diff --git a/README.md b/README.md
index dd0659e..aa15c42 100644
--- a/README.md
+++ b/README.md
@@ -50,13 +50,15 @@ We will use the program [PARENT](https://pubs.acs.org/doi/abs/10.1021/acs.jctc.5
     - Make sure all trajectories (.xyz files) are inside Processing/ntraj/ first
     - The 6 indices should be 6 13 4 14 10 12
     - Either use interactive input or traj.conf (1st line: reset? y/n 2nd line: bifurcation mode (1 or 2) 3rd line: indices of forming bonds)
-    - For trajectories that have not yet been rearranged such as those generated by Progdyn, uncomment lines 339 and 340 and remove 341
-    - It may be necessary to change the RUNPOINT_IDX on line 18 to ensure that the runpoint is found in the trajectories properly
+    - The function of processing trajectories including obtaining TS sampling ensembles, rearrangement, classification can be implemnted via this script. If trajectories have been rearranged , comment line 306.
+    - It may be necessary to change the RUNPOINT_IDX on line 19 to ensure that the runpoint is found in the trajectories properly
 2. Truncation - run Truncation.py 
+    - Cut off the trajectory starting from the position where bond(4,14) length is 5.00Å and stopping when the bond(4,14) length is 1.58Å for the first time
 3. Slicing - run Subsection.py
-    - Adjust the bond lengths on lines 26-27 to select the subsection in question.
-    - Refer to cycloaddition_TS_irc_rev.log for the intrinsic reaction coordinate (IRC) calculation that bridges cycloaddtion TS1 to Cope TS2, and to cope_TS_irc_rev.log for the IRC that bridges Cope TS2 to the product with formation of bond (4,14).
-
+    - Combination all the trajectories that form product A(i.e., formation of bond(4,14))
+    - The bond(4,14) length range is 2.90Å to 1.58Å, refer to cycloaddition_TS_irc_rev.log for the intrinsic reaction coordinate (IRC) calculation that bridges cycloaddtion TS1 to Cope TS2, and to cope_TS_irc_rev.log for the IRC that bridges Cope TS2 to the product with formation of bond (4,14).
+    - Divide the bond length range into N(ten here) equal parts and adjust the bond lengths on lines 31-32 to select the subsection in question.
+    - Count the number of points falling into the range for convergence analysis
 ### Section 3 - Analysis with PARENT (Code adopted from https://github.com/markusfleck/PARENT)
 1. Convert the subsectioned .xyz files to .xtc
 
@@ -64,7 +66,7 @@ We will use the program [PARENT](https://pubs.acs.org/doi/abs/10.1021/acs.jctc.5
 
     - Be sure to adjust the file names inside to get all trajectories from the Subsection folder
     - The mdtraj module may need to be installed if not already present
-2. Move all .xtc files and the .top file from Section 1 to test_system inside PARENT-master
+2. Move all .xtc files and the .top file from Section 2 and 1 to test_system inside PARENT-master
 3. Revise the path TRJ and TOP inside PARENT-master/parameters-xin
 4. Run PARENT
     1. Make sure you have the latest versions of GCC and OpenMPI
@@ -76,8 +78,7 @@ We will use the program [PARENT](https://pubs.acs.org/doi/abs/10.1021/acs.jctc.5
     5. Run run.sh with the parameters file
    
             ./run.sh parameter-xin
-         
-5. Make a directory inside PARENT-master called total_outputs and move PARENT-master_MIST.txt in every output file into total_outputs
-6. Run entropy_anal.py - total_outputs.xls and D1_D2_conf.txt are the analysis files.(the units of numbers in output files are k<sub>b</sub>)
 
-        python3 entropy_anal.py
+5. Obtain the total configuration entropy from PARENT-master_MIST.txt in each output file.(the units of numbers in output files are k<sub>b</sub>, unit conversion method from k<sub>b</sub> to kcal/mol is in the output analysis file)   
+
+
diff --git a/scripts/ParentAnalysis/2.768_2.636_bondlength.xtc b/scripts/ParentAnalysis/2.768_2.636_bondlength.xtc
new file mode 100644
index 0000000..ceb86cd
Binary files /dev/null and b/scripts/ParentAnalysis/2.768_2.636_bondlength.xtc differ
diff --git a/scripts/ParentAnalysis/2.768_2.636_bondlength/PARENT-master.bat b/scripts/ParentAnalysis/2.768_2.636_bondlength/PARENT-master.bat
new file mode 100644
index 0000000..f82d855
Binary files /dev/null and b/scripts/ParentAnalysis/2.768_2.636_bondlength/PARENT-master.bat differ
diff --git a/scripts/ParentAnalysis/2.768_2.636_bondlength/PARENT-master.par b/scripts/ParentAnalysis/2.768_2.636_bondlength/PARENT-master.par
new file mode 100644
index 0000000..0ba4233
Binary files /dev/null and b/scripts/ParentAnalysis/2.768_2.636_bondlength/PARENT-master.par differ
diff --git a/scripts/ParentAnalysis/2.768_2.636_bondlength/PARENT-master_MIE.txt b/scripts/ParentAnalysis/2.768_2.636_bondlength/PARENT-master_MIE.txt
new file mode 100644
index 0000000..479f73e
--- /dev/null
+++ b/scripts/ParentAnalysis/2.768_2.636_bondlength/PARENT-master_MIE.txt
@@ -0,0 +1,1846 @@
+bond 1   -0.436749864651
+bond 2   -1.85192058215
+bond 3   -1.91092859251
+bond 4   -2.08188103993
+bond 5   -1.27605195887
+bond 6   -1.89310109256
+bond 7   -1.18208431614
+bond 8   -0.0577863000688
+bond 9   -1.78055043784
+bond 10   -1.46530298023
+bond 11   -1.8907171143
+bond 12   -2.01026804887
+bond 13   -2.96563369291
+bond 14   -1.28430216781
+bond 15   -1.85628199937
+bond 16   -1.72660524378
+bond 17   -1.67524453122
+bond 18   -2.12043035392
+bond 19   -1.21103189376
+bond 20   -1.62872009138
+bond 21   -2.88528155664
+angle 1   -2.78651541124
+angle 2   -1.72108224195
+angle 3   -0.873918952072
+angle 4   -3.32012801196
+angle 5   -2.3622935368
+angle 6   -1.31220912939
+angle 7   -2.19785145835
+angle 8   -1.38033976281
+angle 9   -1.28066870476
+angle 10   -1.04051537665
+angle 11   -3.08557805495
+angle 12   -1.38679615388
+angle 13   -1.76589439365
+angle 14   -2.88248164903
+angle 15   -2.30669048381
+angle 16   -2.33769316142
+angle 17   -2.3285618781
+angle 18   -2.47180090611
+angle 19   -2.47612996993
+angle 20   -1.6203134378
+dihedral 1   -0.30428580235
+dihedral 2   -0.354733074701
+dihedral 3   -0.936447217164
+dihedral 4   -0.615007908559
+dihedral 5   -0.598810328799
+dihedral 6   -1.54361055383
+dihedral 7   -1.82091694198
+dihedral 8   -1.4575805327
+dihedral 9   -0.719528079961
+dihedral 10   -2.36143043802
+dihedral 11   -1.8381463659
+dihedral 12   -2.20351402485
+dihedral 13   -1.66606709218
+dihedral 14   -2.8921672581
+dihedral 15   -3.05315495879
+dihedral 16   -1.99558145817
+dihedral 17   -1.87668224557
+dihedral 18   -1.48458908977
+dihedral 19   -1.41728192306
+bond-bond 1  2   -4.41554654382   2.12687609702
+bond-bond 1  3   -4.6033401935   2.25566173634
+bond-bond 1  4   -4.66906360873   2.15043270415
+bond-bond 1  5   -4.57309233633   2.86029051281
+bond-bond 1  6   -4.82343426213   2.49358330492
+bond-bond 1  7   -4.3533717362   2.73453755541
+bond-bond 1  8   -2.68962880466   2.19509263994
+bond-bond 1  9   -4.76320842179   2.54590811929
+bond-bond 1  10   -4.55627231679   2.65421947191
+bond-bond 1  11   -4.90136836737   2.57390138841
+bond-bond 1  12   -4.70498703217   2.25796911864
+bond-bond 1  13   -5.96495834353   2.56257478596
+bond-bond 1  14   -4.37527150438   2.65421947191
+bond-bond 1  15   -4.77606350461   2.48303164059
+bond-bond 1  16   -4.96076914254   2.79741403411
+bond-bond 1  17   -4.62301930558   2.51102490971
+bond-bond 1  18   -4.82725087779   2.27007065922
+bond-bond 1  19   -4.25656635641   2.608784598
+bond-bond 1  20   -4.63628902401   2.57081906799
+bond-bond 1  21   -5.6269852901   2.30495386881
+bond-bond 2  3   -5.86920134646   2.1063521718
+bond-bond 2  4   -6.1235541978   2.18975257573
+bond-bond 2  5   -5.83895348929   2.71098094827
+bond-bond 2  6   -6.15217189379   2.40715021908
+bond-bond 2  7   -5.68210936786   2.64810446957
+bond-bond 2  8   -3.95548995762   2.0457830754
+bond-bond 2  9   -6.21769901086   2.58522799087
+bond-bond 2  10   -5.94788642716   2.63066286478
+bond-bond 2  11   -6.23010599903   2.48746830258
+bond-bond 2  12   -6.15947762124   2.29728899022
+bond-bond 2  13   -7.29369597519   2.47614170013
+bond-bond 2  14   -5.64113265734   2.50490990737
+bond-bond 2  15   -6.10480113627   2.39659855475
+bond-bond 2  16   -6.35238325291   2.77385742698
+bond-bond 2  17   -5.95175693724   2.42459182387
+bond-bond 2  18   -6.28174146687   2.30939053079
+bond-bond 2  19   -5.58530398807   2.52235151216
+bond-bond 2  20   -5.90215017698   2.42150950345
+bond-bond 2  21   -7.08147587917   2.34427374038
+bond-bond 3  4   -6.05984193266   2.06703230023
+bond-bond 3  5   -5.83811770286   2.65113715148
+bond-bond 3  6   -6.08845962865   2.28442994359
+bond-bond 3  7   -5.74415006013   2.65113715148
+bond-bond 3  8   -4.01753064989   2.04881575731
+bond-bond 3  9   -6.15398674572   2.46250771537
+bond-bond 3  10   -5.88417416202   2.50794258928
+bond-bond 3  11   -6.2292702126   2.42762450579
+bond-bond 3  12   -6.1586418348   2.23744519342
+bond-bond 3  13   -7.29286018875   2.41629790333
+bond-bond 3  14   -5.7031733496   2.50794258928
+bond-bond 3  15   -6.16684182854   2.39963123667
+bond-bond 3  16   -6.28867098777   2.65113715148
+bond-bond 3  17   -5.9509211508   2.36474802708
+bond-bond 3  18   -6.21802920172   2.1866702553
+bond-bond 3  19   -5.58446820164   2.46250771537
+bond-bond 3  20   -5.83843791183   2.29878922795
+bond-bond 3  21   -7.01776361403   2.22155346488
+bond-bond 4  5   -6.1553470329   2.79741403411
+bond-bond 4  6   -6.34281247999   2.36783034751
+bond-bond 4  7   -5.93562643277   2.6716610767
+bond-bond 4  8   -4.20900702252   2.06933968253
+bond-bond 4  9   -6.40833959706   2.54590811929
+bond-bond 4  10   -6.20140349206   2.65421947191
+bond-bond 4  11   -6.48362306394   2.51102490971
+bond-bond 4  12   -6.28724172874   2.19509263994
+bond-bond 4  13   -7.5472130401   2.49969830726
+bond-bond 4  14   -6.02040267965   2.65421947191
+bond-bond 4  15   -6.35831820118   2.42015516189
+bond-bond 4  16   -6.54302383911   2.73453755541
+bond-bond 4  17   -6.14239752344   2.3852719523
+bond-bond 4  18   -6.28375261695   2.08144122311
+bond-bond 4  19   -5.83882105298   2.54590811929
+bond-bond 4  20   -6.09279076318   2.38218963187
+bond-bond 4  21   -7.27211646537   2.30495386881
+bond-bond 5  6   -6.18396472889   3.01481167747
+bond-bond 5  7   -5.77677868167   3.31864240666
+bond-bond 5  8   -3.98728279272   2.65344453378
+bond-bond 5  9   -6.18661536726   3.13001297055
+bond-bond 5  10   -5.97967926226   3.23832432316
+bond-bond 5  11   -6.32477531284   3.15800623967
+bond-bond 5  12   -6.12839397764   2.8420739699
+bond-bond 5  13   -7.4512417677   3.20955611592
+bond-bond 5  14   -5.79867844984   3.23832432316
+bond-bond 5  15   -6.19947045008   3.06713649184
+bond-bond 5  16   -6.38417608801   3.38151888536
+bond-bond 5  17   -6.04642625105   3.09512976096
+bond-bond 5  18   -6.12490486585   2.72842255307
+bond-bond 5  19   -5.67997330188   3.19288944925
+bond-bond 5  20   -5.93394301208   3.02917096183
+bond-bond 5  21   -7.05039223557   2.88905872006
+bond-bond 6  7   -6.02712060746   2.95193519876
+bond-bond 6  8   -4.30050119722   2.34961380459
+bond-bond 6  9   -6.43695729305   2.76330576265
+bond-bond 6  10   -6.23002118805   2.87161711527
+bond-bond 6  11   -6.51224075993   2.72842255307
+bond-bond 6  12   -6.63024181825   2.72687267682
+bond-bond 6  13   -7.63870721479   2.77997242932
+bond-bond 6  14   -5.98614389693   2.80874063656
+bond-bond 6  15   -6.44981237587   2.70042928395
+bond-bond 6  16   -6.63451801381   3.01481167747
+bond-bond 6  17   -6.29676817684   2.72842255307
+bond-bond 6  18   -6.50099974906   2.48746830258
+bond-bond 6  19   -5.93031522767   2.82618224136
+bond-bond 6  20   -6.18428493787   2.66246375394
+bond-bond 6  21   -7.30073416136   2.52235151216
+bond-bond 7  8   -3.76756219258   2.52769157638
+bond-bond 7  9   -6.02977124583   3.06713649184
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+bond-bond 7  16   -6.22733196658   3.31864240666
+bond-bond 7  17   -5.82670565091   2.96937680356
+bond-bond 7  18   -6.09381370183   2.79129903177
+bond-bond 7  19   -5.52312918045   3.13001297055
+bond-bond 7  20   -5.77709889064   2.96629448313
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+bond-bond 8  9   -4.24027535688   2.40193861897
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+bond-bond 8  12   -4.24493044596   2.17687609702
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+bond-bond 8  15   -4.3160069184   2.40193861897
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+bond-bond 8  19   -3.7336332915   2.46481509767
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+bond-bond 9  10   -6.29554830512   3.04969488705
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+bond-bond 9  20   -6.31268853364   2.90341800442
+bond-bond 9  21   -7.30338479972   2.63755280524
+bond-bond 10  11   -6.30795529329   2.95193519876
+bond-bond 10  12   -6.2373269155   2.7617558864
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+bond-bond 10  14   -5.7818584303   3.03225328226
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+bond-bond 10  17   -6.0296062315   2.88905872006
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+bond-bond 10  20   -6.04287594994   2.94885287834
+bond-bond 10  21   -7.09644869473   2.74586415786
+bond-bond 11  12   -6.45667000867   2.5556848455
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+bond-bond 11  17   -6.37470228208   2.80874063656
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+bond-bond 11  19   -6.00824933291   2.90650032485
+bond-bond 11  20   -6.32509552181   2.80565831614
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+bond-bond 12  13   -7.58313646353   2.60723472175
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+bond-bond 12  20   -6.12871418661   2.48972604637
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+bond-bond 13  16   -7.83891857391   3.14667963721
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+bond-bond 13  19   -7.13471578778   2.9580502011
+bond-bond 13  20   -7.38868549797   2.79433171368
+bond-bond 13  21   -8.50513472146   2.65421947191
+bond-bond 14  15   -6.00164961812   2.86106545094
+bond-bond 14  16   -6.18635525605   3.17544784446
+bond-bond 14  17   -5.84860541909   2.88905872006
+bond-bond 14  18   -5.9270840339   2.52235151216
+bond-bond 14  19   -5.48215246992   2.98681840835
+bond-bond 14  20   -5.73612218012   2.82309992093
+bond-bond 14  21   -6.85257140361   2.68298767915
+bond-bond 15  16   -6.65002373499   3.06713649184
+bond-bond 15  17   -6.24939741932   2.71787088874
+bond-bond 15  18   -6.39075251283   2.41404015955
+bond-bond 15  19   -5.94582094886   2.87850705573
+bond-bond 15  20   -6.19979065905   2.71478856831
+bond-bond 15  21   -7.31623988254   2.57467632654
+bond-bond 16  17   -6.43410305726   3.03225328226
+bond-bond 16  18   -6.57545815077   2.72842255307
+bond-bond 16  19   -6.13052658679   3.19288944925
+bond-bond 16  20   -6.38449629699   3.02917096183
+bond-bond 16  21   -7.50094552048   2.88905872006
+bond-bond 17  18   -6.30058479251   2.50490990737
+bond-bond 17  19   -5.72990027112   2.84362384615
+bond-bond 17  20   -6.04674646002   2.74278183743
+bond-bond 17  21   -7.10031920481   2.53979311695
+bond-bond 18  19   -5.87125536463   2.53979311695
+bond-bond 18  20   -6.25097803224   2.50182758694
+bond-bond 18  21   -7.30455077703   2.29883886647
+bond-bond 19  20   -5.80604646826   2.96629448313
+bond-bond 19  21   -6.79674273435   2.70042928395
+bond-bond 20  21   -7.05071244454   2.53671079653
+bond-angle 1  1   -5.81460826909   2.59134299321
+bond-angle 1  2   -4.49689424687   2.33906214026
+bond-angle 1  3   -3.96488828863   2.65421947191
+bond-angle 1  4   -6.33077926502   2.57390138841
+bond-angle 1  5   -5.04646085576   2.24741745432
+bond-angle 1  6   -4.38573686116   2.63677786712
+bond-angle 1  7   -4.95391447617   2.31931315317
+bond-angle 1  8   -4.33345460138   2.51636497392
+bond-angle 1  9   -4.38907964611   2.6716610767
+bond-angle 1  10   -4.30267254454   2.82540730323
+bond-angle 1  11   -6.03335282931   2.51102490971
+bond-angle 1  12   -4.41488901173   2.59134299321
+bond-angle 1  13   -4.77346332629   2.57081906799
+bond-angle 1  14   -5.99089259038   2.6716610767
+bond-angle 1  15   -5.39765982037   2.65421947191
+bond-angle 1  16   -5.55441545539   2.77997242932
+bond-angle 1  17   -5.10437388302   2.33906214026
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+dihedral-dihedral 8  9   -5.19192029013   3.01481167747
+dihedral-dihedral 8  10   -6.81638104339   2.99737007267
+dihedral-dihedral 8  11   -6.10446753516   2.80874063656
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+dihedral-dihedral 8  13   -6.03014794972   2.90650032485
+dihedral-dihedral 8  14   -7.19259669881   2.84284890802
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+dihedral-dihedral 8  16   -5.87770417622   2.42454218536
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+dihedral-dihedral 8  19   -5.76392117581   2.88905872006
+dihedral-dihedral 9  10   -6.03289371675   2.95193519876
+dihedral-dihedral 9  11   -5.38385668722   2.82618224136
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+dihedral-dihedral 9  13   -5.30953710178   2.92394192964
+dihedral-dihedral 9  14   -6.53486232958   2.92316699152
+dihedral-dihedral 9  15   -6.61553194678   2.84284890802
+dihedral-dihedral 9  16   -5.21996980698   2.50486026886
+dihedral-dihedral 9  17   -5.17011171395   2.57390138841
+dihedral-dihedral 9  18   -5.17041165286   2.96629448313
+dihedral-dihedral 9  19   -5.10618680657   2.96937680356
+dihedral-dihedral 10  11   -6.94544096178   2.74586415786
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+dihedral-dihedral 10  19   -6.66777108114   2.88905872006
+dihedral-dihedral 11  12   -6.57012690525   2.5284665145
+dihedral-dihedral 11  13   -6.22208434682   2.71787088874
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+dihedral-dihedral 11  15   -7.46520271311   2.57390138841
+dihedral-dihedral 11  16   -6.13251705202   2.29878922795
+dihedral-dihedral 11  17   -6.08265895898   2.36783034751
+dihedral-dihedral 11  18   -6.08295889789   2.76022344222
+dihedral-dihedral 11  19   -5.9558575729   2.70042928395
+dihedral-dihedral 12  13   -6.55868379852   2.68910268149
+dihedral-dihedral 12  14   -7.78400902631   2.68832774337
+dihedral-dihedral 12  15   -7.94499672701   2.68832774337
+dihedral-dihedral 12  16   -6.40624002502   2.207144542
+dihedral-dihedral 12  17   -6.48213488939   2.40193861897
+dihedral-dihedral 12  18   -6.4824348283   2.79433171368
+dihedral-dihedral 12  19   -6.35533350331   2.73453755541
+dihedral-dihedral 13  14   -7.43596646788   2.87773211761
+dihedral-dihedral 13  15   -7.45375960638   2.73453755541
+dihedral-dihedral 13  16   -6.05819746658   2.39654891624
+dihedral-dihedral 13  17   -6.19696880966   2.65421947191
+dihedral-dihedral 13  18   -6.13439226986   2.98373608792
+dihedral-dihedral 13  19   -5.94441446617   2.86106545094
+dihedral-dihedral 14  15   -8.67908483417   2.73376261728
+dihedral-dihedral 14  16   -7.28352269438   2.39577397811
+dihedral-dihedral 14  17   -7.35941755875   2.59056805508
+dihedral-dihedral 14  18   -7.23396454025   2.85720819239
+dihedral-dihedral 14  19   -7.10686321526   2.79741403411
+dihedral-dihedral 15  16   -7.30131583288   2.25257941591
+dihedral-dihedral 15  17   -7.50296365466   2.57312645029
+dihedral-dihedral 15  18   -7.37751063616   2.83976658759
+dihedral-dihedral 15  19   -7.18753283246   2.71709595061
+dihedral-dihedral 16  17   -6.10740151486   2.23513781112
+dihedral-dihedral 16  18   -5.85619553896   2.37602499102
+dihedral-dihedral 16  19   -5.72909421397   2.31623083274
+dihedral-dihedral 17  18   -6.13816144423   2.77689010889
+dihedral-dihedral 17  19   -5.94818364054   2.65421947191
+dihedral-dihedral 18  19   -5.86816549595   2.96629448313
+TOTAL 1D BONDS ENTROPY = -35.1908738589
+TOTAL 1D ANGLES ENTROPY = -40.9374626747
+TOTAL 1D DIHEDRALS ENTROPY = -29.1395352944
+TOTAL 2D BONDS-BONDS ENTROPY = -1264.98768093
+TOTAL 2D BONDS-BONDS MUTUAL INFORMATION = 561.170203747
+TOTAL 2D BONDS-ANGLES ENTROPY = -2721.6216515
+TOTAL 2D BONDS-ANGLES MUTUAL INFORMATION = 1158.11745815
+TOTAL 2D BONDS-DIHEDRALS ENTROPY = -2350.89379124
+TOTAL 2D BONDS-DIHEDRALS MUTUAL INFORMATION = 1070.33694673
+TOTAL 2D ANGLES-ANGLES ENTROPY = -1318.79979414
+TOTAL 2D ANGLES-ANGLES MUTUAL INFORMATION = 540.988003323
+TOTAL 2D ANGLES-DIHEDRALS ENTROPY = -2414.36585745
+TOTAL 2D ANGLES-DIHEDRALS MUTUAL INFORMATION = 1053.76336074
+TOTAL 2D DIHEDRALS-DIHEDRALS ENTROPY = -985.606594636
+TOTAL 2D DIHEDRALS-DIHEDRALS MUTUAL INFORMATION = 461.094959336
+TOTAL CONFIGURATIONAL ENTROPY = -4950.73880386
diff --git a/scripts/ParentAnalysis/2.768_2.636_bondlength/PARENT-master_MIE_topology.txt b/scripts/ParentAnalysis/2.768_2.636_bondlength/PARENT-master_MIE_topology.txt
new file mode 100644
index 0000000..6b362d7
--- /dev/null
+++ b/scripts/ParentAnalysis/2.768_2.636_bondlength/PARENT-master_MIE_topology.txt
@@ -0,0 +1,63 @@
+#bond #atom1 #atom2 
+1 8 5
+2 5 4
+3 4 6
+4 8 9
+5 8 10
+6 6 1
+7 6 7
+8 6 13
+9 10 11
+10 1 2
+11 1 3
+12 13 12
+13 13 16
+14 13 20
+15 12 15
+16 12 18
+17 20 14
+18 20 21
+19 20 22
+20 18 19
+21 14 17
+#angle #atom1 #atom2 #atom3
+1 8 5 4
+2 5 4 6
+3 4 8 9
+4 4 8 10
+5 4 6 1
+6 4 6 7
+7 4 6 13
+8 8 10 11
+9 6 1 2
+10 6 1 3
+11 6 13 12
+12 6 13 16
+13 6 13 20
+14 13 12 15
+15 13 12 18
+16 13 20 14
+17 13 20 21
+18 13 20 22
+19 12 18 19
+20 20 14 17
+#dihedral #atom1 #atom2 #atom3 #atom4    dihedral_type(common=0,pseudo=1,improper=-1)   phaseangle_of(-1 if no phaseangle)
+1 8 5 4 6 -1 -1
+2 5 4 8 9 0 -1
+3 5 4 8 10 0 2
+4 5 4 6 1 0 -1
+5 5 4 6 7 0 4
+6 5 4 6 13 0 4
+7 4 8 10 11 0 -1
+8 4 6 1 2 0 -1
+9 4 6 1 3 0 8
+10 4 6 13 12 0 -1
+11 4 6 13 16 0 10
+12 4 6 13 20 0 10
+13 6 13 12 15 0 14
+14 6 13 12 18 0 -1
+15 6 13 20 14 0 -1
+16 6 13 20 21 0 15
+17 6 13 20 22 0 15
+18 13 12 18 19 0 -1
+19 13 20 14 17 0 -1
diff --git a/scripts/ParentAnalysis/2.768_2.636_bondlength/PARENT-master_MIST.txt b/scripts/ParentAnalysis/2.768_2.636_bondlength/PARENT-master_MIST.txt
new file mode 100644
index 0000000..184365b
--- /dev/null
+++ b/scripts/ParentAnalysis/2.768_2.636_bondlength/PARENT-master_MIST.txt
@@ -0,0 +1,69 @@
+b b 1 5   MI: 2.86029051281   left to process: 59
+b b 5 16   MI: 3.38151888536   left to process: 58
+b b 16 7   MI: 3.31864240666   left to process: 57
+b a 5 9   MI: 3.31864240666   left to process: 56
+b a 16 3   MI: 3.30120080187   left to process: 55
+b a 16 10   MI: 3.28375919708   left to process: 54
+b a 16 14   MI: 3.25576592796   left to process: 53
+b a 5 19   MI: 3.25576592796   left to process: 52
+b b 16 10   MI: 3.23832432316   left to process: 51
+b a 16 15   MI: 3.23832432316   left to process: 50
+b b 5 14   MI: 3.23832432316   left to process: 49
+b d 5 9   MI: 3.23832432316   left to process: 48
+b d 16 18   MI: 3.23524200274   left to process: 47
+b a 16 16   MI: 3.22088271837   left to process: 46
+b a 16 6   MI: 3.22088271837   left to process: 45
+b b 5 13   MI: 3.20955611592   left to process: 44
+b b 16 9   MI: 3.19288944925   left to process: 43
+b b 16 19   MI: 3.19288944925   left to process: 42
+b a 16 20   MI: 3.19288944925   left to process: 41
+b d 16 7   MI: 3.17544784446   left to process: 40
+b a 16 12   MI: 3.17544784446   left to process: 39
+b d 16 8   MI: 3.15800623967   left to process: 38
+b d 16 10   MI: 3.15800623967   left to process: 37
+b b 5 11   MI: 3.15800623967   left to process: 36
+b d 5 5   MI: 3.15492391924   left to process: 35
+b d 16 13   MI: 3.13001297055   left to process: 34
+b d 16 1   MI: 3.12923803242   left to process: 33
+b d 16 4   MI: 3.12923803242   left to process: 32
+b d 16 14   MI: 3.12923803242   left to process: 31
+b d 16 19   MI: 3.11257136576   left to process: 30
+b a 16 11   MI: 3.09512976096   left to process: 29
+b a 16 4   MI: 3.09512976096   left to process: 28
+b b 5 17   MI: 3.09512976096   left to process: 27
+a a 14 13   MI: 3.09204744054   left to process: 26
+b b 16 15   MI: 3.06713649184   left to process: 25
+b a 16 8   MI: 3.03759334647   left to process: 24
+b a 16 18   MI: 3.03225328226   left to process: 23
+b b 16 20   MI: 3.02917096183   left to process: 22
+b b 16 6   MI: 3.01481167747   left to process: 21
+b d 16 6   MI: 3.00348507501   left to process: 20
+b a 16 1   MI: 2.98681840835   left to process: 19
+b d 7 15   MI: 2.98604347022   left to process: 18
+b d 5 2   MI: 2.98604347022   left to process: 17
+b d 16 11   MI: 2.96937680356   left to process: 16
+a d 9 12   MI: 2.94060859631   left to process: 15
+a a 8 2   MI: 2.93983365818   left to process: 14
+a a 10 7   MI: 2.93141127354   left to process: 13
+b a 16 17   MI: 2.92316699152   left to process: 12
+b b 16 21   MI: 2.88905872006   left to process: 11
+b d 16 17   MI: 2.84284890802   left to process: 10
+b b 16 12   MI: 2.8420739699   left to process: 9
+b a 16 5   MI: 2.83152230557   left to process: 8
+b b 5 4   MI: 2.79741403411   left to process: 7
+b b 7 18   MI: 2.79129903177   left to process: 6
+b b 16 2   MI: 2.77385742698   left to process: 5
+a d 10 3   MI: 2.76632101249   left to process: 4
+a b 10 3   MI: 2.6791304206   left to process: 3
+b b 16 8   MI: 2.65344453378   left to process: 2
+a d 13 16   MI: 2.59342263438   left to process: 1
+TOTAL 1D BONDS ENTROPY = -35.1908738589
+TOTAL 1D ANGLES ENTROPY = -40.9374626747
+TOTAL 1D DIHEDRALS ENTROPY = -29.1395352944
+TOTAL 2D BONDS-BONDS MUTUAL INFORMATION = 57.743838314
+TOTAL 2D BONDS-ANGLES MUTUAL INFORMATION = 56.1443055918
+TOTAL 2D BONDS-DIHEDRALS MUTUAL INFORMATION = 49.5380467295
+TOTAL 2D ANGLES-ANGLES MUTUAL INFORMATION = 8.96329237226
+TOTAL 2D ANGLES-DIHEDRALS MUTUAL INFORMATION = 8.30035224318
+TOTAL 2D DIHEDRALS-DIHEDRALS MUTUAL INFORMATION = 0
+TOTAL CONFIGURATIONAL ENTROPY = -285.957707079
diff --git a/scripts/ParentAnalysis/2.768_2.636_bondlength/log.txt b/scripts/ParentAnalysis/2.768_2.636_bondlength/log.txt
new file mode 100644
index 0000000..531f616
--- /dev/null
+++ b/scripts/ParentAnalysis/2.768_2.636_bondlength/log.txt
@@ -0,0 +1,180 @@
+tc6000
+2021年 09月 02日 星期四 19:57:05 CST
+Working directory is /public/home/QZX_HG/qzx/Dynamics/Software/Parent/test/PARENT-master
+make: 对“all”无需做任何事。
+
+
+
+
+
+    BAT_builder, a program to convert a molecular dynamics trajectory from Cartesian to internal bond-angle-torsion coordinates
+    Copyright (C) 2015  Markus Fleck (member of the laboratory of Bojan Zagrovic, University of Vienna)
+
+    This program is free software: you can redistribute it and/or modify
+    it under the terms of the GNU General Public License  version 3
+    as published by the Free Software Foundation.
+
+    This program is distributed in the hope that it will be useful,
+    but WITHOUT ANY WARRANTY; without even the implied warranty of
+    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+    GNU General Public License for more details.
+
+    You should have received a copy of the GNU General Public License
+    along with this program.  If not, see <http://www.gnu.org/licenses/>.
+
+
+
+    A scientific publication about this program has been released in the Journal of Chemical Theory and Computation:
+    "PARENT: A Parallel Software Suite for the Calculation of Configurational Entropy in Biomolecular Systems"
+    DOI: 10.1021/acs.jctc.5b01217
+
+    Please include this citation in works that publish results generated using
+    this program or any modifications of this program.
+
+
+
+
+
+Reading topology.
+Building BAT topology.
+Found 19 dihedrals/impropers.
+Writing .bat trajectory.
+Processed 30 frames.
+Finished writing trajectory.
+--------------------------------------------------------------------------
+The following command line options and corresponding MCA parameter have
+been deprecated and replaced as follows:
+
+  Command line options:
+    Deprecated:  --cpus-per-proc, -cpus-per-proc, --cpus-per-rank, -cpus-per-rank
+    Replacement: --map-by <obj>:PE=N, default <obj>=NUMA
+
+  Equivalent MCA parameter:
+    Deprecated:  rmaps_base_cpus_per_proc
+    Replacement: rmaps_base_mapping_policy=<obj>:PE=N, default <obj>=NUMA
+
+The deprecated forms *will* disappear in a future version of Open MPI.
+Please update to the new syntax.
+--------------------------------------------------------------------------
+[tc6000:34461] SETTING BINDING TO CORE
+[tc6000:34461] MCW rank 0 bound to socket 0[core 0[hwt 0-1]], socket 0[core 1[hwt 0-1]], socket 0[core 2[hwt 0-1]], socket 0[core 3[hwt 0-1]]: [BB/BB/BB/BB/../../../../../..][../../../../../../../../../..]
+[tc6000:34461] 1 more process has sent help message help-orte-rmaps-base.txt / deprecated
+[tc6000:34461] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
+MPI PROCESS: 0, NODENAME: tc6000, MAXTHREADS: 4, NUMTHREADS: 8
+Initiated process = 0 of NCPU=1 processes on machine=tc6000, thread number 3
+Initiated process = 0 of NCPU=1 processes on machine=tc6000, thread number 2
+Initiated process = 0 of NCPU=1 processes on machine=tc6000, thread number 0
+Initiated process = 0 of NCPU=1 processes on machine=tc6000, thread number 1
+
+
+
+
+
+    PARENT, a parallel program to compute the configurational entropy from a molecular dynamics trajectory
+    Copyright (C) 2015  Markus Fleck (member of the laboratory of Bojan Zagrovic, University of Vienna)
+
+    This program is free software: you can redistribute it and/or modify
+    it under the terms of the GNU General Public License  version 3
+    as published by the Free Software Foundation.
+
+    This program is distributed in the hope that it will be useful,
+    but WITHOUT ANY WARRANTY; without even the implied warranty of
+    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+    GNU General Public License for more details.
+
+    You should have received a copy of the GNU General Public License
+    along with this program.  If not, see <http://www.gnu.org/licenses/>.
+
+
+
+    A scientific publication about this program has been released in the Journal of Chemical Theory and Computation:
+    "PARENT: A Parallel Software Suite for the Calculation of Configurational Entropy in Biomolecular Systems"
+    DOI: 10.1021/acs.jctc.5b01217
+
+    Please include this citation in works that publish results generated using
+    this program or any modifications of this program.
+
+
+
+
+
+Reading file PARENT-master.bat .
+PARENT-master.bat specs:
+Precision: double #Atoms: 22 #Frames: 30
+Reading frame 0 and the following.
+READIN AND DISTRIBUTION COMPLETED FOR MPI PROCESS 0.
+CALCULATION OF EXTREMA COMPLETED FOR RANK 0.
+1D BONDS CALCULATION COMPLETED FOR MPI PROCESS 0.
+1D ANGLES CALCULATION COMPLETED FOR MPI PROCESS 0.
+1D DIHEDRALS CALCULATION COMPLETED FOR MPI PROCESS 0.
+2D BONDS-BONDS, BONDS-ANGLES AND BONDS-DIHEDRALS CALCULATION COMPLETED FOR MPI PROCESS 0.
+2D ANGLES-ANGLES AND ANGLES-DIHEDRALS CALCULATION COMPLETED FOR MPI PROCESS 0.
+2D DIHEDRALS-DIHEDRALS CALCULATION COMPLETED FOR MPI PROCESS 0.
+MPI PROCESS 0 FINISHED.
+Initialization + readin time: 8.41912
+Calculation time: 0.009405
+Output time: 0.000129
+Total execution time: 8.42866
+PROGRAM FINISHED SUCCESSFULLY.
+--------------------------------------------------------------------------
+The following command line options and corresponding MCA parameter have
+been deprecated and replaced as follows:
+
+  Command line options:
+    Deprecated:  --cpus-per-proc, -cpus-per-proc, --cpus-per-rank, -cpus-per-rank
+    Replacement: --map-by <obj>:PE=N, default <obj>=NUMA
+
+  Equivalent MCA parameter:
+    Deprecated:  rmaps_base_cpus_per_proc
+    Replacement: rmaps_base_mapping_policy=<obj>:PE=N, default <obj>=NUMA
+
+The deprecated forms *will* disappear in a future version of Open MPI.
+Please update to the new syntax.
+--------------------------------------------------------------------------
+[tc6000:00732] SETTING BINDING TO CORE
+[tc6000:00732] MCW rank 0 bound to socket 0[core 0[hwt 0-1]], socket 0[core 1[hwt 0-1]], socket 0[core 2[hwt 0-1]], socket 0[core 3[hwt 0-1]]: [BB/BB/BB/BB/../../../../../..][../../../../../../../../../..]
+Initiated process = 0 of NCPU=1 processes on machine=tc6000, thread number 0
+Initiated process = 0 of NCPU=1 processes on machine=tc6000, thread number 1
+Initiated process = 0 of NCPU=1 processes on machine=tc6000, thread number 2
+Initiated process = 0 of NCPU=1 processes on machine=tc6000, thread number 3
+
+
+
+
+
+    A program to calculate the MIST approximation of the configurational entropy from the output of the PARENT program
+    Copyright (C) 2015  Markus Fleck, as a representative of the working group of Bojan Zagrovic, University of Vienna
+
+    This program is free software: you can redistribute it and/or modify
+    it under the terms of the GNU General Public License  version 3
+    as published by the Free Software Foundation.
+
+    This program is distributed in the hope that it will be useful,
+    but WITHOUT ANY WARRANTY; without even the implied warranty of
+    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+    GNU General Public License for more details.
+
+    You should have received a copy of the GNU General Public License
+    along with this program.  If not, see <http://www.gnu.org/licenses/>.
+
+
+
+    A scientific publication about this program has been released in the Journal of Chemical Theory and Computation:
+    "PARENT: A Parallel Software Suite for the Calculation of Configurational Entropy in Biomolecular Systems"
+    DOI: 10.1021/acs.jctc.5b01217
+
+    Please include this citation in works that publish results generated using
+    this program or any modifications of this program.
+
+
+
+
+
+MPI PROCESS 0 FINISHED.
+Initialization + readin time: 0.067803
+Calculation time: 0.001439
+Total execution time: 0.069242
+PROGRAM FINISHED SUCCESSFULLY.
+[tc6000:00732] 1 more process has sent help message help-orte-rmaps-base.txt / deprecated
+[tc6000:00732] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
+2021年 09月 02日 星期四 19:57:34 CST
diff --git a/scripts/ParentAnalysis/2.84_2.73_bondlength.xtc b/scripts/ParentAnalysis/2.84_2.73_bondlength.xtc
deleted file mode 100644
index f2fc0bb..0000000
Binary files a/scripts/ParentAnalysis/2.84_2.73_bondlength.xtc and /dev/null differ
diff --git a/scripts/ParentAnalysis/2.900_2.768_bondlength.xtc b/scripts/ParentAnalysis/2.900_2.768_bondlength.xtc
new file mode 100644
index 0000000..91fa467
Binary files /dev/null and b/scripts/ParentAnalysis/2.900_2.768_bondlength.xtc differ
diff --git a/scripts/ParentAnalysis/2.900_2.768_bondlength/PARENT-master.bat b/scripts/ParentAnalysis/2.900_2.768_bondlength/PARENT-master.bat
new file mode 100644
index 0000000..243783f
Binary files /dev/null and b/scripts/ParentAnalysis/2.900_2.768_bondlength/PARENT-master.bat differ
diff --git a/scripts/ParentAnalysis/2.900_2.768_bondlength/PARENT-master.par b/scripts/ParentAnalysis/2.900_2.768_bondlength/PARENT-master.par
new file mode 100644
index 0000000..a13e783
Binary files /dev/null and b/scripts/ParentAnalysis/2.900_2.768_bondlength/PARENT-master.par differ
diff --git a/scripts/ParentAnalysis/2.900_2.768_bondlength/PARENT-master_MIE.txt b/scripts/ParentAnalysis/2.900_2.768_bondlength/PARENT-master_MIE.txt
new file mode 100644
index 0000000..865e911
--- /dev/null
+++ b/scripts/ParentAnalysis/2.900_2.768_bondlength/PARENT-master_MIE.txt
@@ -0,0 +1,1846 @@
+bond 1   -0.461470053062
+bond 2   -1.9526655446
+bond 3   -2.83493815834
+bond 4   -2.17119829138
+bond 5   -2.09460226972
+bond 6   -3.16899266072
+bond 7   -2.46827421152
+bond 8   -0.708970238748
+bond 9   -2.67711858823
+bond 10   -2.43869181107
+bond 11   -2.77664091931
+bond 12   -2.80716131739
+bond 13   -3.8776320558
+bond 14   -3.9352881908
+bond 15   -3.20797985353
+bond 16   -2.4999387841
+bond 17   -2.27373748529
+bond 18   -2.19670708096
+bond 19   -2.78245032823
+bond 20   -3.16225775824
+bond 21   -3.3730670712
+angle 1   -3.45537374918
+angle 2   -2.09891617172
+angle 3   -2.42842590618
+angle 4   -3.15674240993
+angle 5   -2.9532893645
+angle 6   -2.19068005834
+angle 7   -3.45323477244
+angle 8   -2.451405141
+angle 9   -2.58365615477
+angle 10   -2.30729799674
+angle 11   -4.0680965024
+angle 12   -1.86973657578
+angle 13   -3.19895481086
+angle 14   -4.15173204995
+angle 15   -3.98131327895
+angle 16   -3.80662511421
+angle 17   -2.33968316718
+angle 18   -3.55697010781
+angle 19   -3.45272659761
+angle 20   -2.99893721727
+dihedral 1   -2.10894910218
+dihedral 2   -1.12215284846
+dihedral 3   -1.05255230124
+dihedral 4   -2.61344542847
+dihedral 5   -1.59059298521
+dihedral 6   -2.5301333047
+dihedral 7   -2.75436650882
+dihedral 8   -2.197276828
+dihedral 9   -1.95995597755
+dihedral 10   -2.64095142314
+dihedral 11   -2.98483139006
+dihedral 12   -3.40275486095
+dihedral 13   -2.43979341595
+dihedral 14   -3.6486265746
+dihedral 15   -3.93377677937
+dihedral 16   -3.33679072319
+dihedral 17   -2.42611931213
+dihedral 18   -3.3383816209
+dihedral 19   -1.79747602743
+bond-bond 1  2   -4.84219797852   2.42806238086
+bond-bond 1  3   -4.98018127512   1.68377306373
+bond-bond 1  4   -5.06073072531   2.42806238086
+bond-bond 1  5   -4.98413470364   2.42806238086
+bond-bond 1  6   -6.05852509464   2.42806238086
+bond-bond 1  7   -5.04342425193   2.11367998734
+bond-bond 1  8   -3.08332507041   1.9128847786
+bond-bond 1  9   -5.56665102216   2.42806238086
+bond-bond 1  10   -5.48541544175   2.58525357762
+bond-bond 1  11   -5.66617335323   2.42806238086
+bond-bond 1  12   -4.95240443418   1.68377306373
+bond-bond 1  13   -6.92435568648   2.58525357762
+bond-bond 1  14   -6.46683421923   2.07007597536
+bond-bond 1  15   -6.09751228745   2.42806238086
+bond-bond 1  16   -5.0750888245   2.11367998734
+bond-bond 1  17   -5.00607872245   2.2708711841
+bond-bond 1  18   -5.08623951489   2.42806238086
+bond-bond 1  19   -5.20040917187   1.95648879058
+bond-bond 1  20   -5.49300857792   1.86928076662
+bond-bond 1  21   -6.41979070188   2.58525357762
+bond-bond 2  3   -6.51498077864   1.72737707571
+bond-bond 2  4   -6.75272142558   2.6288575896
+bond-bond 2  5   -6.67612540391   2.6288575896
+bond-bond 2  6   -7.75051579491   2.6288575896
+bond-bond 2  7   -6.7354149522   2.31447519608
+bond-bond 2  8   -4.93250696744   2.2708711841
+bond-bond 2  9   -7.25864172243   2.6288575896
+bond-bond 2  10   -7.17740614202   2.78604878636
+bond-bond 2  11   -7.20097285674   2.47166639284
+bond-bond 2  12   -6.64439513446   1.88456827247
+bond-bond 2  13   -8.61634638675   2.78604878636
+bond-bond 2  14   -8.1588249195   2.2708711841
+bond-bond 2  15   -7.78950298773   2.6288575896
+bond-bond 2  16   -6.76707952477   2.31447519608
+bond-bond 2  17   -6.69806942272   2.47166639284
+bond-bond 2  18   -6.77823021516   2.6288575896
+bond-bond 2  19   -6.89239987214   2.15728399932
+bond-bond 2  20   -7.18499927819   2.07007597536
+bond-bond 2  21   -8.11178140216   2.78604878636
+bond-bond 3  4   -6.73351352543   1.72737707571
+bond-bond 3  5   -6.81410870052   1.88456827247
+bond-bond 3  6   -7.73130789476   1.72737707571
+bond-bond 3  7   -6.87339824881   1.57018587895
+bond-bond 3  8   -5.07049026405   1.52658186697
+bond-bond 3  9   -7.23943382228   1.72737707571
+bond-bond 3  10   -7.15819824187   1.88456827247
+bond-bond 3  11   -7.33895615335   1.72737707571
+bond-bond 3  12   -7.09676082458   1.45466134885
+bond-bond 3  13   -8.5971384866   1.88456827247
+bond-bond 3  14   -8.13961701935   1.36939067021
+bond-bond 3  15   -7.77029508757   1.72737707571
+bond-bond 3  16   -6.74787162462   1.41299468219
+bond-bond 3  17   -6.67886152257   1.57018587895
+bond-bond 3  18   -6.91621351177   1.88456827247
+bond-bond 3  19   -6.87319197199   1.25580348543
+bond-bond 3  20   -7.3229825748   1.32578665823
+bond-bond 3  21   -8.092573502   1.88456827247
+bond-bond 4  5   -6.8946581507   2.6288575896
+bond-bond 4  6   -7.9690485417   2.6288575896
+bond-bond 4  7   -6.95394769899   2.31447519608
+bond-bond 4  8   -4.99384851747   2.11367998734
+bond-bond 4  9   -7.47717446922   2.6288575896
+bond-bond 4  10   -7.39593888881   2.78604878636
+bond-bond 4  11   -7.41950560353   2.47166639284
+bond-bond 4  12   -6.86292788124   1.88456827247
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+dihedral-dihedral 3  9   -5.48417467163   2.47166639284
+dihedral-dihedral 3  10   -6.47955251074   2.78604878636
+dihedral-dihedral 3  11   -6.82343247766   2.78604878636
+dihedral-dihedral 3  12   -7.24135594856   2.78604878636
+dihedral-dihedral 3  13   -6.27839450355   2.78604878636
+dihedral-dihedral 3  14   -6.81485886318   2.11367998734
+dihedral-dihedral 3  15   -7.92956906373   2.94323998312
+dihedral-dihedral 3  16   -7.01820061403   2.6288575896
+dihedral-dihedral 3  17   -6.26472039973   2.78604878636
+dihedral-dihedral 3  18   -7.01979151174   2.6288575896
+dihedral-dihedral 3  19   -5.63607711503   2.78604878636
+dihedral-dihedral 4  5   -6.31771840103   2.11367998734
+dihedral-dihedral 4  6   -7.45805392926   2.31447519608
+dihedral-dihedral 4  7   -7.40957140652   2.04175946923
+dihedral-dihedral 4  8   -6.92440224382   2.11367998734
+dihedral-dihedral 4  9   -6.73068540534   2.15728399932
+dihedral-dihedral 4  10   -7.72606324445   2.47166639284
+dihedral-dihedral 4  11   -8.06994321137   2.47166639284
+dihedral-dihedral 4  12   -8.48786668227   2.47166639284
+dihedral-dihedral 4  13   -7.52490523726   2.47166639284
+dihedral-dihedral 4  14   -8.06136959689   1.79929759382
+dihedral-dihedral 4  15   -9.17607979744   2.6288575896
+dihedral-dihedral 4  16   -8.26471134774   2.31447519608
+dihedral-dihedral 4  17   -7.51123113344   2.47166639284
+dihedral-dihedral 4  18   -8.26630224545   2.31447519608
+dihedral-dihedral 4  19   -6.88258784874   2.47166639284
+dihedral-dihedral 5  6   -6.54878867078   2.42806238086
+dihedral-dihedral 5  7   -6.34311495128   1.99815545725
+dihedral-dihedral 5  8   -5.85794578858   2.07007597536
+dihedral-dihedral 5  9   -5.6642289501   2.11367998734
+dihedral-dihedral 5  10   -6.50241559245   2.2708711841
+dihedral-dihedral 5  11   -6.84629555937   2.2708711841
+dihedral-dihedral 5  12   -7.26421903027   2.2708711841
+dihedral-dihedral 5  13   -6.30125758526   2.2708711841
+dihedral-dihedral 5  14   -6.99491314166   1.75569358184
+dihedral-dihedral 5  15   -7.95243214544   2.42806238086
+dihedral-dihedral 5  16   -7.04106369574   2.11367998734
+dihedral-dihedral 5  17   -6.28758348144   2.2708711841
+dihedral-dihedral 5  18   -7.04265459345   2.11367998734
+dihedral-dihedral 5  19   -5.65894019674   2.2708711841
+dihedral-dihedral 6  7   -7.48345047951   2.19895066599
+dihedral-dihedral 6  8   -6.84109012005   2.11367998734
+dihedral-dihedral 6  9   -6.64737328157   2.15728399932
+dihedral-dihedral 6  10   -7.64275112068   2.47166639284
+dihedral-dihedral 6  11   -7.9866310876   2.47166639284
+dihedral-dihedral 6  12   -8.4045545585   2.47166639284
+dihedral-dihedral 6  13   -7.44159311349   2.47166639284
+dihedral-dihedral 6  14   -7.97805747313   1.79929759382
+dihedral-dihedral 6  15   -9.09276767367   2.6288575896
+dihedral-dihedral 6  16   -8.18139922397   2.31447519608
+dihedral-dihedral 6  17   -7.42791900967   2.47166639284
+dihedral-dihedral 6  18   -8.18299012168   2.31447519608
+dihedral-dihedral 6  19   -6.79927572497   2.47166639284
+dihedral-dihedral 7  8   -6.79260759731   1.84096426049
+dihedral-dihedral 7  9   -6.59889075884   1.88456827247
+dihedral-dihedral 7  10   -7.59426859794   2.19895066599
+dihedral-dihedral 7  11   -7.93814856486   2.19895066599
+dihedral-dihedral 7  12   -8.35607203576   2.19895066599
+dihedral-dihedral 7  13   -7.39311059076   2.19895066599
+dihedral-dihedral 7  14   -8.24395734391   1.84096426049
+dihedral-dihedral 7  15   -9.04428515094   2.35614186275
+dihedral-dihedral 7  16   -8.13291670124   2.04175946923
+dihedral-dihedral 7  17   -7.53662768369   2.35614186275
+dihedral-dihedral 7  18   -8.2916987957   2.19895066599
+dihedral-dihedral 7  19   -6.907984399   2.35614186275
+dihedral-dihedral 8  9   -6.42810398965   2.2708711841
+dihedral-dihedral 8  10   -7.10909943524   2.2708711841
+dihedral-dihedral 8  11   -7.45297940216   2.2708711841
+dihedral-dihedral 8  12   -7.87090287306   2.2708711841
+dihedral-dihedral 8  13   -6.90794142805   2.2708711841
+dihedral-dihedral 8  14   -7.7587881812   1.9128847786
+dihedral-dihedral 8  15   -8.55911598823   2.42806238086
+dihedral-dihedral 8  16   -7.80493873529   2.2708711841
+dihedral-dihedral 8  17   -6.89426732423   2.2708711841
+dihedral-dihedral 8  18   -7.64933843624   2.11367998734
+dihedral-dihedral 8  19   -6.26562403953   2.2708711841
+dihedral-dihedral 9  10   -6.91538259677   2.31447519608
+dihedral-dihedral 9  11   -7.25926256369   2.31447519608
+dihedral-dihedral 9  12   -7.67718603458   2.31447519608
+dihedral-dihedral 9  13   -6.71422458958   2.31447519608
+dihedral-dihedral 9  14   -7.56507134273   1.95648879058
+dihedral-dihedral 9  15   -8.36539914976   2.47166639284
+dihedral-dihedral 9  16   -7.61122189682   2.31447519608
+dihedral-dihedral 9  17   -6.70055048576   2.31447519608
+dihedral-dihedral 9  18   -7.45562159777   2.15728399932
+dihedral-dihedral 9  19   -6.07190720106   2.31447519608
+dihedral-dihedral 10  11   -8.25464040279   2.6288575896
+dihedral-dihedral 10  12   -8.67256387369   2.6288575896
+dihedral-dihedral 10  13   -7.70960242869   2.6288575896
+dihedral-dihedral 10  14   -8.24606678832   1.95648879058
+dihedral-dihedral 10  15   -9.36077698886   2.78604878636
+dihedral-dihedral 10  16   -8.44940853917   2.47166639284
+dihedral-dihedral 10  17   -7.69592832486   2.6288575896
+dihedral-dihedral 10  18   -8.45099943687   2.47166639284
+dihedral-dihedral 10  19   -7.06728504017   2.6288575896
+dihedral-dihedral 11  12   -9.01644384061   2.6288575896
+dihedral-dihedral 11  13   -8.05348239561   2.6288575896
+dihedral-dihedral 11  14   -8.58994675524   1.95648879058
+dihedral-dihedral 11  15   -9.70465695579   2.78604878636
+dihedral-dihedral 11  16   -8.79328850609   2.47166639284
+dihedral-dihedral 11  17   -8.03980829178   2.6288575896
+dihedral-dihedral 11  18   -8.79487940379   2.47166639284
+dihedral-dihedral 11  19   -7.41116500709   2.6288575896
+dihedral-dihedral 12  13   -8.4714058665   2.6288575896
+dihedral-dihedral 12  14   -9.00787022613   1.95648879058
+dihedral-dihedral 12  15   -10.1225804267   2.78604878636
+dihedral-dihedral 12  16   -9.21121197698   2.47166639284
+dihedral-dihedral 12  17   -8.45773176268   2.6288575896
+dihedral-dihedral 12  18   -9.21280287469   2.47166639284
+dihedral-dihedral 12  19   -7.82908847798   2.6288575896
+dihedral-dihedral 13  14   -8.04490878113   1.95648879058
+dihedral-dihedral 13  15   -9.15961898168   2.78604878636
+dihedral-dihedral 13  16   -8.24825053198   2.47166639284
+dihedral-dihedral 13  17   -7.49477031768   2.6288575896
+dihedral-dihedral 13  18   -8.24984142969   2.47166639284
+dihedral-dihedral 13  19   -6.86612703298   2.6288575896
+dihedral-dihedral 14  15   -9.69608334131   2.11367998734
+dihedral-dihedral 14  16   -8.94190608837   1.95648879058
+dihedral-dihedral 14  17   -8.18842587407   2.11367998734
+dihedral-dihedral 14  18   -8.78630578932   1.79929759382
+dihedral-dihedral 14  19   -7.55978258937   2.11367998734
+dihedral-dihedral 15  16   -9.89942509216   2.6288575896
+dihedral-dihedral 15  17   -9.14594487786   2.78604878636
+dihedral-dihedral 15  18   -9.90101598986   2.6288575896
+dihedral-dihedral 15  19   -8.51730159316   2.78604878636
+dihedral-dihedral 16  17   -8.23457642816   2.47166639284
+dihedral-dihedral 16  18   -8.98964754017   2.31447519608
+dihedral-dihedral 16  19   -7.60593314346   2.47166639284
+dihedral-dihedral 17  18   -8.23616732586   2.47166639284
+dihedral-dihedral 17  19   -7.00964412592   2.78604878636
+dihedral-dihedral 18  19   -7.60752404117   2.47166639284
+TOTAL 1D BONDS ENTROPY = -53.8697826722
+TOTAL 1D ANGLES ENTROPY = -60.5037971468
+TOTAL 1D DIHEDRALS ENTROPY = -47.8789274123
+TOTAL 2D BONDS-BONDS ENTROPY = -1550.83866469
+TOTAL 2D BONDS-BONDS MUTUAL INFORMATION = 473.44301125
+TOTAL 2D BONDS-ANGLES ENTROPY = -3313.78593885
+TOTAL 2D BONDS-ANGLES MUTUAL INFORMATION = 965.81054532
+TOTAL 2D BONDS-DIHEDRALS ENTROPY = -2961.72070808
+TOTAL 2D BONDS-DIHEDRALS MUTUAL INFORMATION = 932.737361646
+TOTAL 2D ANGLES-ANGLES ENTROPY = -1594.28725382
+TOTAL 2D ANGLES-ANGLES MUTUAL INFORMATION = 444.715108028
+TOTAL 2D ANGLES-DIHEDRALS ENTROPY = -3012.98582922
+TOTAL 2D ANGLES-DIHEDRALS MUTUAL INFORMATION = 905.835135179
+TOTAL 2D DIHEDRALS-DIHEDRALS ENTROPY = -1274.06832293
+TOTAL 2D DIHEDRALS-DIHEDRALS MUTUAL INFORMATION = 412.24762951
+TOTAL CONFIGURATIONAL ENTROPY = -4297.04129817
diff --git a/scripts/ParentAnalysis/2.900_2.768_bondlength/PARENT-master_MIE_topology.txt b/scripts/ParentAnalysis/2.900_2.768_bondlength/PARENT-master_MIE_topology.txt
new file mode 100644
index 0000000..6b362d7
--- /dev/null
+++ b/scripts/ParentAnalysis/2.900_2.768_bondlength/PARENT-master_MIE_topology.txt
@@ -0,0 +1,63 @@
+#bond #atom1 #atom2 
+1 8 5
+2 5 4
+3 4 6
+4 8 9
+5 8 10
+6 6 1
+7 6 7
+8 6 13
+9 10 11
+10 1 2
+11 1 3
+12 13 12
+13 13 16
+14 13 20
+15 12 15
+16 12 18
+17 20 14
+18 20 21
+19 20 22
+20 18 19
+21 14 17
+#angle #atom1 #atom2 #atom3
+1 8 5 4
+2 5 4 6
+3 4 8 9
+4 4 8 10
+5 4 6 1
+6 4 6 7
+7 4 6 13
+8 8 10 11
+9 6 1 2
+10 6 1 3
+11 6 13 12
+12 6 13 16
+13 6 13 20
+14 13 12 15
+15 13 12 18
+16 13 20 14
+17 13 20 21
+18 13 20 22
+19 12 18 19
+20 20 14 17
+#dihedral #atom1 #atom2 #atom3 #atom4    dihedral_type(common=0,pseudo=1,improper=-1)   phaseangle_of(-1 if no phaseangle)
+1 8 5 4 6 -1 -1
+2 5 4 8 9 0 -1
+3 5 4 8 10 0 2
+4 5 4 6 1 0 -1
+5 5 4 6 7 0 4
+6 5 4 6 13 0 4
+7 4 8 10 11 0 -1
+8 4 6 1 2 0 -1
+9 4 6 1 3 0 8
+10 4 6 13 12 0 -1
+11 4 6 13 16 0 10
+12 4 6 13 20 0 10
+13 6 13 12 15 0 14
+14 6 13 12 18 0 -1
+15 6 13 20 14 0 -1
+16 6 13 20 21 0 15
+17 6 13 20 22 0 15
+18 13 12 18 19 0 -1
+19 13 20 14 17 0 -1
diff --git a/scripts/ParentAnalysis/2.900_2.768_bondlength/PARENT-master_MIST.txt b/scripts/ParentAnalysis/2.900_2.768_bondlength/PARENT-master_MIST.txt
new file mode 100644
index 0000000..147a747
--- /dev/null
+++ b/scripts/ParentAnalysis/2.900_2.768_bondlength/PARENT-master_MIST.txt
@@ -0,0 +1,69 @@
+b b 1 10   MI: 2.58525357762   left to process: 59
+b a 10 16   MI: 2.94323998312   left to process: 58
+a b 16 21   MI: 2.94323998312   left to process: 57
+b a 21 15   MI: 2.94323998312   left to process: 56
+b d 21 2   MI: 2.94323998312   left to process: 55
+d d 2 15   MI: 2.94323998312   left to process: 54
+d d 15 3   MI: 2.94323998312   left to process: 53
+b b 10 13   MI: 2.94323998312   left to process: 52
+a a 15 1   MI: 2.78604878636   left to process: 51
+a a 1 2   MI: 2.78604878636   left to process: 50
+b b 10 9   MI: 2.78604878636   left to process: 49
+b a 10 10   MI: 2.78604878636   left to process: 48
+d d 3 10   MI: 2.78604878636   left to process: 47
+d d 3 13   MI: 2.78604878636   left to process: 46
+a b 10 2   MI: 2.78604878636   left to process: 45
+b d 21 19   MI: 2.78604878636   left to process: 44
+b b 10 5   MI: 2.78604878636   left to process: 43
+d a 15 11   MI: 2.78604878636   left to process: 42
+d d 2 1   MI: 2.78604878636   left to process: 41
+b b 10 4   MI: 2.78604878636   left to process: 40
+b b 10 18   MI: 2.78604878636   left to process: 39
+b a 10 9   MI: 2.78604878636   left to process: 38
+b d 10 11   MI: 2.78604878636   left to process: 37
+b d 10 17   MI: 2.78604878636   left to process: 36
+d a 2 4   MI: 2.78604878636   left to process: 35
+d a 2 19   MI: 2.78604878636   left to process: 34
+b a 10 3   MI: 2.78604878636   left to process: 33
+b a 10 12   MI: 2.78604878636   left to process: 32
+b a 10 14   MI: 2.78604878636   left to process: 31
+d d 2 12   MI: 2.78604878636   left to process: 30
+d b 2 6   MI: 2.78604878636   left to process: 29
+b b 10 15   MI: 2.78604878636   left to process: 28
+d d 2 4   MI: 2.6288575896   left to process: 27
+d d 2 18   MI: 2.6288575896   left to process: 26
+d d 2 6   MI: 2.6288575896   left to process: 25
+d d 2 16   MI: 2.6288575896   left to process: 24
+b b 10 11   MI: 2.6288575896   left to process: 23
+b a 10 17   MI: 2.6288575896   left to process: 22
+a b 12 17   MI: 2.6288575896   left to process: 21
+b a 10 18   MI: 2.58525357762   left to process: 20
+b b 9 16   MI: 2.47166639284   left to process: 19
+b a 10 5   MI: 2.47166639284   left to process: 18
+b b 10 7   MI: 2.47166639284   left to process: 17
+a a 3 7   MI: 2.47166639284   left to process: 16
+b d 21 9   MI: 2.47166639284   left to process: 15
+a a 16 6   MI: 2.47166639284   left to process: 14
+d b 2 14   MI: 2.42806238086   left to process: 13
+d d 2 5   MI: 2.42806238086   left to process: 12
+b d 10 8   MI: 2.42806238086   left to process: 11
+a a 15 8   MI: 2.35614186275   left to process: 10
+b d 10 7   MI: 2.35614186275   left to process: 9
+b b 21 19   MI: 2.31447519608   left to process: 8
+a b 15 8   MI: 2.2708711841   left to process: 7
+b b 10 20   MI: 2.22726717212   left to process: 6
+d d 2 14   MI: 2.11367998734   left to process: 5
+b a 10 20   MI: 2.07007597536   left to process: 4
+b b 10 12   MI: 2.04175946923   left to process: 3
+b b 13 3   MI: 1.88456827247   left to process: 2
+d a 18 13   MI: 1.74798778077   left to process: 1
+TOTAL 1D BONDS ENTROPY = -53.8697826722
+TOTAL 1D ANGLES ENTROPY = -60.5037971468
+TOTAL 1D DIHEDRALS ENTROPY = -47.8789274123
+TOTAL 2D BONDS-BONDS MUTUAL INFORMATION = 35.4989979777
+TOTAL 2D BONDS-ANGLES MUTUAL INFORMATION = 40.2015949767
+TOTAL 2D BONDS-DIHEDRALS MUTUAL INFORMATION = 23.7713681459
+TOTAL 2D ANGLES-ANGLES MUTUAL INFORMATION = 12.8715722212
+TOTAL 2D ANGLES-DIHEDRALS MUTUAL INFORMATION = 10.1061341399
+TOTAL 2D DIHEDRALS-DIHEDRALS MUTUAL INFORMATION = 32.0878478383
+TOTAL CONFIGURATIONAL ENTROPY = -316.790022531
diff --git a/scripts/ParentAnalysis/2.900_2.768_bondlength/log.txt b/scripts/ParentAnalysis/2.900_2.768_bondlength/log.txt
new file mode 100644
index 0000000..604639f
--- /dev/null
+++ b/scripts/ParentAnalysis/2.900_2.768_bondlength/log.txt
@@ -0,0 +1,190 @@
+tc6000
+2021年 09月 02日 星期四 19:54:45 CST
+Working directory is /public/home/QZX_HG/qzx/Dynamics/Software/Parent/test/PARENT-master
+g++ -c src/util/io/io_binary.cpp -o obj/io_binary.o -Wall
+g++ -c src/util/io/io_text.cpp -o obj/io_text.o -Wall
+ld -r obj/io_binary.o obj/io_text.o -o obj/io.o
+gcc -c src/util/io/xdrfile/xdrfile.c -o obj/xdrfile.o
+gcc -c src/util/io/xdrfile/xdrfile_xtc.c -o obj/xdrfile_xtc.o
+g++ src/BAT_builder/bat.cpp obj/xdrfile.o  obj/xdrfile_xtc.o obj/io.o -o exec/BAT_builder.x -Wall
+mpiCC -fopenmp src/PARENT/PARENT.cpp obj/io.o -o exec/PARENT.x -Wall
+g++ -c src/util/util.cpp -o obj/util.o -Wall
+mpiCC -fopenmp src/process_output/get_PAR_MIST.cpp  obj/io.o obj/util.o -o exec/get_PAR_MIST.x -Wall
+g++ src/process_output/get_PAR_info.cpp obj/io.o -o exec/get_PAR_info.x -Wall
+g++ src/process_output/get_PAR_MIE.cpp obj/io.o obj/util.o -o exec/get_PAR_MIE.x -Wall
+
+
+
+
+
+    BAT_builder, a program to convert a molecular dynamics trajectory from Cartesian to internal bond-angle-torsion coordinates
+    Copyright (C) 2015  Markus Fleck (member of the laboratory of Bojan Zagrovic, University of Vienna)
+
+    This program is free software: you can redistribute it and/or modify
+    it under the terms of the GNU General Public License  version 3
+    as published by the Free Software Foundation.
+
+    This program is distributed in the hope that it will be useful,
+    but WITHOUT ANY WARRANTY; without even the implied warranty of
+    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+    GNU General Public License for more details.
+
+    You should have received a copy of the GNU General Public License
+    along with this program.  If not, see <http://www.gnu.org/licenses/>.
+
+
+
+    A scientific publication about this program has been released in the Journal of Chemical Theory and Computation:
+    "PARENT: A Parallel Software Suite for the Calculation of Configurational Entropy in Biomolecular Systems"
+    DOI: 10.1021/acs.jctc.5b01217
+
+    Please include this citation in works that publish results generated using
+    this program or any modifications of this program.
+
+
+
+
+
+Reading topology.
+Building BAT topology.
+Found 19 dihedrals/impropers.
+Writing .bat trajectory.
+Processed 12 frames.
+Finished writing trajectory.
+--------------------------------------------------------------------------
+The following command line options and corresponding MCA parameter have
+been deprecated and replaced as follows:
+
+  Command line options:
+    Deprecated:  --cpus-per-proc, -cpus-per-proc, --cpus-per-rank, -cpus-per-rank
+    Replacement: --map-by <obj>:PE=N, default <obj>=NUMA
+
+  Equivalent MCA parameter:
+    Deprecated:  rmaps_base_cpus_per_proc
+    Replacement: rmaps_base_mapping_policy=<obj>:PE=N, default <obj>=NUMA
+
+The deprecated forms *will* disappear in a future version of Open MPI.
+Please update to the new syntax.
+--------------------------------------------------------------------------
+[tc6000:21123] SETTING BINDING TO CORE
+[tc6000:21123] MCW rank 0 bound to socket 0[core 0[hwt 0-1]], socket 0[core 1[hwt 0-1]], socket 0[core 2[hwt 0-1]], socket 0[core 3[hwt 0-1]]: [BB/BB/BB/BB/../../../../../..][../../../../../../../../../..]
+[tc6000:21123] 1 more process has sent help message help-orte-rmaps-base.txt / deprecated
+[tc6000:21123] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
+MPI PROCESS: 0, NODENAME: tc6000, MAXTHREADS: 4, NUMTHREADS: 8
+Initiated process = 0 of NCPU=1 processes on machine=tc6000, thread number 3
+Initiated process = 0 of NCPU=1 processes on machine=tc6000, thread number 1
+Initiated process = 0 of NCPU=1 processes on machine=tc6000, thread number 2
+Initiated process = 0 of NCPU=1 processes on machine=tc6000, thread number 0
+
+
+
+
+
+    PARENT, a parallel program to compute the configurational entropy from a molecular dynamics trajectory
+    Copyright (C) 2015  Markus Fleck (member of the laboratory of Bojan Zagrovic, University of Vienna)
+
+    This program is free software: you can redistribute it and/or modify
+    it under the terms of the GNU General Public License  version 3
+    as published by the Free Software Foundation.
+
+    This program is distributed in the hope that it will be useful,
+    but WITHOUT ANY WARRANTY; without even the implied warranty of
+    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+    GNU General Public License for more details.
+
+    You should have received a copy of the GNU General Public License
+    along with this program.  If not, see <http://www.gnu.org/licenses/>.
+
+
+
+    A scientific publication about this program has been released in the Journal of Chemical Theory and Computation:
+    "PARENT: A Parallel Software Suite for the Calculation of Configurational Entropy in Biomolecular Systems"
+    DOI: 10.1021/acs.jctc.5b01217
+
+    Please include this citation in works that publish results generated using
+    this program or any modifications of this program.
+
+
+
+
+
+Reading file PARENT-master.bat .
+PARENT-master.bat specs:
+Precision: double #Atoms: 22 #Frames: 12
+Reading frame 0 and the following.
+READIN AND DISTRIBUTION COMPLETED FOR MPI PROCESS 0.
+CALCULATION OF EXTREMA COMPLETED FOR RANK 0.
+1D BONDS CALCULATION COMPLETED FOR MPI PROCESS 0.
+1D ANGLES CALCULATION COMPLETED FOR MPI PROCESS 0.
+1D DIHEDRALS CALCULATION COMPLETED FOR MPI PROCESS 0.
+2D BONDS-BONDS, BONDS-ANGLES AND BONDS-DIHEDRALS CALCULATION COMPLETED FOR MPI PROCESS 0.
+2D ANGLES-ANGLES AND ANGLES-DIHEDRALS CALCULATION COMPLETED FOR MPI PROCESS 0.
+2D DIHEDRALS-DIHEDRALS CALCULATION COMPLETED FOR MPI PROCESS 0.
+MPI PROCESS 0 FINISHED.
+Initialization + readin time: 3.44417
+Calculation time: 0.00561
+Output time: 8.9e-05
+Total execution time: 3.44987
+PROGRAM FINISHED SUCCESSFULLY.
+--------------------------------------------------------------------------
+The following command line options and corresponding MCA parameter have
+been deprecated and replaced as follows:
+
+  Command line options:
+    Deprecated:  --cpus-per-proc, -cpus-per-proc, --cpus-per-rank, -cpus-per-rank
+    Replacement: --map-by <obj>:PE=N, default <obj>=NUMA
+
+  Equivalent MCA parameter:
+    Deprecated:  rmaps_base_cpus_per_proc
+    Replacement: rmaps_base_mapping_policy=<obj>:PE=N, default <obj>=NUMA
+
+The deprecated forms *will* disappear in a future version of Open MPI.
+Please update to the new syntax.
+--------------------------------------------------------------------------
+[tc6000:23072] SETTING BINDING TO CORE
+[tc6000:23072] MCW rank 0 bound to socket 0[core 0[hwt 0-1]], socket 0[core 1[hwt 0-1]], socket 0[core 2[hwt 0-1]], socket 0[core 3[hwt 0-1]]: [BB/BB/BB/BB/../../../../../..][../../../../../../../../../..]
+Initiated process = 0 of NCPU=1 processes on machine=tc6000, thread number 0
+Initiated process = 0 of NCPU=1 processes on machine=tc6000, thread number 3
+Initiated process = 0 of NCPU=1 processes on machine=tc6000, thread number 2
+Initiated process = 0 of NCPU=1 processes on machine=tc6000, thread number 1
+
+
+
+
+
+    A program to calculate the MIST approximation of the configurational entropy from the output of the PARENT program
+    Copyright (C) 2015  Markus Fleck, as a representative of the working group of Bojan Zagrovic, University of Vienna
+
+    This program is free software: you can redistribute it and/or modify
+    it under the terms of the GNU General Public License  version 3
+    as published by the Free Software Foundation.
+
+    This program is distributed in the hope that it will be useful,
+    but WITHOUT ANY WARRANTY; without even the implied warranty of
+    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+    GNU General Public License for more details.
+
+    You should have received a copy of the GNU General Public License
+    along with this program.  If not, see <http://www.gnu.org/licenses/>.
+
+
+
+    A scientific publication about this program has been released in the Journal of Chemical Theory and Computation:
+    "PARENT: A Parallel Software Suite for the Calculation of Configurational Entropy in Biomolecular Systems"
+    DOI: 10.1021/acs.jctc.5b01217
+
+    Please include this citation in works that publish results generated using
+    this program or any modifications of this program.
+
+
+
+
+
+MPI PROCESS 0 FINISHED.
+Initialization + readin time: 0.07611
+Calculation time: 0.001387
+Total execution time: 0.077497
+PROGRAM FINISHED SUCCESSFULLY.
+[tc6000:23072] 1 more process has sent help message help-orte-rmaps-base.txt / deprecated
+[tc6000:23072] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
+2021年 09月 02日 星期四 19:55:36 CST
diff --git a/scripts/ParentAnalysis/2.90_2.84_bondlength.xtc b/scripts/ParentAnalysis/2.90_2.84_bondlength.xtc
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diff --git a/scripts/ParentAnalysis/PARENT-master/exec/get_PAR_info.x b/scripts/ParentAnalysis/PARENT-master/exec/get_PAR_info.x
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diff --git a/scripts/ParentAnalysis/PARENT-master/exec/obj/exec/BAT_builder.x b/scripts/ParentAnalysis/PARENT-master/exec/obj/exec/BAT_builder.x
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diff --git a/scripts/ParentAnalysis/PARENT-master/output/PARENT-master.bat b/scripts/ParentAnalysis/PARENT-master/output/PARENT-master.bat
index 33b5341..f82d855 100644
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diff --git a/scripts/ParentAnalysis/PARENT-master/output/PARENT-master.par b/scripts/ParentAnalysis/PARENT-master/output/PARENT-master.par
index f314a8a..0ba4233 100644
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diff --git a/scripts/ParentAnalysis/PARENT-master/output/PARENT-master_MIE.txt b/scripts/ParentAnalysis/PARENT-master/output/PARENT-master_MIE.txt
index 3109761..479f73e 100644
--- a/scripts/ParentAnalysis/PARENT-master/output/PARENT-master_MIE.txt
+++ b/scripts/ParentAnalysis/PARENT-master/output/PARENT-master_MIE.txt
@@ -1,1846 +1,1846 @@
-bond 1   0.503364624566
-bond 2   -1.0725551267
-bond 3   -0.883244172097
-bond 4   -1.04472288316
-bond 5   -1.61451139269
-bond 6   -0.85677373501
-bond 7   -1.26013867993
-bond 8   0.0288468878042
-bond 9   -2.13727735267
-bond 10   -2.21567193923
-bond 11   -1.86559053538
-bond 12   -1.2451140183
-bond 13   -1.67638758633
-bond 14   -1.60400509499
-bond 15   -2.10526024278
-bond 16   -1.22748740062
-bond 17   -1.19221286599
-bond 18   -1.23074187731
-bond 19   -1.27220969489
-bond 20   -1.89703647651
-bond 21   -1.43877905083
-angle 1   -1.89259034645
-angle 2   -0.8182093901
-angle 3   -1.62098032191
-angle 4   -2.16048008051
-angle 5   -2.06901397296
-angle 6   -1.34617326461
-angle 7   -1.4456658647
-angle 8   -1.16575481084
-angle 9   -1.3229145364
-angle 10   -1.4305260406
-angle 11   -2.12233345508
-angle 12   -1.06999326007
-angle 13   -1.57469762323
-angle 14   -1.77318853835
-angle 15   -2.30406862577
-angle 16   -2.08751999003
-angle 17   -1.43023270504
-angle 18   -0.930042660409
-angle 19   -1.65483640562
-angle 20   -1.00855932088
-dihedral 1   0.0776801104813
-dihedral 2   -1.1147850969
-dihedral 3   -0.841003157772
-dihedral 4   -0.0508938015727
-dihedral 5   -0.830912864351
-dihedral 6   -1.73919202114
-dihedral 7   -0.911588064742
-dihedral 8   -1.55387633684
-dihedral 9   -0.813150570272
-dihedral 10   -1.41206351623
-dihedral 11   -1.35811509466
-dihedral 12   -1.97802990992
-dihedral 13   -0.365445398495
-dihedral 14   -1.05561120996
-dihedral 15   -2.22533096944
-dihedral 16   -1.1832228633
-dihedral 17   -0.884982507708
-dihedral 18   -0.643199100463
-dihedral 19   -0.919344174847
-bond-bond 1  2   -3.41332449426   2.84413399212
-bond-bond 1  3   -3.17309982524   2.79322027771
-bond-bond 1  4   -3.33125268172   2.78989442313
-bond-bond 1  5   -3.90733374817   2.79618698005
-bond-bond 1  6   -3.30573445726   2.95232534682
-bond-bond 1  7   -3.65647328753   2.89969923217
-bond-bond 1  8   -1.77150170391   2.30371321628
-bond-bond 1  9   -4.39345593086   2.75954320275
-bond-bond 1  10   -4.71894359942   3.00663628476
-bond-bond 1  11   -4.19334426792   2.83111835711
-bond-bond 1  12   -3.53496967145   2.79322027771
-bond-bond 1  13   -4.12874553211   2.95572257034
-bond-bond 1  14   -4.0958745745   2.99523410408
-bond-bond 1  15   -4.47295603024   2.87106041203
-bond-bond 1  16   -3.67644812287   2.95232534682
-bond-bond 1  17   -3.70474378544   3.01589554402
-bond-bond 1  18   -3.50919534977   2.78181809703
-bond-bond 1  19   -3.63822065906   2.86937558874
-bond-bond 1  20   -4.26644466421   2.87277281226
-bond-bond 1  21   -3.89742955352   2.96201512726
-bond-bond 2  3   -4.67704147792   2.72124217913
-bond-bond 2  4   -4.8351943344   2.71791632455
-bond-bond 2  5   -5.34141264674   2.65434612735
-bond-bond 2  6   -4.73981335583   2.81048449412
-bond-bond 2  7   -5.05562080904   2.72292700241
-bond-bond 2  8   -3.34530611071   2.30159787181
-bond-bond 2  9   -5.86246620648   2.65263372712
-bond-bond 2  10   -6.18795387504   2.89972680912
-bond-bond 2  11   -5.6972859206   2.75914025853
-bond-bond 2  12   -5.00397994707   2.68631080207
-bond-bond 2  13   -5.63268718479   2.88374447176
-bond-bond 2  14   -5.56488485013   2.88832462844
-bond-bond 2  15   -5.94196630586   2.76415093639
-bond-bond 2  16   -5.1454583985   2.84541587118
-bond-bond 2  17   -5.13882268401   2.87405469132
-bond-bond 2  18   -5.01313700245   2.70983999845
-bond-bond 2  19   -5.10723093469   2.7624661131
-bond-bond 2  20   -5.80531769395   2.83572609074
-bond-bond 2  21   -5.36643982914   2.85510565162
-bond-bond 3  4   -4.56003828833   2.63207123308
-bond-bond 3  5   -5.13611935478   2.63836378999
-bond-bond 3  6   -4.56945144093   2.82943353382
-bond-bond 3  7   -4.81539614002   2.672013288
-bond-bond 3  8   -3.18463397625   2.33023669195
-bond-bond 3  9   -5.65717291452   2.63665138976
-bond-bond 3  10   -5.94772920603   2.8488130947
-bond-bond 3  11   -5.45706125158   2.70822654411
-bond-bond 3  12   -4.76375527805   2.63539708765
-bond-bond 3  13   -5.35753113871   2.79789938029
-bond-bond 3  14   -5.32466018111   2.83741091403
-bond-bond 3  15   -5.77160439096   2.78309997609
-bond-bond 3  16   -4.87030235242   2.75957077971
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-bond-bond 3  18   -4.70304957932   2.58906352992
-bond-bond 3  19   -4.86700626567   2.71155239869
-bond-bond 3  20   -5.49523027082   2.71494962221
-bond-bond 3  21   -5.09128378307   2.76926056015
-bond-bond 4  5   -5.2593408342   2.60010655836
-bond-bond 4  6   -4.65774154329   2.75624492513
-bond-bond 4  7   -5.07834312768   2.77348156459
-bond-bond 4  8   -3.12350878994   2.10763279459
-bond-bond 4  9   -5.8599469285   2.67794669268
-bond-bond 4  10   -6.17574481662   2.91534999424
-bond-bond 4  11   -5.65014548512   2.73983206659
-bond-bond 4  12   -4.92190813454   2.63207123308
-bond-bond 4  13   -5.55061537225   2.82950490277
-bond-bond 4  14   -5.48281303759   2.83408505945
-bond-bond 4  15   -5.85989449333   2.70991136739
-bond-bond 4  16   -5.06338658596   2.79117630219
-bond-bond 4  17   -5.09168224853   2.85474649938
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-bond-bond 4  19   -5.02515912215   2.70822654411
-bond-bond 4  20   -5.75817725847   2.81641789881
-bond-bond 4  21   -5.28436801661   2.80086608263
-bond-bond 5  6   -5.2687539868   2.79746885911
-bond-bond 5  7   -5.54963006295   2.67497999034
-bond-bond 5  8   -3.73452123345   2.14885672857
-bond-bond 5  9   -6.32154408334   2.56975533798
-bond-bond 5  10   -6.6470317519   2.81684841999
-bond-bond 5  11   -6.08650104334   2.60639911528
-bond-bond 5  12   -5.46305782393   2.60343241294
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-bond-bond 5  14   -6.02396272699   2.80544623931
-bond-bond 5  15   -6.36611280566   2.6463411702
-bond-bond 5  16   -5.63946765241   2.79746885911
-bond-bond 5  17   -5.63283193792   2.82610767925
-bond-bond 5  18   -5.4023521252   2.5570988552
-bond-bond 5  19   -5.56630881155   2.67958772397
-bond-bond 5  20   -6.19453281669   2.68298494749
-bond-bond 5  21   -5.79058632894   2.73729588543
-bond-bond 6  7   -4.94803077205   2.83111835711
-bond-bond 6  8   -3.17754310004   2.34961625283
-bond-bond 6  9   -5.78980754655   2.79575645887
-bond-bond 6  10   -6.08036383805   3.00791816381
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-bond-bond 6  12   -4.93132128714   2.82943353382
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-bond-bond 6  21   -5.2239184151   2.92836562926
-bond-bond 7  8   -3.44872939575   2.21743760363
-bond-bond 7  9   -6.14054637682   2.74313034422
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-bond-bond 7  12   -5.21219736329   2.70694466505
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-bond-bond 7  15   -6.11525234502   2.74985342231
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-bond-bond 8  9   -4.29050617025   2.18207570539
-bond-bond 8  10   -4.5461310847   2.35930603327
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-bond-bond 8  12   -3.47664106834   2.26037393784
-bond-bond 8  13   -3.99086439444   2.34332369592
-bond-bond 8  14   -4.10740872551   2.53225051833
-bond-bond 8  15   -4.37000626963   2.29359291466
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-bond-bond 8  18   -3.47610834328   2.27421335378
-bond-bond 8  19   -3.43047676728   2.1871139602
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-bond-angle 13  2   -5.48653280288   2.99193582646
-bond-angle 13  3   -6.17481982309   2.87745191484
-bond-angle 13  4   -6.85744231344   3.0205746466
-bond-angle 13  5   -6.61273317251   2.86733161322
-bond-angle 13  6   -5.85249627489   2.82993542395
-bond-angle 13  7   -6.04752374689   2.92547029586
-bond-angle 13  8   -5.58573083951   2.74358844235
-bond-angle 13  9   -5.88984104153   2.8905389188
-bond-angle 13  10   -6.01801503977   2.91110141284
-bond-angle 13  11   -6.78436431095   2.98564326954
-bond-angle 13  12   -5.78336835154   3.03698750513
-bond-angle 13  13   -5.84822506557   2.59713985602
-bond-angle 13  14   -6.40028801716   2.95071189248
-bond-angle 13  15   -6.87557528758   2.89511907549
-bond-angle 13  16   -6.53388532682   2.76997775046
-bond-angle 13  17   -5.91878960878   2.81216931741
-bond-angle 13  18   -5.66236679157   3.05593654483
-bond-angle 13  19   -6.30717748104   2.9759534891
-bond-angle 13  20   -5.70255485147   3.01760794425
-bond-angle 14  1   -6.4965086481   2.99991320666
-bond-angle 14  2   -5.48859322234   3.06637873725
-bond-angle 14  3   -6.17688024254   2.95189482564
-bond-angle 14  4   -6.78963997878   3.02515480328
-bond-angle 14  5   -6.57986221491   2.90684314696
-bond-angle 14  6   -5.85455669435   2.90437833474
-bond-angle 14  7   -6.01465278929   2.9649818296
-bond-angle 14  8   -5.51792850486   2.74816859903
-bond-angle 14  9   -5.85697008393   2.93005045254
-bond-angle 14  10   -6.02007545923   2.98554432364
-bond-angle 14  11   -6.71656197629   2.99022342622
-bond-angle 14  12   -5.71556601688   3.04156766182
-bond-angle 14  13   -6.03463215076   2.85592943254
-bond-angle 14  14   -6.40234843662   3.02515480328
-bond-angle 14  15   -6.87763570704   2.96956198628
-bond-angle 14  16   -6.53594574627   2.84442066126
-bond-angle 14  17   -5.93053980868   2.89630200864
-bond-angle 14  18   -5.66442721103   3.13037945563
-bond-angle 14  19   -6.27430652344   3.01546502284
-bond-angle 14  20   -5.70461527092   3.09205085505
-bond-angle 15  1   -6.87359010383   2.87573951461
-bond-angle 15  2   -5.79581192396   2.87234229108
-bond-angle 15  3   -6.51903032122   2.79278975653
-bond-angle 15  4   -7.13179005746   2.86604973417
-bond-angle 15  5   -7.02680642475   2.85253220902
-bond-angle 15  6   -6.16177539597   2.71034188858
-bond-angle 15  7   -6.35680286796   2.80587676049
-bond-angle 15  8   -5.92994133765   2.65892628403
-bond-angle 15  9   -6.30391429378   2.87573951461
-bond-angle 15  10   -6.32729416085   2.79150787747
-bond-angle 15  11   -7.12857480908   2.90098111122
-bond-angle 15  12   -6.05771609555   2.8824625927
-bond-angle 15  13   -6.26229831782   2.58234045182
-bond-angle 15  14   -6.7444985153   2.86604973417
-bond-angle 15  15   -7.18485440866   2.77552554011
-bond-angle 15  16   -6.77330169377   2.58052146097
-bond-angle 15  17   -6.1931373528   2.65764440498
-bond-angle 15  18   -5.97164591265   2.93634300946
-bond-angle 15  19   -6.58152522506   2.82142857667
-bond-angle 15  20   -6.08169672666   2.967877163
-bond-angle 16  1   -6.07708219647   2.9570044494
-bond-angle 16  2   -5.06916677071   3.02346997999
-bond-angle 16  3   -5.79238516797   2.94391744544
-bond-angle 16  4   -6.33528215009   2.94731466896
-bond-angle 16  5   -6.12550438622   2.82900301264
-bond-angle 16  6   -5.43513024272   2.86146957748
-bond-angle 16  7   -5.63015771472   2.9570044494
-bond-angle 16  8   -5.2032961844   2.81005397294
-bond-angle 16  9   -5.4375436323   2.88714169528
-bond-angle 16  10   -5.53078625348   2.87277281226
-bond-angle 16  11   -6.33206690172   2.98224604602
-bond-angle 16  12   -5.26120818819   2.9637275275
-bond-angle 16  13   -5.44054881384   2.63836378999
-bond-angle 16  14   -5.91305923087   2.9123832919
-bond-angle 16  15   -6.35341512424   2.82185909785
-bond-angle 16  16   -6.01172516347   2.69671777282
-bond-angle 16  17   -5.46649219955   2.80877209389
-bond-angle 16  18   -5.17513800528   3.01760794425
-bond-angle 16  19   -5.81994869475   2.93762488852
-bond-angle 16  20   -5.32012019635   3.08407347485
-bond-angle 17  1   -6.10537785904   3.0205746466
-bond-angle 17  2   -5.06253105622   3.05210880013
-bond-angle 17  3   -5.78574945348   2.97255626558
-bond-angle 17  4   -6.36357781266   3.01088486616
-bond-angle 17  5   -6.15380004879   2.89257320984
-bond-angle 17  6   -5.42849452823   2.89010839762
-bond-angle 17  7   -5.58859062317   2.95071189248
-bond-angle 17  8   -5.16172909285   2.80376141602
-bond-angle 17  9   -5.43090791781   2.91578051542
-bond-angle 17  10   -5.59401329311   2.97127438652
-bond-angle 17  11   -6.32543118723   3.01088486616
-bond-angle 17  12   -5.28950385076   3.02729772469
-bond-angle 17  13   -5.51975819083   2.75284770161
-bond-angle 17  14   -5.9762862705   3.01088486616
-bond-angle 17  15   -6.45157354092   2.95529204916
-bond-angle 17  16   -6.0749522031   2.79521934708
-bond-angle 17  17   -5.60927177373   2.9868262027
-bond-angle 17  18   -5.27329642197   3.15104089557
-bond-angle 17  19   -5.88317573438   3.03612646277
-bond-angle 17  20   -5.38334723598   3.1825750491
-bond-angle 18  1   -5.90982942337   2.78649719961
-bond-angle 18  2   -4.90191399761   2.8529627302
-bond-angle 18  3   -5.55526964075   2.70354744153
-bond-angle 18  4   -6.13309799993   2.74187604211
-bond-angle 18  5   -6.02811436723   2.72835851697
-bond-angle 18  6   -5.26787746962   2.6909623277
-bond-angle 18  7   -5.3930421875   2.71663444549
-bond-angle 18  8   -4.96618065718   2.56968396904
-bond-angle 18  9   -5.23535948214   2.68170306844
-bond-angle 18  10   -5.36353348038   2.70226556248
-bond-angle 18  11   -6.12988275156   2.77680741917
-bond-angle 18  12   -5.09395541509   2.79322027771
-bond-angle 18  13   -5.19374350618   2.38830400565
-bond-angle 18  14   -5.74580645777   2.74187604211
-bond-angle 18  15   -6.22109372819   2.68628322512
-bond-angle 18  16   -5.91433514448   2.59607327715
-bond-angle 18  17   -5.26430804939   2.60333346704
-bond-angle 18  18   -5.00788523218   2.84710069447
-bond-angle 18  19   -5.6177645446   2.73218626167
-bond-angle 18  20   -5.11793604619   2.878634848
-bond-angle 19  1   -6.10871748678   2.94391744544
-bond-angle 19  2   -5.0309393069   2.94052022191
-bond-angle 19  3   -5.7192263271   2.8260363103
-bond-angle 19  4   -6.3669174404   2.934227665
-bond-angle 19  5   -6.12220829947   2.78098463162
-bond-angle 19  6   -5.36197140185   2.74358844235
-bond-angle 19  7   -5.55699887385   2.83912331426
-bond-angle 19  8   -5.13013734353   2.69217283781
-bond-angle 19  9   -5.39931616849   2.80419193721
-bond-angle 19  10   -5.56242154379   2.8596858083
-bond-angle 19  11   -6.32877081497   2.934227665
-bond-angle 19  12   -5.25791210144   2.91570914648
-bond-angle 19  13   -5.35770019253   2.51079287442
-bond-angle 19  14   -5.90976314412   2.86436491088
-bond-angle 19  15   -6.38505041454   2.80877209389
-bond-angle 19  16   -5.9385663226   2.57883663769
-bond-angle 19  17   -5.39333335868   2.69089095875
-bond-angle 19  18   -5.17184191853   2.96958956323
-bond-angle 19  19   -5.816652608   2.8896065075
-bond-angle 19  20   -5.24696135548   2.96619233971
-bond-angle 20  1   -6.73694149192   2.94731466896
-bond-angle 20  2   -5.62423193499   2.90898606838
-bond-angle 20  3   -6.31251895519   2.79450215677
-bond-angle 20  4   -7.0300728226   2.97255626558
-bond-angle 20  5   -6.78536368167   2.8193132322
-bond-angle 20  6   -5.990195407   2.74698566587
-bond-angle 20  7   -6.18522287899   2.84252053778
-bond-angle 20  8   -5.72342997162   2.66063868427
-bond-angle 20  9   -6.02754017364   2.80758916073
-bond-angle 20  10   -6.19064554893   2.86308303182
-bond-angle 20  11   -7.02685757423   3.00748764263
-bond-angle 20  12   -5.88613610658   2.91910637
-bond-angle 20  13   -5.98592419768   2.51419009794
-bond-angle 20  14   -6.53798714927   2.8677621344
-bond-angle 20  15   -7.01327441969   2.81216931741
-bond-angle 20  16   -6.56679032775   2.58223386121
-bond-angle 20  17   -6.02155736383   2.69428818227
-bond-angle 20  18   -5.80006592368   2.97298678676
-bond-angle 20  19   -6.51473936726   2.96286648514
-bond-angle 20  20   -5.87518536063   2.96958956323
-bond-angle 21  1   -6.33299500417   3.0016256069
-bond-angle 21  2   -5.22028544724   2.96329700632
-bond-angle 21  3   -5.90857246744   2.8488130947
-bond-angle 21  4   -6.55626358074   2.9570044494
-bond-angle 21  5   -6.34648581687   2.83869279308
-bond-angle 21  6   -5.58624891925   2.80129660381
-bond-angle 21  7   -5.78127639125   2.89683147572
-bond-angle 21  8   -5.31948348387   2.71494962221
-bond-angle 21  9   -5.62359368589   2.86190009866
-bond-angle 21  10   -5.75176768413   2.8824625927
-bond-angle 21  11   -6.62291108648   3.06179858057
-bond-angle 21  12   -5.48218961884   2.97341730794
-bond-angle 21  13   -5.61690908699   2.60343241294
-bond-angle 21  14   -6.13404066152   2.92207307234
-bond-angle 21  15   -6.60932793194   2.86648025535
-bond-angle 21  16   -6.16284384   2.63654479915
-bond-angle 21  17   -5.65254225314   2.78353049727
-bond-angle 21  18   -5.39611943593   3.02729772469
-bond-angle 21  19   -6.0409301254   2.94731466896
-bond-angle 21  20   -5.43630749582   2.98896912411
-bond-dihedral 1  1   -2.42219432619   3.00323906124
-bond-dihedral 1  2   -3.4774702065   2.86604973417
-bond-dihedral 1  3   -3.12914641068   2.79150787747
-bond-dihedral 1  4   -2.65895959294   3.11143041593
-bond-dihedral 1  5   -3.05888314358   2.7313349038
-bond-dihedral 1  6   -3.53355205427   2.29772465769
-bond-dihedral 1  7   -3.29526618956   2.88704274939
-bond-dihedral 1  8   -3.85342177042   2.80291005815
-bond-dihedral 1  9   -3.36104338796   3.05125744226
-bond-dihedral 1  10   -3.69605713364   2.78735824197
-bond-dihedral 1  11   -3.88662835147   3.03187788138
-bond-dihedral 1  12   -4.42399635288   2.94933106753
-bond-dihedral 1  13   -2.80768304265   2.94560226872
-bond-dihedral 1  14   -3.60979658457   3.05754999917
-bond-dihedral 1  15   -4.50217098757   2.78020464269
-bond-dihedral 1  16   -3.55889603097   2.87903779223
-bond-dihedral 1  17   -3.40380598408   3.02218810094
-bond-dihedral 1  18   -2.87584848227   2.73601400637
-bond-dihedral 1  19   -3.22686698863   2.81088743835
-bond-dihedral 2  1   -3.85627322476   2.86139820854
-bond-dihedral 2  2   -4.94648048213   2.75914025853
-bond-dihedral 2  3   -4.5981566863   2.68459840183
-bond-dihedral 2  4   -4.16290124562   3.03945231735
-bond-dihedral 2  5   -4.59775617332   2.69428818227
-bond-dihedral 2  6   -5.072425084   2.26067793617
-bond-dihedral 2  7   -4.72934508813   2.74520189669
-bond-dihedral 2  8   -5.32243204604   2.69600058251
-bond-dihedral 2  9   -4.79512228653   2.90941658956
-bond-dihedral 2  10   -5.23493016338   2.75031152045
-bond-dihedral 2  11   -5.35563862709   2.92496840574
-bond-dihedral 2  12   -5.85807525144   2.80749021483
-bond-dihedral 2  13   -4.27669331827   2.83869279308
-bond-dihedral 2  14   -5.0788068602   2.95064052354
-bond-dihedral 2  15   -6.04104401731   2.74315792117
-bond-dihedral 2  16   -5.06283768365   2.80705969365
-bond-dihedral 2  17   -4.83788488264   2.88034724824
-bond-dihedral 2  18   -4.3448587579   2.62910453074
-bond-dihedral 2  19   -4.73080864131   2.73890933977
-bond-dihedral 3  1   -3.61604855574   2.81048449412
-bond-dihedral 3  2   -4.67132443605   2.67329516705
-bond-dihedral 3  3   -4.35793201729   2.63368468742
-bond-dihedral 3  4   -3.9226765766   2.98853860293
-bond-dihedral 3  5   -4.28766875019   2.57351171374
-bond-dihedral 3  6   -4.97192592322   2.34948972999
-bond-dihedral 3  7   -4.52405179617   2.72921955933
-bond-dihedral 3  8   -5.15207013114   2.71494962221
-bond-dihedral 3  9   -4.51996624045   2.82357149809
-bond-dihedral 3  10   -5.02963687142   2.73432918309
-bond-dihedral 3  11   -5.15034533513   2.90898606838
-bond-dihedral 3  12   -5.61785058243   2.75657650041
-bond-dihedral 3  13   -4.10633140337   2.85764183278
-bond-dihedral 3  14   -4.9084449453   2.96958956323
-bond-dihedral 3  15   -5.80081934829   2.69224420675
-bond-dihedral 3  16   -4.9274071458   2.86094011041
-bond-dihedral 3  17   -4.63259159069   2.86436491088
-bond-dihedral 3  18   -4.10463408888   2.57819081632
-bond-dihedral 3  19   -4.52551534936   2.72292700241
-bond-dihedral 4  1   -3.80913278928   2.8420900166
-bond-dihedral 4  2   -4.86440866959   2.70490068953
-bond-dihedral 4  3   -4.58594762788   2.70022158695
-bond-dihedral 4  4   -4.08082943308   2.98521274836
-bond-dihedral 4  5   -4.48075298373   2.60511723622
-bond-dihedral 4  6   -4.99035327147   2.20643836718
-bond-dihedral 4  7   -4.64727327559   2.6909623277
-bond-dihedral 4  8   -5.24036023351   2.64176101352
-bond-dihedral 4  9   -4.71305047399   2.85517702057
-bond-dihedral 4  10   -5.11792697378   2.6611405744
-bond-dihedral 4  11   -5.30849819161   2.9056602138
-bond-dihedral 4  12   -5.84586619302   2.82311339995
-bond-dihedral 4  13   -4.15969012868   2.74952184703
-bond-dihedral 4  14   -4.99673504766   2.89640095454
-bond-dihedral 4  15   -5.88910945066   2.61905559806
-bond-dihedral 4  16   -4.910903117   2.68295737054
-bond-dihedral 4  17   -4.75581307011   2.82610767925
-bond-dihedral 4  18   -4.29771832242   2.6097963388
-bond-dihedral 4  19   -4.61380545172   2.64973839372
-bond-dihedral 5  1   -4.35028247867   2.81345119646
-bond-dihedral 5  2   -5.37062698193   2.64133049234
-bond-dihedral 5  3   -5.12709731727   2.67158276682
-bond-dihedral 5  4   -4.58704774542   2.92164255116
-bond-dihedral 5  5   -5.02190267312   2.57647841608
-bond-dihedral 5  6   -5.57612411836   2.22242070453
-bond-dihedral 5  7   -5.18842296499   2.66232350756
-bond-dihedral 5  8   -5.81644129996   2.64805357043
-bond-dihedral 5  9   -5.21926878633   2.79160682337
-bond-dihedral 5  10   -5.72893941729   2.70236450837
-bond-dihedral 5  11   -5.849647881   2.87702139366
-bond-dihedral 5  12   -6.3171531283   2.7246118257
-bond-dihedral 5  13   -4.70083981807   2.72088302689
-bond-dihedral 5  14   -5.60774749117   2.93762488852
-bond-dihedral 5  15   -6.46519051711   2.62534815498
-bond-dihedral 5  16   -5.55684693756   2.75911268157
-bond-dihedral 5  17   -5.2969627595   2.79746885911
-bond-dihedral 5  18   -4.83886801181   2.58115751866
-bond-dihedral 5  19   -5.15495514111   2.62109957358
-bond-dihedral 6  1   -3.79330434526   3.01421072073
-bond-dihedral 6  2   -4.90875319925   2.93719436734
-bond-dihedral 6  3   -4.45563527225   2.75785837947
-bond-dihedral 6  4   -4.02037983157   3.11271229499
-bond-dihedral 6  5   -4.42030338221   2.73261678285
-bond-dihedral 6  6   -4.96483504701   2.36886929087
-bond-dihedral 6  7   -4.76148055937   2.99311875962
-bond-dihedral 6  8   -5.24977338611   2.83912331426
-bond-dihedral 6  9   -4.61766949542   2.94774519014
-bond-dihedral 6  10   -5.05747737227   2.78864012103
-bond-dihedral 6  11   -5.21311721304   2.99822838337
-bond-dihedral 6  12   -5.78541659151   2.95061294658
-bond-dihedral 6  13   -4.09924052717   2.87702139366
-bond-dihedral 6  14   -5.00614820026   3.09376325529
-bond-dihedral 6  15   -5.89852260326   2.81641789881
-bond-dihedral 6  16   -4.88538489254   2.84538829423
-bond-dihedral 6  17   -4.69536346859   2.95360722588
-bond-dihedral 6  18   -4.20233734385   2.70236450837
-bond-dihedral 6  19   -4.58828722726   2.81216931741
-bond-dihedral 7  1   -4.06449064097   2.88203207152
-bond-dihedral 7  2   -5.15469789834   2.77977412151
-bond-dihedral 7  3   -4.77144272546   2.67030088776
-bond-dihedral 7  4   -4.33618728478   3.02515480328
-bond-dihedral 7  5   -4.80597358954   2.71492204526
-bond-dihedral 7  6   -5.21077974611   2.21144904504
-bond-dihedral 7  7   -4.93756250434   2.76583575967
-bond-dihedral 7  8   -5.53064946226   2.71663444549
-bond-dihedral 7  9   -4.96840832569   2.89511907549
-bond-dihedral 7  10   -5.37328482548   2.70108262932
-bond-dihedral 7  11   -5.52892466625   2.91067089166
-bond-dihedral 7  12   -6.0313612906   2.79319270076
-bond-dihedral 7  13   -4.41504798038   2.78946390195
-bond-dihedral 7  14   -5.25209289936   2.93634300946
-bond-dihedral 7  15   -6.17939867941   2.69392903004
-bond-dihedral 7  16   -5.16626096869   2.72289942546
-bond-dihedral 7  17   -5.11596505298   2.97084386534
-bond-dihedral 7  18   -4.62293892823   2.71960114783
-bond-dihedral 7  19   -4.90409468047   2.7246118257
-bond-dihedral 8  1   -2.36386572308   2.47039272137
-bond-dihedral 8  2   -3.48900435751   2.40306614841
-bond-dihedral 8  3   -3.09605940419   2.28390313422
-bond-dihedral 8  4   -2.66123448469   2.63918757092
-bond-dihedral 8  5   -3.1402800487   2.33821407216
-bond-dihedral 8  6   -3.82496774292   2.11462260958
-bond-dihedral 8  7   -3.22724780601   2.34450662908
-bond-dihedral 8  8   -3.89019751804   2.36516806901
-bond-dihedral 8  9   -3.18823087324   2.40392719077
-bond-dihedral 8  10   -3.7425226617   2.35930603327
-bond-dihedral 8  11   -3.81860996792   2.48934176107
-bond-dihedral 8  12   -4.32104659227   2.37186357016
-bond-dihedral 8  13   -2.80026815396   2.46366964327
-bond-dihedral 8  14   -3.54177820102   2.51501387886
-bond-dihedral 8  15   -4.61849926975   2.42201518811
-bond-dihedral 8  16   -3.66596505389   2.51158907839
-bond-dihedral 8  17   -3.26592484641   2.40978922651
-bond-dihedral 8  18   -2.88738263328   2.27303042062
-bond-dihedral 8  19   -3.34319527081   2.45269798377
-bond-dihedral 9  1   -4.83640466136   2.77680741917
-bond-dihedral 9  2   -5.92661191873   2.67454946916
-bond-dihedral 9  3   -5.61321949996   2.63493898952
-bond-dihedral 9  4   -5.17796405928   2.98979290504
-bond-dihedral 9  5   -5.57788760992   2.6096973929
-bond-dihedral 9  6   -6.06224630105   2.18577692724
-bond-dihedral 9  7   -5.74440790179   2.69554248438
-bond-dihedral 9  8   -6.30256348265   2.61140979314
-bond-dihedral 9  9   -5.81018510019   2.85975717725
-bond-dihedral 9  10   -6.21506159998   2.66572073108
-bond-dihedral 9  11   -6.33577006369   2.84037761637
-bond-dihedral 9  12   -6.83820668805   2.72289942546
-bond-dihedral 9  13   -5.22189337782   2.71917062665
-bond-dihedral 9  14   -6.0589382968   2.86604973417
-bond-dihedral 9  15   -6.98624407685   2.62363575474
-bond-dihedral 9  16   -5.97310636614   2.65260615016
-bond-dihedral 9  17   -5.92281045042   2.90055059004
-bond-dihedral 9  18   -5.35992157156   2.57944511842
-bond-dihedral 9  19   -5.71094007792   2.6543185504
-bond-dihedral 10  1   -5.12696095286   2.98896912411
-bond-dihedral 10  2   -6.25209958729   2.92164255116
-bond-dihedral 10  3   -5.90377579146   2.84710069447
-bond-dihedral 10  4   -5.46852035078   3.20195460998
-bond-dihedral 10  5   -5.86844390143   2.82185909785
-bond-dihedral 10  6   -6.30818143505   2.35331747469
-bond-dihedral 10  7   -6.03496419329   2.90770418932
-bond-dihedral 10  8   -6.62805115121   2.85850287514
-bond-dihedral 10  9   -6.06581001463   3.03698750513
-bond-dihedral 10  10   -6.54054926854   2.91281381308
-bond-dihedral 10  11   -6.66125773225   3.08747069837
-bond-dihedral 10  12   -7.23355711072   3.03985526158
-bond-dihedral 10  13   -5.54738104638   2.96626370866
-bond-dihedral 10  14   -6.38442596536   3.11314281617
-bond-dihedral 10  15   -7.27680036835   2.83579745969
-bond-dihedral 10  16   -6.33352541175   2.93463060922
-bond-dihedral 10  17   -6.14350398781   3.04284954087
-bond-dihedral 10  18   -5.65047786306   2.79160682337
-bond-dihedral 10  19   -6.07135912353   2.93634300946
-bond-dihedral 11  1   -4.63629299842   2.84838257352
-bond-dihedral 11  2   -5.72650025579   2.74612462351
-bond-dihedral 11  3   -5.37817645996   2.67158276682
-bond-dihedral 11  4   -4.90798964222   2.99150530527
-bond-dihedral 11  5   -5.34284456992   2.6463411702
-bond-dihedral 11  6   -5.78258210355   2.17779954704
-bond-dihedral 11  7   -5.54429623885   2.76711763873
-bond-dihedral 11  8   -6.06752044265   2.64805357043
-bond-dihedral 11  9   -5.61007343725   2.9313323316
-bond-dihedral 11  10   -5.98001855998   2.70236450837
-bond-dihedral 11  11   -6.17058977781   2.94688414778
-bond-dihedral 11  12   -6.60316364805   2.75954320275
-bond-dihedral 11  13   -5.05671309194   2.82567715806
-bond-dihedral 11  14   -5.89375801092   2.97255626558
-bond-dihedral 11  15   -6.75120103685   2.66027953203
-bond-dihedral 11  16   -5.73806332614   2.68924992746
-bond-dihedral 11  17   -5.58297327925   2.83240023616
-bond-dihedral 11  18   -5.12487853156   2.61608889572
-bond-dihedral 11  19   -5.44096566086   2.65603095064
-bond-dihedral 12  1   -3.94298702489   2.77555311707
-bond-dihedral 12  2   -5.06812565932   2.70822654411
-bond-dihedral 12  3   -4.78966461761   2.70354744153
-bond-dihedral 12  4   -4.24961504575   2.95360722588
-bond-dihedral 12  5   -4.68446997345   2.6084430908
-bond-dihedral 12  6   -5.27362279575   2.28931675631
-bond-dihedral 12  7   -4.99071577355   2.8340136905
-bond-dihedral 12  8   -5.44407722323   2.64508686809
-bond-dihedral 12  9   -4.88183608666   2.82357149809
-bond-dihedral 12  10   -5.28671258645   2.62953505192
-bond-dihedral 12  11   -5.51221518134   2.90898606838
-bond-dihedral 12  12   -6.01465180569   2.79150787747
-bond-dihedral 12  13   -4.39833849547   2.78777907867
-bond-dihedral 12  14   -5.23538341445   2.93465818618
-bond-dihedral 12  15   -6.12775781744   2.65731282969
-bond-dihedral 12  16   -5.14955148378   2.72121460218
-bond-dihedral 12  17   -5.06432419101   2.934227665
-bond-dihedral 12  18   -4.50143531214   2.61312219338
-bond-dihedral 12  19   -4.92231657262   2.75785837947
-bond-dihedral 13  1   -4.5716942626   2.97298678676
-bond-dihedral 13  2   -5.69683289703   2.9056602138
-bond-dihedral 13  3   -5.27864634709   2.76125560299
-bond-dihedral 13  4   -4.84339090641   3.11610951851
-bond-dihedral 13  5   -5.34810858823   2.84080813755
-bond-dihedral 13  6   -5.7529147448   2.33733513733
-bond-dihedral 13  7   -5.47969750303   2.89172185196
-bond-dihedral 13  8   -6.07278446095   2.84252053778
-bond-dihedral 13  9   -5.47561194732   2.98607379072
-bond-dihedral 13  10   -5.88048844711   2.79203734455
-bond-dihedral 13  11   -6.07105966494   3.03655698395
-bond-dihedral 13  12   -6.57349628929   2.91907879305
-bond-dihedral 13  13   -4.99211435612   2.9502813713
-bond-dihedral 13  14   -5.79422789805   3.06222910175
-bond-dihedral 13  15   -6.75646505516   2.85474649938
-bond-dihedral 13  16   -5.70839596738   2.84878551775
-bond-dihedral 13  17   -5.55330592049   2.99193582646
-bond-dihedral 13  18   -5.06027979574   2.74069310895
-bond-dihedral 13  19   -5.44622967916   2.85049791799
-bond-dihedral 14  1   -4.50389192795   2.97756694344
-bond-dihedral 14  2   -5.66396193943   2.94517174754
-bond-dihedral 14  3   -5.28070676655   2.83569851379
-bond-dihedral 14  4   -4.84545132587   3.19055242931
-bond-dihedral 14  5   -5.35985878812   2.92494082878
-bond-dihedral 14  6   -5.93006257072   2.5868654546
-bond-dihedral 14  7   -5.44682654543   2.9312333857
-bond-dihedral 14  8   -6.07484488041   2.91696344858
-bond-dihedral 14  9   -5.44274098972   3.02558532446
-bond-dihedral 14  10   -5.95241162068   2.93634300946
-bond-dihedral 14  11   -6.10805146145   3.14593127181
-bond-dihedral 14  12   -6.50569395463   2.92365894973
-bond-dihedral 14  13   -4.99417477558   3.0247242821
-bond-dihedral 14  14   -5.72642556339   3.06680925843
-bond-dihedral 14  15   -6.79345685167   2.96412078724
-bond-dihedral 14  16   -5.71045638684   2.92322842855
-bond-dihedral 14  17   -5.48550358583   2.99651598314
-bond-dihedral 14  18   -5.07202999564   2.82482580019
-bond-dihedral 14  19   -5.3784273445   2.85507807467
-bond-dihedral 15  1   -4.88097338368   2.85339325138
-bond-dihedral 15  2   -5.93624926399   2.71620392431
-bond-dihedral 15  3   -5.58792546817   2.64166206762
-bond-dihedral 15  4   -5.15267002749   2.99651598314
-bond-dihedral 15  5   -5.55259357813   2.616420471
-bond-dihedral 15  6   -5.99233111175   2.14787884784
-bond-dihedral 15  7   -5.78897662411   2.77212831659
-bond-dihedral 15  8   -6.41699495908   2.75785837947
-bond-dihedral 15  9   -5.85475382251   2.93634300946
-bond-dihedral 15  10   -6.18976756818   2.67244380918
-bond-dihedral 15  11   -6.38033878601   2.91696344858
-bond-dihedral 15  12   -6.91770678742   2.83441663473
-bond-dihedral 15  13   -5.37125623131   2.90055059004
-bond-dihedral 15  14   -6.10350701912   2.94263556638
-bond-dihedral 15  15   -7.06574417623   2.73515296401
-bond-dihedral 15  16   -6.12246921963   2.83398611355
-bond-dihedral 15  17   -5.89751641862   2.90727366814
-bond-dihedral 15  18   -5.36955891682   2.62109957358
-bond-dihedral 15  19   -5.7904401773   2.76583575967
-bond-dihedral 16  1   -4.04953409926   2.89972680912
-bond-dihedral 16  2   -5.21929389118   2.87702139366
-bond-dihedral 16  3   -4.89621169198   2.82772113359
-bond-dihedral 16  4   -4.35616212012   3.07778091793
-bond-dihedral 16  5   -4.75608567076   2.69768540579
-bond-dihedral 16  6   -5.38016987012   2.41349044836
-bond-dihedral 16  7   -4.95753733969   2.81846187433
-bond-dihedral 16  8   -5.58555567466   2.80419193721
-bond-dihedral 16  9   -4.98838316103   2.94774519014
-bond-dihedral 16  10   -5.42819103788   2.78864012103
-bond-dihedral 16  11   -5.61876225571   3.03315976043
-bond-dihedral 16  12   -6.15613025712   2.95061294658
-bond-dihedral 16  13   -4.53981694689   2.94688414778
-bond-dihedral 16  14   -5.34193048881   3.05883187823
-bond-dihedral 16  15   -6.19937351475   2.74655514469
-bond-dihedral 16  16   -5.22116718109   2.81045691717
-bond-dihedral 16  17   -5.0660771342   2.95360722588
-bond-dihedral 16  18   -4.60798238651   2.73729588543
-bond-dihedral 16  19   -4.95900089287   2.81216931741
-bond-dihedral 17  1   -4.07782976183   2.96329700632
-bond-dihedral 17  2   -5.1680370192   2.8610390563
-bond-dihedral 17  3   -4.81971322337   2.78649719961
-bond-dihedral 17  4   -4.38445778269   3.14135111513
-bond-dihedral 17  5   -4.85424408745   2.83111835711
-bond-dihedral 17  6   -5.38951649299   2.45811160586
-bond-dihedral 17  7   -5.02076437931   2.91696344858
-bond-dihedral 17  8   -5.64878271429   2.90269351146
-bond-dihedral 17  9   -5.05161020066   3.04624676439
-bond-dihedral 17  10   -5.50110785794   2.89683147572
-bond-dihedral 17  11   -5.64705791828   3.09672995763
-bond-dihedral 17  12   -6.18442591969   3.01418314378
-bond-dihedral 17  13   -4.56811260946   3.01045434497
-bond-dihedral 17  14   -5.33529477433   3.08747069837
-bond-dihedral 17  15   -6.26260055438   2.84505671894
-bond-dihedral 17  16   -5.28439422072   2.90895849143
-bond-dihedral 17  17   -5.09437279677   3.01717742307
-bond-dihedral 17  18   -4.63627804908   2.80086608263
-bond-dihedral 17  19   -5.0222279325   2.91067089166
-bond-dihedral 18  1   -3.98707545733   2.8340136905
-bond-dihedral 18  2   -5.00741996058   2.66189298638
-bond-dihedral 18  3   -4.65909616476   2.58735112968
-bond-dihedral 18  4   -4.22384072408   2.9422050452
-bond-dihedral 18  5   -4.62376427472   2.56210953306
-bond-dihedral 18  6   -5.09843318541   2.12849928696
-bond-dihedral 18  7   -4.79028456659   2.64795462454
-bond-dihedral 18  8   -5.3833715245   2.59875331036
-bond-dihedral 18  9   -4.9259245191   2.88203207152
-bond-dihedral 18  10   -5.22600688772   2.58320149418
-bond-dihedral 18  11   -5.4515094826   2.86265251064
-bond-dihedral 18  12   -5.95394610696   2.74517431974
-bond-dihedral 18  13   -4.44242692791   2.8462396521
-bond-dihedral 18  14   -5.13974633865   2.85339325138
-bond-dihedral 18  15   -6.10198349577   2.64591064902
-bond-dihedral 18  16   -5.08884578505   2.67488104444
-bond-dihedral 18  17   -4.8988243611   2.78309997609
-bond-dihedral 18  18   -4.44072961341   2.56678863564
-bond-dihedral 18  19   -4.75681674272   2.60673069056
-bond-dihedral 19  1   -4.04623801251   2.8517084281
-bond-dihedral 19  2   -5.13644526988   2.74945047809
-bond-dihedral 19  3   -4.78812147405   2.67490862139
-bond-dihedral 19  4   -4.42272878749   3.09962529103
-bond-dihedral 19  5   -4.75278958401   2.64966702478
-bond-dihedral 19  6   -5.2274584947   2.21605677867
-bond-dihedral 19  7   -5.02410400705   2.84030624742
-bond-dihedral 19  8   -5.54732821085   2.72124217913
-bond-dihedral 19  9   -5.02001845134   2.93465818618
-bond-dihedral 19  10   -5.38996357407   2.70569036295
-bond-dihedral 19  11   -5.65039754601   3.02007275647
-bond-dihedral 19  12   -6.08297141625   2.83273181145
-bond-dihedral 19  13   -4.46665810602   2.82900301264
-bond-dihedral 19  14   -5.33863440206   3.01081349721
-bond-dihedral 19  15   -6.196077428   2.69853676367
-bond-dihedral 19  16   -5.21787109434   2.76243853615
-bond-dihedral 19  17   -5.09771242451   2.94052022191
-bond-dihedral 19  18   -4.63961767682   2.72420888147
-bond-dihedral 19  19   -4.92077342907   2.72921955933
-bond-dihedral 20  1   -4.67446201765   2.85510565162
-bond-dihedral 20  2   -5.79960065208   2.78777907867
-bond-dihedral 20  3   -5.52113961037   2.78309997609
-bond-dihedral 20  4   -5.01602141557   3.06809113749
-bond-dihedral 20  5   -5.38101358916   2.6530642483
-bond-dihedral 20  6   -5.8906138769   2.25438537925
-bond-dihedral 20  7   -5.6523280122   2.84370347094
-bond-dihedral 20  8   -6.21048359305   2.75957077971
-bond-dihedral 20  9   -5.61331107942   2.90312403264
-bond-dihedral 20  10   -6.05311895627   2.74401896353
-bond-dihedral 20  11   -6.2436901741   2.98853860293
-bond-dihedral 20  12   -6.78105817551   2.90599178908
-bond-dihedral 20  13   -5.12981348823   2.86733161322
-bond-dihedral 20  14   -5.93192703015   2.97927934367
-bond-dihedral 20  15   -6.82430143315   2.70193398719
-bond-dihedral 20  16   -5.88102647654   2.80076713673
-bond-dihedral 20  17   -5.6910050526   2.90898606838
-bond-dihedral 20  18   -5.26784168196   2.72760610499
-bond-dihedral 20  19   -5.58392881127   2.76754815991
-bond-dihedral 21  1   -4.2705155299   2.90941658956
-bond-dihedral 21  2   -5.36072278728   2.80715863955
-bond-dihedral 21  3   -5.01239899145   2.73261678285
-bond-dihedral 21  4   -4.57714355077   3.08747069837
-bond-dihedral 21  5   -4.97706710141   2.70737518623
-bond-dihedral 21  6   -5.52159876621   2.34362769425
-bond-dihedral 21  7   -5.17851877034   2.82815165477
-bond-dihedral 21  8   -5.80653710531   2.81388171765
-bond-dihedral 21  9   -5.24429596874   2.99236634764
-bond-dihedral 21  10   -5.64917246853   2.79832990147
-bond-dihedral 21  11   -5.8048123093   3.00791816381
-bond-dihedral 21  12   -6.34218031071   2.92537134997
-bond-dihedral 21  13   -4.72586700048   2.92164255116
-bond-dihedral 21  14   -5.56291191946   3.06852165867
-bond-dihedral 21  15   -6.4203549454   2.75624492513
-bond-dihedral 21  16   -5.44214861174   2.82014669761
-bond-dihedral 21  17   -5.28705856485   2.96329700632
-bond-dihedral 21  18   -4.82896381716   2.74698566587
-bond-dihedral 21  19   -5.21491370058   2.85679047491
-angle-angle 1  2   -5.85215085168   3.14135111513
-angle-angle 1  3   -6.46088533732   2.94731466896
-angle-angle 1  4   -7.0387136965   2.98564326954
-angle-angle 1  5   -6.89879868675   2.93719436734
-angle-angle 1  6   -6.10363041207   2.86486680101
-angle-angle 1  7   -6.33358926113   2.99533304998
-angle-angle 1  8   -5.97659048493   2.91824532764
-angle-angle 1  9   -6.21083793283   2.99533304998
-angle-angle 1  10   -6.37394330813   3.05082692107
-angle-angle 1  11   -7.07042982519   3.05550602365
-angle-angle 1  12   -6.06943386577   3.10685025925
-angle-angle 1  13   -6.16922195687   2.70193398719
-angle-angle 1  14   -6.72128490846   3.05550602365
-angle-angle 1  15   -7.19657217888   2.99991320666
-angle-angle 1  16   -6.68022533282   2.70011499634
-angle-angle 1  17   -6.16992374596   2.84710069447
-angle-angle 1  18   -5.94843230581   3.12579929895
-angle-angle 1  19   -6.55831161822   3.01088486616
-angle-angle 1  20   -5.95368898865   3.05253932131
-angle-angle 2  3   -5.48790128862   3.04871157661
-angle-angle 2  4   -5.99586689369   3.01717742307
-angle-angle 2  5   -5.82102050687   2.93379714382
-angle-angle 2  6   -5.13064636337   2.96626370866
-angle-angle 2  7   -5.32567383537   3.06179858057
-angle-angle 2  8   -4.82894955094   2.84498535
-angle-angle 2  9   -5.0981283759   2.9570044494
-angle-angle 2  10   -5.22630237414   2.97756694344
-angle-angle 2  11   -5.95772026826   3.01717742307
-angle-angle 2  12   -4.92179293178   3.03359028161
-angle-angle 2  13   -5.10113355744   2.70822654411
-angle-angle 2  14   -5.57364397447   2.98224604602
-angle-angle 2  15   -6.11879399901   2.99651598314
-angle-angle 2  16   -5.60244715295   2.69671777282
-angle-angle 2  17   -5.17169810064   2.9232560055
-angle-angle 2  18   -4.83572274888   3.08747069837
-angle-angle 2  19   -5.48053343835   3.00748764263
-angle-angle 2  20   -4.91084218583   3.08407347485
-angle-angle 3  4   -6.64922253683   2.8677621344
-angle-angle 3  5   -6.50930752707   2.8193132322
-angle-angle 3  6   -5.78400200651   2.81684841999
-angle-angle 3  7   -5.94409810145   2.87745191484
-angle-angle 3  8   -5.58709932525   2.8003641925
-angle-angle 3  9   -5.7864153961   2.84252053778
-angle-angle 3  10   -5.91458939434   2.86308303182
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-dihedral-dihedral 6  19   -4.93058873588   2.27205253989
-dihedral-dihedral 7  8   -5.20437374135   2.73890933977
-dihedral-dihedral 7  9   -4.64213260478   2.91739396976
-dihedral-dihedral 7  10   -5.01207772751   2.68842614654
-dihedral-dihedral 7  11   -5.23758032239   2.967877163
-dihedral-dihedral 7  12   -5.74001694675   2.85039897209
-dihedral-dihedral 7  13   -4.12370363652   2.84667017328
-dihedral-dihedral 7  14   -4.99567993256   3.02848065785
-dihedral-dihedral 7  15   -5.88805433556   2.75113530137
-dihedral-dihedral 7  16   -4.87491662484   2.78010569679
-dihedral-dihedral 7  17   -4.68489520089   2.88832462844
-dihedral-dihedral 7  18   -4.19186907614   2.63708191094
-dihedral-dihedral 7  19   -4.5428875825   2.71195534292
-dihedral-dihedral 8  9   -5.27015093975   2.90312403264
-dihedral-dihedral 8  10   -5.77982157071   2.81388171765
-dihedral-dihedral 8  11   -5.91021981487   2.99822838337
-dihedral-dihedral 8  12   -6.40296665878   2.87106041203
-dihedral-dihedral 8  13   -4.71679059444   2.79746885911
-dihedral-dihedral 8  14   -5.58876689048   2.97927934367
-dihedral-dihedral 8  15   -6.48114129347   2.70193398719
-dihedral-dihedral 8  16   -5.46800358275   2.73090438262
-dihedral-dihedral 8  17   -5.27798215881   2.83912331426
-dihedral-dihedral 8  18   -4.85481878817   2.65774335087
-dihedral-dihedral 8  19   -5.13597454042   2.66275402874
-dihedral-dihedral 9  10   -5.14771768002   2.92250359352
-dihedral-dihedral 9  11   -5.26842614374   3.09716047881
-dihedral-dihedral 9  12   -5.73593139103   2.94475091085
-dihedral-dihedral 9  13   -4.15454945786   2.9759534891
-dihedral-dihedral 9  14   -4.95666299979   3.08790121955
-dihedral-dihedral 9  15   -5.95383153396   2.91534999424
-dihedral-dihedral 9  16   -4.90576244618   2.90938901261
-dihedral-dihedral 9  17   -4.75067239929   3.05253932131
-dihedral-dihedral 9  18   -4.25764627454   2.80129660381
-dihedral-dihedral 9  19   -4.57373340385   2.84123865873
-dihedral-dihedral 10  11   -5.74316539764   2.97298678676
-dihedral-dihedral 10  12   -6.14080789082   2.75071446468
-dihedral-dihedral 10  13   -4.55942595765   2.78191704293
-dihedral-dihedral 10  14   -5.46633363075   2.99865890455
-dihedral-dihedral 10  15   -6.32377665669   2.68638217101
-dihedral-dihedral 10  16   -5.38050170009   2.78521532055
-dihedral-dihedral 10  17   -5.15554889908   2.85850287514
-dihedral-dihedral 10  18   -4.69745415139   2.6421915347
-dihedral-dihedral 10  19   -5.04847265775   2.71706496667
-dihedral-dihedral 11  12   -6.43617323983   3.10002823525
-dihedral-dihedral 11  13   -4.78492855254   3.06136805939
-dihedral-dihedral 11  14   -5.58704209446   3.17331578984
-dihedral-dihedral 11  15   -6.47941649746   2.89597043336
-dihedral-dihedral 11  16   -5.46627878674   2.92494082878
-dihedral-dihedral 11  17   -5.31118873985   3.06809113749
-dihedral-dihedral 11  18   -4.89771514966   2.89640095454
-dihedral-dihedral 11  19   -5.20411249852   2.92665322902
-dihedral-dihedral 12  13   -5.2873651769   2.94388986848
-dihedral-dihedral 12  14   -6.05454734176   3.02090622188
-dihedral-dihedral 12  15   -6.98185312181   2.77849224245
-dihedral-dihedral 12  16   -6.03857816521   2.87732539199
-dihedral-dihedral 12  17   -5.81362536421   2.95061294658
-dihedral-dihedral 12  18   -5.39046199357   2.76923298319
-dihedral-dihedral 12  19   -5.70654912288   2.80917503811
-dihedral-dihedral 13  14   -4.43823403153   3.01717742307
-dihedral-dihedral 13  15   -5.36553981159   2.77476344365
-dihedral-dihedral 13  16   -4.46688601248   2.91821775069
-dihedral-dihedral 13  17   -4.2671748081   3.01674690189
-dihedral-dihedral 13  18   -3.92356397202   2.91491947306
-dihedral-dihedral 13  19   -4.12516718971   2.84037761637
-dihedral-dihedral 14  15   -6.16765335351   2.8867111741
-dihedral-dihedral 14  16   -5.18944701985   2.95061294658
-dihedral-dihedral 14  17   -5.06928835002   3.12869463235
-dihedral-dihedral 14  18   -4.54133084821   2.84252053778
-dihedral-dihedral 14  19   -4.99714348575   3.02218810094
-dihedral-dihedral 15  16   -6.25647830813   2.84792447539
-dihedral-dihedral 15  17   -6.04121528757   2.93090181042
-dihedral-dihedral 15  18   -5.43370525121   2.5651751813
-dihedral-dihedral 15  19   -5.93413904624   2.78946390195
-dihedral-dihedral 16  17   -5.01838779641   2.9501824254
-dihedral-dihedral 16  18   -4.49043029461   2.66400833084
-dihedral-dihedral 16  19   -5.03548524714   2.93291820899
-dihedral-dihedral 17  18   -4.33534024772   2.80715863955
-dihedral-dihedral 17  19   -4.80084266569   2.99651598314
-dihedral-dihedral 18  19   -4.26319538345   2.70065210814
-TOTAL 1D BONDS ENTROPY = -27.307508613
-TOTAL 1D ANGLES ENTROPY = -31.2277812136
-TOTAL 1D DIHEDRALS ENTROPY = -19.8030665481
-TOTAL 2D BONDS-BONDS ENTROPY = -1126.37822326
-TOTAL 2D BONDS-BONDS MUTUAL INFORMATION = 580.228050999
-TOTAL 2D BONDS-ANGLES ENTROPY = -2382.32145566
-TOTAL 2D BONDS-ANGLES MUTUAL INFORMATION = 1180.38787791
-TOTAL 2D BONDS-DIHEDRALS ENTROPY = -2045.34415432
-TOTAL 2D BONDS-DIHEDRALS MUTUAL INFORMATION = 1110.63709316
-TOTAL 2D ANGLES-ANGLES ENTROPY = -1138.27511938
-TOTAL 2D ANGLES-ANGLES MUTUAL INFORMATION = 544.947276319
-TOTAL 2D ANGLES-DIHEDRALS ENTROPY = -2070.35750708
-TOTAL 2D ANGLES-DIHEDRALS MUTUAL INFORMATION = 1080.96833306
-TOTAL 2D DIHEDRALS-DIHEDRALS ENTROPY = -838.17778212
-TOTAL 2D DIHEDRALS-DIHEDRALS MUTUAL INFORMATION = 481.722584254
-TOTAL CONFIGURATIONAL ENTROPY = -5057.22957208
+bond 1   -0.436749864651
+bond 2   -1.85192058215
+bond 3   -1.91092859251
+bond 4   -2.08188103993
+bond 5   -1.27605195887
+bond 6   -1.89310109256
+bond 7   -1.18208431614
+bond 8   -0.0577863000688
+bond 9   -1.78055043784
+bond 10   -1.46530298023
+bond 11   -1.8907171143
+bond 12   -2.01026804887
+bond 13   -2.96563369291
+bond 14   -1.28430216781
+bond 15   -1.85628199937
+bond 16   -1.72660524378
+bond 17   -1.67524453122
+bond 18   -2.12043035392
+bond 19   -1.21103189376
+bond 20   -1.62872009138
+bond 21   -2.88528155664
+angle 1   -2.78651541124
+angle 2   -1.72108224195
+angle 3   -0.873918952072
+angle 4   -3.32012801196
+angle 5   -2.3622935368
+angle 6   -1.31220912939
+angle 7   -2.19785145835
+angle 8   -1.38033976281
+angle 9   -1.28066870476
+angle 10   -1.04051537665
+angle 11   -3.08557805495
+angle 12   -1.38679615388
+angle 13   -1.76589439365
+angle 14   -2.88248164903
+angle 15   -2.30669048381
+angle 16   -2.33769316142
+angle 17   -2.3285618781
+angle 18   -2.47180090611
+angle 19   -2.47612996993
+angle 20   -1.6203134378
+dihedral 1   -0.30428580235
+dihedral 2   -0.354733074701
+dihedral 3   -0.936447217164
+dihedral 4   -0.615007908559
+dihedral 5   -0.598810328799
+dihedral 6   -1.54361055383
+dihedral 7   -1.82091694198
+dihedral 8   -1.4575805327
+dihedral 9   -0.719528079961
+dihedral 10   -2.36143043802
+dihedral 11   -1.8381463659
+dihedral 12   -2.20351402485
+dihedral 13   -1.66606709218
+dihedral 14   -2.8921672581
+dihedral 15   -3.05315495879
+dihedral 16   -1.99558145817
+dihedral 17   -1.87668224557
+dihedral 18   -1.48458908977
+dihedral 19   -1.41728192306
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+bond-bond 1  3   -4.6033401935   2.25566173634
+bond-bond 1  4   -4.66906360873   2.15043270415
+bond-bond 1  5   -4.57309233633   2.86029051281
+bond-bond 1  6   -4.82343426213   2.49358330492
+bond-bond 1  7   -4.3533717362   2.73453755541
+bond-bond 1  8   -2.68962880466   2.19509263994
+bond-bond 1  9   -4.76320842179   2.54590811929
+bond-bond 1  10   -4.55627231679   2.65421947191
+bond-bond 1  11   -4.90136836737   2.57390138841
+bond-bond 1  12   -4.70498703217   2.25796911864
+bond-bond 1  13   -5.96495834353   2.56257478596
+bond-bond 1  14   -4.37527150438   2.65421947191
+bond-bond 1  15   -4.77606350461   2.48303164059
+bond-bond 1  16   -4.96076914254   2.79741403411
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+bond-bond 1  18   -4.82725087779   2.27007065922
+bond-bond 1  19   -4.25656635641   2.608784598
+bond-bond 1  20   -4.63628902401   2.57081906799
+bond-bond 1  21   -5.6269852901   2.30495386881
+bond-bond 2  3   -5.86920134646   2.1063521718
+bond-bond 2  4   -6.1235541978   2.18975257573
+bond-bond 2  5   -5.83895348929   2.71098094827
+bond-bond 2  6   -6.15217189379   2.40715021908
+bond-bond 2  7   -5.68210936786   2.64810446957
+bond-bond 2  8   -3.95548995762   2.0457830754
+bond-bond 2  9   -6.21769901086   2.58522799087
+bond-bond 2  10   -5.94788642716   2.63066286478
+bond-bond 2  11   -6.23010599903   2.48746830258
+bond-bond 2  12   -6.15947762124   2.29728899022
+bond-bond 2  13   -7.29369597519   2.47614170013
+bond-bond 2  14   -5.64113265734   2.50490990737
+bond-bond 2  15   -6.10480113627   2.39659855475
+bond-bond 2  16   -6.35238325291   2.77385742698
+bond-bond 2  17   -5.95175693724   2.42459182387
+bond-bond 2  18   -6.28174146687   2.30939053079
+bond-bond 2  19   -5.58530398807   2.52235151216
+bond-bond 2  20   -5.90215017698   2.42150950345
+bond-bond 2  21   -7.08147587917   2.34427374038
+bond-bond 3  4   -6.05984193266   2.06703230023
+bond-bond 3  5   -5.83811770286   2.65113715148
+bond-bond 3  6   -6.08845962865   2.28442994359
+bond-bond 3  7   -5.74415006013   2.65113715148
+bond-bond 3  8   -4.01753064989   2.04881575731
+bond-bond 3  9   -6.15398674572   2.46250771537
+bond-bond 3  10   -5.88417416202   2.50794258928
+bond-bond 3  11   -6.2292702126   2.42762450579
+bond-bond 3  12   -6.1586418348   2.23744519342
+bond-bond 3  13   -7.29286018875   2.41629790333
+bond-bond 3  14   -5.7031733496   2.50794258928
+bond-bond 3  15   -6.16684182854   2.39963123667
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+bond-bond 3  17   -5.9509211508   2.36474802708
+bond-bond 3  18   -6.21802920172   2.1866702553
+bond-bond 3  19   -5.58446820164   2.46250771537
+bond-bond 3  20   -5.83843791183   2.29878922795
+bond-bond 3  21   -7.01776361403   2.22155346488
+bond-bond 4  5   -6.1553470329   2.79741403411
+bond-bond 4  6   -6.34281247999   2.36783034751
+bond-bond 4  7   -5.93562643277   2.6716610767
+bond-bond 4  8   -4.20900702252   2.06933968253
+bond-bond 4  9   -6.40833959706   2.54590811929
+bond-bond 4  10   -6.20140349206   2.65421947191
+bond-bond 4  11   -6.48362306394   2.51102490971
+bond-bond 4  12   -6.28724172874   2.19509263994
+bond-bond 4  13   -7.5472130401   2.49969830726
+bond-bond 4  14   -6.02040267965   2.65421947191
+bond-bond 4  15   -6.35831820118   2.42015516189
+bond-bond 4  16   -6.54302383911   2.73453755541
+bond-bond 4  17   -6.14239752344   2.3852719523
+bond-bond 4  18   -6.28375261695   2.08144122311
+bond-bond 4  19   -5.83882105298   2.54590811929
+bond-bond 4  20   -6.09279076318   2.38218963187
+bond-bond 4  21   -7.27211646537   2.30495386881
+bond-bond 5  6   -6.18396472889   3.01481167747
+bond-bond 5  7   -5.77677868167   3.31864240666
+bond-bond 5  8   -3.98728279272   2.65344453378
+bond-bond 5  9   -6.18661536726   3.13001297055
+bond-bond 5  10   -5.97967926226   3.23832432316
+bond-bond 5  11   -6.32477531284   3.15800623967
+bond-bond 5  12   -6.12839397764   2.8420739699
+bond-bond 5  13   -7.4512417677   3.20955611592
+bond-bond 5  14   -5.79867844984   3.23832432316
+bond-bond 5  15   -6.19947045008   3.06713649184
+bond-bond 5  16   -6.38417608801   3.38151888536
+bond-bond 5  17   -6.04642625105   3.09512976096
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+bond-bond 5  19   -5.67997330188   3.19288944925
+bond-bond 5  20   -5.93394301208   3.02917096183
+bond-bond 5  21   -7.05039223557   2.88905872006
+bond-bond 6  7   -6.02712060746   2.95193519876
+bond-bond 6  8   -4.30050119722   2.34961380459
+bond-bond 6  9   -6.43695729305   2.76330576265
+bond-bond 6  10   -6.23002118805   2.87161711527
+bond-bond 6  11   -6.51224075993   2.72842255307
+bond-bond 6  12   -6.63024181825   2.72687267682
+bond-bond 6  13   -7.63870721479   2.77997242932
+bond-bond 6  14   -5.98614389693   2.80874063656
+bond-bond 6  15   -6.44981237587   2.70042928395
+bond-bond 6  16   -6.63451801381   3.01481167747
+bond-bond 6  17   -6.29676817684   2.72842255307
+bond-bond 6  18   -6.50099974906   2.48746830258
+bond-bond 6  19   -5.93031522767   2.82618224136
+bond-bond 6  20   -6.18428493787   2.66246375394
+bond-bond 6  21   -7.30073416136   2.52235151216
+bond-bond 7  8   -3.76756219258   2.52769157638
+bond-bond 7  9   -6.02977124583   3.06713649184
+bond-bond 7  10   -5.82283514083   3.17544784446
+bond-bond 7  11   -6.1050547127   3.03225328226
+bond-bond 7  12   -5.9715498562   2.77919749119
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+bond-bond 7  14   -5.57895784971   3.11257136576
+bond-bond 7  15   -6.10550280735   3.06713649184
+bond-bond 7  16   -6.22733196658   3.31864240666
+bond-bond 7  17   -5.82670565091   2.96937680356
+bond-bond 7  18   -6.09381370183   2.79129903177
+bond-bond 7  19   -5.52312918045   3.13001297055
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+bond-bond 8  9   -4.24027535688   2.40193861897
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+bond-bond 8  12   -4.24493044596   2.17687609702
+bond-bond 8  13   -5.44202527862   2.41860528563
+bond-bond 8  14   -3.78946196076   2.44737349288
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+dihedral-dihedral 12  16   -6.40624002502   2.207144542
+dihedral-dihedral 12  17   -6.48213488939   2.40193861897
+dihedral-dihedral 12  18   -6.4824348283   2.79433171368
+dihedral-dihedral 12  19   -6.35533350331   2.73453755541
+dihedral-dihedral 13  14   -7.43596646788   2.87773211761
+dihedral-dihedral 13  15   -7.45375960638   2.73453755541
+dihedral-dihedral 13  16   -6.05819746658   2.39654891624
+dihedral-dihedral 13  17   -6.19696880966   2.65421947191
+dihedral-dihedral 13  18   -6.13439226986   2.98373608792
+dihedral-dihedral 13  19   -5.94441446617   2.86106545094
+dihedral-dihedral 14  15   -8.67908483417   2.73376261728
+dihedral-dihedral 14  16   -7.28352269438   2.39577397811
+dihedral-dihedral 14  17   -7.35941755875   2.59056805508
+dihedral-dihedral 14  18   -7.23396454025   2.85720819239
+dihedral-dihedral 14  19   -7.10686321526   2.79741403411
+dihedral-dihedral 15  16   -7.30131583288   2.25257941591
+dihedral-dihedral 15  17   -7.50296365466   2.57312645029
+dihedral-dihedral 15  18   -7.37751063616   2.83976658759
+dihedral-dihedral 15  19   -7.18753283246   2.71709595061
+dihedral-dihedral 16  17   -6.10740151486   2.23513781112
+dihedral-dihedral 16  18   -5.85619553896   2.37602499102
+dihedral-dihedral 16  19   -5.72909421397   2.31623083274
+dihedral-dihedral 17  18   -6.13816144423   2.77689010889
+dihedral-dihedral 17  19   -5.94818364054   2.65421947191
+dihedral-dihedral 18  19   -5.86816549595   2.96629448313
+TOTAL 1D BONDS ENTROPY = -35.1908738589
+TOTAL 1D ANGLES ENTROPY = -40.9374626747
+TOTAL 1D DIHEDRALS ENTROPY = -29.1395352944
+TOTAL 2D BONDS-BONDS ENTROPY = -1264.98768093
+TOTAL 2D BONDS-BONDS MUTUAL INFORMATION = 561.170203747
+TOTAL 2D BONDS-ANGLES ENTROPY = -2721.6216515
+TOTAL 2D BONDS-ANGLES MUTUAL INFORMATION = 1158.11745815
+TOTAL 2D BONDS-DIHEDRALS ENTROPY = -2350.89379124
+TOTAL 2D BONDS-DIHEDRALS MUTUAL INFORMATION = 1070.33694673
+TOTAL 2D ANGLES-ANGLES ENTROPY = -1318.79979414
+TOTAL 2D ANGLES-ANGLES MUTUAL INFORMATION = 540.988003323
+TOTAL 2D ANGLES-DIHEDRALS ENTROPY = -2414.36585745
+TOTAL 2D ANGLES-DIHEDRALS MUTUAL INFORMATION = 1053.76336074
+TOTAL 2D DIHEDRALS-DIHEDRALS ENTROPY = -985.606594636
+TOTAL 2D DIHEDRALS-DIHEDRALS MUTUAL INFORMATION = 461.094959336
+TOTAL CONFIGURATIONAL ENTROPY = -4950.73880386
diff --git a/scripts/ParentAnalysis/PARENT-master/output/PARENT-master_MIST.txt b/scripts/ParentAnalysis/PARENT-master/output/PARENT-master_MIST.txt
index 5133757..184365b 100644
--- a/scripts/ParentAnalysis/PARENT-master/output/PARENT-master_MIST.txt
+++ b/scripts/ParentAnalysis/PARENT-master/output/PARENT-master_MIST.txt
@@ -1,69 +1,69 @@
-b d 1 4   MI: 3.11143041593   left to process: 59
-d d 4 1   MI: 3.26842014058   left to process: 58
-d d 4 14   MI: 3.2528683244   left to process: 57
-d a 4 18   MI: 3.21164439042   left to process: 56
-d a 14 7   MI: 3.20195460998   left to process: 55
-d b 4 10   MI: 3.20195460998   left to process: 54
-a d 18 11   MI: 3.20195460998   left to process: 53
-d a 14 2   MI: 3.19855738646   left to process: 52
-d a 4 12   MI: 3.19269535072   left to process: 51
-d b 4 14   MI: 3.19055242931   left to process: 50
-d a 4 1   MI: 3.18597227262   left to process: 49
-d a 4 11   MI: 3.17628249218   left to process: 48
-d a 4 20   MI: 3.17331578984   left to process: 47
-a b 20 17   MI: 3.1825750491   left to process: 46
-d d 4 17   MI: 3.14764367205   left to process: 45
-d d 4 9   MI: 3.14178163631   left to process: 44
-d a 4 4   MI: 3.14135111513   left to process: 43
-d a 14 14   MI: 3.12240207543   left to process: 42
-d a 17 19   MI: 3.12197155425   left to process: 41
-d b 4 13   MI: 3.11610951851   left to process: 40
-d b 4 6   MI: 3.11271229499   left to process: 39
-d a 4 3   MI: 3.10302251455   left to process: 38
-d a 4 10   MI: 3.10174063549   left to process: 37
-d d 11 12   MI: 3.10002823525   left to process: 36
-d b 4 19   MI: 3.09962529103   left to process: 35
-d a 4 5   MI: 3.09290221293   left to process: 34
-d a 4 6   MI: 3.09043740071   left to process: 33
-d b 4 21   MI: 3.08747069837   left to process: 32
-a b 20 16   MI: 3.08407347485   left to process: 31
-d d 4 16   MI: 3.0840458979   left to process: 30
-d a 4 9   MI: 3.08117814145   left to process: 29
-d d 4 13   MI: 3.07105783983   left to process: 28
-d b 4 20   MI: 3.06809113749   left to process: 27
-d d 4 7   MI: 3.04742969755   left to process: 26
-d d 4 5   MI: 3.04113714063   left to process: 25
-d b 4 2   MI: 3.03945231735   left to process: 24
-a d 18 2   MI: 3.03612646277   left to process: 23
-a a 18 15   MI: 3.02558532446   left to process: 22
-d b 4 7   MI: 3.02515480328   left to process: 21
-d d 14 19   MI: 3.02218810094   left to process: 20
-d d 4 15   MI: 3.01045434497   left to process: 19
-d a 11 17   MI: 3.00280854006   left to process: 18
-d d 14 10   MI: 2.99865890455   left to process: 17
-d d 11 8   MI: 2.99822838337   left to process: 16
-a b 14 3   MI: 2.99779786219   left to process: 15
-d b 4 15   MI: 2.99651598314   left to process: 14
-d b 4 11   MI: 2.99150530527   left to process: 13
-d b 4 9   MI: 2.98979290504   left to process: 12
-d b 4 4   MI: 2.98521274836   left to process: 11
-d d 11 3   MI: 2.97713642226   left to process: 10
-d b 4 12   MI: 2.95360722588   left to process: 9
-d a 14 8   MI: 2.95021000235   left to process: 8
-d b 4 18   MI: 2.9422050452   left to process: 7
-d b 14 5   MI: 2.93762488852   left to process: 6
-d d 13 18   MI: 2.91491947306   left to process: 5
-d a 4 16   MI: 2.89075421899   left to process: 4
-d a 11 13   MI: 2.87362417014   left to process: 3
-d b 4 8   MI: 2.63918757092   left to process: 2
-b d 14 6   MI: 2.5868654546   left to process: 1
-TOTAL 1D BONDS ENTROPY = -27.307508613
-TOTAL 1D ANGLES ENTROPY = -31.2277812136
-TOTAL 1D DIHEDRALS ENTROPY = -19.8030665481
-TOTAL 2D BONDS-BONDS MUTUAL INFORMATION = 0
-TOTAL 2D BONDS-ANGLES MUTUAL INFORMATION = 9.26444638614
-TOTAL 2D BONDS-DIHEDRALS MUTUAL INFORMATION = 57.0750706431
-TOTAL 2D ANGLES-ANGLES MUTUAL INFORMATION = 3.02558532446
-TOTAL 2D ANGLES-DIHEDRALS MUTUAL INFORMATION = 65.1509059465
-TOTAL 2D DIHEDRALS-DIHEDRALS MUTUAL INFORMATION = 46.0759982137
-TOTAL CONFIGURATIONAL ENTROPY = -258.930362889
+b b 1 5   MI: 2.86029051281   left to process: 59
+b b 5 16   MI: 3.38151888536   left to process: 58
+b b 16 7   MI: 3.31864240666   left to process: 57
+b a 5 9   MI: 3.31864240666   left to process: 56
+b a 16 3   MI: 3.30120080187   left to process: 55
+b a 16 10   MI: 3.28375919708   left to process: 54
+b a 16 14   MI: 3.25576592796   left to process: 53
+b a 5 19   MI: 3.25576592796   left to process: 52
+b b 16 10   MI: 3.23832432316   left to process: 51
+b a 16 15   MI: 3.23832432316   left to process: 50
+b b 5 14   MI: 3.23832432316   left to process: 49
+b d 5 9   MI: 3.23832432316   left to process: 48
+b d 16 18   MI: 3.23524200274   left to process: 47
+b a 16 16   MI: 3.22088271837   left to process: 46
+b a 16 6   MI: 3.22088271837   left to process: 45
+b b 5 13   MI: 3.20955611592   left to process: 44
+b b 16 9   MI: 3.19288944925   left to process: 43
+b b 16 19   MI: 3.19288944925   left to process: 42
+b a 16 20   MI: 3.19288944925   left to process: 41
+b d 16 7   MI: 3.17544784446   left to process: 40
+b a 16 12   MI: 3.17544784446   left to process: 39
+b d 16 8   MI: 3.15800623967   left to process: 38
+b d 16 10   MI: 3.15800623967   left to process: 37
+b b 5 11   MI: 3.15800623967   left to process: 36
+b d 5 5   MI: 3.15492391924   left to process: 35
+b d 16 13   MI: 3.13001297055   left to process: 34
+b d 16 1   MI: 3.12923803242   left to process: 33
+b d 16 4   MI: 3.12923803242   left to process: 32
+b d 16 14   MI: 3.12923803242   left to process: 31
+b d 16 19   MI: 3.11257136576   left to process: 30
+b a 16 11   MI: 3.09512976096   left to process: 29
+b a 16 4   MI: 3.09512976096   left to process: 28
+b b 5 17   MI: 3.09512976096   left to process: 27
+a a 14 13   MI: 3.09204744054   left to process: 26
+b b 16 15   MI: 3.06713649184   left to process: 25
+b a 16 8   MI: 3.03759334647   left to process: 24
+b a 16 18   MI: 3.03225328226   left to process: 23
+b b 16 20   MI: 3.02917096183   left to process: 22
+b b 16 6   MI: 3.01481167747   left to process: 21
+b d 16 6   MI: 3.00348507501   left to process: 20
+b a 16 1   MI: 2.98681840835   left to process: 19
+b d 7 15   MI: 2.98604347022   left to process: 18
+b d 5 2   MI: 2.98604347022   left to process: 17
+b d 16 11   MI: 2.96937680356   left to process: 16
+a d 9 12   MI: 2.94060859631   left to process: 15
+a a 8 2   MI: 2.93983365818   left to process: 14
+a a 10 7   MI: 2.93141127354   left to process: 13
+b a 16 17   MI: 2.92316699152   left to process: 12
+b b 16 21   MI: 2.88905872006   left to process: 11
+b d 16 17   MI: 2.84284890802   left to process: 10
+b b 16 12   MI: 2.8420739699   left to process: 9
+b a 16 5   MI: 2.83152230557   left to process: 8
+b b 5 4   MI: 2.79741403411   left to process: 7
+b b 7 18   MI: 2.79129903177   left to process: 6
+b b 16 2   MI: 2.77385742698   left to process: 5
+a d 10 3   MI: 2.76632101249   left to process: 4
+a b 10 3   MI: 2.6791304206   left to process: 3
+b b 16 8   MI: 2.65344453378   left to process: 2
+a d 13 16   MI: 2.59342263438   left to process: 1
+TOTAL 1D BONDS ENTROPY = -35.1908738589
+TOTAL 1D ANGLES ENTROPY = -40.9374626747
+TOTAL 1D DIHEDRALS ENTROPY = -29.1395352944
+TOTAL 2D BONDS-BONDS MUTUAL INFORMATION = 57.743838314
+TOTAL 2D BONDS-ANGLES MUTUAL INFORMATION = 56.1443055918
+TOTAL 2D BONDS-DIHEDRALS MUTUAL INFORMATION = 49.5380467295
+TOTAL 2D ANGLES-ANGLES MUTUAL INFORMATION = 8.96329237226
+TOTAL 2D ANGLES-DIHEDRALS MUTUAL INFORMATION = 8.30035224318
+TOTAL 2D DIHEDRALS-DIHEDRALS MUTUAL INFORMATION = 0
+TOTAL CONFIGURATIONAL ENTROPY = -285.957707079
diff --git a/scripts/ParentAnalysis/PARENT-master/output/log.txt b/scripts/ParentAnalysis/PARENT-master/output/log.txt
index 3569983..531f616 100644
--- a/scripts/ParentAnalysis/PARENT-master/output/log.txt
+++ b/scripts/ParentAnalysis/PARENT-master/output/log.txt
@@ -1,7 +1,7 @@
-gw344.vampire
-Tue Aug  3 14:16:07 CDT 2021
-Working directory is /home/tremblmt/EntropicIntermediates/ParentAnalysis/PARENT-master
-make: Nothing to be done for `all'.
+tc6000
+2021年 09月 02日 星期四 19:57:05 CST
+Working directory is /public/home/QZX_HG/qzx/Dynamics/Software/Parent/test/PARENT-master
+make: 对“all”无需做任何事。
 
 
 
@@ -39,7 +39,7 @@ Reading topology.
 Building BAT topology.
 Found 19 dihedrals/impropers.
 Writing .bat trajectory.
-Processed 54 frames.
+Processed 30 frames.
 Finished writing trajectory.
 --------------------------------------------------------------------------
 The following command line options and corresponding MCA parameter have
@@ -56,12 +56,15 @@ been deprecated and replaced as follows:
 The deprecated forms *will* disappear in a future version of Open MPI.
 Please update to the new syntax.
 --------------------------------------------------------------------------
-[gw344.vampire:17278] MCW rank 0 bound to socket 0[core 0[hwt 0-1]], socket 0[core 1[hwt 0-1]], socket 0[core 2[hwt 0-1]], socket 0[core 3[hwt 0-1]]: [BB/BB/BB/BB/../..][../../../../../..]
-MPI PROCESS: 0, NODENAME: gw344.vampire, MAXTHREADS: 4, NUMTHREADS: 8
-Initiated process = 0 of NCPU=1 processes on machine=gw344.vampire, thread number 0
-Initiated process = 0 of NCPU=1 processes on machine=gw344.vampire, thread number 3
-Initiated process = 0 of NCPU=1 processes on machine=gw344.vampire, thread number 1
-Initiated process = 0 of NCPU=1 processes on machine=gw344.vampire, thread number 2
+[tc6000:34461] SETTING BINDING TO CORE
+[tc6000:34461] MCW rank 0 bound to socket 0[core 0[hwt 0-1]], socket 0[core 1[hwt 0-1]], socket 0[core 2[hwt 0-1]], socket 0[core 3[hwt 0-1]]: [BB/BB/BB/BB/../../../../../..][../../../../../../../../../..]
+[tc6000:34461] 1 more process has sent help message help-orte-rmaps-base.txt / deprecated
+[tc6000:34461] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
+MPI PROCESS: 0, NODENAME: tc6000, MAXTHREADS: 4, NUMTHREADS: 8
+Initiated process = 0 of NCPU=1 processes on machine=tc6000, thread number 3
+Initiated process = 0 of NCPU=1 processes on machine=tc6000, thread number 2
+Initiated process = 0 of NCPU=1 processes on machine=tc6000, thread number 0
+Initiated process = 0 of NCPU=1 processes on machine=tc6000, thread number 1
 
 
 
@@ -97,7 +100,7 @@ Initiated process = 0 of NCPU=1 processes on machine=gw344.vampire, thread numbe
 
 Reading file PARENT-master.bat .
 PARENT-master.bat specs:
-Precision: double #Atoms: 22 #Frames: 54
+Precision: double #Atoms: 22 #Frames: 30
 Reading frame 0 and the following.
 READIN AND DISTRIBUTION COMPLETED FOR MPI PROCESS 0.
 CALCULATION OF EXTREMA COMPLETED FOR RANK 0.
@@ -108,13 +111,11 @@ CALCULATION OF EXTREMA COMPLETED FOR RANK 0.
 2D ANGLES-ANGLES AND ANGLES-DIHEDRALS CALCULATION COMPLETED FOR MPI PROCESS 0.
 2D DIHEDRALS-DIHEDRALS CALCULATION COMPLETED FOR MPI PROCESS 0.
 MPI PROCESS 0 FINISHED.
-Initialization + readin time: 0.0230951
-Calculation time: 0.053645
-Output time: 0.00147197
-Total execution time: 0.078212
+Initialization + readin time: 8.41912
+Calculation time: 0.009405
+Output time: 0.000129
+Total execution time: 8.42866
 PROGRAM FINISHED SUCCESSFULLY.
-[gw344.vampire:17278] 1 more process has sent help message help-orte-rmaps-base.txt / deprecated
-[gw344.vampire:17278] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
 --------------------------------------------------------------------------
 The following command line options and corresponding MCA parameter have
 been deprecated and replaced as follows:
@@ -130,11 +131,12 @@ been deprecated and replaced as follows:
 The deprecated forms *will* disappear in a future version of Open MPI.
 Please update to the new syntax.
 --------------------------------------------------------------------------
-[gw344.vampire:17287] MCW rank 0 bound to socket 0[core 0[hwt 0-1]], socket 0[core 1[hwt 0-1]], socket 0[core 2[hwt 0-1]], socket 0[core 3[hwt 0-1]]: [BB/BB/BB/BB/../..][../../../../../..]
-Initiated process = 0 of NCPU=1 processes on machine=gw344.vampire, thread number 0
-Initiated process = 0 of NCPU=1 processes on machine=gw344.vampire, thread number 2
-Initiated process = 0 of NCPU=1 processes on machine=gw344.vampire, thread number 3
-Initiated process = 0 of NCPU=1 processes on machine=gw344.vampire, thread number 1
+[tc6000:00732] SETTING BINDING TO CORE
+[tc6000:00732] MCW rank 0 bound to socket 0[core 0[hwt 0-1]], socket 0[core 1[hwt 0-1]], socket 0[core 2[hwt 0-1]], socket 0[core 3[hwt 0-1]]: [BB/BB/BB/BB/../../../../../..][../../../../../../../../../..]
+Initiated process = 0 of NCPU=1 processes on machine=tc6000, thread number 0
+Initiated process = 0 of NCPU=1 processes on machine=tc6000, thread number 1
+Initiated process = 0 of NCPU=1 processes on machine=tc6000, thread number 2
+Initiated process = 0 of NCPU=1 processes on machine=tc6000, thread number 3
 
 
 
@@ -169,10 +171,10 @@ Initiated process = 0 of NCPU=1 processes on machine=gw344.vampire, thread numbe
 
 
 MPI PROCESS 0 FINISHED.
-Initialization + readin time: 0.0219550966492
-Calculation time: 0.00230107435608
-Total execution time: 0.0242560743561
+Initialization + readin time: 0.067803
+Calculation time: 0.001439
+Total execution time: 0.069242
 PROGRAM FINISHED SUCCESSFULLY.
-[gw344.vampire:17287] 1 more process has sent help message help-orte-rmaps-base.txt / deprecated
-[gw344.vampire:17287] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
-Tue Aug  3 14:16:08 CDT 2021
+[tc6000:00732] 1 more process has sent help message help-orte-rmaps-base.txt / deprecated
+[tc6000:00732] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
+2021年 09月 02日 星期四 19:57:34 CST
diff --git a/scripts/ParentAnalysis/PARENT-master/output_analysis/D1_D2_conf.txt b/scripts/ParentAnalysis/PARENT-master/output_analysis/D1_D2_conf.txt
deleted file mode 100644
index 313d040..0000000
--- a/scripts/ParentAnalysis/PARENT-master/output_analysis/D1_D2_conf.txt
+++ /dev/null
@@ -1,6 +0,0 @@
-PARENT-master D1_entopy_total -78.34 D2_MI_total 180.59 conf_entropy_total -258.93
-PARENT-master D1_entopy_total -214.23 D2_MI_total 121.01 conf_entropy_total -335.24
-PARENT-master D1_entopy_total -78.34 D2_MI_total 180.59 conf_entropy_total -258.93
-PARENT-master D1_entopy_total -214.23 D2_MI_total 121.01 conf_entropy_total -335.24
-PARENT-master D1_entopy_total -78.34 D2_MI_total 180.59 conf_entropy_total -258.93
-PARENT-master D1_entopy_total -214.23 D2_MI_total 121.01 conf_entropy_total -335.24
diff --git a/scripts/ParentAnalysis/PARENT-master/output_analysis/total_outputs.xls b/scripts/ParentAnalysis/PARENT-master/output_analysis/total_outputs.xls
deleted file mode 100644
index f5f3b35..0000000
Binary files a/scripts/ParentAnalysis/PARENT-master/output_analysis/total_outputs.xls and /dev/null differ
diff --git a/scripts/ParentAnalysis/PARENT-master/parameters-xin b/scripts/ParentAnalysis/PARENT-master/parameters-xin
index 19ecec8..a794452 100644
--- a/scripts/ParentAnalysis/PARENT-master/parameters-xin
+++ b/scripts/ParentAnalysis/PARENT-master/parameters-xin
@@ -1,7 +1,7 @@
 #!/bin/bash
 
 # Specify the GROMACS .xtc and .top input files relative to the top directory
-TRJ="test_system/2.84_2.73_bondlength.xtc"
+TRJ="test_system/2.768_2.636_bondlength.xtc"
 TOP="test_system/dimerization-low-hp-C2-opt.top"
 
 #Optional: Specify the index file and the group names for which (leave blank if not wanted)
diff --git a/scripts/ParentAnalysis/PARENT-master/temp/D1_D2_conf.txt b/scripts/ParentAnalysis/PARENT-master/temp/D1_D2_conf.txt
deleted file mode 100644
index 69cd424..0000000
--- a/scripts/ParentAnalysis/PARENT-master/temp/D1_D2_conf.txt
+++ /dev/null
@@ -1,8 +0,0 @@
-2.84_2.73_bondlength_MIST.txt D1_entropy_total -78.34 D2_MI_total 180.59 conf_entropy_total -258.93
-2.90_2.84_bondlength_MIST.txt D1_entropy_total -214.23 D2_MI_total 121.01 conf_entropy_total -335.24
-PARENT-master D1_entropy_total -78.34 D2_MI_total 180.59 conf_entropy_total -258.93
-1 D1_entropy_total 0.00 D2_MI_total 0.00 conf_entropy_total 0.00
-PARENT-master D1_entropy_total -214.23 D2_MI_total 121.01 conf_entropy_total -335.24
-PARENT-master D1_entropy_total -78.34 D2_MI_total 180.59 conf_entropy_total -258.93
-1 D1_entropy_total 0.00 D2_MI_total 0.00 conf_entropy_total 0.00
-PARENT-master D1_entropy_total -214.23 D2_MI_total 121.01 conf_entropy_total -335.24
diff --git a/scripts/ParentAnalysis/PARENT-master/temp/total_outputs.xls b/scripts/ParentAnalysis/PARENT-master/temp/total_outputs.xls
deleted file mode 100644
index 94c8295..0000000
Binary files a/scripts/ParentAnalysis/PARENT-master/temp/total_outputs.xls and /dev/null differ
diff --git a/scripts/ParentAnalysis/PARENT-master/test_system/2.768_2.636_bondlength.xtc b/scripts/ParentAnalysis/PARENT-master/test_system/2.768_2.636_bondlength.xtc
new file mode 100644
index 0000000..ceb86cd
Binary files /dev/null and b/scripts/ParentAnalysis/PARENT-master/test_system/2.768_2.636_bondlength.xtc differ
diff --git a/scripts/ParentAnalysis/PARENT-master/test_system/2.84_2.73_bondlength.xtc b/scripts/ParentAnalysis/PARENT-master/test_system/2.84_2.73_bondlength.xtc
deleted file mode 100644
index f2fc0bb..0000000
Binary files a/scripts/ParentAnalysis/PARENT-master/test_system/2.84_2.73_bondlength.xtc and /dev/null differ
diff --git a/scripts/ParentAnalysis/PARENT-master/test_system/2.900_2.768_bondlength.xtc b/scripts/ParentAnalysis/PARENT-master/test_system/2.900_2.768_bondlength.xtc
new file mode 100644
index 0000000..91fa467
Binary files /dev/null and b/scripts/ParentAnalysis/PARENT-master/test_system/2.900_2.768_bondlength.xtc differ
diff --git a/scripts/ParentAnalysis/PARENT-master/test_system/2.90_2.84_bondlength.xtc b/scripts/ParentAnalysis/PARENT-master/test_system/2.90_2.84_bondlength.xtc
deleted file mode 100644
index 914dc3c..0000000
Binary files a/scripts/ParentAnalysis/PARENT-master/test_system/2.90_2.84_bondlength.xtc and /dev/null differ
diff --git a/scripts/ParentAnalysis/PARENT-master/test_system/UBQ_UBM2.ndx b/scripts/ParentAnalysis/PARENT-master/test_system/UBQ_UBM2.ndx
deleted file mode 100644
index 644b915..0000000
--- a/scripts/ParentAnalysis/PARENT-master/test_system/UBQ_UBM2.ndx
+++ /dev/null
@@ -1,416 +0,0 @@
-[ System ]
-   1    2    3    4    5    6    7    8    9   10   11   12   13   14   15 
-  16   17   18   19   20   21   22   23   24   25   26   27   28   29   30 
-  31   32   33   34   35   36   37   38   39   40   41   42   43   44   45 
-  46   47   48   49   50   51   52   53   54   55   56   57   58   59   60 
-  61   62   63   64   65   66   67   68   69   70   71   72   73   74   75 
-  76   77   78   79   80   81   82   83   84   85   86   87   88   89   90 
-  91   92   93   94   95   96   97   98   99  100  101  102  103  104  105 
- 106  107  108  109  110  111  112  113  114  115  116  117  118  119  120 
- 121  122  123  124  125  126  127  128  129  130  131  132  133  134  135 
- 136  137  138  139  140  141  142  143  144  145  146  147  148  149  150 
- 151  152  153  154  155  156  157  158  159  160  161  162  163  164  165 
- 166  167  168  169  170  171  172  173  174  175  176  177  178  179  180 
- 181  182  183  184  185  186  187  188  189  190  191  192  193  194  195 
- 196  197  198  199  200  201  202  203  204  205  206  207  208  209  210 
- 211  212  213  214  215  216  217  218  219  220  221  222  223  224  225 
- 226  227  228  229  230  231  232  233  234  235  236  237  238  239  240 
- 241  242  243  244  245  246  247  248  249  250  251  252  253  254  255 
- 256  257  258  259  260  261  262  263  264  265  266  267  268  269  270 
- 271  272  273  274  275  276  277  278  279  280  281  282  283  284  285 
- 286  287  288  289  290  291  292  293  294  295  296  297  298  299  300 
- 301  302  303  304  305  306  307  308  309  310  311  312  313  314  315 
- 316  317  318  319  320  321  322  323  324  325  326  327  328  329  330 
- 331  332  333  334  335  336  337  338  339  340  341  342  343  344  345 
- 346  347  348  349  350  351  352  353  354  355  356  357  358  359  360 
- 361  362  363  364  365  366  367  368  369  370  371  372  373  374  375 
- 376  377  378  379  380  381  382  383  384  385  386  387  388  389  390 
- 391  392  393  394  395  396  397  398  399  400  401  402  403  404  405 
- 406  407  408  409  410  411  412  413  414  415  416  417  418  419  420 
- 421  422  423  424  425  426  427  428  429  430  431  432  433  434  435 
- 436  437  438  439  440  441  442  443  444  445  446  447  448  449  450 
- 451  452  453  454  455  456  457  458  459  460  461  462  463  464  465 
- 466  467  468  469  470  471  472  473  474  475  476  477  478  479  480 
- 481  482  483  484  485  486  487  488  489  490  491  492  493  494  495 
- 496  497  498  499  500  501  502  503  504  505  506  507  508  509  510 
- 511  512  513  514  515  516  517  518  519  520  521  522  523  524  525 
- 526  527  528  529  530  531  532  533  534  535  536  537  538  539  540 
- 541  542  543  544  545  546  547  548  549  550  551  552  553  554  555 
- 556  557  558  559  560  561  562  563  564  565  566  567  568  569  570 
- 571  572  573  574  575  576  577  578  579  580  581  582  583  584  585 
- 586  587  588  589  590  591  592  593  594  595  596  597  598  599  600 
- 601  602  603  604  605  606  607  608  609  610  611  612  613  614  615 
- 616  617  618  619  620  621  622  623  624  625  626  627  628  629  630 
- 631  632  633  634  635  636  637  638  639  640  641  642  643  644  645 
- 646  647  648  649  650  651  652  653  654  655  656  657  658  659  660 
- 661  662  663  664  665  666  667  668  669  670  671  672  673  674  675 
- 676  677  678  679  680  681  682  683  684  685  686  687  688  689  690 
- 691  692  693  694  695  696  697  698  699  700  701  702  703  704  705 
- 706  707  708  709  710  711  712  713  714  715  716  717  718  719  720 
- 721  722  723  724  725  726  727  728  729  730  731  732  733  734  735 
- 736  737  738  739  740  741  742  743  744  745  746  747  748  749  750 
- 751  752  753  754  755  756  757  758  759  760  761  762  763  764  765 
- 766  767  768  769  770  771  772  773  774  775  776  777  778  779  780 
- 781  782  783  784  785  786  787  788  789  790  791  792  793  794  795 
- 796  797  798  799  800  801  802  803  804  805  806  807  808  809  810 
- 811  812  813  814  815  816  817  818  819  820  821  822  823  824  825 
- 826  827  828  829  830  831  832  833  834  835  836  837  838  839  840 
- 841  842  843  844  845  846  847  848  849  850  851  852  853  854  855 
- 856  857  858  859  860  861  862  863  864  865  866  867  868  869  870 
- 871  872  873  874  875  876  877  878  879  880  881  882  883  884  885 
- 886  887  888  889  890  891  892  893  894  895  896  897  898  899  900 
- 901  902  903  904  905  906  907  908  909  910  911  912  913  914  915 
- 916  917  918  919  920  921  922  923  924  925  926  927  928  929  930 
- 931  932  933  934  935  936  937  938  939  940  941  942  943  944  945 
- 946  947  948  949  950  951  952  953  954  955  956  957  958  959  960 
- 961  962  963  964  965  966  967  968  969  970  971  972  973  974  975 
- 976  977  978  979  980  981  982  983  984  985  986  987  988  989  990 
- 991  992  993  994  995  996  997  998  999 1000 1001 1002 1003 1004 1005 
-1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 
-1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 
-1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 
-1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 
-1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 
-1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 
-[ Protein ]
-   1    2    3    4    5    6    7    8    9   10   11   12   13   14   15 
-  16   17   18   19   20   21   22   23   24   25   26   27   28   29   30 
-  31   32   33   34   35   36   37   38   39   40   41   42   43   44   45 
-  46   47   48   49   50   51   52   53   54   55   56   57   58   59   60 
-  61   62   63   64   65   66   67   68   69   70   71   72   73   74   75 
-  76   77   78   79   80   81   82   83   84   85   86   87   88   89   90 
-  91   92   93   94   95   96   97   98   99  100  101  102  103  104  105 
- 106  107  108  109  110  111  112  113  114  115  116  117  118  119  120 
- 121  122  123  124  125  126  127  128  129  130  131  132  133  134  135 
- 136  137  138  139  140  141  142  143  144  145  146  147  148  149  150 
- 151  152  153  154  155  156  157  158  159  160  161  162  163  164  165 
- 166  167  168  169  170  171  172  173  174  175  176  177  178  179  180 
- 181  182  183  184  185  186  187  188  189  190  191  192  193  194  195 
- 196  197  198  199  200  201  202  203  204  205  206  207  208  209  210 
- 211  212  213  214  215  216  217  218  219  220  221  222  223  224  225 
- 226  227  228  229  230  231  232  233  234  235  236  237  238  239  240 
- 241  242  243  244  245  246  247  248  249  250  251  252  253  254  255 
- 256  257  258  259  260  261  262  263  264  265  266  267  268  269  270 
- 271  272  273  274  275  276  277  278  279  280  281  282  283  284  285 
- 286  287  288  289  290  291  292  293  294  295  296  297  298  299  300 
- 301  302  303  304  305  306  307  308  309  310  311  312  313  314  315 
- 316  317  318  319  320  321  322  323  324  325  326  327  328  329  330 
- 331  332  333  334  335  336  337  338  339  340  341  342  343  344  345 
- 346  347  348  349  350  351  352  353  354  355  356  357  358  359  360 
- 361  362  363  364  365  366  367  368  369  370  371  372  373  374  375 
- 376  377  378  379  380  381  382  383  384  385  386  387  388  389  390 
- 391  392  393  394  395  396  397  398  399  400  401  402  403  404  405 
- 406  407  408  409  410  411  412  413  414  415  416  417  418  419  420 
- 421  422  423  424  425  426  427  428  429  430  431  432  433  434  435 
- 436  437  438  439  440  441  442  443  444  445  446  447  448  449  450 
- 451  452  453  454  455  456  457  458  459  460  461  462  463  464  465 
- 466  467  468  469  470  471  472  473  474  475  476  477  478  479  480 
- 481  482  483  484  485  486  487  488  489  490  491  492  493  494  495 
- 496  497  498  499  500  501  502  503  504  505  506  507  508  509  510 
- 511  512  513  514  515  516  517  518  519  520  521  522  523  524  525 
- 526  527  528  529  530  531  532  533  534  535  536  537  538  539  540 
- 541  542  543  544  545  546  547  548  549  550  551  552  553  554  555 
- 556  557  558  559  560  561  562  563  564  565  566  567  568  569  570 
- 571  572  573  574  575  576  577  578  579  580  581  582  583  584  585 
- 586  587  588  589  590  591  592  593  594  595  596  597  598  599  600 
- 601  602  603  604  605  606  607  608  609  610  611  612  613  614  615 
- 616  617  618  619  620  621  622  623  624  625  626  627  628  629  630 
- 631  632  633  634  635  636  637  638  639  640  641  642  643  644  645 
- 646  647  648  649  650  651  652  653  654  655  656  657  658  659  660 
- 661  662  663  664  665  666  667  668  669  670  671  672  673  674  675 
- 676  677  678  679  680  681  682  683  684  685  686  687  688  689  690 
- 691  692  693  694  695  696  697  698  699  700  701  702  703  704  705 
- 706  707  708  709  710  711  712  713  714  715  716  717  718  719  720 
- 721  722  723  724  725  726  727  728  729  730  731  732  733  734  735 
- 736  737  738  739  740  741  742  743  744  745  746  747  748  749  750 
- 751  752  753  754  755  756  757  758  759  760  761  762  763  764  765 
- 766  767  768  769  770  771  772  773  774  775  776  777  778  779  780 
- 781  782  783  784  785  786  787  788  789  790  791  792  793  794  795 
- 796  797  798  799  800  801  802  803  804  805  806  807  808  809  810 
- 811  812  813  814  815  816  817  818  819  820  821  822  823  824  825 
- 826  827  828  829  830  831  832  833  834  835  836  837  838  839  840 
- 841  842  843  844  845  846  847  848  849  850  851  852  853  854  855 
- 856  857  858  859  860  861  862  863  864  865  866  867  868  869  870 
- 871  872  873  874  875  876  877  878  879  880  881  882  883  884  885 
- 886  887  888  889  890  891  892  893  894  895  896  897  898  899  900 
- 901  902  903  904  905  906  907  908  909  910  911  912  913  914  915 
- 916  917  918  919  920  921  922  923  924  925  926  927  928  929  930 
- 931  932  933  934  935  936  937  938  939  940  941  942  943  944  945 
- 946  947  948  949  950  951  952  953  954  955  956  957  958  959  960 
- 961  962  963  964  965  966  967  968  969  970  971  972  973  974  975 
- 976  977  978  979  980  981  982  983  984  985  986  987  988  989  990 
- 991  992  993  994  995  996  997  998  999 1000 1001 1002 1003 1004 1005 
-1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 
-1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 
-1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 
-1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 
-1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 
-1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 
-[ Protein-H ]
-   1    5    6    7    8    9   10   11   12   14   15   16   17   18   19 
-  22   23   24   26   27   28   29   30   31   32   33   35   36   37   38 
-  40   42   44   46   48   49   50   52   53   54   55   56   57   58   60 
-  61   62   63   64   65   69   70   71   73   74   75   77   78   79   80 
-  82   83   84   85   86   87   88   89   91   92   93   95   96   97   98 
- 100  101  102  103  105  106  107  108  109  110  114  115  116  118  119 
- 120  122  123  124  125  127  128  129  130  131  132  133  134  136  137 
- 138  140  141  142  143  145  146  147  148  149  150  151  152  154  155 
- 156  157  158  159  160  161  162  164  165  166  167  168  169  170  172 
- 173  174  175  176  177  178  179  180  181  182  183  184  185  186  187 
- 189  190  191  193  194  195  197  198  199  200  201  202  203  204  206 
- 207  208  210  211  212  213  215  216  217  218  219  220  221  222  224 
- 225  226  227  228  229  230  231  232  234  235  236  237  238  241  242 
- 243  245  246  247  248  249  250  251  253  254  255  256  257  258  262 
- 263  264  266  267  268  269  270  272  273  274  275  276  277  281  282 
- 283  285  286  287  288  289  290  291  292  294  295  296  297  298  299 
- 302  303  304  306  307  308  309  310  311  312  313  315  316  317  318 
- 319  320  324  325  326  328  329  330  331  332  333  334  335  336  338 
- 339  340  341  343  344  345  346  347  348  349  350  351  352  353  354 
- 355  356  357  358  359  360  361  362  363  364  366  367  368  369  370 
- 371  372  373  375  376  377  378  379  380  383  384  385  387  388  389 
- 390  391  392  395  396  397  399  400  401  402  403  405  406  409  412 
- 413  414  416  417  418  419  420  421  422  423  425  426  427  428  429 
- 430  431  432  434  435  436  437  439  441  443  445  447  448  449  451 
- 452  453  454  455  457  458  459  460  462  463  464  465  466  467  471 
- 472  473  475  476  477  478  479  480  483  484  485  487  488  489  490 
- 491  492  493  494  496  497  498  499  500  501  502  503  504  506  507 
- 508  509  510  511  512  513  515  516  517  518  520  521  522  523  524 
- 526  527  530  533  534  535  537  538  539  541  542  543  544  546  547 
- 548  549  550  551  552  553  555  556  557  559  560  561  563  564  565 
- 566  567  568  569  570  572  573  574  575  577  579  581  583  584  586 
- 587  588  590  591  592  593  594  597  598  599  601  602  603  604  605 
- 606  607  608  610  611  612  613  614  615  618  619  620  622  623  624 
- 625  626  627  631  632  633  635  636  637  638  639  640  641  642  643 
- 645  646  647  649  650  651  653  654  655  657  658  659  660  662  663 
- 664  665  666  667  668  669  671  672  673  674  675  676  677  679  680 
- 681  683  684  685  686  687  688  689  690  692  693  694  695  696  697 
- 698  700  701  702  703  704  705  706  707  709  710  711  712  713  715 
- 716  719  722  723  724  726  727  728  729  730  731  732  733  735  736 
- 737  738  739  741  742  745  748  749  750  752  753  754  755  757  758 
- 759  760  761  765  766  767  768  770  771  772  773  775  776  777  778 
- 779  780  782  783  784  785  786  787  788  789  791  792  793  794  796 
- 798  800  802  804  805  806  807  808  809  810  811  812  813  815  816 
- 817  819  820  821  823  824  825  826  827  828  829  830  832  833  834 
- 835  836  837  838  839  841  842  843  844  845  846  847  848  849  850 
- 851  852  853  854  855  857  858  859  860  861  862  865  866  867  869 
- 870  871  872  873  874  875  877  878  879  880  882  884  886  888  890 
- 891  892  894  895  896  897  899  901  903  905  906  908  909  910  912 
- 913  914  915  916  917  918  919  920  922  923  924  925  926  927  928 
- 929  930  931  932  933  934  935  936  938  939  940  941  942  943  944 
- 945  946  948  949  950  951  952  954  955  956  957  958  959  960  962 
- 963  964  965  966  967  970  971  972  974  975  976  977  978  979  983 
- 984  985  987  988  989  990  991  992  993  994  995  997  998  999 1000 
-1001 1002 1003 1004 1006 1007 1008 1009 1010 1011 1012 1013 1015 1016 1017 
-1018 1019 1021 1022 1023 1024 1025 1026 1027 1028 1029 1031 1032 1033 1034 
-1036 1037 1039 1040 1042 1044 1046 1048 1049 1050 1052 1053 1054 1055 1056 
-1057 1061 1062 1063 1065 1066 1067 1068 1069 1071 1072 1075 1078 1079 1080 
-1082 1083 1084 1086 1087 1088 1089 1091 1092 1093 1094 
-[ C-alpha ]
-   5   14   26   35   52   60   73   82   91  100  105  118  127  136  145 
- 154  164  172  181  189  197  206  215  224  234  245  253  266  272  285 
- 294  306  315  328  338  343  351  358  366  375  387  399  416  425  434 
- 451  457  462  475  487  496  506  515  520  537  546  555  563  572  590 
- 601  610  622  635  645  653  662  671  683  692  700  709  726  735  752 
- 757  765  770  782  791  807  815  823  832  841  849  857  869  877  894 
- 912  922  930  938  948  954  962  974  987  997 1006 1015 1021 1031 1052 
-1065 1082 1091 
-[ Backbone ]
-   1    5   10   12   14   22   24   26   31   33   35   48   50   52   56 
-  58   60   69   71   73   78   80   82   87   89   91   96   98  100  101 
- 103  105  114  116  118  123  125  127  132  134  136  141  143  145  150 
- 152  154  160  162  164  168  170  172  178  180  181  185  187  189  193 
- 195  197  202  204  206  211  213  215  220  222  224  230  232  234  241 
- 243  245  249  251  253  262  264  266  268  270  272  281  283  285  290 
- 292  294  302  304  306  311  313  315  324  326  328  334  336  338  339 
- 341  343  348  350  351  355  357  358  362  364  366  371  373  375  383 
- 385  387  395  397  399  412  414  416  421  423  425  430  432  434  447 
- 449  451  453  455  457  458  460  462  471  473  475  483  485  487  492 
- 494  496  502  504  506  511  513  515  516  518  520  533  535  537  542 
- 544  546  551  553  555  559  561  563  568  570  572  586  588  590  597 
- 599  601  606  608  610  618  620  622  631  633  635  641  643  645  649 
- 651  653  658  660  662  667  669  671  679  681  683  688  690  692  696 
- 698  700  705  707  709  722  724  726  731  733  735  748  750  752  753 
- 755  757  758  761  765  766  768  770  778  780  782  787  789  791  804 
- 806  807  811  813  815  819  821  823  828  830  832  837  839  841  846 
- 848  849  853  855  857  865  867  869  873  875  877  890  892  894  908 
- 910  912  918  920  922  927  929  930  934  936  938  944  946  948  950 
- 952  954  958  960  962  970  972  974  983  985  987  993  995  997 1002 
-1004 1006 1011 1013 1015 1017 1019 1021 1027 1029 1031 1048 1050 1052 1061 
-1063 1065 1078 1080 1082 1087 1089 1091 1092 
-[ MainChain ]
-   1    5   10   11   12   14   22   23   24   26   31   32   33   35   48 
-  49   50   52   56   57   58   60   69   70   71   73   78   79   80   82 
-  87   88   89   91   96   97   98  100  101  102  103  105  114  115  116 
- 118  123  124  125  127  132  133  134  136  141  142  143  145  150  151 
- 152  154  160  161  162  164  168  169  170  172  178  179  180  181  185 
- 186  187  189  193  194  195  197  202  203  204  206  211  212  213  215 
- 220  221  222  224  230  231  232  234  241  242  243  245  249  250  251 
- 253  262  263  264  266  268  269  270  272  281  282  283  285  290  291 
- 292  294  302  303  304  306  311  312  313  315  324  325  326  328  334 
- 335  336  338  339  340  341  343  348  349  350  351  355  356  357  358 
- 362  363  364  366  371  372  373  375  383  384  385  387  395  396  397 
- 399  412  413  414  416  421  422  423  425  430  431  432  434  447  448 
- 449  451  453  454  455  457  458  459  460  462  471  472  473  475  483 
- 484  485  487  492  493  494  496  502  503  504  506  511  512  513  515 
- 516  517  518  520  533  534  535  537  542  543  544  546  551  552  553 
- 555  559  560  561  563  568  569  570  572  586  587  588  590  597  598 
- 599  601  606  607  608  610  618  619  620  622  631  632  633  635  641 
- 642  643  645  649  650  651  653  658  659  660  662  667  668  669  671 
- 679  680  681  683  688  689  690  692  696  697  698  700  705  706  707 
- 709  722  723  724  726  731  732  733  735  748  749  750  752  753  754 
- 755  757  758  759  760  761  765  766  767  768  770  778  779  780  782 
- 787  788  789  791  804  805  806  807  811  812  813  815  819  820  821 
- 823  828  829  830  832  837  838  839  841  846  847  848  849  853  854 
- 855  857  865  866  867  869  873  874  875  877  890  891  892  894  908 
- 909  910  912  918  919  920  922  927  928  929  930  934  935  936  938 
- 944  945  946  948  950  951  952  954  958  959  960  962  970  971  972 
- 974  983  984  985  987  993  994  995  997 1002 1003 1004 1006 1011 1012 
-1013 1015 1017 1018 1019 1021 1027 1028 1029 1031 1048 1049 1050 1052 1061 
-1062 1063 1065 1078 1079 1080 1082 1087 1088 1089 1091 1092 1093 1094 
-[ MainChain+Cb ]
-   1    5    6   10   11   12   14   15   22   23   24   26   27   31   32 
-  33   35   36   48   49   50   52   53   56   57   58   60   61   69   70 
-  71   73   74   78   79   80   82   83   87   88   89   91   92   96   97 
-  98  100  101  102  103  105  106  114  115  116  118  119  123  124  125 
- 127  128  132  133  134  136  137  141  142  143  145  146  150  151  152 
- 154  155  160  161  162  164  165  168  169  170  172  173  178  179  180 
- 181  182  185  186  187  189  190  193  194  195  197  198  202  203  204 
- 206  207  211  212  213  215  216  220  221  222  224  225  230  231  232 
- 234  235  241  242  243  245  246  249  250  251  253  254  262  263  264 
- 266  267  268  269  270  272  273  281  282  283  285  286  290  291  292 
- 294  295  302  303  304  306  307  311  312  313  315  316  324  325  326 
- 328  329  334  335  336  338  339  340  341  343  344  348  349  350  351 
- 352  355  356  357  358  359  362  363  364  366  367  371  372  373  375 
- 376  383  384  385  387  388  395  396  397  399  400  412  413  414  416 
- 417  421  422  423  425  426  430  431  432  434  435  447  448  449  451 
- 452  453  454  455  457  458  459  460  462  463  471  472  473  475  476 
- 483  484  485  487  488  492  493  494  496  497  502  503  504  506  507 
- 511  512  513  515  516  517  518  520  521  533  534  535  537  538  542 
- 543  544  546  547  551  552  553  555  556  559  560  561  563  564  568 
- 569  570  572  573  586  587  588  590  591  597  598  599  601  602  606 
- 607  608  610  611  618  619  620  622  623  631  632  633  635  636  641 
- 642  643  645  646  649  650  651  653  654  658  659  660  662  663  667 
- 668  669  671  672  679  680  681  683  684  688  689  690  692  693  696 
- 697  698  700  701  705  706  707  709  710  722  723  724  726  727  731 
- 732  733  735  736  748  749  750  752  753  754  755  757  758  759  760 
- 761  765  766  767  768  770  771  778  779  780  782  783  787  788  789 
- 791  792  804  805  806  807  808  811  812  813  815  816  819  820  821 
- 823  824  828  829  830  832  833  837  838  839  841  842  846  847  848 
- 849  850  853  854  855  857  858  865  866  867  869  870  873  874  875 
- 877  878  890  891  892  894  895  908  909  910  912  913  918  919  920 
- 922  923  927  928  929  930  931  934  935  936  938  939  944  945  946 
- 948  949  950  951  952  954  955  958  959  960  962  963  970  971  972 
- 974  975  983  984  985  987  988  993  994  995  997  998 1002 1003 1004 
-1006 1007 1011 1012 1013 1015 1016 1017 1018 1019 1021 1022 1027 1028 1029 
-1031 1032 1048 1049 1050 1052 1053 1061 1062 1063 1065 1066 1078 1079 1080 
-1082 1083 1087 1088 1089 1091 1092 1093 1094 
-[ MainChain+H ]
-   1    2    3    4    5   10   11   12   13   14   22   23   24   25   26 
-  31   32   33   34   35   48   49   50   51   52   56   57   58   59   60 
-  69   70   71   72   73   78   79   80   81   82   87   88   89   90   91 
-  96   97   98   99  100  101  102  103  104  105  114  115  116  117  118 
- 123  124  125  126  127  132  133  134  135  136  141  142  143  144  145 
- 150  151  152  153  154  160  161  162  163  164  168  169  170  171  172 
- 178  179  180  181  185  186  187  188  189  193  194  195  196  197  202 
- 203  204  205  206  211  212  213  214  215  220  221  222  223  224  230 
- 231  232  233  234  241  242  243  244  245  249  250  251  252  253  262 
- 263  264  265  266  268  269  270  271  272  281  282  283  284  285  290 
- 291  292  293  294  302  303  304  305  306  311  312  313  314  315  324 
- 325  326  327  328  334  335  336  337  338  339  340  341  342  343  348 
- 349  350  351  355  356  357  358  362  363  364  365  366  371  372  373 
- 374  375  383  384  385  386  387  395  396  397  398  399  412  413  414 
- 415  416  421  422  423  424  425  430  431  432  433  434  447  448  449 
- 450  451  453  454  455  456  457  458  459  460  461  462  471  472  473 
- 474  475  483  484  485  486  487  492  493  494  495  496  502  503  504 
- 505  506  511  512  513  514  515  516  517  518  519  520  533  534  535 
- 536  537  542  543  544  545  546  551  552  553  554  555  559  560  561 
- 562  563  568  569  570  571  572  586  587  588  589  590  597  598  599 
- 600  601  606  607  608  609  610  618  619  620  621  622  631  632  633 
- 634  635  641  642  643  644  645  649  650  651  652  653  658  659  660 
- 661  662  667  668  669  670  671  679  680  681  682  683  688  689  690 
- 691  692  696  697  698  699  700  705  706  707  708  709  722  723  724 
- 725  726  731  732  733  734  735  748  749  750  751  752  753  754  755 
- 756  757  758  759  760  761  762  763  764  765  766  767  768  769  770 
- 778  779  780  781  782  787  788  789  790  791  804  805  806  807  811 
- 812  813  814  815  819  820  821  822  823  828  829  830  831  832  837 
- 838  839  840  841  846  847  848  849  853  854  855  856  857  865  866 
- 867  868  869  873  874  875  876  877  890  891  892  893  894  908  909 
- 910  911  912  918  919  920  921  922  927  928  929  930  934  935  936 
- 937  938  944  945  946  947  948  950  951  952  953  954  958  959  960 
- 961  962  970  971  972  973  974  983  984  985  986  987  993  994  995 
- 996  997 1002 1003 1004 1005 1006 1011 1012 1013 1014 1015 1017 1018 1019 
-1020 1021 1027 1028 1029 1030 1031 1048 1049 1050 1051 1052 1061 1062 1063 
-1064 1065 1078 1079 1080 1081 1082 1087 1088 1089 1090 1091 1092 1093 1094 
-
-[ SideChain ]
-   6    7    8    9   15   16   17   18   19   20   21   27   28   29   30 
-  36   37   38   39   40   41   42   43   44   45   46   47   53   54   55 
-  61   62   63   64   65   66   67   68   74   75   76   77   83   84   85 
-  86   92   93   94   95  106  107  108  109  110  111  112  113  119  120 
- 121  122  128  129  130  131  137  138  139  140  146  147  148  149  155 
- 156  157  158  159  165  166  167  173  174  175  176  177  182  183  184 
- 190  191  192  198  199  200  201  207  208  209  210  216  217  218  219 
- 225  226  227  228  229  235  236  237  238  239  240  246  247  248  254 
- 255  256  257  258  259  260  261  267  273  274  275  276  277  278  279 
- 280  286  287  288  289  295  296  297  298  299  300  301  307  308  309 
- 310  316  317  318  319  320  321  322  323  329  330  331  332  333  344 
- 345  346  347  352  353  354  359  360  361  367  368  369  370  376  377 
- 378  379  380  381  382  388  389  390  391  392  393  394  400  401  402 
- 403  404  405  406  407  408  409  410  411  417  418  419  420  426  427 
- 428  429  435  436  437  438  439  440  441  442  443  444  445  446  452 
- 463  464  465  466  467  468  469  470  476  477  478  479  480  481  482 
- 488  489  490  491  497  498  499  500  501  507  508  509  510  521  522 
- 523  524  525  526  527  528  529  530  531  532  538  539  540  541  547 
- 548  549  550  556  557  558  564  565  566  567  573  574  575  576  577 
- 578  579  580  581  582  583  584  585  591  592  593  594  595  596  602 
- 603  604  605  611  612  613  614  615  616  617  623  624  625  626  627 
- 628  629  630  636  637  638  639  640  646  647  648  654  655  656  657 
- 663  664  665  666  672  673  674  675  676  677  678  684  685  686  687 
- 693  694  695  701  702  703  704  710  711  712  713  714  715  716  717 
- 718  719  720  721  727  728  729  730  736  737  738  739  740  741  742 
- 743  744  745  746  747  771  772  773  774  775  776  777  783  784  785 
- 786  792  793  794  795  796  797  798  799  800  801  802  803  808  809 
- 810  816  817  818  824  825  826  827  833  834  835  836  842  843  844 
- 845  850  851  852  858  859  860  861  862  863  864  870  871  872  878 
- 879  880  881  882  883  884  885  886  887  888  889  895  896  897  898 
- 899  900  901  902  903  904  905  906  907  913  914  915  916  917  923 
- 924  925  926  931  932  933  939  940  941  942  943  949  955  956  957 
- 963  964  965  966  967  968  969  975  976  977  978  979  980  981  982 
- 988  989  990  991  992  998  999 1000 1001 1007 1008 1009 1010 1016 1022 
-1023 1024 1025 1026 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 
-1043 1044 1045 1046 1047 1053 1054 1055 1056 1057 1058 1059 1060 1066 1067 
-1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1083 1084 1085 1086 
-[ SideChain-H ]
-   6    7    8    9   15   16   17   18   19   27   28   29   30   36   37 
-  38   40   42   44   46   53   54   55   61   62   63   64   65   74   75 
-  77   83   84   85   86   92   93   95  106  107  108  109  110  119  120 
- 122  128  129  130  131  137  138  140  146  147  148  149  155  156  157 
- 158  159  165  166  167  173  174  175  176  177  182  183  184  190  191 
- 198  199  200  201  207  208  210  216  217  218  219  225  226  227  228 
- 229  235  236  237  238  246  247  248  254  255  256  257  258  267  273 
- 274  275  276  277  286  287  288  289  295  296  297  298  299  307  308 
- 309  310  316  317  318  319  320  329  330  331  332  333  344  345  346 
- 347  352  353  354  359  360  361  367  368  369  370  376  377  378  379 
- 380  388  389  390  391  392  400  401  402  403  405  406  409  417  418 
- 419  420  426  427  428  429  435  436  437  439  441  443  445  452  463 
- 464  465  466  467  476  477  478  479  480  488  489  490  491  497  498 
- 499  500  501  507  508  509  510  521  522  523  524  526  527  530  538 
- 539  541  547  548  549  550  556  557  564  565  566  567  573  574  575 
- 577  579  581  583  584  591  592  593  594  602  603  604  605  611  612 
- 613  614  615  623  624  625  626  627  636  637  638  639  640  646  647 
- 654  655  657  663  664  665  666  672  673  674  675  676  677  684  685 
- 686  687  693  694  695  701  702  703  704  710  711  712  713  715  716 
- 719  727  728  729  730  736  737  738  739  741  742  745  771  772  773 
- 775  776  777  783  784  785  786  792  793  794  796  798  800  802  808 
- 809  810  816  817  824  825  826  827  833  834  835  836  842  843  844 
- 845  850  851  852  858  859  860  861  862  870  871  872  878  879  880 
- 882  884  886  888  895  896  897  899  901  903  905  906  913  914  915 
- 916  917  923  924  925  926  931  932  933  939  940  941  942  943  949 
- 955  956  957  963  964  965  966  967  975  976  977  978  979  988  989 
- 990  991  992  998  999 1000 1001 1007 1008 1009 1010 1016 1022 1023 1024 
-1025 1026 1032 1033 1034 1036 1037 1039 1040 1042 1044 1046 1053 1054 1055 
-1056 1057 1066 1067 1068 1069 1071 1072 1075 1083 1084 1086 
-[ r_1 ]
-   1    2    3    4    5    6    7    8    9   10   11 
-[ r_2 ]
-  12   13   14   15   16   17   18   19   20   21   22   23 
diff --git a/scripts/ParentAnalysis/PARENT-master/test_system/sample_output/sample_output_MIE.txt b/scripts/ParentAnalysis/PARENT-master/test_system/sample_output/sample_output_MIE.txt
deleted file mode 100644
index 9cdbd3d..0000000
--- a/scripts/ParentAnalysis/PARENT-master/test_system/sample_output/sample_output_MIE.txt
+++ /dev/null
@@ -1,16 +0,0 @@
-TOTAL 1D BONDS ENTROPY = -3810.55493869
-TOTAL 1D ANGLES ENTROPY = -1615.74511662
-TOTAL 1D DIHEDRALS ENTROPY = -35.8704508614
-TOTAL 2D BONDS-BONDS ENTROPY = -4446458.15427
-TOTAL 2D BONDS-BONDS MUTUAL INFORMATION = 285332.16122
-TOTAL 2D BONDS-ANGLES ENTROPY = -6494248.23603
-TOTAL 2D BONDS-ANGLES MUTUAL INFORMATION = 567112.830517
-TOTAL 2D BONDS-DIHEDRALS ENTROPY = -4749000.27286
-TOTAL 2D BONDS-DIHEDRALS MUTUAL INFORMATION = 552478.431962
-TOTAL 2D ANGLES-ANGLES ENTROPY = -2044504.83721
-TOTAL 2D ANGLES-ANGLES MUTUAL INFORMATION = 281726.914978
-TOTAL 2D ANGLES-DIHEDRALS ENTROPY = -2351592.39601
-TOTAL 2D ANGLES-DIHEDRALS MUTUAL INFORMATION = 549643.941434
-TOTAL 2D DIHEDRALS-DIHEDRALS ENTROPY = -306970.523659
-TOTAL 2D DIHEDRALS-DIHEDRALS MUTUAL INFORMATION = 267871.73222
-TOTAL CONFIGURATIONAL ENTROPY = -2509628.18284
diff --git a/scripts/ParentAnalysis/PARENT-master/test_system/sample_output/sample_output_MIST.txt b/scripts/ParentAnalysis/PARENT-master/test_system/sample_output/sample_output_MIST.txt
deleted file mode 100644
index 627430e..0000000
--- a/scripts/ParentAnalysis/PARENT-master/test_system/sample_output/sample_output_MIST.txt
+++ /dev/null
@@ -1,10 +0,0 @@
-TOTAL 1D BONDS ENTROPY = -3810.55493869
-TOTAL 1D ANGLES ENTROPY = -1615.74511662
-TOTAL 1D DIHEDRALS ENTROPY = -35.8704508614
-TOTAL 2D BONDS-BONDS MUTUAL INFORMATION = 4.29141248555
-TOTAL 2D BONDS-ANGLES MUTUAL INFORMATION = 30.6206219578
-TOTAL 2D BONDS-DIHEDRALS MUTUAL INFORMATION = 705.499044013
-TOTAL 2D ANGLES-ANGLES MUTUAL INFORMATION = 45.7578340911
-TOTAL 2D ANGLES-DIHEDRALS MUTUAL INFORMATION = 709.723177047
-TOTAL 2D DIHEDRALS-DIHEDRALS MUTUAL INFORMATION = 695.504048445
-TOTAL CONFIGURATIONAL ENTROPY = -7653.56664421
diff --git a/scripts/ParentAnalysis/PARENT-master/total_outputs/2.84_2.73_bondlength_MIST.txt b/scripts/ParentAnalysis/PARENT-master/total_outputs/2.84_2.73_bondlength_MIST.txt
deleted file mode 100644
index 4c19252..0000000
--- a/scripts/ParentAnalysis/PARENT-master/total_outputs/2.84_2.73_bondlength_MIST.txt
+++ /dev/null
@@ -1,69 +0,0 @@
-b d 1 4   MI: 3.11143041593   left to process: 59
-d d 4 1   MI: 3.26842014058   left to process: 58
-d d 4 14   MI: 3.2528683244   left to process: 57
-d a 4 18   MI: 3.21164439042   left to process: 56
-d b 4 10   MI: 3.20195460998   left to process: 55
-d a 14 7   MI: 3.20195460998   left to process: 54
-a d 18 11   MI: 3.20195460998   left to process: 53
-d a 14 2   MI: 3.19855738646   left to process: 52
-d a 4 12   MI: 3.19269535072   left to process: 51
-d b 4 14   MI: 3.19055242931   left to process: 50
-d a 4 1   MI: 3.18597227262   left to process: 49
-d a 4 11   MI: 3.17628249218   left to process: 48
-d a 4 20   MI: 3.17331578984   left to process: 47
-a b 20 17   MI: 3.1825750491   left to process: 46
-d d 4 17   MI: 3.14764367205   left to process: 45
-d d 4 9   MI: 3.14178163631   left to process: 44
-d a 4 4   MI: 3.14135111513   left to process: 43
-d a 14 14   MI: 3.12240207543   left to process: 42
-d a 17 19   MI: 3.12197155425   left to process: 41
-d b 4 13   MI: 3.11610951851   left to process: 40
-d b 4 6   MI: 3.11271229499   left to process: 39
-d a 4 3   MI: 3.10302251455   left to process: 38
-d a 4 10   MI: 3.10174063549   left to process: 37
-d d 11 12   MI: 3.10002823525   left to process: 36
-d b 4 19   MI: 3.09962529103   left to process: 35
-d a 4 5   MI: 3.09290221293   left to process: 34
-d a 4 6   MI: 3.09043740071   left to process: 33
-d b 4 21   MI: 3.08747069837   left to process: 32
-a b 20 16   MI: 3.08407347485   left to process: 31
-d d 4 16   MI: 3.0840458979   left to process: 30
-d a 4 9   MI: 3.08117814145   left to process: 29
-d d 4 13   MI: 3.07105783983   left to process: 28
-d b 4 20   MI: 3.06809113749   left to process: 27
-d d 4 7   MI: 3.04742969755   left to process: 26
-d d 4 5   MI: 3.04113714063   left to process: 25
-d b 4 2   MI: 3.03945231735   left to process: 24
-a d 18 2   MI: 3.03612646277   left to process: 23
-a a 18 15   MI: 3.02558532446   left to process: 22
-d b 4 7   MI: 3.02515480328   left to process: 21
-d d 14 19   MI: 3.02218810094   left to process: 20
-d d 4 15   MI: 3.01045434497   left to process: 19
-d a 11 17   MI: 3.00280854006   left to process: 18
-d d 14 10   MI: 2.99865890455   left to process: 17
-d d 11 8   MI: 2.99822838337   left to process: 16
-a b 14 3   MI: 2.99779786219   left to process: 15
-d b 4 15   MI: 2.99651598314   left to process: 14
-d b 4 11   MI: 2.99150530527   left to process: 13
-d b 4 9   MI: 2.98979290504   left to process: 12
-d b 4 4   MI: 2.98521274836   left to process: 11
-d d 11 3   MI: 2.97713642226   left to process: 10
-d b 4 12   MI: 2.95360722588   left to process: 9
-d a 14 8   MI: 2.95021000235   left to process: 8
-d b 4 18   MI: 2.9422050452   left to process: 7
-d b 14 5   MI: 2.93762488852   left to process: 6
-d d 13 18   MI: 2.91491947306   left to process: 5
-d a 4 16   MI: 2.89075421899   left to process: 4
-d a 11 13   MI: 2.87362417014   left to process: 3
-d b 4 8   MI: 2.63918757092   left to process: 2
-b d 14 6   MI: 2.5868654546   left to process: 1
-TOTAL 1D BONDS ENTROPY = -27.307508613
-TOTAL 1D ANGLES ENTROPY = -31.2277812136
-TOTAL 1D DIHEDRALS ENTROPY = -19.8030665481
-TOTAL 2D BONDS-BONDS MUTUAL INFORMATION = 0
-TOTAL 2D BONDS-ANGLES MUTUAL INFORMATION = 9.26444638614
-TOTAL 2D BONDS-DIHEDRALS MUTUAL INFORMATION = 57.0750706431
-TOTAL 2D ANGLES-ANGLES MUTUAL INFORMATION = 3.02558532446
-TOTAL 2D ANGLES-DIHEDRALS MUTUAL INFORMATION = 65.1509059465
-TOTAL 2D DIHEDRALS-DIHEDRALS MUTUAL INFORMATION = 46.0759982137
-TOTAL CONFIGURATIONAL ENTROPY = -258.930362889
diff --git a/scripts/ParentAnalysis/PARENT-master/total_outputs/2.90_2.84_bondlength_MIST.txt b/scripts/ParentAnalysis/PARENT-master/total_outputs/2.90_2.84_bondlength_MIST.txt
deleted file mode 100644
index 1bc3bf7..0000000
--- a/scripts/ParentAnalysis/PARENT-master/total_outputs/2.90_2.84_bondlength_MIST.txt
+++ /dev/null
@@ -1,69 +0,0 @@
-b b 1 10   MI: 2.20842613589   left to process: 59
-b b 10 4   MI: 2.20842613589   left to process: 58
-b a 4 15   MI: 2.20842613589   left to process: 57
-a b 15 18   MI: 2.20842613589   left to process: 56
-b a 18 4   MI: 2.20842613589   left to process: 55
-b a 18 7   MI: 2.20842613589   left to process: 54
-b a 18 14   MI: 2.20842613589   left to process: 53
-b a 18 16   MI: 2.20842613589   left to process: 52
-b d 18 9   MI: 2.20842613589   left to process: 51
-b d 18 12   MI: 2.20842613589   left to process: 50
-b d 18 18   MI: 2.20842613589   left to process: 49
-b a 18 8   MI: 2.20842613589   left to process: 48
-b b 18 19   MI: 2.20842613589   left to process: 47
-b b 18 21   MI: 2.20842613589   left to process: 46
-b b 21 11   MI: 2.20842613589   left to process: 45
-b b 4 13   MI: 2.20842613589   left to process: 44
-d d 18 15   MI: 2.20842613589   left to process: 43
-b b 4 14   MI: 2.20842613589   left to process: 42
-b d 4 7   MI: 2.20842613589   left to process: 41
-b a 18 2   MI: 2.20842613589   left to process: 40
-b a 18 3   MI: 2.20842613589   left to process: 39
-b a 18 10   MI: 2.20842613589   left to process: 38
-b d 18 2   MI: 2.20842613589   left to process: 37
-b d 18 3   MI: 2.20842613589   left to process: 36
-b d 18 5   MI: 2.20842613589   left to process: 35
-b d 18 13   MI: 2.20842613589   left to process: 34
-b d 18 1   MI: 2.20842613589   left to process: 33
-b b 4 6   MI: 2.20842613589   left to process: 32
-b d 4 4   MI: 2.20842613589   left to process: 31
-b d 18 14   MI: 2.20842613589   left to process: 30
-b d 18 19   MI: 2.20842613589   left to process: 29
-b b 4 5   MI: 2.20842613589   left to process: 28
-b b 4 9   MI: 2.20842613589   left to process: 27
-b b 4 16   MI: 2.20842613589   left to process: 26
-a a 15 9   MI: 2.20842613589   left to process: 25
-b a 11 18   MI: 2.20842613589   left to process: 24
-d a 15 1   MI: 1.89404374237   left to process: 23
-b a 18 12   MI: 1.89404374237   left to process: 22
-b d 18 6   MI: 1.89404374237   left to process: 21
-b d 11 17   MI: 1.89404374237   left to process: 20
-a d 1 11   MI: 1.89404374237   left to process: 19
-b a 11 11   MI: 1.89404374237   left to process: 18
-b a 18 17   MI: 1.89404374237   left to process: 17
-b a 18 20   MI: 1.89404374237   left to process: 16
-b d 18 8   MI: 1.89404374237   left to process: 15
-b a 4 19   MI: 1.89404374237   left to process: 14
-b b 4 8   MI: 1.89404374237   left to process: 13
-b a 11 6   MI: 1.89404374237   left to process: 12
-b b 4 12   MI: 1.89404374237   left to process: 11
-b b 4 15   MI: 1.89404374237   left to process: 10
-b a 4 5   MI: 1.89404374237   left to process: 9
-b b 4 17   MI: 1.89404374237   left to process: 8
-b b 21 2   MI: 1.89404374237   left to process: 7
-b b 1 3   MI: 1.89404374237   left to process: 6
-b a 18 13   MI: 1.57966134885   left to process: 5
-b d 18 10   MI: 1.57966134885   left to process: 4
-b b 4 7   MI: 1.57966134885   left to process: 3
-b b 4 20   MI: 1.49245332489   left to process: 2
-a d 1 16   MI: 1.17807093137   left to process: 1
-TOTAL 1D BONDS ENTROPY = -73.3898736609
-TOTAL 1D ANGLES ENTROPY = -76.0134195459
-TOTAL 1D DIHEDRALS ENTROPY = -64.8293842059
-TOTAL 2D BONDS-BONDS MUTUAL INFORMATION = 38.7290646228
-TOTAL 2D BONDS-ANGLES MUTUAL INFORMATION = 39.1306550403
-TOTAL 2D BONDS-DIHEDRALS MUTUAL INFORMATION = 33.7629062067
-TOTAL 2D ANGLES-ANGLES MUTUAL INFORMATION = 2.20842613589
-TOTAL 2D ANGLES-DIHEDRALS MUTUAL INFORMATION = 4.96615841612
-TOTAL 2D DIHEDRALS-DIHEDRALS MUTUAL INFORMATION = 2.20842613589
-TOTAL CONFIGURATIONAL ENTROPY = -335.238313971
diff --git a/scripts/ParentAnalysis/entropy_anal.py b/scripts/ParentAnalysis/entropy_anal.py
deleted file mode 100644
index 1bd18fb..0000000
--- a/scripts/ParentAnalysis/entropy_anal.py
+++ /dev/null
@@ -1,69 +0,0 @@
-import os
-import pandas as pd
-from glob import glob
-def Total_Entropy(filename):
-    total = []
-    with open (filename,'r') as fr:
-        line_list = fr.readlines()
-        for line in line_list:
-            words = line.split()
-            #print(words)
-            if words[0] == 'TOTAL' and words[1] == 'CONFIGURATIONAL':
-                words[4]= float(words[4])
-                file = filename.split('/')
-                #total_entropy = '%s\t%s\t%s\t%s : %.2f'%(file[1],words[0],words[1],words[2],words[4])
-                total_entropy = '%s\t : %.2f'%(file[1],words[4])
-                #print(total_entropy)
-    MI_total_entropy = outpath + 'MI_total_entropy.txt'
-#make new file called total_outputs,and move PARENT-master_MIST.txt in every output file into total_ouputs file.
-inpath = './PARENT-master/total_outputs/'
-outpath = './PARENT-master/output_analysis/'
-
-# Reset outpath for new analysis files
-os.system('rm ' + outpath + '*')
-
-for filename in glob(inpath+'*.txt'):
-    Total_Entropy(filename) 
-
-D1_D2_conf_file = outpath + 'D1_D2_conf.txt'
-file_list = os.listdir(inpath)
-for file in file_list:
-    D2_MI_total = 0
-    D1_entropy_total = 0
-    conf_entropy_total = 0
-    filename = inpath +file
-    with open (filename,'r') as fr:
-        line_list = fr.readlines()
-        for line in line_list:
-            words = line.split()
-            #print(words)
-            if words[1] == '1D' :
-                D1_entropy= float(words[5])
-                D1_entropy_total = D1_entropy + D1_entropy_total
-            if words[1] == '2D' and words[3] =='MUTUAL':
-                D2_MI= float(words[6])
-                D2_MI_total = D2_MI + D2_MI_total
-                file = filename.split('/')
-            if words[1] == 'CONFIGURATIONAL':
-                conf_entropy= float(words[4])
-                conf_entropy_total = conf_entropy + conf_entropy_total
-                #total_entropy = '%s\t%s\t%s\t%s : %.2f'%(file[1],words[0],words[1],words[2],words[4])
-        D1_D2_conf_total  = "%s D1_entopy_total %.2f D2_MI_total %.2f conf_entropy_total %.2f" %(file[1],float(D1_entropy_total),float(D2_MI_total),float(conf_entropy_total))
-    with open (D1_D2_conf_file,'a') as fw:
-        fw.writelines(D1_D2_conf_total)
-        fw.writelines('\n') 
-title = []
-D1_entropy = []
-D2_MI = []
-conf_entropy = []
-with open (D1_D2_conf_file,'r') as fr:
-    line_list = fr.readlines()
-    for line in line_list:
-        words = line.split()
-        title.append(words[0])
-        D1_entropy.append(words[2])
-        D2_MI.append(words[4])
-        conf_entropy.append(words[6])
-data = {"total_outputs":title,"D1_entropy": D1_entropy,"D2_MI": D2_MI,"conf_entropy":conf_entropy}
-f1 = pd.DataFrame(data,columns = ["total_outputs","D1_entropy","D2_MI","conf_entropy"])     
-f1.to_excel(outpath + 'total_outputs.xls',sheet_name='data',index=None)         
diff --git a/scripts/ParentAnalysis/output_analysis.xlsx b/scripts/ParentAnalysis/output_analysis.xlsx
new file mode 100644
index 0000000..89efcba
Binary files /dev/null and b/scripts/ParentAnalysis/output_analysis.xlsx differ
diff --git a/scripts/ParentAnalysis/parameters-xin b/scripts/ParentAnalysis/parameters-xin
index 190d272..a794452 100644
--- a/scripts/ParentAnalysis/parameters-xin
+++ b/scripts/ParentAnalysis/parameters-xin
@@ -1,7 +1,7 @@
 #!/bin/bash
 
 # Specify the GROMACS .xtc and .top input files relative to the top directory
-TRJ="test_system/2.90_2.84_bondlength.xtc"
+TRJ="test_system/2.768_2.636_bondlength.xtc"
 TOP="test_system/dimerization-low-hp-C2-opt.top"
 
 #Optional: Specify the index file and the group names for which (leave blank if not wanted)
diff --git a/scripts/ParentAnalysis/xyz2xtc.py b/scripts/ParentAnalysis/xyz2xtc.py
deleted file mode 100644
index fa3340e..0000000
--- a/scripts/ParentAnalysis/xyz2xtc.py
+++ /dev/null
@@ -1,15 +0,0 @@
-#xyz2xtc
-from __future__ import print_function
-import mdtraj as md
-#import matplotlib.pyplot as plt
-#plt.switch_backend('agg')
-#from matplotlib.colors import colorConverter
-#from sklearn.decomposition import PCA
-#from itertools import combinations
-#from msmbuilder.cluster import MiniBatchKMedoids
-import numpy as np
-traj_path = '../TrajectoriesPreparation/Subsection/TDD_r2p_1_Subsection/'
-top_path = ''
-path = './'
-traj_origin = md.load(traj_path + '2.84_2.73_bondlength.xyz', top = top_path +'./dimerization-low-hp-C2-opt.pdb') 
-traj_origin[0:10000:1].save_xtc(path + '2.84_2.73_bondlength.xtc')
diff --git a/scripts/ParentAnalysis/xyz2xtc_QZ.py b/scripts/ParentAnalysis/xyz2xtc_QZ.py
new file mode 100644
index 0000000..2004be2
--- /dev/null
+++ b/scripts/ParentAnalysis/xyz2xtc_QZ.py
@@ -0,0 +1,28 @@
+#!/usr/bin/env python
+# coding: utf-8
+
+# In[2]:
+
+
+#xyz2xtc
+from __future__ import print_function
+import mdtraj as md
+#import matplotlib.pyplot as plt
+#plt.switch_backend('agg')
+#from matplotlib.colors import colorConverter
+#from sklearn.decomposition import PCA
+#from itertools import combinations
+#from msmbuilder.cluster import MiniBatchKMedoids
+import numpy as np
+traj_path = '../TrajectoriesPreparation/Subsection/TDD_r2pA_Subsection/'
+top_path = ''
+outpath = './'
+traj_origin = md.load(traj_path + '2.768_2.636_bondlength.xyz', top = top_path +'./dimerization-low-hp-C2-opt.pdb') 
+traj_origin[0:10000:1].save_xtc(outpath + '2.768_2.636_bondlength.xtc')
+
+
+# In[ ]:
+
+
+
+
diff --git a/scripts/TopPreparation/dimerization-low-hp-C2-opt.frcmod b/scripts/TopPreparation/dimerization-low-hp-C2-opt.frcmod
new file mode 100644
index 0000000..c60366e
--- /dev/null
+++ b/scripts/TopPreparation/dimerization-low-hp-C2-opt.frcmod
@@ -0,0 +1,15 @@
+Remark line goes here
+MASS
+
+BOND
+
+ANGLE
+
+DIHE
+
+IMPROPER
+
+NONBON
+
+
+
diff --git a/scripts/TopPreparation/dimerization-low-hp-C2-opt.gjf b/scripts/TopPreparation/dimerization-low-hp-C2-opt.gjf
new file mode 100644
index 0000000..80ac42f
--- /dev/null
+++ b/scripts/TopPreparation/dimerization-low-hp-C2-opt.gjf
@@ -0,0 +1,30 @@
+%nprocshared=8
+%mem=6GB
+#p freq=hpmodes b3lyp/6-31g(d) g09def
+
+Int
+
+0 1
+ C                 -0.49104523   -1.88782400   -0.79971003
+ H                 -1.46415007   -1.70591987   -1.26606332
+ H                 -0.11440829   -2.84485010   -1.20032385
+ C                  1.36380971   -0.75884826    0.11186640
+ H                  2.34228177   -0.30175542    0.18958064
+ C                  0.55680603   -0.80783521   -1.05296582
+ H                  0.99977632   -0.70956136   -2.04217071
+ C                  0.66565830   -1.40084505    1.17297026
+ H                  0.98709901   -1.40039403    2.21011235
+ C                 -0.50129566   -1.94287188    0.70449097
+ H                 -1.23837392   -2.48169271    1.28937081
+ C                 -1.36380971    0.75884826    0.11186640
+ C                 -0.55680603    0.80783521   -1.05296582
+ C                  0.50129566    1.94287188    0.70449097
+ H                 -2.34228177    0.30175542    0.18958064
+ H                 -0.99977632    0.70956136   -2.04217071
+ H                  1.23837392    2.48169271    1.28937081
+ C                 -0.66565830    1.40084505    1.17297026
+ H                 -0.98709901    1.40039403    2.21011235
+ C                  0.49104523    1.88782400   -0.79971003
+ H                  1.46415007    1.70591987   -1.26606332
+ H                  0.11440829    2.84485010   -1.20032385
+
diff --git a/scripts/TopPreparation/dimerization-low-hp-C2-opt.gro b/scripts/TopPreparation/dimerization-low-hp-C2-opt.gro
new file mode 100644
index 0000000..16682c3
--- /dev/null
+++ b/scripts/TopPreparation/dimerization-low-hp-C2-opt.gro
@@ -0,0 +1,25 @@
+242_GMX.gro created by acpype (Rev: 0) on Thu Jun  4 09:18:35 2020
+ 22
+    1  242    C    1  -0.000   0.195  -0.080
+    1  242    H    2   0.099   0.202  -0.127
+    1  242    H    3  -0.061   0.278  -0.120
+    1  242    C    4  -0.151   0.039   0.011
+    1  242    H    5  -0.234  -0.030   0.019
+    1  242    C    6  -0.074   0.064  -0.105
+    1  242    H    7  -0.115   0.043  -0.204
+    1  242    C    8  -0.099   0.119   0.117
+    1  242    H    9  -0.130   0.111   0.221
+    1  242    C   10   0.000   0.200   0.070
+    1  242    H   11   0.058   0.271   0.129
+    1  242    C   12   0.151  -0.039   0.011
+    1  242    C   13   0.074  -0.064  -0.105
+    1  242    C   14  -0.000  -0.200   0.070
+    1  242    H   15   0.234   0.030   0.019
+    1  242    H   16   0.115  -0.043  -0.204
+    1  242    H   17  -0.058  -0.271   0.129
+    1  242    C   18   0.099  -0.119   0.117
+    1  242    H   19   0.130  -0.111   0.221
+    1  242    C   20   0.000  -0.195  -0.080
+    1  242    H   21  -0.099  -0.202  -0.127
+    1  242    H   22   0.061  -0.278  -0.120
+    0.46806     0.55612     0.42522
diff --git a/scripts/TopPreparation/dimerization-low-hp-C2-opt.inpcrd b/scripts/TopPreparation/dimerization-low-hp-C2-opt.inpcrd
new file mode 100644
index 0000000..35c90b5
--- /dev/null
+++ b/scripts/TopPreparation/dimerization-low-hp-C2-opt.inpcrd
@@ -0,0 +1,13 @@
+-388.171242
+    22
+  -0.0001000   1.9488000  -0.8013000   0.9861000   2.0175000  -1.2706000
+  -0.6064000   2.7806000  -1.1997000  -1.5083000   0.3879000   0.1144000
+  -2.3403000  -0.3004000   0.1936000  -0.7421000   0.6389000  -1.0529000
+  -1.1492000   0.4328000  -2.0410000  -0.9933000   1.1861000   1.1734000
+  -1.3022000   1.1053000   2.2112000   0.0001000   2.0032000   0.7030000
+   0.5790000   2.7100000   1.2869000   1.5083000  -0.3879000   0.1144000
+   0.7421000  -0.6389000  -1.0529000  -0.0001000  -2.0032000   0.7030000
+   2.3403000   0.3004000   0.1936000   1.1492000  -0.4328000  -2.0410000
+  -0.5790000  -2.7100000   1.2869000   0.9933000  -1.1861000   1.1734000
+   1.3022000  -1.1053000   2.2112000   0.0001000  -1.9488000  -0.8013000
+  -0.9861000  -2.0175000  -1.2706000   0.6064000  -2.7806000  -1.1997000
diff --git a/scripts/TopPreparation/dimerization-low-hp-C2-opt.mol2 b/scripts/TopPreparation/dimerization-low-hp-C2-opt.mol2
new file mode 100644
index 0000000..a988aee
--- /dev/null
+++ b/scripts/TopPreparation/dimerization-low-hp-C2-opt.mol2
@@ -0,0 +1,53 @@
+@<TRIPOS>MOLECULE
+-388.171242 xinge    runpoint 1  runisomer  10
+ 22 23 0 0 0
+SMALL
+GASTEIGER
+
+@<TRIPOS>ATOM
+      1 C          -0.0001    1.9488   -0.8013 c3      1  UNL1       -0.0311
+      2 H           0.9861    2.0175   -1.2706 hc      1  UNL1        0.0310
+      3 H          -0.6064    2.7806   -1.1997 hc      1  UNL1        0.0310
+      4 C          -1.5083    0.3879    0.1144 c3      1  UNL1       -0.0130
+      5 H          -2.3403   -0.3004    0.1936 hc      1  UNL1        0.0352
+      6 C          -0.7421    0.6389   -1.0529 c3      1  UNL1       -0.0271
+      7 H          -1.1492    0.4328   -2.0410 hc      1  UNL1        0.0312
+      8 C          -0.9933    1.1861    1.1734 c2      1  UNL1       -0.0840
+      9 H          -1.3022    1.1053    2.2112 hc      1  UNL1        0.0572
+     10 C           0.0001    2.0032    0.7030 c2      1  UNL1       -0.0874
+     11 H           0.5790    2.7100    1.2869 hc      1  UNL1        0.0569
+     12 C           1.5083   -0.3879    0.1144 c3      1  UNL1       -0.0130
+     13 C           0.7421   -0.6389   -1.0529 c3      1  UNL1       -0.0271
+     14 C          -0.0001   -2.0032    0.7030 c2      1  UNL1       -0.0874
+     15 H           2.3403    0.3004    0.1936 hc      1  UNL1        0.0352
+     16 H           1.1492   -0.4328   -2.0410 hc      1  UNL1        0.0312
+     17 H          -0.5790   -2.7100    1.2869 hc      1  UNL1        0.0569
+     18 C           0.9933   -1.1861    1.1734 c2      1  UNL1       -0.0840
+     19 H           1.3022   -1.1053    2.2112 hc      1  UNL1        0.0572
+     20 C           0.0001   -1.9488   -0.8013 c3      1  UNL1       -0.0311
+     21 H          -0.9861   -2.0175   -1.2706 hc      1  UNL1        0.0310
+     22 H           0.6064   -2.7806   -1.1997 hc      1  UNL1        0.0310
+@<TRIPOS>BOND
+     1     7     6    1
+     2    16    13    1
+     3     2     1    1
+     4    21    20    1
+     5     3     1    1
+     6    22    20    1
+     7     6    13    1
+     8     6     1    1
+     9     6     4    1
+    10    13    20    1
+    11    13    12    1
+    12     1    10    1
+    13    20    14    1
+    14     4     5    1
+    15     4     8    1
+    16    12    15    1
+    17    12    18    1
+    18    10     8    2
+    19    10    11    1
+    20    14    18    2
+    21    14    17    1
+    22     8     9    1
+    23    18    19    1
diff --git a/scripts/TrajectoriesPreparation/Subsection/TDD_r2p_1_Subsection/dimerization-low-hp-C2-opt.pdb b/scripts/TopPreparation/dimerization-low-hp-C2-opt.pdb
similarity index 100%
rename from scripts/TrajectoriesPreparation/Subsection/TDD_r2p_1_Subsection/dimerization-low-hp-C2-opt.pdb
rename to scripts/TopPreparation/dimerization-low-hp-C2-opt.pdb
diff --git a/scripts/TopPreparation/dimerization-low-hp-C2-opt.prmtop b/scripts/TopPreparation/dimerization-low-hp-C2-opt.prmtop
new file mode 100644
index 0000000..6034c9d
--- /dev/null
+++ b/scripts/TopPreparation/dimerization-low-hp-C2-opt.prmtop
@@ -0,0 +1,249 @@
+%VERSION  VERSION_STAMP = V0001.000  DATE = 06/04/20  09:16:25                  
+%FLAG TITLE                                                                     
+%FORMAT(20a4)                                                                   
+-388.171242                                                                     
+%FLAG POINTERS                                                                  
+%FORMAT(10I8)                                                                   
+      22       3      12      11      28      14      65      28       0       0
+     124       1      11      14      28       5       8      12       3       0
+       0       0       0       0       0       0       0       0      22       0
+       0
+%FLAG ATOM_NAME                                                                 
+%FORMAT(20a4)                                                                   
+C   H   H   C   H   C   H   C   H   C   H   C   C   C   H   H   H   C   H   C   
+H   H   
+%FLAG CHARGE                                                                    
+%FORMAT(5E16.8)                                                                 
+ -5.66713530E-01  5.64891300E-01  5.64891300E-01 -2.36889900E-01  6.41424960E-01
+ -4.93824330E-01  5.68535760E-01 -1.53067320E+00  1.04231556E+00 -1.59262902E+00
+  1.03684887E+00 -2.36889900E-01 -4.93824330E-01 -1.59262902E+00  6.41424960E-01
+  5.68535760E-01  1.03684887E+00 -1.53067320E+00  1.04231556E+00 -5.66713530E-01
+  5.64891300E-01  5.64891300E-01
+%FLAG ATOMIC_NUMBER                                                             
+%FORMAT(10I8)                                                                   
+       6       1       1       6       1       6       1       6       1       6
+       1       6       6       6       1       1       1       6       1       6
+       1       1
+%FLAG MASS                                                                      
+%FORMAT(5E16.8)                                                                 
+  1.20100000E+01  1.00800000E+00  1.00800000E+00  1.20100000E+01  1.00800000E+00
+  1.20100000E+01  1.00800000E+00  1.20100000E+01  1.00800000E+00  1.20100000E+01
+  1.00800000E+00  1.20100000E+01  1.20100000E+01  1.20100000E+01  1.00800000E+00
+  1.00800000E+00  1.00800000E+00  1.20100000E+01  1.00800000E+00  1.20100000E+01
+  1.00800000E+00  1.00800000E+00
+%FLAG ATOM_TYPE_INDEX                                                           
+%FORMAT(10I8)                                                                   
+       1       2       2       1       2       1       2       3       2       3
+       2       1       1       3       2       2       2       3       2       1
+       2       2
+%FLAG NUMBER_EXCLUDED_ATOMS                                                     
+%FORMAT(10I8)                                                                   
+      14       8       7      11       6      14       6       4       2       2
+       1      10       9       8       4       4       5       4       1       2
+       1       1
+%FLAG NONBONDED_PARM_INDEX                                                      
+%FORMAT(10I8)                                                                   
+       1       2       4       2       3       5       4       5       6
+%FLAG RESIDUE_LABEL                                                             
+%FORMAT(20a4)                                                                   
+242 
+%FLAG RESIDUE_POINTER                                                           
+%FORMAT(10I8)                                                                   
+       1
+%FLAG BOND_FORCE_CONSTANT                                                       
+%FORMAT(5E16.8)                                                                 
+  3.30600000E+02  3.00900000E+02  3.26800000E+02  5.69400000E+02  3.44300000E+02
+%FLAG BOND_EQUIL_VALUE                                                          
+%FORMAT(5E16.8)                                                                 
+  1.09690000E+00  1.53750000E+00  1.50950000E+00  1.33430000E+00  1.08700000E+00
+%FLAG ANGLE_FORCE_CONSTANT                                                      
+%FORMAT(5E16.8)                                                                 
+  4.63000000E+01  6.29000000E+01  6.41000000E+01  4.51000000E+01  3.94000000E+01
+  4.70000000E+01  6.34000000E+01  5.00000000E+01
+%FLAG ANGLE_EQUIL_VALUE                                                         
+%FORMAT(5E16.8)                                                                 
+  1.91637234E+00  1.94621748E+00  2.15775148E+00  2.09439600E+00  1.87762601E+00
+  1.92614619E+00  1.94709015E+00  2.08916001E+00
+%FLAG DIHEDRAL_FORCE_CONSTANT                                                   
+%FORMAT(5E16.8)                                                                 
+  1.60000000E-01  2.00000000E-01  2.50000000E-01  1.80000000E-01  1.55555556E-01
+  1.90000000E+00  6.65000000E+00  1.50000000E-01  1.15000000E+00  0.00000000E+00
+  3.80000000E-01  1.10000000E+00
+%FLAG DIHEDRAL_PERIODICITY                                                      
+%FORMAT(5E16.8)                                                                 
+  3.00000000E+00  1.00000000E+00  2.00000000E+00  3.00000000E+00  3.00000000E+00
+  1.00000000E+00  2.00000000E+00  3.00000000E+00  1.00000000E+00  2.00000000E+00
+  3.00000000E+00  2.00000000E+00
+%FLAG DIHEDRAL_PHASE                                                            
+%FORMAT(5E16.8)                                                                 
+  0.00000000E+00  3.14159400E+00  3.14159400E+00  0.00000000E+00  0.00000000E+00
+  3.14159400E+00  3.14159400E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  3.14159400E+00  3.14159400E+00
+%FLAG SCEE_SCALE_FACTOR                                                         
+%FORMAT(5E16.8)                                                                 
+  1.20000000E+00  1.20000000E+00  1.20000000E+00  1.20000000E+00  1.20000000E+00
+  1.20000000E+00  1.20000000E+00  1.20000000E+00  1.20000000E+00  1.20000000E+00
+  1.20000000E+00  0.00000000E+00
+%FLAG SCNB_SCALE_FACTOR                                                         
+%FORMAT(5E16.8)                                                                 
+  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00
+  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00
+  2.00000000E+00  0.00000000E+00
+%FLAG SOLTY                                                                     
+%FORMAT(5E16.8)                                                                 
+  0.00000000E+00  0.00000000E+00  0.00000000E+00
+%FLAG LENNARD_JONES_ACOEF                                                       
+%FORMAT(5E16.8)                                                                 
+  1.04308023E+06  9.71708117E+04  7.51607703E+03  9.24822270E+05  8.61541883E+04
+  8.19971662E+05
+%FLAG LENNARD_JONES_BCOEF                                                       
+%FORMAT(5E16.8)                                                                 
+  6.75612247E+02  1.26919150E+02  2.17257828E+01  5.99015525E+02  1.12529845E+02
+  5.31102864E+02
+%FLAG BONDS_INC_HYDROGEN                                                        
+%FORMAT(10I8)                                                                   
+       0       3       1       0       6       1       9      12       1      15
+      18       1      21      24       5      27      30       5      33      42
+       1      36      45       1      39      48       5      51      54       5
+      57      60       1      57      63       1
+%FLAG BONDS_WITHOUT_HYDROGEN                                                    
+%FORMAT(10I8)                                                                   
+       0      15       2       0      27       3       9      15       2       9
+      21       3      15      36       2      21      27       4      33      36
+       2      33      51       3      36      57       2      39      57       3
+      39      51       4
+%FLAG ANGLES_INC_HYDROGEN                                                       
+%FORMAT(10I8)                                                                   
+       0      15      18       1       0      27      30       4       3       0
+       6       5       3       0      15       1       3       0      27       6
+       6       0      15       1       6       0      27       6       9      15
+      18       1       9      21      24       4      12       9      15       1
+      12       9      21       6      15      36      45       1      18      15
+      36       1      21      27      30       8      24      21      27       8
+      33      36      45       1      33      51      54       4      36      57
+      60       1      36      57      63       1      36      33      42       1
+      39      57      60       6      39      57      63       6      39      51
+      54       8      42      33      51       6      45      36      57       1
+      48      39      57       4      48      39      51       8      60      57
+      63       5
+%FLAG ANGLES_WITHOUT_HYDROGEN                                                   
+%FORMAT(10I8)                                                                   
+       0      15      36       2       0      15       9       2       0      27
+      21       3       9      15      36       2       9      21      27       3
+      15      36      57       2      15      36      33       2      15       0
+      27       7      15       9      21       7      33      36      57       2
+      33      51      39       3      36      57      39       7      36      33
+      51       7      51      39      57       3
+%FLAG DIHEDRALS_INC_HYDROGEN                                                    
+%FORMAT(10I8)                                                                   
+       0      15      36      45       1       0      15       9      12       1
+       0      27      21      24       7       3       0      15      18       8
+       3       0      15      36       1       3       0      15       9       1
+       3       0      27      21       9       3       0     -27      21      10
+       3       0     -27      21      11       3       0      27      30      10
+       6       0      15      18       8       6       0      15      36       1
+       6       0      15       9       1       6       0      27      21       9
+       6       0     -27      21      10       6       0     -27      21      11
+       6       0      27      30      10       9      15      36      45       1
+       9      21      27      30       7      12       9      15      18       8
+      12       9      15      36       1      12       9      21      27       9
+      12       9     -21      27      10      12       9     -21      27      11
+      12       9      21      24      10      15      36      57      60       1
+      15      36      57      63       1      15      36      33      42       1
+      15       0      27      30      10      15       9      21      24      10
+      18      15      36      45       8      18      15      36      57       1
+      18      15      36      33       1      27       0      15      18       5
+      18      15       9      21       5      24      21      27      30       7
+      33      36      57      60       1      33      36      57      63       1
+      33      51      39      48       7      36      57      39      48      10
+      36      33      51      54      10      39      57      36      45       5
+      39      51      33      42       9      39      51     -33      42      10
+      39      51     -33      42      11      42      33      36      45       8
+      42      33      36      57       1      42      33      51      54      10
+      45      36      57      60       8      45      36      57      63       8
+      45      36      33      51       5      48      39      57      60      10
+      48      39      57      63      10      48      39      51      54       7
+      51      39      57      60       9      51      39     -57      60      10
+      51      39     -57      60      11      51      39      57      63       9
+      51      39     -57      63      10      51      39     -57      63      11
+      54      51      39      57       7      27       9     -21     -24      12
+      21       0     -27     -30      12      51      57     -39     -48      12
+      39      33     -51     -54      12
+%FLAG DIHEDRALS_WITHOUT_HYDROGEN                                                
+%FORMAT(10I8)                                                                   
+       0      15      36      57       2       0      15     -36      57       3
+       0      15     -36      57       4       0      15      36      33       2
+       0      15     -36      33       3       0      15     -36      33       4
+       0      15      -9      21       5       0      27     -21       9       6
+       0      27     -21       9       7       9      15      36      57       2
+       9      15     -36      57       3       9      15     -36      57       4
+       9      15      36      33       2       9      15     -36      33       3
+       9      15     -36      33       4      27       0     -15       9       5
+      15      36      57      39       5      15      36      33      51       5
+      15       0     -27      21      10      15       9     -21      27      10
+      21       9      15      36       5      27       0      15      36       5
+      33      36     -57      39       5      33      51     -39      57       6
+      33      51     -39      57       7      36      57     -39      51      10
+      36      33     -51      39      10      51      33     -36      57       5
+%FLAG EXCLUDED_ATOMS_LIST                                                       
+%FORMAT(10I8)                                                                   
+       2       3       4       5       6       7       8       9      10      11
+      12      13      16      20       3       4       6       7       8      10
+      11      13       4       6       7       8      10      11      13       5
+       6       7       8       9      10      11      12      13      16      20
+       6       7       8       9      10      13       7       8       9      10
+      11      12      13      14      15      16      18      20      21      22
+       8      10      12      13      16      20       9      10      11      13
+      10      11      11      13       0      13      14      15      16      17
+      18      19      20      21      22      14      15      16      17      18
+      19      20      21      22      15      16      17      18      19      20
+      21      22      16      18      19      20      18      20      21      22
+      18      19      20      21      22      19      20      21      22      20
+      21      22      22       0
+%FLAG HBOND_ACOEF                                                               
+%FORMAT(5E16.8)                                                                 
+
+%FLAG HBOND_BCOEF                                                               
+%FORMAT(5E16.8)                                                                 
+
+%FLAG HBCUT                                                                     
+%FORMAT(5E16.8)                                                                 
+
+%FLAG AMBER_ATOM_TYPE                                                           
+%FORMAT(20a4)                                                                   
+c3  hc  hc  c3  hc  c3  hc  c2  hc  c2  hc  c3  c3  c2  hc  hc  hc  c2  hc  c3  
+hc  hc  
+%FLAG TREE_CHAIN_CLASSIFICATION                                                 
+%FORMAT(20a4)                                                                   
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA 
+%FLAG JOIN_ARRAY                                                                
+%FORMAT(10I8)                                                                   
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0
+%FLAG IROTAT                                                                    
+%FORMAT(10I8)                                                                   
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0
+%FLAG RADIUS_SET                                                                
+%FORMAT(1a80)                                                                   
+modified Bondi radii (mbondi)                                                   
+%FLAG RADII                                                                     
+%FORMAT(5E16.8)                                                                 
+  1.70000000E+00  1.30000000E+00  1.30000000E+00  1.70000000E+00  1.30000000E+00
+  1.70000000E+00  1.30000000E+00  1.70000000E+00  1.30000000E+00  1.70000000E+00
+  1.30000000E+00  1.70000000E+00  1.70000000E+00  1.70000000E+00  1.30000000E+00
+  1.30000000E+00  1.30000000E+00  1.70000000E+00  1.30000000E+00  1.70000000E+00
+  1.30000000E+00  1.30000000E+00
+%FLAG SCREEN                                                                    
+%FORMAT(5E16.8)                                                                 
+  7.20000000E-01  8.50000000E-01  8.50000000E-01  7.20000000E-01  8.50000000E-01
+  7.20000000E-01  8.50000000E-01  7.20000000E-01  8.50000000E-01  7.20000000E-01
+  8.50000000E-01  7.20000000E-01  7.20000000E-01  7.20000000E-01  8.50000000E-01
+  8.50000000E-01  8.50000000E-01  7.20000000E-01  8.50000000E-01  7.20000000E-01
+  8.50000000E-01  8.50000000E-01
+%FLAG IPOL                                                                      
+%FORMAT(1I8)                                                                    
+       0
diff --git a/scripts/TopPreparation/dimerization-low-hp-C2-opt.top b/scripts/TopPreparation/dimerization-low-hp-C2-opt.top
new file mode 100644
index 0000000..8c2f430
--- /dev/null
+++ b/scripts/TopPreparation/dimerization-low-hp-C2-opt.top
@@ -0,0 +1,257 @@
+; 242_GMX.top created by acpype (Rev: 0) on Thu Jun  4 09:18:35 2020
+
+[ defaults ]
+; nbfunc        comb-rule       gen-pairs       fudgeLJ fudgeQQ
+1               2               yes             0.5     0.8333
+
+[ atomtypes ]
+;name   bond_type     mass     charge   ptype   sigma         epsilon       Amb
+ c3       c3          0.00000  0.00000   A     3.39967e-01   4.57730e-01 ; 1.91  0.1094
+ hc       hc          0.00000  0.00000   A     2.64953e-01   6.56888e-02 ; 1.49  0.0157
+ c2       c2          0.00000  0.00000   A     3.39967e-01   3.59824e-01 ; 1.91  0.0860
+
+[ moleculetype ]
+;name            nrexcl
+ 242              3
+
+[ atoms ]
+;   nr  type  resi  res  atom  cgnr     charge      mass       ; qtot   bond_type
+     1   c3     1   242     C    1    -0.031100     12.01000 ; qtot -0.031
+     2   hc     1   242     H    2     0.031000      1.00800 ; qtot -0.000
+     3   hc     1   242     H    3     0.031000      1.00800 ; qtot 0.031
+     4   c3     1   242     C    4    -0.013000     12.01000 ; qtot 0.018
+     5   hc     1   242     H    5     0.035200      1.00800 ; qtot 0.053
+     6   c3     1   242     C    6    -0.027100     12.01000 ; qtot 0.026
+     7   hc     1   242     H    7     0.031200      1.00800 ; qtot 0.057
+     8   c2     1   242     C    8    -0.084000     12.01000 ; qtot -0.027
+     9   hc     1   242     H    9     0.057200      1.00800 ; qtot 0.030
+    10   c2     1   242     C   10    -0.087300     12.01000 ; qtot -0.057
+    11   hc     1   242     H   11     0.056900      1.00800 ; qtot 0.000
+    12   c3     1   242     C   12    -0.013000     12.01000 ; qtot -0.013
+    13   c3     1   242     C   13    -0.027100     12.01000 ; qtot -0.040
+    14   c2     1   242     C   14    -0.087300     12.01000 ; qtot -0.127
+    15   hc     1   242     H   15     0.035200      1.00800 ; qtot -0.092
+    16   hc     1   242     H   16     0.031200      1.00800 ; qtot -0.061
+    17   hc     1   242     H   17     0.056900      1.00800 ; qtot -0.004
+    18   c2     1   242     C   18    -0.084000     12.01000 ; qtot -0.088
+    19   hc     1   242     H   19     0.057200      1.00800 ; qtot -0.031
+    20   c3     1   242     C   20    -0.031100     12.01000 ; qtot -0.062
+    21   hc     1   242     H   21     0.031000      1.00800 ; qtot -0.031
+    22   hc     1   242     H   22     0.031000      1.00800 ; qtot 0.000
+
+[ bonds ]
+;   ai     aj funct   r             k
+     1      2   1    1.0969e-01    2.7665e+05 ;      C - H     
+     1      3   1    1.0969e-01    2.7665e+05 ;      C - H     
+     1      6   1    1.5375e-01    2.5179e+05 ;      C - C     
+     1     10   1    1.5095e-01    2.7347e+05 ;      C - C     
+     4      5   1    1.0969e-01    2.7665e+05 ;      C - H     
+     4      6   1    1.5375e-01    2.5179e+05 ;      C - C     
+     4      8   1    1.5095e-01    2.7347e+05 ;      C - C     
+     6      7   1    1.0969e-01    2.7665e+05 ;      C - H     
+     6     13   1    1.5375e-01    2.5179e+05 ;      C - C     
+     8      9   1    1.0870e-01    2.8811e+05 ;      C - H     
+     8     10   1    1.3343e-01    4.7647e+05 ;      C - C     
+    10     11   1    1.0870e-01    2.8811e+05 ;      C - H     
+    12     13   1    1.5375e-01    2.5179e+05 ;      C - C     
+    12     15   1    1.0969e-01    2.7665e+05 ;      C - H     
+    12     18   1    1.5095e-01    2.7347e+05 ;      C - C     
+    13     16   1    1.0969e-01    2.7665e+05 ;      C - H     
+    13     20   1    1.5375e-01    2.5179e+05 ;      C - C     
+    14     17   1    1.0870e-01    2.8811e+05 ;      C - H     
+    14     18   1    1.3343e-01    4.7647e+05 ;      C - C     
+    14     20   1    1.5095e-01    2.7347e+05 ;      C - C     
+    18     19   1    1.0870e-01    2.8811e+05 ;      C - H     
+    20     21   1    1.0969e-01    2.7665e+05 ;      C - H     
+    20     22   1    1.0969e-01    2.7665e+05 ;      C - H     
+
+[ pairs ]
+;   ai     aj    funct
+     1      5      1 ;      C - H     
+     1      9      1 ;      C - H     
+     1     12      1 ;      C - C     
+     1     16      1 ;      C - H     
+     1     20      1 ;      C - C     
+     2      4      1 ;      H - C     
+     2      7      1 ;      H - H     
+     2      8      1 ;      H - C     
+     2     11      1 ;      H - H     
+     2     13      1 ;      H - C     
+     3      4      1 ;      H - C     
+     3      7      1 ;      H - H     
+     3      8      1 ;      H - C     
+     3     11      1 ;      H - H     
+     3     13      1 ;      H - C     
+     4     11      1 ;      C - H     
+     4     12      1 ;      C - C     
+     4     16      1 ;      C - H     
+     4     20      1 ;      C - C     
+     5      7      1 ;      H - H     
+     5      9      1 ;      H - H     
+     5     10      1 ;      H - C     
+     5     13      1 ;      H - C     
+     6      9      1 ;      C - H     
+     6     11      1 ;      C - H     
+     6     14      1 ;      C - C     
+     6     15      1 ;      C - H     
+     6     18      1 ;      C - C     
+     6     21      1 ;      C - H     
+     6     22      1 ;      C - H     
+     7      8      1 ;      H - C     
+     7     12      1 ;      H - C     
+     7     16      1 ;      H - H     
+     7     20      1 ;      H - C     
+     8     13      1 ;      C - C     
+     9     11      1 ;      H - H     
+    10      7      1 ;      C - H     
+    10     13      1 ;      C - C     
+    12     17      1 ;      C - H     
+    12     21      1 ;      C - H     
+    12     22      1 ;      C - H     
+    13     17      1 ;      C - H     
+    13     19      1 ;      C - H     
+    14     15      1 ;      C - H     
+    14     16      1 ;      C - H     
+    15     16      1 ;      H - H     
+    15     19      1 ;      H - H     
+    15     20      1 ;      H - C     
+    16     18      1 ;      H - C     
+    16     21      1 ;      H - H     
+    16     22      1 ;      H - H     
+    17     19      1 ;      H - H     
+    17     21      1 ;      H - H     
+    17     22      1 ;      H - H     
+    18     21      1 ;      C - H     
+    18     22      1 ;      C - H     
+    19     20      1 ;      H - C     
+
+[ angles ]
+;   ai     aj     ak    funct   theta         cth
+     1      6      4      1    1.1151e+02    5.2635e+02 ;      C - C      - C     
+     1      6      7      1    1.0980e+02    3.8744e+02 ;      C - C      - H     
+     1      6     13      1    1.1151e+02    5.2635e+02 ;      C - C      - C     
+     1     10      8      1    1.2363e+02    5.3639e+02 ;      C - C      - C     
+     1     10     11      1    1.2000e+02    3.7740e+02 ;      C - C      - H     
+     2      1      3      1    1.0758e+02    3.2970e+02 ;      H - C      - H     
+     2      1      6      1    1.0980e+02    3.8744e+02 ;      H - C      - C     
+     2      1     10      1    1.1036e+02    3.9330e+02 ;      H - C      - C     
+     3      1      6      1    1.0980e+02    3.8744e+02 ;      H - C      - C     
+     3      1     10      1    1.1036e+02    3.9330e+02 ;      H - C      - C     
+     4      6      7      1    1.0980e+02    3.8744e+02 ;      C - C      - H     
+     4      6     13      1    1.1151e+02    5.2635e+02 ;      C - C      - C     
+     4      8      9      1    1.2000e+02    3.7740e+02 ;      C - C      - H     
+     4      8     10      1    1.2363e+02    5.3639e+02 ;      C - C      - C     
+     5      4      6      1    1.0980e+02    3.8744e+02 ;      H - C      - C     
+     5      4      8      1    1.1036e+02    3.9330e+02 ;      H - C      - C     
+     6      1     10      1    1.1156e+02    5.3053e+02 ;      C - C      - C     
+     6      4      8      1    1.1156e+02    5.3053e+02 ;      C - C      - C     
+     6     13     12      1    1.1151e+02    5.2635e+02 ;      C - C      - C     
+     6     13     16      1    1.0980e+02    3.8744e+02 ;      C - C      - H     
+     6     13     20      1    1.1151e+02    5.2635e+02 ;      C - C      - C     
+     7      6     13      1    1.0980e+02    3.8744e+02 ;      H - C      - C     
+     8     10     11      1    1.1970e+02    4.1840e+02 ;      C - C      - H     
+     9      8     10      1    1.1970e+02    4.1840e+02 ;      H - C      - C     
+    12     13     16      1    1.0980e+02    3.8744e+02 ;      C - C      - H     
+    12     13     20      1    1.1151e+02    5.2635e+02 ;      C - C      - C     
+    12     18     14      1    1.2363e+02    5.3639e+02 ;      C - C      - C     
+    12     18     19      1    1.2000e+02    3.7740e+02 ;      C - C      - H     
+    13     12     15      1    1.0980e+02    3.8744e+02 ;      C - C      - H     
+    13     12     18      1    1.1156e+02    5.3053e+02 ;      C - C      - C     
+    13     20     14      1    1.1156e+02    5.3053e+02 ;      C - C      - C     
+    13     20     21      1    1.0980e+02    3.8744e+02 ;      C - C      - H     
+    13     20     22      1    1.0980e+02    3.8744e+02 ;      C - C      - H     
+    14     18     19      1    1.1970e+02    4.1840e+02 ;      C - C      - H     
+    14     20     21      1    1.1036e+02    3.9330e+02 ;      C - C      - H     
+    14     20     22      1    1.1036e+02    3.9330e+02 ;      C - C      - H     
+    15     12     18      1    1.1036e+02    3.9330e+02 ;      H - C      - C     
+    16     13     20      1    1.0980e+02    3.8744e+02 ;      H - C      - C     
+    17     14     18      1    1.1970e+02    4.1840e+02 ;      H - C      - C     
+    17     14     20      1    1.2000e+02    3.7740e+02 ;      H - C      - C     
+    18     14     20      1    1.2363e+02    5.3639e+02 ;      C - C      - C     
+    21     20     22      1    1.0758e+02    3.2970e+02 ;      H - C      - H     
+
+[ dihedrals ] ; propers
+; treated as RBs in GROMACS to use combine multiple AMBER torsions per quartet
+;    i      j      k      l   func    C0         C1         C2         C3         C4         C5
+     1      6      4      5      3    0.66944    2.00832    0.00000   -2.67776    0.00000    0.00000 ;      C-     C-     C-     H
+     1      6      4      8      3    0.65084    1.95253    0.00000   -2.60338    0.00000    0.00000 ;      C-     C-     C-     C
+     1      6     13     12      3    3.68192    3.09616   -2.09200   -3.01248    0.00000    0.00000 ;      C-     C-     C-     C
+     1      6     13     16      3    0.66944    2.00832    0.00000   -2.67776    0.00000    0.00000 ;      C-     C-     C-     H
+     1      6     13     20      3    3.68192    3.09616   -2.09200   -3.01248    0.00000    0.00000 ;      C-     C-     C-     C
+     1     10      8      4      3   63.59680    7.94960  -55.64720    0.00000    0.00000    0.00000 ;      C-     C-     C-     C
+     1     10      8      9      3   55.64720    0.00000  -55.64720    0.00000    0.00000    0.00000 ;      C-     C-     C-     H
+     2      1      6      4      3    0.66944    2.00832    0.00000   -2.67776    0.00000    0.00000 ;      H-     C-     C-     C
+     2      1      6      7      3    0.62760    1.88280    0.00000   -2.51040    0.00000    0.00000 ;      H-     C-     C-     H
+     2      1      6     13      3    0.66944    2.00832    0.00000   -2.67776    0.00000    0.00000 ;      H-     C-     C-     C
+     2      1     10      8      3    6.40152   -9.58136    0.00000    6.35968    0.00000    0.00000 ;      H-     C-     C-     C
+     2      1     10     11      3    0.00000    0.00000    0.00000    0.00000    0.00000    0.00000 ;      H-     C-     C-     H
+     3      1      6      4      3    0.66944    2.00832    0.00000   -2.67776    0.00000    0.00000 ;      H-     C-     C-     C
+     3      1      6      7      3    0.62760    1.88280    0.00000   -2.51040    0.00000    0.00000 ;      H-     C-     C-     H
+     3      1      6     13      3    0.66944    2.00832    0.00000   -2.67776    0.00000    0.00000 ;      H-     C-     C-     C
+     3      1     10      8      3    6.40152   -9.58136    0.00000    6.35968    0.00000    0.00000 ;      H-     C-     C-     C
+     3      1     10     11      3    0.00000    0.00000    0.00000    0.00000    0.00000    0.00000 ;      H-     C-     C-     H
+     4      6     13     12      3    3.68192    3.09616   -2.09200   -3.01248    0.00000    0.00000 ;      C-     C-     C-     C
+     4      6     13     16      3    0.66944    2.00832    0.00000   -2.67776    0.00000    0.00000 ;      C-     C-     C-     H
+     4      6     13     20      3    3.68192    3.09616   -2.09200   -3.01248    0.00000    0.00000 ;      C-     C-     C-     C
+     4      8     10     11      3   55.64720    0.00000  -55.64720    0.00000    0.00000    0.00000 ;      C-     C-     C-     H
+     5      4      6      7      3    0.62760    1.88280    0.00000   -2.51040    0.00000    0.00000 ;      H-     C-     C-     H
+     5      4      6     13      3    0.66944    2.00832    0.00000   -2.67776    0.00000    0.00000 ;      H-     C-     C-     C
+     5      4      8      9      3    0.00000    0.00000    0.00000    0.00000    0.00000    0.00000 ;      H-     C-     C-     H
+     5      4      8     10      3    6.40152   -9.58136    0.00000    6.35968    0.00000    0.00000 ;      H-     C-     C-     C
+     6      1     10      8      3    0.00000    0.00000    0.00000    0.00000    0.00000    0.00000 ;      C-     C-     C-     C
+     6      1     10     11      3    0.00000    0.00000    0.00000    0.00000    0.00000    0.00000 ;      C-     C-     C-     H
+     6      4      8      9      3    0.00000    0.00000    0.00000    0.00000    0.00000    0.00000 ;      C-     C-     C-     H
+     6      4      8     10      3    0.00000    0.00000    0.00000    0.00000    0.00000    0.00000 ;      C-     C-     C-     C
+     6     13     12     15      3    0.66944    2.00832    0.00000   -2.67776    0.00000    0.00000 ;      C-     C-     C-     H
+     6     13     12     18      3    0.65084    1.95253    0.00000   -2.60338    0.00000    0.00000 ;      C-     C-     C-     C
+     6     13     20     14      3    0.65084    1.95253    0.00000   -2.60338    0.00000    0.00000 ;      C-     C-     C-     C
+     6     13     20     21      3    0.66944    2.00832    0.00000   -2.67776    0.00000    0.00000 ;      C-     C-     C-     H
+     6     13     20     22      3    0.66944    2.00832    0.00000   -2.67776    0.00000    0.00000 ;      C-     C-     C-     H
+     7      6      4      8      3    0.65084    1.95253    0.00000   -2.60338    0.00000    0.00000 ;      H-     C-     C-     C
+     7      6     13     12      3    0.66944    2.00832    0.00000   -2.67776    0.00000    0.00000 ;      H-     C-     C-     C
+     7      6     13     16      3    0.62760    1.88280    0.00000   -2.51040    0.00000    0.00000 ;      H-     C-     C-     H
+     7      6     13     20      3    0.66944    2.00832    0.00000   -2.67776    0.00000    0.00000 ;      H-     C-     C-     C
+     8      4      6     13      3    0.65084    1.95253    0.00000   -2.60338    0.00000    0.00000 ;      C-     C-     C-     C
+     9      8     10     11      3   55.64720    0.00000  -55.64720    0.00000    0.00000    0.00000 ;      H-     C-     C-     H
+    10      1      6      4      3    0.65084    1.95253    0.00000   -2.60338    0.00000    0.00000 ;      C-     C-     C-     C
+    10      1      6      7      3    0.65084    1.95253    0.00000   -2.60338    0.00000    0.00000 ;      C-     C-     C-     H
+    10      1      6     13      3    0.65084    1.95253    0.00000   -2.60338    0.00000    0.00000 ;      C-     C-     C-     C
+    12     13     20     14      3    0.65084    1.95253    0.00000   -2.60338    0.00000    0.00000 ;      C-     C-     C-     C
+    12     13     20     21      3    0.66944    2.00832    0.00000   -2.67776    0.00000    0.00000 ;      C-     C-     C-     H
+    12     13     20     22      3    0.66944    2.00832    0.00000   -2.67776    0.00000    0.00000 ;      C-     C-     C-     H
+    12     18     14     17      3   55.64720    0.00000  -55.64720    0.00000    0.00000    0.00000 ;      C-     C-     C-     H
+    12     18     14     20      3   63.59680    7.94960  -55.64720    0.00000    0.00000    0.00000 ;      C-     C-     C-     C
+    13     12     18     14      3    0.00000    0.00000    0.00000    0.00000    0.00000    0.00000 ;      C-     C-     C-     C
+    13     12     18     19      3    0.00000    0.00000    0.00000    0.00000    0.00000    0.00000 ;      C-     C-     C-     H
+    13     20     14     17      3    0.00000    0.00000    0.00000    0.00000    0.00000    0.00000 ;      C-     C-     C-     H
+    13     20     14     18      3    0.00000    0.00000    0.00000    0.00000    0.00000    0.00000 ;      C-     C-     C-     C
+    14     18     12     15      3    6.40152   -9.58136    0.00000    6.35968    0.00000    0.00000 ;      C-     C-     C-     H
+    14     20     13     16      3    0.65084    1.95253    0.00000   -2.60338    0.00000    0.00000 ;      C-     C-     C-     H
+    15     12     13     16      3    0.62760    1.88280    0.00000   -2.51040    0.00000    0.00000 ;      H-     C-     C-     H
+    15     12     13     20      3    0.66944    2.00832    0.00000   -2.67776    0.00000    0.00000 ;      H-     C-     C-     C
+    15     12     18     19      3    0.00000    0.00000    0.00000    0.00000    0.00000    0.00000 ;      H-     C-     C-     H
+    16     13     12     18      3    0.65084    1.95253    0.00000   -2.60338    0.00000    0.00000 ;      H-     C-     C-     C
+    16     13     20     21      3    0.62760    1.88280    0.00000   -2.51040    0.00000    0.00000 ;      H-     C-     C-     H
+    16     13     20     22      3    0.62760    1.88280    0.00000   -2.51040    0.00000    0.00000 ;      H-     C-     C-     H
+    17     14     18     19      3   55.64720    0.00000  -55.64720    0.00000    0.00000    0.00000 ;      H-     C-     C-     H
+    17     14     20     21      3    0.00000    0.00000    0.00000    0.00000    0.00000    0.00000 ;      H-     C-     C-     H
+    17     14     20     22      3    0.00000    0.00000    0.00000    0.00000    0.00000    0.00000 ;      H-     C-     C-     H
+    18     12     13     20      3    0.65084    1.95253    0.00000   -2.60338    0.00000    0.00000 ;      C-     C-     C-     C
+    18     14     20     21      3    6.40152   -9.58136    0.00000    6.35968    0.00000    0.00000 ;      C-     C-     C-     H
+    18     14     20     22      3    6.40152   -9.58136    0.00000    6.35968    0.00000    0.00000 ;      C-     C-     C-     H
+    19     18     14     20      3   55.64720    0.00000  -55.64720    0.00000    0.00000    0.00000 ;      H-     C-     C-     C
+
+[ dihedrals ] ; impropers
+; treated as propers in GROMACS to use correct AMBER analytical function
+;    i      j      k      l   func   phase     kd      pn
+     8      1     10     11      1   180.00   4.60240   2 ;      C-     C-     C-     H
+    10      4      8      9      1   180.00   4.60240   2 ;      C-     C-     C-     H
+    14     12     18     19      1   180.00   4.60240   2 ;      C-     C-     C-     H
+    18     20     14     17      1   180.00   4.60240   2 ;      C-     C-     C-     H
+
+[ system ]
+ 242
+
+[ molecules ]
+; Compound        nmols
+ 242              1     
diff --git a/scripts/TrajectoriesPreparation/Processing/.ipynb_checkpoints/XYZtraj-Trajs_QZ-checkpoint.ipynb b/scripts/TrajectoriesPreparation/Processing/.ipynb_checkpoints/XYZtraj-Trajs_QZ-checkpoint.ipynb
new file mode 100644
index 0000000..c531cf0
--- /dev/null
+++ b/scripts/TrajectoriesPreparation/Processing/.ipynb_checkpoints/XYZtraj-Trajs_QZ-checkpoint.ipynb
@@ -0,0 +1,1666 @@
+{
+ "cells": [
+  {
+   "cell_type": "code",
+   "execution_count": 1,
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2021-09-02T06:30:09.561371Z",
+     "start_time": "2021-09-02T06:29:59.884754Z"
+    },
+    "scrolled": false
+   },
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Run ...\n",
+      "Available modes:\n",
+      "Mode 1:\t1 bond always forms, then 1 of 2 other bonds forms to create 2 products\n",
+      "Mode 2:\t1 of 2 possible bonds form to create 2 products\n",
+      "\n",
+      "Please choose analysis mode: 1\n",
+      "Enter indices for bond that always forms, then for the bonds corresponding to products A and B\n",
+      "Input atomic indices corresponding to N bonds, using  as delimiter. Make sure the forming bond goes first\n",
+      "6 13 4 14 10 12\n",
+      "atom  1   6\n",
+      "atom  2   13\n",
+      "atom  3   4\n",
+      "atom  4   14\n",
+      "atom  5   10\n",
+      "atom  6   12\n",
+      "Do you think the indices are reasonable?(y/n): y\n",
+      "Working\n",
+      "Run ...\n",
+      "Working on ntraj1.xyz\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj1.xyz does not have the TS geometry!\n",
+      "I cannot find the first TS and reorder is not feasible; break!\n",
+      "Working on ntraj2.xyz\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj2.xyz does not have the TS geometry!\n",
+      "I cannot find the first TS and reorder is not feasible; break!\n",
+      "Working on ntraj3.xyz\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj3.xyz does not have the TS geometry!\n",
+      "I cannot find the first TS and reorder is not feasible; break!\n",
+      "Working on ntraj4.xyz\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "The xyz file ntraj4.xyz does not have the TS geometry!\n",
+      "I cannot find the first TS and reorder is not feasible; break!\n",
+      "Working on ntraj1.xyz\n",
+      "The file ntraj1.xyz is empty.\n"
+     ]
+    },
+    {
+     "ename": "AttributeError",
+     "evalue": "'Trajectories' object has no attribute 'n_idx'",
+     "output_type": "error",
+     "traceback": [
+      "\u001b[1;31m---------------------------------------------------------------------------\u001b[0m",
+      "\u001b[1;31mAttributeError\u001b[0m                            Traceback (most recent call last)",
+      "\u001b[1;32m<ipython-input-1-67c9a7217949>\u001b[0m in \u001b[0;36m<module>\u001b[1;34m\u001b[0m\n\u001b[0;32m    329\u001b[0m         \u001b[0mprint\u001b[0m\u001b[1;33m(\u001b[0m\u001b[1;34m'Results\\nTotal number of trajectories: '\u001b[0m\u001b[1;33m+\u001b[0m\u001b[0mstr\u001b[0m\u001b[1;33m(\u001b[0m\u001b[0mtotal\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m+\u001b[0m\u001b[1;34m'\\nTotal forming product: '\u001b[0m\u001b[1;33m+\u001b[0m\u001b[0mstr\u001b[0m\u001b[1;33m(\u001b[0m\u001b[0mA\u001b[0m\u001b[1;33m+\u001b[0m\u001b[0mB\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m+\u001b[0m\u001b[1;34m'\\nA: '\u001b[0m\u001b[1;33m+\u001b[0m\u001b[0mstr\u001b[0m\u001b[1;33m(\u001b[0m\u001b[0mA\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m+\u001b[0m\u001b[1;34m' B: '\u001b[0m\u001b[1;33m+\u001b[0m\u001b[0mstr\u001b[0m\u001b[1;33m(\u001b[0m\u001b[0mB\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m+\u001b[0m\u001b[1;34m' Recrossing_R_R: '\u001b[0m\u001b[1;33m+\u001b[0m\u001b[0mstr\u001b[0m\u001b[1;33m(\u001b[0m\u001b[0mre_R\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m+\u001b[0m\u001b[1;34m' Recrossing_P_P: '\u001b[0m\u001b[1;33m+\u001b[0m\u001b[0mstr\u001b[0m\u001b[1;33m(\u001b[0m\u001b[0mre_P\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m+\u001b[0m\u001b[1;34m'\\nPercent product A: '\u001b[0m\u001b[1;33m+\u001b[0m\u001b[0mstr\u001b[0m\u001b[1;33m(\u001b[0m\u001b[0mA\u001b[0m\u001b[1;33m*\u001b[0m\u001b[1;36m100\u001b[0m\u001b[1;33m/\u001b[0m\u001b[1;33m(\u001b[0m\u001b[0mA\u001b[0m\u001b[1;33m+\u001b[0m\u001b[0mB\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m+\u001b[0m\u001b[1;34m'%\\nPercent product B: '\u001b[0m\u001b[1;33m+\u001b[0m\u001b[0mstr\u001b[0m\u001b[1;33m(\u001b[0m\u001b[0mB\u001b[0m\u001b[1;33m*\u001b[0m\u001b[1;36m100\u001b[0m\u001b[1;33m/\u001b[0m\u001b[1;33m(\u001b[0m\u001b[0mA\u001b[0m\u001b[1;33m+\u001b[0m\u001b[0mB\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m+\u001b[0m\u001b[1;34m'%\\n'\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0;32m    330\u001b[0m \u001b[1;32mif\u001b[0m \u001b[0m__name__\u001b[0m \u001b[1;33m==\u001b[0m \u001b[1;34m'__main__'\u001b[0m\u001b[1;33m:\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[1;32m--> 331\u001b[1;33m     \u001b[0mmain\u001b[0m\u001b[1;33m(\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0m",
+      "\u001b[1;32m<ipython-input-1-67c9a7217949>\u001b[0m in \u001b[0;36mmain\u001b[1;34m()\u001b[0m\n\u001b[0;32m    311\u001b[0m     \u001b[1;32mfor\u001b[0m \u001b[0mfilename\u001b[0m \u001b[1;32min\u001b[0m \u001b[0mglob\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0mglob\u001b[0m\u001b[1;33m(\u001b[0m\u001b[1;34m'./reorder/*.xyz'\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m:\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0;32m    312\u001b[0m         \u001b[0mT\u001b[0m \u001b[1;33m=\u001b[0m \u001b[0mTrajectories\u001b[0m\u001b[1;33m(\u001b[0m\u001b[0mfilename\u001b[0m\u001b[1;33m,\u001b[0m\u001b[0matom\u001b[0m\u001b[1;33m,\u001b[0m\u001b[0mmode\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[1;32m--> 313\u001b[1;33m         \u001b[0mresult\u001b[0m \u001b[1;33m=\u001b[0m \u001b[0mT\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0mClassification\u001b[0m\u001b[1;33m(\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0m\u001b[0;32m    314\u001b[0m         \u001b[0mtotal\u001b[0m \u001b[1;33m+=\u001b[0m \u001b[1;36m1\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0;32m    315\u001b[0m         \u001b[1;32mif\u001b[0m \u001b[0mresult\u001b[0m \u001b[1;33m==\u001b[0m \u001b[1;34m'A'\u001b[0m\u001b[1;33m:\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n",
+      "\u001b[1;32m<ipython-input-1-67c9a7217949>\u001b[0m in \u001b[0;36mClassification\u001b[1;34m(self)\u001b[0m\n\u001b[0;32m    220\u001b[0m             \u001b[0mprint\u001b[0m\u001b[1;33m(\u001b[0m\u001b[1;34m'The xyz file '\u001b[0m \u001b[1;33m+\u001b[0m \u001b[0mself\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0mname\u001b[0m \u001b[1;33m+\u001b[0m \u001b[1;34m' has not been successfully initiated.'\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0;32m    221\u001b[0m             \u001b[1;32mreturn\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[1;32m--> 222\u001b[1;33m         \u001b[1;32melif\u001b[0m \u001b[0mself\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0mn_idx\u001b[0m \u001b[1;33m==\u001b[0m \u001b[1;36m0\u001b[0m\u001b[1;33m:\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0m\u001b[0;32m    223\u001b[0m             \u001b[0mprint\u001b[0m\u001b[1;33m(\u001b[0m\u001b[1;34m'The xyz file '\u001b[0m \u001b[1;33m+\u001b[0m \u001b[0mself\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0mname\u001b[0m \u001b[1;33m+\u001b[0m \u001b[1;34m' has zero snapshots.'\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0;32m    224\u001b[0m             \u001b[1;32mreturn\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n",
+      "\u001b[1;31mAttributeError\u001b[0m: 'Trajectories' object has no attribute 'n_idx'"
+     ]
+    }
+   ],
+   "source": [
+    "# This script should be revised to an object-oriented program, which defines TS extraction class, trajectories classfication class, etc.\n",
+    "import numpy as np\n",
+    "import sys\n",
+    "import os\n",
+    "import glob\n",
+    "import shutil\n",
+    "import matplotlib as mpl\n",
+    "mpl.use('Agg')\n",
+    "import matplotlib.pyplot as plt\n",
+    "import matplotlib.patches as mpatches\n",
+    "from matplotlib.collections import LineCollection\n",
+    "from matplotlib.collections import PatchCollection\n",
+    "from matplotlib.colors import colorConverter\n",
+    "from matplotlib.ticker import FuncFormatter\n",
+    "from scipy import stats\n",
+    "from scipy.stats import norm\n",
+    "\n",
+    "# Modify as needed for trajectories. This should be whatever index comes after \"runpoint\" in the trajectory header\n",
+    "RUNPOINT_IDX = 3\n",
+    "\n",
+    "def mkdir():\n",
+    "    if os.path.exists('./trajTS'):\n",
+    "        shutil.rmtree('./trajTS')\n",
+    "    if os.path.exists('./reorder'):\n",
+    "        shutil.rmtree('./reorder')        \n",
+    "    if os.path.exists('./TDD'):\n",
+    "        shutil.rmtree('./TDD')        \n",
+    "    if os.path.exists('./TDD_r2pA'):\n",
+    "        shutil.rmtree('./TDD_r2pA') \n",
+    "    if os.path.exists('./TDD_r2pB'):\n",
+    "        shutil.rmtree('./TDD_r2pB')\n",
+    "    if os.path.exists('./TDD_r2r'):\n",
+    "        shutil.rmtree('./TDD_r2r')        \n",
+    "    if os.path.exists('./TDD_p2p'):\n",
+    "        shutil.rmtree('./TDD_p2p')\n",
+    "    if os.path.exists('./TDD_inter'):\n",
+    "        shutil.rmtree('./TDD_inter')\n",
+    "    os.mkdir('./trajTS')\n",
+    "    os.mkdir('./reorder')\n",
+    "    os.mkdir('./TDD')   \n",
+    "    os.mkdir('./TDD_r2pA')\n",
+    "    os.mkdir('./TDD_r2pB')\n",
+    "    os.mkdir('./TDD_r2r')\n",
+    "    os.mkdir('./TDD_p2p')\n",
+    "    os.mkdir('./TDD_inter')\n",
+    "    \n",
+    "def read_conf_file():\n",
+    "    f = open('traj.conf')\n",
+    "    lines = [a.strip() for a in f.readlines()]\n",
+    "    f.close()\n",
+    "    reset = lines[0]\n",
+    "    if not lines[1].isdigit():\n",
+    "        print('Invalid mode in conf file, must be a number')\n",
+    "        exit(1)\n",
+    "    else:\n",
+    "        mode = int(lines[1])\n",
+    "        if mode < 1 or mode > 2:\n",
+    "            print('Invalid mode in conf file, too large or too small')\n",
+    "            exit(1)\n",
+    "    atoms = []\n",
+    "    for num in lines[2].split():\n",
+    "        if not num.isdigit():\n",
+    "            print('Invalid atom index')\n",
+    "            exit(1)\n",
+    "        else:\n",
+    "            atoms.append(int(num))\n",
+    "    if (len(atoms) % 2) != 0:\n",
+    "        raise TypeError('Odd number of atomic indices have been received–this is ODD!')\n",
+    "    elif (mode == 1 and len(atoms) != 6) or (mode == 2 and len(atoms) != 4):\n",
+    "        print('Invalid number of atoms. Exiting program')\n",
+    "        exit(1)\n",
+    "    print ('Run ...')\n",
+    "    return reset, mode, atoms\n",
+    "\n",
+    "def Get_mode():\n",
+    "    print('Available modes:\\nMode 1:\\t1 bond always forms, then 1 of 2 other bonds forms to create 2 products\\nMode 2:\\t1 of 2 possible bonds form to create 2 products\\n')\n",
+    "    mode = input('Please choose analysis mode: ')\n",
+    "    if not mode.isdigit() or int(mode) < 1 or int(mode) > 2:\n",
+    "        print('Invalid mode selection. Exiting program')\n",
+    "        exit(1)\n",
+    "    return int(mode)\n",
+    "\n",
+    "def Get_atomindex(mode):\n",
+    "    if mode == 1:\n",
+    "        print('Enter indices for bond that always forms, then for the bonds corresponding to products A and B')\n",
+    "    elif mode == 2:\n",
+    "        print('Enter indices for bonds corresponding to product A, then product B')\n",
+    "    atoms = [int(x) for x in\n",
+    "            input('Input atomic indices corresponding to N bonds, using ' ' as delimiter. Make sure the forming bond goes first\\n').split()]\n",
+    "    for i in range(0,len(atoms)):\n",
+    "        print('atom ', str(i+1), ' ', str(atoms[i]))\n",
+    "    judge = input('Do you think the indices are reasonable?(y/n): ')\n",
+    "    if judge != 'y'or 'Y':\n",
+    "        print('Working')\n",
+    "        exit(1)\n",
+    "    if (len(atoms) % 2) != 0:\n",
+    "        raise TypeError('Odd number of atomic indices have been received–this is ODD!')\n",
+    "    elif (mode == 1 and len(atoms) != 6) or (mode == 2 and len(atoms) != 4):\n",
+    "        print('Invalid number of atoms. Exiting program')\n",
+    "        exit(1)\n",
+    "    print ('Run ...')\n",
+    "    return atoms\n",
+    "\n",
+    "class Trajectories:\n",
+    "    def __init__(self, file, atoms, mode):\n",
+    "        # trajectory format for ProgDyn output\n",
+    "        self.name = os.path.basename(file)\n",
+    "        print ('Working on '+self.name)\n",
+    "        if '.xyz' not in file:\n",
+    "            raise TypeError('A ProgDyn .xyz file must be provided')\n",
+    "        if os.stat(file).st_size == 0:\n",
+    "            print('The file '+self.name+' is empty.')\n",
+    "            return\n",
+    "        #Creating new folders for the following analysis\n",
+    "        #Open new file handles and get parameters\n",
+    "        self.atoms = atoms\n",
+    "        self.mode = mode\n",
+    "        self.lines = open(file).readlines()\n",
+    "        self.n_lines = len(self.lines)\n",
+    "        if self.n_lines == 0:\n",
+    "            print('The file ' + self.name + ' is empty.')\n",
+    "            return\n",
+    "        self.n_atoms = int(self.lines[0].split()[0])\n",
+    "        self.n_idx = int((self.n_lines / (self.n_atoms + 2)))\n",
+    "\n",
+    "    # This function is used to get distance from coordinates\n",
+    "    def Get_distance(self,n):\n",
+    "        if not hasattr(self, 'atoms'):\n",
+    "            print('The xyz file ' + self.name + ' has not been successfully initiated.')\n",
+    "            return\n",
+    "        elif self.atoms == 0:\n",
+    "            print('The xyz file ' + self.name + ' has zero atoms.')\n",
+    "            return\n",
+    "        X = np.zeros(len(self.atoms))\n",
+    "        Y = np.zeros(len(self.atoms))\n",
+    "        Z = np.zeros(len(self.atoms))\n",
+    "        Bonds = np.zeros(int(len(self.atoms)/2))\n",
+    "        for i in range(0, len(self.atoms)):\n",
+    "            X[i] = float(self.lines[(self.n_atoms + 2) * n + self.atoms[i] + 1].split()[1])\n",
+    "            Y[i] = float(self.lines[(self.n_atoms + 2) * n + self.atoms[i] + 1].split()[2])\n",
+    "            Z[i] = float(self.lines[(self.n_atoms + 2) * n + self.atoms[i] + 1].split()[3])\n",
+    "        for j in range(0, len(Bonds)):\n",
+    "            Bonds[j] = round(((X[j*2+1] - X[j*2]) ** 2 + (Y[j*2+1] - Y[j*2]) ** 2 + (Z[j*2+1] - Z[j*2]) ** 2) ** .5, 3)\n",
+    "        return Bonds\n",
+    "\n",
+    "    # TS finder is used to collect the sampled TS geometries from trajectories. The sampled TS is usually the starting point of each trajectory\n",
+    "    def TS_finder(self):\n",
+    "        if not hasattr(self, 'n_idx'):\n",
+    "            print('The xyz file ' + self.name + ' has not been successfully initiated.')\n",
+    "            return\n",
+    "        elif self.n_idx == 0:\n",
+    "            print('The xyz file ' + self.name + ' has zero snapshots.')\n",
+    "            return\n",
+    "        fileout_TS_xyz = open('./trajTS/trajTs.xyz', 'a')\n",
+    "        fileout_TS = open('./trajTS/trajTs.txt', 'a')\n",
+    "        for i in range(0, self.n_idx):\n",
+    "            if len(self.lines[1].split()) < RUNPOINT_IDX + 1:\n",
+    "                print('The xyz file ' + self.name + ' does not have the snapshot numeration on the 4th word of the title line.')\n",
+    "                break\n",
+    "            elif int(self.lines[1 + i * (self.n_atoms + 2)].split()[RUNPOINT_IDX]) == 1:\n",
+    "                bond_TS= self.Get_distance(i)\n",
+    "                fileout_TS.write(self.name + ', ')\n",
+    "                fileout_TS.write(', '.join([str(bond_TS[j]) for j in range(len(bond_TS))]))\n",
+    "                fileout_TS.write('\\n')\n",
+    "                fileout_TS.close()\n",
+    "                for i in range(0, self.n_atoms + 2):\n",
+    "                    fileout_TS_xyz.write(self.lines[i])\n",
+    "                fileout_TS_xyz.close()\n",
+    "                break\n",
+    "            else:\n",
+    "                print('The xyz file ' + self.name + ' does not have the TS geometry!')\n",
+    "\n",
+    "    def Rearrangement(self):\n",
+    "        if not hasattr(self, 'lines'):\n",
+    "            print('The xyz file ' + self.name + ' has not been successfully initiated.')\n",
+    "            return\n",
+    "        elif len(self.lines) == 0:\n",
+    "            print('The xyz file ' + self.name + ' has zero lines.')\n",
+    "            return\n",
+    "        fileout_reorder = open('./reorder/' + self.name, 'w')\n",
+    "        if len(self.lines[1].split()) < RUNPOINT_IDX + 1:\n",
+    "            print('The xyz file ' + self.name + ' does not have the snapshot numeration on the 4th word of the title line.')\n",
+    "            return\n",
+    "        elif int(self.lines[1].split()[RUNPOINT_IDX]) != 1:\n",
+    "            print('I cannot find the first TS and reorder is not feasible; break!')\n",
+    "            return\n",
+    "        else:\n",
+    "            for i in range(1, self.n_idx):\n",
+    "                if self.lines[1].split()[RUNPOINT_IDX] == self.lines[1 + i * (self.n_atoms + 2)].split()[RUNPOINT_IDX]: break\n",
+    "            n1 = i\n",
+    "            n2 = self.n_idx - i\n",
+    "            if n1 == n2 == 1:\n",
+    "                print('The file ' + self.name + ' only has two TS points.')\n",
+    "                return\n",
+    "            else:\n",
+    "                bond_TS = self.Get_distance(0)\n",
+    "                bond_D1 = self.Get_distance(n1 - 1)\n",
+    "                bond_D2 = self.Get_distance(self.n_idx - 1)\n",
+    "                print('Bond 1 changes from D1:', bond_D1[0], ' to TS:', bond_TS[0], ' then to D2:',\n",
+    "              bond_D2[0])\n",
+    "                print('Assuming bond 1 forms from R to P')\n",
+    "                if (bond_D2[0] > bond_D1[0]):\n",
+    "                    for i in range(0, n2):\n",
+    "                        for j in range(0, self.n_atoms + 2):\n",
+    "                            fileout_reorder.write(self.lines[(self.n_idx - 1 - i) * (self.n_atoms + 2) + j])\n",
+    "                    for i in range(0, n1):\n",
+    "                        for j in range(0, self.n_atoms + 2):\n",
+    "                            fileout_reorder.write(self.lines[i * (self.n_atoms + 2) + j])\n",
+    "                if (bond_D1[0] > bond_D2[0]):\n",
+    "                    for i in range(0, n1):\n",
+    "                        for j in range(0, self.n_atoms + 2):\n",
+    "                            fileout_reorder.write(self.lines[(n1 - 1 - i) * (self.n_atoms + 2) + j])\n",
+    "                    for i in range(0, n2):\n",
+    "                        for j in range(0, self.n_atoms + 2):\n",
+    "                            fileout_reorder.write(self.lines[(i + n1) * (self.n_atoms + 2) + j])\n",
+    "                fileout_reorder.close()\n",
+    "## classification function take reordered trajectories to prcess, generating distance/angle/dihedral time series that inform where the trajectories come from and end up.\n",
+    "    def Classification(self):\n",
+    "        if not hasattr(self, 'name'):\n",
+    "            print('The xyz file ' + self.name + ' has not been successfully initiated.')\n",
+    "            return\n",
+    "        elif self.n_idx == 0:\n",
+    "            print('The xyz file ' + self.name + ' has zero snapshots.')\n",
+    "            return\n",
+    "        fileout_traj = open('./TDD/' + self.name + '.txt', 'w')\n",
+    "        for i in range(0, self.n_idx):\n",
+    "            if int(self.lines[1 + i * (self.n_atoms + 2)].split()[RUNPOINT_IDX]) == 1: break\n",
+    "        n1=i\n",
+    "        bond_R = self.Get_distance(0)\n",
+    "        bond_TS = self.Get_distance(n1)\n",
+    "        bond_P = self.Get_distance(self.n_idx-1)\n",
+    "# now writing every snapshots to TDD\n",
+    "        for i in range(0,self.n_idx):\n",
+    "            runpoint = int(self.lines[1 + i * (self.n_atoms + 2)].split()[RUNPOINT_IDX])\n",
+    "            bond = self.Get_distance(i)\n",
+    "            if i<n1:\n",
+    "                fileout_traj.write(str(-runpoint+1)+ ', ')\n",
+    "                fileout_traj.write(', '.join([str(bond[j]) for j in range(len(bond))]))\n",
+    "                fileout_traj.write('\\n')\n",
+    "            elif i>n1:\n",
+    "                fileout_traj.write(str(runpoint-1) + ', ')\n",
+    "                fileout_traj.write(', '.join([str(bond[j]) for j in range(len(bond))]))\n",
+    "                fileout_traj.write('\\n')\n",
+    "        fileout_traj.close()\n",
+    "#Now start classifying trajectories\n",
+    "        if self.mode == 1:\n",
+    "            if (bond_R[0] > bond_TS[0] > bond_P[0]):\n",
+    "                if (bond_P[1] < bond_P[2]):\n",
+    "                    shutil.copyfile('./reorder/' + self.name ,'./TDD_r2pA/' + self.name )\n",
+    "                    print('go to r2pA')\n",
+    "                    return 'A'\n",
+    "                else:\n",
+    "                    shutil.copyfile('./reorder/' + self.name , './TDD_r2pB/' + self.name )\n",
+    "                    os.system('cp ./ntraj/' + self.name +' ./TDD_r2pB/' + self.name)\n",
+    "                    print('go to r2pB')\n",
+    "                    return 'B'\n",
+    "\n",
+    "            elif (bond_R[0] >= bond_TS[0]) and (bond_P[0] >= bond_TS[0]):\n",
+    "                shutil.copyfile( './reorder/' + self.name , './TDD_r2r/' + self.name )\n",
+    "                print('go to r2r')\n",
+    "                return 're_R'\n",
+    "            \n",
+    "            elif (bond_R[0] <= bond_TS[0]) and (bond_P[0] <= bond_TS[0]):\n",
+    "                shutil.copyfile( './reorder/' + self.name ,'./TDD_p2p/' + self.name )\n",
+    "                print('go to p2p')\n",
+    "                return 're_P'\n",
+    "\n",
+    "            \n",
+    "        elif self.mode == 2:\n",
+    "            if (bond_R[0] > bond_TS[0] > bond_P[0]) or (bond_R[1] > bond_TS[1] > bond_P[1]):\n",
+    "                if (bond_P[0] < bond_P[1]):\n",
+    "                    os.system('cp ./ntraj/' + self.name +' ./TDD_r2pA/' + self.name)\n",
+    "                    print('go to r2pA')\n",
+    "                    return 'A'\n",
+    "                \n",
+    "                else:\n",
+    "                    os.system('cp ./ntraj/' + self.name +' ./TDD_r2pB/' + self.name)\n",
+    "                    print('go to r2pB')\n",
+    "                    return 'B'\n",
+    "\n",
+    "            elif (bond_R[0] >= bond_TS[0] and bond_P[0] >= bond_TS[0] and bond_R[1] >= bond_TS[1] and bond_P[1] >= bond_TS[1]):\n",
+    "                shutil.copyfile( './reorder/' + self.name , './TDD_r2r/' + self.name )\n",
+    "                print('go to r2r')\n",
+    "                return 'R'\n",
+    "            \n",
+    "            elif (bond_R[0] <= bond_TS[0]) and (bond_P[0] <= bond_TS[0]) or (bond_R[1] <= bond_TS[1]) and (bond_P[1] <= bond_TS[1]):\n",
+    "                shutil.copyfile( './reorder/' + self.name ,'./TDD_p2p/' + self.name )\n",
+    "                print('go to p2p')\n",
+    "                return 'P'\n",
+    "            \n",
+    "def log_results(total, A, B, re_R, re_P):\n",
+    "    out = open('./trajTS/traj_log', 'w+')\n",
+    "    out.write('Results\\nTotal number of trajectories: '+str(total)+'\\nTotal forming product: '+str(A+B)+'\\nA: '+str(A)+' B: '+str(B)+' Reactant: '+str(re_R)+' \\nPercent product A: '+str(A*100/(A+B))+'%\\nPercent product B: '+str(B*100/(A+B))+'%\\n')\n",
+    "    out.close()\n",
+    "# main func\n",
+    "def main():\n",
+    "    # Remember to add a choice function regarding the removal of current folders\n",
+    "    if os.path.exists('traj.conf'):\n",
+    "        reset, mode, atom = read_conf_file()\n",
+    "        if reset == 'y': mkdir()\n",
+    "    else:\n",
+    "        judge = input('Do you want to start analyzing from the very beginning? (y/n) Type y to remove all analysis folders and n to keep the current folder (e.g. reorder, etc.) for analysis: ')\n",
+    "        if judge == 'y': mkdir()\n",
+    "    mode = Get_mode()\n",
+    "    atom = Get_atomindex(mode)\n",
+    "    for filename in glob.glob('./ntraj/*.xyz'):\n",
+    "        T = Trajectories(filename,atom,mode)\n",
+    "        T.TS_finder()\n",
+    "        T.Rearrangement()\n",
+    "    total, A, B, re_R, re_P = 0, 0, 0, 0, 0 \n",
+    "    for filename in glob.glob('./reorder/*.xyz'):\n",
+    "        T = Trajectories(filename,atom,mode)\n",
+    "        result = T.Classification()\n",
+    "        total += 1\n",
+    "        if result == 'A':\n",
+    "            A += 1\n",
+    "        elif result == 'B':\n",
+    "            B += 1\n",
+    "        elif result == 're_R':\n",
+    "            re_R += 1\n",
+    "        elif result == 're_P':\n",
+    "            re_P += 1        \n",
+    "\n",
+    "    print('Trajectory analysis complete!')\n",
+    "    if (A+B == 0):\n",
+    "        print('Neither product A nor B was formed')\n",
+    "    else:\n",
+    "        log_results(total, A, B, re_R, re_P)\n",
+    "        print('Results\\nTotal number of trajectories: '+str(total)+'\\nTotal forming product: '+str(A+B)+'\\nA: '+str(A)+' B: '+str(B)+' Recrossing_R_R: '+str(re_R)+' Recrossing_P_P: '+str(re_P)+'\\nPercent product A: '+str(A*100/(A+B))+'%\\nPercent product B: '+str(B*100/(A+B))+'%\\n')\n",
+    "if __name__ == '__main__':\n",
+    "    main()    "
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": []
+  }
+ ],
+ "metadata": {
+  "kernelspec": {
+   "display_name": "Python 3",
+   "language": "python",
+   "name": "python3"
+  },
+  "language_info": {
+   "codemirror_mode": {
+    "name": "ipython",
+    "version": 3
+   },
+   "file_extension": ".py",
+   "mimetype": "text/x-python",
+   "name": "python",
+   "nbconvert_exporter": "python",
+   "pygments_lexer": "ipython3",
+   "version": "3.6.8"
+  },
+  "toc": {
+   "base_numbering": 1,
+   "nav_menu": {},
+   "number_sections": true,
+   "sideBar": true,
+   "skip_h1_title": false,
+   "title_cell": "Table of Contents",
+   "title_sidebar": "Contents",
+   "toc_cell": false,
+   "toc_position": {},
+   "toc_section_display": true,
+   "toc_window_display": false
+  },
+  "varInspector": {
+   "cols": {
+    "lenName": 16,
+    "lenType": 16,
+    "lenVar": 40
+   },
+   "kernels_config": {
+    "python": {
+     "delete_cmd_postfix": "",
+     "delete_cmd_prefix": "del ",
+     "library": "var_list.py",
+     "varRefreshCmd": "print(var_dic_list())"
+    },
+    "r": {
+     "delete_cmd_postfix": ") ",
+     "delete_cmd_prefix": "rm(",
+     "library": "var_list.r",
+     "varRefreshCmd": "cat(var_dic_list()) "
+    }
+   },
+   "types_to_exclude": [
+    "module",
+    "function",
+    "builtin_function_or_method",
+    "instance",
+    "_Feature"
+   ],
+   "window_display": false
+  }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 2
+}
diff --git a/scripts/TrajectoriesPreparation/Processing/TDD/ntraj1.xyz.txt b/scripts/TrajectoriesPreparation/Processing/TDD/ntraj1.xyz.txt
new file mode 100644
index 0000000..4ed91d3
--- /dev/null
+++ b/scripts/TrajectoriesPreparation/Processing/TDD/ntraj1.xyz.txt
@@ -0,0 +1,599 @@
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+-298, 9.984, 6.985, 8.721
+-297, 9.947, 6.977, 8.702
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+-295, 9.88, 6.948, 8.664
+-294, 9.849, 6.929, 8.646
+-293, 9.821, 6.907, 8.628
+-292, 9.796, 6.883, 8.611
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+-288, 9.727, 6.757, 8.544
+-287, 9.715, 6.722, 8.529
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+-256, 9.118, 6.163, 7.909
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+-251, 8.975, 6.027, 7.783
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+-244, 8.842, 5.852, 7.539
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+-237, 8.666, 5.828, 7.342
+-236, 8.631, 5.83, 7.32
+-235, 8.596, 5.83, 7.3
+-234, 8.558, 5.829, 7.281
+-233, 8.518, 5.826, 7.265
+-232, 8.475, 5.821, 7.252
+-231, 8.428, 5.813, 7.242
+-230, 8.378, 5.802, 7.233
+-229, 8.326, 5.79, 7.223
+-228, 8.274, 5.777, 7.213
+-227, 8.223, 5.764, 7.2
+-226, 8.175, 5.75, 7.184
+-225, 8.13, 5.736, 7.165
+-224, 8.088, 5.722, 7.143
+-223, 8.048, 5.709, 7.118
+-222, 8.009, 5.695, 7.09
+-221, 7.97, 5.68, 7.06
+-220, 7.929, 5.665, 7.028
+-219, 7.889, 5.648, 6.995
+-218, 7.851, 5.63, 6.96
+-217, 7.817, 5.611, 6.925
+-216, 7.787, 5.591, 6.89
+-215, 7.761, 5.571, 6.854
+-214, 7.738, 5.551, 6.819
+-213, 7.718, 5.531, 6.785
+-212, 7.699, 5.511, 6.753
+-211, 7.678, 5.49, 6.722
+-210, 7.656, 5.469, 6.693
+-209, 7.632, 5.447, 6.668
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+-164, 6.705, 4.778, 5.689
+-163, 6.668, 4.786, 5.677
+-162, 6.629, 4.796, 5.667
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+-157, 6.382, 4.832, 5.623
+-156, 6.325, 4.831, 5.612
+-155, 6.269, 4.828, 5.598
+-154, 6.216, 4.822, 5.581
+-153, 6.167, 4.814, 5.561
+-152, 6.121, 4.805, 5.537
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diff --git a/scripts/TrajectoriesPreparation/Processing/TDD/ntraj2.xyz.txt b/scripts/TrajectoriesPreparation/Processing/TDD/ntraj2.xyz.txt
new file mode 100644
index 0000000..0fb6a1e
--- /dev/null
+++ b/scripts/TrajectoriesPreparation/Processing/TDD/ntraj2.xyz.txt
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diff --git a/scripts/TrajectoriesPreparation/Processing/TDD/ntraj3.xyz.txt b/scripts/TrajectoriesPreparation/Processing/TDD/ntraj3.xyz.txt
new file mode 100644
index 0000000..0ad3083
--- /dev/null
+++ b/scripts/TrajectoriesPreparation/Processing/TDD/ntraj3.xyz.txt
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diff --git a/scripts/TrajectoriesPreparation/Processing/TDD/ntraj4.xyz.txt b/scripts/TrajectoriesPreparation/Processing/TDD/ntraj4.xyz.txt
new file mode 100644
index 0000000..7d94df1
--- /dev/null
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diff --git a/scripts/TrajectoriesPreparation/Processing/TDD/ntraj5.xyz.txt b/scripts/TrajectoriesPreparation/Processing/TDD/ntraj5.xyz.txt
new file mode 100644
index 0000000..ca87078
--- /dev/null
+++ b/scripts/TrajectoriesPreparation/Processing/TDD/ntraj5.xyz.txt
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diff --git a/scripts/TrajectoriesPreparation/Processing/TDD/ntraj6.xyz.txt b/scripts/TrajectoriesPreparation/Processing/TDD/ntraj6.xyz.txt
new file mode 100644
index 0000000..dfe402c
--- /dev/null
+++ b/scripts/TrajectoriesPreparation/Processing/TDD/ntraj6.xyz.txt
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diff --git a/scripts/TrajectoriesPreparation/Processing/TDD_p2p/ntraj6.xyz b/scripts/TrajectoriesPreparation/Processing/TDD_p2p/ntraj6.xyz
new file mode 100644
index 0000000..af47b81
--- /dev/null
+++ b/scripts/TrajectoriesPreparation/Processing/TDD_p2p/ntraj6.xyz
@@ -0,0 +1,14400 @@
+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+H -1.0561537 -2.3350726 0.8779103
+H -2.0869195 1.2487666 -1.4216527
+C -1.3434240 1.0212767 0.6272057
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+C -1.8835995 -0.8458806 -0.5908888
+H -1.7769954 -1.3637472 -1.5191512
+H -2.8873743 -0.8296423 -0.3448734
+22
+-388.074615747     xinge                    runpoint      14     runisomer      167     279.242
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+H 2.8829599 -1.1965679 0.0353039
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+C -0.9279873 -1.1459419 0.5431495
+C -1.5583349 0.6543914 -0.6760245
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+H -2.0928921 1.2807540 -1.3907761
+C -1.3443583 1.0194982 0.6161141
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+C -1.8870396 -0.8414349 -0.5857368
+H -1.7543485 -1.3720549 -1.4382199
+H -2.8516465 -0.8332086 -0.3406699
+22
+-388.100099913     xinge                    runpoint      13     runisomer      167     338.457
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+C -0.9468714 -1.1446240 0.5419444
+C -1.5725769 0.6417584 -0.6771470
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+H -2.0952570 1.3136024 -1.3603913
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+C -1.8878901 -0.8344867 -0.5792956
+H -1.7250918 -1.3974404 -1.3842506
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+22
+-388.092327929     xinge                    runpoint      12     runisomer      167     318.709
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+C -0.9638679 -1.1465447 0.5423000
+C -1.5855094 0.6287044 -0.6807709
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+H -0.9812795 -2.2953746 0.8642524
+H -2.0944668 1.3449257 -1.3321084
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+C -1.8868684 -0.8249984 -0.5710904
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+22
+-388.057702478     xinge                    runpoint      11     runisomer      167     236.79
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+H 2.9776700 -1.1830800 -0.0752318
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+C -0.9785286 -1.1510050 0.5445788
+C -1.5970720 0.6160655 -0.6862824
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+H -0.9549572 -2.2269409 0.8546274
+H -2.0910926 1.3721733 -1.3074628
+C -1.3421947 1.0360313 0.6152551
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+C -1.8857839 -0.8142593 -0.5618865
+H -1.6507536 -1.5040244 -1.3696303
+H -2.9616865 -0.8826292 -0.2541145
+22
+-388.045335612     xinge                    runpoint      10     runisomer      167     205.071
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+H 2.9650021 -1.1725888 -0.1002050
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+C -0.9905357 -1.1565507 0.5488226
+C -1.6071519 0.6047684 -0.6928929
+H -0.5915041 0.2868372 2.3849850
+H -0.9318249 -2.1495480 0.8468583
+H -2.0858746 1.3929547 -1.2878991
+C -1.3404846 1.0427208 0.6230891
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+C -1.8861160 -0.8042246 -0.5528623
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+22
+-388.061190234     xinge                    runpoint      9     runisomer      167     240.735
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+C -0.9998116 -1.1606951 0.5545726
+C -1.6156167 0.5956786 -0.6998214
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+H -0.9123048 -2.0902939 0.8483683
+H -2.0797492 1.4054916 -1.2747473
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+C -1.8886700 -0.7966166 -0.5448197
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+22
+-388.071444441     xinge                    runpoint      8     runisomer      167     267.244
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+H -2.0738174 1.4090191 -1.2691850
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+22
+-388.068435208     xinge                    runpoint      7     runisomer      167     262.047
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+22
+-388.064232248     xinge                    runpoint      6     runisomer      167     251.622
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+H 2.7664753 -1.1667089 -0.0977612
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+C -1.0123727 -1.1499880 0.5762068
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+22
+-388.063770440     xinge                    runpoint      5     runisomer      167     250.628
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+22
+-388.071413660     xinge                    runpoint      4     runisomer      167     273.115
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+22
+-388.097384471     xinge                    runpoint      3     runisomer      167     336.95
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+22
+-388.118726340 xinge    runpoint 2  runisomer  167
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+22
+-388.171242 xinge    runpoint 1  runisomer  167
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+22
+-388.171242 xinge    runpoint 1  runisomer  167
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+22
+-388.118726340 xinge    runpoint 2  runisomer  167
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+22
+-388.103691831     xinge                    runpoint      3     runisomer      167     349.77
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+C -1.9688103 -0.8708205 -0.5102534
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+22
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+22
+-388.061840648     xinge                    runpoint      5     runisomer      167     246.303
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+22
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+22
+-388.069557098     xinge                    runpoint      7     runisomer      167     262.795
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+22
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+22
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+22
+-388.027170419     xinge                    runpoint      10     runisomer      167     156.262
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
+-388.086345822     xinge                    runpoint      71     runisomer      167     306.934
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+C -0.8616131 -1.1320172 0.5468919
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+H -1.8630846 1.3107847 -1.4389991
+C -1.1307503 1.0565743 0.7060919
+H -0.9634587 2.1643649 0.8768997
+C -1.8397334 -0.8192658 -0.5391076
+H -1.7898018 -1.3959924 -1.6270691
+H -2.9881778 -1.0663830 -0.1294553
+22
+-388.080287161     xinge                    runpoint      72     runisomer      167     293.292
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+C -0.8641476 -1.1258958 0.5530798
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+H -1.8031245 -1.4198238 -1.6232794
+H -2.9835075 -1.0332433 -0.0902051
+22
+-388.074997783     xinge                    runpoint      73     runisomer      167     279.799
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+C -0.8645050 -1.1211535 0.5593426
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+H -1.8153333 -1.4356301 -1.5907103
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+22
+-388.072576481     xinge                    runpoint      74     runisomer      167     272.904
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+22
+-388.072451624     xinge                    runpoint      75     runisomer      167     274.106
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+22
+-388.082995242     xinge                    runpoint      76     runisomer      167     299.77
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+22
+-388.095616366     xinge                    runpoint      77     runisomer      167     330.512
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+22
+-388.102627979     xinge                    runpoint      78     runisomer      167     352.268
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+22
+-388.114784171     xinge                    runpoint      79     runisomer      167     378.288
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+22
+-388.109562952     xinge                    runpoint      80     runisomer      167     367.941
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+22
+-388.099899500     xinge                    runpoint      81     runisomer      167     344.871
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+22
+-388.097569085     xinge                    runpoint      82     runisomer      167     337.675
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+22
+-388.094955455     xinge                    runpoint      83     runisomer      167     331.281
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+22
+-388.091138736     xinge                    runpoint      84     runisomer      167     321.042
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+22
+-388.085061505     xinge                    runpoint      85     runisomer      167     305.748
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+22
+-388.082990651     xinge                    runpoint      86     runisomer      167     302.502
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+22
+-388.094509119     xinge                    runpoint      87     runisomer      167     327.577
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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diff --git a/scripts/TrajectoriesPreparation/Processing/TDD_r2pA/ntraj1.xyz b/scripts/TrajectoriesPreparation/Processing/TDD_r2pA/ntraj1.xyz
new file mode 100644
index 0000000..a05cae5
--- /dev/null
+++ b/scripts/TrajectoriesPreparation/Processing/TDD_r2pA/ntraj1.xyz
@@ -0,0 +1,14400 @@
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
+-388.083282767     xinge                    runpoint      126     runisomer      109     297.794
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
+-388.101058152     xinge                    runpoint      60     runisomer      109     340.907
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
+-388.079825429     xinge                    runpoint      26     runisomer      109     284.816
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+H -2.9508772 -0.9908848 0.0250310
+22
+-388.063974756     xinge                    runpoint      9     runisomer      109     243.092
+C 1.8937621 -0.8674438 0.5489819
+H 1.4762133 -1.3500455 1.3695781
+H 2.6767896 -1.2166022 0.0312238
+C 0.9323238 0.0924418 -1.4077295
+H 0.8484353 0.2590389 -2.4143260
+C 0.9020071 -1.0242280 -0.5950089
+H 0.9480588 -2.1014721 -1.1721502
+C 1.3175991 1.1831983 -0.6793809
+H 1.5253153 2.3087875 -1.1584225
+C 1.8793375 0.6870104 0.5466386
+H 2.3535837 1.1188638 1.4939161
+C -0.6891834 0.1077482 1.2655743
+C -0.8022198 -1.0490426 0.4940300
+C -2.1120719 0.6480022 -0.4127459
+H -0.0942219 0.3326484 2.1218035
+H -0.7833431 -2.0679053 0.9090434
+H -2.6381017 1.2214584 -1.1775057
+C -1.4115610 1.2605274 0.6238331
+H -1.4151082 2.2281318 1.1576545
+C -1.9235388 -0.7683129 -0.3607900
+H -1.7940856 -1.3701872 -1.4441928
+H -2.9421778 -0.9623367 0.0051253
+22
+-388.067502108     xinge                    runpoint      8     runisomer      109     253.434
+C 1.8873228 -0.8645544 0.5570226
+H 1.4578772 -1.3404777 1.3722899
+H 2.7099443 -1.2560599 0.0093951
+C 0.9331912 0.0932092 -1.4040232
+H 0.7416481 0.2689425 -2.5235894
+C 0.8973634 -1.0237482 -0.5831713
+H 0.9384467 -2.1039514 -1.1837718
+C 1.3246344 1.1830083 -0.6767148
+H 1.5409732 2.3178423 -1.1417508
+C 1.8853273 0.6964455 0.5438338
+H 2.3239884 1.1108605 1.4518334
+C -0.6864108 0.1070135 1.2619546
+C -0.8021776 -1.0565881 0.4864786
+C -2.1091416 0.6419191 -0.4186850
+H -0.1009378 0.3528919 2.1346239
+H -0.7570614 -2.0547619 0.9136054
+H -2.6515372 1.2168414 -1.1807625
+C -1.4039217 1.2559601 0.6337584
+H -1.4026064 2.2388801 1.1459199
+C -1.9332287 -0.7679035 -0.3656361
+H -1.7843318 -1.3416003 -1.4012445
+H -2.9324255 -0.9479194 -0.0107709
+22
+-388.066241013     xinge                    runpoint      7     runisomer      109     250.443
+C 1.8792694 -0.8589482 0.5624849
+H 1.4433077 -1.3410401 1.3951297
+H 2.7597143 -1.3014106 -0.0071685
+C 0.9331768 0.0946105 -1.4031173
+H 0.6329305 0.2690863 -2.6155973
+C 0.8922393 -1.0269967 -0.5733771
+H 0.9248472 -2.0817242 -1.1793985
+C 1.3347634 1.1855265 -0.6727504
+H 1.5467799 2.2966542 -1.1102437
+C 1.8909712 0.7052022 0.5412866
+H 2.2929509 1.1120074 1.4043387
+C -0.6836549 0.1084325 1.2586872
+C -0.8017091 -1.0640716 0.4804731
+C -2.1049884 0.6402041 -0.4244233
+H -0.1071109 0.3665232 2.1512501
+H -0.7268106 -2.0417015 0.9186920
+H -2.6665665 1.2071152 -1.1809703
+C -1.3965581 1.2488355 0.6437702
+H -1.3917034 2.2450166 1.1244570
+C -1.9432759 -0.7696069 -0.3743254
+H -1.7821620 -1.3006097 -1.3414248
+H -2.9288171 -0.9497637 -0.0196580
+22
+-388.064029306     xinge                    runpoint      6     runisomer      109     245.299
+C 1.8709348 -0.8516806 0.5650559
+H 1.4356517 -1.3478657 1.4318803
+H 2.8077312 -1.3433232 -0.0080373
+C 0.9317573 0.0967107 -1.4059902
+H 0.5299191 0.2590903 -2.6724379
+C 0.8865321 -1.0335347 -0.5658315
+H 0.9076584 -2.0376718 -1.1591717
+C 1.3477201 1.1903963 -0.6678546
+H 1.5430784 2.2491113 -1.0663824
+C 1.8956223 0.7123373 0.5377382
+H 2.2690997 1.1303585 1.3687418
+C -0.6807540 0.1118939 1.2561224
+C -0.8008075 -1.0708452 0.4759731
+C -2.0995703 0.6429408 -0.4296988
+H -0.1145641 0.3717838 2.1676425
+H -0.6939469 -2.0328770 0.9253824
+H -2.6820987 1.1927943 -1.1775976
+C -1.3897461 1.2392356 0.6533330
+H -1.3821496 2.2463449 1.0946643
+C -1.9531264 -0.7729114 -0.3856314
+H -1.7867045 -1.2553657 -1.2800082
+H -2.9354866 -0.9684317 -0.0198659
+22
+-388.066816434     xinge                    runpoint      5     runisomer      109     253.059
+C 1.8629285 -0.8437175 0.5652300
+H 1.4389763 -1.3551263 1.4727817
+H 2.8432670 -1.3756435 0.0112359
+C 0.9286394 0.0994387 -1.4124887
+H 0.4381951 0.2403200 -2.6883458
+C 0.8801553 -1.0423989 -0.5605025
+H 0.8874694 -1.9798204 -1.1261877
+C 1.3630040 1.1965626 -0.6622984
+H 1.5317139 2.1864200 -1.0152245
+C 1.8988343 0.7170769 0.5322761
+H 2.2588166 1.1719554 1.3584578
+C -0.6775854 0.1171230 1.2545220
+C -0.7994718 -1.0764135 0.4729066
+C -2.0928740 0.6497733 -0.4342360
+H -0.1244205 0.3677153 2.1807832
+H -0.6598726 -2.0307156 0.9342611
+H -2.6977448 1.1756593 -1.1711509
+C -1.3837364 1.2273336 0.6619312
+H -1.3735602 2.2439091 1.0587050
+C -1.9628795 -0.7767079 -0.3971062
+H -1.7943074 -1.2202299 -1.2438226
+H -2.9509918 -1.0025749 -0.0121298
+22
+-388.080622853     xinge                    runpoint      4     runisomer      109     290.648
+C 1.8555431 -0.8358023 0.5637600
+H 1.4557804 -1.3575769 1.5089273
+H 2.8609622 -1.3947437 0.0510900
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+C 0.8730474 -1.0518647 -0.5568998
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+C 1.3798488 1.2019159 -0.6561003
+H 1.5165843 2.1318534 -0.9657691
+C 1.9008261 0.7193958 0.5254204
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+C -0.6740800 0.1236703 1.2540138
+C -0.7976774 -1.0805586 0.4712150
+C -2.0849268 0.6599906 -0.4377868
+H -0.1367782 0.3543535 2.1893439
+H -0.6262446 -2.0347896 0.9448224
+H -2.7137049 1.1583601 -1.1628325
+C -1.3787468 1.2134391 0.6691026
+H -1.3654598 2.2395010 1.0191332
+C -1.9731077 -0.7798070 -0.4059581
+H -1.7999686 -1.2098612 -1.2608718
+H -2.9693707 -1.0491498 0.0005823
+22
+-388.108532913     xinge                    runpoint      3     runisomer      109     359.207
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+H 1.4861494 -1.3516649 1.5342580
+H 2.8587512 -1.3986633 0.1096146
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+C -0.7953679 -1.0833272 0.4708505
+C -2.0758296 0.6726786 -0.4402002
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+H -2.7303825 1.1437781 -1.1539290
+C -1.3749569 1.1980502 0.6744869
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+H -1.8036141 -1.2235460 -1.3299662
+H -2.9836094 -1.1040670 0.0144392
+22
+-388.124284681 xinge    runpoint 2  runisomer  109
+C 1.84351 -0.822002 0.558574
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+C -0.792479 -1.08489 0.471739
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+H -0.568426 -2.04904 0.964458
+H -2.74779 1.13436 -1.14511
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+H -1.81025 -1.24704 -1.42141
+H -2.98819 -1.16288 0.0259656
+22
+-388.171242 xinge    runpoint 1  runisomer  109
+C 1.8391604 -0.8164814 0.5559265
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+H 2.8003316 -1.3607867 0.2661085
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+C -0.6615245 0.1446359 1.2583263
+C -0.7889671 -1.0854387 0.4737279
+C -2.0552172 0.7014696 -0.4418878
+H -0.1758287 0.2721141 2.2008609
+H -0.5481843 -2.0520485 0.9700868
+H -2.7650329 1.1316905 -1.1360328
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+C -2.0067565 -0.7897795 -0.4215938
+H -1.8237875 -1.2680681 -1.5074457
+H -2.9799940 -1.2213688 0.0325596
+22
+-388.171242 xinge    runpoint 1  runisomer  109
+C 1.8391604 -0.8164814 0.5559265
+H 1.5769146 -1.3097000 1.5445260
+H 2.8003316 -1.3607867 0.2661085
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+C 0.8476226 -1.0625582 -0.5475906
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+C 1.4321252 1.1933083 -0.6354669
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+C 1.9063613 0.7192222 0.5122502
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+C -0.6615245 0.1446359 1.2583263
+C -0.7889671 -1.0854387 0.4737279
+C -2.0552172 0.7014696 -0.4418878
+H -0.1758287 0.2721141 2.2008609
+H -0.5481843 -2.0520485 0.9700868
+H -2.7650329 1.1316905 -1.1360328
+C -1.3714075 1.1658603 0.6791438
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+C -2.0067565 -0.7897795 -0.4215938
+H -1.8237875 -1.2680681 -1.5074457
+H -2.9799940 -1.2213688 0.0325596
+22
+-388.124284681 xinge    runpoint 2  runisomer  109
+C 1.83572 -0.811546 0.553777
+H 1.6274 -1.27559 1.53413
+H 2.7576 -1.32497 0.350773
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+C 1.90973 0.718795 0.51395
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+C -0.656752 0.149606 1.26109
+C -0.784834 -1.08506 0.476573
+C -2.04459 0.71563 -0.441787
+H -0.183272 0.237492 2.20947
+H -0.535541 -2.04947 0.971725
+H -2.78033 1.13649 -1.1255
+C -1.37167 1.15096 0.678429
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+H -1.84529 -1.28045 -1.57229
+H -2.95851 -1.27597 0.0327266
+22
+-388.102286755     xinge                    runpoint      3     runisomer      109     340.782
+C 1.8323940 -0.8063673 0.5522884
+H 1.6725522 -1.2368599 1.5225318
+H 2.7256157 -1.2880755 0.4280306
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+C -0.6516721 0.1525015 1.2643054
+C -0.7801393 -1.0837578 0.4799429
+C -2.0345312 0.7284797 -0.4416719
+H -0.1862443 0.2025897 2.2235545
+H -0.5308894 -2.0414574 0.9696950
+H -2.7914339 1.1488602 -1.1120996
+C -1.3731260 1.1381231 0.6759477
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+C -2.0278436 -0.8041389 -0.4369529
+H -1.8740478 -1.2818257 -1.6086707
+H -2.9257500 -1.3241941 0.0262684
+22
+-388.061387555     xinge                    runpoint      4     runisomer      109     244.37
+C 1.8281161 -0.7999215 0.5513136
+H 1.7057584 -1.1978575 1.5195138
+H 2.7234871 -1.2601644 0.4903020
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+C 1.4780348 1.1781089 -0.6350553
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+C -0.6462099 0.1529370 1.2680635
+C -0.7750006 -1.0814314 0.4834373
+C -2.0256532 0.7393057 -0.4420135
+H -0.1856791 0.1690100 2.2416808
+H -0.5337652 -2.0300354 0.9652727
+H -2.7964023 1.1685563 -1.0948958
+C -1.3755125 1.1280478 0.6720688
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+C -2.0366447 -0.8136424 -0.4474267
+H -1.9084534 -1.2718765 -1.6141024
+H -2.8861025 -1.3649884 0.0144540
+22
+-388.053933957     xinge                    runpoint      5     runisomer      109     220.477
+C 1.8226696 -0.7917953 0.5505719
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+H 2.7580979 -1.2450936 0.5342809
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+C 1.4901568 1.1776712 -0.6421724
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+C -0.6403136 0.1507490 1.2725327
+C -0.7695831 -1.0779103 0.4866159
+C -2.0184834 0.7475398 -0.4431970
+H -0.1834696 0.1381912 2.2606371
+H -0.5430110 -2.0186984 0.9604151
+H -2.7941719 1.1952134 -1.0738738
+C -1.3784442 1.1211318 0.6672725
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+C -2.0435615 -0.8240775 -0.4597264
+H -1.9462512 -1.2516097 -1.5895268
+H -2.8458517 -1.3989362 0.0000793
+22
+-388.064307044     xinge                    runpoint      6     runisomer      109     243.656
+C 1.8172174 -0.7825412 0.5501666
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+H 2.8169585 -1.2377956 0.5597936
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+C 0.7940428 -1.0577409 -0.5550810
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+C -0.7640625 -1.0730499 0.4890511
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+H -0.5571365 -2.0113406 0.9571951
+H -2.7848666 1.2284294 -1.0500707
+C -1.3814511 1.1174192 0.6621089
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+C -2.0481027 -0.8347394 -0.4735393
+H -1.9845405 -1.2236431 -1.5403928
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+22
+-388.065853229     xinge                    runpoint      7     runisomer      109     248.722
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+H 2.8804368 -1.2310110 0.5678814
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+C 0.7831073 -1.0605552 -0.5605806
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+C -0.6275500 0.1390102 1.2839166
+C -0.7585930 -1.0668705 0.4903918
+C -2.0105715 0.7547520 -0.4488788
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+H -0.5748116 -2.0106389 0.9569864
+H -2.7696985 1.2677593 -1.0253891
+C -1.3840365 1.1166464 0.6571262
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+C -2.0500065 -0.8447305 -0.4879107
+H -2.0197901 -1.1932912 -1.4800843
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+22
+-388.059792903     xinge                    runpoint      8     runisomer      109     232.662
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+H 2.9330566 -1.2201347 0.5604995
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+C 0.7727416 -1.0640407 -0.5662057
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+C -0.7532798 -1.0596738 0.4904218
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+H -2.7504814 1.3125289 -1.0021111
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+C -2.0493558 -0.8530015 -0.5007464
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+22
+-388.046700542     xinge                    runpoint      9     runisomer      109     198.516
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+22
+-388.032595697     xinge                    runpoint      10     runisomer      109     165.5
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+22
+-388.039762880     xinge                    runpoint      11     runisomer      109     184.637
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+H -2.0835301 -1.2039852 -1.5630403
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+22
+-388.068450548     xinge                    runpoint      12     runisomer      109     254.613
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+22
+-388.088510510     xinge                    runpoint      13     runisomer      109     304.552
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+22
+-388.081508797     xinge                    runpoint      14     runisomer      109     287.357
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+22
+-388.057472833     xinge                    runpoint      15     runisomer      109     231.845
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+22
+-388.054485747     xinge                    runpoint      16     runisomer      109     223.107
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+22
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+22
+-388.082630477     xinge                    runpoint      18     runisomer      109     292.641
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+22
+-388.084756189     xinge                    runpoint      19     runisomer      109     297.003
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+22
+-388.072455213     xinge                    runpoint      20     runisomer      109     265.919
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+22
+-388.056658354     xinge                    runpoint      21     runisomer      109     230.088
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+22
+-388.065529482     xinge                    runpoint      22     runisomer      109     251.492
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+22
+-388.089914417     xinge                    runpoint      23     runisomer      109     310.464
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+22
+-388.101175293     xinge                    runpoint      24     runisomer      109     338.87
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+22
+-388.090057846     xinge                    runpoint      25     runisomer      109     311.248
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
+-388.115465841     xinge                    runpoint      78     runisomer      109     378.244
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
+-388.104883151     xinge                    runpoint      93     runisomer      109     350.85
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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diff --git a/scripts/TrajectoriesPreparation/Processing/TDD_r2pA/ntraj2.xyz b/scripts/TrajectoriesPreparation/Processing/TDD_r2pA/ntraj2.xyz
new file mode 100644
index 0000000..28cd226
--- /dev/null
+++ b/scripts/TrajectoriesPreparation/Processing/TDD_r2pA/ntraj2.xyz
@@ -0,0 +1,14400 @@
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
+-388.096841220     xinge                    runpoint      189     runisomer      12     335.763
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
+-388.101241598     xinge                    runpoint      88     runisomer      12     343.03
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
+-388.105978883     xinge                    runpoint      71     runisomer      12     354.453
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+22
+-388.100968194     xinge                    runpoint      70     runisomer      12     341.869
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
+-388.119953442     xinge                    runpoint      55     runisomer      12     387.261
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+C -0.9049235 -0.0379553 1.4384381
+C -0.9033849 -1.1602375 0.6205124
+C -1.7099582 0.7753805 -0.4894280
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+H -0.9018590 -2.1119077 1.1781212
+H -2.0693150 1.4145447 -1.2911863
+C -1.4658777 1.0964190 0.8199361
+H -1.5141194 1.9995247 1.3177605
+C -1.8634071 -0.6388094 -0.5713368
+H -1.7066995 -1.1232544 -1.5408022
+H -2.7484747 -0.8837063 -0.3075305
+22
+-388.068962209     xinge                    runpoint      20     runisomer      12     257.759
+C 1.8499016 -0.6737060 0.5231626
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+H 2.7409479 -1.2757029 0.2806269
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+H 1.4462408 2.3122746 -0.9598530
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+H 2.4720880 1.6472668 1.1233490
+C -0.9007860 -0.0325568 1.4322754
+C -0.9033058 -1.1588223 0.6196792
+C -1.7030701 0.7728613 -0.4849091
+H -0.4771997 0.0595449 2.3157225
+H -0.9399226 -2.1107206 1.1566810
+H -2.0393603 1.3956535 -1.2838990
+C -1.4575611 1.0980213 0.8196766
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+C -1.8686852 -0.6425442 -0.5760795
+H -1.7041680 -1.1379988 -1.5224692
+H -2.7632168 -0.9021798 -0.2970428
+22
+-388.086406319     xinge                    runpoint      19     runisomer      12     301.767
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+H 2.7500186 -1.2638141 0.3353226
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+C -0.8978005 -0.0272798 1.4238000
+C -0.9043959 -1.1566482 0.6179777
+C -1.6968363 0.7716178 -0.4804228
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+H -0.9763081 -2.1118478 1.1277144
+H -2.0121137 1.3835141 -1.2792797
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+H -1.5317707 1.9479251 1.2561313
+C -1.8691995 -0.6480835 -0.5811884
+H -1.6988553 -1.1532710 -1.5089494
+H -2.8324349 -0.9351056 -0.2695318
+22
+-388.082636532     xinge                    runpoint      18     runisomer      12     294.264
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+H 2.7683448 -1.2471263 0.3829055
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+C -0.8950356 -0.0221172 1.4150364
+C -0.9066724 -1.1537554 0.6151124
+C -1.6913200 0.7711038 -0.4761536
+H -0.3812668 0.1084646 2.3723148
+H -1.0098801 -2.1169433 1.0936871
+H -1.9893025 1.3815366 -1.2808191
+C -1.4385834 1.0902405 0.8113596
+H -1.5443699 2.0038960 1.2619758
+C -1.8679119 -0.6559050 -0.5852758
+H -1.6909615 -1.1702093 -1.5035151
+H -2.9190257 -0.9715185 -0.2369788
+22
+-388.066975653     xinge                    runpoint      17     runisomer      12     255.258
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+C -0.9101321 -1.1503033 0.6108740
+C -1.6867165 0.7708919 -0.4726648
+H -0.3323805 0.1262968 2.4128328
+H -1.0396219 -2.1265591 1.0566518
+H -1.9713257 1.3902885 -1.2887235
+C -1.4283694 1.0840378 0.8048213
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+C -1.8668881 -0.6662058 -0.5874341
+H -1.6814112 -1.1889554 -1.5067461
+H -2.9956768 -1.0034144 -0.2087919
+22
+-388.052751798     xinge                    runpoint      16     runisomer      12     220.367
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+H 2.8304637 -1.2024026 0.4462084
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+C -0.8858955 -0.0123758 1.4050085
+C -0.9147416 -1.1465708 0.6051892
+C -1.6833000 0.7707649 -0.4707912
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+H -1.0645439 -2.1397168 1.0180835
+H -1.9573801 1.4073249 -1.2997575
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+22
+-388.055079044     xinge                    runpoint      15     runisomer      12     227.513
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+22
+-388.079077365     xinge                    runpoint      14     runisomer      12     286.44
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+22
+-388.101217833     xinge                    runpoint      13     runisomer      12     337.741
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+22
+-388.086416656     xinge                    runpoint      12     runisomer      12     298.824
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+22
+-388.041457486     xinge                    runpoint      11     runisomer      12     191.765
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+22
+-388.027088813     xinge                    runpoint      10     runisomer      12     156.513
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+22
+-388.055939224     xinge                    runpoint      9     runisomer      12     221.855
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+22
+-388.073566972     xinge                    runpoint      8     runisomer      12     267.32
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+22
+-388.066035761     xinge                    runpoint      7     runisomer      12     251.656
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+22
+-388.053387351     xinge                    runpoint      6     runisomer      12     221.317
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+22
+-388.053069489     xinge                    runpoint      5     runisomer      12     220.936
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+22
+-388.070142354     xinge                    runpoint      4     runisomer      12     265.306
+C 1.9240997 -0.7112772 0.5282930
+H 1.5461157 -0.9062467 1.4650980
+H 2.9498562 -1.0232635 0.2281974
+C 0.6690306 0.0571733 -1.3240528
+H 0.2088665 0.1192315 -2.3437098
+C 0.7609487 -1.0769638 -0.5017066
+H 0.8244632 -2.3369041 -0.8152215
+C 1.3020676 1.2274326 -0.6797294
+H 1.2658375 2.0645824 -1.3236211
+C 1.9929475 0.8125412 0.4097608
+H 2.5861867 1.2946690 1.0331665
+C -0.7971069 -0.0066013 1.4552052
+C -0.9757923 -1.1284510 0.5148703
+C -1.7217430 0.7537513 -0.5637118
+H -0.2634660 -0.1026125 2.5389819
+H -0.8737544 -2.1755525 0.8305316
+H -2.0559233 1.5377906 -1.2817004
+C -1.2984837 1.1489142 0.7418921
+H -1.1824208 2.3497756 1.1098888
+C -1.8733496 -0.8116330 -0.5516843
+H -1.6823520 -1.3000594 -1.5255407
+H -3.1164894 -1.0616754 -0.2627943
+22
+-388.100818410     xinge                    runpoint      3     runisomer      12     341.844
+C 1.9166888 -0.7101672 0.5322541
+H 1.6199623 -0.9142433 1.4397944
+H 2.9374013 -1.0629741 0.2149214
+C 0.6595570 0.0707135 -1.3159596
+H 0.2437448 0.1121236 -2.3529799
+C 0.7652981 -1.0718313 -0.5004184
+H 0.8003755 -2.3100465 -0.7724786
+C 1.2940712 1.2136979 -0.6883773
+H 1.2608970 2.1550067 -1.2751232
+C 1.9940860 0.8036988 0.4170162
+H 2.6169242 1.3393225 1.0280626
+C -0.7946301 -0.0094776 1.4558301
+C -0.9718119 -1.1290310 0.5170538
+C -1.7260071 0.7512128 -0.5676909
+H -0.2953955 -0.1206228 2.5076478
+H -0.8383505 -2.1680183 0.8497762
+H -2.0892903 1.5208580 -1.2892152
+C -1.2862841 1.1501406 0.7336302
+H -1.1426186 2.3436572 1.0945766
+C -1.8767590 -0.8084861 -0.5541101
+H -1.6834124 -1.3139897 -1.5317346
+H -3.1231530 -1.0688150 -0.2610625
+22
+-388.122104906 xinge    runpoint 2  runisomer  12
+C 1.9098 -0.707432 0.531725
+H 1.68571 -0.941126 1.46433
+H 2.91572 -1.10703 0.205779
+C 0.649481 0.084403 -1.30898
+H 0.282002 0.104491 -2.35224
+C 0.771044 -1.06925 -0.498648
+H 0.772937 -2.24638 -0.72916
+C 1.28673 1.19946 -0.697831
+H 1.25722 2.24321 -1.21619
+C 1.99357 0.793986 0.422363
+H 2.66102 1.39951 1.03744
+C -0.792667 -0.012647 1.45615
+C -0.965744 -1.12998 0.521816
+C -1.73007 0.74911 -0.570524
+H -0.338273 -0.133715 2.4549
+H -0.806543 -2.15671 0.870306
+H -2.12205 1.49308 -1.29283
+C -1.27363 1.15253 0.72561
+H -1.1076 2.30293 1.06922
+C -1.88352 -0.804016 -0.55777
+H -1.68664 -1.32445 -1.53067
+H -3.09665 -1.07033 -0.265296
+22
+-388.171242 xinge    runpoint 1  runisomer  12
+C 1.9035474 -0.7034874 0.5273262
+H 1.7443978 -0.9853712 1.5322084
+H 2.8850628 -1.1524769 0.1994893
+C 0.6388335 0.0976228 -1.3032288
+H 0.3209230 0.0969102 -2.3441904
+C 0.7778305 -1.0684583 -0.4960903
+H 0.7437240 -2.1540030 -0.6891656
+C 1.2805698 1.1864123 -0.7075342
+H 1.2542348 2.3136736 -1.1445243
+C 1.9925186 0.7848363 0.4266695
+H 2.7021866 1.4594732 1.0462301
+C -0.7917624 -0.0158947 1.4548687
+C -0.9578615 -1.1310294 0.5288332
+C -1.7338551 0.7473034 -0.5721152
+H -0.3844030 -0.1423730 2.3955839
+H -0.7794995 -2.1431529 0.8914077
+H -2.1537859 1.4568129 -1.2933229
+C -1.2605997 1.1555686 0.7177391
+H -1.0779747 2.2332844 1.0355507
+C -1.8931596 -0.7986151 -0.5623450
+H -1.6920153 -1.3303490 -1.5221916
+H -3.0396271 -1.0662492 -0.2750582
+22
+-388.171242 xinge    runpoint 1  runisomer  12
+C 1.9035474 -0.7034874 0.5273262
+H 1.7443978 -0.9853712 1.5322084
+H 2.8850628 -1.1524769 0.1994893
+C 0.6388335 0.0976228 -1.3032288
+H 0.3209230 0.0969102 -2.3441904
+C 0.7778305 -1.0684583 -0.4960903
+H 0.7437240 -2.1540030 -0.6891656
+C 1.2805698 1.1864123 -0.7075342
+H 1.2542348 2.3136736 -1.1445243
+C 1.9925186 0.7848363 0.4266695
+H 2.7021866 1.4594732 1.0462301
+C -0.7917624 -0.0158947 1.4548687
+C -0.9578615 -1.1310294 0.5288332
+C -1.7338551 0.7473034 -0.5721152
+H -0.3844030 -0.1423730 2.3955839
+H -0.7794995 -2.1431529 0.8914077
+H -2.1537859 1.4568129 -1.2933229
+C -1.2605997 1.1555686 0.7177391
+H -1.0779747 2.2332844 1.0355507
+C -1.8931596 -0.7986151 -0.5623450
+H -1.6920153 -1.3303490 -1.5221916
+H -3.0396271 -1.0662492 -0.2750582
+22
+-388.122104906 xinge    runpoint 2  runisomer  12
+C 1.89766 -0.69938 0.521834
+H 1.80039 -1.03774 1.61216
+H 2.84757 -1.19688 0.194209
+C 0.62766 0.109667 -1.29856
+H 0.357244 0.0898098 -2.33392
+C 0.785306 -1.0676 -0.49237
+H 0.71375 -2.05386 -0.658164
+C 1.27612 1.17589 -0.716619
+H 1.25132 2.35657 -1.06215
+C 1.99167 0.777341 0.430369
+H 2.72945 1.50723 1.04541
+C -0.79274 -0.0188642 1.44999
+C -0.948553 -1.13184 0.537631
+C -1.73721 0.745542 -0.572311
+H -0.422407 -0.148647 2.35411
+H -0.757871 -2.12983 0.912849
+H -2.18478 1.41598 -1.2927
+C -1.24742 1.15806 0.709717
+H -1.05278 2.14881 0.997781
+C -1.90483 -0.792565 -0.567353
+H -1.69889 -1.33159 -1.5084
+H -2.95966 -1.05752 -0.288719
+22
+-388.107542844     xinge                    runpoint      3     runisomer      12     355.599
+C 1.8921531 -0.6961075 0.5175225
+H 1.8539404 -1.0889740 1.6788420
+H 2.8064198 -1.2384585 0.1882503
+C 0.6160098 0.1198775 -1.2946928
+H 0.3878758 0.0833169 -2.3275276
+C 0.7932905 -1.0631902 -0.4869697
+H 0.6815488 -1.9860887 -0.6440753
+C 1.2738416 1.1688225 -0.7241194
+H 1.2478837 2.3673150 -0.9734779
+C 1.9913135 0.7721244 0.4335118
+H 2.7375574 1.5358346 1.0314673
+C -0.7962512 -0.0211684 1.4397310
+C -0.9382735 -1.1321239 0.5476408
+C -1.7399988 0.7435400 -0.5709792
+H -0.4425062 -0.1549282 2.3535007
+H -0.7418235 -2.1193703 0.9346925
+H -2.2157494 1.3751509 -1.2934916
+C -1.2345800 1.1577780 0.7009124
+H -1.0279302 2.0769109 0.9639504
+C -1.9168881 -0.7858991 -0.5723691
+H -1.7060634 -1.3290248 -1.4931679
+H -2.8740226 -1.0474090 -0.3020197
+22
+-388.070232391     xinge                    runpoint      4     runisomer      12     266.496
+C 1.8871908 -0.6943208 0.5155499
+H 1.9028171 -1.1330567 1.7197869
+H 2.7652273 -1.2760254 0.1803354
+C 0.6039331 0.1278013 -1.2914101
+H 0.4106694 0.0772540 -2.3295881
+C 0.8018045 -1.0520638 -0.4795061
+H 0.6428702 -1.9880755 -0.6534609
+C 1.2740896 1.1656695 -0.7291342
+H 1.2433945 2.3459664 -0.8840097
+C 1.9915248 0.7694221 0.4359509
+H 2.7251642 1.5422321 1.0042843
+C -0.8020014 -0.0226964 1.4245931
+C -0.9274982 -1.1317742 0.5582573
+C -1.7421374 0.7410738 -0.5681384
+H -0.4454863 -0.1604608 2.3922508
+H -0.7312633 -2.1136064 0.9569862
+H -2.2471411 1.3382133 -1.2975368
+C -1.2228409 1.1519621 0.6905191
+H -0.9962093 2.0524617 0.9440784
+C -1.9265197 -0.7782473 -0.5773119
+H -1.7121406 -1.3241339 -1.4811089
+H -2.8141696 -1.0433495 -0.3062826
+22
+-388.059493109     xinge                    runpoint      5     runisomer      12     238.941
+C 1.8830225 -0.6943462 0.5163958
+H 1.9443233 -1.1665299 1.7305291
+H 2.7274798 -1.3087662 0.1695200
+C 0.5915012 0.1332943 -1.2887176
+H 0.4247906 0.0713351 -2.3407519
+C 0.8103548 -1.0357074 -0.4704372
+H 0.5992341 -2.0441444 -0.6832720
+C 1.2770152 1.1663309 -0.7309384
+H 1.2373250 2.2977955 -0.7996755
+C 1.9921914 0.7691160 0.4374161
+H 2.6940506 1.5267611 0.9663080
+C -0.8089533 -0.0236220 1.4071472
+C -0.9166690 -1.1309336 0.5689015
+C -1.7437168 0.7380501 -0.5640889
+H -0.4404860 -0.1615356 2.4462834
+H -0.7261110 -2.1128456 0.9794631
+H -2.2782911 1.3073519 -1.3047652
+C -1.2125973 1.1401891 0.6783885
+H -0.9547406 2.0849250 0.9407570
+C -1.9308513 -0.7690948 -0.5823425
+H -1.7160357 -1.3183733 -1.4762260
+H -2.8124286 -1.0544225 -0.2914319
+22
+-388.079785854     xinge                    runpoint      6     runisomer      12     284.248
+C 1.8799326 -0.6962924 0.5202186
+H 1.9759680 -1.1874256 1.7105546
+H 2.6960825 -1.3359416 0.1550743
+C 0.5788631 0.1364990 -1.2868434
+H 0.4304820 0.0654044 -2.3574811
+C 0.8178032 -1.0181063 -0.4608240
+H 0.5594807 -2.1105269 -0.7237230
+C 1.2825637 1.1699131 -0.7290681
+H 1.2289698 2.2353670 -0.7260853
+C 1.9929821 0.7706445 0.4374790
+H 2.6498282 1.4941920 0.9229715
+C -0.8161068 -0.0241123 1.3900619
+C -0.9061592 -1.1299949 0.5790634
+C -1.7450070 0.7345171 -0.5594309
+H -0.4358614 -0.1550641 2.4919705
+H -0.7263864 -2.1158381 1.0013870
+H -2.3071768 1.2829738 -1.3130419
+C -1.2034112 1.1253958 0.6653270
+H -0.9103502 2.1459225 0.9460237
+C -1.9300379 -0.7588146 -0.5869768
+H -1.7174183 -1.3125403 -1.4805917
+H -2.8650186 -1.0799349 -0.2579782
+22
+-388.085997561     xinge                    runpoint      7     runisomer      12     298.526
+C 1.8782242 -0.7001373 0.5269543
+H 1.9956059 -1.1947828 1.6618084
+H 2.6730312 -1.3566221 0.1364352
+C 0.5662811 0.1377475 -1.2860506
+H 0.4285145 0.0595215 -2.3740808
+C 0.8231153 -1.0019950 -0.4516119
+H 0.5311626 -2.1586588 -0.7663862
+C 1.2905055 1.1745620 -0.7234297
+H 1.2170721 2.1805664 -0.6672245
+C 1.9931742 0.7728157 0.4354531
+H 2.6038427 1.4560789 0.8839780
+C -0.8227677 -0.0241975 1.3752504
+C -0.8962743 -1.1294992 0.5882884
+C -1.7463747 0.7306245 -0.5549194
+H -0.4362283 -0.1398120 2.5153595
+H -0.7320564 -2.1204081 1.0216520
+H -2.3310293 1.2644987 -1.3192041
+C -1.1946686 1.1108855 0.6522523
+H -0.8717165 2.2036533 0.9511552
+C -1.9267104 -0.7487239 -0.5901280
+H -1.7169890 -1.3062623 -1.4934756
+H -2.9383221 -1.1092148 -0.2172889
+22
+-388.061867015     xinge                    runpoint      8     runisomer      12     240.715
+C 1.8781658 -0.7057366 0.5362098
+H 2.0016479 -1.1890327 1.5894262
+H 2.6592947 -1.3696035 0.1132737
+C 0.5541067 0.1374709 -1.2864711
+H 0.4197927 0.0538858 -2.3852239
+C 0.8256092 -0.9886996 -0.4434590
+H 0.5181258 -2.1765002 -0.8058004
+C 1.3004955 1.1779535 -0.7143889
+H 1.1996010 2.1594890 -0.6240625
+C 1.9916335 0.7737991 0.4304240
+H 2.5732669 1.4312074 0.8632302
+C -0.8284910 -0.0238080 1.3639333
+C -0.8872775 -1.1299943 0.5961758
+C -1.7481776 0.7265454 -0.5512751
+H -0.4433884 -0.1159017 2.5104737
+H -0.7428747 -2.1243843 1.0391168
+H -2.3473288 1.2512610 -1.3204679
+C -1.1860131 1.0988076 0.6397850
+H -0.8441687 2.2397233 0.9511807
+C -1.9229539 -0.7400998 -0.5910813
+H -1.7163045 -1.2980579 -1.5115279
+H -3.0046846 -1.1329975 -0.1797511
+22
+-388.035971485     xinge                    runpoint      9     runisomer      12     178.012
+C 1.8798961 -0.7127167 0.5469343
+H 1.9936977 -1.1736832 1.5050507
+H 2.6548548 -1.3735461 0.0857245
+C 0.5427190 0.1361120 -1.2880154
+H 0.4051746 0.0487127 -2.3875769
+C 0.8249011 -0.9788169 -0.4367978
+H 0.5216719 -2.1604977 -0.8384716
+C 1.3120210 1.1789756 -0.7026506
+H 1.1751561 2.1835385 -0.5958027
+C 1.9876247 0.7720689 0.4218936
+H 2.5715584 1.4349784 0.8718543
+C -0.8330219 -0.0228246 1.3567671
+C -0.8793938 -1.1318912 0.6023821
+C -1.7506613 0.7224140 -0.5490388
+H -0.4573043 -0.0842726 2.4768765
+H -0.7583086 -2.1263820 1.0529543
+H -2.3546046 1.2430415 -1.3154284
+C -1.1773093 1.0903429 0.6282993
+H -0.8300763 2.2462078 0.9439842
+C -1.9197394 -0.7338342 -0.5896727
+H -1.7171274 -1.2861174 -1.5302004
+H -3.0500006 -1.1465910 -0.1511527
+22
+-388.035945928     xinge                    runpoint      10     runisomer      12     174.476
+C 1.8833069 -0.7202078 0.5568646
+H 1.9735805 -1.1585729 1.4326325
+H 2.6587966 -1.3672320 0.0548074
+C 0.5324732 0.1340887 -1.2903606
+H 0.3854150 0.0441533 -2.3804775
+C 0.8208427 -0.9725815 -0.4318907
+H 0.5415634 -2.1113412 -0.8621099
+C 1.3242041 1.1787481 -0.6890436
+H 1.1457006 2.2380148 -0.5827441
+C 1.9820527 0.7678589 0.4108018
+H 2.5938374 1.4624366 0.9069411
+C -0.8363049 -0.0211215 1.3537903
+C -0.8727981 -1.1353607 0.6066351
+C -1.7538887 0.7183059 -0.5484807
+H -0.4762275 -0.0464330 2.4194092
+H -0.7775630 -2.1262297 1.0628599
+H -2.3528333 1.2402530 -1.3044905
+C -1.1685557 1.0860148 0.6180040
+H -0.8300112 2.2212455 0.9290562
+C -1.9174322 -0.7304810 -0.5860250
+H -1.7208281 -1.2692109 -1.5453602
+H -3.0683998 -1.1482580 -0.1341536
+22
+-388.047279869     xinge                    runpoint      11     runisomer      12     201.894
+C 1.8880895 -0.7267570 0.5625566
+H 1.9450511 -1.1605637 1.4079116
+H 2.6694537 -1.3498747 0.0228247
+C 0.5236895 0.1318084 -1.2929593
+H 0.3611124 0.0402554 -2.3660147
+C 0.8134973 -0.9699156 -0.4288357
+H 0.5762482 -2.0334053 -0.8756606
+C 1.3358491 1.1792735 -0.6745938
+H 1.1161405 2.2984090 -0.5853869
+C 1.9769391 0.7625738 0.3992568
+H 2.6229900 1.4948450 0.9548732
+C -0.8385568 -0.0185883 1.3541925
+C -0.8676091 -1.1402961 0.6087601
+C -1.7577139 0.7142236 -0.5495693
+H -0.4959549 -0.0042509 2.3503481
+H -0.7996765 -2.1249801 1.0690859
+H -2.3434911 1.2439133 -1.2898738
+C -1.1598618 1.0857784 0.6089625
+H -0.8431019 2.1676674 0.9071132
+C -1.9161812 -0.7303205 -0.5803247
+H -1.7280978 -1.2472451 -1.5543294
+H -3.0580935 -1.1377895 -0.1297395
+22
+-388.058411969     xinge                    runpoint      12     runisomer      12     232.553
+C 1.8940863 -0.7315393 0.5619956
+H 1.9099867 -1.1888010 1.4484085
+H 2.6847775 -1.3214926 -0.0068357
+C 0.5166445 0.1296811 -1.2950910
+H 0.3326505 0.0369899 -2.3485643
+C 0.8031473 -0.9701899 -0.4274838
+H 0.6224000 -1.9374022 -0.8806445
+C 1.3457132 1.1821120 -0.6605768
+H 1.0915729 2.3462464 -0.6027359
+C 1.9740845 0.7573299 0.3894573
+H 2.6448039 1.5167546 1.0027661
+C -0.8403575 -0.0151855 1.3560861
+C -0.8638718 -1.1463547 0.6086939
+C -1.7617962 0.7101130 -0.5520074
+H -0.5087789 0.0407229 2.2920650
+H -0.8236575 -2.1245167 1.0722937
+H -2.3292197 1.2554078 -1.2751394
+C -1.1515010 1.0888536 0.6010373
+H -0.8664569 2.0949162 0.8806252
+C -1.9160521 -0.7333744 -0.5727356
+H -1.7388710 -1.2213970 -1.5563134
+H -3.0198530 -1.1159743 -0.1377889
+22
+-388.072036396     xinge                    runpoint      13     runisomer      12     263.564
+C 1.9012487 -0.7355420 0.5569270
+H 1.8686902 -1.2304168 1.5274078
+H 2.7029661 -1.2833131 -0.0306410
+C 0.5115431 0.1281156 -1.2960151
+H 0.3002421 0.0343256 -2.3334222
+C 0.7903296 -0.9717396 -0.4271555
+H 0.6743365 -1.8460060 -0.8845563
+C 1.3527326 1.1881411 -0.6483058
+H 1.0758097 2.3715058 -0.6325031
+C 1.9746427 0.7526380 0.3831347
+H 2.6518415 1.5202385 1.0424394
+C -0.8424938 -0.0110306 1.3570466
+C -0.8615381 -1.1530872 0.6064778
+C -1.7656902 0.7059138 -0.5553620
+H -0.5051676 0.0883645 2.2712329
+H -0.8486063 -2.1268006 1.0732677
+H -2.3129627 1.2758524 -1.2640789
+C -1.1440314 1.0933511 0.5937665
+H -0.8938863 2.0239962 0.8552401
+C -1.9169661 -0.7393833 -0.5634157
+H -1.7523611 -1.1939528 -1.5524215
+H -2.9576854 -1.0848340 -0.1567810
+22
+-388.068592590     xinge                    runpoint      14     runisomer      12     256.308
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
+-388.091222418     xinge                    runpoint      47     runisomer      12     316.966
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+-388.094214489     xinge                    runpoint      76     runisomer      12     326.782
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+22
+-388.078827914     xinge                    runpoint      77     runisomer      12     288.691
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+22
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+22
+-388.094424562     xinge                    runpoint      79     runisomer      12     327.141
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+22
+-388.109590958     xinge                    runpoint      80     runisomer      12     362.228
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+22
+-388.106243971     xinge                    runpoint      81     runisomer      12     354.084
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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diff --git a/scripts/TrajectoriesPreparation/Truncation/TDD_r2p_1_dele/ntraj1.xyz b/scripts/TrajectoriesPreparation/Processing/TDD_r2pB/ntraj3.xyz
similarity index 69%
rename from scripts/TrajectoriesPreparation/Truncation/TDD_r2p_1_dele/ntraj1.xyz
rename to scripts/TrajectoriesPreparation/Processing/TDD_r2pB/ntraj3.xyz
index b604dd8..7d43dd6 100644
--- a/scripts/TrajectoriesPreparation/Truncation/TDD_r2p_1_dele/ntraj1.xyz
+++ b/scripts/TrajectoriesPreparation/Processing/TDD_r2pB/ntraj3.xyz
@@ -1,4 +1,4396 @@
 22
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+-388.100632870     xinge                    runpoint      285     runisomer      10     326.904
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
 -388.110752163     xinge                    runpoint      117     runisomer      10     353.621
 C 2.6558417 -0.7096572 0.2224233
 H 2.1696093 -1.3445350 1.1007851
@@ -10006,27 +14398,3 @@ H -1.1496911 2.3776000 0.4158219
 C -1.8277730 -0.8073803 -0.2936787
 H -1.5977004 -1.0610891 -1.4630258
 H -2.7480295 -1.3649817 0.1113140
-22
--388.098889321     xinge                    runpoint      301     runisomer      10     320.235
-C 1.9204037 -0.8418586 0.5549653
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-H 3.0029590 -0.9033647 0.3893434
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diff --git a/scripts/TrajectoriesPreparation/Truncation/TDD_r2p_1_dele/ntraj2.xyz b/scripts/TrajectoriesPreparation/Processing/TDD_r2pB/ntraj4.xyz
similarity index 66%
rename from scripts/TrajectoriesPreparation/Truncation/TDD_r2p_1_dele/ntraj2.xyz
rename to scripts/TrajectoriesPreparation/Processing/TDD_r2pB/ntraj4.xyz
index 4ed172d..71adcf9 100644
--- a/scripts/TrajectoriesPreparation/Truncation/TDD_r2p_1_dele/ntraj2.xyz
+++ b/scripts/TrajectoriesPreparation/Processing/TDD_r2pB/ntraj4.xyz
@@ -1,4 +1,4780 @@
 22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+-388.086835619     xinge                    runpoint      111     runisomer      105     305.908
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+-388.103571524     xinge                    runpoint      110     runisomer      105     344.902
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+22
 -388.089259628     xinge                    runpoint      101     runisomer      105     311.823
 C 2.7472734 -0.7712590 0.1829040
 H 2.1919848 -1.4090726 0.8697004
@@ -9622,27 +14398,3 @@ H -1.2313948 2.2866312 0.5400254
 C -1.9626757 -0.7662999 -0.2618749
 H -1.9212436 -1.3941153 -1.3123912
 H -2.5516820 -1.2671244 0.4124269
-22
--388.096210936     xinge                    runpoint      301     runisomer      105     324.293
-C 1.8181069 -0.9283560 0.6029649
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-H 2.7955811 -1.1718029 0.0791988
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-C 1.3143933 1.1597742 -0.7113892
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-C 1.3730206 0.5976084 0.8124621
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-C -0.5370673 -0.9168090 0.4012953
-C -2.1593595 0.6702101 -0.4228557
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-H -2.9560019 1.1860809 -0.9177368
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-H -2.5551555 -1.2151504 0.3877176
diff --git a/scripts/TrajectoriesPreparation/Processing/TDD_r2r/ntraj5.xyz b/scripts/TrajectoriesPreparation/Processing/TDD_r2r/ntraj5.xyz
new file mode 100644
index 0000000..7e8b152
--- /dev/null
+++ b/scripts/TrajectoriesPreparation/Processing/TDD_r2r/ntraj5.xyz
@@ -0,0 +1,14400 @@
+22
+-388.115386027     xinge                    runpoint      300     runisomer      121     363.116
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+H 5.1503589 -0.6744166 -0.1119989
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
+-388.106267548     xinge                    runpoint      283     runisomer      121     340.633
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
+-388.113540884     xinge                    runpoint      87     runisomer      121     353.594
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+22
+-388.115052929     xinge                    runpoint      86     runisomer      121     359.781
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+22
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+22
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+22
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+22
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+22
+-388.107813314     xinge                    runpoint      81     runisomer      121     345.347
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
+-388.115419231     xinge                    runpoint      65     runisomer      121     358.732
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+22
+-388.114984118     xinge                    runpoint      64     runisomer      121     359.062
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+H -1.5420100 -1.1664257 -1.6566757
+H -2.8733476 -1.2799201 -0.3220948
+22
+-388.095383954     xinge                    runpoint      13     runisomer      121     303.47
+C 1.9050416 -0.8131805 0.5237720
+H 1.3826878 -1.1716882 1.3799233
+H 2.8222402 -1.3246763 0.3512864
+C 0.8118379 0.1319110 -1.3986181
+H 0.0797904 0.3267629 -2.2390999
+C 0.7429413 -1.0571068 -0.5995388
+H 0.8159553 -2.0739738 -0.9868556
+C 1.4831857 1.1654281 -0.7222483
+H 1.1923879 2.2611947 -0.9598990
+C 1.9852554 0.7012668 0.5701281
+H 2.5724764 1.3912038 1.4190295
+C -0.7181759 0.1112925 1.4289898
+C -0.8073232 -0.9761094 0.5216409
+C -2.1166844 0.6657728 -0.4171428
+H -0.1538342 0.0375467 2.3383492
+H -0.5910306 -2.0120510 1.0408584
+H -2.6754033 1.1994034 -1.2147385
+C -1.3520054 1.1821424 0.5832014
+H -1.4429188 2.2558781 0.8596007
+C -1.8979184 -0.8477871 -0.4954287
+H -1.5440027 -1.1454677 -1.5981798
+H -2.8889644 -1.2698963 -0.3277104
+22
+-388.060264984     xinge                    runpoint      12     runisomer      121     218.493
+C 1.8965064 -0.8110922 0.5200861
+H 1.4123030 -1.1903491 1.3916311
+H 2.8954565 -1.3562972 0.3886414
+C 0.8083388 0.1289964 -1.4070858
+H 0.1039402 0.3091669 -2.2091401
+C 0.7317963 -1.0543237 -0.6021514
+H 0.8502866 -2.0702438 -0.9661453
+C 1.4873248 1.1757130 -0.7139766
+H 1.2344145 2.1467395 -0.9461477
+C 1.9886185 0.7035417 0.5652172
+H 2.5503454 1.3684852 1.3942247
+C -0.7166619 0.1049904 1.4378458
+C -0.8102603 -0.9713635 0.5195335
+C -2.1180980 0.6590101 -0.4200811
+H -0.1376484 0.0395797 2.3537534
+H -0.6145450 -1.9267484 1.0185495
+H -2.6675843 1.2422626 -1.1903826
+C -1.3545515 1.1828396 0.5744443
+H -1.4912751 2.2314738 0.8905079
+C -1.8858911 -0.8488651 -0.4972445
+H -1.5554220 -1.1210474 -1.5174518
+H -2.9033397 -1.2680027 -0.3291238
+22
+-388.028460119     xinge                    runpoint      11     runisomer      121     144.325
+C 1.8876274 -0.8090025 0.5157306
+H 1.4464887 -1.2135568 1.4143960
+H 2.9565103 -1.3819132 0.4231394
+C 0.8046345 0.1258694 -1.4148793
+H 0.1315446 0.2929278 -2.1836589
+C 0.7233845 -1.0507382 -0.6036701
+H 0.8754750 -2.0675909 -0.9494205
+C 1.4913710 1.1834771 -0.7033266
+H 1.2787427 2.0557318 -0.9380128
+C 1.9921546 0.7071198 0.5593309
+H 2.5145542 1.3292578 1.3492554
+C -0.7158255 0.0999013 1.4437412
+C -0.8120382 -0.9688145 0.5187083
+C -2.1186438 0.6524497 -0.4238745
+H -0.1251257 0.0483037 2.3684074
+H -0.6415509 -1.8444987 0.9919817
+H -2.6566962 1.2809267 -1.1591150
+C -1.3578441 1.1838940 0.5681091
+H -1.5348675 2.2034769 0.9193884
+C -1.8750105 -0.8486003 -0.4998940
+H -1.5704885 -1.0987589 -1.4327785
+H -2.9105900 -1.2719879 -0.3268482
+22
+-388.047432475     xinge                    runpoint      10     runisomer      121     184.573
+C 1.8792784 -0.8074102 0.5111440
+H 1.4848316 -1.2384353 1.4437271
+H 2.9944606 -1.3956036 0.4532623
+C 0.8019084 0.1225452 -1.4205498
+H 0.1509288 0.2815407 -2.1767603
+C 0.7179501 -1.0464603 -0.6039915
+H 0.8901789 -2.0668360 -0.9376639
+C 1.4961568 1.1833878 -0.6894846
+H 1.3119228 2.0486559 -0.9511518
+C 1.9953710 0.7112039 0.5519009
+H 2.4720285 1.2815133 1.2939620
+C -0.7156428 0.0963296 1.4467588
+C -0.8129867 -0.9661286 0.5182104
+C -2.1181855 0.6464260 -0.4282967
+H -0.1184534 0.0630259 2.3785162
+H -0.6655907 -1.7962533 0.9756797
+H -2.6443803 1.3136254 -1.1235101
+C -1.3618269 1.1848490 0.5644929
+H -1.5734481 2.1760647 0.9459441
+C -1.8667089 -0.8463976 -0.5008092
+H -1.5783144 -1.0881712 -1.3776298
+H -2.9066252 -1.2799991 -0.3214062
+22
+-388.070498705     xinge                    runpoint      9     runisomer      121     242.87
+C 1.8718165 -0.8065972 0.5069662
+H 1.5269135 -1.2613512 1.4733933
+H 3.0049939 -1.3950195 0.4767160
+C 0.8009205 0.1190524 -1.4231383
+H 0.1546976 0.2771901 -2.1975467
+C 0.7156178 -1.0417380 -0.6030662
+H 0.8934017 -2.0675749 -0.9312302
+C 1.5013260 1.1750790 -0.6728574
+H 1.3350541 2.1295510 -0.9882616
+C 1.9973621 0.7143350 0.5417953
+H 2.4354886 1.2402614 1.2473979
+C -0.7161032 0.0945313 1.4469956
+C -0.8133696 -0.9612506 0.5170947
+C -2.1165532 0.6412065 -0.4330281
+H -0.1189870 0.0827751 2.3815722
+H -0.6816128 -1.8085459 0.9830541
+H -2.6329583 1.3397561 -1.0871250
+C -1.3664409 1.1852511 0.5637601
+H -1.6070944 2.1531884 0.9702288
+C -1.8621343 -0.8416580 -0.4974964
+H -1.5682990 -1.0986201 -1.3841082
+H -2.8898841 -1.2908657 -0.3131704
+22
+-388.073029500     xinge                    runpoint      8     runisomer      121     251.116
+C 1.8654250 -0.8067334 0.5037949
+H 1.5712516 -1.2788293 1.4976890
+H 2.9875278 -1.3797635 0.4910655
+C 0.8014582 0.1155823 -1.4228791
+H 0.1465626 0.2791455 -2.2418075
+C 0.7164096 -1.0369129 -0.6008897
+H 0.8845314 -2.0686005 -0.9299852
+C 1.5055936 1.1637838 -0.6557834
+H 1.3600660 2.2387961 -1.0314567
+C 1.9971137 0.7147068 0.5277476
+H 2.4202690 1.2238186 1.2337421
+C -0.7172360 0.0946925 1.4445315
+C -0.8129100 -0.9550706 0.5159287
+C -2.1135957 0.6370230 -0.4377215
+H -0.1269146 0.1064437 2.3768479
+H -0.6912477 -1.8720476 1.0089804
+H -2.6249935 1.3596349 -1.0538106
+C -1.3716378 1.1847598 0.5659794
+H -1.6359180 2.1374895 0.9922362
+C -1.8610684 -0.8347211 -0.4909379
+H -1.5434641 -1.1280358 -1.4431275
+H -2.8615516 -1.3041880 -0.3021340
+22
+-388.058942075     xinge                    runpoint      7     runisomer      121     217.211
+C 1.8601976 -0.8078868 0.5020295
+H 1.6151370 -1.2882235 1.5129479
+H 2.9442449 -1.3508360 0.4939299
+C 0.8026670 0.1124821 -1.4209002
+H 0.1375410 0.2845766 -2.2954432
+C 0.7202435 -1.0323523 -0.5975079
+H 0.8634777 -2.0684552 -0.9334794
+C 1.5081895 1.1534231 -0.6405087
+H 1.3919930 2.3338849 -1.0663638
+C 1.9946827 0.7116305 0.5102328
+H 2.4304959 1.2372015 1.2600961
+C -0.7191209 0.0969130 1.4394155
+C -0.8111340 -0.9503263 0.5161662
+C -2.1092299 0.6340919 -0.4420806
+H -0.1411869 0.1329417 2.3655274
+H -0.6989786 -1.9542573 1.0368508
+H -2.6227105 1.3738971 -1.0269082
+C -1.3773992 1.1832135 0.5711558
+H -1.6597626 2.1296476 1.0115453
+C -1.8622850 -0.8266581 -0.4844053
+H -1.5161610 -1.1653982 -1.5179904
+H -2.8253373 -1.3203809 -0.2880243
+22
+-388.043702225     xinge                    runpoint      6     runisomer      121     179.756
+C 1.8560286 -0.8099564 0.5018218
+H 1.6550904 -1.2881428 1.5181232
+H 2.8809706 -1.3110754 0.4830862
+C 0.8037547 0.1100922 -1.4183774
+H 0.1376300 0.2904917 -2.3441593
+C 0.7269240 -1.0283884 -0.5930126
+H 0.8308214 -2.0658985 -0.9410617
+C 1.5087147 1.1459086 -0.6287650
+H 1.4306412 2.3971525 -1.0866404
+C 1.9915667 0.7060294 0.4922135
+H 2.4544364 1.2663568 1.3067322
+C -0.7218760 0.1011873 1.4316643
+C -0.8078267 -0.9490491 0.5187183
+C -2.1034782 0.6326358 -0.4459158
+H -0.1596998 0.1613263 2.3504903
+H -0.7073472 -2.0294247 1.0548745
+H -2.6274188 1.3827810 -1.0085648
+C -1.3837431 1.1806155 0.5792382
+H -1.6780995 2.1284970 1.0272991
+C -1.8645832 -0.8183625 -0.4802499
+H -1.4956550 -1.2013861 -1.5814131
+H -2.7867608 -1.3405934 -0.2705737
+22
+-388.043543031     xinge                    runpoint      5     runisomer      121     181.774
+C 1.8523285 -0.8125089 0.5030960
+H 1.6875678 -1.2786896 1.5147605
+H 2.8099124 -1.2665120 0.4565500
+C 0.8042707 0.1086541 -1.4161019
+H 0.1524569 0.2946681 -2.3782655
+C 0.7361417 -1.0252694 -0.5875454
+H 0.7878780 -2.0601733 -0.9519342
+C 1.5069174 1.1422163 -0.6218962
+H 1.4741645 2.4224646 -1.0901499
+C 1.9894102 0.6990158 0.4769811
+H 2.4786486 1.2950357 1.3499493
+C -0.7256157 0.1074188 1.4213160
+C -0.8030520 -0.9521583 0.5237858
+C -2.0964877 0.6328897 -0.4491607
+H -0.1798171 0.1908892 2.3355805
+H -0.7169489 -2.0836503 1.0581027
+H -2.6391735 1.3857180 -0.9994440
+C -1.3907215 1.1770926 0.5900900
+H -1.6901821 2.1317914 1.0385211
+C -1.8670191 -0.8103892 -0.4794854
+H -1.4863605 -1.2306508 -1.6203891
+H -2.7517017 -1.3661252 -0.2496718
+22
+-388.072146674     xinge                    runpoint      4     runisomer      121     255.488
+C 1.8477197 -0.8146591 0.5056345
+H 1.7097718 -1.2615348 1.5065419
+H 2.7525875 -1.2276355 0.4123282
+C 0.8040738 0.1083006 -1.4144428
+H 0.1836777 0.2957039 -2.3929818
+C 0.7474822 -1.0231272 -0.5812956
+H 0.7366949 -2.0510229 -0.9651505
+C 1.5027203 1.1428631 -0.6207564
+H 1.5202990 2.4080673 -1.0765843
+C 1.9892370 0.6912449 0.4666927
+H 2.4952849 1.3134939 1.3753653
+C -0.7303786 0.1154354 1.4085291
+C -0.7970537 -0.9598631 0.5311445
+C -2.0885186 0.6350719 -0.4518493
+H -0.1992394 0.2211199 2.3242609
+H -0.7273915 -2.1104388 1.0455488
+H -2.6568147 1.3814952 -0.9988925
+C -1.3984106 1.1728338 0.6034575
+H -1.6953303 2.1371292 1.0445473
+C -1.8689355 -0.8031619 -0.4823209
+H -1.4898524 -1.2503329 -1.6300121
+H -2.7241677 -1.3971399 -0.2255930
+22
+-388.119692289     xinge                    runpoint      3     runisomer      121     372.436
+C 1.8404991 -0.8153527 0.5092159
+H 1.7203816 -1.2397399 1.4983648
+H 2.7337175 -1.2061699 0.3479484
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+C 0.7604193 -1.0219721 -0.5745201
+H 0.6799686 -2.0385214 -0.9795932
+C 1.4963286 1.1479532 -0.6255006
+H 1.5665765 2.3545064 -1.0467668
+C 1.9914097 0.6831275 0.4621950
+H 2.5010780 1.3172717 1.3767600
+C -0.7360499 0.1249841 1.3936939
+C -0.7901889 -0.9719425 0.5403479
+C -2.0798976 0.6393202 -0.4540704
+H -0.2168727 0.2515089 2.3181238
+H -0.7377896 -2.1076030 1.0183643
+H -2.6783276 1.3688692 -1.0054066
+C -1.4069005 1.1680575 0.6189438
+H -1.6931840 2.1426693 1.0453492
+C -1.8700149 -0.7971640 -0.4885202
+H -1.5061858 -1.2588826 -1.6094558
+H -2.7047529 -1.4314190 -0.1993051
+22
+-388.143099899 xinge    runpoint 2  runisomer  121
+C 1.83059 -0.8143 0.513487
+H 1.71985 -1.21726 1.49512
+H 2.75789 -1.20451 0.263351
+C 0.802172 0.110903 -1.41249
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+C 0.774315 -1.02171 -0.567548
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+C 1.99574 0.675074 0.463199
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+C -0.74233 0.135717 1.37748
+C -0.782886 -0.987781 0.550804
+C -2.07097 0.645623 -0.455932
+H -0.233099 0.281335 2.31622
+H -0.746912 -2.07684 0.979477
+H -2.70135 1.34725 -1.01713
+C -1.4163 1.163 0.635998
+H -1.68384 2.14752 1.04166
+C -1.87023 -0.792926 -0.497515
+H -1.53424 -1.25578 -1.56094
+H -2.69128 -1.46447 -0.172439
+22
+-388.171242 xinge    runpoint 1  runisomer  121
+C 1.8200809 -0.8121844 0.5176380
+H 1.7101268 -1.1980769 1.5002391
+H 2.8029416 -1.2137066 0.1663171
+C 0.8013567 0.1136787 -1.4108522
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+C 0.7884512 -1.0221916 -0.5607824
+H 0.5631345 -2.0042671 -1.0067926
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+C -0.7487784 0.1471514 1.3607333
+C -0.7756150 -1.0061543 0.5617485
+C -2.0620401 0.6537728 -0.4575398
+H -0.2492282 0.3096407 2.3157560
+H -0.7532184 -2.0261084 0.9343582
+H -2.7236667 1.3171116 -1.0322643
+C -1.4267348 1.1579245 0.6539336
+H -1.6678480 2.1518174 1.0348693
+C -1.8697493 -0.7908100 -0.5083373
+H -1.5712667 -1.2423281 -1.4912766
+H -2.6808772 -1.4910546 -0.1467914
+22
+-388.171242 xinge    runpoint 1  runisomer  121
+C 1.8200809 -0.8121844 0.5176380
+H 1.7101268 -1.1980769 1.5002391
+H 2.8029416 -1.2137066 0.1663171
+C 0.8013567 0.1136787 -1.4108522
+H 0.3466722 0.2768321 -2.3426085
+C 0.7884512 -1.0221916 -0.5607824
+H 0.5631345 -2.0042671 -1.0067926
+C 1.4792433 1.1684436 -0.6491719
+H 1.6499883 2.1561288 -0.9521033
+C 2.0015824 0.6674768 0.4685286
+H 2.4804824 1.2781628 1.3075264
+C -0.7487784 0.1471514 1.3607333
+C -0.7756150 -1.0061543 0.5617485
+C -2.0620401 0.6537728 -0.4575398
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+H -0.7532184 -2.0261084 0.9343582
+H -2.7236667 1.3171116 -1.0322643
+C -1.4267348 1.1579245 0.6539336
+H -1.6678480 2.1518174 1.0348693
+C -1.8697493 -0.7908100 -0.5083373
+H -1.5712667 -1.2423281 -1.4912766
+H -2.6808772 -1.4910546 -0.1467914
+22
+-388.143099899 xinge    runpoint 2  runisomer  121
+C 1.81116 -0.80979 0.52081
+H 1.69405 -1.18503 1.51398
+H 2.84467 -1.22432 0.0691351
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+C 0.802098 -1.02323 -0.554642
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+C 2.00796 0.660473 0.476322
+H 2.46086 1.24176 1.24899
+C -0.754875 0.158639 1.34438
+C -0.768843 -1.0248 0.572137
+C -2.05338 0.663355 -0.458992
+H -0.266601 0.335404 2.31355
+H -0.754995 -1.97482 0.892446
+H -2.74354 1.28011 -1.04929
+C -1.43837 1.15315 0.671972
+H -1.64613 2.15651 1.02682
+C -1.86894 -0.790668 -0.519304
+H -1.61167 -1.22388 -1.41612
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+22
+-388.108290325     xinge                    runpoint      3     runisomer      121     341.78
+C 1.8050138 -0.8076278 0.5226615
+H 1.6747684 -1.1791844 1.5328164
+H 2.8695785 -1.2313240 -0.0177740
+C 0.8031557 0.1214717 -1.4002859
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+C 0.8145833 -1.0246618 -0.5495064
+H 0.4657724 -1.9601010 -1.0227937
+C 1.4592760 1.1825633 -0.6781950
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+C 2.0135054 0.6536075 0.4841352
+H 2.4464908 1.2072715 1.1944673
+C -0.7601018 0.1693951 1.3292749
+C -0.7629700 -1.0402887 0.5806597
+C -2.0451691 0.6737905 -0.4603838
+H -0.2858906 0.3577369 2.3073328
+H -0.7507630 -1.9558270 0.8667734
+H -2.7598867 1.2388022 -1.0671189
+C -1.4513753 1.1490527 0.6893074
+H -1.6198165 2.1628128 1.0194001
+C -1.8684103 -0.7915290 -0.5276351
+H -1.6462203 -1.2129209 -1.3646956
+H -2.6625007 -1.5090735 -0.1042751
+22
+-388.061542382     xinge                    runpoint      4     runisomer      121     232.19
+C 1.8020851 -0.8060353 0.5233659
+H 1.6553188 -1.1800867 1.5508631
+H 2.8726148 -1.2328906 -0.0875701
+C 0.8061130 0.1263623 -1.3904863
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+C 0.8253434 -1.0263161 -0.5456408
+H 0.4323842 -1.9366328 -1.0244099
+C 1.4479433 1.1784848 -0.6896126
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+H 2.4511585 1.1913223 1.1665267
+C -0.7639999 0.1786141 1.3161081
+C -0.7582678 -1.0499527 0.5863901
+C -2.0375681 0.6844399 -0.4618130
+H -0.3067861 0.3760064 2.2964438
+H -0.7398102 -1.9939278 0.8660382
+H -2.7722827 1.1962518 -1.0850702
+C -1.4659480 1.1460895 0.7051801
+H -1.5900790 2.1715298 1.0141617
+C -1.8687404 -0.7919981 -0.5303632
+H -1.6660093 -1.2247059 -1.3690992
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
+-388.124387565     xinge                    runpoint      108     runisomer      121     388.363
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
+-388.082446551     xinge                    runpoint      123     runisomer      121     281.045
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+C -2.6147885 0.1222432 0.1337238
+H -3.3082295 0.7396158 3.4221109
+H -4.6254163 -0.9330337 2.6310133
+H -2.1964337 0.2062510 -0.8585065
+C -2.3287550 0.7807437 1.2500926
+H -1.3980371 1.3506200 1.0823252
+C -3.8977312 -0.6949287 0.3541941
+H -3.7160760 -1.8356858 0.1742491
+H -4.7381593 -0.1993161 -0.2736780
+22
+-388.115151914     xinge                    runpoint      292     runisomer      121     363.069
+C 3.6520416 -0.8656900 -0.4157116
+H 3.2555830 -1.8593206 -0.4624289
+H 4.4407137 -0.8957449 0.3909020
+C 3.3940755 0.4509140 -2.3344423
+H 3.3855751 0.9438291 -3.3247815
+C 4.0427734 -0.5212030 -1.8344361
+H 4.8184296 -1.2623514 -2.2451835
+C 2.4531983 0.9540135 -1.3655045
+H 1.7904722 1.9494142 -1.3401447
+C 2.5806684 0.2007842 -0.1294768
+H 2.0346687 0.1778036 0.7389704
+C -3.2041146 0.3551263 2.3595422
+C -4.0340033 -0.5071363 1.9585263
+C -2.6179941 0.1277797 0.1386947
+H -3.3092399 0.7699843 3.3791057
+H -4.6892166 -0.9559026 2.6588448
+H -2.2126392 0.1881483 -0.8710651
+C -2.3359248 0.7832938 1.2595281
+H -1.3888196 1.2840802 1.1064858
+C -3.9001594 -0.7006951 0.3613675
+H -3.7791173 -1.7880968 0.1968191
+H -4.7226016 -0.2264822 -0.2283390
+22
+-388.120411052     xinge                    runpoint      293     runisomer      121     374.494
+C 3.6544843 -0.8665943 -0.4161909
+H 3.3018387 -1.8819470 -0.4438134
+H 4.3983613 -0.9057186 0.3204407
+C 3.4199798 0.4483927 -2.3257597
+H 3.3815751 0.9234129 -3.3591850
+C 4.0439740 -0.5049877 -1.8382585
+H 4.8858659 -1.2683764 -2.2628052
+C 2.4533608 0.9542743 -1.3772563
+H 1.7879704 1.9472159 -1.3266553
+C 2.5974761 0.1937123 -0.1417235
+H 2.0134321 0.1712833 0.7711331
+C -3.2111438 0.3549167 2.3547941
+C -4.0544238 -0.5037759 1.9595210
+C -2.6232925 0.1321498 0.1429412
+H -3.3015802 0.7989590 3.3312779
+H -4.7641877 -0.9856145 2.6869835
+H -2.2253464 0.1723154 -0.8797780
+C -2.3415606 0.7859849 1.2681153
+H -1.3790896 1.2271700 1.1450073
+C -3.9020265 -0.7064789 0.3702899
+H -3.8443539 -1.7366835 0.2137370
+H -4.7053538 -0.2606031 -0.1780856
+22
+-388.104805594     xinge                    runpoint      294     runisomer      121     335.539
+C 3.6553523 -0.8662133 -0.4179983
+H 3.3407402 -1.9120881 -0.4249787
+H 4.3724357 -0.9125894 0.2599389
+C 3.4423380 0.4513596 -2.3210473
+H 3.3837054 0.8936013 -3.3818930
+C 4.0510446 -0.4959283 -1.8401071
+H 4.9335057 -1.2524449 -2.2770103
+C 2.4521673 0.9550828 -1.3842042
+H 1.8002719 1.9218086 -1.3214910
+C 2.6141076 0.1872883 -0.1568105
+H 1.9912635 0.1701464 0.8025197
+C -3.2157753 0.3577897 2.3515171
+C -4.0783157 -0.5034612 1.9584868
+C -2.6306536 0.1352009 0.1462668
+H -3.2868855 0.8288361 3.2880421
+H -4.8358316 -1.0117821 2.7025874
+H -2.2347108 0.1591518 -0.8819018
+C -2.3460201 0.7883642 1.2756499
+H -1.3640426 1.1835115 1.1967526
+C -3.9029565 -0.7109605 0.3817850
+H -3.9071402 -1.7033905 0.2216260
+H -4.6973967 -0.2935153 -0.1311828
+22
+-388.081466414     xinge                    runpoint      295     runisomer      121     280.722
+C 3.6532451 -0.8650885 -0.4228760
+H 3.3718873 -1.9442429 -0.4073957
+H 4.3845939 -0.9157564 0.2301160
+C 3.4603567 0.4607054 -2.3211050
+H 3.3930206 0.8550934 -3.3895550
+C 4.0647760 -0.4950729 -1.8396444
+H 4.9576974 -1.2134690 -2.2857965
+C 2.4501156 0.9559454 -1.3864163
+H 1.8245941 1.8777088 -1.3250456
+C 2.6293358 0.1816958 -0.1733037
+H 1.9776850 0.1740369 0.8189453
+C -3.2186607 0.3628890 2.3490133
+C -4.1055189 -0.5060101 1.9563012
+C -2.6399562 0.1368693 0.1486235
+H -3.2669579 0.8626184 3.2588965
+H -4.8953688 -1.0282271 2.6991310
+H -2.2407857 0.1488763 -0.8762184
+C -2.3494289 0.7901366 1.2819636
+H -1.3425726 1.1541286 1.2601599
+C -3.9024345 -0.7131323 0.3965438
+H -3.9647693 -1.7066003 0.2178186
+H -4.7096277 -0.3169642 -0.0953519
+22
+-388.084920650     xinge                    runpoint      296     runisomer      121     289.883
+C 3.6483085 -0.8639644 -0.4310252
+H 3.3955458 -1.9718549 -0.3919929
+H 4.4377107 -0.9143477 0.2337870
+C 3.4740202 0.4759408 -2.3256222
+H 3.4098646 0.8109468 -3.3835117
+C 4.0848388 -0.5019529 -1.8371038
+H 4.9585416 -1.1538787 -2.2884838
+C 2.4481054 0.9559490 -1.3842727
+H 1.8538419 1.8252789 -1.3366864
+C 2.6423218 0.1771239 -0.1902526
+H 1.9778675 0.1822031 0.8132182
+C -3.2207105 0.3692774 2.3468129
+C -4.1352463 -0.5107416 1.9536224
+C -2.6510045 0.1371890 0.1501374
+H -3.2433277 0.9016496 3.2487421
+H -4.9386213 -1.0321549 2.6745828
+H -2.2434529 0.1414540 -0.8633621
+C -2.3515754 0.7911721 1.2869640
+H -1.3184637 1.1376581 1.3329883
+C -3.9005365 -0.7133796 0.4144936
+H -4.0157315 -1.7439322 0.2029572
+H -4.7450640 -0.3272695 -0.0730137
+22
+-388.115374883     xinge                    runpoint      297     runisomer      121     362.889
+C 3.6426448 -0.8636352 -0.4409806
+H 3.4122262 -1.9893427 -0.3791568
+H 4.5112528 -0.9068560 0.2542399
+C 3.4840133 0.4953618 -2.3332387
+H 3.4337103 0.7660565 -3.3701821
+C 4.1098274 -0.5146758 -1.8331499
+H 4.9408998 -1.0800034 -2.2862432
+C 2.4474540 0.9537133 -1.3784324
+H 1.8759064 1.7816135 -1.3548881
+C 2.6525509 0.1737330 -0.2070472
+H 1.9935923 0.1936973 0.7833336
+C -3.2228894 0.3762985 2.3449933
+C -4.1663612 -0.5167251 1.9509081
+C -2.6635494 0.1362861 0.1510964
+H -3.2172727 0.9435137 3.2549890
+H -4.9649861 -1.0233534 2.6301004
+H -2.2424309 0.1365650 -0.8456890
+C -2.3520561 0.7914260 1.2906992
+H -1.2985366 1.1315151 1.4118697
+C -3.8983919 -0.7130836 0.4346645
+H -4.0574334 -1.7955869 0.1811774
+H -4.7953754 -0.3269587 -0.0599956
+22
+-388.136275421     xinge                    runpoint      298     runisomer      121     415.744
+C 3.6385003 -0.8646946 -0.4512854
+H 3.4224967 -1.9931692 -0.3688047
+H 4.5825283 -0.8926370 0.2746339
+C 3.4913912 0.5166642 -2.3418909
+H 3.4632493 0.7262022 -3.3608256
+C 4.1373310 -0.5303448 -1.8283456
+H 4.9179956 -1.0038376 -2.2842969
+C 2.4495196 0.9479107 -1.3697357
+H 1.8776329 1.7646366 -1.3781277
+C 2.6598295 0.1715959 -0.2233302
+H 2.0237379 0.2075459 0.7315620
+C -3.2260425 0.3836396 2.3440265
+C -4.1974946 -0.5228993 1.9483311
+C -2.6773096 0.1343471 0.1518984
+H -3.1902311 0.9827841 3.2698492
+H -4.9777908 -1.0042485 2.5701579
+H -2.2373847 0.1336153 -0.8266374
+C -2.3505457 0.7908635 1.2933815
+H -1.2894859 1.1330425 1.4923614
+C -3.8975717 -0.7134315 0.4557764
+H -4.0869075 -1.8417582 0.1574361
+H -4.8472262 -0.3212586 -0.0497522
+22
+-388.133018916     xinge                    runpoint      299     runisomer      121     408.924
+C 3.6373432 -0.8674000 -0.4611403
+H 3.4268233 -1.9824822 -0.3604998
+H 4.6374571 -0.8722790 0.2857270
+C 3.4972219 0.5376652 -2.3494781
+H 3.4969107 0.6961782 -3.3675308
+C 4.1640907 -0.5456682 -1.8226328
+H 4.9139073 -0.9427161 -2.2943650
+C 2.4547390 0.9385879 -1.3591558
+H 1.8555264 1.7779336 -1.4054676
+C 2.6643788 0.1706129 -0.2390455
+H 2.0637152 0.2229270 0.6652674
+C -3.2307974 0.3911574 2.3444072
+C -4.2269852 -0.5280703 1.9456556
+C -2.6919761 0.1315905 0.1529483
+H -3.1639927 1.0137095 3.2850031
+H -4.9859817 -0.9806963 2.5035933
+H -2.2282284 0.1317984 -0.8095870
+C -2.3469811 0.7894152 1.2953511
+H -1.2956551 1.1401115 1.5695463
+C -3.8993143 -0.7150665 0.4767197
+H -4.1022938 -1.8700631 0.1357376
+H -4.8895385 -0.3146397 -0.0372539
+22
+-388.115067941     xinge                    runpoint      300     runisomer      121     364.864
+C 3.6399630 -0.8716365 -0.4701893
+H 3.4253971 -1.9596088 -0.3535555
+H 4.6691795 -0.8470546 0.2838038
+C 3.5023834 0.5567715 -2.3547632
+H 3.5333347 0.6780503 -3.3947832
+C 4.1872743 -0.5581110 -1.8157238
+H 4.9507478 -0.9094836 -2.3285573
+C 2.4622891 0.9275400 -1.3479012
+H 1.8194435 1.8064888 -1.4351584
+C 2.6669604 0.1704312 -0.2545823
+H 2.1041722 0.2394976 0.5989440
+C -3.2375457 0.3987300 2.3464132
+C -4.2528348 -0.5309178 1.9422593
+C -2.7071865 0.1282451 0.1545488
+H -3.1405325 1.0321694 3.2945266
+H -5.0050427 -0.9620935 2.4434372
+H -2.2155900 0.1301840 -0.7965605
+C -2.3416228 0.7869623 1.2970033
+H -1.3182148 1.1513129 1.6387848
+C -3.9042970 -0.7182306 0.4966473
+H -4.1030845 -1.8746061 0.1189178
+H -4.9157399 -0.3098612 -0.0198713
diff --git a/scripts/TrajectoriesPreparation/Processing/XYZtraj-Trajs_QZX.py b/scripts/TrajectoriesPreparation/Processing/XYZtraj-Trajs_QZX.py
new file mode 100644
index 0000000..d45ff93
--- /dev/null
+++ b/scripts/TrajectoriesPreparation/Processing/XYZtraj-Trajs_QZX.py
@@ -0,0 +1,329 @@
+# This script should be revised to an object-oriented program, which defines TS extraction class, trajectories classfication class, etc.
+import numpy as np
+import sys
+import os
+import glob
+import shutil
+import matplotlib as mpl
+mpl.use('Agg')
+import matplotlib.pyplot as plt
+import matplotlib.patches as mpatches
+from matplotlib.collections import LineCollection
+from matplotlib.collections import PatchCollection
+from matplotlib.colors import colorConverter
+from matplotlib.ticker import FuncFormatter
+from scipy import stats
+from scipy.stats import norm
+
+# Modify as needed for trajectories. This should be whatever index comes after "runpoint" in the trajectory header
+RUNPOINT_IDX = 3
+
+def mkdir():
+    if os.path.exists('./trajTS'):
+        shutil.rmtree('./trajTS')
+    if os.path.exists('./reorder'):
+        shutil.rmtree('./reorder')        
+    if os.path.exists('./TDD'):
+        shutil.rmtree('./TDD')        
+    if os.path.exists('./TDD_r2pA'):
+        shutil.rmtree('./TDD_r2pA') 
+    if os.path.exists('./TDD_r2pB'):
+        shutil.rmtree('./TDD_r2pB')
+    if os.path.exists('./TDD_r2r'):
+        shutil.rmtree('./TDD_r2r')        
+    if os.path.exists('./TDD_p2p'):
+        shutil.rmtree('./TDD_p2p')
+    os.mkdir('./trajTS')
+    os.mkdir('./reorder')
+    os.mkdir('./TDD')   
+    os.mkdir('./TDD_r2pA')
+    os.mkdir('./TDD_r2pB')
+    os.mkdir('./TDD_r2r')
+    os.mkdir('./TDD_p2p')
+    
+def read_conf_file():
+    f = open('traj.conf')
+    lines = [a.strip() for a in f.readlines()]
+    f.close()
+    reset = lines[0]
+    if not lines[1].isdigit():
+        print('Invalid mode in conf file, must be a number')
+        exit(1)
+    else:
+        mode = int(lines[1])
+        if mode < 1 or mode > 2:
+            print('Invalid mode in conf file, too large or too small')
+            exit(1)
+    atoms = []
+    for num in lines[2].split():
+        if not num.isdigit():
+            print('Invalid atom index')
+            exit(1)
+        else:
+            atoms.append(int(num))
+    if (len(atoms) % 2) != 0:
+        raise TypeError('Odd number of atomic indices have been received–this is ODD!')
+    elif (mode == 1 and len(atoms) != 6) or (mode == 2 and len(atoms) != 4):
+        print('Invalid number of atoms. Exiting program')
+        exit(1)
+    print ('Run ...')
+    return reset, mode, atoms
+
+def Get_mode():
+    print('Available modes:\nMode 1:\t1 bond always forms, then 1 of 2 other bonds forms to create 2 products\nMode 2:\t1 of 2 possible bonds form to create 2 products\n')
+    mode = input('Please choose analysis mode: ')
+    if not mode.isdigit() or int(mode) < 1 or int(mode) > 2:
+        print('Invalid mode selection. Exiting program')
+        exit(1)
+    return int(mode)
+
+def Get_atomindex(mode):
+    if mode == 1:
+        print('Enter indices for bond that always forms, then for the bonds corresponding to products A and B')
+    elif mode == 2:
+        print('Enter indices for bonds corresponding to product A, then product B')
+    atoms = [int(x) for x in
+            input('Input atomic indices corresponding to N bonds, using ' ' as delimiter. Make sure the forming bond goes first\n').split()]
+    for i in range(0,len(atoms)):
+        print('atom ', str(i+1), ' ', str(atoms[i]))
+    judge = input('Do you think the indices are reasonable?(y/n): ')
+    if judge != 'y'or 'Y':
+        print('Working')
+        exit(1)
+    if (len(atoms) % 2) != 0:
+        raise TypeError('Odd number of atomic indices have been received–this is ODD!')
+    elif (mode == 1 and len(atoms) != 6) or (mode == 2 and len(atoms) != 4):
+        print('Invalid number of atoms. Exiting program')
+        exit(1)
+    print ('Run ...')
+    return atoms
+
+class Trajectories:
+    def __init__(self, file, atoms, mode):
+        # trajectory format for ProgDyn output
+        self.name = os.path.basename(file)
+        print ('Working on '+self.name)
+        if '.xyz' not in file:
+            raise TypeError('A ProgDyn .xyz file must be provided')
+        if os.stat(file).st_size == 0:
+            print('The file '+self.name+' is empty.')
+            return
+        #Creating new folders for the following analysis
+        #Open new file handles and get parameters
+        self.atoms = atoms
+        self.mode = mode
+        self.lines = open(file).readlines()
+        self.n_lines = len(self.lines)
+        if self.n_lines == 0:
+            print('The file ' + self.name + ' is empty.')
+            return
+        self.n_atoms = int(self.lines[0].split()[0])
+        self.n_idx = int((self.n_lines / (self.n_atoms + 2)))
+
+    # This function is used to get distance from coordinates
+    def Get_distance(self,n):
+        if not hasattr(self, 'atoms'):
+            print('The xyz file ' + self.name + ' has not been successfully initiated.')
+            return
+        elif self.atoms == 0:
+            print('The xyz file ' + self.name + ' has zero atoms.')
+            return
+        X = np.zeros(len(self.atoms))
+        Y = np.zeros(len(self.atoms))
+        Z = np.zeros(len(self.atoms))
+        Bonds = np.zeros(int(len(self.atoms)/2))
+        for i in range(0, len(self.atoms)):
+            X[i] = float(self.lines[(self.n_atoms + 2) * n + self.atoms[i] + 1].split()[1])
+            Y[i] = float(self.lines[(self.n_atoms + 2) * n + self.atoms[i] + 1].split()[2])
+            Z[i] = float(self.lines[(self.n_atoms + 2) * n + self.atoms[i] + 1].split()[3])
+        for j in range(0, len(Bonds)):
+            Bonds[j] = round(((X[j*2+1] - X[j*2]) ** 2 + (Y[j*2+1] - Y[j*2]) ** 2 + (Z[j*2+1] - Z[j*2]) ** 2) ** .5, 3)
+        return Bonds
+
+    # TS finder is used to collect the sampled TS geometries from trajectories. The sampled TS is usually the starting point of each trajectory
+    def TS_finder(self):
+        if not hasattr(self, 'n_idx'):
+            print('The xyz file ' + self.name + ' has not been successfully initiated.')
+            return
+        elif self.n_idx == 0:
+            print('The xyz file ' + self.name + ' has zero snapshots.')
+            return
+        fileout_TS_xyz = open('./trajTS/trajTs.xyz', 'a')
+        fileout_TS = open('./trajTS/trajTs.txt', 'a')
+        for i in range(0, self.n_idx):
+            if len(self.lines[1].split()) < RUNPOINT_IDX + 1:
+                print('The xyz file ' + self.name + ' does not have the snapshot numeration on the 4th word of the title line.')
+                break
+            elif int(self.lines[1 + i * (self.n_atoms + 2)].split()[RUNPOINT_IDX]) == 1:
+                bond_TS= self.Get_distance(i)
+                fileout_TS.write(self.name + ', ')
+                fileout_TS.write(', '.join([str(bond_TS[j]) for j in range(len(bond_TS))]))
+                fileout_TS.write('\n')
+                fileout_TS.close()
+                for i in range(0, self.n_atoms + 2):
+                    fileout_TS_xyz.write(self.lines[i])
+                fileout_TS_xyz.close()
+                break
+            else:
+                print('The xyz file ' + self.name + ' does not have the TS geometry!')
+
+    def Rearrangement(self):
+        if not hasattr(self, 'lines'):
+            print('The xyz file ' + self.name + ' has not been successfully initiated.')
+            return
+        elif len(self.lines) == 0:
+            print('The xyz file ' + self.name + ' has zero lines.')
+            return
+        fileout_reorder = open('./reorder/' + self.name, 'w')
+        if len(self.lines[1].split()) < RUNPOINT_IDX + 1:
+            print('The xyz file ' + self.name + ' does not have the snapshot numeration on the 4th word of the title line.')
+            return
+        elif int(self.lines[1].split()[RUNPOINT_IDX]) != 1:
+            print('I cannot find the first TS and reorder is not feasible; break!')
+            return
+        else:
+            for i in range(1, self.n_idx):
+                if self.lines[1].split()[RUNPOINT_IDX] == self.lines[1 + i * (self.n_atoms + 2)].split()[RUNPOINT_IDX]: break
+            n1 = i
+            n2 = self.n_idx - i
+            if n1 == n2 == 1:
+                print('The file ' + self.name + ' only has two TS points.')
+                return
+            else:
+                bond_TS = self.Get_distance(0)
+                bond_D1 = self.Get_distance(n1 - 1)
+                bond_D2 = self.Get_distance(self.n_idx - 1)
+                print('Bond 1 changes from D1:', bond_D1[0], ' to TS:', bond_TS[0], ' then to D2:',
+              bond_D2[0])
+                print('Assuming bond 1 forms from R to P')
+                if (bond_D2[0] > bond_D1[0]):
+                    for i in range(0, n2):
+                        for j in range(0, self.n_atoms + 2):
+                            fileout_reorder.write(self.lines[(self.n_idx - 1 - i) * (self.n_atoms + 2) + j])
+                    for i in range(0, n1):
+                        for j in range(0, self.n_atoms + 2):
+                            fileout_reorder.write(self.lines[i * (self.n_atoms + 2) + j])
+                if (bond_D1[0] > bond_D2[0]):
+                    for i in range(0, n1):
+                        for j in range(0, self.n_atoms + 2):
+                            fileout_reorder.write(self.lines[(n1 - 1 - i) * (self.n_atoms + 2) + j])
+                    for i in range(0, n2):
+                        for j in range(0, self.n_atoms + 2):
+                            fileout_reorder.write(self.lines[(i + n1) * (self.n_atoms + 2) + j])
+                fileout_reorder.close()
+## classification function take reordered trajectories to prcess, generating distance/angle/dihedral time series that inform where the trajectories come from and end up.
+    def Classification(self):
+        if not hasattr(self, 'name'):
+            print('The xyz file ' + self.name + ' has not been successfully initiated.')
+            return
+        elif self.n_idx == 0:
+            print('The xyz file ' + self.name + ' has zero snapshots.')
+            return
+        fileout_traj = open('./TDD/' + self.name + '.txt', 'w')
+        for i in range(0, self.n_idx):
+            if int(self.lines[1 + i * (self.n_atoms + 2)].split()[RUNPOINT_IDX]) == 1: break
+        n1=i
+        bond_R = self.Get_distance(0)
+        bond_TS = self.Get_distance(n1)
+        bond_P = self.Get_distance(self.n_idx-1)
+# now writing every snapshots to TDD
+        for i in range(0,self.n_idx):
+            runpoint = int(self.lines[1 + i * (self.n_atoms + 2)].split()[RUNPOINT_IDX])
+            bond = self.Get_distance(i)
+            if i<n1:
+                fileout_traj.write(str(-runpoint+1)+ ', ')
+                fileout_traj.write(', '.join([str(bond[j]) for j in range(len(bond))]))
+                fileout_traj.write('\n')
+            elif i>n1:
+                fileout_traj.write(str(runpoint-1) + ', ')
+                fileout_traj.write(', '.join([str(bond[j]) for j in range(len(bond))]))
+                fileout_traj.write('\n')
+        fileout_traj.close()
+#Now start classifying trajectories
+        if self.mode == 1:
+            if (bond_R[0] > bond_TS[0] > bond_P[0]):
+                if (bond_P[1] < bond_P[2]):
+                    shutil.copyfile('./reorder/' + self.name ,'./TDD_r2pA/' + self.name )
+                    print('go to r2pA')
+                    return 'A'
+                else:
+                    shutil.copyfile('./reorder/' + self.name , './TDD_r2pB/' + self.name )
+                    os.system('cp ./ntraj/' + self.name +' ./TDD_r2pB/' + self.name)
+                    print('go to r2pB')
+                    return 'B'
+
+            elif (bond_R[0] >= bond_TS[0]) and (bond_P[0] >= bond_TS[0]):
+                shutil.copyfile( './reorder/' + self.name , './TDD_r2r/' + self.name )
+                print('go to r2r')
+                return 're_R'
+            
+            elif (bond_R[0] <= bond_TS[0]) and (bond_P[0] <= bond_TS[0]):
+                shutil.copyfile( './reorder/' + self.name ,'./TDD_p2p/' + self.name )
+                print('go to p2p')
+                return 're_P'
+
+            
+        elif self.mode == 2:
+            if (bond_R[0] > bond_TS[0] > bond_P[0]) or (bond_R[1] > bond_TS[1] > bond_P[1]):
+                if (bond_P[0] < bond_P[1]):
+                    os.system('cp ./ntraj/' + self.name +' ./TDD_r2pA/' + self.name)
+                    print('go to r2pA')
+                    return 'A'
+                
+                else:
+                    os.system('cp ./ntraj/' + self.name +' ./TDD_r2pB/' + self.name)
+                    print('go to r2pB')
+                    return 'B'
+
+            elif (bond_R[0] >= bond_TS[0] and bond_P[0] >= bond_TS[0] and bond_R[1] >= bond_TS[1] and bond_P[1] >= bond_TS[1]):
+                shutil.copyfile( './reorder/' + self.name , './TDD_r2r/' + self.name )
+                print('go to r2r')
+                return 'R'
+            
+            elif (bond_R[0] <= bond_TS[0]) and (bond_P[0] <= bond_TS[0]) or (bond_R[1] <= bond_TS[1]) and (bond_P[1] <= bond_TS[1]):
+                shutil.copyfile( './reorder/' + self.name ,'./TDD_p2p/' + self.name )
+                print('go to p2p')
+                return 'P'
+            
+def log_results(total, A, B, re_R, re_P):
+    out = open('./trajTS/traj_log', 'w+')
+    out.write('Results\nTotal number of trajectories: '+str(total)+'\nTotal forming product: '+str(A+B)+'\nA: '+str(A)+' B: '+str(B)+' Reactant: '+str(re_R)+' \nPercent product A: '+str(A*100/(A+B))+'%\nPercent product B: '+str(B*100/(A+B))+'%\n')
+    out.close()
+# main func
+def main():
+    # Remember to add a choice function regarding the removal of current folders
+    if os.path.exists('traj.conf'):
+        reset, mode, atom = read_conf_file()
+        if reset == 'y': mkdir()
+    else:
+        judge = input('Do you want to start analyzing from the very beginning? (y/n) Type y to remove all analysis folders and n to keep the current folder (e.g. reorder, etc.) for analysis: ')
+        if judge == 'y': mkdir()
+    mode = Get_mode()
+    atom = Get_atomindex(mode)
+    for filename in glob.glob('./ntraj/*.xyz'):
+        T = Trajectories(filename,atom,mode)
+        T.TS_finder()
+        T.Rearrangement()
+    total, A, B, re_R, re_P = 0, 0, 0, 0, 0 
+    for filename in glob.glob('./reorder/*.xyz'):
+        T = Trajectories(filename,atom,mode)
+        result = T.Classification()
+        total += 1
+        if result == 'A':
+            A += 1
+        elif result == 'B':
+            B += 1
+        elif result == 're_R':
+            re_R += 1
+        elif result == 're_P':
+            re_P += 1        
+
+    print('Trajectory analysis complete!')
+    if (A+B == 0):
+        print('Neither product A nor B was formed')
+    else:
+        log_results(total, A, B, re_R, re_P)
+        print('Results\nTotal number of trajectories: '+str(total)+'\nTotal forming product: '+str(A+B)+'\nA: '+str(A)+' B: '+str(B)+' Recrossing_R_R: '+str(re_R)+' Recrossing_P_P: '+str(re_P)+'\nPercent product A: '+str(A*100/(A+B))+'%\nPercent product B: '+str(B*100/(A+B))+'%\n')
+if __name__ == '__main__':
+    main()    
+
diff --git a/scripts/TrajectoriesPreparation/Processing/ntraj/ntraj5.xyz b/scripts/TrajectoriesPreparation/Processing/ntraj/ntraj5.xyz
new file mode 100644
index 0000000..7a4328c
--- /dev/null
+++ b/scripts/TrajectoriesPreparation/Processing/ntraj/ntraj5.xyz
@@ -0,0 +1,14400 @@
+22
+-388.171242 xinge    runpoint 1  runisomer  121
+C 1.8200809 -0.8121844 0.5176380
+H 1.7101268 -1.1980769 1.5002391
+H 2.8029416 -1.2137066 0.1663171
+C 0.8013567 0.1136787 -1.4108522
+H 0.3466722 0.2768321 -2.3426085
+C 0.7884512 -1.0221916 -0.5607824
+H 0.5631345 -2.0042671 -1.0067926
+C 1.4792433 1.1684436 -0.6491719
+H 1.6499883 2.1561288 -0.9521033
+C 2.0015824 0.6674768 0.4685286
+H 2.4804824 1.2781628 1.3075264
+C -0.7487784 0.1471514 1.3607333
+C -0.7756150 -1.0061543 0.5617485
+C -2.0620401 0.6537728 -0.4575398
+H -0.2492282 0.3096407 2.3157560
+H -0.7532184 -2.0261084 0.9343582
+H -2.7236667 1.3171116 -1.0322643
+C -1.4267348 1.1579245 0.6539336
+H -1.6678480 2.1518174 1.0348693
+C -1.8697493 -0.7908100 -0.5083373
+H -1.5712667 -1.2423281 -1.4912766
+H -2.6808772 -1.4910546 -0.1467914
+22
+-388.143099899 xinge    runpoint 2  runisomer  121
+C 1.81116 -0.80979 0.52081
+H 1.69405 -1.18503 1.51398
+H 2.84467 -1.22432 0.0691351
+C 0.801522 0.117236 -1.40715
+H 0.401156 0.266095 -2.32856
+C 0.802098 -1.02323 -0.554642
+H 0.510277 -1.9831 -1.01676
+C 1.46971 1.17877 -0.664304
+H 1.68774 2.06062 -0.906727
+C 2.00796 0.660473 0.476322
+H 2.46086 1.24176 1.24899
+C -0.754875 0.158639 1.34438
+C -0.768843 -1.0248 0.572137
+C -2.05338 0.663355 -0.458992
+H -0.266601 0.335404 2.31355
+H -0.754995 -1.97482 0.892446
+H -2.74354 1.28011 -1.04929
+C -1.43837 1.15315 0.671972
+H -1.64613 2.15651 1.02682
+C -1.86894 -0.790668 -0.519304
+H -1.61167 -1.22388 -1.41612
+H -2.67152 -1.50681 -0.123788
+22
+-388.108290325     xinge                    runpoint      3     runisomer      121     341.78
+C 1.8050138 -0.8076278 0.5226615
+H 1.6747684 -1.1791844 1.5328164
+H 2.8695785 -1.2313240 -0.0177740
+C 0.8031557 0.1214717 -1.4002859
+H 0.4432999 0.2552334 -2.3398389
+C 0.8145833 -1.0246618 -0.5495064
+H 0.4657724 -1.9601010 -1.0227937
+C 1.4592760 1.1825633 -0.6781950
+H 1.7358680 2.0376284 -0.8853449
+C 2.0135054 0.6536075 0.4841352
+H 2.4464908 1.2072715 1.1944673
+C -0.7601018 0.1693951 1.3292749
+C -0.7629700 -1.0402887 0.5806597
+C -2.0451691 0.6737905 -0.4603838
+H -0.2858906 0.3577369 2.3073328
+H -0.7507630 -1.9558270 0.8667734
+H -2.7598867 1.2388022 -1.0671189
+C -1.4513753 1.1490527 0.6893074
+H -1.6198165 2.1628128 1.0194001
+C -1.8684103 -0.7915290 -0.5276351
+H -1.6462203 -1.2129209 -1.3646956
+H -2.6625007 -1.5090735 -0.1042751
+22
+-388.061542382     xinge                    runpoint      4     runisomer      121     232.19
+C 1.8020851 -0.8060353 0.5233659
+H 1.6553188 -1.1800867 1.5508631
+H 2.8726148 -1.2328906 -0.0875701
+C 0.8061130 0.1263623 -1.3904863
+H 0.4730769 0.2434311 -2.3770693
+C 0.8253434 -1.0263161 -0.5456408
+H 0.4323842 -1.9366328 -1.0244099
+C 1.4479433 1.1784848 -0.6896126
+H 1.8013567 2.1005932 -0.8915838
+C 2.0166877 0.6458480 0.4893556
+H 2.4511585 1.1913223 1.1665267
+C -0.7639999 0.1786141 1.3161081
+C -0.7582678 -1.0499527 0.5863901
+C -2.0375681 0.6844399 -0.4618130
+H -0.3067861 0.3760064 2.2964438
+H -0.7398102 -1.9939278 0.8660382
+H -2.7722827 1.1962518 -1.0850702
+C -1.4659480 1.1460895 0.7051801
+H -1.5900790 2.1715298 1.0141617
+C -1.8687404 -0.7919981 -0.5303632
+H -1.6660093 -1.2247059 -1.3690992
+H -2.6542787 -1.4969687 -0.0885327
+22
+-388.068171017     xinge                    runpoint      5     runisomer      121     240.414
+C 1.8024235 -0.8052962 0.5232946
+H 1.6383576 -1.1865673 1.5622225
+H 2.8531190 -1.2288148 -0.1361882
+C 0.8097094 0.1317992 -1.3793652
+H 0.4955705 0.2287200 -2.4262328
+C 0.8339637 -1.0280218 -0.5431769
+H 0.4118601 -1.9148267 -1.0218607
+C 1.4375858 1.1711413 -0.6988437
+H 1.8681493 2.1961835 -0.9130055
+C 2.0166458 0.6367463 0.4906387
+H 2.4824305 1.2027847 1.1763158
+C -0.7662327 0.1856293 1.3053829
+C -0.7548400 -1.0547158 0.5895382
+C -2.0307041 0.6947240 -0.4633684
+H -0.3279773 0.3898874 2.2820804
+H -0.7226397 -2.0732692 0.8856243
+H -2.7807373 1.1555388 -1.1027883
+C -1.4822192 1.1447469 0.7189698
+H -1.5581080 2.1824646 1.0120801
+C -1.8696620 -0.7918901 -0.5274056
+H -1.6719246 -1.2588398 -1.4281945
+H -2.6483465 -1.4712962 -0.0762863
+22
+-388.084151873     xinge                    runpoint      6     runisomer      121     277.027
+C 1.8058807 -0.8056878 0.5227486
+H 1.6260202 -1.1973738 1.5627701
+H 2.8127024 -1.2196351 -0.1613839
+C 0.8131822 0.1374622 -1.3689108
+H 0.5158524 0.2099674 -2.4701836
+C 0.8401934 -1.0295555 -0.5420921
+H 0.4046858 -1.8975703 -1.0162285
+C 1.4300213 1.1644152 -0.7060139
+H 1.9202889 2.2818602 -0.9402365
+C 2.0139928 0.6275353 0.4889081
+H 2.5319737 1.2311402 1.2104986
+C -0.7666498 0.1900001 1.2973292
+C -0.7526269 -1.0573258 0.5908327
+C -2.0246987 0.7041846 -0.4651307
+H -0.3473707 0.3993786 2.2671529
+H -0.7010581 -2.1581019 0.9150040
+H -2.7854613 1.1193681 -1.1200889
+C -1.5001905 1.1454575 0.7302558
+H -1.5251885 2.1943176 1.0134954
+C -1.8702756 -0.7922765 -0.5214254
+H -1.6721384 -1.2990768 -1.5092309
+H -2.6471632 -1.4345151 -0.0668199
+22
+-388.071303998     xinge                    runpoint      7     runisomer      121     247.424
+C 1.8121563 -0.8074374 0.5218494
+H 1.6198050 -1.2115926 1.5509187
+H 2.7548281 -1.2064800 -0.1624064
+C 0.8159408 0.1428494 -1.3606942
+H 0.5367341 0.1874510 -2.4967529
+C 0.8439274 -1.0306274 -0.5422262
+H 0.4100954 -1.8882924 -1.0093083
+C 1.4262512 1.1602135 -0.7109620
+H 1.9505447 2.3391896 -0.9686807
+C 2.0099960 0.6200544 0.4859082
+H 2.5847352 1.2589948 1.2476927
+C -0.7653246 0.1915429 1.2918810
+C -0.7514872 -1.0597254 0.5908138
+C -2.0196564 0.7124749 -0.4671854
+H -0.3625272 0.4047340 2.2556210
+H -0.6773806 -2.2231443 0.9462432
+H -2.7866632 1.0898498 -1.1368274
+C -1.5196601 1.1484703 0.7388541
+H -1.4928302 2.2051127 1.0182376
+C -1.8698071 -0.7939266 -0.5148027
+H -1.6729535 -1.3317215 -1.5833971
+H -2.6539438 -1.3905313 -0.0591367
+22
+-388.044495912     xinge                    runpoint      8     runisomer      121     181.667
+C 1.8207388 -0.8106091 0.5205857
+H 1.6204489 -1.2288853 1.5278054
+H 2.6858179 -1.1914995 -0.1406746
+C 0.8176134 0.1474125 -1.3556656
+H 0.5590255 0.1623949 -2.5000033
+C 0.8451711 -1.0309164 -0.5433308
+H 0.4265380 -1.8902630 -1.0031929
+C 1.4267422 1.1593989 -0.7135138
+H 1.9566821 2.3615629 -0.9958122
+C 2.0056515 0.6156145 0.4829076
+H 2.6293669 1.2746101 1.2733134
+C -0.7625387 0.1903380 1.2887616
+C -0.7512670 -1.0627958 0.5897981
+C -2.0156502 0.7193443 -0.4696135
+H -0.3713334 0.4062579 2.2511520
+H -0.6537069 -2.2562596 0.9746544
+H -2.7844623 1.0684466 -1.1528438
+C -1.5401975 1.1537654 0.7448131
+H -1.4627935 2.2129165 1.0258108
+C -1.8677805 -0.7969638 -0.5088439
+H -1.6773524 -1.3502838 -1.6351327
+H -2.6719114 -1.3437429 -0.0521760
+22
+-388.028419712     xinge                    runpoint      9     runisomer      121     140.849
+C 1.8307115 -0.8149425 0.5190176
+H 1.6277886 -1.2496019 1.4971777
+H 2.6172948 -1.1789736 -0.1019059
+C 0.8180551 0.1507014 -1.3541572
+H 0.5821525 0.1364414 -2.4794386
+C 0.8439703 -1.0301805 -0.5451502
+H 0.4525159 -1.9053083 -0.9995406
+C 1.4316221 1.1622878 -0.7136393
+H 1.9385870 2.3470533 -1.0198210
+C 2.0015509 0.6148631 0.4806098
+H 2.6596161 1.2727615 1.2803244
+C -0.7587049 0.1867082 1.2876475
+C -0.7518252 -1.0668129 0.5880030
+C -2.0127137 0.7246323 -0.4724840
+H -0.3727397 0.4040160 2.2554682
+H -0.6317131 -2.2530866 0.9974757
+H -2.7789134 1.0560083 -1.1679997
+C -1.5611762 1.1610465 0.7483709
+H -1.4369789 2.2164898 1.0355635
+C -1.8640490 -0.8012326 -0.5041277
+H -1.6863755 -1.3526585 -1.6573742
+H -2.7025523 -1.2974187 -0.0454992
+22
+-388.032172767     xinge                    runpoint      10     runisomer      121     149.742
+C 1.8404856 -0.8196698 0.5175773
+H 1.6407149 -1.2747072 1.4649016
+H 2.5689579 -1.1768247 -0.0590628
+C 0.8173688 0.1524599 -1.3558410
+H 0.6044388 0.1112802 -2.4400043
+C 0.8403704 -1.0283873 -0.5474948
+H 0.4872694 -1.9324798 -0.9988500
+C 1.4407183 1.1687602 -0.7115121
+H 1.8974124 2.2963821 -1.0392144
+C 1.9980241 0.6179289 0.4793646
+H 2.6727927 1.2524812 1.2665284
+C -0.7542787 0.1811601 1.2883080
+C -0.7530297 -1.0717199 0.5856076
+C -2.0108252 0.7282577 -0.4758233
+H -0.3671358 0.3976531 2.2673727
+H -0.6126643 -2.2137796 1.0131048
+H -2.7700838 1.0528357 -1.1822428
+C -1.5818537 1.1697901 0.7498852
+H -1.4172046 2.2156767 1.0468371
+C -1.8588630 -0.8065768 -0.5007973
+H -1.7000492 -1.3388817 -1.6475293
+H -2.7438329 -1.2526462 -0.0400204
+22
+-388.052530204     xinge                    runpoint      11     runisomer      121     202.552
+C 1.8480536 -0.8236195 0.5169995
+H 1.6573701 -1.3053342 1.4376964
+H 2.5646414 -1.1954166 -0.0300492
+C 0.8159041 0.1526870 -1.3596414
+H 0.6231243 0.0882654 -2.3932080
+C 0.8344717 -1.0257900 -0.5502679
+H 0.5306776 -1.9676727 -1.0002746
+C 1.4534959 1.1781348 -0.7074836
+H 1.8361986 2.2143461 -1.0531902
+C 1.9952285 0.6245235 0.4792792
+H 2.6689613 1.2158375 1.2332090
+C -0.7497015 0.1742922 1.2906258
+C -0.7547689 -1.0771526 0.5827395
+C -2.0099025 0.7302066 -0.4796001
+H -0.3560999 0.3865266 2.2832497
+H -0.5973128 -2.1427118 1.0211587
+H -2.7581098 1.0587440 -1.1956522
+C -1.6014787 1.1793227 0.7497566
+H -1.4049836 2.2114704 1.0590652
+C -1.8528507 -0.8128521 -0.4986905
+H -1.7176852 -1.3104233 -1.6061676
+H -2.7901912 -1.2089093 -0.0378017
+22
+-388.085750102     xinge                    runpoint      12     runisomer      121     286.381
+C 1.8525957 -0.8261256 0.5171938
+H 1.6757009 -1.3418654 1.4209652
+H 2.6122423 -1.2379487 -0.0219036
+C 0.8141999 0.1516235 -1.3637660
+H 0.6345861 0.0679501 -2.3572317
+C 0.8265409 -1.0228816 -0.5534190
+H 0.5824046 -2.0046690 -1.0021585
+C 1.4689176 1.1887546 -0.7018747
+H 1.7619340 2.1155776 -1.0636534
+C 1.9931131 0.6339592 0.4801693
+H 2.6516083 1.1681714 1.1856346
+C -0.7453811 0.1666972 1.2945194
+C -0.7569974 -1.0822271 0.5793682
+C -2.0098163 0.7305232 -0.4837126
+H -0.3417430 0.3700654 2.2986230
+H -0.5853782 -2.0508793 1.0236477
+H -2.7431858 1.0730955 -1.2084113
+C -1.6193730 1.1889143 0.7483689
+H -1.4013551 2.2058052 1.0718342
+C -1.8468491 -0.8197668 -0.4973357
+H -1.7378239 -1.2707267 -1.5382135
+H -2.8345439 -1.1655508 -0.0409639
+22
+-388.111262668     xinge                    runpoint      13     runisomer      121     345.22
+C 1.8553828 -0.8277582 0.5168364
+H 1.6942413 -1.3827164 1.4162664
+H 2.6927235 -1.2936878 -0.0232816
+C 0.8128031 0.1496532 -1.3663443
+H 0.6356641 0.0501251 -2.3504133
+C 0.8170478 -1.0202646 -0.5568843
+H 0.6410692 -2.0369484 -1.0028358
+C 1.4853303 1.1972332 -0.6944535
+H 1.6877025 2.0348617 -1.0804479
+C 1.9912164 0.6451159 0.4813929
+H 2.6298528 1.1192808 1.1350386
+C -0.7416924 0.1589052 1.2998483
+C -0.7598367 -1.0851874 0.5750718
+C -2.0104077 0.7293131 -0.4879964
+H -0.3260641 0.3480819 2.3097108
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
+-388.057032938     xinge                    runpoint      83     runisomer      121     214.717
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+22
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+22
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+22
+-388.081872953     xinge                    runpoint      86     runisomer      121     278.579
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+22
+-388.093351808     xinge                    runpoint      87     runisomer      121     307.252
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+22
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+22
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+22
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+22
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+22
+-388.098512527     xinge                    runpoint      92     runisomer      121     319.738
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+22
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+22
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+22
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+22
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+22
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+22
+-388.084189690     xinge                    runpoint      98     runisomer      121     283.171
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+H -1.6688806 -1.1224858 -1.4788900
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+22
+-388.077933471     xinge                    runpoint      99     runisomer      121     265.678
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+22
+-388.067483621     xinge                    runpoint      100     runisomer      121     241.207
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+22
+-388.068529544     xinge                    runpoint      101     runisomer      121     243.879
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+22
+-388.079750435     xinge                    runpoint      102     runisomer      121     268.877
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+22
+-388.081113710     xinge                    runpoint      103     runisomer      121     275.006
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+22
+-388.084149382     xinge                    runpoint      104     runisomer      121     285.759
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+22
+-388.103202875     xinge                    runpoint      105     runisomer      121     333.348
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+22
+-388.124246770     xinge                    runpoint      106     runisomer      121     385.423
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+22
+-388.129573373     xinge                    runpoint      107     runisomer      121     400.942
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+22
+-388.124387565     xinge                    runpoint      108     runisomer      121     388.363
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+22
+-388.114581331     xinge                    runpoint      109     runisomer      121     362.251
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+22
+-388.099851210     xinge                    runpoint      110     runisomer      121     324.258
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+22
+-388.084635203     xinge                    runpoint      111     runisomer      121     285.669
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+22
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+22
+-388.089566092     xinge                    runpoint      113     runisomer      121     295.634
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+22
+-388.093541719     xinge                    runpoint      114     runisomer      121     305.668
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+H 2.1041722 0.2394976 0.5989440
+C -3.2375457 0.3987300 2.3464132
+C -4.2528348 -0.5309178 1.9422593
+C -2.7071865 0.1282451 0.1545488
+H -3.1405325 1.0321694 3.2945266
+H -5.0050427 -0.9620935 2.4434372
+H -2.2155900 0.1301840 -0.7965605
+C -2.3416228 0.7869623 1.2970033
+H -1.3182148 1.1513129 1.6387848
+C -3.9042970 -0.7182306 0.4966473
+H -4.1030845 -1.8746061 0.1189178
+H -4.9157399 -0.3098612 -0.0198713
+22
+-388.171242 xinge    runpoint 1  runisomer  121
+C 1.8200809 -0.8121844 0.5176380
+H 1.7101268 -1.1980769 1.5002391
+H 2.8029416 -1.2137066 0.1663171
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+C 1.4792433 1.1684436 -0.6491719
+H 1.6499883 2.1561288 -0.9521033
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+C -0.7487784 0.1471514 1.3607333
+C -0.7756150 -1.0061543 0.5617485
+C -2.0620401 0.6537728 -0.4575398
+H -0.2492282 0.3096407 2.3157560
+H -0.7532184 -2.0261084 0.9343582
+H -2.7236667 1.3171116 -1.0322643
+C -1.4267348 1.1579245 0.6539336
+H -1.6678480 2.1518174 1.0348693
+C -1.8697493 -0.7908100 -0.5083373
+H -1.5712667 -1.2423281 -1.4912766
+H -2.6808772 -1.4910546 -0.1467914
+22
+-388.143099899 xinge    runpoint 2  runisomer  121
+C 1.83059 -0.8143 0.513487
+H 1.71985 -1.21726 1.49512
+H 2.75789 -1.20451 0.263351
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+C 1.99574 0.675074 0.463199
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+C -0.74233 0.135717 1.37748
+C -0.782886 -0.987781 0.550804
+C -2.07097 0.645623 -0.455932
+H -0.233099 0.281335 2.31622
+H -0.746912 -2.07684 0.979477
+H -2.70135 1.34725 -1.01713
+C -1.4163 1.163 0.635998
+H -1.68384 2.14752 1.04166
+C -1.87023 -0.792926 -0.497515
+H -1.53424 -1.25578 -1.56094
+H -2.69128 -1.46447 -0.172439
+22
+-388.119692289     xinge                    runpoint      3     runisomer      121     372.436
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+H 2.7337175 -1.2061699 0.3479484
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+C -0.7360499 0.1249841 1.3936939
+C -0.7901889 -0.9719425 0.5403479
+C -2.0798976 0.6393202 -0.4540704
+H -0.2168727 0.2515089 2.3181238
+H -0.7377896 -2.1076030 1.0183643
+H -2.6783276 1.3688692 -1.0054066
+C -1.4069005 1.1680575 0.6189438
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+H -1.5061858 -1.2588826 -1.6094558
+H -2.7047529 -1.4314190 -0.1993051
+22
+-388.072146674     xinge                    runpoint      4     runisomer      121     255.488
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+H 2.7525875 -1.2276355 0.4123282
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+C -0.7970537 -0.9598631 0.5311445
+C -2.0885186 0.6350719 -0.4518493
+H -0.1992394 0.2211199 2.3242609
+H -0.7273915 -2.1104388 1.0455488
+H -2.6568147 1.3814952 -0.9988925
+C -1.3984106 1.1728338 0.6034575
+H -1.6953303 2.1371292 1.0445473
+C -1.8689355 -0.8031619 -0.4823209
+H -1.4898524 -1.2503329 -1.6300121
+H -2.7241677 -1.3971399 -0.2255930
+22
+-388.043543031     xinge                    runpoint      5     runisomer      121     181.774
+C 1.8523285 -0.8125089 0.5030960
+H 1.6875678 -1.2786896 1.5147605
+H 2.8099124 -1.2665120 0.4565500
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+C -0.7256157 0.1074188 1.4213160
+C -0.8030520 -0.9521583 0.5237858
+C -2.0964877 0.6328897 -0.4491607
+H -0.1798171 0.1908892 2.3355805
+H -0.7169489 -2.0836503 1.0581027
+H -2.6391735 1.3857180 -0.9994440
+C -1.3907215 1.1770926 0.5900900
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+H -1.4863605 -1.2306508 -1.6203891
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+22
+-388.043702225     xinge                    runpoint      6     runisomer      121     179.756
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+H -0.7073472 -2.0294247 1.0548745
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+22
+-388.058942075     xinge                    runpoint      7     runisomer      121     217.211
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+22
+-388.073029500     xinge                    runpoint      8     runisomer      121     251.116
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+C -0.8129100 -0.9550706 0.5159287
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+22
+-388.070498705     xinge                    runpoint      9     runisomer      121     242.87
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+22
+-388.047432475     xinge                    runpoint      10     runisomer      121     184.573
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+C -0.8129867 -0.9661286 0.5182104
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+22
+-388.028460119     xinge                    runpoint      11     runisomer      121     144.325
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+22
+-388.060264984     xinge                    runpoint      12     runisomer      121     218.493
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+22
+-388.095383954     xinge                    runpoint      13     runisomer      121     303.47
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+22
+-388.084994853     xinge                    runpoint      14     runisomer      121     282.31
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+22
+-388.054729348     xinge                    runpoint      15     runisomer      121     209.123
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+22
+-388.040396836     xinge                    runpoint      16     runisomer      121     173.892
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+22
+-388.054926980     xinge                    runpoint      17     runisomer      121     208.29
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
+-388.094076394     xinge                    runpoint      68     runisomer      121     306.867
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+H 3.2675229 -1.0249916 0.3910761
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+C -1.2175095 -1.1021636 0.8325744
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+H -2.3243769 1.2713385 -1.3729996
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+H -1.6762397 -1.3067535 -1.3277677
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+22
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+22
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+22
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+22
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+22
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+22
+-388.096813819     xinge                    runpoint      74     runisomer      121     317.013
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+22
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+22
+-388.114415939     xinge                    runpoint      76     runisomer      121     355.325
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+22
+-388.082073586     xinge                    runpoint      77     runisomer      121     281.587
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+22
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+22
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+22
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+22
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+22
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+22
+-388.096326834     xinge                    runpoint      83     runisomer      121     314.13
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+22
+-388.084043469     xinge                    runpoint      84     runisomer      121     286.485
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+22
+-388.094560479     xinge                    runpoint      85     runisomer      121     311.264
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+22
+-388.115052929     xinge                    runpoint      86     runisomer      121     359.781
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+22
+-388.113540884     xinge                    runpoint      87     runisomer      121     353.594
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+22
+-388.081390646     xinge                    runpoint      88     runisomer      121     278.447
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+22
+-388.064913193     xinge                    runpoint      89     runisomer      121     237.421
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+22
+-388.077706842     xinge                    runpoint      90     runisomer      121     265.796
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+22
+-388.091853112     xinge                    runpoint      91     runisomer      121     302.486
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+22
+-388.099044244     xinge                    runpoint      92     runisomer      121     321.79
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+22
+-388.099639451     xinge                    runpoint      93     runisomer      121     322.077
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+22
+-388.090419496     xinge                    runpoint      94     runisomer      121     300.328
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+22
+-388.087226338     xinge                    runpoint      95     runisomer      121     294.272
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+22
+-388.102182483     xinge                    runpoint      96     runisomer      121     330.371
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+22
+-388.117997886     xinge                    runpoint      97     runisomer      121     368.138
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+22
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+22
+-388.095706788     xinge                    runpoint      99     runisomer      121     315.326
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+22
+-388.086377879     xinge                    runpoint      100     runisomer      121     290.637
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+22
+-388.088537266     xinge                    runpoint      101     runisomer      121     296.848
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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diff --git a/scripts/TrajectoriesPreparation/Processing/ntraj/ntraj6.xyz b/scripts/TrajectoriesPreparation/Processing/ntraj/ntraj6.xyz
new file mode 100644
index 0000000..a35180a
--- /dev/null
+++ b/scripts/TrajectoriesPreparation/Processing/ntraj/ntraj6.xyz
@@ -0,0 +1,14400 @@
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+22
+-388.063770440     xinge                    runpoint      5     runisomer      167     250.628
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+22
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+22
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+22
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+22
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+22
+-388.045335612     xinge                    runpoint      10     runisomer      167     205.071
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+22
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+22
+-388.092327929     xinge                    runpoint      12     runisomer      167     318.709
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+22
+-388.100099913     xinge                    runpoint      13     runisomer      167     338.457
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+22
+-388.074615747     xinge                    runpoint      14     runisomer      167     279.242
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+22
+-388.056352631     xinge                    runpoint      15     runisomer      167     235.448
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
+-388.106078501     xinge                    runpoint      88     runisomer      167     357.71
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+22
+-388.112245507     xinge                    runpoint      89     runisomer      167     376.814
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+22
+-388.116902607     xinge                    runpoint      90     runisomer      167     387.738
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+22
+-388.116054790     xinge                    runpoint      91     runisomer      167     387.051
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+22
+-388.117669474     xinge                    runpoint      92     runisomer      167     393.946
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+22
+-388.132742554     xinge                    runpoint      93     runisomer      167     429.79
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+22
+-388.142456656     xinge                    runpoint      94     runisomer      167     451.605
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+22
+-388.127784935     xinge                    runpoint      95     runisomer      167     414.553
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+22
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+22
+-388.084823985     xinge                    runpoint      97     runisomer      167     306.577
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+22
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+22
+-388.077192675     xinge                    runpoint      99     runisomer      167     282.656
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+22
+-388.062453594     xinge                    runpoint      100     runisomer      167     248.165
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+22
+-388.058793176     xinge                    runpoint      101     runisomer      167     235.387
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+22
+-388.053351326     xinge                    runpoint      102     runisomer      167     222.066
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+22
+-388.050867683     xinge                    runpoint      103     runisomer      167     219.908
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+22
+-388.071184651     xinge                    runpoint      104     runisomer      167     269.883
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
+-388.105499701     xinge                    runpoint      291     runisomer      167     358.593
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
+-388.171242 xinge    runpoint 1  runisomer  167
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+22
+-388.118726340 xinge    runpoint 2  runisomer  167
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
+-388.072576481     xinge                    runpoint      74     runisomer      167     272.904
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+H -1.8266908 -1.4433501 -1.5326345
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+22
+-388.072451624     xinge                    runpoint      75     runisomer      167     274.106
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+H -1.8374708 -1.4459434 -1.4573025
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+22
+-388.082995242     xinge                    runpoint      76     runisomer      167     299.77
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+22
+-388.095616366     xinge                    runpoint      77     runisomer      167     330.512
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+22
+-388.102627979     xinge                    runpoint      78     runisomer      167     352.268
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+22
+-388.114784171     xinge                    runpoint      79     runisomer      167     378.288
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+22
+-388.109562952     xinge                    runpoint      80     runisomer      167     367.941
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+22
+-388.099899500     xinge                    runpoint      81     runisomer      167     344.871
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+22
+-388.097569085     xinge                    runpoint      82     runisomer      167     337.675
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+22
+-388.094955455     xinge                    runpoint      83     runisomer      167     331.281
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+22
+-388.091138736     xinge                    runpoint      84     runisomer      167     321.042
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+22
+-388.085061505     xinge                    runpoint      85     runisomer      167     305.748
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+22
+-388.082990651     xinge                    runpoint      86     runisomer      167     302.502
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+22
+-388.094509119     xinge                    runpoint      87     runisomer      167     327.577
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+22
+-388.097028601     xinge                    runpoint      88     runisomer      167     333.287
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+22
+-388.088838065     xinge                    runpoint      89     runisomer      167     317.296
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+22
+-388.094080500     xinge                    runpoint      90     runisomer      167     326.276
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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diff --git a/scripts/TrajectoriesPreparation/Processing/reorder/ntraj1.xyz b/scripts/TrajectoriesPreparation/Processing/reorder/ntraj1.xyz
new file mode 100644
index 0000000..a05cae5
--- /dev/null
+++ b/scripts/TrajectoriesPreparation/Processing/reorder/ntraj1.xyz
@@ -0,0 +1,14400 @@
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
+-388.097079556     xinge                    runpoint      58     runisomer      109     329.015
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+22
+-388.073382003     xinge                    runpoint      57     runisomer      109     274.428
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+22
+-388.061025327     xinge                    runpoint      40     runisomer      109     238.188
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+C -0.9681232 -0.9362180 0.7467241
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+H -1.3917034 2.2450166 1.1244570
+C -1.9432759 -0.7696069 -0.3743254
+H -1.7821620 -1.3006097 -1.3414248
+H -2.9288171 -0.9497637 -0.0196580
+22
+-388.064029306     xinge                    runpoint      6     runisomer      109     245.299
+C 1.8709348 -0.8516806 0.5650559
+H 1.4356517 -1.3478657 1.4318803
+H 2.8077312 -1.3433232 -0.0080373
+C 0.9317573 0.0967107 -1.4059902
+H 0.5299191 0.2590903 -2.6724379
+C 0.8865321 -1.0335347 -0.5658315
+H 0.9076584 -2.0376718 -1.1591717
+C 1.3477201 1.1903963 -0.6678546
+H 1.5430784 2.2491113 -1.0663824
+C 1.8956223 0.7123373 0.5377382
+H 2.2690997 1.1303585 1.3687418
+C -0.6807540 0.1118939 1.2561224
+C -0.8008075 -1.0708452 0.4759731
+C -2.0995703 0.6429408 -0.4296988
+H -0.1145641 0.3717838 2.1676425
+H -0.6939469 -2.0328770 0.9253824
+H -2.6820987 1.1927943 -1.1775976
+C -1.3897461 1.2392356 0.6533330
+H -1.3821496 2.2463449 1.0946643
+C -1.9531264 -0.7729114 -0.3856314
+H -1.7867045 -1.2553657 -1.2800082
+H -2.9354866 -0.9684317 -0.0198659
+22
+-388.066816434     xinge                    runpoint      5     runisomer      109     253.059
+C 1.8629285 -0.8437175 0.5652300
+H 1.4389763 -1.3551263 1.4727817
+H 2.8432670 -1.3756435 0.0112359
+C 0.9286394 0.0994387 -1.4124887
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+C 0.8801553 -1.0423989 -0.5605025
+H 0.8874694 -1.9798204 -1.1261877
+C 1.3630040 1.1965626 -0.6622984
+H 1.5317139 2.1864200 -1.0152245
+C 1.8988343 0.7170769 0.5322761
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+C -0.6775854 0.1171230 1.2545220
+C -0.7994718 -1.0764135 0.4729066
+C -2.0928740 0.6497733 -0.4342360
+H -0.1244205 0.3677153 2.1807832
+H -0.6598726 -2.0307156 0.9342611
+H -2.6977448 1.1756593 -1.1711509
+C -1.3837364 1.2273336 0.6619312
+H -1.3735602 2.2439091 1.0587050
+C -1.9628795 -0.7767079 -0.3971062
+H -1.7943074 -1.2202299 -1.2438226
+H -2.9509918 -1.0025749 -0.0121298
+22
+-388.080622853     xinge                    runpoint      4     runisomer      109     290.648
+C 1.8555431 -0.8358023 0.5637600
+H 1.4557804 -1.3575769 1.5089273
+H 2.8609622 -1.3947437 0.0510900
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+C 1.3798488 1.2019159 -0.6561003
+H 1.5165843 2.1318534 -0.9657691
+C 1.9008261 0.7193958 0.5254204
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+C -0.6740800 0.1236703 1.2540138
+C -0.7976774 -1.0805586 0.4712150
+C -2.0849268 0.6599906 -0.4377868
+H -0.1367782 0.3543535 2.1893439
+H -0.6262446 -2.0347896 0.9448224
+H -2.7137049 1.1583601 -1.1628325
+C -1.3787468 1.2134391 0.6691026
+H -1.3654598 2.2395010 1.0191332
+C -1.9731077 -0.7798070 -0.4059581
+H -1.7999686 -1.2098612 -1.2608718
+H -2.9693707 -1.0491498 0.0005823
+22
+-388.108532913     xinge                    runpoint      3     runisomer      109     359.207
+C 1.8490005 -0.8284579 0.5613472
+H 1.4861494 -1.3516649 1.5342580
+H 2.8587512 -1.3986633 0.1096146
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+C 1.3973527 1.2035216 -0.6491093
+H 1.5024666 2.1186666 -0.9294382
+C 1.9023076 0.7200053 0.5188090
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+C -0.6702191 0.1309270 1.2545841
+C -0.7953679 -1.0833272 0.4708505
+C -2.0758296 0.6726786 -0.4402002
+H -0.1506950 0.3327142 2.1938775
+H -0.5950578 -2.0421876 0.9555254
+H -2.7303825 1.1437781 -1.1539290
+C -1.3749569 1.1980502 0.6744869
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+C -1.9840530 -0.7822787 -0.4117281
+H -1.8036141 -1.2235460 -1.3299662
+H -2.9836094 -1.1040670 0.0144392
+22
+-388.124284681 xinge    runpoint 2  runisomer  109
+C 1.84351 -0.822002 0.558574
+H 1.52791 -1.33568 1.54595
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+C -0.792479 -1.08489 0.471739
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+H -0.568426 -2.04904 0.964458
+H -2.74779 1.13436 -1.14511
+C -1.37249 1.18189 0.677858
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+H -1.81025 -1.24704 -1.42141
+H -2.98819 -1.16288 0.0259656
+22
+-388.171242 xinge    runpoint 1  runisomer  109
+C 1.8391604 -0.8164814 0.5559265
+H 1.5769146 -1.3097000 1.5445260
+H 2.8003316 -1.3607867 0.2661085
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+C -0.7889671 -1.0854387 0.4737279
+C -2.0552172 0.7014696 -0.4418878
+H -0.1758287 0.2721141 2.2008609
+H -0.5481843 -2.0520485 0.9700868
+H -2.7650329 1.1316905 -1.1360328
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+C -2.0067565 -0.7897795 -0.4215938
+H -1.8237875 -1.2680681 -1.5074457
+H -2.9799940 -1.2213688 0.0325596
+22
+-388.171242 xinge    runpoint 1  runisomer  109
+C 1.8391604 -0.8164814 0.5559265
+H 1.5769146 -1.3097000 1.5445260
+H 2.8003316 -1.3607867 0.2661085
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+C -0.7889671 -1.0854387 0.4737279
+C -2.0552172 0.7014696 -0.4418878
+H -0.1758287 0.2721141 2.2008609
+H -0.5481843 -2.0520485 0.9700868
+H -2.7650329 1.1316905 -1.1360328
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+H -1.8237875 -1.2680681 -1.5074457
+H -2.9799940 -1.2213688 0.0325596
+22
+-388.124284681 xinge    runpoint 2  runisomer  109
+C 1.83572 -0.811546 0.553777
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+C -0.784834 -1.08506 0.476573
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+H -2.78033 1.13649 -1.1255
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+H -1.84529 -1.28045 -1.57229
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+22
+-388.102286755     xinge                    runpoint      3     runisomer      109     340.782
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+H 2.7256157 -1.2880755 0.4280306
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+C -0.7801393 -1.0837578 0.4799429
+C -2.0345312 0.7284797 -0.4416719
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+H -0.5308894 -2.0414574 0.9696950
+H -2.7914339 1.1488602 -1.1120996
+C -1.3731260 1.1381231 0.6759477
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+H -1.8740478 -1.2818257 -1.6086707
+H -2.9257500 -1.3241941 0.0262684
+22
+-388.061387555     xinge                    runpoint      4     runisomer      109     244.37
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+H 2.7234871 -1.2601644 0.4903020
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+C -0.6462099 0.1529370 1.2680635
+C -0.7750006 -1.0814314 0.4834373
+C -2.0256532 0.7393057 -0.4420135
+H -0.1856791 0.1690100 2.2416808
+H -0.5337652 -2.0300354 0.9652727
+H -2.7964023 1.1685563 -1.0948958
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+H -1.9084534 -1.2718765 -1.6141024
+H -2.8861025 -1.3649884 0.0144540
+22
+-388.053933957     xinge                    runpoint      5     runisomer      109     220.477
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+H 2.7580979 -1.2450936 0.5342809
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+C -0.7695831 -1.0779103 0.4866159
+C -2.0184834 0.7475398 -0.4431970
+H -0.1834696 0.1381912 2.2606371
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+H -2.7941719 1.1952134 -1.0738738
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+H -1.9462512 -1.2516097 -1.5895268
+H -2.8458517 -1.3989362 0.0000793
+22
+-388.064307044     xinge                    runpoint      6     runisomer      109     243.656
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+H 1.7207113 -1.1306551 1.5610922
+H 2.8169585 -1.2377956 0.5597936
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+C 0.7940428 -1.0577409 -0.5550810
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+C -0.6340323 0.1460098 1.2778283
+C -0.7640625 -1.0730499 0.4890511
+C -2.0133945 0.7527705 -0.4454634
+H -0.1816339 0.1114188 2.2769362
+H -0.5571365 -2.0113406 0.9571951
+H -2.7848666 1.2284294 -1.0500707
+C -1.3814511 1.1174192 0.6621089
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+C -2.0481027 -0.8347394 -0.4735393
+H -1.9845405 -1.2236431 -1.5403928
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+22
+-388.065853229     xinge                    runpoint      7     runisomer      109     248.722
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+H 2.8804368 -1.2310110 0.5678814
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+C -0.6275500 0.1390102 1.2839166
+C -0.7585930 -1.0668705 0.4903918
+C -2.0105715 0.7547520 -0.4488788
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+H -0.5748116 -2.0106389 0.9569864
+H -2.7696985 1.2677593 -1.0253891
+C -1.3840365 1.1166464 0.6571262
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+C -2.0500065 -0.8447305 -0.4879107
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+22
+-388.059792903     xinge                    runpoint      8     runisomer      109     232.662
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+H 2.9330566 -1.2201347 0.5604995
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+C -0.7532798 -1.0596738 0.4904218
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+H -2.7504814 1.3125289 -1.0021111
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+22
+-388.046700542     xinge                    runpoint      9     runisomer      109     198.516
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+22
+-388.032595697     xinge                    runpoint      10     runisomer      109     165.5
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+22
+-388.039762880     xinge                    runpoint      11     runisomer      109     184.637
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
+-388.102442313     xinge                    runpoint      96     runisomer      109     343.831
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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diff --git a/scripts/TrajectoriesPreparation/Processing/reorder/ntraj2.xyz b/scripts/TrajectoriesPreparation/Processing/reorder/ntraj2.xyz
new file mode 100644
index 0000000..28cd226
--- /dev/null
+++ b/scripts/TrajectoriesPreparation/Processing/reorder/ntraj2.xyz
@@ -0,0 +1,14400 @@
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
+-388.102159371     xinge                    runpoint      203     runisomer      12     347.919
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+22
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+22
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+22
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+22
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+22
+-388.116911387     xinge                    runpoint      198     runisomer      12     381.962
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+22
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+22
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+22
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+22
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+22
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+22
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+22
+-388.107409701     xinge                    runpoint      191     runisomer      12     357.271
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+22
+-388.101947352     xinge                    runpoint      190     runisomer      12     346.075
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+22
+-388.096841220     xinge                    runpoint      189     runisomer      12     335.763
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+22
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+22
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+22
+-388.120411564     xinge                    runpoint      186     runisomer      12     393.402
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
+-388.099927285     xinge                    runpoint      152     runisomer      12     340.887
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
+-388.124230885     xinge                    runpoint      95     runisomer      12     402.785
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+22
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+22
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+22
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+22
+-388.099753719     xinge                    runpoint      91     runisomer      12     342.058
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+22
+-388.104015144     xinge                    runpoint      90     runisomer      12     351.356
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+22
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+22
+-388.101241598     xinge                    runpoint      88     runisomer      12     343.03
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+22
+-388.086237963     xinge                    runpoint      87     runisomer      12     306.215
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+22
+-388.080070788     xinge                    runpoint      86     runisomer      12     289.97
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+22
+-388.082495901     xinge                    runpoint      85     runisomer      12     293.514
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
+-388.082636532     xinge                    runpoint      18     runisomer      12     294.264
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+H 2.7683448 -1.2471263 0.3829055
+C 0.7511419 0.0090647 -1.3552999
+H 0.1416888 0.0071196 -2.2280679
+C 0.8673230 -1.1278398 -0.5206606
+H 0.7866257 -2.1036102 -1.1404738
+C 1.3480577 1.1863826 -0.8505656
+H 1.4736889 2.2926226 -1.0724325
+C 1.9859031 0.8227780 0.4008791
+H 2.4817279 1.5865724 1.1367021
+C -0.8950356 -0.0221172 1.4150364
+C -0.9066724 -1.1537554 0.6151124
+C -1.6913200 0.7711038 -0.4761536
+H -0.3812668 0.1084646 2.3723148
+H -1.0098801 -2.1169433 1.0936871
+H -1.9893025 1.3815366 -1.2808191
+C -1.4385834 1.0902405 0.8113596
+H -1.5443699 2.0038960 1.2619758
+C -1.8679119 -0.6559050 -0.5852758
+H -1.6909615 -1.1702093 -1.5035151
+H -2.9190257 -0.9715185 -0.2369788
+22
+-388.066975653     xinge                    runpoint      17     runisomer      12     255.258
+C 1.8570106 -0.6700044 0.5054345
+H 1.7977698 -1.1263280 1.6158150
+H 2.7958242 -1.2265984 0.4205901
+C 0.7501318 0.0002916 -1.3566801
+H 0.1106180 0.0360664 -2.2225567
+C 0.8547434 -1.1275404 -0.5128621
+H 0.7888248 -2.1471492 -1.2099212
+C 1.3422595 1.2012269 -0.8322842
+H 1.4739363 2.2564972 -1.1406151
+C 1.9907755 0.8278436 0.4050905
+H 2.4720464 1.5263284 1.1207816
+C -0.8913323 -0.0170980 1.4082763
+C -0.9101321 -1.1503033 0.6108740
+C -1.6867165 0.7708919 -0.4726648
+H -0.3323805 0.1262968 2.4128328
+H -1.0396219 -2.1265591 1.0566518
+H -1.9713257 1.3902885 -1.2887235
+C -1.4283694 1.0840378 0.8048213
+H -1.5560446 2.0832329 1.2770661
+C -1.8668881 -0.6662058 -0.5874341
+H -1.6814112 -1.1889554 -1.5067461
+H -2.9956768 -1.0034144 -0.2087919
+22
+-388.052751798     xinge                    runpoint      16     runisomer      12     220.367
+C 1.8619018 -0.6724706 0.5060056
+H 1.7786912 -1.0986209 1.5518039
+H 2.8304637 -1.2024026 0.4462084
+C 0.7482094 -0.0072172 -1.3584442
+H 0.0823258 0.0626956 -2.2226592
+C 0.8418420 -1.1280028 -0.5068230
+H 0.7948439 -2.1690203 -1.2533270
+C 1.3385109 1.2154166 -0.8110141
+H 1.4664315 2.2118579 -1.2134927
+C 1.9944280 0.8332165 0.4073166
+H 2.4597851 1.4585176 1.0997722
+C -0.8858955 -0.0123758 1.4050085
+C -0.9147416 -1.1465708 0.6051892
+C -1.6833000 0.7707649 -0.4707912
+H -0.2953288 0.1368622 2.4389912
+H -1.0645439 -2.1397168 1.0180835
+H -1.9573801 1.4073249 -1.2997575
+C -1.4181942 1.0802098 0.7985834
+H -1.5628305 2.1559269 1.2878089
+C -1.8670018 -0.6788544 -0.5874239
+H -1.6716911 -1.2082624 -1.5162398
+H -3.0489984 -1.0271018 -0.1898053
+22
+-388.055079044     xinge                    runpoint      15     runisomer      12     227.513
+C 1.8681663 -0.6762901 0.5087011
+H 1.7486392 -1.0629845 1.4827469
+H 2.8688571 -1.1743888 0.4585174
+C 0.7452754 -0.0128615 -1.3605596
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+C 0.8288934 -1.1295669 -0.5028630
+H 0.8038447 -2.1662289 -1.2674198
+C 1.3364775 1.2277327 -0.7873892
+H 1.4529233 2.1671091 -1.2895102
+C 1.9959704 0.8376553 0.4064567
+H 2.4556071 1.3989867 1.0888971
+C -0.8783596 -0.0081529 1.4059096
+C -0.9204258 -1.1429043 0.5981116
+C -1.6813246 0.7706675 -0.4713499
+H -0.2743349 0.1393830 2.4439535
+H -1.0836485 -2.1541870 0.9790493
+H -1.9462365 1.4285338 -1.3091303
+C -1.4082913 1.0803459 0.7934060
+H -1.5622868 2.2056089 1.2875609
+C -1.8685195 -0.6935504 -0.5854335
+H -1.6634341 -1.2260127 -1.5277758
+H -3.0733528 -1.0412596 -0.1820900
+22
+-388.079077365     xinge                    runpoint      14     runisomer      12     286.44
+C 1.8759311 -0.6807195 0.5116270
+H 1.7062871 -1.0280189 1.4302739
+H 2.9067345 -1.1426242 0.4576853
+C 0.7412637 -0.0162345 -1.3628821
+H 0.0472001 0.1047237 -2.2245621
+C 0.8162256 -1.1322696 -0.5011058
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+C 1.3357813 1.2374350 -0.7622520
+H 1.4351025 2.1273925 -1.3663621
+C 1.9946148 0.8400402 0.4015787
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+C -0.8687155 -0.0045915 1.4110090
+C -0.9270515 -1.1396226 0.5898000
+C -1.6809335 0.7706030 -0.4748596
+H -0.2705538 0.1338217 2.4262550
+H -1.0960234 -2.1673285 0.9405413
+H -1.9369813 1.4498061 -1.3127520
+C -1.3987438 1.0850107 0.7895901
+H -1.5532799 2.2253944 1.2740750
+C -1.8714883 -0.7098929 -0.5818286
+H -1.6579891 -1.2401742 -1.5370120
+H -3.0668376 -1.0456536 -0.1863150
+22
+-388.101217833     xinge                    runpoint      13     runisomer      12     337.741
+C 1.8853970 -0.6849279 0.5125418
+H 1.6495038 -1.0032207 1.4183853
+H 2.9395162 -1.1077640 0.4455035
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+C 0.8041899 -1.1358953 -0.5015095
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+C -0.8573025 -0.0017838 1.4197288
+C -0.9344168 -1.1369381 0.5804916
+C -1.6821186 0.7705533 -0.4813862
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+H -1.1009960 -2.1770142 0.9037170
+H -1.9293461 1.4681355 -1.3085710
+C -1.3895345 1.0940627 0.7871211
+H -1.5355071 2.2138978 1.2474600
+C -1.8758674 -0.7273779 -0.5770050
+H -1.6561289 -1.2495257 -1.5407879
+H -3.0300060 -1.0407294 -0.2022200
+22
+-388.086416656     xinge                    runpoint      12     runisomer      12     298.824
+C 1.8964393 -0.6886986 0.5108573
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+H 2.9632864 -1.0712676 0.4249301
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+C -0.8448818 0.0002283 1.4307697
+C -0.9422394 -1.1349038 0.5704954
+C -1.6847226 0.7704415 -0.4905240
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+H -1.0982745 -2.1822660 0.8699618
+H -1.9237416 1.4821311 -1.2969865
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+C -1.8814647 -0.7453658 -0.5713572
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+H -2.9667845 -1.0278317 -0.2283419
+22
+-388.041457486     xinge                    runpoint      11     runisomer      12     191.765
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+C -0.8327380 0.0014100 1.4419483
+C -0.9501575 -1.1334253 0.5601737
+C -1.6884673 0.7701200 -0.5014862
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+H -1.0879974 -2.1834478 0.8407988
+H -1.9211513 1.4921521 -1.2806957
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+C -1.8876324 -0.7630215 -0.5653537
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+22
+-388.027088813     xinge                    runpoint      10     runisomer      12     156.513
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+H 2.9784921 -1.0032785 0.3713099
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+C -0.8224632 0.0017646 1.4505514
+C -0.9577609 -1.1323100 0.5499313
+C -1.6929960 0.7693758 -0.5132588
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+H -1.0706838 -2.1820246 0.8177087
+H -1.9229334 1.5000726 -1.2640396
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+C -1.8926947 -0.7792297 -0.5596957
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+22
+-388.055939224     xinge                    runpoint      9     runisomer      12     221.855
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+H 2.9737781 -0.9780222 0.3432422
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+C -0.8149711 0.0014422 1.4550094
+C -0.9646312 -1.1313543 0.5401869
+C -1.6979421 0.7679976 -0.5248214
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+H -1.9304816 1.5083948 -1.2517090
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+C -1.8938760 -0.7926770 -0.5553104
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+22
+-388.073566972     xinge                    runpoint      8     runisomer      12     267.32
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+H 2.9664858 -0.9626905 0.3161849
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+C -0.9703796 -1.1304262 0.5313839
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+H -1.9447290 1.5186926 -1.2469601
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+22
+-388.066035761     xinge                    runpoint      7     runisomer      12     251.656
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+C -0.9746498 -1.1295257 0.5240025
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+H -1.9656903 1.5302226 -1.2502720
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+22
+-388.053387351     xinge                    runpoint      6     runisomer      12     221.317
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+C -0.8027537 -0.0020957 1.4551386
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+22
+-388.053069489     xinge                    runpoint      5     runisomer      12     220.936
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+22
+-388.070142354     xinge                    runpoint      4     runisomer      12     265.306
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+22
+-388.100818410     xinge                    runpoint      3     runisomer      12     341.844
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+22
+-388.122104906 xinge    runpoint 2  runisomer  12
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+22
+-388.171242 xinge    runpoint 1  runisomer  12
+C 1.9035474 -0.7034874 0.5273262
+H 1.7443978 -0.9853712 1.5322084
+H 2.8850628 -1.1524769 0.1994893
+C 0.6388335 0.0976228 -1.3032288
+H 0.3209230 0.0969102 -2.3441904
+C 0.7778305 -1.0684583 -0.4960903
+H 0.7437240 -2.1540030 -0.6891656
+C 1.2805698 1.1864123 -0.7075342
+H 1.2542348 2.3136736 -1.1445243
+C 1.9925186 0.7848363 0.4266695
+H 2.7021866 1.4594732 1.0462301
+C -0.7917624 -0.0158947 1.4548687
+C -0.9578615 -1.1310294 0.5288332
+C -1.7338551 0.7473034 -0.5721152
+H -0.3844030 -0.1423730 2.3955839
+H -0.7794995 -2.1431529 0.8914077
+H -2.1537859 1.4568129 -1.2933229
+C -1.2605997 1.1555686 0.7177391
+H -1.0779747 2.2332844 1.0355507
+C -1.8931596 -0.7986151 -0.5623450
+H -1.6920153 -1.3303490 -1.5221916
+H -3.0396271 -1.0662492 -0.2750582
+22
+-388.171242 xinge    runpoint 1  runisomer  12
+C 1.9035474 -0.7034874 0.5273262
+H 1.7443978 -0.9853712 1.5322084
+H 2.8850628 -1.1524769 0.1994893
+C 0.6388335 0.0976228 -1.3032288
+H 0.3209230 0.0969102 -2.3441904
+C 0.7778305 -1.0684583 -0.4960903
+H 0.7437240 -2.1540030 -0.6891656
+C 1.2805698 1.1864123 -0.7075342
+H 1.2542348 2.3136736 -1.1445243
+C 1.9925186 0.7848363 0.4266695
+H 2.7021866 1.4594732 1.0462301
+C -0.7917624 -0.0158947 1.4548687
+C -0.9578615 -1.1310294 0.5288332
+C -1.7338551 0.7473034 -0.5721152
+H -0.3844030 -0.1423730 2.3955839
+H -0.7794995 -2.1431529 0.8914077
+H -2.1537859 1.4568129 -1.2933229
+C -1.2605997 1.1555686 0.7177391
+H -1.0779747 2.2332844 1.0355507
+C -1.8931596 -0.7986151 -0.5623450
+H -1.6920153 -1.3303490 -1.5221916
+H -3.0396271 -1.0662492 -0.2750582
+22
+-388.122104906 xinge    runpoint 2  runisomer  12
+C 1.89766 -0.69938 0.521834
+H 1.80039 -1.03774 1.61216
+H 2.84757 -1.19688 0.194209
+C 0.62766 0.109667 -1.29856
+H 0.357244 0.0898098 -2.33392
+C 0.785306 -1.0676 -0.49237
+H 0.71375 -2.05386 -0.658164
+C 1.27612 1.17589 -0.716619
+H 1.25132 2.35657 -1.06215
+C 1.99167 0.777341 0.430369
+H 2.72945 1.50723 1.04541
+C -0.79274 -0.0188642 1.44999
+C -0.948553 -1.13184 0.537631
+C -1.73721 0.745542 -0.572311
+H -0.422407 -0.148647 2.35411
+H -0.757871 -2.12983 0.912849
+H -2.18478 1.41598 -1.2927
+C -1.24742 1.15806 0.709717
+H -1.05278 2.14881 0.997781
+C -1.90483 -0.792565 -0.567353
+H -1.69889 -1.33159 -1.5084
+H -2.95966 -1.05752 -0.288719
+22
+-388.107542844     xinge                    runpoint      3     runisomer      12     355.599
+C 1.8921531 -0.6961075 0.5175225
+H 1.8539404 -1.0889740 1.6788420
+H 2.8064198 -1.2384585 0.1882503
+C 0.6160098 0.1198775 -1.2946928
+H 0.3878758 0.0833169 -2.3275276
+C 0.7932905 -1.0631902 -0.4869697
+H 0.6815488 -1.9860887 -0.6440753
+C 1.2738416 1.1688225 -0.7241194
+H 1.2478837 2.3673150 -0.9734779
+C 1.9913135 0.7721244 0.4335118
+H 2.7375574 1.5358346 1.0314673
+C -0.7962512 -0.0211684 1.4397310
+C -0.9382735 -1.1321239 0.5476408
+C -1.7399988 0.7435400 -0.5709792
+H -0.4425062 -0.1549282 2.3535007
+H -0.7418235 -2.1193703 0.9346925
+H -2.2157494 1.3751509 -1.2934916
+C -1.2345800 1.1577780 0.7009124
+H -1.0279302 2.0769109 0.9639504
+C -1.9168881 -0.7858991 -0.5723691
+H -1.7060634 -1.3290248 -1.4931679
+H -2.8740226 -1.0474090 -0.3020197
+22
+-388.070232391     xinge                    runpoint      4     runisomer      12     266.496
+C 1.8871908 -0.6943208 0.5155499
+H 1.9028171 -1.1330567 1.7197869
+H 2.7652273 -1.2760254 0.1803354
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+H 0.4106694 0.0772540 -2.3295881
+C 0.8018045 -1.0520638 -0.4795061
+H 0.6428702 -1.9880755 -0.6534609
+C 1.2740896 1.1656695 -0.7291342
+H 1.2433945 2.3459664 -0.8840097
+C 1.9915248 0.7694221 0.4359509
+H 2.7251642 1.5422321 1.0042843
+C -0.8020014 -0.0226964 1.4245931
+C -0.9274982 -1.1317742 0.5582573
+C -1.7421374 0.7410738 -0.5681384
+H -0.4454863 -0.1604608 2.3922508
+H -0.7312633 -2.1136064 0.9569862
+H -2.2471411 1.3382133 -1.2975368
+C -1.2228409 1.1519621 0.6905191
+H -0.9962093 2.0524617 0.9440784
+C -1.9265197 -0.7782473 -0.5773119
+H -1.7121406 -1.3241339 -1.4811089
+H -2.8141696 -1.0433495 -0.3062826
+22
+-388.059493109     xinge                    runpoint      5     runisomer      12     238.941
+C 1.8830225 -0.6943462 0.5163958
+H 1.9443233 -1.1665299 1.7305291
+H 2.7274798 -1.3087662 0.1695200
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+C 0.8103548 -1.0357074 -0.4704372
+H 0.5992341 -2.0441444 -0.6832720
+C 1.2770152 1.1663309 -0.7309384
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+C 1.9921914 0.7691160 0.4374161
+H 2.6940506 1.5267611 0.9663080
+C -0.8089533 -0.0236220 1.4071472
+C -0.9166690 -1.1309336 0.5689015
+C -1.7437168 0.7380501 -0.5640889
+H -0.4404860 -0.1615356 2.4462834
+H -0.7261110 -2.1128456 0.9794631
+H -2.2782911 1.3073519 -1.3047652
+C -1.2125973 1.1401891 0.6783885
+H -0.9547406 2.0849250 0.9407570
+C -1.9308513 -0.7690948 -0.5823425
+H -1.7160357 -1.3183733 -1.4762260
+H -2.8124286 -1.0544225 -0.2914319
+22
+-388.079785854     xinge                    runpoint      6     runisomer      12     284.248
+C 1.8799326 -0.6962924 0.5202186
+H 1.9759680 -1.1874256 1.7105546
+H 2.6960825 -1.3359416 0.1550743
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+H 0.5594807 -2.1105269 -0.7237230
+C 1.2825637 1.1699131 -0.7290681
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+C -0.8161068 -0.0241123 1.3900619
+C -0.9061592 -1.1299949 0.5790634
+C -1.7450070 0.7345171 -0.5594309
+H -0.4358614 -0.1550641 2.4919705
+H -0.7263864 -2.1158381 1.0013870
+H -2.3071768 1.2829738 -1.3130419
+C -1.2034112 1.1253958 0.6653270
+H -0.9103502 2.1459225 0.9460237
+C -1.9300379 -0.7588146 -0.5869768
+H -1.7174183 -1.3125403 -1.4805917
+H -2.8650186 -1.0799349 -0.2579782
+22
+-388.085997561     xinge                    runpoint      7     runisomer      12     298.526
+C 1.8782242 -0.7001373 0.5269543
+H 1.9956059 -1.1947828 1.6618084
+H 2.6730312 -1.3566221 0.1364352
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+H 0.5311626 -2.1586588 -0.7663862
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+H 1.2170721 2.1805664 -0.6672245
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+C -0.8227677 -0.0241975 1.3752504
+C -0.8962743 -1.1294992 0.5882884
+C -1.7463747 0.7306245 -0.5549194
+H -0.4362283 -0.1398120 2.5153595
+H -0.7320564 -2.1204081 1.0216520
+H -2.3310293 1.2644987 -1.3192041
+C -1.1946686 1.1108855 0.6522523
+H -0.8717165 2.2036533 0.9511552
+C -1.9267104 -0.7487239 -0.5901280
+H -1.7169890 -1.3062623 -1.4934756
+H -2.9383221 -1.1092148 -0.2172889
+22
+-388.061867015     xinge                    runpoint      8     runisomer      12     240.715
+C 1.8781658 -0.7057366 0.5362098
+H 2.0016479 -1.1890327 1.5894262
+H 2.6592947 -1.3696035 0.1132737
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+C 1.9916335 0.7737991 0.4304240
+H 2.5732669 1.4312074 0.8632302
+C -0.8284910 -0.0238080 1.3639333
+C -0.8872775 -1.1299943 0.5961758
+C -1.7481776 0.7265454 -0.5512751
+H -0.4433884 -0.1159017 2.5104737
+H -0.7428747 -2.1243843 1.0391168
+H -2.3473288 1.2512610 -1.3204679
+C -1.1860131 1.0988076 0.6397850
+H -0.8441687 2.2397233 0.9511807
+C -1.9229539 -0.7400998 -0.5910813
+H -1.7163045 -1.2980579 -1.5115279
+H -3.0046846 -1.1329975 -0.1797511
+22
+-388.035971485     xinge                    runpoint      9     runisomer      12     178.012
+C 1.8798961 -0.7127167 0.5469343
+H 1.9936977 -1.1736832 1.5050507
+H 2.6548548 -1.3735461 0.0857245
+C 0.5427190 0.1361120 -1.2880154
+H 0.4051746 0.0487127 -2.3875769
+C 0.8249011 -0.9788169 -0.4367978
+H 0.5216719 -2.1604977 -0.8384716
+C 1.3120210 1.1789756 -0.7026506
+H 1.1751561 2.1835385 -0.5958027
+C 1.9876247 0.7720689 0.4218936
+H 2.5715584 1.4349784 0.8718543
+C -0.8330219 -0.0228246 1.3567671
+C -0.8793938 -1.1318912 0.6023821
+C -1.7506613 0.7224140 -0.5490388
+H -0.4573043 -0.0842726 2.4768765
+H -0.7583086 -2.1263820 1.0529543
+H -2.3546046 1.2430415 -1.3154284
+C -1.1773093 1.0903429 0.6282993
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+C -1.9197394 -0.7338342 -0.5896727
+H -1.7171274 -1.2861174 -1.5302004
+H -3.0500006 -1.1465910 -0.1511527
+22
+-388.035945928     xinge                    runpoint      10     runisomer      12     174.476
+C 1.8833069 -0.7202078 0.5568646
+H 1.9735805 -1.1585729 1.4326325
+H 2.6587966 -1.3672320 0.0548074
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+H 0.3854150 0.0441533 -2.3804775
+C 0.8208427 -0.9725815 -0.4318907
+H 0.5415634 -2.1113412 -0.8621099
+C 1.3242041 1.1787481 -0.6890436
+H 1.1457006 2.2380148 -0.5827441
+C 1.9820527 0.7678589 0.4108018
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+C -0.8363049 -0.0211215 1.3537903
+C -0.8727981 -1.1353607 0.6066351
+C -1.7538887 0.7183059 -0.5484807
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+H -0.7775630 -2.1262297 1.0628599
+H -2.3528333 1.2402530 -1.3044905
+C -1.1685557 1.0860148 0.6180040
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+C -1.9174322 -0.7304810 -0.5860250
+H -1.7208281 -1.2692109 -1.5453602
+H -3.0683998 -1.1482580 -0.1341536
+22
+-388.047279869     xinge                    runpoint      11     runisomer      12     201.894
+C 1.8880895 -0.7267570 0.5625566
+H 1.9450511 -1.1605637 1.4079116
+H 2.6694537 -1.3498747 0.0228247
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+C 0.8134973 -0.9699156 -0.4288357
+H 0.5762482 -2.0334053 -0.8756606
+C 1.3358491 1.1792735 -0.6745938
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+C 1.9769391 0.7625738 0.3992568
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+C -0.8385568 -0.0185883 1.3541925
+C -0.8676091 -1.1402961 0.6087601
+C -1.7577139 0.7142236 -0.5495693
+H -0.4959549 -0.0042509 2.3503481
+H -0.7996765 -2.1249801 1.0690859
+H -2.3434911 1.2439133 -1.2898738
+C -1.1598618 1.0857784 0.6089625
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+C -1.9161812 -0.7303205 -0.5803247
+H -1.7280978 -1.2472451 -1.5543294
+H -3.0580935 -1.1377895 -0.1297395
+22
+-388.058411969     xinge                    runpoint      12     runisomer      12     232.553
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+H 2.6847775 -1.3214926 -0.0068357
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+C 1.3457132 1.1821120 -0.6605768
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+C 1.9740845 0.7573299 0.3894573
+H 2.6448039 1.5167546 1.0027661
+C -0.8403575 -0.0151855 1.3560861
+C -0.8638718 -1.1463547 0.6086939
+C -1.7617962 0.7101130 -0.5520074
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+H -0.8236575 -2.1245167 1.0722937
+H -2.3292197 1.2554078 -1.2751394
+C -1.1515010 1.0888536 0.6010373
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+H -1.7388710 -1.2213970 -1.5563134
+H -3.0198530 -1.1159743 -0.1377889
+22
+-388.072036396     xinge                    runpoint      13     runisomer      12     263.564
+C 1.9012487 -0.7355420 0.5569270
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+H 2.7029661 -1.2833131 -0.0306410
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+C -0.8424938 -0.0110306 1.3570466
+C -0.8615381 -1.1530872 0.6064778
+C -1.7656902 0.7059138 -0.5553620
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+H -0.8486063 -2.1268006 1.0732677
+H -2.3129627 1.2758524 -1.2640789
+C -1.1440314 1.0933511 0.5937665
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+H -1.7523611 -1.1939528 -1.5524215
+H -2.9576854 -1.0848340 -0.1567810
+22
+-388.068592590     xinge                    runpoint      14     runisomer      12     256.308
+C 1.9092193 -0.7400499 0.5500146
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+H 2.7229565 -1.2379567 -0.0458577
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+C -0.8604603 -1.1600934 0.6022234
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+22
+-388.059661065     xinge                    runpoint      15     runisomer      12     238.538
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+22
+-388.071294366     xinge                    runpoint      16     runisomer      12     263.855
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+22
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+C -0.8624159 -1.1806766 0.5793136
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+H -0.9439673 -2.1661973 1.0587486
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
+-388.078727300     xinge                    runpoint      32     runisomer      12     282.827
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+22
+-388.083043876     xinge                    runpoint      33     runisomer      12     293.128
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
+-388.091017154     xinge                    runpoint      68     runisomer      12     317.708
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+22
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+22
+-388.133566846     xinge                    runpoint      70     runisomer      12     423.957
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+22
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+22
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+22
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+-388.111932896     xinge                    runpoint      74     runisomer      12     369.984
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+22
+-388.114442620     xinge                    runpoint      75     runisomer      12     374.246
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+22
+-388.094214489     xinge                    runpoint      76     runisomer      12     326.782
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+22
+-388.078827914     xinge                    runpoint      77     runisomer      12     288.691
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+22
+-388.081798122     xinge                    runpoint      78     runisomer      12     294.453
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+22
+-388.094424562     xinge                    runpoint      79     runisomer      12     327.141
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+22
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+22
+-388.106243971     xinge                    runpoint      81     runisomer      12     354.084
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+22
+-388.089228845     xinge                    runpoint      82     runisomer      12     312.51
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+22
+-388.079363289     xinge                    runpoint      83     runisomer      12     288.312
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+22
+-388.086048338     xinge                    runpoint      84     runisomer      12     304.31
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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diff --git a/scripts/TrajectoriesPreparation/Processing/reorder/ntraj3.xyz b/scripts/TrajectoriesPreparation/Processing/reorder/ntraj3.xyz
new file mode 100644
index 0000000..7d43dd6
--- /dev/null
+++ b/scripts/TrajectoriesPreparation/Processing/reorder/ntraj3.xyz
@@ -0,0 +1,14400 @@
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
+-388.096454541     xinge                    runpoint      92     runisomer      10     317.467
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
+-388.081327240     xinge                    runpoint      80     runisomer      10     275.755
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
+-388.103539545     xinge                    runpoint      63     runisomer      10     332.057
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
+-388.088983658     xinge                    runpoint      49     runisomer      10     295.748
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+C -1.9793639 0.6678405 -0.5117927
+H -0.4202971 0.2261593 2.2899871
+H -0.6680037 -2.0214083 1.0109866
+H -2.8109546 1.2546381 -1.1298184
+C -1.4024062 1.2126397 0.5963297
+H -1.3064744 2.2595839 0.9306394
+C -1.7775331 -0.8868743 -0.5694545
+H -1.6091683 -1.2346338 -1.5191664
+H -2.8414254 -1.3246726 -0.1940498
+22
+-388.071169715     xinge                    runpoint      12     runisomer      10     246.805
+C 1.9194799 -0.8260516 0.4451687
+H 1.8390976 -1.4121702 1.3295159
+H 2.6909499 -1.2772765 -0.1238141
+C 0.7672959 0.1675301 -1.3583526
+H 0.2209890 0.3266851 -2.2935718
+C 0.7464406 -0.9561065 -0.5885366
+H 0.4612443 -1.9455346 -0.8225747
+C 1.3561054 1.1120755 -0.5790578
+H 1.4013203 2.1040535 -1.0514122
+C 2.0249940 0.6600288 0.5092742
+H 2.4540897 1.2238802 1.2788711
+C -0.7530397 0.1817081 1.4205371
+C -0.8511393 -1.0558853 0.6577222
+C -1.9785460 0.6567513 -0.5159101
+H -0.3862475 0.2625346 2.3552147
+H -0.6424246 -1.9942399 1.0331172
+H -2.8132476 1.2424771 -1.1267973
+C -1.4064883 1.2348951 0.5990386
+H -1.3092033 2.1940098 0.9296275
+C -1.7760944 -0.8792616 -0.5747219
+H -1.6441048 -1.2743146 -1.4924967
+H -2.8558373 -1.3568907 -0.1960985
+22
+-388.052351583     xinge                    runpoint      11     runisomer      10     201.921
+C 1.9210015 -0.8272932 0.4467227
+H 1.8371429 -1.4517137 1.3857835
+H 2.7206503 -1.3154050 -0.1521718
+C 0.7714702 0.1808679 -1.3516244
+H 0.2503635 0.3014473 -2.3162349
+C 0.7401539 -0.9642981 -0.5953680
+H 0.4579728 -1.8685833 -0.8019097
+C 1.3598659 1.1135106 -0.5775576
+H 1.3719101 2.0513439 -1.0856605
+C 2.0133687 0.6598773 0.5082432
+H 2.4327087 1.2156119 1.2697558
+C -0.7461227 0.1750228 1.4149680
+C -0.8494560 -1.0572812 0.6541724
+C -1.9790514 0.6468370 -0.5206148
+H -0.3395067 0.3027968 2.4496690
+H -0.6135065 -1.9856134 1.0640703
+H -2.7944394 1.2170035 -1.1157383
+C -1.4101588 1.2531845 0.6018961
+H -1.3159667 2.1561474 0.9324441
+C -1.7782065 -0.8698098 -0.5747993
+H -1.6681882 -1.3284322 -1.4950033
+H -2.8493641 -1.3792672 -0.2068022
+22
+-388.052706741     xinge                    runpoint      10     runisomer      10     197.336
+C 1.9216348 -0.8296073 0.4480228
+H 1.8342514 -1.4825311 1.4347141
+H 2.7535675 -1.3489770 -0.1773258
+C 0.7737531 0.1918923 -1.3464259
+H 0.2835248 0.2785706 -2.3329551
+C 0.7362647 -0.9703182 -0.5998927
+H 0.4445750 -1.8420702 -0.8024912
+C 1.3649992 1.1177038 -0.5769114
+H 1.3451989 2.0133470 -1.1124026
+C 2.0011003 0.6585055 0.5069893
+H 2.4227813 1.2182876 1.2738205
+C -0.7401697 0.1678889 1.4079840
+C -0.8476778 -1.0557723 0.6502859
+C -1.9804600 0.6385044 -0.5253274
+H -0.2959337 0.3410234 2.5328270
+H -0.5830141 -1.9922477 1.1008317
+H -2.7587004 1.1807748 -1.1000833
+C -1.4136216 1.2643235 0.6037536
+H -1.3243704 2.1746627 0.9488814
+C -1.7836125 -0.8594930 -0.5706016
+H -1.6821882 -1.3906537 -1.5160975
+H -2.8230295 -1.3898069 -0.2243577
+22
+-388.046171812     xinge                    runpoint      9     runisomer      10     182.322
+C 1.9218210 -0.8339173 0.4492405
+H 1.8318399 -1.4981547 1.4659229
+H 2.7807011 -1.3723695 -0.1923912
+C 0.7740215 0.1997863 -1.3428729
+H 0.3201387 0.2596947 -2.3428589
+C 0.7354330 -0.9722972 -0.6017683
+H 0.4149119 -1.8839619 -0.8288782
+C 1.3712352 1.1240788 -0.5771146
+H 1.3228720 2.0001441 -1.1341933
+C 1.9886227 0.6560248 0.5060737
+H 2.4230453 1.2299950 1.2889902
+C -0.7346860 0.1611785 1.4012136
+C -0.8454491 -1.0523152 0.6466022
+C -1.9820270 0.6318133 -0.5293124
+H -0.2632042 0.3726364 2.5854216
+H -0.5546904 -2.0042745 1.1372786
+H -2.7149593 1.1398943 -1.0865679
+C -1.4167909 1.2683516 0.6045767
+H -1.3351822 2.2423356 0.9766285
+C -1.7917906 -0.8496717 -0.5637449
+H -1.6874661 -1.4496328 -1.5385890
+H -2.7806098 -1.3879324 -0.2460975
+22
+-388.038422043     xinge                    runpoint      8     runisomer      10     165.41
+C 1.9218012 -0.8405994 0.4503859
+H 1.8305673 -1.4959972 1.4746441
+H 2.7969299 -1.3824737 -0.1936872
+C 0.7723721 0.2041355 -1.3408949
+H 0.3587992 0.2460202 -2.3470947
+C 0.7368220 -0.9726715 -0.6016288
+H 0.3797454 -1.9628227 -0.8736400
+C 1.3782884 1.1323919 -0.5783762
+H 1.3060189 2.0147002 -1.1510454
+C 1.9765735 0.6528976 0.5064057
+H 2.4292412 1.2450319 1.3081434
+C -0.7295172 0.1555980 1.3953638
+C -0.8423943 -1.0479026 0.6436223
+C -1.9826443 0.6264197 -0.5316290
+H -0.2442963 0.3948007 2.6003430
+H -0.5324836 -2.0120362 1.1671627
+H -2.6770794 1.1042286 -1.0856269
+C -1.4194219 1.2677355 0.6052317
+H -1.3508809 2.3255772 1.0036147
+C -1.8019599 -0.8414306 -0.5555341
+H -1.6849794 -1.4955765 -1.5503700
+H -2.7295294 -1.3752603 -0.2684046
+22
+-388.047029453     xinge                    runpoint      7     runisomer      10     187.812
+C 1.9216792 -0.8496155 0.4513773
+H 1.8304755 -1.4762790 1.4601697
+H 2.8001766 -1.3782200 -0.1800437
+C 0.7690961 0.2049185 -1.3402200
+H 0.3973175 0.2381408 -2.3486892
+C 0.7392673 -0.9744724 -0.6003496
+H 0.3528054 -2.0408749 -0.9261563
+C 1.3858382 1.1427566 -0.5811412
+H 1.2955639 2.0519908 -1.1594767
+C 1.9655350 0.6496553 0.5087879
+H 2.4366387 1.2572770 1.3237395
+C -0.7246324 0.1517099 1.3907680
+C -0.8382417 -1.0432540 0.6416346
+C -1.9812527 0.6218877 -0.5313836
+H -0.2401056 0.4058267 2.5758281
+H -0.5192238 -2.0094971 1.1860843
+H -2.6585386 1.0836718 -1.1078392
+C -1.4214124 1.2646090 0.6064089
+H -1.3723566 2.3965803 1.0202544
+C -1.8129006 -0.8352352 -0.5468520
+H -1.6754799 -1.5224482 -1.5458907
+H -2.6825322 -1.3569651 -0.2863631
+22
+-388.070968674     xinge                    runpoint      6     runisomer      10     246.925
+C 1.9214435 -0.8605527 0.4520054
+H 1.8310225 -1.4419505 1.4258628
+H 2.7910264 -1.3603041 -0.1524100
+C 0.7646234 0.2024282 -1.3404170
+H 0.4332493 0.2360196 -2.3517499
+C 0.7420510 -0.9792666 -0.5985427
+H 0.3416544 -2.0973008 -0.9787817
+C 1.3935615 1.1553351 -0.5858461
+H 1.2923343 2.1026700 -1.1547606
+C 1.9558552 0.6467191 0.5136081
+H 2.4417364 1.2623631 1.3307795
+C -0.7200505 0.1499397 1.3875530
+C -0.8328755 -1.0387687 0.6406924
+C -1.9777654 0.6183353 -0.5284677
+H -0.2502994 0.4048469 2.5132124
+H -0.5162148 -1.9946287 1.1919866
+H -2.6613381 1.0803655 -1.1549304
+C -1.4228089 1.2601560 0.6083790
+H -1.3989057 2.4404139 1.0221511
+C -1.8229375 -0.8309204 -0.5383288
+H -1.6597961 -1.5274091 -1.5239022
+H -2.6573534 -1.3421000 -0.2939926
+22
+-388.090071434     xinge                    runpoint      5     runisomer      10     293.239
+C 1.9209282 -0.8725340 0.4518123
+H 1.8309265 -1.3994994 1.3808061
+H 2.7731864 -1.3313663 -0.1140696
+C 0.7594304 0.1971850 -1.3410318
+H 0.4645603 0.2390565 -2.3598754
+C 0.7448165 -0.9875391 -0.5965990
+H 0.3489586 -2.1236265 -1.0266601
+C 1.4011971 1.1700426 -0.5926486
+H 1.2967755 2.1571860 -1.1335731
+C 1.9475986 0.6443679 0.5207522
+H 2.4428018 1.2582806 1.3275429
+C -0.7158911 0.1505295 1.3855127
+C -0.8263502 -1.0345377 0.6406352
+C -1.9732055 0.6165233 -0.5238210
+H -0.2727729 0.3921355 2.4181335
+H -0.5232154 -1.9691156 1.1851789
+H -2.6741694 1.0873889 -1.2164966
+C -1.4237363 1.2549696 0.6111559
+H -1.4290998 2.4506187 1.0082449
+C -1.8306058 -0.8281239 -0.5302970
+H -1.6389097 -1.5100373 -1.4857624
+H -2.6686826 -1.3389594 -0.2866416
+22
+-388.089528517     xinge                    runpoint      4     runisomer      10     297.22
+C 1.9197118 -0.8841287 0.4499655
+H 1.8279569 -1.3596544 1.3418222
+H 2.7546043 -1.2963988 -0.0711829
+C 0.7539570 0.1898571 -1.3417647
+H 0.4901427 0.2461782 -2.3743002
+C 0.7473993 -0.9992229 -0.5948063
+H 0.3747961 -2.1175212 -1.0665355
+C 1.4085747 1.1864622 -0.6013308
+H 1.3087492 2.2079781 -1.0951012
+C 1.9405683 0.6427367 0.5296411
+H 2.4399705 1.2453778 1.3154724
+C -0.7125728 0.1534127 1.3836316
+C -0.8188898 -1.0303171 0.6411078
+C -1.9687828 0.6172064 -0.5187166
+H -0.3012671 0.3704913 2.3059414
+H -0.5384219 -1.9383806 1.1684614
+H -2.6833126 1.0961075 -1.2782249
+C -1.4243508 1.2493449 0.6146201
+H -1.4612529 2.4257331 0.9794081
+C -1.8357610 -0.8269430 -0.5225203
+H -1.6138886 -1.4723528 -1.4352594
+H -2.7152605 -1.3469473 -0.2646412
+22
+-388.099303725     xinge                    runpoint      3     runisomer      10     322.711
+C 1.9170542 -0.8936088 0.4455182
+H 1.8193097 -1.3347590 1.3301165
+H 2.7477642 -1.2624616 -0.0324513
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+C 0.7497535 -1.0139390 -0.5934034
+H 0.4176856 -2.0802646 -1.0962445
+C 1.4156141 1.2038843 -0.6113434
+H 1.3275078 2.2502284 -1.0409863
+C 1.9343398 0.6418016 0.5393185
+H 2.4352829 1.2262834 1.2989467
+C -0.7112311 0.1580109 1.3792385
+C -0.8108740 -1.0255257 0.6415627
+C -1.9652804 0.6206952 -0.5141509
+H -0.3205547 0.3477175 2.2116479
+H -0.5585975 -1.9115494 1.1471817
+H -2.6797785 1.1009393 -1.3289734
+C -1.4248246 1.2433314 0.6185504
+H -1.4936111 2.3686308 0.9381248
+C -1.8395505 -0.8277412 -0.5141172
+H -1.5854708 -1.4198650 -1.3798797
+H -2.7808254 -1.3574315 -0.2331277
+22
+-388.117494311 xinge    runpoint 2  runisomer  10
+C 1.9121 -0.899874 0.438419
+H 1.80352 -1.33048 1.35586
+H 2.76533 -1.2361 -0.00570759
+C 0.743557 0.17196 -1.34357
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+H 2.43249 1.20553 1.28468
+C -0.713667 0.163386 1.3684
+C -0.802756 -1.01946 0.64133
+C -1.96304 0.626826 -0.51073
+H -0.307021 0.335313 2.1857
+H -0.579912 -1.89951 1.12815
+H -2.65961 1.09958 -1.36211
+C -1.42532 1.23655 0.622578
+H -1.52464 2.2887 0.889021
+C -1.84341 -0.830342 -0.503731
+H -1.55315 -1.36265 -1.33251
+H -2.8471 -1.36206 -0.19846
+22
+-388.171242 xinge    runpoint 1  runisomer  10
+C 1.9045781 -0.9031742 0.4299927
+H 1.7822316 -1.3414198 1.4068568
+H 2.8100437 -1.2191907 0.0077908
+C 0.7391671 0.1629116 -1.3449776
+H 0.5331546 0.2757786 -2.4267452
+C 0.7543523 -1.0489827 -0.5921664
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+C 1.4286171 1.2379427 -0.6321695
+H 1.3799418 2.3048138 -0.9015448
+C 1.9219322 0.6411885 0.5562378
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+C -0.7199989 0.1694673 1.3510398
+C -0.7949104 -1.0118404 0.6398310
+C -1.9621084 0.6350744 -0.5087555
+H -0.2563141 0.3346216 2.2347599
+H -0.5997387 -1.9092580 1.1164374
+H -2.6224983 1.0920577 -1.3748016
+C -1.4259170 1.2278318 0.6260845
+H -1.5538874 2.2064871 0.8396904
+C -1.8485151 -0.8339354 -0.4899184
+H -1.5148674 -1.3130543 -1.3091428
+H -2.9008704 -1.3565295 -0.1659481
+22
+-388.171242 xinge    runpoint 1  runisomer  10
+C 1.9045781 -0.9031742 0.4299927
+H 1.7822316 -1.3414198 1.4068568
+H 2.8100437 -1.2191907 0.0077908
+C 0.7391671 0.1629116 -1.3449776
+H 0.5331546 0.2757786 -2.4267452
+C 0.7543523 -1.0489827 -0.5921664
+H 0.5403197 -1.9407768 -1.1261825
+C 1.4286171 1.2379427 -0.6321695
+H 1.3799418 2.3048138 -0.9015448
+C 1.9219322 0.6411885 0.5562378
+H 2.4359087 1.1881185 1.2797798
+C -0.7199989 0.1694673 1.3510398
+C -0.7949104 -1.0118404 0.6398310
+C -1.9621084 0.6350744 -0.5087555
+H -0.2563141 0.3346216 2.2347599
+H -0.5997387 -1.9092580 1.1164374
+H -2.6224983 1.0920577 -1.3748016
+C -1.4259170 1.2278318 0.6260845
+H -1.5538874 2.2064871 0.8396904
+C -1.8485151 -0.8339354 -0.4899184
+H -1.5148674 -1.3130543 -1.3091428
+H -2.9008704 -1.3565295 -0.1659481
+22
+-388.117494311 xinge    runpoint 2  runisomer  10
+C 1.8953 -0.904527 0.421791
+H 1.7589 -1.35818 1.46127
+H 2.87045 -1.20853 0.0138867
+C 0.7356 0.154722 -1.34689
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+C 0.757379 -1.06573 -0.591578
+H 0.607321 -1.87471 -1.13956
+C 1.4346 1.25247 -0.641273
+H 1.41019 2.32188 -0.826368
+C 1.91474 0.641072 0.561423
+H 2.44802 1.17685 1.28824
+C -0.7279 0.177039 1.33182
+C -0.787498 -1.00337 0.636852
+C -1.96231 0.644658 -0.508268
+H -0.192315 0.336716 2.3111
+H -0.61788 -1.93807 1.11224
+H -2.57104 1.08032 -1.3678
+C -1.42655 1.21516 0.62826
+H -1.58332 2.15464 0.799785
+C -1.85549 -0.83786 -0.472128
+H -1.47031 -1.27775 -1.31775
+H -2.93419 -1.3398 -0.139307
+22
+-388.106445454     xinge                    runpoint      3     runisomer      10     339.247
+C 1.8855915 -0.9048316 0.4148574
+H 1.7366043 -1.3737368 1.5021072
+H 2.9297082 -1.1998531 0.0196785
+C 0.7330204 0.1479579 -1.3492920
+H 0.5375505 0.2842233 -2.4324948
+C 0.7614808 -1.0784702 -0.5895203
+H 0.6687349 -1.8488581 -1.1725029
+C 1.4402605 1.2640768 -0.6485302
+H 1.4408453 2.3374510 -0.7539387
+C 1.9067706 0.6411063 0.5639073
+H 2.4672415 1.1704784 1.3083165
+C -0.7352512 0.1864249 1.3146430
+C -0.7805087 -0.9954642 0.6325510
+C -1.9632513 0.6545711 -0.5089796
+H -0.1357927 0.3363458 2.3768343
+H -0.6355287 -1.9748802 1.1118054
+H -2.5109624 1.0684292 -1.3464148
+C -1.4271174 1.1974187 0.6285944
+H -1.6156355 2.1576102 0.7755197
+C -1.8641562 -0.8421100 -0.4514198
+H -1.4256106 -1.2536786 -1.3493405
+H -2.9432753 -1.3128427 -0.1206336
+22
+-388.087872511     xinge                    runpoint      4     runisomer      10     292.646
+C 1.8765892 -0.9045813 0.4098271
+H 1.7173468 -1.3842034 1.5200475
+H 2.9744003 -1.1904083 0.0296362
+C 0.7315546 0.1430574 -1.3520000
+H 0.5329793 0.2810647 -2.4235404
+C 0.7665372 -1.0862524 -0.5855926
+H 0.7236853 -1.8726673 -1.2318882
+C 1.4455706 1.2722149 -0.6534609
+H 1.4704576 2.3538652 -0.6877412
+C 1.8983866 0.6415411 0.5639891
+H 2.4885564 1.1648788 1.3336951
+C -0.7407574 0.1972918 1.3015767
+C -0.7738948 -0.9895704 0.6272141
+C -1.9642461 0.6635817 -0.5101457
+H -0.0969102 0.3326347 2.4151987
+H -0.6535487 -2.0072860 1.1109058
+H -2.4515737 1.0631365 -1.3222345
+C -1.4280285 1.1768236 0.6272227
+H -1.6481346 2.2029982 0.7655707
+C -1.8737419 -0.8468437 -0.4296850
+H -1.3907102 -1.2346138 -1.3866518
+H -2.9280120 -1.2780637 -0.1104508
+22
+-388.073059263     xinge                    runpoint      5     runisomer      10     251.797
+C 1.8690804 -0.9039547 0.4071077
+H 1.7022637 -1.3878749 1.5114480
+H 2.9966829 -1.1790685 0.0454791
+C 0.7313015 0.1402899 -1.3547111
+H 0.5236692 0.2726472 -2.4102298
+C 0.7721028 -1.0907640 -0.5813046
+H 0.7744567 -1.9250002 -1.3018617
+C 1.4505167 1.2768084 -0.6557863
+H 1.4977734 2.3702232 -0.6303546
+C 1.8900913 0.6425907 0.5621981
+H 2.5060825 1.1558704 1.3570913
+C -0.7435621 0.2088680 1.2937022
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
+-388.096041143     xinge                    runpoint      73     runisomer      10     314.734
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+22
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+22
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+22
+-388.089027008     xinge                    runpoint      90     runisomer      10     299.86
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+22
+-388.107243529     xinge                    runpoint      91     runisomer      10     338.965
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+22
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+22
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+22
+-388.101820202     xinge                    runpoint      94     runisomer      10     330.174
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+22
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+22
+-388.100558421     xinge                    runpoint      96     runisomer      10     325.977
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+22
+-388.105354687     xinge                    runpoint      97     runisomer      10     339.638
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+22
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+22
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+22
+-388.112958651     xinge                    runpoint      100     runisomer      10     351.151
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+22
+-388.069176897     xinge                    runpoint      101     runisomer      10     248.387
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+22
+-388.062952491     xinge                    runpoint      102     runisomer      10     229.923
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+22
+-388.085696508     xinge                    runpoint      103     runisomer      10     281.691
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+22
+-388.090779884     xinge                    runpoint      104     runisomer      10     297.647
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+22
+-388.083054798     xinge                    runpoint      105     runisomer      10     280.662
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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diff --git a/scripts/TrajectoriesPreparation/Processing/reorder/ntraj4.xyz b/scripts/TrajectoriesPreparation/Processing/reorder/ntraj4.xyz
new file mode 100644
index 0000000..71adcf9
--- /dev/null
+++ b/scripts/TrajectoriesPreparation/Processing/reorder/ntraj4.xyz
@@ -0,0 +1,14400 @@
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+22
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+22
+-388.102697616     xinge                    runpoint      241     runisomer      105     343.417
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
+-388.106436176     xinge                    runpoint      226     runisomer      105     352.994
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
+-388.096298290     xinge                    runpoint      57     runisomer      105     325.076
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+H 2.1157874 1.2992010 1.3686664
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+C -0.8623716 -1.1290557 0.5452609
+C -1.8551197 0.8267709 -0.4476047
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+H -0.7258346 -2.1475409 0.8546279
+H -2.5016067 1.4280420 -1.0715497
+C -1.3338355 1.1168138 0.7053144
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+C -1.8741076 -0.5828924 -0.5184163
+H -1.5596279 -1.1636268 -1.4307833
+H -2.9155543 -1.0104774 -0.2040960
+22
+-388.068035422     xinge                    runpoint      6     runisomer      105     250.073
+C 1.8813514 -0.6914547 0.5770041
+H 1.7193411 -1.1764651 1.5332439
+H 2.8520550 -0.8135684 0.0758081
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+C 1.3284334 1.0992072 -0.8187882
+H 1.1378253 2.0807275 -1.1758679
+C 1.7673131 0.7652835 0.5061858
+H 2.1163890 1.3514910 1.4299542
+C -0.7516902 -0.0524774 1.3695910
+C -0.8540446 -1.1293680 0.5454832
+C -1.8495375 0.8323524 -0.4403275
+H -0.2751677 0.0737186 2.2964032
+H -0.7132602 -2.1314512 0.8710556
+H -2.4846239 1.4443105 -1.0645014
+C -1.3474745 1.1187350 0.7000178
+H -1.2117520 2.1730408 1.2855052
+C -1.8833520 -0.5880153 -0.5169530
+H -1.5454144 -1.1772719 -1.5060331
+H -2.8286492 -1.0113565 -0.2051882
+22
+-388.046677776     xinge                    runpoint      5     runisomer      105     202.491
+C 1.8795613 -0.6942794 0.5715944
+H 1.7162282 -1.2006978 1.5271836
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+C -0.7470807 -0.0517037 1.3619399
+C -0.8466143 -1.1284166 0.5451399
+C -1.8458162 0.8384687 -0.4358496
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+H -0.7038158 -2.1235742 0.8874598
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+H -1.5439109 -1.1752132 -1.5672020
+H -2.7493255 -1.0138291 -0.2073823
+22
+-388.064428221     xinge                    runpoint      4     runisomer      105     245.28
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+H 2.9260010 -0.9536494 0.1053671
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+C -0.8399461 -1.1263670 0.5439446
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+H -2.4450917 1.4846293 -1.0580472
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+H -1.5564204 -1.1563606 -1.6070019
+H -2.7073411 -1.0305197 -0.2018719
+22
+-388.103626698     xinge                    runpoint      3     runisomer      105     340.928
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+H -2.4239054 1.5080444 -1.0603136
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+H -1.5826494 -1.1220860 -1.6220248
+H -2.7201287 -1.0696881 -0.1823999
+22
+-388.121452810 xinge    runpoint 2  runisomer  105
+C 1.88219 -0.706379 0.553082
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+22
+-388.171242 xinge    runpoint 1  runisomer  105
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+22
+-388.171242 xinge    runpoint 1  runisomer  105
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+22
+-388.121452810 xinge    runpoint 2  runisomer  105
+C 1.89252 -0.718588 0.540464
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+H -2.35998 1.58133 -1.09371
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+22
+-388.111791903     xinge                    runpoint      3     runisomer      105     362.562
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+C -1.8640050 -0.7062202 -0.5714128
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+22
+-388.078409306     xinge                    runpoint      4     runisomer      105     281.683
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+C -0.8099706 -1.1126448 0.5155797
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+22
+-388.056505414     xinge                    runpoint      5     runisomer      105     226.996
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+C -0.8062432 -1.1108111 0.5072794
+C -1.8764115 0.8566097 -0.4739988
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+H -2.2916149 1.6221728 -1.1488978
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+22
+-388.061222178     xinge                    runpoint      6     runisomer      105     235.095
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+C -0.8026704 -1.1083121 0.4978150
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+H -2.2674053 1.6209669 -1.1663651
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+22
+-388.070301636     xinge                    runpoint      7     runisomer      105     257.011
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+22
+-388.069155581     xinge                    runpoint      8     runisomer      105     252.67
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+22
+-388.051170928     xinge                    runpoint      9     runisomer      105     205.991
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+22
+-388.028511373     xinge                    runpoint      10     runisomer      105     155.109
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+22
+-388.044404968     xinge                    runpoint      11     runisomer      105     192.126
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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diff --git a/scripts/TrajectoriesPreparation/Processing/reorder/ntraj5.xyz b/scripts/TrajectoriesPreparation/Processing/reorder/ntraj5.xyz
new file mode 100644
index 0000000..7e8b152
--- /dev/null
+++ b/scripts/TrajectoriesPreparation/Processing/reorder/ntraj5.xyz
@@ -0,0 +1,14400 @@
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
+-388.088537266     xinge                    runpoint      101     runisomer      121     296.848
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+22
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+22
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+22
+-388.113835152     xinge                    runpoint      98     runisomer      121     358.327
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+22
+-388.117997886     xinge                    runpoint      97     runisomer      121     368.138
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+22
+-388.102182483     xinge                    runpoint      96     runisomer      121     330.371
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+22
+-388.087226338     xinge                    runpoint      95     runisomer      121     294.272
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+22
+-388.090419496     xinge                    runpoint      94     runisomer      121     300.328
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+22
+-388.099639451     xinge                    runpoint      93     runisomer      121     322.077
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+22
+-388.099044244     xinge                    runpoint      92     runisomer      121     321.79
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+22
+-388.091853112     xinge                    runpoint      91     runisomer      121     302.486
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+22
+-388.077706842     xinge                    runpoint      90     runisomer      121     265.796
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+22
+-388.064913193     xinge                    runpoint      89     runisomer      121     237.421
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+22
+-388.081390646     xinge                    runpoint      88     runisomer      121     278.447
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+22
+-388.113540884     xinge                    runpoint      87     runisomer      121     353.594
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+22
+-388.115052929     xinge                    runpoint      86     runisomer      121     359.781
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+22
+-388.094560479     xinge                    runpoint      85     runisomer      121     311.264
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
+-388.094076394     xinge                    runpoint      68     runisomer      121     306.867
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+C -1.9707309 0.6823278 -0.5295180
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
+-388.075729725     xinge                    runpoint      41     runisomer      121     260.919
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+22
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+22
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+22
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+22
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+22
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+H -1.1654825 2.2611037 0.7187465
+C -1.9431615 -0.8293314 -0.5175015
+H -1.6485238 -1.1760853 -1.5837579
+H -2.8624833 -1.4070734 -0.2578931
+22
+-388.054926980     xinge                    runpoint      17     runisomer      121     208.29
+C 1.9033302 -0.8066688 0.5362239
+H 1.3588579 -1.1585764 1.4285145
+H 2.7784716 -1.3437636 0.1435255
+C 0.8094758 0.1390687 -1.3765178
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+H 0.6309711 -2.0539586 -1.0712785
+C 1.4624337 1.1484868 -0.7319347
+H 1.1600477 2.4331746 -0.9711569
+C 1.9748985 0.7083095 0.5797816
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+C -0.7290418 0.1410967 1.3672970
+C -0.7858064 -1.0304369 0.5431495
+C -2.1030804 0.6870508 -0.4133926
+H -0.2224188 0.1008327 2.3244074
+H -0.5832819 -2.1263985 1.0021265
+H -2.6761506 1.0526218 -1.2427230
+C -1.3503292 1.1881217 0.6315866
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+C -1.9373155 -0.8338864 -0.5098092
+H -1.6064142 -1.1860861 -1.6459870
+H -2.8600509 -1.3673220 -0.2787232
+22
+-388.040396836     xinge                    runpoint      16     runisomer      121     173.892
+C 1.9102380 -0.8107581 0.5329976
+H 1.3445908 -1.1528063 1.4077556
+H 2.7404807 -1.3111238 0.2037827
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+C 0.7886484 -1.0611541 -0.5870632
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+C 1.4679238 1.1473521 -0.7334628
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+C -0.7261176 0.1338397 1.3857234
+C -0.7920560 -1.0117917 0.5364331
+C -2.1077233 0.6833283 -0.4135296
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+H -0.5712295 -2.1407128 1.0311793
+H -2.6783756 1.0779582 -1.2427463
+C -1.3493391 1.1851505 0.6188510
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+C -1.9299280 -0.8384187 -0.5031623
+H -1.5734282 -1.1878441 -1.6813494
+H -2.8583845 -1.3299415 -0.2971872
+22
+-388.054729348     xinge                    runpoint      15     runisomer      121     209.123
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+H 2.7276164 -1.2923809 0.2617198
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+C -0.7230918 0.1261292 1.4025935
+C -0.7979735 -0.9962297 0.5303521
+C -2.1115068 0.6783278 -0.4140157
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+H -0.5682915 -2.1256604 1.0482225
+H -2.6800359 1.1134044 -1.2397428
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+C -1.9207340 -0.8424461 -0.4983064
+H -1.5516897 -1.1810538 -1.6851972
+H -2.8622362 -1.2999115 -0.3119027
+22
+-388.084994853     xinge                    runpoint      14     runisomer      121     282.31
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+C -0.7203574 0.1184667 1.4171740
+C -0.8031678 -0.9842810 0.5253053
+C -2.1144818 0.6723492 -0.4151467
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+H -0.5750248 -2.0814649 1.0515198
+H -2.6794483 1.1552225 -1.2310369
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+C -1.9098614 -0.8456188 -0.4956783
+H -1.5420100 -1.1664257 -1.6566757
+H -2.8733476 -1.2799201 -0.3220948
+22
+-388.095383954     xinge                    runpoint      13     runisomer      121     303.47
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+C -0.7181759 0.1112925 1.4289898
+C -0.8073232 -0.9761094 0.5216409
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+H -0.5910306 -2.0120510 1.0408584
+H -2.6754033 1.1994034 -1.2147385
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+H -1.5440027 -1.1454677 -1.5981798
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+22
+-388.060264984     xinge                    runpoint      12     runisomer      121     218.493
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+C -2.1180980 0.6590101 -0.4200811
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+H -2.6675843 1.2422626 -1.1903826
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+22
+-388.028460119     xinge                    runpoint      11     runisomer      121     144.325
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+22
+-388.047432475     xinge                    runpoint      10     runisomer      121     184.573
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+C -0.8129867 -0.9661286 0.5182104
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+22
+-388.070498705     xinge                    runpoint      9     runisomer      121     242.87
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+22
+-388.073029500     xinge                    runpoint      8     runisomer      121     251.116
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+22
+-388.058942075     xinge                    runpoint      7     runisomer      121     217.211
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+22
+-388.043702225     xinge                    runpoint      6     runisomer      121     179.756
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+22
+-388.043543031     xinge                    runpoint      5     runisomer      121     181.774
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+22
+-388.072146674     xinge                    runpoint      4     runisomer      121     255.488
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+22
+-388.119692289     xinge                    runpoint      3     runisomer      121     372.436
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+22
+-388.143099899 xinge    runpoint 2  runisomer  121
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+22
+-388.171242 xinge    runpoint 1  runisomer  121
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+C -1.4267348 1.1579245 0.6539336
+H -1.6678480 2.1518174 1.0348693
+C -1.8697493 -0.7908100 -0.5083373
+H -1.5712667 -1.2423281 -1.4912766
+H -2.6808772 -1.4910546 -0.1467914
+22
+-388.171242 xinge    runpoint 1  runisomer  121
+C 1.8200809 -0.8121844 0.5176380
+H 1.7101268 -1.1980769 1.5002391
+H 2.8029416 -1.2137066 0.1663171
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+C 1.4792433 1.1684436 -0.6491719
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+C -0.7487784 0.1471514 1.3607333
+C -0.7756150 -1.0061543 0.5617485
+C -2.0620401 0.6537728 -0.4575398
+H -0.2492282 0.3096407 2.3157560
+H -0.7532184 -2.0261084 0.9343582
+H -2.7236667 1.3171116 -1.0322643
+C -1.4267348 1.1579245 0.6539336
+H -1.6678480 2.1518174 1.0348693
+C -1.8697493 -0.7908100 -0.5083373
+H -1.5712667 -1.2423281 -1.4912766
+H -2.6808772 -1.4910546 -0.1467914
+22
+-388.143099899 xinge    runpoint 2  runisomer  121
+C 1.81116 -0.80979 0.52081
+H 1.69405 -1.18503 1.51398
+H 2.84467 -1.22432 0.0691351
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+C 2.00796 0.660473 0.476322
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+C -0.754875 0.158639 1.34438
+C -0.768843 -1.0248 0.572137
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+H -0.266601 0.335404 2.31355
+H -0.754995 -1.97482 0.892446
+H -2.74354 1.28011 -1.04929
+C -1.43837 1.15315 0.671972
+H -1.64613 2.15651 1.02682
+C -1.86894 -0.790668 -0.519304
+H -1.61167 -1.22388 -1.41612
+H -2.67152 -1.50681 -0.123788
+22
+-388.108290325     xinge                    runpoint      3     runisomer      121     341.78
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+C -0.7629700 -1.0402887 0.5806597
+C -2.0451691 0.6737905 -0.4603838
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+H -0.7507630 -1.9558270 0.8667734
+H -2.7598867 1.2388022 -1.0671189
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+H -1.6462203 -1.2129209 -1.3646956
+H -2.6625007 -1.5090735 -0.1042751
+22
+-388.061542382     xinge                    runpoint      4     runisomer      121     232.19
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+C -0.7639999 0.1786141 1.3161081
+C -0.7582678 -1.0499527 0.5863901
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+H -0.7398102 -1.9939278 0.8660382
+H -2.7722827 1.1962518 -1.0850702
+C -1.4659480 1.1460895 0.7051801
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+H -1.6660093 -1.2247059 -1.3690992
+H -2.6542787 -1.4969687 -0.0885327
+22
+-388.068171017     xinge                    runpoint      5     runisomer      121     240.414
+C 1.8024235 -0.8052962 0.5232946
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+H 2.8531190 -1.2288148 -0.1361882
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+C -0.7548400 -1.0547158 0.5895382
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+H -2.7807373 1.1555388 -1.1027883
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+22
+-388.084151873     xinge                    runpoint      6     runisomer      121     277.027
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+H -2.7854613 1.1193681 -1.1200889
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+22
+-388.071303998     xinge                    runpoint      7     runisomer      121     247.424
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+22
+-388.044495912     xinge                    runpoint      8     runisomer      121     181.667
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+22
+-388.028419712     xinge                    runpoint      9     runisomer      121     140.849
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+22
+-388.032172767     xinge                    runpoint      10     runisomer      121     149.742
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+22
+-388.052530204     xinge                    runpoint      11     runisomer      121     202.552
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+22
+-388.085750102     xinge                    runpoint      12     runisomer      121     286.381
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+22
+-388.111262668     xinge                    runpoint      13     runisomer      121     345.22
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+22
+-388.093876073     xinge                    runpoint      14     runisomer      121     305.099
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+22
+-388.067224238     xinge                    runpoint      15     runisomer      121     244.004
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+22
+-388.076035375     xinge                    runpoint      16     runisomer      121     260.068
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+22
+-388.084642198     xinge                    runpoint      17     runisomer      121     278.771
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
+-388.079750435     xinge                    runpoint      102     runisomer      121     268.877
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+H 2.9622272 -1.1990468 0.4757775
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+C -1.2555084 -1.1422397 0.8412068
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+H -2.4679355 1.1629767 -1.4314264
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+H -1.7176730 -1.0617162 -1.3070003
+H -3.1789317 -1.2200265 -0.2371772
+22
+-388.081113710     xinge                    runpoint      103     runisomer      121     275.006
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+C -1.2654376 -1.1325228 0.8498530
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+H -2.4401088 1.1695123 -1.4345194
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+H -1.7340759 -1.0679717 -1.2464054
+H -3.1902445 -1.2001369 -0.2274620
+22
+-388.084149382     xinge                    runpoint      104     runisomer      121     285.759
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+C -1.2770622 -1.1234981 0.8585627
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+22
+-388.103202875     xinge                    runpoint      105     runisomer      121     333.348
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+22
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+22
+-388.129573373     xinge                    runpoint      107     runisomer      121     400.942
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+22
+-388.124387565     xinge                    runpoint      108     runisomer      121     388.363
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+22
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+22
+-388.099851210     xinge                    runpoint      110     runisomer      121     324.258
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+22
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+22
+-388.079105092     xinge                    runpoint      112     runisomer      121     272.95
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+22
+-388.089566092     xinge                    runpoint      113     runisomer      121     295.634
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+22
+-388.093541719     xinge                    runpoint      114     runisomer      121     305.668
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+22
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+22
+-388.096324716     xinge                    runpoint      116     runisomer      121     316.025
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+22
+-388.109982847     xinge                    runpoint      117     runisomer      121     347.853
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+22
+-388.109068571     xinge                    runpoint      118     runisomer      121     347.31
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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diff --git a/scripts/TrajectoriesPreparation/Processing/reorder/ntraj6.xyz b/scripts/TrajectoriesPreparation/Processing/reorder/ntraj6.xyz
new file mode 100644
index 0000000..af47b81
--- /dev/null
+++ b/scripts/TrajectoriesPreparation/Processing/reorder/ntraj6.xyz
@@ -0,0 +1,14400 @@
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+22
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+22
+-388.107159918     xinge                    runpoint      112     runisomer      167     361.741
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+22
+-388.111420420     xinge                    runpoint      111     runisomer      167     374.859
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+H -2.9017890 -0.8598415 -0.2905908
+22
+-388.057702478     xinge                    runpoint      11     runisomer      167     236.79
+C 1.9790159 -0.7582137 0.4915619
+H 2.0684845 -1.1668569 1.4545448
+H 2.9776700 -1.1830800 -0.0752318
+C 0.4199765 0.3016268 -1.1126424
+H 0.2726177 0.3248718 -2.2298433
+C 0.6007223 -1.0125239 -0.4052266
+H 0.7877380 -1.8533325 -0.9165900
+C 1.4384651 1.2119536 -0.6396131
+H 1.6024498 2.1341598 -1.2128261
+C 2.2715273 0.7690215 0.3121779
+H 3.2372592 1.3931348 0.4010733
+C -1.0321637 0.0481872 1.5449484
+C -0.9785286 -1.1510050 0.5445788
+C -1.5970720 0.6160655 -0.6862824
+H -0.5991454 0.2988313 2.4215821
+H -0.9549572 -2.2269409 0.8546274
+H -2.0910926 1.3721733 -1.3074628
+C -1.3421947 1.0360313 0.6152551
+H -1.1882071 1.9686661 1.0092323
+C -1.8857839 -0.8142593 -0.5618865
+H -1.6507536 -1.5040244 -1.3696303
+H -2.9616865 -0.8826292 -0.2541145
+22
+-388.045335612     xinge                    runpoint      10     runisomer      167     205.071
+C 1.9841812 -0.7636754 0.4865999
+H 2.0152367 -1.1135333 1.4571904
+H 2.9650021 -1.1725888 -0.1002050
+C 0.4293965 0.2944093 -1.1242032
+H 0.2439086 0.3337894 -2.1954124
+C 0.6026656 -1.0133742 -0.4107959
+H 0.8051056 -1.8609489 -0.9147353
+C 1.4431291 1.2199495 -0.6389915
+H 1.5731135 2.1774297 -1.2214399
+C 2.2780332 0.7629823 0.3217937
+H 3.2758653 1.4491092 0.4376068
+C -1.0336347 0.0512713 1.5410926
+C -0.9905357 -1.1565507 0.5488226
+C -1.6071519 0.6047684 -0.6928929
+H -0.5915041 0.2868372 2.3849850
+H -0.9318249 -2.1495480 0.8468583
+H -2.0858746 1.3929547 -1.2878991
+C -1.3404846 1.0427208 0.6230891
+H -1.2008946 1.9043221 0.9829044
+C -1.8861160 -0.8042246 -0.5528623
+H -1.6168945 -1.5608753 -1.3803404
+H -3.0165115 -0.9095720 -0.2196853
+22
+-388.061190234     xinge                    runpoint      9     runisomer      167     240.735
+C 1.9906525 -0.7679118 0.4784450
+H 1.9606579 -1.0697984 1.4811834
+H 2.9297557 -1.1614517 -0.1132812
+C 0.4380078 0.2865380 -1.1361368
+H 0.2165419 0.3405585 -2.1618350
+C 0.6049841 -1.0107677 -0.4130348
+H 0.8208817 -1.8977902 -0.9334154
+C 1.4477491 1.2292115 -0.6391431
+H 1.5430337 2.2133654 -1.2205058
+C 2.2852879 0.7578549 0.3304547
+H 3.2919878 1.4833326 0.4797419
+C -1.0370328 0.0526843 1.5307326
+C -0.9998116 -1.1606951 0.5545726
+C -1.6156167 0.5956786 -0.6998214
+H -0.5632854 0.2786391 2.3913802
+H -0.9123048 -2.0902939 0.8483683
+H -2.0797492 1.4054916 -1.2747473
+C -1.3392620 1.0442061 0.6317309
+H -1.2074912 1.9133002 0.9741754
+C -1.8886700 -0.7966166 -0.5448197
+H -1.5928815 -1.6034703 -1.3859475
+H -3.0534093 -0.9382261 -0.1920709
+22
+-388.071444441     xinge                    runpoint      8     runisomer      167     267.244
+C 1.9979018 -0.7708297 0.4678592
+H 1.9066803 -1.0353117 1.5195328
+H 2.8769990 -1.1528999 -0.1140872
+C 0.4461792 0.2782296 -1.1471789
+H 0.1887811 0.3454824 -2.1422649
+C 0.6081007 -1.0061665 -0.4129561
+H 0.8310163 -1.9469120 -0.9622459
+C 1.4523437 1.2396023 -0.6400038
+H 1.5131539 2.2377334 -1.2074899
+C 2.2931829 0.7543009 0.3377841
+H 3.2825342 1.4924634 0.5256738
+C -1.0416048 0.0525010 1.5154890
+C -1.0065326 -1.1607596 0.5610700
+C -1.6223587 0.5894289 -0.7064265
+H -0.5212659 0.2708426 2.4277542
+H -0.8946333 -2.0787424 0.8679183
+H -2.0738174 1.4090191 -1.2691850
+C -1.3387015 1.0404611 0.6403347
+H -1.2080800 1.9958996 0.9828324
+C -1.8937742 -0.7926479 -0.5381470
+H -1.5818593 -1.6255167 -1.3811011
+H -3.0663184 -0.9663221 -0.1738469
+22
+-388.068435208     xinge                    runpoint      7     runisomer      167     262.047
+C 2.0048414 -0.7723167 0.4565529
+H 1.8562353 -1.0079437 1.5576386
+H 2.8171542 -1.1520974 -0.1061453
+C 0.4542562 0.2697269 -1.1564548
+H 0.1590293 0.3489270 -2.1452758
+C 0.6123890 -1.0010904 -0.4115873
+H 0.8317799 -1.9908959 -0.9905900
+C 1.4568876 1.2507274 -0.6413652
+H 1.4846706 2.2496563 -1.1821017
+C 2.3013794 0.7526982 0.3434293
+H 3.2479946 1.4759246 0.5739726
+C -1.0459612 0.0508850 1.4981925
+C -1.0107908 -1.1564284 0.5681010
+C -1.6273095 0.5863156 -0.7122070
+H -0.4791815 0.2581540 2.4697246
+H -0.8782829 -2.1174025 0.9062567
+H -2.0692645 1.4039819 -1.2722259
+C -1.3385225 1.0355898 0.6493260
+H -1.2087323 2.1062671 0.9929932
+C -1.9014611 -0.7930138 -0.5329936
+H -1.5851463 -1.6247131 -1.3643175
+H -3.0536577 -0.9920115 -0.1660629
+22
+-388.064232248     xinge                    runpoint      6     runisomer      167     251.622
+C 2.0098199 -0.7719331 0.4464602
+H 1.8128316 -0.9863833 1.5826566
+H 2.7664753 -1.1667089 -0.0977612
+C 0.4623432 0.2613272 -1.1640145
+H 0.1282167 0.3506622 -2.1686683
+C 0.6180122 -0.9965330 -0.4096363
+H 0.8214967 -2.0186405 -1.0114131
+C 1.4613389 1.2619660 -0.6428924
+H 1.4587079 2.2516017 -1.1460902
+C 2.3093285 0.7530760 0.3470630
+H 3.1923197 1.4360751 0.6238866
+C -1.0489446 0.0477826 1.4812959
+C -1.0123727 -1.1499880 0.5762068
+C -1.6304372 0.5863117 -0.7167167
+H -0.4476810 0.2377956 2.4992383
+H -0.8663964 -2.1789507 0.9539938
+H -2.0672294 1.3918922 -1.2846859
+C -1.3386729 1.0331431 0.6585913
+H -1.2131767 2.2065570 0.9946689
+C -1.9115142 -0.7978903 -0.5293646
+H -1.6025769 -1.6018183 -1.3367773
+H -3.0174566 -1.0139800 -0.1684988
+22
+-388.063770440     xinge                    runpoint      5     runisomer      167     250.628
+C 2.0112455 -0.7690592 0.4391102
+H 1.7794277 -0.9703510 1.5872367
+H 2.7409810 -1.2047055 -0.0982637
+C 0.4702638 0.2533801 -1.1706381
+H 0.1001874 0.3497163 -2.2016936
+C 0.6249436 -0.9930089 -0.4075297
+H 0.8002277 -2.0248105 -1.0209159
+C 1.4656652 1.2724909 -0.6441509
+H 1.4360159 2.2494054 -1.1029991
+C 2.3161256 0.7549530 0.3483099
+H 3.1246826 1.3798092 0.6763651
+C -1.0498349 0.0430339 1.4665137
+C -1.0110845 -1.1438182 0.5858662
+C -1.6317574 0.5891208 -0.7195531
+H -0.4324473 0.2093795 2.5070432
+H -0.8622768 -2.2356952 1.0010522
+H -2.0685588 1.3747827 -1.3069781
+C -1.3393378 1.0350404 0.6674412
+H -1.2222466 2.2779619 0.9853719
+C -1.9233794 -0.8068689 -0.5270838
+H -1.6323046 -1.5610260 -1.3026785
+H -2.9642418 -1.0317297 -0.1793235
+22
+-388.071413660     xinge                    runpoint      4     runisomer      167     273.115
+C 2.0087482 -0.7635718 0.4348562
+H 1.7577915 -0.9600029 1.5692776
+H 2.7434104 -1.2672055 -0.1084399
+C 0.4777452 0.2462227 -1.1772008
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+C 0.6330250 -0.9906868 -0.4055211
+H 0.7691490 -2.0081923 -1.0175838
+C 1.4698650 1.2813527 -0.6446786
+H 1.4167295 2.2514638 -1.0574392
+C 2.3203071 0.7571847 0.3465740
+H 3.0616851 1.3204763 0.7362035
+C -1.0482765 0.0365847 1.4548927
+C -1.0069680 -1.1393648 0.5970990
+C -1.6313742 0.5942835 -0.7203945
+H -0.4355635 0.1738319 2.4900445
+H -0.8672149 -2.2715589 1.0412432
+H -2.0734634 1.3543839 -1.3386918
+C -1.3407539 1.0421072 0.6751019
+H -1.2355092 2.3126353 0.9659329
+C -1.9360034 -0.8188049 -0.5256925
+H -1.6700822 -1.5115164 -1.2709793
+H -2.9073710 -1.0462345 -0.1941648
+22
+-388.097384471     xinge                    runpoint      3     runisomer      167     336.95
+C 2.0033690 -0.7562451 0.4327703
+H 1.7482984 -0.9555679 1.5312581
+H 2.7612503 -1.3446761 -0.1186245
+C 0.4845827 0.2401167 -1.1842731
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+C 0.6420059 -0.9894240 -0.4037330
+H 0.7302143 -1.9712014 -1.0019332
+C 1.4739575 1.2877535 -0.6441420
+H 1.4003809 2.2656966 -1.0133914
+C 2.3202097 0.7582930 0.3410031
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+C -1.0442460 0.0286471 1.4468268
+C -1.0003014 -1.1373758 0.6095484
+C -1.6295171 0.6013042 -0.7190665
+H -0.4563788 0.1328265 2.4497822
+H -0.8808000 -2.2794455 1.0716020
+H -2.0811920 1.3314026 -1.3781315
+C -1.3430914 1.0544358 0.6810018
+H -1.2521052 2.3080428 0.9383475
+C -1.9477603 -0.8317276 -0.5243652
+H -1.7088640 -1.4683877 -1.2569788
+H -2.8683067 -1.0605842 -0.2054279
+22
+-388.118726340 xinge    runpoint 2  runisomer  167
+C 1.99647 -0.748237 0.431421
+H 1.74981 -0.957424 1.48043
+H 2.77957 -1.42342 -0.118325
+C 0.490702 0.235217 -1.19204
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+H 3.01458 1.2477 0.910962
+C -1.03809 0.0197335 1.44197
+C -0.991536 -1.13819 0.622629
+C -1.62654 0.60973 -0.715576
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+H -0.901553 -2.25771 1.09116
+H -2.09001 1.30542 -1.42217
+C -1.34641 1.07148 0.684846
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+C -1.95693 -0.843474 -0.522108
+H -1.74128 -1.44729 -1.2776
+H -2.86891 -1.07868 -0.204866
+22
+-388.171242 xinge    runpoint 1  runisomer  167
+C 1.9891036 -0.7405137 0.4293051
+H 1.7595476 -0.9664632 1.4294291
+H 2.7888297 -1.4921696 -0.1020632
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+C 0.6614614 -0.9874057 -0.4003660
+H 0.6391493 -1.8699977 -0.9499278
+C 1.4815193 1.2929781 -0.6401750
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+C 2.3077485 0.7558906 0.3186892
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+C -1.0306484 0.0105834 1.4390225
+C -0.9812460 -1.1418171 0.6356398
+C -1.6228582 0.6191671 -0.7100972
+H -0.5313797 0.0442093 2.3354250
+H -0.9272547 -2.2090923 1.1005687
+H -2.0975931 1.2755101 -1.4666419
+C -1.3506503 1.0919402 0.6865389
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+C -1.9628937 -0.8532559 -0.5185368
+H -1.7653320 -1.4511615 -1.3358738
+H -2.9124935 -1.1007629 -0.1905475
+22
+-388.171242 xinge    runpoint 1  runisomer  167
+C 1.9891036 -0.7405137 0.4293051
+H 1.7595476 -0.9664632 1.4294291
+H 2.7888297 -1.4921696 -0.1020632
+C 0.4961651 0.2315683 -1.2003435
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+C 0.6614614 -0.9874057 -0.4003660
+H 0.6391493 -1.8699977 -0.9499278
+C 1.4815193 1.2929781 -0.6401750
+H 1.3746838 2.3336188 -0.9329942
+C 2.3077485 0.7558906 0.3186892
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+C -1.0306484 0.0105834 1.4390225
+C -0.9812460 -1.1418171 0.6356398
+C -1.6228582 0.6191671 -0.7100972
+H -0.5313797 0.0442093 2.3354250
+H -0.9272547 -2.2090923 1.1005687
+H -2.0975931 1.2755101 -1.4666419
+C -1.3506503 1.0919402 0.6865389
+H -1.2908874 2.1919178 0.8701832
+C -1.9628937 -0.8532559 -0.5185368
+H -1.7653320 -1.4511615 -1.3358738
+H -2.9124935 -1.1007629 -0.1905475
+22
+-388.118726340 xinge    runpoint 2  runisomer  167
+C 1.98198 -0.73369 0.424974
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+H 2.78476 -1.54357 -0.0690257
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+C 0.671421 -0.984118 -0.397924
+H 0.591424 -1.83663 -0.930286
+C 1.48447 1.29331 -0.637621
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+C 2.29895 0.753712 0.305182
+H 3.02197 1.21347 1.12168
+C -1.02323 0.00204521 1.43576
+C -0.970074 -1.14774 0.64778
+C -1.6189 0.629228 -0.702925
+H -0.563807 0.00221158 2.30132
+H -0.95514 -2.14205 1.10273
+H -2.1016 1.24108 -1.50718
+C -1.35572 1.11332 0.686001
+H -1.31003 2.1076 0.838684
+C -1.96646 -0.861991 -0.514277
+H -1.78489 -1.46814 -1.41494
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+22
+-388.103691831     xinge                    runpoint      3     runisomer      167     349.77
+C 1.9755242 -0.7281841 0.4175853
+H 1.7884641 -1.0112357 1.3876233
+H 2.7665410 -1.5734390 -0.0214254
+C 0.5060456 0.2277840 -1.2161115
+H 0.1478705 0.2578415 -2.2112249
+C 0.6813494 -0.9777699 -0.3944701
+H 0.5431159 -1.8337935 -0.9254675
+C 1.4863653 1.2934799 -0.6353914
+H 1.3602386 2.4034752 -0.8525412
+C 2.2904386 0.7513217 0.2925262
+H 3.0089622 1.1906169 1.2021607
+C -1.0170207 -0.0049902 1.4300745
+C -0.9586584 -1.1546444 0.6580381
+C -1.6150093 0.6394787 -0.6944210
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+H -0.9823886 -2.0738606 1.1044784
+H -2.1002383 1.2024978 -1.5400124
+C -1.3615444 1.1312888 0.6829647
+H -1.3260653 2.0547917 0.8191043
+C -1.9688103 -0.8708205 -0.5102534
+H -1.8041654 -1.4846748 -1.4930010
+H -3.0475489 -1.1374003 -0.1469756
+22
+-388.069727008     xinge                    runpoint      4     runisomer      167     269.038
+C 1.9698120 -0.7244835 0.4076283
+H 1.8034658 -1.0446601 1.4071650
+H 2.7356946 -1.5802100 0.0365380
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+H 0.1821870 0.2325240 -2.2013100
+C 0.6910031 -0.9687582 -0.3905015
+H 0.4955205 -1.8581277 -0.9329957
+C 1.4868567 1.2942646 -0.6338978
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+H 2.9776967 1.1616137 1.2534886
+C -1.0119899 -0.0097860 1.4221594
+C -0.9474865 -1.1604716 0.6651313
+C -1.6114665 0.6494269 -0.6849756
+H -0.5738746 -0.0697863 2.3687127
+H -1.0073500 -2.0304572 1.1173559
+H -2.0925595 1.1613126 -1.5626160
+C -1.3680092 1.1413382 0.6771499
+H -1.3371820 2.0803833 0.8195047
+C -1.9707777 -0.8802869 -0.5071039
+H -1.8251823 -1.4926279 -1.5545526
+H -3.0993671 -1.1437412 -0.1307627
+22
+-388.061840648     xinge                    runpoint      5     runisomer      167     246.303
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+H 2.6960767 -1.5652339 0.0991582
+C 0.5169184 0.2280989 -1.2243310
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+C 0.6998498 -0.9585834 -0.3870763
+H 0.4528108 -1.8939049 -0.9434792
+C 1.4857145 1.2960838 -0.6333818
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+C 2.2770613 0.7453215 0.2743090
+H 2.9283378 1.1277780 1.2721052
+C -1.0072643 -0.0120061 1.4141549
+C -0.9368108 -1.1636703 0.6680510
+C -1.6084424 0.6585218 -0.6749959
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+H -1.0301185 -2.0313680 1.1510934
+H -2.0786368 1.1201319 -1.5740975
+C -1.3748575 1.1442464 0.6690485
+H -1.3441530 2.1721228 0.8384280
+C -1.9727781 -0.8904208 -0.5051365
+H -1.8481999 -1.4886595 -1.5911240
+H -3.1266921 -1.1401927 -0.1225641
+22
+-388.071618319     xinge                    runpoint      6     runisomer      167     267.34
+C 1.9597879 -0.7242445 0.3865361
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+H 2.6546641 -1.5341190 0.1595369
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+C 0.7072544 -0.9487597 -0.3851160
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+C 1.4828884 1.2989331 -0.6338749
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+C -1.0021589 -0.0116092 1.4080795
+C -0.9268588 -1.1649469 0.6670424
+C -1.6060130 0.6661994 -0.6648661
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+H -1.0499167 -2.0690487 1.2020037
+H -2.0595693 1.0823485 -1.5754872
+C -1.3817756 1.1443440 0.6597997
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
+-388.072451624     xinge                    runpoint      75     runisomer      167     274.106
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+22
+-388.082995242     xinge                    runpoint      76     runisomer      167     299.77
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+22
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+22
+-388.102627979     xinge                    runpoint      78     runisomer      167     352.268
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+22
+-388.114784171     xinge                    runpoint      79     runisomer      167     378.288
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+22
+-388.109562952     xinge                    runpoint      80     runisomer      167     367.941
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+22
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+22
+-388.097569085     xinge                    runpoint      82     runisomer      167     337.675
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+22
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+22
+-388.091138736     xinge                    runpoint      84     runisomer      167     321.042
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+22
+-388.085061505     xinge                    runpoint      85     runisomer      167     305.748
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+22
+-388.082990651     xinge                    runpoint      86     runisomer      167     302.502
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+22
+-388.094509119     xinge                    runpoint      87     runisomer      167     327.577
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+22
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+22
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+22
+-388.094080500     xinge                    runpoint      90     runisomer      167     326.276
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+22
+-388.096572232     xinge                    runpoint      91     runisomer      167     334.426
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+22
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+22
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+22
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+22
+-388.091908742     xinge                    runpoint      95     runisomer      167     323.043
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+C 2.0351626 0.8000631 0.1705250
+H 3.0502428 1.3993483 0.4472549
+C -1.0780885 0.1846479 1.5829546
+C -0.6927122 -1.1086307 0.7203766
+C -1.2605931 0.4416344 -0.8385484
+H -1.0285623 0.4126208 2.5685780
+H -0.6011489 -2.1875121 1.1062130
+H -1.8855046 1.0638055 -1.5319490
+C -1.3805863 1.0031677 0.6604429
+H -1.8716815 1.8233079 0.8893215
+C -1.6490102 -0.9400978 -0.4525080
+H -1.7868001 -1.7369768 -1.1225789
+H -2.6749751 -0.9056636 -0.0940067
+22
+-388.091232196     xinge                    runpoint      293     runisomer      167     320.896
+C 2.0022363 -0.6479176 0.3023986
+H 2.3604050 -1.0749977 1.3448087
+H 2.7222592 -1.0264913 -0.4404268
+C 0.1698849 0.2988419 -1.0634776
+H 0.2489033 0.1832236 -2.2294244
+C 0.5530286 -0.9507175 -0.1706059
+H 0.6076643 -1.7331308 -0.9222515
+C 1.2682992 1.2133857 -0.7892412
+H 1.4821701 2.0042143 -1.4644334
+C 2.0383675 0.7899081 0.1657002
+H 3.0712821 1.3808214 0.4451287
+C -1.0847125 0.1891458 1.5973185
+C -0.6770198 -1.1037090 0.7202420
+C -1.2618629 0.4530020 -0.8378237
+H -1.0568377 0.4223776 2.5327174
+H -0.6319481 -2.1671048 1.0842120
+H -1.9384237 1.0640437 -1.5583618
+C -1.3910674 0.9807575 0.6637067
+H -1.8463633 1.8312763 0.8338791
+C -1.6668508 -0.9409994 -0.4502040
+H -1.7936137 -1.6954146 -1.1363206
+H -2.6312067 -0.9169738 -0.1263131
+22
+-388.084395386     xinge                    runpoint      294     runisomer      167     305.84
+C 2.0113369 -0.6485264 0.3024266
+H 2.3026254 -1.0574179 1.2708461
+H 2.7182103 -0.9735220 -0.4009233
+C 0.1752939 0.2980273 -1.0694182
+H 0.2282156 0.1233198 -2.2289669
+C 0.5604061 -0.9425998 -0.1690998
+H 0.6483459 -1.6960499 -0.8821984
+C 1.2675545 1.2110331 -0.7833234
+H 1.5128242 1.9976840 -1.5117882
+C 2.0462894 0.7818965 0.1619697
+H 3.0676863 1.3492637 0.4377992
+C -1.0895891 0.1887609 1.6078929
+C -0.6612269 -1.1003392 0.7204235
+C -1.2655336 0.4663044 -0.8351601
+H -1.0827935 0.4391453 2.5547331
+H -0.6674965 -2.1361036 1.0679531
+H -1.9783849 1.0536838 -1.5754058
+C -1.4018882 0.9587828 0.6629175
+H -1.8388649 1.8875365 0.7852892
+C -1.6847205 -0.9414765 -0.4470357
+H -1.7893994 -1.6737959 -1.1724785
+H -2.6174603 -0.9246601 -0.1431618
+22
+-388.091674221     xinge                    runpoint      295     runisomer      167     321.757
+C 2.0186917 -0.6497635 0.3042672
+H 2.2431113 -1.0413493 1.1996671
+H 2.7248041 -0.9315226 -0.3721845
+C 0.1819916 0.2961563 -1.0783006
+H 0.2099161 0.0591519 -2.2137066
+C 0.5688158 -0.9332352 -0.1677675
+H 0.6853035 -1.6801222 -0.8491167
+C 1.2659296 1.2109038 -0.7789212
+H 1.5401522 1.9957546 -1.5506109
+C 2.0586665 0.7762237 0.1593645
+H 3.0419092 1.3074552 0.4257113
+C -1.0926475 0.1836000 1.6154958
+C -0.6459613 -1.0980007 0.7206464
+C -1.2717320 0.4808992 -0.8307625
+H -1.1068001 0.4611229 2.6251168
+H -0.7052646 -2.1032706 1.0609728
+H -2.0015389 1.0327923 -1.5798188
+C -1.4141039 0.9399216 0.6581941
+H -1.8368347 1.9665363 0.7411243
+C -1.7004725 -0.9414575 -0.4438749
+H -1.7737552 -1.6699229 -1.2278407
+H -2.6515926 -0.9286368 -0.1377522
+22
+-388.099168489     xinge                    runpoint      296     runisomer      167     339.451
+C 2.0227306 -0.6501535 0.3061539
+H 2.1918463 -1.0402379 1.1641211
+H 2.7508678 -0.9062759 -0.3639862
+C 0.1893809 0.2930699 -1.0896835
+H 0.1954298 -0.0059745 -2.1858899
+C 0.5781118 -0.9222133 -0.1661727
+H 0.7179295 -1.6933022 -0.8305777
+C 1.2639684 1.2133734 -0.7766389
+H 1.5617554 1.9927063 -1.5743209
+C 2.0746017 0.7728231 0.1576146
+H 3.0019792 1.2612162 0.4109016
+C -1.0939859 0.1746536 1.6226728
+C -0.6317358 -1.0960348 0.7206636
+C -1.2802805 0.4960187 -0.8247730
+H -1.1286510 0.4801237 2.7099231
+H -0.7432337 -2.0783820 1.0665268
+H -2.0069875 1.0035629 -1.5710628
+C -1.4284183 0.9266128 0.6499157
+H -1.8304399 2.0416344 0.7012348
+C -1.7143218 -0.9414086 -0.4414403
+H -1.7473432 -1.6741736 -1.2907572
+H -2.7232343 -0.9305735 -0.1140479
+22
+-388.096482759     xinge                    runpoint      297     runisomer      167     335.077
+C 2.0231752 -0.6487556 0.3060480
+H 2.1544942 -1.0649495 1.1887509
+H 2.7948260 -0.8986956 -0.3748130
+C 0.1968948 0.2886873 -1.1028458
+H 0.1858148 -0.0694100 -2.1506238
+C 0.5881829 -0.9100976 -0.1646918
+H 0.7447223 -1.7320979 -0.8241864
+C 1.2622543 1.2184222 -0.7766312
+H 1.5761319 1.9861625 -1.5796592
+C 2.0923223 0.7712263 0.1561042
+H 2.9644737 1.2207131 0.3978017
+C -1.0939285 0.1631543 1.6309332
+C -0.6189727 -1.0940226 0.7204092
+C -1.2907286 0.5108092 -0.8172571
+H -1.1472975 0.4895533 2.7820652
+H -0.7796941 -2.0675478 1.0860112
+H -1.9969389 0.9700294 -1.5514820
+C -1.4448423 0.9199785 0.6388744
+H -1.8160673 2.0969767 0.6670947
+C -1.7278260 -0.9418052 -0.4400383
+H -1.7126386 -1.6768760 -1.3481507
+H -2.8051216 -0.9326711 -0.0823518
+22
+-388.092956106     xinge                    runpoint      298     runisomer      167     324.378
+C 2.0212891 -0.6463392 0.3044896
+H 2.1285323 -1.1086988 1.2580566
+H 2.8457430 -0.9061629 -0.3940643
+C 0.2040627 0.2830625 -1.1168290
+H 0.1816133 -0.1296231 -2.1155003
+C 0.5989478 -0.8981925 -0.1641870
+H 0.7632572 -1.7841749 -0.8210777
+C 1.2613175 1.2257231 -0.7787012
+H 1.5828237 1.9766355 -1.5666220
+C 2.1093077 0.7705888 0.1539402
+H 2.9537013 1.1995987 0.3930807
+C -1.0929324 0.1503172 1.6403399
+C -0.6080944 -1.0920985 0.7200907
+C -1.3023284 0.5243141 -0.8081409
+H -1.1616275 0.4861778 2.8273114
+H -0.8123058 -2.0695764 1.1176137
+H -1.9772988 0.9381147 -1.5270361
+C -1.4629435 0.9201039 0.6262807
+H -1.7937832 2.1253020 0.6403311
+C -1.7420820 -0.9428998 -0.4397747
+H -1.6733023 -1.6718754 -1.3902675
+H -2.8748864 -0.9366611 -0.0516924
+22
+-388.083593863     xinge                    runpoint      299     runisomer      167     301.292
+C 2.0186168 -0.6444345 0.3034564
+H 2.1101130 -1.1554572 1.3379805
+H 2.8912751 -0.9251248 -0.4103502
+C 0.2105522 0.2764042 -1.1305929
+H 0.1827849 -0.1862731 -2.0889070
+C 0.6102357 -0.8878535 -0.1653531
+H 0.7717245 -1.8363365 -0.8131373
+C 1.2615247 1.2346839 -0.7823986
+H 1.5825591 1.9673845 -1.5384470
+C 2.1237202 0.7703411 0.1504127
+H 2.9857451 1.2065436 0.4013374
+C -1.0914916 0.1372552 1.6501233
+C -0.5995640 -1.0908082 0.7201368
+C -1.3140561 0.5355018 -0.7971651
+H -1.1707669 0.4689796 2.8398585
+H -0.8377088 -2.0776558 1.1567127
+H -1.9575917 0.9152239 -1.5075262
+C -1.4820889 0.9265027 0.6135626
+H -1.7653306 2.1245203 0.6222773
+C -1.7573735 -0.9447480 -0.4406386
+H -1.6332506 -1.6565260 -1.4115699
+H -2.9200911 -0.9436116 -0.0278092
+22
+-388.073157742     xinge                    runpoint      300     runisomer      167     275.565
+C 2.0162820 -0.6440747 0.3042593
+H 2.0973773 -1.1936338 1.4050050
+H 2.9224968 -0.9523131 -0.4158482
+C 0.2161794 0.2689756 -1.1432935
+H 0.1888502 -0.2391726 -2.0769995
+C 0.6217238 -0.8801147 -0.1684670
+H 0.7697187 -1.8788762 -0.7959248
+C 1.2629976 1.2444481 -0.7870540
+H 1.5774344 1.9646111 -1.5017324
+C 2.1360496 0.7709568 0.1455294
+H 3.0496352 1.2358557 0.4195703
+C -1.0900664 0.1248820 1.6591728
+C -0.5938187 -1.0906982 0.7210164
+C -1.3248983 0.5434389 -0.7841002
+H -1.1741427 0.4383201 2.8191771
+H -0.8523673 -2.0841676 1.1977242
+H -1.9477001 0.9080727 -1.5035512
+C -1.5015740 0.9383735 0.6021262
+H -1.7333750 2.0965425 0.6139722
+C -1.7734642 -0.9472690 -0.4424903
+H -1.5961539 -1.6308076 -1.4101187
+H -2.9353895 -0.9540729 -0.0139262
diff --git a/scripts/TrajectoriesPreparation/Processing/traj.conf b/scripts/TrajectoriesPreparation/Processing/traj.conf
index 776041b..fab33f1 100644
--- a/scripts/TrajectoriesPreparation/Processing/traj.conf
+++ b/scripts/TrajectoriesPreparation/Processing/traj.conf
@@ -1,3 +1,3 @@
 y
 1
-6 13 10 12 4 14
+6 13 4 14 10 12 
diff --git a/scripts/TrajectoriesPreparation/Processing/trajTS/trajTs.txt b/scripts/TrajectoriesPreparation/Processing/trajTS/trajTs.txt
new file mode 100644
index 0000000..b4e6ea6
--- /dev/null
+++ b/scripts/TrajectoriesPreparation/Processing/trajTS/trajTs.txt
@@ -0,0 +1,6 @@
+ntraj1.xyz, 1.929, 3.179, 2.735
+ntraj2.xyz, 2.017, 2.566, 3.074
+ntraj3.xyz, 1.98, 2.867, 2.799
+ntraj4.xyz, 2.005, 2.922, 2.804
+ntraj5.xyz, 1.925, 3.066, 2.938
+ntraj6.xyz, 1.948, 2.209, 3.599
diff --git a/scripts/TrajectoriesPreparation/Processing/trajTS/trajTs.xyz b/scripts/TrajectoriesPreparation/Processing/trajTS/trajTs.xyz
new file mode 100644
index 0000000..0709734
--- /dev/null
+++ b/scripts/TrajectoriesPreparation/Processing/trajTS/trajTs.xyz
@@ -0,0 +1,144 @@
+22
+-388.171242 xinge    runpoint 1  runisomer  109
+C 1.8391604 -0.8164814 0.5559265
+H 1.5769146 -1.3097000 1.5445260
+H 2.8003316 -1.3607867 0.2661085
+C 0.8974716 0.1135095 -1.4612818
+H 0.2497987 0.1197441 -2.3621451
+C 0.8476226 -1.0625582 -0.5475906
+H 0.7848535 -1.9763518 -1.0625564
+C 1.4321252 1.1933083 -0.6354669
+H 1.4784205 2.2416750 -0.9024020
+C 1.9063613 0.7192222 0.5122502
+H 2.2790486 1.4304754 1.3930672
+C -0.6615245 0.1446359 1.2583263
+C -0.7889671 -1.0854387 0.4737279
+C -2.0552172 0.7014696 -0.4418878
+H -0.1758287 0.2721141 2.2008609
+H -0.5481843 -2.0520485 0.9700868
+H -2.7650329 1.1316905 -1.1360328
+C -1.3714075 1.1658603 0.6791438
+H -1.3392956 2.2275667 0.9022795
+C -2.0067565 -0.7897795 -0.4215938
+H -1.8237875 -1.2680681 -1.5074457
+H -2.9799940 -1.2213688 0.0325596
+22
+-388.171242 xinge    runpoint 1  runisomer  12
+C 1.9035474 -0.7034874 0.5273262
+H 1.7443978 -0.9853712 1.5322084
+H 2.8850628 -1.1524769 0.1994893
+C 0.6388335 0.0976228 -1.3032288
+H 0.3209230 0.0969102 -2.3441904
+C 0.7778305 -1.0684583 -0.4960903
+H 0.7437240 -2.1540030 -0.6891656
+C 1.2805698 1.1864123 -0.7075342
+H 1.2542348 2.3136736 -1.1445243
+C 1.9925186 0.7848363 0.4266695
+H 2.7021866 1.4594732 1.0462301
+C -0.7917624 -0.0158947 1.4548687
+C -0.9578615 -1.1310294 0.5288332
+C -1.7338551 0.7473034 -0.5721152
+H -0.3844030 -0.1423730 2.3955839
+H -0.7794995 -2.1431529 0.8914077
+H -2.1537859 1.4568129 -1.2933229
+C -1.2605997 1.1555686 0.7177391
+H -1.0779747 2.2332844 1.0355507
+C -1.8931596 -0.7986151 -0.5623450
+H -1.6920153 -1.3303490 -1.5221916
+H -3.0396271 -1.0662492 -0.2750582
+22
+-388.171242 xinge    runpoint 1  runisomer  10
+C 1.9045781 -0.9031742 0.4299927
+H 1.7822316 -1.3414198 1.4068568
+H 2.8100437 -1.2191907 0.0077908
+C 0.7391671 0.1629116 -1.3449776
+H 0.5331546 0.2757786 -2.4267452
+C 0.7543523 -1.0489827 -0.5921664
+H 0.5403197 -1.9407768 -1.1261825
+C 1.4286171 1.2379427 -0.6321695
+H 1.3799418 2.3048138 -0.9015448
+C 1.9219322 0.6411885 0.5562378
+H 2.4359087 1.1881185 1.2797798
+C -0.7199989 0.1694673 1.3510398
+C -0.7949104 -1.0118404 0.6398310
+C -1.9621084 0.6350744 -0.5087555
+H -0.2563141 0.3346216 2.2347599
+H -0.5997387 -1.9092580 1.1164374
+H -2.6224983 1.0920577 -1.3748016
+C -1.4259170 1.2278318 0.6260845
+H -1.5538874 2.2064871 0.8396904
+C -1.8485151 -0.8339354 -0.4899184
+H -1.5148674 -1.3130543 -1.3091428
+H -2.9008704 -1.3565295 -0.1659481
+22
+-388.171242 xinge    runpoint 1  runisomer  105
+C 1.8866188 -0.7120796 0.5467207
+H 1.7403459 -1.2647984 1.4899090
+H 2.9410506 -1.1488138 0.2210698
+C 0.7526317 -0.0430534 -1.4197035
+H 0.3152690 -0.0269680 -2.4641819
+C 0.8930516 -1.1193995 -0.5014973
+H 0.8266538 -2.2079810 -0.9203540
+C 1.3169150 1.1186334 -0.7421050
+H 1.2376197 2.1503951 -1.2028784
+C 1.8035914 0.8268356 0.4889763
+H 2.0420700 1.4799993 1.3502115
+C -0.7296141 -0.0238693 1.3400280
+C -0.8231343 -1.1181715 0.5342271
+C -1.8515212 0.8574949 -0.4481693
+H -0.2560315 0.1096665 2.3450874
+H -0.7015964 -2.1445990 0.9385271
+H -2.3813425 1.5578549 -1.0784888
+C -1.3757424 1.1509660 0.7480079
+H -1.2050616 2.0573315 1.0808213
+C -1.8775599 -0.6644759 -0.5504858
+H -1.6676303 -1.0219484 -1.5822798
+H -2.8346235 -1.1758041 -0.1295466
+22
+-388.171242 xinge    runpoint 1  runisomer  121
+C 1.8200809 -0.8121844 0.5176380
+H 1.7101268 -1.1980769 1.5002391
+H 2.8029416 -1.2137066 0.1663171
+C 0.8013567 0.1136787 -1.4108522
+H 0.3466722 0.2768321 -2.3426085
+C 0.7884512 -1.0221916 -0.5607824
+H 0.5631345 -2.0042671 -1.0067926
+C 1.4792433 1.1684436 -0.6491719
+H 1.6499883 2.1561288 -0.9521033
+C 2.0015824 0.6674768 0.4685286
+H 2.4804824 1.2781628 1.3075264
+C -0.7487784 0.1471514 1.3607333
+C -0.7756150 -1.0061543 0.5617485
+C -2.0620401 0.6537728 -0.4575398
+H -0.2492282 0.3096407 2.3157560
+H -0.7532184 -2.0261084 0.9343582
+H -2.7236667 1.3171116 -1.0322643
+C -1.4267348 1.1579245 0.6539336
+H -1.6678480 2.1518174 1.0348693
+C -1.8697493 -0.7908100 -0.5083373
+H -1.5712667 -1.2423281 -1.4912766
+H -2.6808772 -1.4910546 -0.1467914
+22
+-388.171242 xinge    runpoint 1  runisomer  167
+C 1.9891036 -0.7405137 0.4293051
+H 1.7595476 -0.9664632 1.4294291
+H 2.7888297 -1.4921696 -0.1020632
+C 0.4961651 0.2315683 -1.2003435
+H 0.0888321 0.3035482 -2.2499746
+C 0.6614614 -0.9874057 -0.4003660
+H 0.6391493 -1.8699977 -0.9499278
+C 1.4815193 1.2929781 -0.6401750
+H 1.3746838 2.3336188 -0.9329942
+C 2.3077485 0.7558906 0.3186892
+H 3.0203701 1.2308796 1.0199603
+C -1.0306484 0.0105834 1.4390225
+C -0.9812460 -1.1418171 0.6356398
+C -1.6228582 0.6191671 -0.7100972
+H -0.5313797 0.0442093 2.3354250
+H -0.9272547 -2.2090923 1.1005687
+H -2.0975931 1.2755101 -1.4666419
+C -1.3506503 1.0919402 0.6865389
+H -1.2908874 2.1919178 0.8701832
+C -1.9628937 -0.8532559 -0.5185368
+H -1.7653320 -1.4511615 -1.3358738
+H -2.9124935 -1.1007629 -0.1905475
diff --git a/scripts/TrajectoriesPreparation/Processing/trajTS/traj_log b/scripts/TrajectoriesPreparation/Processing/trajTS/traj_log
new file mode 100644
index 0000000..5816632
--- /dev/null
+++ b/scripts/TrajectoriesPreparation/Processing/trajTS/traj_log
@@ -0,0 +1,6 @@
+Results
+Total number of trajectories: 6
+Total forming product: 4
+A: 2 B: 2 Reactant: 1 
+Percent product A: 50.0%
+Percent product B: 50.0%
diff --git a/scripts/TrajectoriesPreparation/Subsection/IRC_bond(4,14).xlsx b/scripts/TrajectoriesPreparation/Subsection/IRC_bond(4,14).xlsx
deleted file mode 100644
index 0215744..0000000
Binary files a/scripts/TrajectoriesPreparation/Subsection/IRC_bond(4,14).xlsx and /dev/null differ
diff --git a/scripts/TrajectoriesPreparation/Subsection/Subsection.py b/scripts/TrajectoriesPreparation/Subsection/Subsection.py
deleted file mode 100644
index 2ee3d77..0000000
--- a/scripts/TrajectoriesPreparation/Subsection/Subsection.py
+++ /dev/null
@@ -1,82 +0,0 @@
-#①combination
-
-import os
-import math
-rand_path = './TDD_r2p_1_Subsection/'
-dele_path = '../Truncation/TDD_r2p_1_dele/'
-file_list = os.listdir(dele_path)
-dele_file= rand_path + 'r_p_total_dele_P1.xyz'
-dele_list = []
-for file in file_list:
-    traj_dele = dele_path + file
-    with open(traj_dele,'r') as fr:
-        lines_list = fr.readlines()
-        file_len = len(lines_list)
-        atom_num = 22
-        for i in range(int(file_len/(atom_num+2))):            
-            dele_list.append(lines_list[i*(atom_num+2):(i+1)*(atom_num+2)])
-with open(dele_file ,'w+') as fw:
-    for chunk in dele_list:
-        fw.writelines(chunk)    
-
-#②subsection        
-atom1_num = 4
-atom2_num = 14
-
-bond_len_min = 2.84
-bond_len_max = 2.90
-
-
-lines_list = []
-every_point_list = []
-orign_path ='./TDD_r2p_1_Subsection/'
-dele_path = './TDD_r2p_1_Subsection/'
-
-file_list = os.listdir(orign_path)
-traj_file = orign_path + 'r_p_total_dele_P1.xyz'
-traj_dele = dele_path  + str(bond_len_max) + "_" + str(bond_len_min) + "_bondlength.xyz"
-    #print(traj_file)
-with open(traj_file,'r') as fr:
-    for line in fr:
-        lines_list.append(line)
-    file_len = len(lines_list)
-    atom_num = eval(lines_list[0].strip())
-    #print(atom_num)
-    for i in range(int(file_len/(atom_num+2))):  
-        #print(i)
-        
-        #bond(6,13)
-        coord1_list = lines_list[i*(atom_num+2)+atom1_num+1].strip().split()
-        #coord1 = [eval(coord1_list[1]),eval(coord1_list[2]),eval(coord1_list[3])]
-        coord1 = [eval(coord1_list[j]) for j in range(1,4)]
-        coord2_list = lines_list[i*(atom_num+2)+atom2_num+1].strip().split()
-        #coord2 = [eval(coord2_list[1]),eval(coord2_list[2]),eval(coord2_list[3])]
-        coord2 = [eval(coord2_list[j]) for j in range(1,4)]
-        length1 = math.sqrt(sum([(coord1[j]-coord2[j])**2 for j in range(3)]))
-        #print(length1)
-        #P1 or P2
-        #coord3_list = lines_list[i*(atom_num+2)+atom3_num+1].strip().split()
-        #coord3 = [eval(coord3_list[1]),eval(coord3_list[2]),eval(coord3_list[3])]
-        #coord4_list = lines_list[i*(atom_num+2)+atom4_num+1].strip().split()
-        #coord4 = [eval(coord4_list[1]),eval(coord4_list[2]),eval(coord4_list[3])]
-        #length2 = math.sqrt((coord3[0]-coord4[0])**2 + (coord3[1]-coord4[1])**2 + (coord3[2]-coord4[2])**2)
-        if length1 >= bond_len_min and length1 < bond_len_max :
-            every_point_list.append(lines_list[i*(atom_num+2):i*(atom_num+2)+atom_num+2])
-
-with open(traj_dele ,'w') as fw:
-    for chunk in every_point_list:
-        fw.writelines(chunk)  
- 
-#③points calculation
-orign_path = './TDD_r2p_1_Subsection/'
-file_list = os.listdir(orign_path)
-flag = 0
-traj_file= orign_path +  str(bond_len_max) + "_" + str(bond_len_min) + "_bondlength.xyz"
-with open(traj_file,'r') as fr:
-    lines_list = fr.readlines()
-    file_len = len(lines_list)
-    atom_num = eval(lines_list[0].strip())
-    every_point_list = []
-    for i in range(int(file_len/(atom_num+2))):  
-        flag+=1
-print(flag) 
diff --git a/scripts/TrajectoriesPreparation/Subsection/Subsection_QZ.py b/scripts/TrajectoriesPreparation/Subsection/Subsection_QZ.py
new file mode 100644
index 0000000..dc12342
--- /dev/null
+++ b/scripts/TrajectoriesPreparation/Subsection/Subsection_QZ.py
@@ -0,0 +1,78 @@
+import os
+import math
+
+#①combination
+dele_path = '../Truncation/TDD_r2pA_dele/'
+inpath = '../Truncation/TDD_r2pA_dele/'
+
+rand_path = './TDD_r2pA_Subsection/'
+outpath = './TDD_r2pA_Subsection/'
+
+file_list = os.listdir(inpath)
+combi_file= outpath + 'r_pA_combination.xyz'
+combi_list = []
+for file in file_list:
+    filename = inpath + file
+    with open(filename,'r') as fr:
+        lines_list = fr.readlines()
+        file_len = len(lines_list)
+        atom_num = eval(lines_list[0].strip())
+        for i in range(int(file_len/(atom_num+2))):            
+            combi_list.append(lines_list[i*(atom_num+2):(i+1)*(atom_num+2)])
+with open(combi_file ,'w+') as fw:
+    for chunk in combi_list:
+        fw.writelines(chunk)    
+
+#②subsection 
+#bond(4,14) or bond(10,12): selective bond that forms in product A or B
+atom1_num = 4
+atom2_num = 14
+#range of bond length
+bond_len_max = 2.900
+bond_len_min = 2.768
+
+
+
+lines_list = []
+every_point_list = []
+sub_path = './TDD_r2pA_Subsection/'
+
+sub_file = sub_path  + str(bond_len_max) + "_" + str(bond_len_min) + "_bondlength.xyz"
+
+with open(combi_file,'r') as fr:
+    for line in fr:
+        lines_list.append(line)
+    file_len = len(lines_list)
+    atom_num = eval(lines_list[0].strip())
+    for i in range(int(file_len/(atom_num+2))):  
+        #bond(4,14): selective bond that forms in product A or B
+        coord1_list = lines_list[i*(atom_num+2)+atom1_num+1].strip().split()
+        coord1 = [eval(coord1_list[j]) for j in range(1,4)]
+        coord2_list = lines_list[i*(atom_num+2)+atom2_num+1].strip().split()
+        coord2 = [eval(coord2_list[j]) for j in range(1,4)]
+        length1 = math.sqrt(sum([(coord1[j]-coord2[j])**2 for j in range(3)]))
+
+        if length1 >= bond_len_min and length1 < bond_len_max :
+            every_point_list.append(lines_list[i*(atom_num+2):i*(atom_num+2)+atom_num+2])
+
+with open(sub_file ,'w') as fw:
+    for chunk in every_point_list:
+        fw.writelines(chunk)  
+        
+#③points calculation
+flag = 0
+with open(sub_file,'r') as fr:
+    lines_list = fr.readlines()
+    file_len = len(lines_list)
+    atom_num = eval(lines_list[0].strip())
+    every_point_list = []
+    for i in range(int(file_len/(atom_num+2))):  
+        flag+=1
+print(flag) 
+
+
+# In[ ]:
+
+
+
+
diff --git a/scripts/TrajectoriesPreparation/Subsection/TDD_r2pA_Subsection/2.768_2.636_bondlength.xyz b/scripts/TrajectoriesPreparation/Subsection/TDD_r2pA_Subsection/2.768_2.636_bondlength.xyz
new file mode 100644
index 0000000..52c76f5
--- /dev/null
+++ b/scripts/TrajectoriesPreparation/Subsection/TDD_r2pA_Subsection/2.768_2.636_bondlength.xyz
@@ -0,0 +1,720 @@
+22
+-388.046161641     xinge                    runpoint      32     runisomer      109     202.845
+C 1.7973310 -0.8100802 0.5349632
+H 1.9293880 -1.1739406 1.6081848
+H 2.8505069 -1.2559750 0.0830931
+C 0.6261850 0.2076681 -1.3093081
+H 0.4813606 -0.2926886 -2.4773124
+C 0.6299547 -1.0352303 -0.3626010
+H 0.8414002 -1.8108360 -0.9235169
+C 1.4684202 1.1883714 -0.7700972
+H 1.9547761 1.9187423 -1.2502522
+C 1.9541442 0.7176652 0.5311750
+H 2.6207009 1.5898919 0.9489215
+C -0.7351935 0.0880602 1.3126297
+C -0.6926474 -1.1336351 0.3900836
+C -1.9467811 0.7085747 -0.4484285
+H -0.2790269 0.1467758 2.2709687
+H -0.7673491 -2.1345323 0.8863412
+H -2.5560045 1.0786439 -1.2680013
+C -1.3684917 1.1532224 0.6829281
+H -1.4487063 2.1695363 1.0660856
+C -1.8271171 -0.7674528 -0.5044324
+H -1.7876692 -1.0734681 -1.4794262
+H -2.7163252 -1.3266542 -0.1427380
+22
+-388.053086889     xinge                    runpoint      33     runisomer      109     218.619
+C 1.8029785 -0.8149709 0.5337368
+H 1.9063504 -1.1464137 1.6083632
+H 2.8451916 -1.2245223 0.0420535
+C 0.6190786 0.1979079 -1.3155117
+H 0.5014199 -0.2971869 -2.4125692
+C 0.6172219 -1.0263696 -0.3610465
+H 0.8322013 -1.8442151 -0.9150662
+C 1.4674413 1.1924615 -0.7691680
+H 2.0088805 1.9826516 -1.2404555
+C 1.9546426 0.7132303 0.5277204
+H 2.6166416 1.5969100 0.9381803
+C -0.7359290 0.0792481 1.3148756
+C -0.6867397 -1.1372725 0.4010210
+C -1.9318764 0.7076659 -0.4610078
+H -0.2775116 0.1494256 2.2788050
+H -0.7797709 -2.1417813 0.9035420
+H -2.5816322 1.1337483 -1.2595153
+C -1.3810477 1.1628924 0.6877491
+H -1.4348394 2.1877704 1.0752424
+C -1.8209348 -0.7712613 -0.5006422
+H -1.7994561 -1.0377733 -1.5668186
+H -2.7027852 -1.3608743 -0.1391135
+22
+-388.075120413     xinge                    runpoint      34     runisomer      109     271.793
+C 1.8122368 -0.8187805 0.5339089
+H 1.8746399 -1.1230748 1.5984968
+H 2.8170728 -1.1870110 0.0084131
+C 0.6125533 0.1864091 -1.3233288
+H 0.5227425 -0.2784913 -2.3276851
+C 0.6050061 -1.0150153 -0.3590247
+H 0.8229204 -1.9066583 -0.9260553
+C 1.4667229 1.1938900 -0.7669379
+H 2.0576131 2.0563537 -1.2350747
+C 1.9548503 0.7113712 0.5219330
+H 2.6043659 1.5777005 0.9314098
+C -0.7365722 0.0708427 1.3172877
+C -0.6811952 -1.1406048 0.4134405
+C -1.9177557 0.7062028 -0.4753965
+H -0.2739398 0.1510696 2.2914990
+H -0.7913029 -2.1396493 0.9175091
+H -2.6002057 1.1927607 -1.2417275
+C -1.3933321 1.1726197 0.6939509
+H -1.4191754 2.2021157 1.0833124
+C -1.8163862 -0.7762405 -0.4980676
+H -1.8053984 -1.0077303 -1.6531459
+H -2.6899146 -1.3868724 -0.1347971
+22
+-388.084714439     xinge                    runpoint      35     runisomer      109     295.54
+C 1.8243081 -0.8210744 0.5348279
+H 1.8373133 -1.1069241 1.5827932
+H 2.7700086 -1.1469214 -0.0163195
+C 0.6069802 0.1742145 -1.3311639
+H 0.5424382 -0.2437167 -2.2424806
+C 0.5942418 -1.0033552 -0.3575457
+H 0.8083800 -1.9747291 -0.9418747
+C 1.4670422 1.1938439 -0.7641491
+H 2.0890237 2.1215307 -1.2257324
+C 1.9546339 0.7119665 0.5137454
+H 2.5862787 1.5352842 0.9301181
+C -0.7373083 0.0634915 1.3201383
+C -0.6763135 -1.1435087 0.4270475
+C -1.9046810 0.7048290 -0.4911958
+H -0.2699460 0.1510156 2.3054105
+H -0.8007903 -2.1288365 0.9279994
+H -2.6077013 1.2496094 -1.2128383
+C -1.4050000 1.1817404 0.7013972
+H -1.4027063 2.2111243 1.0895241
+C -1.8135748 -0.7825160 -0.4981245
+H -1.8056056 -0.9822789 -1.7196875
+H -2.6771806 -1.4029950 -0.1315957
+22
+-388.071217409     xinge                    runpoint      36     runisomer      109     261.191
+C 1.8379387 -0.8213270 0.5358436
+H 1.7974702 -1.1007189 1.5671975
+H 2.7127189 -1.1091434 -0.0332478
+C 0.6027557 0.1630769 -1.3358018
+H 0.5567741 -0.2092468 -2.1954896
+C 0.5856097 -0.9930571 -0.3571985
+H 0.7858685 -2.0309764 -0.9528761
+C 1.4687046 1.1929573 -0.7611672
+H 2.0971074 2.1679821 -1.2090908
+C 1.9536943 0.7144684 0.5030669
+H 2.5674272 1.4770348 0.9372109
+C -0.7382967 0.0577660 1.3237185
+C -0.6723661 -1.1456820 0.4414156
+C -1.8926873 0.7040814 -0.5077513
+H -0.2671684 0.1486588 2.3169473
+H -0.8074027 -2.1123778 0.9359962
+H -2.6023802 1.2996232 -1.1740491
+C -1.4157533 1.1895048 0.7098036
+H -1.3864368 2.2148479 1.0937307
+C -1.8124534 -0.7899097 -0.5014077
+H -1.8002863 -0.9624448 -1.7573188
+H -2.6652605 -1.4088077 -0.1307079
+22
+-388.045766851     xinge                    runpoint      37     runisomer      109     201.303
+C 1.8514048 -0.8189640 0.5366905
+H 1.7579491 -1.1063012 1.5568841
+H 2.6596792 -1.0800624 -0.0476713
+C 0.6000936 0.1546775 -1.3339227
+H 0.5633835 -0.1916831 -2.2261260
+C 0.5794841 -0.9851125 -0.3581711
+H 0.7551317 -2.0658656 -0.9546178
+C 1.4717347 1.1915733 -0.7581703
+H 2.0798607 2.1909774 -1.1846385
+C 1.9515495 0.7178939 0.4897755
+H 2.5555534 1.4143780 0.9573684
+C -0.7397071 0.0541225 1.3282352
+C -0.6695631 -1.1466668 0.4560135
+C -1.8816083 0.7043159 -0.5242332
+H -0.2667103 0.1436545 2.3237502
+H -0.8107471 -2.0952041 0.9435121
+H -2.5848972 1.3400852 -1.1290569
+C -1.4253322 1.1951482 0.7188068
+H -1.3712470 2.2146517 1.0963458
+C -1.8128110 -0.7980722 -0.5080596
+H -1.7897751 -0.9498593 -1.7625893
+H -2.6560354 -1.4051389 -0.1325212
+22
+-388.044220020     xinge                    runpoint      38     runisomer      109     195.884
+C 1.8628066 -0.8135207 0.5376910
+H 1.7213694 -1.1238846 1.5534615
+H 2.6278789 -1.0663353 -0.0683677
+C 0.5988194 0.1487442 -1.3267363
+H 0.5634596 -0.1851661 -2.3205084
+C 0.5759931 -0.9801012 -0.3604259
+H 0.7173469 -2.0751174 -0.9456619
+C 1.4760023 1.1899386 -0.7552571
+H 2.0377573 2.1893517 -1.1534422
+C 1.9477874 0.7211715 0.4738737
+H 2.5582896 1.3586246 0.9955283
+C -0.7417274 0.0528750 1.3337522
+C -0.6680589 -1.1459467 0.4702797
+C -1.8710996 0.7056559 -0.5397233
+H -0.2688869 0.1360282 2.3252554
+H -0.8108041 -2.0828969 0.9529596
+H -2.5582608 1.3706632 -1.0834331
+C -1.4335159 1.1979709 0.7280299
+H -1.3578186 2.2126348 1.0981174
+C -1.8143137 -0.8065492 -0.5179646
+H -1.7744518 -0.9462388 -1.7356096
+H -2.6522465 -1.3938417 -0.1366347
+22
+-388.063037126     xinge                    runpoint      39     runisomer      109     242.106
+C 1.8709212 -0.8049571 0.5392294
+H 1.6903592 -1.1517624 1.5543394
+H 2.6265960 -1.0716421 -0.1006009
+C 0.5986033 0.1441673 -1.3183321
+H 0.5593962 -0.1742779 -2.4309178
+C 0.5750712 -0.9783523 -0.3638077
+H 0.6745040 -2.0578506 -0.9263127
+C 1.4811930 1.1881706 -0.7525225
+H 1.9734720 2.1655318 -1.1179624
+C 1.9426131 0.7237648 0.4559418
+H 2.5767803 1.3136699 1.0517949
+C -0.7445623 0.0541683 1.3401844
+C -0.6679789 -1.1431230 0.4837363
+C -1.8606761 0.7079656 -0.5533110
+H -0.2731896 0.1262057 2.3227641
+H -0.8076547 -2.0795079 0.9660668
+H -2.5274837 1.3935822 -1.0438066
+C -1.4401234 1.1974482 0.7371442
+H -1.3466683 2.2107567 1.0997889
+C -1.8165707 -0.8148486 -0.5307111
+H -1.7546350 -0.9533195 -1.6803050
+H -2.6567543 -1.3772115 -0.1421276
+22
+-388.068366112     xinge                    runpoint      28     runisomer      12     256.953
+C 1.8941098 -0.7095931 0.5769731
+H 1.5496433 -1.0244048 1.6722688
+H 2.7595881 -1.0960385 0.0419399
+C 0.7110351 0.0276471 -1.4135029
+H 0.4708540 -0.1328408 -2.4380348
+C 0.9660712 -1.0296657 -0.5564707
+H 0.7938890 -2.2303150 -0.6188517
+C 1.4992202 1.1204396 -0.8369948
+H 1.1153272 2.1591238 -1.0788687
+C 1.9277582 0.7823664 0.3060916
+H 2.3700791 1.5678033 0.9966760
+C -0.9368054 -0.0693621 1.4938677
+C -0.9345671 -1.1474233 0.6223678
+C -1.7756274 0.8400422 -0.5110878
+H -0.6485816 -0.1518947 2.5905624
+H -0.6861651 -2.1186367 1.0138445
+H -2.2305735 1.4870295 -1.2129722
+C -1.5006688 1.1211866 0.8306940
+H -1.4786456 2.0812478 1.3291065
+C -1.7937503 -0.6823151 -0.5528149
+H -1.6699837 -1.0271338 -1.5603495
+H -3.0230581 -0.9162547 -0.2490685
+22
+-388.055137508     xinge                    runpoint      27     runisomer      12     224.219
+C 1.8844964 -0.7093659 0.5809813
+H 1.5861006 -1.0068618 1.6157156
+H 2.7531773 -1.1342931 0.0235597
+C 0.7158267 0.0345691 -1.4009404
+H 0.4393286 -0.1422614 -2.4276862
+C 0.9605973 -1.0343121 -0.5566951
+H 0.7820165 -2.2878633 -0.6425399
+C 1.4848968 1.1221281 -0.8454861
+H 1.1550059 2.1486433 -1.0204407
+C 1.9321032 0.7928523 0.3161356
+H 2.3504457 1.5393719 0.9582020
+C -0.9330189 -0.0659316 1.4801545
+C -0.9269680 -1.1525105 0.6216609
+C -1.7652942 0.8285257 -0.5120094
+H -0.6069108 -0.1302719 2.6250239
+H -0.7063748 -2.1116532 1.0668453
+H -2.2109265 1.4825365 -1.2298914
+C -1.4986386 1.1113389 0.8265197
+H -1.4794397 2.1405911 1.3775652
+C -1.7975460 -0.6700177 -0.5555004
+H -1.6805975 -1.0304003 -1.5695392
+H -3.0555458 -0.9169073 -0.2393839
+22
+-388.048236042     xinge                    runpoint      26     runisomer      12     210.941
+C 1.8747643 -0.7078680 0.5836759
+H 1.6307994 -0.9909809 1.5495138
+H 2.7523748 -1.1743532 0.0207650
+C 0.7218324 0.0400013 -1.3887075
+H 0.4035363 -0.1475902 -2.4193733
+C 0.9536854 -1.0428060 -0.5564903
+H 0.7745261 -2.3089126 -0.6731062
+C 1.4677369 1.1254159 -0.8560192
+H 1.2030211 2.1389669 -0.9680913
+C 1.9385166 0.8026113 0.3293786
+H 2.3341815 1.5121018 0.9268632
+C -0.9292629 -0.0621249 1.4680839
+C -0.9203924 -1.1562170 0.6211655
+C -1.7548345 0.8165766 -0.5105640
+H -0.5714938 -0.1052379 2.6337311
+H -0.7305093 -2.1096569 1.1130735
+H -2.1930393 1.4802016 -1.2509367
+C -1.4955577 1.1028132 0.8228467
+H -1.4823414 2.1821647 1.4135164
+C -1.8042374 -0.6586394 -0.5578507
+H -1.6889379 -1.0407851 -1.5788292
+H -3.0557018 -0.9148820 -0.2380286
+22
+-388.071702751     xinge                    runpoint      25     runisomer      12     268.669
+C 1.8660648 -0.7047338 0.5827647
+H 1.6752184 -0.9850205 1.5005844
+H 2.7525242 -1.2117894 0.0351250
+C 0.7283872 0.0436252 -1.3776813
+H 0.3658182 -0.1473211 -2.4081063
+C 0.9454155 -1.0549696 -0.5557095
+H 0.7719432 -2.2915186 -0.7087146
+C 1.4490921 1.1292212 -0.8666340
+H 1.2530961 2.1423532 -0.9270593
+C 1.9455086 0.8099238 0.3430431
+H 2.3318919 1.5044696 0.9188614
+C -0.9252139 -0.0579488 1.4582949
+C -0.9148582 -1.1587156 0.6208811
+C -1.7445973 0.8050258 -0.5074245
+H -0.5446209 -0.0777489 2.6126772
+H -0.7586536 -2.1108091 1.1501595
+H -2.1744029 1.4764029 -1.2714795
+C -1.4914412 1.0965641 0.8201730
+H -1.4870561 2.1968575 1.4313498
+C -1.8136564 -0.6489937 -0.5600858
+H -1.6955735 -1.0559393 -1.5843635
+H -3.0238350 -0.9097629 -0.2449322
+22
+-388.104405950     xinge                    runpoint      24     runisomer      12     345.681
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+H 2.7509745 -1.2429781 0.0659156
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+C 0.9359308 -1.0702638 -0.5542775
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+C 1.9519459 0.8137461 0.3550786
+H 2.3497028 1.5270060 0.9428839
+C -0.9206623 -0.0534108 1.4510158
+C -0.9103708 -1.1602278 0.6207875
+C -1.7348691 0.7946678 -0.5032788
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+H -0.7906509 -2.1128182 1.1759797
+H -2.1530065 1.4681835 -1.2872783
+C -1.4863358 1.0930079 0.8187025
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+C -1.8254751 -0.6418556 -0.5623816
+H -1.7008048 -1.0733903 -1.5833004
+H -2.9630067 -0.9015748 -0.2592699
+22
+-388.099505987     xinge                    runpoint      23     runisomer      12     332.301
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+H 2.7472155 -1.2654587 0.1102617
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+C 1.9577276 0.8148246 0.3651662
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+C -0.9155552 -0.0485277 1.4460172
+C -0.9069460 -1.1609329 0.6208101
+C -1.7258250 0.7861144 -0.4986871
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+H -0.8259031 -2.1139332 1.1891971
+H -2.1279559 1.4542921 -1.2957315
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+C -1.8389828 -0.6377973 -0.5648593
+H -1.7046142 -1.0910994 -1.5746642
+H -2.8815547 -0.8913885 -0.2787809
+22
+-388.059883308     xinge                    runpoint      22     runisomer      12     240.08
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+C -0.9046078 -1.1609295 0.6207937
+C -1.7175269 0.7796898 -0.4940172
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+H -0.8633990 -2.1134669 1.1895939
+H -2.0995834 1.4355034 -1.2964141
+C -1.4734678 1.0937145 0.8190735
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+C -1.8525917 -0.6369529 -0.5677042
+H -1.7067155 -1.1078202 -1.5595458
+H -2.7985799 -0.8828158 -0.2981712
+22
+-388.046949220     xinge                    runpoint      21     runisomer      12     206.703
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+C -0.9049235 -0.0379553 1.4384381
+C -0.9033849 -1.1602375 0.6205124
+C -1.7099582 0.7753805 -0.4894280
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+H -0.9018590 -2.1119077 1.1781212
+H -2.0693150 1.4145447 -1.2911863
+C -1.4658777 1.0964190 0.8199361
+H -1.5141194 1.9995247 1.3177605
+C -1.8634071 -0.6388094 -0.5713368
+H -1.7066995 -1.1232544 -1.5408022
+H -2.7484747 -0.8837063 -0.3075305
+22
+-388.068962209     xinge                    runpoint      20     runisomer      12     257.759
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+C -0.9033058 -1.1588223 0.6196792
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+C -1.4575611 1.0980213 0.8196766
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+C -1.8686852 -0.6425442 -0.5760795
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+22
+-388.086406319     xinge                    runpoint      19     runisomer      12     301.767
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+22
+-388.082636532     xinge                    runpoint      18     runisomer      12     294.264
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+22
+-388.066975653     xinge                    runpoint      17     runisomer      12     255.258
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+22
+-388.052751798     xinge                    runpoint      16     runisomer      12     220.367
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+22
+-388.055079044     xinge                    runpoint      15     runisomer      12     227.513
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+22
+-388.079077365     xinge                    runpoint      14     runisomer      12     286.44
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+22
+-388.101217833     xinge                    runpoint      13     runisomer      12     337.741
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+22
+-388.086416656     xinge                    runpoint      12     runisomer      12     298.824
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+22
+-388.041457486     xinge                    runpoint      11     runisomer      12     191.765
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+22
+-388.027088813     xinge                    runpoint      10     runisomer      12     156.513
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+22
+-388.055939224     xinge                    runpoint      9     runisomer      12     221.855
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+22
+-388.073566972     xinge                    runpoint      8     runisomer      12     267.32
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+H -0.2877496 0.0010159 2.3980541
+H -1.0182251 -2.1787524 0.7940249
+H -1.9447290 1.5186926 -1.2469601
+C -1.3428317 1.1511953 0.7746762
+H -1.3586840 2.0964045 1.0924038
+C -1.8898365 -0.8025216 -0.5526409
+H -1.6806263 -1.2533811 -1.4962220
+H -2.8368174 -0.9959908 -0.3099249
+22
+-388.066035761     xinge                    runpoint      7     runisomer      12     251.656
+C 1.9365766 -0.7072400 0.5103553
+H 1.3842290 -0.9368759 1.5961353
+H 2.9606014 -0.9594445 0.2906193
+C 0.6940042 0.0209827 -1.3504976
+H 0.1347061 0.1330452 -2.2689696
+C 0.7589523 -1.1079786 -0.5054764
+H 0.8632426 -2.1947011 -0.9142512
+C 1.3249853 1.2517067 -0.6612915
+H 1.2921907 1.9321272 -1.4720146
+C 1.9793968 0.8284731 0.3786982
+H 2.6166149 1.2967179 1.1780565
+C -0.8059618 -0.0005138 1.4557591
+C -0.9746498 -1.1295257 0.5240025
+C -1.7079517 0.7631013 -0.5445516
+H -0.2614120 -0.0269624 2.4652473
+H -0.9850511 -2.1789333 0.7940216
+H -1.9656903 1.5302226 -1.2502720
+C -1.3323239 1.1514369 0.7672375
+H -1.3157616 2.1771538 1.1007731
+C -1.8830889 -0.8088910 -0.5511871
+H -1.6832424 -1.2594467 -1.4959080
+H -2.9207027 -1.0134087 -0.2976582
diff --git a/scripts/TrajectoriesPreparation/Subsection/TDD_r2pA_Subsection/2.900_2.768_bondlength.xyz b/scripts/TrajectoriesPreparation/Subsection/TDD_r2pA_Subsection/2.900_2.768_bondlength.xyz
new file mode 100644
index 0000000..5743a9d
--- /dev/null
+++ b/scripts/TrajectoriesPreparation/Subsection/TDD_r2pA_Subsection/2.900_2.768_bondlength.xyz
@@ -0,0 +1,288 @@
+22
+-388.090057846     xinge                    runpoint      25     runisomer      109     311.248
+C 1.8359853 -0.7579237 0.5897253
+H 1.7228475 -1.3278769 1.5165520
+H 2.6612859 -1.3065242 0.2329521
+C 0.6730124 0.1959290 -1.3195539
+H 0.4197930 0.2769204 -2.2426923
+C 0.7051607 -1.0460097 -0.3995043
+H 0.8477783 -1.9907132 -1.1498485
+C 1.4757883 1.1068622 -0.7411332
+H 1.7284429 2.0642001 -1.4848930
+C 1.9320389 0.7681236 0.5001203
+H 2.6342788 1.2296287 1.2231563
+C -0.7014003 0.1118158 1.3125638
+C -0.7230096 -1.0864836 0.3631510
+C -2.0391672 0.6758027 -0.4164971
+H -0.2583402 0.1332094 2.3042283
+H -0.7422128 -2.0768275 0.8391604
+H -2.4938179 1.1415637 -1.3388247
+C -1.3066082 1.1245151 0.6716139
+H -1.4502496 2.1337174 1.0599361
+C -1.8960659 -0.7684303 -0.5057858
+H -1.6566810 -1.4439463 -1.5434601
+H -2.8852111 -1.0812775 -0.0674791
+22
+-388.068043007     xinge                    runpoint      26     runisomer      109     259.277
+C 1.8292689 -0.7679731 0.5787403
+H 1.7905626 -1.3157527 1.5071146
+H 2.6418046 -1.2952974 0.2575896
+C 0.6661088 0.2060696 -1.3186156
+H 0.4371170 0.1700663 -2.2729006
+C 0.6966181 -1.0443525 -0.3861066
+H 0.8650847 -1.9984981 -1.1646916
+C 1.4713986 1.1135479 -0.7426620
+H 1.7733640 2.0571318 -1.4985282
+C 1.9374800 0.7641363 0.5080100
+H 2.6133651 1.2691709 1.1568480
+C -0.7109270 0.1149499 1.3093674
+C -0.7210310 -1.0958747 0.3614287
+C -2.0285325 0.6829138 -0.4135639
+H -0.2578670 0.1336888 2.3053501
+H -0.7359389 -2.0706579 0.8294622
+H -2.4919647 1.0876713 -1.3398736
+C -1.3102437 1.1223048 0.6725575
+H -1.4620874 2.1249003 1.0535120
+C -1.8851464 -0.7615968 -0.5027265
+H -1.6558742 -1.4271716 -1.5405842
+H -2.8617087 -1.1013978 -0.0841731
+22
+-388.063657813     xinge                    runpoint      27     runisomer      109     246.623
+C 1.8210789 -0.7770943 0.5681780
+H 1.8481506 -1.2989251 1.5096711
+H 2.6522551 -1.2912664 0.2631584
+C 0.6601573 0.2139405 -1.3138947
+H 0.4406368 0.0616998 -2.3476597
+C 0.6871145 -1.0432773 -0.3758881
+H 0.8764222 -1.9871500 -1.1568643
+C 1.4683345 1.1238162 -0.7463593
+H 1.8111701 2.0315909 -1.4851749
+C 1.9429059 0.7585297 0.5161760
+H 2.5952591 1.3157421 1.0936902
+C -0.7188580 0.1157995 1.3072742
+C -0.7181289 -1.1048113 0.3616647
+C -2.0169870 0.6901992 -0.4136427
+H -0.2591693 0.1345599 2.3025637
+H -0.7327735 -2.0673449 0.8241530
+H -2.4891140 1.0424689 -1.3279063
+C -1.3160140 1.1224448 0.6734418
+H -1.4696790 2.1182469 1.0481003
+C -1.8744154 -0.7577627 -0.5016804
+H -1.6672086 -1.3879637 -1.5180921
+H -2.8332414 -1.1290606 -0.1018059
+22
+-388.074332478     xinge                    runpoint      28     runisomer      109     271.958
+C 1.8120799 -0.7849612 0.5584714
+H 1.8929717 -1.2790894 1.5251489
+H 2.6908757 -1.2937573 0.2480324
+C 0.6542145 0.2191184 -1.3086674
+H 0.4409648 -0.0429976 -2.4278667
+C 0.6768053 -1.0427536 -0.3688777
+H 0.8807404 -1.9571927 -1.1269004
+C 1.4668100 1.1370809 -0.7517720
+H 1.8407638 1.9906749 -1.4470638
+C 1.9473140 0.7511256 0.5232094
+H 2.5883549 1.3729313 1.0429236
+C -0.7250068 0.1141971 1.3065017
+C -0.7143186 -1.1127787 0.3637498
+C -2.0045682 0.6969393 -0.4165307
+H -0.2626808 0.1360084 2.2954564
+H -0.7332157 -2.0709839 0.8254706
+H -2.4882749 1.0111768 -1.3089514
+C -1.3237761 1.1249581 0.6743578
+H -1.4730600 2.1163895 1.0451515
+C -1.8638350 -0.7568076 -0.5025677
+H -1.6886032 -1.3290197 -1.4802614
+H -2.8032810 -1.1631628 -0.1183300
+22
+-388.084016655     xinge                    runpoint      29     runisomer      109     296.26
+C 1.8038549 -0.7919188 0.5499755
+H 1.9236228 -1.2564503 1.5494047
+H 2.7437417 -1.2961698 0.2164400
+C 0.6477963 0.2210807 -1.3050708
+H 0.4440111 -0.1357668 -2.4878059
+C 0.6658462 -1.0425662 -0.3648816
+H 0.8775967 -1.9123209 -1.0780957
+C 1.4667842 1.1522424 -0.7581559
+H 1.8630088 1.9420065 -1.3904862
+C 1.9503172 0.7422659 0.5283465
+H 2.5938804 1.4388445 1.0067849
+C -0.7294131 0.1102224 1.3069895
+C -0.7096857 -1.1195028 0.3676295
+C -1.9912305 0.7024718 -0.4217720
+H -0.2678763 0.1380905 2.2855420
+H -0.7373876 -2.0828613 0.8341427
+H -2.4932260 0.9982196 -1.2904327
+C -1.3332773 1.1296430 0.6754774
+H -1.4724162 2.1212286 1.0456764
+C -1.8534807 -0.7582367 -0.5048224
+H -1.7163853 -1.2567072 -1.4372148
+H -2.7752013 -1.2022455 -0.1316504
+22
+-388.083664906     xinge                    runpoint      30     runisomer      109     293.52
+C 1.7980255 -0.7983724 0.5430594
+H 1.9395746 -1.2308603 1.5754888
+H 2.7949178 -1.2922617 0.1746674
+C 0.6408436 0.2196695 -1.3039151
+H 0.4517685 -0.2104891 -2.5171595
+C 0.6543692 -1.0421293 -0.3633332
+H 0.8677443 -1.8612042 -1.0180550
+C 1.4677431 1.1674360 -0.7643113
+H 1.8828681 1.9005032 -1.3279786
+C 1.9521858 0.7329639 0.5314102
+H 2.6057243 1.5041849 0.9816377
+C -0.7323204 0.1041903 1.3084399
+C -0.7043821 -1.1250277 0.3733137
+C -1.9769734 0.7063154 -0.4289115
+H -0.2734064 0.1407303 2.2758903
+H -0.7449988 -2.1006433 0.8489624
+H -2.5068708 1.0060447 -1.2779480
+C -1.3441733 1.1361703 0.6770617
+H -1.4679645 2.1330379 1.0498912
+C -1.8436429 -0.7610920 -0.5070238
+H -1.7451932 -1.1825071 -1.4084741
+H -2.7512475 -1.2443177 -0.1402348
+22
+-388.065660955     xinge                    runpoint      31     runisomer      109     248.596
+C 1.7956845 -0.8044612 0.5380193
+H 1.9411158 -1.2028553 1.5966364
+H 2.8327620 -1.2789839 0.1285970
+C 0.6335439 0.2150740 -1.3053571
+H 0.4644244 -0.2635023 -2.5133636
+C 0.6424163 -1.0402377 -0.3630855
+H 0.8540702 -1.8201325 -0.9606485
+C 1.4686107 1.1801197 -0.7686369
+H 1.9106644 1.8879310 -1.2773976
+C 1.9533638 0.7244397 0.5323751
+H 2.6163471 1.5574424 0.9631687
+C -0.7341087 0.0965981 1.3104380
+C -0.6986193 -1.1296295 0.3808125
+C -1.9620023 0.7082877 -0.4377666
+H -0.2775655 0.1437277 2.2701335
+H -0.7553375 -2.1195627 0.8673401
+H -2.5290863 1.0340962 -1.2720087
+C -1.3560570 1.1441631 0.6794391
+H -1.4599430 2.1501576 1.0571311
+C -1.8347501 -0.7642672 -0.5071407
+H -1.7696929 -1.1198548 -1.4195499
+H -2.7319417 -1.2867900 -0.1436648
+22
+-388.072090033     xinge                    runpoint      33     runisomer      12     268.017
+C 1.9188615 -0.6954063 0.5661167
+H 1.5956164 -1.0344268 1.5458085
+H 2.9701948 -1.0304119 0.2774476
+C 0.7211156 -0.0199498 -1.4615547
+H 0.5304597 -0.0668103 -2.5592219
+C 0.9808353 -1.0203911 -0.5547457
+H 0.8085998 -2.0201940 -0.6682861
+C 1.5060172 1.1459477 -0.8588615
+H 1.1702613 2.0580311 -1.3046808
+C 1.9550709 0.7524532 0.3410394
+H 2.3682116 1.4667519 1.0383237
+C -0.9717433 -0.0779319 1.5340916
+C -0.9825130 -1.1083748 0.6299151
+C -1.8215646 0.8770058 -0.4691503
+H -0.7865403 -0.2269311 2.5840160
+H -0.6578553 -2.1725776 0.7175936
+H -2.3535282 1.5462838 -1.1949618
+C -1.4976984 1.1288588 0.8296795
+H -1.4959510 2.1957514 1.2709357
+C -1.7973434 -0.7326604 -0.5409442
+H -1.5677603 -1.1251154 -1.5533936
+H -2.7151061 -0.9477901 -0.3396135
+22
+-388.055732936     xinge                    runpoint      32     runisomer      12     226.351
+C 1.9166722 -0.6996271 0.5670727
+H 1.5581347 -1.0440851 1.6203439
+H 2.9150119 -1.0272378 0.2150255
+C 0.7137382 -0.0096227 -1.4541777
+H 0.5312656 -0.0797721 -2.5374744
+C 0.9778939 -1.0274797 -0.5547716
+H 0.8270308 -1.9599609 -0.6304794
+C 1.5128653 1.1381783 -0.8469245
+H 1.1247964 2.0921032 -1.2753001
+C 1.9439789 0.7535945 0.3246335
+H 2.3817229 1.5193026 1.0523936
+C -0.9618227 -0.0775995 1.5335305
+C -0.9723992 -1.1164321 0.6279227
+C -1.8126686 0.8726181 -0.4808909
+H -0.7790802 -0.2136252 2.5210486
+H -0.6512606 -2.1707887 0.7739210
+H -2.3332218 1.5383858 -1.2006592
+C -1.4997065 1.1331988 0.8326733
+H -1.4904288 2.1140308 1.2528054
+C -1.7995739 -0.7264607 -0.5408075
+H -1.5942805 -1.0955816 -1.5564595
+H -2.7175223 -0.9208417 -0.3339659
+22
+-388.057418270     xinge                    runpoint      31     runisomer      12     229.994
+C 1.9137404 -0.7034389 0.5681619
+H 1.5318254 -1.0490414 1.6770023
+H 2.8585286 -1.0300387 0.1599847
+C 0.7091545 0.0006464 -1.4459013
+H 0.5262574 -0.0936431 -2.5088182
+C 0.9753917 -1.0306463 -0.5550642
+H 0.8318486 -1.9685591 -0.6075177
+C 1.5162282 1.1306419 -0.8376390
+H 1.0943229 2.1254910 -1.2381728
+C 1.9349949 0.7574988 0.3113888
+H 2.3911180 1.5598252 1.0584271
+C -0.9532255 -0.0766426 1.5295578
+C -0.9622993 -1.1249368 0.6260933
+C -1.8038905 0.8667557 -0.4916955
+H -0.7621734 -0.1988632 2.4870893
+H -0.6515463 -2.1608982 0.8342194
+H -2.3078267 1.5251696 -1.2010987
+C -1.5011028 1.1367001 0.8353663
+H -1.4859469 2.0380887 1.2396235
+C -1.7976442 -0.7175441 -0.5428918
+H -1.6184352 -1.0685702 -1.5552302
+H -2.7830198 -0.9111466 -0.3147093
+22
+-388.067948538     xinge                    runpoint      30     runisomer      12     255.712
+C 1.9091816 -0.7065488 0.5700862
+H 1.5209401 -1.0472876 1.7062146
+H 2.8104580 -1.0417889 0.1125541
+C 0.7073149 0.0104524 -1.4363961
+H 0.5147683 -0.1075652 -2.4793566
+C 0.9730626 -1.0298324 -0.5554887
+H 0.8233388 -2.0442955 -0.5994081
+C 1.5152682 1.1246941 -0.8324918
+H 1.0823437 2.1497852 -1.1918502
+C 1.9290110 0.7639539 0.3032609
+H 2.3927485 1.5820846 1.0512846
+C -0.9463537 -0.0748722 1.5207118
+C -0.9524427 -1.1333006 0.6245429
+C -1.7949324 0.8593829 -0.5007538
+H -0.7324712 -0.1846778 2.4979952
+H -0.6580808 -2.1461734 0.8957238
+H -2.2802538 1.5098301 -1.2003758
+C -1.5017898 1.1362978 0.8362347
+H -1.4824719 2.0024379 1.2459562
+C -1.7945526 -0.7067279 -0.5461721
+H -1.6392834 -1.0467750 -1.5534262
+H -2.8749004 -0.9109165 -0.2897021
+22
+-388.073168343     xinge                    runpoint      29     runisomer      12     269.375
+C 1.9025759 -0.7086481 0.5730932
+H 1.5270359 -1.0387132 1.7044075
+H 2.7772833 -1.0640945 0.0726865
+C 0.7080454 0.0195264 -1.4255256
+H 0.4962972 -0.1208826 -2.4548154
+C 0.9701437 -1.0285760 -0.5560049
+H 0.8087087 -2.1433366 -0.6038608
+C 1.5095649 1.1211946 -0.8323086
+H 1.0898306 2.1609881 -1.1376352
+C 1.9265691 0.7724535 0.3014453
+H 2.3854211 1.5841740 1.0299120
+C -0.9410623 -0.0723800 1.5080341
+C -0.9431142 -1.1409452 0.6233116
+C -1.7855444 0.8504507 -0.5073510
+H -0.6924495 -0.1697475 2.5413252
+H -0.6699133 -2.1308226 0.9562048
+H -2.2537471 1.4961871 -1.2032103
+C -1.5016853 1.1304708 0.8344018
+H -1.4798615 2.0243509 1.2795235
+C -1.7928647 -0.6947731 -0.5496619
+H -1.6564055 -1.0325323 -1.5545896
+H -2.9605175 -0.9137309 -0.2664501
diff --git a/scripts/TrajectoriesPreparation/Subsection/TDD_r2pA_Subsection/dimerization-low-hp-C2-opt.pdb b/scripts/TrajectoriesPreparation/Subsection/TDD_r2pA_Subsection/dimerization-low-hp-C2-opt.pdb
new file mode 100644
index 0000000..b4ff9d6
--- /dev/null
+++ b/scripts/TrajectoriesPreparation/Subsection/TDD_r2pA_Subsection/dimerization-low-hp-C2-opt.pdb
@@ -0,0 +1,48 @@
+COMPND    -388.171242 xinge    runpoint 1  runisomer  10 
+AUTHOR    GENERATED BY OPEN BABEL 2.4.1
+HETATM    1  C   UNL     1      -0.000   1.949  -0.801  1.00  0.00           C  
+HETATM    2  H   UNL     1       0.986   2.018  -1.271  1.00  0.00           H  
+HETATM    3  H   UNL     1      -0.606   2.781  -1.200  1.00  0.00           H  
+HETATM    4  C   UNL     1      -1.508   0.388   0.114  1.00  0.00           C  
+HETATM    5  H   UNL     1      -2.340  -0.300   0.194  1.00  0.00           H  
+HETATM    6  C   UNL     1      -0.742   0.639  -1.053  1.00  0.00           C  
+HETATM    7  H   UNL     1      -1.149   0.433  -2.041  1.00  0.00           H  
+HETATM    8  C   UNL     1      -0.993   1.186   1.173  1.00  0.00           C  
+HETATM    9  H   UNL     1      -1.302   1.105   2.211  1.00  0.00           H  
+HETATM   10  C   UNL     1       0.000   2.003   0.703  1.00  0.00           C  
+HETATM   11  H   UNL     1       0.579   2.710   1.287  1.00  0.00           H  
+HETATM   12  C   UNL     1       1.508  -0.388   0.114  1.00  0.00           C  
+HETATM   13  C   UNL     1       0.742  -0.639  -1.053  1.00  0.00           C  
+HETATM   14  C   UNL     1      -0.000  -2.003   0.703  1.00  0.00           C  
+HETATM   15  H   UNL     1       2.340   0.300   0.194  1.00  0.00           H  
+HETATM   16  H   UNL     1       1.149  -0.433  -2.041  1.00  0.00           H  
+HETATM   17  H   UNL     1      -0.579  -2.710   1.287  1.00  0.00           H  
+HETATM   18  C   UNL     1       0.993  -1.186   1.173  1.00  0.00           C  
+HETATM   19  H   UNL     1       1.302  -1.105   2.211  1.00  0.00           H  
+HETATM   20  C   UNL     1       0.000  -1.949  -0.801  1.00  0.00           C  
+HETATM   21  H   UNL     1      -0.986  -2.018  -1.271  1.00  0.00           H  
+HETATM   22  H   UNL     1       0.606  -2.781  -1.200  1.00  0.00           H  
+CONECT    1    2    3    6   10                                       
+CONECT    2    1                                                      
+CONECT    3    1                                                      
+CONECT    4    6    5    8                                            
+CONECT    5    4                                                      
+CONECT    6    7   13    1    4                                       
+CONECT    7    6                                                      
+CONECT    8    4   10    9                                            
+CONECT    9    8                                                      
+CONECT   10    1    8   11                                            
+CONECT   11   10                                                      
+CONECT   12   13   15   18                                            
+CONECT   13   16    6   20   12                                       
+CONECT   14   20   18   17                                            
+CONECT   15   12                                                      
+CONECT   16   13                                                      
+CONECT   17   14                                                      
+CONECT   18   12   14   19                                            
+CONECT   19   18                                                      
+CONECT   20   21   22   13   14                                       
+CONECT   21   20                                                      
+CONECT   22   20                                                      
+MASTER        0    0    0    0    0    0    0    0   22    0   22    0
+END
diff --git a/scripts/TrajectoriesPreparation/Subsection/TDD_r2pA_Subsection/r_pA_combination.xyz b/scripts/TrajectoriesPreparation/Subsection/TDD_r2pA_Subsection/r_pA_combination.xyz
new file mode 100644
index 0000000..7dc8933
--- /dev/null
+++ b/scripts/TrajectoriesPreparation/Subsection/TDD_r2pA_Subsection/r_pA_combination.xyz
@@ -0,0 +1,8952 @@
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
+-388.062822127     xinge                    runpoint      16     runisomer      109     241.864
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+H 1.7847025 -1.4334296 1.4478966
+H 3.0437975 -1.1870751 0.1053899
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+H 1.2894314 0.1250284 -2.6980751
+C 0.9344951 -1.0766520 -0.6817699
+H 0.9111047 -2.1050543 -1.0896414
+C 1.3409059 1.1839269 -0.6240517
+H 1.3077821 2.1742980 -1.1081833
+C 1.8405834 0.6448709 0.5867600
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+C -0.7064650 0.1612782 1.2936451
+C -0.8008010 -1.0196193 0.5721760
+C -2.1142214 0.7423717 -0.3926622
+H -0.0616434 0.1606442 2.1964040
+H -0.7650047 -2.0265712 0.9125984
+H -2.6946026 1.2268175 -1.1829999
+C -1.4465069 1.2324912 0.5995560
+H -1.5302784 2.2273506 1.0263968
+C -1.9153563 -0.8069437 -0.4112217
+H -1.9450952 -1.2368624 -1.2834487
+H -2.7739105 -1.2763560 0.1109872
+22
+-388.068260838     xinge                    runpoint      15     runisomer      109     257.2
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+H 3.0218756 -1.2008716 0.0729440
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+C -0.7997741 -1.0223436 0.5609895
+C -2.1132892 0.7303493 -0.3898695
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+H -2.6712221 1.2215542 -1.1802735
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+C -1.9095636 -0.8030159 -0.4039630
+H -1.9292838 -1.2479822 -1.2733870
+H -2.8265377 -1.2298422 0.1034495
+22
+-388.082394113     xinge                    runpoint      14     runisomer      109     291.458
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+C -0.7994942 -1.0248737 0.5490765
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+H -0.8125493 -2.0478579 0.8919778
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+H -1.9084884 -1.2812317 -1.3121031
+H -2.8751117 -1.1800492 0.0940172
+22
+-388.087730423     xinge                    runpoint      13     runisomer      109     299.257
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+H -2.6340483 1.2164581 -1.1698084
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+22
+-388.057380881     xinge                    runpoint      12     runisomer      109     228.044
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+C -0.8004608 -1.0313330 0.5248306
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+22
+-388.036117637     xinge                    runpoint      11     runisomer      109     177.74
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+22
+-388.050841032     xinge                    runpoint      10     runisomer      109     208.716
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+22
+-388.063974756     xinge                    runpoint      9     runisomer      109     243.092
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+22
+-388.067502108     xinge                    runpoint      8     runisomer      109     253.434
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+22
+-388.066241013     xinge                    runpoint      7     runisomer      109     250.443
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+22
+-388.064029306     xinge                    runpoint      6     runisomer      109     245.299
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+22
+-388.066816434     xinge                    runpoint      5     runisomer      109     253.059
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+22
+-388.080622853     xinge                    runpoint      4     runisomer      109     290.648
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+22
+-388.108532913     xinge                    runpoint      3     runisomer      109     359.207
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+22
+-388.124284681 xinge    runpoint 2  runisomer  109
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+22
+-388.171242 xinge    runpoint 1  runisomer  109
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+22
+-388.171242 xinge    runpoint 1  runisomer  109
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+22
+-388.124284681 xinge    runpoint 2  runisomer  109
+C 1.83572 -0.811546 0.553777
+H 1.6274 -1.27559 1.53413
+H 2.7576 -1.32497 0.350773
+C 0.886275 0.116521 -1.47336
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+C 0.837857 -1.0603 -0.545513
+H 0.756205 -2.05236 -1.07541
+C 1.4487 1.1864 -0.631733
+H 1.46444 2.32128 -0.895463
+C 1.90973 0.718795 0.51395
+H 2.27653 1.4687 1.36743
+C -0.656752 0.149606 1.26109
+C -0.784834 -1.08506 0.476573
+C -2.04459 0.71563 -0.441787
+H -0.183272 0.237492 2.20947
+H -0.535541 -2.04947 0.971725
+H -2.78033 1.13649 -1.1255
+C -1.37167 1.15096 0.678429
+H -1.32882 2.22353 0.869975
+C -2.01771 -0.796081 -0.428364
+H -1.84529 -1.28045 -1.57229
+H -2.95851 -1.27597 0.0327266
+22
+-388.102286755     xinge                    runpoint      3     runisomer      109     340.782
+C 1.8323940 -0.8063673 0.5522884
+H 1.6725522 -1.2368599 1.5225318
+H 2.7256157 -1.2880755 0.4280306
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+C 0.8274253 -1.0578947 -0.5452625
+H 0.7299027 -2.1206913 -1.0804398
+C 1.4641391 1.1810722 -0.6314918
+H 1.4493154 2.3800239 -0.8852433
+C 1.9141581 0.7186623 0.5191626
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+C -0.6516721 0.1525015 1.2643054
+C -0.7801393 -1.0837578 0.4799429
+C -2.0345312 0.7284797 -0.4416719
+H -0.1862443 0.2025897 2.2235545
+H -0.5308894 -2.0414574 0.9696950
+H -2.7914339 1.1488602 -1.1120996
+C -1.3731260 1.1381231 0.6759477
+H -1.3173236 2.2176539 0.8432485
+C -2.0278436 -0.8041389 -0.4369529
+H -1.8740478 -1.2818257 -1.6086707
+H -2.9257500 -1.3241941 0.0262684
+22
+-388.061387555     xinge                    runpoint      4     runisomer      109     244.37
+C 1.8281161 -0.7999215 0.5513136
+H 1.7057584 -1.1978575 1.5195138
+H 2.7234871 -1.2601644 0.4903020
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+C 1.4780348 1.1781089 -0.6350553
+H 1.4343773 2.4076698 -0.8704501
+C 1.9194725 0.7188368 0.5272999
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+C -0.6462099 0.1529370 1.2680635
+C -0.7750006 -1.0814314 0.4834373
+C -2.0256532 0.7393057 -0.4420135
+H -0.1856791 0.1690100 2.2416808
+H -0.5337652 -2.0300354 0.9652727
+H -2.7964023 1.1685563 -1.0948958
+C -1.3755125 1.1280478 0.6720688
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+C -2.0366447 -0.8136424 -0.4474267
+H -1.9084534 -1.2718765 -1.6141024
+H -2.8861025 -1.3649884 0.0144540
+22
+-388.053933957     xinge                    runpoint      5     runisomer      109     220.477
+C 1.8226696 -0.7917953 0.5505719
+H 1.7223359 -1.1620658 1.5323858
+H 2.7580979 -1.2450936 0.5342809
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+H 0.0080172 0.0480122 -2.1079389
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+C 1.4901568 1.1776712 -0.6421724
+H 1.4209612 2.4007115 -0.8516668
+C 1.9251986 0.7190325 0.5371164
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+C -0.6403136 0.1507490 1.2725327
+C -0.7695831 -1.0779103 0.4866159
+C -2.0184834 0.7475398 -0.4431970
+H -0.1834696 0.1381912 2.2606371
+H -0.5430110 -2.0186984 0.9604151
+H -2.7941719 1.1952134 -1.0738738
+C -1.3784442 1.1211318 0.6672725
+H -1.2920739 2.1989969 0.8104326
+C -2.0435615 -0.8240775 -0.4597264
+H -1.9462512 -1.2516097 -1.5895268
+H -2.8458517 -1.3989362 0.0000793
+22
+-388.064307044     xinge                    runpoint      6     runisomer      109     243.656
+C 1.8172174 -0.7825412 0.5501666
+H 1.7207113 -1.1306551 1.5610922
+H 2.8169585 -1.2377956 0.5597936
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+H -0.1089683 0.0519630 -2.1323992
+C 0.7940428 -1.0577409 -0.5550810
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+C 1.9305685 0.7185074 0.5467662
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+C -0.6340323 0.1460098 1.2778283
+C -0.7640625 -1.0730499 0.4890511
+C -2.0133945 0.7527705 -0.4454634
+H -0.1816339 0.1114188 2.2769362
+H -0.5571365 -2.0113406 0.9571951
+H -2.7848666 1.2284294 -1.0500707
+C -1.3814511 1.1174192 0.6621089
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+C -2.0481027 -0.8347394 -0.4735393
+H -1.9845405 -1.2236431 -1.5403928
+H -2.8120057 -1.4279064 -0.0129268
+22
+-388.065853229     xinge                    runpoint      7     runisomer      109     248.722
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+H 2.8804368 -1.2310110 0.5678814
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+C -0.7585930 -1.0668705 0.4903918
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+H -2.7696985 1.2677593 -1.0253891
+C -1.3840365 1.1166464 0.6571262
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+22
+-388.059792903     xinge                    runpoint      8     runisomer      109     232.662
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+22
+-388.046700542     xinge                    runpoint      9     runisomer      109     198.516
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+22
+-388.032595697     xinge                    runpoint      10     runisomer      109     165.5
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+C -0.7434037 -1.0446936 0.4863586
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+22
+-388.039762880     xinge                    runpoint      11     runisomer      109     184.637
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+22
+-388.068450548     xinge                    runpoint      12     runisomer      109     254.613
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+22
+-388.088510510     xinge                    runpoint      13     runisomer      109     304.552
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+22
+-388.081508797     xinge                    runpoint      14     runisomer      109     287.357
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+22
+-388.057472833     xinge                    runpoint      15     runisomer      109     231.845
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+22
+-388.054485747     xinge                    runpoint      16     runisomer      109     223.107
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+22
+-388.070947502     xinge                    runpoint      17     runisomer      109     261.997
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+22
+-388.082630477     xinge                    runpoint      18     runisomer      109     292.641
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+22
+-388.084756189     xinge                    runpoint      19     runisomer      109     297.003
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
+-388.075120413     xinge                    runpoint      34     runisomer      109     271.793
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+22
+-388.084714439     xinge                    runpoint      35     runisomer      109     295.54
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
+-388.104015144     xinge                    runpoint      90     runisomer      12     351.356
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+22
+-388.109356002     xinge                    runpoint      89     runisomer      12     362.988
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+22
+-388.101241598     xinge                    runpoint      88     runisomer      12     343.03
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+22
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+22
+-388.080070788     xinge                    runpoint      86     runisomer      12     289.97
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+22
+-388.082495901     xinge                    runpoint      85     runisomer      12     293.514
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+H -1.6909615 -1.1702093 -1.5035151
+H -2.9190257 -0.9715185 -0.2369788
+22
+-388.066975653     xinge                    runpoint      17     runisomer      12     255.258
+C 1.8570106 -0.6700044 0.5054345
+H 1.7977698 -1.1263280 1.6158150
+H 2.7958242 -1.2265984 0.4205901
+C 0.7501318 0.0002916 -1.3566801
+H 0.1106180 0.0360664 -2.2225567
+C 0.8547434 -1.1275404 -0.5128621
+H 0.7888248 -2.1471492 -1.2099212
+C 1.3422595 1.2012269 -0.8322842
+H 1.4739363 2.2564972 -1.1406151
+C 1.9907755 0.8278436 0.4050905
+H 2.4720464 1.5263284 1.1207816
+C -0.8913323 -0.0170980 1.4082763
+C -0.9101321 -1.1503033 0.6108740
+C -1.6867165 0.7708919 -0.4726648
+H -0.3323805 0.1262968 2.4128328
+H -1.0396219 -2.1265591 1.0566518
+H -1.9713257 1.3902885 -1.2887235
+C -1.4283694 1.0840378 0.8048213
+H -1.5560446 2.0832329 1.2770661
+C -1.8668881 -0.6662058 -0.5874341
+H -1.6814112 -1.1889554 -1.5067461
+H -2.9956768 -1.0034144 -0.2087919
+22
+-388.052751798     xinge                    runpoint      16     runisomer      12     220.367
+C 1.8619018 -0.6724706 0.5060056
+H 1.7786912 -1.0986209 1.5518039
+H 2.8304637 -1.2024026 0.4462084
+C 0.7482094 -0.0072172 -1.3584442
+H 0.0823258 0.0626956 -2.2226592
+C 0.8418420 -1.1280028 -0.5068230
+H 0.7948439 -2.1690203 -1.2533270
+C 1.3385109 1.2154166 -0.8110141
+H 1.4664315 2.2118579 -1.2134927
+C 1.9944280 0.8332165 0.4073166
+H 2.4597851 1.4585176 1.0997722
+C -0.8858955 -0.0123758 1.4050085
+C -0.9147416 -1.1465708 0.6051892
+C -1.6833000 0.7707649 -0.4707912
+H -0.2953288 0.1368622 2.4389912
+H -1.0645439 -2.1397168 1.0180835
+H -1.9573801 1.4073249 -1.2997575
+C -1.4181942 1.0802098 0.7985834
+H -1.5628305 2.1559269 1.2878089
+C -1.8670018 -0.6788544 -0.5874239
+H -1.6716911 -1.2082624 -1.5162398
+H -3.0489984 -1.0271018 -0.1898053
+22
+-388.055079044     xinge                    runpoint      15     runisomer      12     227.513
+C 1.8681663 -0.6762901 0.5087011
+H 1.7486392 -1.0629845 1.4827469
+H 2.8688571 -1.1743888 0.4585174
+C 0.7452754 -0.0128615 -1.3605596
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+C 0.8288934 -1.1295669 -0.5028630
+H 0.8038447 -2.1662289 -1.2674198
+C 1.3364775 1.2277327 -0.7873892
+H 1.4529233 2.1671091 -1.2895102
+C 1.9959704 0.8376553 0.4064567
+H 2.4556071 1.3989867 1.0888971
+C -0.8783596 -0.0081529 1.4059096
+C -0.9204258 -1.1429043 0.5981116
+C -1.6813246 0.7706675 -0.4713499
+H -0.2743349 0.1393830 2.4439535
+H -1.0836485 -2.1541870 0.9790493
+H -1.9462365 1.4285338 -1.3091303
+C -1.4082913 1.0803459 0.7934060
+H -1.5622868 2.2056089 1.2875609
+C -1.8685195 -0.6935504 -0.5854335
+H -1.6634341 -1.2260127 -1.5277758
+H -3.0733528 -1.0412596 -0.1820900
+22
+-388.079077365     xinge                    runpoint      14     runisomer      12     286.44
+C 1.8759311 -0.6807195 0.5116270
+H 1.7062871 -1.0280189 1.4302739
+H 2.9067345 -1.1426242 0.4576853
+C 0.7412637 -0.0162345 -1.3628821
+H 0.0472001 0.1047237 -2.2245621
+C 0.8162256 -1.1322696 -0.5011058
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+C 1.3357813 1.2374350 -0.7622520
+H 1.4351025 2.1273925 -1.3663621
+C 1.9946148 0.8400402 0.4015787
+H 2.4703309 1.3618168 1.1034197
+C -0.8687155 -0.0045915 1.4110090
+C -0.9270515 -1.1396226 0.5898000
+C -1.6809335 0.7706030 -0.4748596
+H -0.2705538 0.1338217 2.4262550
+H -1.0960234 -2.1673285 0.9405413
+H -1.9369813 1.4498061 -1.3127520
+C -1.3987438 1.0850107 0.7895901
+H -1.5532799 2.2253944 1.2740750
+C -1.8714883 -0.7098929 -0.5818286
+H -1.6579891 -1.2401742 -1.5370120
+H -3.0668376 -1.0456536 -0.1863150
+22
+-388.101217833     xinge                    runpoint      13     runisomer      12     337.741
+C 1.8853970 -0.6849279 0.5125418
+H 1.6495038 -1.0032207 1.4183853
+H 2.9395162 -1.1077640 0.4455035
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+C 0.8041899 -1.1358953 -0.5015095
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+C 1.3359936 1.2444595 -0.7368644
+H 1.4142539 2.0926311 -1.4389569
+C 1.9905887 0.8403528 0.3932495
+H 2.5045702 1.3475059 1.1433901
+C -0.8573025 -0.0017838 1.4197288
+C -0.9344168 -1.1369381 0.5804916
+C -1.6821186 0.7705533 -0.4813862
+H -0.2823051 0.1207533 2.3891252
+H -1.1009960 -2.1770142 0.9037170
+H -1.9293461 1.4681355 -1.3085710
+C -1.3895345 1.0940627 0.7871211
+H -1.5355071 2.2138978 1.2474600
+C -1.8758674 -0.7273779 -0.5770050
+H -1.6561289 -1.2495257 -1.5407879
+H -3.0300060 -1.0407294 -0.2022200
+22
+-388.086416656     xinge                    runpoint      12     runisomer      12     298.824
+C 1.8964393 -0.6886986 0.5108573
+H 1.5796335 -0.9902639 1.4504863
+H 2.9632864 -1.0712676 0.4249301
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+C -0.8448818 0.0002283 1.4307697
+C -0.9422394 -1.1349038 0.5704954
+C -1.6847226 0.7704415 -0.4905240
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+H -1.0982745 -2.1822660 0.8699618
+H -1.9237416 1.4821311 -1.2969865
+C -1.3805689 1.1067530 0.7857188
+H -1.5093660 2.1744236 1.2097012
+C -1.8814647 -0.7453658 -0.5713572
+H -1.6579109 -1.2539663 -1.5377915
+H -2.9667845 -1.0278317 -0.2283419
+22
+-388.041457486     xinge                    runpoint      11     runisomer      12     191.765
+C 1.9081159 -0.6924220 0.5081114
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+H 2.9760548 -1.0354472 0.3992354
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+C -0.8327380 0.0014100 1.4419483
+C -0.9501575 -1.1334253 0.5601737
+C -1.6884673 0.7701200 -0.5014862
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+H -1.0879974 -2.1834478 0.8407988
+H -1.9211513 1.4921521 -1.2806957
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+C -1.8876324 -0.7630215 -0.5653537
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+22
+-388.027088813     xinge                    runpoint      10     runisomer      12     156.513
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+H 2.9784921 -1.0032785 0.3713099
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+C -0.8224632 0.0017646 1.4505514
+C -0.9577609 -1.1323100 0.5499313
+C -1.6929960 0.7693758 -0.5132588
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+H -1.0706838 -2.1820246 0.8177087
+H -1.9229334 1.5000726 -1.2640396
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+C -1.8926947 -0.7792297 -0.5596957
+H -1.6690907 -1.2529780 -1.5162011
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+22
+-388.055939224     xinge                    runpoint      9     runisomer      12     221.855
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+H 2.9737781 -0.9780222 0.3432422
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+C -0.8149711 0.0014422 1.4550094
+C -0.9646312 -1.1313543 0.5401869
+C -1.6979421 0.7679976 -0.5248214
+H -0.3156467 0.0280039 2.3333984
+H -1.0471192 -2.1799372 0.8018962
+H -1.9304816 1.5083948 -1.2517090
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+C -1.8938760 -0.7926770 -0.5553104
+H -1.6755920 -1.2518091 -1.5039795
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+22
+-388.073566972     xinge                    runpoint      8     runisomer      12     267.32
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+H 2.9664858 -0.9626905 0.3161849
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+C -0.8098004 0.0006563 1.4561483
+C -0.9703796 -1.1304262 0.5313839
+C -1.7029946 0.7658787 -0.5353857
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+H -1.9447290 1.5186926 -1.2469601
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+22
+-388.066035761     xinge                    runpoint      7     runisomer      12     251.656
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+H 2.9606014 -0.9594445 0.2906193
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+C -0.9746498 -1.1295257 0.5240025
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+H -1.9656903 1.5302226 -1.2502720
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+22
+-388.053387351     xinge                    runpoint      6     runisomer      12     221.317
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+H 2.9574936 -0.9691145 0.2669120
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+C -0.8027537 -0.0020957 1.4551386
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+22
+-388.053069489     xinge                    runpoint      5     runisomer      12     220.936
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+22
+-388.070142354     xinge                    runpoint      4     runisomer      12     265.306
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+22
+-388.100818410     xinge                    runpoint      3     runisomer      12     341.844
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+22
+-388.122104906 xinge    runpoint 2  runisomer  12
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+22
+-388.171242 xinge    runpoint 1  runisomer  12
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+H -1.0779747 2.2332844 1.0355507
+C -1.8931596 -0.7986151 -0.5623450
+H -1.6920153 -1.3303490 -1.5221916
+H -3.0396271 -1.0662492 -0.2750582
+22
+-388.171242 xinge    runpoint 1  runisomer  12
+C 1.9035474 -0.7034874 0.5273262
+H 1.7443978 -0.9853712 1.5322084
+H 2.8850628 -1.1524769 0.1994893
+C 0.6388335 0.0976228 -1.3032288
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+H 0.7437240 -2.1540030 -0.6891656
+C 1.2805698 1.1864123 -0.7075342
+H 1.2542348 2.3136736 -1.1445243
+C 1.9925186 0.7848363 0.4266695
+H 2.7021866 1.4594732 1.0462301
+C -0.7917624 -0.0158947 1.4548687
+C -0.9578615 -1.1310294 0.5288332
+C -1.7338551 0.7473034 -0.5721152
+H -0.3844030 -0.1423730 2.3955839
+H -0.7794995 -2.1431529 0.8914077
+H -2.1537859 1.4568129 -1.2933229
+C -1.2605997 1.1555686 0.7177391
+H -1.0779747 2.2332844 1.0355507
+C -1.8931596 -0.7986151 -0.5623450
+H -1.6920153 -1.3303490 -1.5221916
+H -3.0396271 -1.0662492 -0.2750582
+22
+-388.122104906 xinge    runpoint 2  runisomer  12
+C 1.89766 -0.69938 0.521834
+H 1.80039 -1.03774 1.61216
+H 2.84757 -1.19688 0.194209
+C 0.62766 0.109667 -1.29856
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+C 0.785306 -1.0676 -0.49237
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+H 1.25132 2.35657 -1.06215
+C 1.99167 0.777341 0.430369
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+C -0.79274 -0.0188642 1.44999
+C -0.948553 -1.13184 0.537631
+C -1.73721 0.745542 -0.572311
+H -0.422407 -0.148647 2.35411
+H -0.757871 -2.12983 0.912849
+H -2.18478 1.41598 -1.2927
+C -1.24742 1.15806 0.709717
+H -1.05278 2.14881 0.997781
+C -1.90483 -0.792565 -0.567353
+H -1.69889 -1.33159 -1.5084
+H -2.95966 -1.05752 -0.288719
+22
+-388.107542844     xinge                    runpoint      3     runisomer      12     355.599
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+C 0.6160098 0.1198775 -1.2946928
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+C 0.7932905 -1.0631902 -0.4869697
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+H 1.2478837 2.3673150 -0.9734779
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+C -0.7962512 -0.0211684 1.4397310
+C -0.9382735 -1.1321239 0.5476408
+C -1.7399988 0.7435400 -0.5709792
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+H -0.7418235 -2.1193703 0.9346925
+H -2.2157494 1.3751509 -1.2934916
+C -1.2345800 1.1577780 0.7009124
+H -1.0279302 2.0769109 0.9639504
+C -1.9168881 -0.7858991 -0.5723691
+H -1.7060634 -1.3290248 -1.4931679
+H -2.8740226 -1.0474090 -0.3020197
+22
+-388.070232391     xinge                    runpoint      4     runisomer      12     266.496
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+H 1.9028171 -1.1330567 1.7197869
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+C 1.9915248 0.7694221 0.4359509
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+C -0.8020014 -0.0226964 1.4245931
+C -0.9274982 -1.1317742 0.5582573
+C -1.7421374 0.7410738 -0.5681384
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+H -0.7312633 -2.1136064 0.9569862
+H -2.2471411 1.3382133 -1.2975368
+C -1.2228409 1.1519621 0.6905191
+H -0.9962093 2.0524617 0.9440784
+C -1.9265197 -0.7782473 -0.5773119
+H -1.7121406 -1.3241339 -1.4811089
+H -2.8141696 -1.0433495 -0.3062826
+22
+-388.059493109     xinge                    runpoint      5     runisomer      12     238.941
+C 1.8830225 -0.6943462 0.5163958
+H 1.9443233 -1.1665299 1.7305291
+H 2.7274798 -1.3087662 0.1695200
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+C -0.8089533 -0.0236220 1.4071472
+C -0.9166690 -1.1309336 0.5689015
+C -1.7437168 0.7380501 -0.5640889
+H -0.4404860 -0.1615356 2.4462834
+H -0.7261110 -2.1128456 0.9794631
+H -2.2782911 1.3073519 -1.3047652
+C -1.2125973 1.1401891 0.6783885
+H -0.9547406 2.0849250 0.9407570
+C -1.9308513 -0.7690948 -0.5823425
+H -1.7160357 -1.3183733 -1.4762260
+H -2.8124286 -1.0544225 -0.2914319
+22
+-388.079785854     xinge                    runpoint      6     runisomer      12     284.248
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+H 2.6960825 -1.3359416 0.1550743
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+C -0.8161068 -0.0241123 1.3900619
+C -0.9061592 -1.1299949 0.5790634
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+H -0.7263864 -2.1158381 1.0013870
+H -2.3071768 1.2829738 -1.3130419
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+C -1.9300379 -0.7588146 -0.5869768
+H -1.7174183 -1.3125403 -1.4805917
+H -2.8650186 -1.0799349 -0.2579782
+22
+-388.085997561     xinge                    runpoint      7     runisomer      12     298.526
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+H -0.7320564 -2.1204081 1.0216520
+H -2.3310293 1.2644987 -1.3192041
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+H -1.7169890 -1.3062623 -1.4934756
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+22
+-388.061867015     xinge                    runpoint      8     runisomer      12     240.715
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+C -0.8872775 -1.1299943 0.5961758
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+H -1.7163045 -1.2980579 -1.5115279
+H -3.0046846 -1.1329975 -0.1797511
+22
+-388.035971485     xinge                    runpoint      9     runisomer      12     178.012
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+H 2.6548548 -1.3735461 0.0857245
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+C -0.8793938 -1.1318912 0.6023821
+C -1.7506613 0.7224140 -0.5490388
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+H -1.7171274 -1.2861174 -1.5302004
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+22
+-388.035945928     xinge                    runpoint      10     runisomer      12     174.476
+C 1.8833069 -0.7202078 0.5568646
+H 1.9735805 -1.1585729 1.4326325
+H 2.6587966 -1.3672320 0.0548074
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+C -0.8727981 -1.1353607 0.6066351
+C -1.7538887 0.7183059 -0.5484807
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+H -0.7775630 -2.1262297 1.0628599
+H -2.3528333 1.2402530 -1.3044905
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+C -1.9174322 -0.7304810 -0.5860250
+H -1.7208281 -1.2692109 -1.5453602
+H -3.0683998 -1.1482580 -0.1341536
+22
+-388.047279869     xinge                    runpoint      11     runisomer      12     201.894
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+H 2.6694537 -1.3498747 0.0228247
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+C -0.8385568 -0.0185883 1.3541925
+C -0.8676091 -1.1402961 0.6087601
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+H -2.3434911 1.2439133 -1.2898738
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+H -1.7280978 -1.2472451 -1.5543294
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+22
+-388.058411969     xinge                    runpoint      12     runisomer      12     232.553
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+C -0.8403575 -0.0151855 1.3560861
+C -0.8638718 -1.1463547 0.6086939
+C -1.7617962 0.7101130 -0.5520074
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+22
+-388.072036396     xinge                    runpoint      13     runisomer      12     263.564
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+C -0.8615381 -1.1530872 0.6064778
+C -1.7656902 0.7059138 -0.5553620
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+H -2.3129627 1.2758524 -1.2640789
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+22
+-388.068592590     xinge                    runpoint      14     runisomer      12     256.308
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+22
+-388.059661065     xinge                    runpoint      15     runisomer      12     238.538
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+22
+-388.071294366     xinge                    runpoint      16     runisomer      12     263.855
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+22
+-388.082319984     xinge                    runpoint      17     runisomer      12     292.142
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+22
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+C -0.8639118 -1.1869660 0.5693560
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+H -0.9632106 -2.1756537 1.0481052
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+H -2.9052978 -1.0043659 -0.1707969
+22
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+22
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+22
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+C -0.8667969 -1.2014079 0.5379250
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+H -2.1491008 1.4473532 -1.2783040
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
+-388.064969443     xinge                    runpoint      29     runisomer      12     249.135
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+22
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+22
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+22
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+22
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+22
+-388.069092992     xinge                    runpoint      34     runisomer      12     261.085
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+H 2.8162888 0.9458852 1.0065596
+C -0.7568038 0.1823102 1.3622277
+C -0.6507936 -1.1105827 0.5332335
+C -1.3180082 0.5812132 -0.7766141
+H -0.4569215 0.2497610 2.5041233
+H -0.5833128 -2.0315496 1.1498770
+H -1.9608599 1.2038009 -1.4459848
+C -1.4221188 1.0647367 0.6671088
+H -1.7712115 2.1548399 1.1676852
+C -1.8236146 -0.8522672 -0.4216042
+H -1.9042025 -1.4684426 -1.3378418
+H -2.7153256 -0.8016027 -0.0024437
+22
+-388.080320984     xinge                    runpoint      52     runisomer      12     290.478
+C 1.7642455 -0.8389359 0.4535777
+H 1.7746737 -1.6420689 1.4360061
+H 2.7533248 -1.2672595 0.0562381
+C 0.2037396 0.3485057 -1.2549297
+H 0.3574594 -0.1352661 -2.2394127
+C 0.5168135 -0.8881984 -0.3922788
+H 0.8248102 -1.8500203 -1.1115447
+C 1.3586768 1.2249053 -0.6336237
+H 1.4014415 2.2700051 -0.7662943
+C 2.0572260 0.6232481 0.4227612
+H 2.8387467 0.9203008 1.0612373
+C -0.7580929 0.1856981 1.3797438
+C -0.6521757 -1.1194646 0.5377596
+C -1.2982510 0.5926377 -0.7857679
+H -0.4804085 0.2449678 2.4563128
+H -0.5895723 -2.0496782 1.1268256
+H -1.9438567 1.1771563 -1.4574151
+C -1.4247375 1.0658602 0.6583897
+H -1.8149634 2.1335990 1.1497827
+C -1.8063715 -0.8483531 -0.4220899
+H -1.8722420 -1.5135887 -1.3158147
+H -2.7817048 -0.7931529 0.0335333
+22
+-388.105973943     xinge                    runpoint      53     runisomer      12     352.575
+C 1.7724977 -0.8394219 0.4541292
+H 1.7670281 -1.5996235 1.3897130
+H 2.7475517 -1.3254240 0.0769711
+C 0.1892425 0.3565396 -1.2489593
+H 0.2968656 -0.0976291 -2.2355362
+C 0.5163002 -0.8877416 -0.3881887
+H 0.8195756 -1.8789736 -1.1561598
+C 1.3482180 1.2131030 -0.6234148
+H 1.4239864 2.3222295 -0.7994083
+C 2.0537700 0.6219520 0.4059438
+H 2.8696582 0.9088779 1.1203908
+C -0.7597102 0.1876236 1.3989821
+C -0.6537822 -1.1279223 0.5425026
+C -1.2799892 0.6044779 -0.7950389
+H -0.5068935 0.2395811 2.4002329
+H -0.5978751 -2.0652096 1.1009653
+H -1.9241523 1.1475397 -1.4708335
+C -1.4271189 1.0704804 0.6505948
+H -1.8469281 2.0870035 1.1140390
+C -1.7891827 -0.8447805 -0.4241051
+H -1.8379315 -1.5579294 -1.2890682
+H -2.8523230 -0.7855626 0.0720049
diff --git a/scripts/TrajectoriesPreparation/Subsection/TDD_r2p_1_Subsection/2.84_2.73_bondlength.xyz b/scripts/TrajectoriesPreparation/Subsection/TDD_r2p_1_Subsection/2.84_2.73_bondlength.xyz
deleted file mode 100644
index c3d6c6d..0000000
--- a/scripts/TrajectoriesPreparation/Subsection/TDD_r2p_1_Subsection/2.84_2.73_bondlength.xyz
+++ /dev/null
@@ -1,1296 +0,0 @@
-22
--388.084016655     xinge                    runpoint      29     runisomer      109     296.26
-C 1.8038549 -0.7919188 0.5499755
-H 1.9236228 -1.2564503 1.5494047
-H 2.7437417 -1.2961698 0.2164400
-C 0.6477963 0.2210807 -1.3050708
-H 0.4440111 -0.1357668 -2.4878059
-C 0.6658462 -1.0425662 -0.3648816
-H 0.8775967 -1.9123209 -1.0780957
-C 1.4667842 1.1522424 -0.7581559
-H 1.8630088 1.9420065 -1.3904862
-C 1.9503172 0.7422659 0.5283465
-H 2.5938804 1.4388445 1.0067849
-C -0.7294131 0.1102224 1.3069895
-C -0.7096857 -1.1195028 0.3676295
-C -1.9912305 0.7024718 -0.4217720
-H -0.2678763 0.1380905 2.2855420
-H -0.7373876 -2.0828613 0.8341427
-H -2.4932260 0.9982196 -1.2904327
-C -1.3332773 1.1296430 0.6754774
-H -1.4724162 2.1212286 1.0456764
-C -1.8534807 -0.7582367 -0.5048224
-H -1.7163853 -1.2567072 -1.4372148
-H -2.7752013 -1.2022455 -0.1316504
-22
--388.083664906     xinge                    runpoint      30     runisomer      109     293.52
-C 1.7980255 -0.7983724 0.5430594
-H 1.9395746 -1.2308603 1.5754888
-H 2.7949178 -1.2922617 0.1746674
-C 0.6408436 0.2196695 -1.3039151
-H 0.4517685 -0.2104891 -2.5171595
-C 0.6543692 -1.0421293 -0.3633332
-H 0.8677443 -1.8612042 -1.0180550
-C 1.4677431 1.1674360 -0.7643113
-H 1.8828681 1.9005032 -1.3279786
-C 1.9521858 0.7329639 0.5314102
-H 2.6057243 1.5041849 0.9816377
-C -0.7323204 0.1041903 1.3084399
-C -0.7043821 -1.1250277 0.3733137
-C -1.9769734 0.7063154 -0.4289115
-H -0.2734064 0.1407303 2.2758903
-H -0.7449988 -2.1006433 0.8489624
-H -2.5068708 1.0060447 -1.2779480
-C -1.3441733 1.1361703 0.6770617
-H -1.4679645 2.1330379 1.0498912
-C -1.8436429 -0.7610920 -0.5070238
-H -1.7451932 -1.1825071 -1.4084741
-H -2.7512475 -1.2443177 -0.1402348
-22
--388.065660955     xinge                    runpoint      31     runisomer      109     248.596
-C 1.7956845 -0.8044612 0.5380193
-H 1.9411158 -1.2028553 1.5966364
-H 2.8327620 -1.2789839 0.1285970
-C 0.6335439 0.2150740 -1.3053571
-H 0.4644244 -0.2635023 -2.5133636
-C 0.6424163 -1.0402377 -0.3630855
-H 0.8540702 -1.8201325 -0.9606485
-C 1.4686107 1.1801197 -0.7686369
-H 1.9106644 1.8879310 -1.2773976
-C 1.9533638 0.7244397 0.5323751
-H 2.6163471 1.5574424 0.9631687
-C -0.7341087 0.0965981 1.3104380
-C -0.6986193 -1.1296295 0.3808125
-C -1.9620023 0.7082877 -0.4377666
-H -0.2775655 0.1437277 2.2701335
-H -0.7553375 -2.1195627 0.8673401
-H -2.5290863 1.0340962 -1.2720087
-C -1.3560570 1.1441631 0.6794391
-H -1.4599430 2.1501576 1.0571311
-C -1.8347501 -0.7642672 -0.5071407
-H -1.7696929 -1.1198548 -1.4195499
-H -2.7319417 -1.2867900 -0.1436648
-22
--388.046161641     xinge                    runpoint      32     runisomer      109     202.845
-C 1.7973310 -0.8100802 0.5349632
-H 1.9293880 -1.1739406 1.6081848
-H 2.8505069 -1.2559750 0.0830931
-C 0.6261850 0.2076681 -1.3093081
-H 0.4813606 -0.2926886 -2.4773124
-C 0.6299547 -1.0352303 -0.3626010
-H 0.8414002 -1.8108360 -0.9235169
-C 1.4684202 1.1883714 -0.7700972
-H 1.9547761 1.9187423 -1.2502522
-C 1.9541442 0.7176652 0.5311750
-H 2.6207009 1.5898919 0.9489215
-C -0.7351935 0.0880602 1.3126297
-C -0.6926474 -1.1336351 0.3900836
-C -1.9467811 0.7085747 -0.4484285
-H -0.2790269 0.1467758 2.2709687
-H -0.7673491 -2.1345323 0.8863412
-H -2.5560045 1.0786439 -1.2680013
-C -1.3684917 1.1532224 0.6829281
-H -1.4487063 2.1695363 1.0660856
-C -1.8271171 -0.7674528 -0.5044324
-H -1.7876692 -1.0734681 -1.4794262
-H -2.7163252 -1.3266542 -0.1427380
-22
--388.053086889     xinge                    runpoint      33     runisomer      109     218.619
-C 1.8029785 -0.8149709 0.5337368
-H 1.9063504 -1.1464137 1.6083632
-H 2.8451916 -1.2245223 0.0420535
-C 0.6190786 0.1979079 -1.3155117
-H 0.5014199 -0.2971869 -2.4125692
-C 0.6172219 -1.0263696 -0.3610465
-H 0.8322013 -1.8442151 -0.9150662
-C 1.4674413 1.1924615 -0.7691680
-H 2.0088805 1.9826516 -1.2404555
-C 1.9546426 0.7132303 0.5277204
-H 2.6166416 1.5969100 0.9381803
-C -0.7359290 0.0792481 1.3148756
-C -0.6867397 -1.1372725 0.4010210
-C -1.9318764 0.7076659 -0.4610078
-H -0.2775116 0.1494256 2.2788050
-H -0.7797709 -2.1417813 0.9035420
-H -2.5816322 1.1337483 -1.2595153
-C -1.3810477 1.1628924 0.6877491
-H -1.4348394 2.1877704 1.0752424
-C -1.8209348 -0.7712613 -0.5006422
-H -1.7994561 -1.0377733 -1.5668186
-H -2.7027852 -1.3608743 -0.1391135
-22
--388.071419804     xinge                    runpoint      50     runisomer      110     255.267
-C 1.9322753 -0.8432986 0.4853516
-H 1.7897225 -1.5021850 1.3171387
-H 2.7761279 -1.2990612 -0.0298610
-C 0.7291184 0.2196602 -1.3878964
-H 0.2252341 0.4521183 -2.1649508
-C 0.8198863 -1.1222652 -0.6649313
-H 0.8412935 -2.1629756 -1.1488554
-C 1.3861574 1.1931173 -0.5315420
-H 1.3055804 2.3548436 -0.5728464
-C 1.9457347 0.6311002 0.5561476
-H 2.5482523 1.1053602 1.3412898
-C -0.6779354 0.2379523 1.2951166
-C -0.8780570 -1.0139012 0.6726325
-C -1.9393282 0.6547095 -0.5225394
-H 0.0834330 0.3613389 1.9716941
-H -0.6364785 -2.0774196 1.1032748
-H -2.4897675 1.2708538 -1.4247344
-C -1.3538196 1.2189990 0.5223183
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-C -1.9970099 -0.8899561 -0.4115933
-H -1.6975891 -1.3352698 -1.4324720
-H -2.7638433 -1.2760790 0.0716556
-22
--388.064931529     xinge                    runpoint      49     runisomer      110     241.487
-C 1.9237391 -0.8453085 0.4817753
-H 1.7930957 -1.5028224 1.2920391
-H 2.7536810 -1.2742435 -0.0352594
-C 0.7229995 0.2244839 -1.3752943
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-C 0.8191109 -1.1157159 -0.6560951
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-C 1.3983892 1.1874383 -0.5300225
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-C 1.9434521 0.6353136 0.5505130
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-C -0.6796050 0.2237891 1.3039437
-C -0.8693342 -1.0084985 0.6736780
-C -1.9384260 0.6499575 -0.5331286
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-H -2.4872974 1.2708683 -1.4139382
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-22
--388.058866827     xinge                    runpoint      48     runisomer      110     228.845
-C 1.9136539 -0.8476748 0.4755667
-H 1.7928478 -1.5061809 1.2840155
-H 2.7459010 -1.2488863 -0.0446658
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-C -0.8603362 -1.0051197 0.6744195
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-H -2.4743280 1.2552319 -1.3810109
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-22
--388.067908319     xinge                    runpoint      47     runisomer      110     248.525
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-C -0.8515214 -1.0039531 0.6746438
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-C -1.9755889 -0.8640318 -0.4148005
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-H -2.9119224 -1.3972918 0.0875751
-22
--388.075020129     xinge                    runpoint      46     runisomer      110     268.104
-C 1.8893672 -0.8527247 0.4563877
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-C 1.4268653 1.1903546 -0.5358326
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-C 1.9416831 0.6396414 0.5408786
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-C -0.6890349 0.1787026 1.3267683
-C -0.8433639 -1.0047056 0.6740194
-C -1.9486167 0.6371403 -0.5780303
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-H -2.9581493 -1.4183948 0.0805706
-22
--388.080803254     xinge                    runpoint      45     runisomer      110     281.824
-C 1.8762995 -0.8559157 0.4445844
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-H 2.8053508 -1.1780148 -0.0926053
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-C -0.6917954 0.1654870 1.3347084
-C -0.8362892 -1.0065101 0.6720689
-C -1.9529217 0.6324024 -0.5919479
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-C -1.9611095 -0.8379697 -0.3962070
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-H -2.9859066 -1.4200188 0.0634000
-22
--388.079359829     xinge                    runpoint      44     runisomer      110     277.138
-C 1.8636749 -0.8598662 0.4322143
-H 1.7709648 -1.5142224 1.3621243
-H 2.8329069 -1.1540212 -0.1033441
-C 0.6996571 0.2180131 -1.3084639
-H 0.2732436 0.4194320 -2.4822069
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-C 1.4380716 1.2092748 -0.5507892
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-C 1.9439400 0.6353519 0.5416515
-H 2.3860183 1.1881841 1.3841594
-C -0.6939420 0.1542617 1.3431431
-C -0.8305905 -1.0081938 0.6682562
-C -1.9553886 0.6264279 -0.6020510
-H 0.0908209 0.2688635 2.1680445
-H -0.7778708 -1.9010202 1.1376235
-H -2.4551608 1.1761295 -1.2551308
-C -1.3448278 1.2316658 0.4967876
-H -1.4989498 2.1344299 0.9489798
-C -1.9550424 -0.8267573 -0.3845642
-H -1.8106752 -1.5128780 -1.3483599
-H -2.9922917 -1.4008567 0.0374176
-22
--388.073321108     xinge                    runpoint      43     runisomer      110     266.812
-C 1.8522439 -0.8645124 0.4199426
-H 1.7663450 -1.4972753 1.3739843
-H 2.8534601 -1.1295441 -0.1059641
-C 0.6946011 0.2127970 -1.3018220
-H 0.3231032 0.3900713 -2.4312362
-C 0.8274664 -1.0597438 -0.6310819
-H 0.8246812 -1.9461720 -1.0872906
-C 1.4416533 1.2199122 -0.5606180
-H 1.4654061 2.1716204 -0.8073446
-C 1.9460668 0.6326078 0.5446201
-H 2.3726902 1.2129609 1.4036377
-C -0.6956059 0.1454215 1.3518922
-C -0.8263617 -1.0091624 0.6623840
-C -1.9559275 0.6199454 -0.6083474
-H 0.0438386 0.2656071 2.1896260
-H -0.7885532 -1.9050741 1.1610024
-H -2.5018372 1.1974570 -1.2896765
-C -1.3430626 1.2275235 0.4979608
-H -1.4675019 2.1376092 0.9560949
-C -1.9497482 -0.8188101 -0.3738808
-H -1.8139122 -1.5651817 -1.3800805
-H -2.9767915 -1.3614352 0.0047538
-22
--388.083912617     xinge                    runpoint      42     runisomer      110     286.25
-C 1.8426147 -0.8695536 0.4083691
-H 1.7630953 -1.4709948 1.3737014
-H 2.8633577 -1.1055142 -0.0994237
-C 0.6900704 0.2070629 -1.2974046
-H 0.3801907 0.3549733 -2.3527355
-C 0.8291700 -1.0436453 -0.6293342
-H 0.7970143 -1.8926124 -1.0774965
-C 1.4440631 1.2262220 -0.5703389
-H 1.4921758 2.1181367 -0.8453398
-C 1.9486136 0.6303977 0.5490258
-H 2.3589539 1.2295934 1.4148445
-C -0.6971514 0.1391519 1.3605056
-C -0.8235160 -1.0100216 0.6549878
-C -1.9555037 0.6146206 -0.6122251
-H -0.0161106 0.2646352 2.2053610
-H -0.7935900 -1.9329784 1.1929461
-H -2.5573787 1.2224718 -1.3357459
-C -1.3410847 1.2195022 0.4998370
-H -1.4365858 2.1673720 0.9640217
-C -1.9452120 -0.8147361 -0.3650134
-H -1.8170951 -1.5969770 -1.3896569
-H -2.9418367 -1.3043709 -0.0315334
-22
--388.078375588     xinge                    runpoint      41     runisomer      110     275.705
-C 1.8352356 -0.8745190 0.3979835
-H 1.7607957 -1.4381609 1.3617582
-H 2.8614326 -1.0833601 -0.0842844
-C 0.6867501 0.2011652 -1.2938913
-H 0.4365346 0.3172563 -2.2659288
-C 0.8304437 -1.0224241 -0.6262725
-H 0.7612053 -1.8930785 -1.0970743
-C 1.4452833 1.2251069 -0.5785554
-H 1.5226096 2.1423501 -0.9038320
-C 1.9512840 0.6292460 0.5544008
-H 2.3448450 1.2358178 1.4162716
-C -0.6991435 0.1354096 1.3682465
-C -0.8218806 -1.0119769 0.6471033
-C -1.9550124 0.6117867 -0.6149515
-H -0.0823531 0.2664009 2.2212201
-H -0.7940146 -1.9698860 1.2243568
-H -2.6077712 1.2379338 -1.3764695
-C -1.3390610 1.2087699 0.5028215
-H -1.4052989 2.2104924 0.9666547
-C -1.9410651 -0.8145228 -0.3585714
-H -1.8197203 -1.6061697 -1.3758833
-H -2.8951895 -1.2353642 -0.0666949
-22
--388.069763418     xinge                    runpoint      40     runisomer      110     256.312
-C 1.8303800 -0.8788164 0.3891303
-H 1.7585508 -1.4033277 1.3419090
-H 2.8490890 -1.0648258 -0.0625609
-C 0.6855591 0.1953802 -1.2885504
-H 0.4804684 0.2818900 -2.2083146
-C 0.8309464 -0.9984332 -0.6227097
-H 0.7180221 -1.9301509 -1.1364833
-C 1.4455567 1.2187819 -0.5855041
-H 1.5562192 2.2159898 -0.9750308
-C 1.9537644 0.6294056 0.5601986
-H 2.3315383 1.2316138 1.4090903
-C -0.7022121 0.1339537 1.3741950
-C -0.8212630 -1.0159488 0.6397757
-C -1.9548843 0.6120702 -0.6172241
-H -0.1475146 0.2716516 2.2451953
-H -0.7907320 -2.0025613 1.2469046
-H -2.6443962 1.2372011 -1.4021925
-C -1.3371284 1.1967528 0.5073041
-H -1.3732628 2.2519363 0.9580829
-C -1.9362150 -0.8175674 -0.3552082
-H -1.8211880 -1.5927265 -1.3398947
-H -2.8535499 -1.1640621 -0.0934287
-22
--388.072554257     xinge                    runpoint      39     runisomer      110     259.262
-C 1.8280782 -0.8817989 0.3819492
-H 1.7550842 -1.3722754 1.3210221
-H 2.8305020 -1.0518314 -0.0375950
-C 0.6871281 0.1901766 -1.2787075
-H 0.5026691 0.2526480 -2.2187726
-C 0.8301048 -0.9753124 -0.6199442
-H 0.6716750 -1.9727827 -1.1785150
-C 1.4454378 1.2110273 -0.5921848
-H 1.5889590 2.2942000 -1.0427796
-C 1.9557186 0.6308712 0.5657653
-H 2.3211879 1.2192628 1.3970919
-C -0.7067532 0.1344379 1.3776435
-C -0.8214787 -1.0223087 0.6338426
-C -1.9551887 0.6155455 -0.6192985
-H -0.2068656 0.2807655 2.2830549
-H -0.7844695 -2.0229739 1.2554072
-H -2.6629295 1.2184135 -1.4086058
-C -1.3353777 1.1846269 0.5134004
-H -1.3409024 2.2805993 0.9353385
-C -1.9289175 -0.8228731 -0.3555696
-H -1.8209300 -1.5585033 -1.2849220
-H -2.8412522 -1.1016745 -0.1027562
-22
--388.065084892     xinge                    runpoint      38     runisomer      110     240.284
-C 1.8280502 -0.8828746 0.3764301
-H 1.7489620 -1.3507413 1.3074347
-H 2.8124964 -1.0463160 -0.0137144
-C 0.6909588 0.1865498 -1.2659359
-H 0.5059806 0.2282410 -2.2882056
-C 0.8274428 -0.9559186 -0.6185701
-H 0.6269266 -2.0005036 -1.2115888
-C 1.4454822 1.2041035 -0.5990936
-H 1.6172102 2.3514337 -1.0967348
-C 1.9567898 0.6334263 0.5703188
-H 2.3167094 1.2030082 1.3862690
-C -0.7127196 0.1365229 1.3785603
-C -0.8223682 -1.0309704 0.6299076
-C -1.9557616 0.6218951 -0.6211298
-H -0.2606113 0.2929399 2.3333373
-H -0.7757963 -2.0277958 1.2477036
-H -2.6620990 1.1828455 -1.3950400
-C -1.3338881 1.1732255 0.5209382
-H -1.3090848 2.2902546 0.8984086
-C -1.9183010 -0.8295918 -0.3596800
-H -1.8183006 -1.5088021 -1.2182052
-H -2.8721742 -1.0531152 -0.0894144
-22
--388.050871245     xinge                    runpoint      37     runisomer      110     207.827
-C 1.8297590 -0.8816659 0.3726269
-H 1.7390356 -1.3423863 1.3071073
-H 2.8030399 -1.0499848 0.0046759
-C 0.6959721 0.1855799 -1.2547150
-H 0.4993661 0.2064675 -2.3738131
-C 0.8227270 -0.9421909 -0.6185045
-H 0.5874154 -2.0040319 -1.2302274
-C 1.4461557 1.1990963 -0.6062480
-H 1.6387447 2.3772046 -1.1322865
-C 1.9566516 0.6367443 0.5730863
-H 2.3210649 1.1877503 1.3830860
-C -0.7197478 0.1399078 1.3776061
-C -0.8237934 -1.0414871 0.6283267
-C -1.9562255 0.6304319 -0.6223747
-H -0.3122166 0.3062080 2.3874084
-H -0.7650940 -2.0176307 1.2242574
-H -2.6437597 1.1345903 -1.3643858
-C -1.3327411 1.1630794 0.5295178
-H -1.2787812 2.2790568 0.8495069
-C -1.9058629 -0.8369119 -0.3661047
-H -1.8122838 -1.4560992 -1.1555525
-H -2.9321149 -1.0145945 -0.0570262
-22
--388.054259101     xinge                    runpoint      36     runisomer      110     215.581
-C 1.8326564 -0.8781575 0.3708467
-H 1.7250243 -1.3471268 1.3198105
-H 2.8076979 -1.0638197 0.0146556
-C 0.7013205 0.1879737 -1.2483846
-H 0.4892248 0.1871759 -2.4442070
-C 0.8159148 -0.9353163 -0.6193879
-H 0.5555782 -1.9806310 -1.2324363
-C 1.4478288 1.1965641 -0.6134890
-H 1.6523371 2.3681532 -1.1477329
-C 1.9551298 0.6405683 0.5735831
-H 2.3358956 1.1766856 1.3911838
-C -0.7274380 0.1442744 1.3757163
-C -0.8256570 -1.0530633 0.6291286
-C -1.9558794 0.6400529 -0.6222794
-H -0.3649485 0.3183322 2.4345519
-H -0.7524722 -1.9972301 1.1883043
-H -2.6144827 1.0812919 -1.3246373
-C -1.3320362 1.1544081 0.5385673
-H -1.2507802 2.2494921 0.7925256
-C -1.8940990 -0.8431322 -0.3719211
-H -1.8013122 -1.4227876 -1.1248573
-H -2.9950180 -0.9818680 -0.0144502
-22
--388.071808033     xinge                    runpoint      35     runisomer      110     258.573
-C 1.8364776 -0.8727150 0.3715329
-H 1.7078194 -1.3614558 1.3393808
-H 2.8259481 -1.0874391 0.0161258
-C 0.7064887 0.1939140 -1.2485087
-H 0.4789908 0.1713310 -2.4848136
-C 0.8070888 -0.9356720 -0.6208499
-H 0.5328302 -1.9317617 -1.2183573
-C 1.4507612 1.1967963 -0.6206445
-H 1.6574695 2.3245669 -1.1428560
-C 1.9523114 0.6448544 0.5718624
-H 2.3602675 1.1695409 1.4086693
-C -0.7354970 0.1492329 1.3737252
-C -0.8279279 -1.0644906 0.6319305
-C -1.9535297 0.6492613 -0.6195465
-H -0.4201488 0.3275954 2.4664149
-H -0.7375757 -1.9764133 1.1463319
-H -2.5875659 1.0346032 -1.2907913
-C -1.3319034 1.1470659 0.5473947
-H -1.2253559 2.2090325 0.7326140
-C -1.8847724 -0.8464722 -0.3744616
-H -1.7847252 -1.4285021 -1.1505518
-H -3.0420745 -0.9539203 0.0299136
-22
--388.083625544     xinge                    runpoint      34     runisomer      110     285.678
-C 1.8412852 -0.8659476 0.3749631
-H 1.6892270 -1.3803725 1.3576541
-H 2.8512020 -1.1188038 0.0116017
-C 0.7111969 0.2030003 -1.2554210
-H 0.4704688 0.1602273 -2.4905482
-C 0.7964691 -0.9426147 -0.6225469
-H 0.5192326 -1.8636702 -1.1906541
-C 1.4550697 1.1997608 -0.6275384
-H 1.6544644 2.2504822 -1.1189775
-C 1.9485278 0.6497160 0.5684503
-H 2.3908176 1.1633461 1.4289350
-C -0.7437342 0.1543250 1.3722363
-C -0.8306367 -1.0742223 0.6359998
-C -1.9477782 0.6565381 -0.6127072
-H -0.4772853 0.3330672 2.4786242
-H -0.7194127 -1.9694597 1.1073956
-H -2.5798104 1.0067278 -1.2811863
-C -1.3325090 1.1405217 0.5553022
-H -1.2018919 2.1703201 0.6753918
-C -1.8784982 -0.8473645 -0.3741944
-H -1.7659274 -1.4653356 -1.2213477
-H -3.0639014 -0.9314691 0.0700566
-22
--388.071794639     xinge                    runpoint      33     runisomer      110     258.102
-C 1.8472106 -0.8585484 0.3810854
-H 1.6713961 -1.3991583 1.3680623
-H 2.8746182 -1.1546642 0.0047110
-C 0.7153297 0.2143330 -1.2686362
-H 0.4645206 0.1552379 -2.4615130
-C 0.7845372 -0.9542025 -0.6239276
-H 0.5121668 -1.7908625 -1.1567939
-C 1.4606578 1.2047515 -0.6338318
-H 1.6452508 2.1573977 -1.0807064
-C 1.9442257 0.6552491 0.5640459
-H 2.4232227 1.1548062 1.4441711
-C -0.7520215 0.1590445 1.3715996
-C -0.8338168 -1.0809456 0.6406065
-C -1.9382509 0.6611199 -0.6014789
-H -0.5345105 0.3345647 2.4709844
-H -0.6968180 -1.9886156 1.0790569
-H -2.5970604 1.0016179 -1.3022344
-C -1.3340266 1.1341252 0.5617597
-H -1.1789170 2.1478808 0.6255213
-C -1.8752291 -0.8475675 -0.3734578
-H -1.7503286 -1.5099913 -1.3047037
-H -3.0570386 -0.9156230 0.1020258
-22
--388.059617291     xinge                    runpoint      32     runisomer      110     231.087
-C 1.8542284 -0.8511677 0.3895343
-H 1.6563004 -1.4142325 1.3671013
-H 2.8888175 -1.1913832 -0.0012092
-C 0.7189094 0.2267488 -1.2870167
-H 0.4610135 0.1576650 -2.4027017
-C 0.7722086 -0.9670407 -0.6238639
-H 0.5043602 -1.7401691 -1.1321791
-C 1.4670705 1.2096551 -0.6386851
-H 1.6350284 2.0724934 -1.0398511
-C 1.9398316 0.6614160 0.5592624
-H 2.4536381 1.1419912 1.4483044
-C -0.7602756 0.1628744 1.3718806
-C -0.8373499 -1.0845208 0.6454914
-C -1.9262403 0.6631907 -0.5874775
-H -0.5891523 0.3325886 2.4476563
-H -0.6701347 -2.0334165 1.0620811
-H -2.6267041 1.0127324 -1.3405284
-C -1.3365295 1.1277737 0.5665496
-H -1.1552190 2.1499083 0.5855669
-C -1.8747735 -0.8483097 -0.3739004
-H -1.7415039 -1.5460001 -1.3766732
-H -3.0215694 -0.9074810 0.1232698
-22
--388.069362191     xinge                    runpoint      31     runisomer      110     249.578
-C 1.8621046 -0.8443437 0.3997264
-H 1.6453740 -1.4234402 1.3544523
-H 2.8894332 -1.2256107 -0.0037795
-C 0.7221379 0.2391138 -1.3086569
-H 0.4578581 0.1683413 -2.3273674
-C 0.7606238 -0.9773333 -0.6209644
-H 0.4861431 -1.7416488 -1.1353910
-C 1.4734451 1.2106503 -0.6405928
-H 1.6329548 2.0423189 -1.0171163
-C 1.9356934 0.6680263 0.5545265
-H 2.4794627 1.1248059 1.4381812
-C -0.7684483 0.1653130 1.3727906
-C -0.8408854 -1.0860277 0.6508029
-C -1.9135157 0.6631867 -0.5729520
-H -0.6381293 0.3283201 2.4174932
-H -0.6422117 -2.0899834 1.0514124
-H -2.6514187 1.0313737 -1.3772534
-C -1.3398701 1.1223719 0.5697161
-H -1.1313842 2.1722897 0.5565573
-C -1.8768571 -0.8501238 -0.3762050
-H -1.7409286 -1.5656150 -1.4252756
-H -2.9606528 -0.9080874 0.1325010
-22
--388.071516011     xinge                    runpoint      30     runisomer      110     258.354
-C 1.8704831 -0.8384298 0.4109556
-H 1.6392286 -1.4262152 1.3327756
-H 2.8751933 -1.2546995 -0.0017888
-C 0.7255499 0.2505467 -1.3304895
-H 0.4488740 0.1868721 -2.2630332
-C 0.7501189 -0.9838629 -0.6153341
-H 0.4570781 -1.7964276 -1.1671860
-C 1.4791885 1.2056035 -0.6389548
-H 1.6442545 2.0935494 -1.0237296
-C 1.9320721 0.6747240 0.5501228
-H 2.4996666 1.1048808 1.4137332
-C -0.7765147 0.1659247 1.3737057
-C -0.8439713 -1.0868350 0.6566568
-C -1.9014052 0.6614000 -0.5597318
-H -0.6785416 0.3234877 2.3932136
-H -0.6170271 -2.1416446 1.0417785
-H -2.6596996 1.0516011 -1.3995094
-C -1.3436958 1.1193800 0.5714402
-H -1.1097574 2.2029603 0.5391420
-C -1.8809232 -0.8531625 -0.3806005
-H -1.7489029 -1.5659190 -1.4454299
-H -2.8818204 -0.9184598 0.1303901
-22
--388.071881444     xinge                    runpoint      29     runisomer      110     259.726
-C 1.8789364 -0.8335448 0.4224461
-H 1.6374270 -1.4237587 1.3074953
-H 2.8477041 -1.2770012 0.0047338
-C 0.7300521 0.2604397 -1.3486125
-H 0.4230832 0.2116353 -2.2482654
-C 0.7400821 -0.9882037 -0.6087492
-H 0.4274104 -1.8754227 -1.2085955
-C 1.4846644 1.1976672 -0.6355741
-H 1.6623601 2.1911918 -1.0438656
-C 1.9291401 0.6809916 0.5462360
-H 2.5150501 1.0853138 1.3779141
-C -0.7844460 0.1644209 1.3739839
-C -0.8462206 -1.0879400 0.6629265
-C -1.8907294 0.6579978 -0.5490654
-H -0.7084624 0.3197311 2.3870083
-H -0.5979587 -2.1764248 1.0304376
-H -2.6462791 1.0701336 -1.4010835
-C -1.3475834 1.1200513 0.5719938
-H -1.0930558 2.2300079 0.5337418
-C -1.8858399 -0.8573682 -0.3873039
-H -1.7650608 -1.5464856 -1.4357092
-H -2.7996869 -0.9397138 0.1213716
-22
--388.072415555     xinge                    runpoint      28     runisomer      110     260.181
-C 1.8869586 -0.8295548 0.4333877
-H 1.6384502 -1.4189212 1.2861778
-H 2.8113871 -1.2921647 0.0144262
-C 0.7360755 0.2682410 -1.3613446
-H 0.3748370 0.2424125 -2.2969005
-C 0.7299660 -0.9919732 -0.6028115
-H 0.4062370 -1.9515276 -1.2424283
-C 1.4903291 1.1907953 -0.6324715
-H 1.6793353 2.2907051 -1.0595276
-C 1.9269343 0.6862375 0.5429012
-H 2.5284537 1.0702738 1.3364771
-C -0.7921765 0.1607669 1.3735479
-C -0.8473850 -1.0898733 0.6692959
-C -1.8819544 0.6531008 -0.5416760
-H -0.7274238 0.3175228 2.4031273
-H -0.5871212 -2.1881579 1.0169221
-H -2.6101378 1.0854209 -1.3805629
-C -1.3511375 1.1250482 0.5717190
-H -1.0833462 2.2456092 0.5402443
-C -1.8897604 -0.8624502 -0.3967526
-H -1.7883654 -1.5089295 -1.3977596
-H -2.7372653 -0.9733789 0.1155308
-22
--388.065974632     xinge                    runpoint      27     runisomer      110     242.27
-C 1.8939279 -0.8261226 0.4430924
-H 1.6401512 -1.4152346 1.2767195
-H 2.7733315 -1.3014502 0.0245378
-C 0.7426884 0.2734453 -1.3709453
-H 0.3145250 0.2803509 -2.3778604
-C 0.7196126 -0.9959459 -0.5983713
-H 0.3978504 -2.0096295 -1.2599065
-C 1.4963162 1.1871560 -0.6307761
-H 1.6912517 2.3678989 -1.0625226
-C 1.9253521 0.6899096 0.5399947
-H 2.5443486 1.0642418 1.2968365
-C -0.7996368 0.1552239 1.3731113
-C -0.8473694 -1.0927735 0.6753524
-C -1.8752384 0.6467998 -0.5377470
-H -0.7361146 0.3157535 2.4348495
-H -0.5853051 -2.1756062 1.0022357
-H -2.5536617 1.0973856 -1.3405980
-C -1.3540431 1.1343765 0.5709818
-H -1.0817195 2.2464731 0.5579056
-C -1.8909247 -0.8677766 -0.4091349
-H -1.8167529 -1.4581779 -1.3384204
-H -2.7165367 -1.0211686 0.1247524
-22
--388.052147295     xinge                    runpoint      26     runisomer      110     211.75
-C 1.8990857 -0.8228787 0.4512245
-H 1.6408359 -1.4149017 1.2841686
-H 2.7422760 -1.3076373 0.0313100
-C 0.7486109 0.2758699 -1.3801626
-H 0.2569924 0.3244963 -2.4551004
-C 0.7091172 -1.0003449 -0.5957843
-H 0.4033781 -2.0427299 -1.2577504
-C 1.5025470 1.1876256 -0.6310173
-H 1.6967571 2.4125936 -1.0506514
-C 1.9242774 0.6916247 0.5373863
-H 2.5669369 1.0706154 1.2652473
-C -0.8067986 0.1482695 1.3737045
-C -0.8462530 -1.0964062 0.6806307
-C -1.8703352 0.6391087 -0.5367993
-H -0.7357138 0.3125362 2.4698608
-H -0.5919285 -2.1422605 0.9885083
-H -2.4832891 1.1081638 -1.2888713
-C -1.3560964 1.1473934 0.5701257
-H -1.0882158 2.2336556 0.5854482
-C -1.8894101 -0.8723500 -0.4228664
-H -1.8467992 -1.4057426 -1.2751524
-H -2.7381174 -1.0820155 0.1500022
-22
--388.059377562     xinge                    runpoint      25     runisomer      110     229.979
-C 1.9016776 -0.8196673 0.4579194
-H 1.6403551 -1.4170264 1.3080964
-H 2.7258332 -1.3138319 0.0313180
-C 0.7530664 0.2756318 -1.3904101
-H 0.2119431 0.3721109 -2.5084099
-C 0.6986989 -1.0051292 -0.5951477
-H 0.4222620 -2.0482459 -1.2355138
-C 1.5088411 1.1924014 -0.6334213
-H 1.6956181 2.4210515 -1.0242267
-C 1.9237964 0.6913060 0.5351498
-H 2.5972074 1.0900520 1.2435272
-C -0.8136914 0.1404823 1.3761207
-C -0.8443187 -1.1000646 0.6846044
-C -1.8664596 0.6298471 -0.5375599
-H -0.7274946 0.3061855 2.4970833
-H -0.6048103 -2.0973176 0.9791157
-H -2.4106544 1.1237624 -1.2398516
-C -1.3572329 1.1628032 0.5694316
-H -1.1017093 2.2128392 0.6212662
-C -1.8869984 -0.8747685 -0.4339957
-H -1.8745391 -1.3726115 -1.2410541
-H -2.7821743 -1.1498291 0.1793998
-22
--388.084524965     xinge                    runpoint      24     runisomer      110     290.112
-C 1.9012639 -0.8166955 0.4635626
-H 1.6401292 -1.4180218 1.3430421
-H 2.7267546 -1.3212802 0.0235210
-C 0.7557624 0.2730291 -1.4020717
-H 0.1841321 0.4200383 -2.5294362
-C 0.6886615 -1.0100832 -0.5963682
-H 0.4528110 -2.0267766 -1.1946811
-C 1.5149691 1.2012408 -0.6379935
-H 1.6881502 2.3929633 -0.9848331
-C 1.9242828 0.6892297 0.5335799
-H 2.6316461 1.1198954 1.2285137
-C -0.8203745 0.1324437 1.3807086
-C -0.8420247 -1.1025050 0.6866729
-C -1.8624785 0.6186430 -0.5382101
-H -0.7126860 0.2956565 2.5096748
-H -0.6201200 -2.0564282 0.9788686
-H -2.3503056 1.1541379 -1.2127114
-C -1.3575399 1.1787522 0.5690993
-H -1.1199029 2.1943219 0.6638374
-C -1.8852832 -0.8739530 -0.4387780
-H -1.8981911 -1.3779171 -1.2670646
-H -2.8288143 -1.2168494 0.2007233
-22
--388.093629853     xinge                    runpoint      23     runisomer      110     310.525
-C 1.8979229 -0.8144610 0.4684683
-H 1.6421544 -1.4137491 1.3814509
-H 2.7415042 -1.3281872 0.0102381
-C 0.7567111 0.2684818 -1.4149922
-H 0.1753109 0.4652177 -2.5160763
-C 0.6794057 -1.0147020 -0.5990971
-H 0.4920816 -1.9833009 -1.1392578
-C 1.5206742 1.2134203 -0.6444769
-H 1.6752339 2.3320491 -0.9354403
-C 1.9262249 0.6859318 0.5329336
-H 2.6641573 1.1553260 1.2149158
-C -0.8269142 0.1246850 1.3874154
-C -0.8398393 -1.1022977 0.6862829
-C -1.8577833 0.6056126 -0.5375515
-H -0.6923884 0.2806055 2.5053336
-H -0.6336500 -2.0375107 0.9929753
-H -2.3097834 1.2052253 -1.2187130
-C -1.3571820 1.1931960 0.5692562
-H -1.1400841 2.1902362 0.7121480
-C -1.8850785 -0.8710697 -0.4376457
-H -1.9178921 -1.4139130 -1.3409779
-H -2.8660982 -1.2767465 0.2072795
-22
--388.070200660     xinge                    runpoint      22     runisomer      110     255.128
-C 1.8921285 -0.8134821 0.4727432
-H 1.6479997 -1.4013131 1.4164197
-H 2.7627493 -1.3309999 -0.0041057
-C 0.7561258 0.2624994 -1.4286939
-H 0.1851009 0.5048503 -2.4701914
-C 0.6714542 -1.0178553 -0.6025762
-H 0.5354285 -1.9309739 -1.0776919
-C 1.5256464 1.2273547 -0.6522402
-H 1.6588538 2.2506840 -0.8814807
-C 1.9299846 0.6820524 0.5331916
-H 2.6889852 1.1911398 1.1984161
-C -0.8333629 0.1176435 1.3958435
-C -0.8379551 -1.0989017 0.6832141
-C -1.8528525 0.5921981 -0.5360191
-H -0.6674248 0.2613862 2.4860589
-H -0.6438011 -2.0484409 1.0235051
-H -2.2833818 1.2684433 -1.2503342
-C -1.3562542 1.2046332 0.5700241
-H -1.1608550 2.2073453 0.7652784
-C -1.8868470 -0.8685267 -0.4335458
-H -1.9326620 -1.4577621 -1.4256540
-H -2.8880574 -1.3250565 0.1966512
-22
--388.049926369     xinge                    runpoint      21     runisomer      110     206.96
-C 1.8844924 -0.8140537 0.4763524
-H 1.6583250 -1.3797416 1.4430933
-H 2.7829943 -1.3265661 -0.0150672
-C 0.7544313 0.2556089 -1.4423670
-H 0.2104700 0.5368360 -2.3982417
-C 0.6654024 -1.0174230 -0.6055221
-H 0.5768587 -1.8953723 -1.0243376
-C 1.5294469 1.2398612 -0.6601914
-H 1.6430772 2.1791785 -0.8321982
-C 1.9356891 0.6782102 0.5340109
-H 2.7024253 1.2229991 1.1770138
-C -0.8397867 0.1116422 1.4052693
-C -0.8361876 -1.0933203 0.6778030
-C -1.8484926 0.5805302 -0.5348197
-H -0.6380482 0.2390523 2.4580957
-H -0.6528120 -2.0794268 1.0663471
-H -2.2613676 1.3269807 -1.2914222
-C -1.3547073 1.2126777 0.5716257
-H -1.1831116 2.2411337 0.8208566
-C -1.8908300 -0.8680749 -0.4286752
-H -1.9411410 -1.4937022 -1.4953424
-H -2.8921170 -1.3587951 0.1687473
-22
--388.057961730     xinge                    runpoint      20     runisomer      110     222.115
-C 1.8755998 -0.8161388 0.4791902
-H 1.6727739 -1.3499769 1.4591298
-H 2.7966455 -1.3133124 -0.0194714
-C 0.7523975 0.2481959 -1.4546375
-H 0.2437120 0.5612480 -2.3144542
-C 0.6616442 -1.0110882 -0.6066396
-H 0.6120496 -1.9054847 -0.9935357
-C 1.5315506 1.2461843 -0.6670350
-H 1.6336074 2.1665064 -0.7984053
-C 1.9432357 0.6749164 0.5348325
-H 2.7032596 1.2480345 1.1510345
-C -0.8462986 0.1068668 1.4146714
-C -0.8342259 -1.0872483 0.6707344
-C -1.8451723 0.5723418 -0.5348593
-H -0.6035828 0.2152359 2.4313032
-H -0.6639858 -2.1126311 1.1135017
-H -2.2377634 1.3673729 -1.3294021
-C -1.3524578 1.2178039 0.5744084
-H -1.2086989 2.2791638 0.8745347
-C -1.8970591 -0.8706161 -0.4241783
-H -1.9424540 -1.5145407 -1.5383252
-H -2.8779967 -1.3762072 0.1249769
-22
--388.067341311     xinge                    runpoint      19     runisomer      110     247.07
-C 1.8659727 -0.8193700 0.4811026
-H 1.6900385 -1.3146618 1.4648835
-H 2.8005434 -1.2913979 -0.0157819
-C 0.7513280 0.2402051 -1.4633077
-H 0.2699597 0.5831915 -2.2442467
-C 0.6601274 -0.9990437 -0.6058437
-H 0.6410477 -1.9622390 -0.9853013
-C 1.5318591 1.2442100 -0.6722094
-H 1.6318343 2.2321537 -0.7825786
-C 1.9523394 0.6724826 0.5350448
-H 2.6927326 1.2651630 1.1227295
-C -0.8530515 0.1033907 1.4229843
-C -0.8318709 -1.0820462 0.6626887
-C -1.8430171 0.5686404 -0.5365294
-H -0.5625799 0.1916620 2.4160299
-H -0.6792011 -2.1337346 1.1572893
-H -2.2104361 1.3824031 -1.3573121
-C -1.3495299 1.2206706 0.5787124
-H -1.2386195 2.3089361 0.9214256
-C -1.9053161 -0.8764327 -0.4207011
-H -1.9361697 -1.5177631 -1.5505103
-H -2.8479973 -1.3770026 0.0683626
-22
--388.071056071     xinge                    runpoint      18     runisomer      110     255.997
-C 1.8560423 -0.8231228 0.4818733
-H 1.7080462 -1.2777932 1.4634598
-H 2.7939832 -1.2624925 -0.0040827
-C 0.7527166 0.2311311 -1.4660286
-H 0.2711136 0.6125838 -2.2164349
-C 0.6606328 -0.9841756 -0.6040308
-H 0.6649578 -2.0364090 -0.9878109
-C 1.5308907 1.2371809 -0.6759573
-H 1.6326450 2.3346902 -0.7785578
-C 1.9625441 0.6709856 0.5340609
-H 2.6744496 1.2753022 1.0959211
-C -0.8601195 0.1012264 1.4295946
-C -0.8290960 -1.0784669 0.6541992
-C -1.8419653 0.5697806 -0.5398381
-H -0.5142616 0.1694631 2.4171958
-H -0.6986281 -2.1349902 1.1921826
-H -2.1794179 1.3697017 -1.3721500
-C -1.3460847 1.2217469 0.5847428
-H -1.2725625 2.3221755 0.9576615
-C -1.9149688 -0.8852480 -0.4187902
-H -1.9220891 -1.5032018 -1.5316372
-H -2.8088123 -1.3634132 0.0044220
-22
--388.065164675     xinge                    runpoint      17     runisomer      110     242.107
-C 1.8460925 -0.8266275 0.4812404
-H 1.7243326 -1.2440216 1.4602248
-H 2.7788304 -1.2295339 0.0139699
-C 0.7568297 0.2210931 -1.4626299
-H 0.2430935 0.6517848 -2.2357894
-C 0.6629897 -0.9693553 -0.6018593
-H 0.6837031 -2.1001163 -0.9913934
-C 1.5291645 1.2286946 -0.6784615
-H 1.6315765 2.4301745 -0.7814634
-C 1.9732463 0.6703047 0.5313102
-H 2.6539563 1.2813646 1.0755915
-C -0.8673341 0.1003422 1.4346565
-C -0.8260273 -1.0767718 0.6456432
-C -1.8418438 0.5755613 -0.5444961
-H -0.4605198 0.1490592 2.4306256
-H -0.7212784 -2.1140553 1.2148954
-H -2.1460416 1.3307305 -1.3739503
-C -1.3423867 1.2212535 0.5925195
-H -1.3092613 2.3153779 0.9810419
-C -1.9246851 -0.8961194 -0.4190681
-H -1.9001006 -1.4724148 -1.4843742
-H -2.7746978 -1.3419838 -0.0576573
-22
--388.055997298     xinge                    runpoint      16     runisomer      110     217.866
-C 1.8362002 -0.8291048 0.4790445
-H 1.7365951 -1.2175020 1.4610321
-H 2.7596639 -1.1965142 0.0352201
-C 0.7623589 0.2114165 -1.4554260
-H 0.2004044 0.6889877 -2.2789977
-C 0.6670158 -0.9564553 -0.5994862
-H 0.6968408 -2.1380309 -0.9915679
-C 1.5269992 1.2206450 -0.6797462
-H 1.6267821 2.4960902 -0.7889774
-C 1.9837951 0.6702081 0.5262928
-H 2.6373507 1.2873899 1.0668542
-C -0.8742785 0.1006302 1.4388056
-C -0.8229189 -1.0768389 0.6372658
-C -1.8423707 0.5852231 -0.5498732
-H -0.4060084 0.1307369 2.4463995
-H -0.7454505 -2.0728876 1.2242517
-H -2.1129176 1.2712187 -1.3664958
-C -1.3387584 1.2191907 0.6018690
-H -1.3469681 2.2894075 0.9912051
-C -1.9323752 -0.9074074 -0.4220445
-H -1.8700637 -1.4293934 -1.4157670
-H -2.7680607 -1.3237753 -0.1058151
-22
--388.047809362     xinge                    runpoint      15     runisomer      110     200.195
-C 1.8262169 -0.8299145 0.4754498
-H 1.7431887 -1.2006126 1.4692873
-H 2.7433116 -1.1680062 0.0554529
-C 0.7678870 0.2035193 -1.4468133
-H 0.1590768 0.7112882 -2.3221288
-C 0.6724742 -0.9466140 -0.5968050
-H 0.7041087 -2.1438004 -0.9869025
-C 1.5245764 1.2138893 -0.6798341
-H 1.6178492 2.5234588 -0.7999000
-C 1.9937092 0.6705200 0.5187437
-H 2.6287242 1.2963078 1.0729749
-C -0.8804559 0.1018806 1.4426477
-C -0.8201185 -1.0781625 0.6291621
-C -1.8431072 0.5974100 -0.5548344
-H -0.3562089 0.1150826 2.4549285
-H -0.7690007 -2.0177699 1.2215634
-H -2.0842999 1.2025354 -1.3595532
-C -1.3355366 1.2153412 0.6124139
-H -1.3839000 2.2495286 0.9897979
-C -1.9363537 -0.9172904 -0.4272170
-H -1.8314061 -1.3825807 -1.3412483
-H -2.8063509 -1.3172335 -0.1318296
-22
--388.059686368     xinge                    runpoint      14     runisomer      110     230.746
-C 1.8159329 -0.8286892 0.4710163
-H 1.7433337 -1.1933784 1.4838530
-H 2.7366883 -1.1481359 0.0706793
-C 0.7725418 0.1982665 -1.4382848
-H 0.1288843 0.7117789 -2.3514111
-C 0.6790798 -0.9405107 -0.5936494
-H 0.7054709 -2.1161702 -0.9774273
-C 1.5219986 1.2088798 -0.6788328
-H 1.6049760 2.5094422 -0.8134254
-C 2.0028672 0.6712971 0.5088000
-H 2.6279776 1.3076028 1.0934508
-C -0.8854309 0.1038022 1.4465008
-C -0.8179995 -1.0797842 0.6212052
-C -1.8434686 0.6102975 -0.5576861
-H -0.3156542 0.1029406 2.4502126
-H -0.7896201 -1.9600412 1.2115127
-H -2.0658079 1.1409216 -1.3698706
-C -1.3330321 1.2092388 0.6235724
-H -1.4187335 2.2056666 0.9806213
-C -1.9372177 -0.9244552 -0.4320896
-H -1.7820675 -1.3468393 -1.2889244
-H -2.8815089 -1.3190023 -0.1386668
-22
--388.086801429     xinge                    runpoint      13     runisomer      110     295.18
-C 1.8053957 -0.8253857 0.4664897
-H 1.7369864 -1.1940080 1.4997917
-H 2.7430367 -1.1392265 0.0789530
-C 0.7758686 0.1960356 -1.4306115
-H 0.1146412 0.6883657 -2.3605824
-C 0.6865259 -0.9384051 -0.5898818
-H 0.7010717 -2.0578197 -0.9641638
-C 1.5193124 1.2058954 -0.6769524
-H 1.5886872 2.4545371 -0.8289186
-C 2.0114819 0.6728049 0.4970102
-H 2.6312866 1.3173474 1.1239548
-C -0.8888940 0.1060465 1.4503922
-C -0.8168773 -1.0803520 0.6130164
-C -1.8430057 0.6223395 -0.5569685
-H -0.2871494 0.0952040 2.4302982
-H -0.8053062 -1.9155377 1.2024655
-H -2.0614704 1.0991018 -1.4123398
-C -1.3314669 1.2002747 0.6346294
-H -1.4510609 2.1711488 0.9690578
-C -1.9372127 -0.9281353 -0.4335082
-H -1.7185520 -1.3374471 -1.2884370
-H -2.9679338 -1.3199531 -0.1359113
-22
--388.092638582     xinge                    runpoint      12     runisomer      110     307.81
-C 1.7951238 -0.8202488 0.4625040
-H 1.7245987 -1.1999571 1.5110626
-H 2.7595567 -1.1411171 0.0812248
-C 0.7776500 0.1968358 -1.4240740
-H 0.1181804 0.6418234 -2.3477710
-C 0.6945052 -0.9399275 -0.5853789
-H 0.6912085 -1.9770756 -0.9496461
-C 1.5164984 1.2049564 -0.6744821
-H 1.5698493 2.3632832 -0.8460224
-C 2.0198959 0.6753113 0.4841651
-H 2.6336678 1.3205963 1.1582748
-C -0.8906861 0.1082430 1.4541245
-C -0.8169308 -1.0786353 0.6042217
-C -1.8418011 0.6331407 -0.5529848
-H -0.2714114 0.0926198 2.3969402
-H -0.8148807 -1.8988538 1.2031821
-H -2.0695933 1.0761851 -1.4824708
-C -1.3309714 1.1881359 0.6449671
-H -1.4811751 2.1573289 0.9599288
-C -1.9378984 -0.9287757 -0.4312327
-H -1.6431022 -1.3531693 -1.3365114
-H -3.0433280 -1.3141928 -0.1318306
-22
--388.065088651     xinge                    runpoint      11     runisomer      110     242.488
-C 1.7859604 -0.8136883 0.4594469
-H 1.7069474 -1.2087386 1.5128929
-H 2.7791206 -1.1517861 0.0803190
-C 0.7778537 0.2003384 -1.4185179
-H 0.1388671 0.5751469 -2.3147113
-C 0.7027412 -0.9436547 -0.5798777
-H 0.6761800 -1.8924073 -0.9395489
-C 1.5134626 1.2054130 -0.6717129
-H 1.5498617 2.2488649 -0.8653799
-C 2.0283988 0.6789035 0.4710961
-H 2.6311882 1.3136974 1.1904762
-C -0.8908408 0.1100133 1.4573097
-C -0.8181916 -1.0744036 0.5950114
-C -1.8403492 0.6429918 -0.5476250
-H -0.2666277 0.0956406 2.3554780
-H -0.8180205 -1.9132947 1.2155659
-H -2.0843703 1.0632268 -1.5586536
-C -1.3316821 1.1734165 0.6543080
-H -1.5087486 2.1659864 0.9548396
-C -1.9393498 -0.9276834 -0.4277062
-H -1.5674519 -1.3792261 -1.4015783
-H -3.0944994 -1.2997789 -0.1312373
-22
--388.044971718     xinge                    runpoint      10     runisomer      110     195.262
-C 1.7787398 -0.8061612 0.4574796
-H 1.6850041 -1.2183382 1.5029393
-H 2.7940850 -1.1685126 0.0792521
-C 0.7767289 0.2058406 -1.4132508
-H 0.1724553 0.4939419 -2.2683274
-C 0.7110487 -0.9468775 -0.5727836
-H 0.6556430 -1.8350534 -0.9443925
-C 1.5100351 1.2051448 -0.6687121
-H 1.5308194 2.1422797 -0.8909299
-C 2.0371535 0.6834539 0.4585404
-H 2.6218456 1.2952646 1.2161812
-C -0.8896364 0.1109905 1.4593612
-C -0.8205764 -1.0686146 0.5862626
-C -1.8391398 0.6520188 -0.5428156
-H -0.2680480 0.1043323 2.3147571
-H -0.8149085 -1.9487019 1.2323818
-H -2.1004459 1.0534884 -1.6201055
-C -1.3338406 1.1576524 0.6626869
-H -1.5318702 2.1882176 0.9521897
-C -1.9411183 -0.9257586 -0.4250529
-H -1.5036272 -1.4036501 -1.4579656
-H -3.1150494 -1.2769513 -0.1363770
-22
--388.060131523     xinge                    runpoint      9     runisomer      110     228.621
-C 1.7740790 -0.7981041 0.4565765
-H 1.6598124 -1.2274070 1.4816355
-H 2.7988564 -1.1886953 0.0802433
-C 0.7749989 0.2122747 -1.4068219
-H 0.2087273 0.4067126 -2.2241612
-C 0.7193423 -0.9471079 -0.5635454
-H 0.6283415 -1.8320398 -0.9743998
-C 1.5060286 1.2004644 -0.6650549
-H 1.5149145 2.0934809 -0.9327667
-C 2.0461955 0.6886557 0.4470854
-H 2.6056561 1.2662594 1.2331226
-C -0.8875551 0.1108413 1.4595842
-C -0.8239120 -1.0626240 0.5789981
-C -1.8384888 0.6600703 -0.5398198
-H -0.2686188 0.1184265 2.2857245
-H -0.8061247 -1.9904098 1.2436350
-H -2.1144664 1.0443050 -1.6543389
-C -1.3377431 1.1426652 0.6702035
-H -1.5478659 2.2113838 0.9496255
-C -1.9428116 -0.9233317 -0.4243690
-H -1.4590417 -1.4204822 -1.4932088
-H -3.1030352 -1.2470807 -0.1479377
-22
--388.078121933     xinge                    runpoint      8     runisomer      110     273.342
-C 1.7723404 -0.7898917 0.4565690
-H 1.6323256 -1.2354069 1.4521842
-H 2.7906244 -1.2102171 0.0844691
-C 0.7738055 0.2184319 -1.3971292
-H 0.2320115 0.3224351 -2.2063437
-C 0.7273373 -0.9448863 -0.5528131
-H 0.5953002 -1.8742278 -1.0253046
-C 1.5013756 1.1901482 -0.6606348
-H 1.5030255 2.1243856 -0.9976743
-C 2.0554698 0.6940423 0.4371879
-H 2.5845304 1.2298161 1.2414845
-C -0.8850370 0.1092762 1.4575126
-C -0.8279714 -1.0575333 0.5739287
-C -1.8385433 0.6668906 -0.5392721
-H -0.2621557 0.1375158 2.2770346
-H -0.7926093 -2.0266815 1.2420919
-H -2.1247261 1.0354858 -1.6559340
-C -1.3436375 1.1299664 0.6768486
-H -1.5546208 2.2253943 0.9457553
-C -1.9440530 -0.9204097 -0.4261371
-H -1.4374290 -1.4272592 -1.5026084
-H -3.0604139 -1.2124170 -0.1654566
-22
--388.079088662     xinge                    runpoint      7     runisomer      110     276.64
-C 1.7736553 -0.7818235 0.4571894
-H 1.6032756 -1.2426283 1.4201333
-H 2.7692951 -1.2316318 0.0921243
-C 0.7736848 0.2234644 -1.3829406
-H 0.2330507 0.2448489 -2.2308298
-C 0.7344047 -0.9426633 -0.5421697
-H 0.5615927 -1.9300715 -1.0811659
-C 1.4960944 1.1782186 -0.6569504
-H 1.4952864 2.1961215 -1.0733150
-C 2.0648585 0.6989973 0.4291642
-H 2.5620770 1.1909577 1.2442103
-C -0.8821118 0.1061009 1.4533483
-C -0.8325027 -1.0540527 0.5713897
-C -1.8393079 0.6722370 -0.5412944
-H -0.2478666 0.1609915 2.2894141
-H -0.7755095 -2.0503622 1.2243086
-H -2.1307921 1.0282183 -1.6246763
-C -1.3516785 1.1205356 0.6824775
-H -1.5511531 2.2247087 0.9403928
-C -1.9442065 -0.9168159 -0.4305916
-H -1.4401957 -1.4231603 -1.4852781
-H -2.9945939 -1.1763862 -0.1870826
-22
--388.066374445     xinge                    runpoint      6     runisomer      110     246.047
-C 1.7779124 -0.7741269 0.4581442
-H 1.5731556 -1.2498459 1.3921381
-H 2.7374052 -1.2523503 0.1025032
-C 0.7735406 0.2268559 -1.3656278
-H 0.2211287 0.1736637 -2.2854735
-C 0.7399100 -0.9422183 -0.5329058
-H 0.5327413 -1.9759373 -1.1285395
-C 1.4902863 1.1688927 -0.6556812
-H 1.4917706 2.2670516 -1.1428838
-C 2.0741677 0.7028933 0.4230604
-H 2.5430191 1.1558173 1.2467756
-C -0.8783599 0.1012982 1.4479572
-C -0.8372655 -1.0525684 0.5714185
-C -1.8406398 0.6758757 -0.5454706
-H -0.2310294 0.1876102 2.3151258
-H -0.7560226 -2.0581988 1.1898475
-H -2.1336398 1.0249618 -1.5656506
-C -1.3619003 1.1147819 0.6868640
-H -1.5376480 2.2082785 0.9342891
-C -1.9420391 -0.9121792 -0.4379019
-H -1.4668643 -1.4084498 -1.4429636
-H -2.9219080 -1.1442116 -0.2087746
-22
--388.055996559     xinge                    runpoint      5     runisomer      110     219.826
-C 1.7847114 -0.7669814 0.4592601
-H 1.5424715 -1.2574827 1.3737578
-H 2.7000708 -1.2729183 0.1140636
-C 0.7716743 0.2279609 -1.3478262
-H 0.2122786 0.1108453 -2.3449429
-C 0.7434274 -0.9442792 -0.5257393
-H 0.5124985 -2.0004452 -1.1600252
-C 1.4842141 1.1644449 -0.6576062
-H 1.4921759 2.3164448 -1.1965269
-C 2.0831600 0.7052759 0.4186536
-H 2.5317643 1.1300383 1.2552793
-C -0.8732760 0.0950790 1.4423788
-C -0.8420528 -1.0531641 0.5738246
-C -1.8421880 0.6775004 -0.5506700
-H -0.2188705 0.2153303 2.3433313
-H -0.7352388 -2.0504226 1.1406726
-H -2.1364876 1.0302319 -1.4914622
-C -1.3741873 1.1124959 0.6897626
-H -1.5153663 2.1795017 0.9289279
-C -1.9356415 -0.9058678 -0.4481199
-H -1.5143344 -1.3851130 -1.3812949
-H -2.8691465 -1.1228725 -0.2237720
-22
--388.058830541     xinge                    runpoint      4     runisomer      110     229.873
-C 1.7933420 -0.7605617 0.4606216
-H 1.5122765 -1.2646338 1.3673105
-H 2.6644749 -1.2951786 0.1246344
-C 0.7669178 0.2261240 -1.3316097
-H 0.2166054 0.0599143 -2.3906448
-C 0.7447710 -0.9489501 -0.5210010
-H 0.5029242 -1.9995201 -1.1722251
-C 1.4782668 1.1658216 -0.6627588
-H 1.4959033 2.3363654 -1.2298781
-C 2.0916742 0.7060240 0.4156922
-H 2.5304041 1.1167730 1.2727736
-C -0.8665958 0.0878614 1.4373885
-C -0.8467131 -1.0555729 0.5782006
-C -1.8433204 0.6765989 -0.5549327
-H -0.2167913 0.2417015 2.3650387
-H -0.7139115 -2.0312548 1.0810960
-H -2.1458836 1.0517476 -1.4239736
-C -1.3882576 1.1128134 0.6909668
-H -1.4864562 2.1465156 0.9264673
-C -1.9237013 -0.8970534 -0.4606023
-H -1.5749807 -1.3591086 -1.3140154
-H -2.8606218 -1.1178109 -0.2253167
-22
--388.087139619     xinge                    runpoint      3     runisomer      110     300.617
-C 1.8028930 -0.7550804 0.4625488
-H 1.4845576 -1.2688760 1.3714445
-H 2.6380958 -1.3217099 0.1320423
-C 0.7587754 0.2209508 -1.3181608
-H 0.2377264 0.0236525 -2.4132611
-C 0.7439921 -0.9560024 -0.5187734
-H 0.5048035 -1.9731393 -1.1640967
-C 1.4728622 1.1731930 -0.6707750
-H 1.5022504 2.3245533 -1.2413309
-C 2.0997013 0.7053898 0.4141125
-H 2.5377482 1.1157542 1.2967188
-C -0.8583822 0.0801821 1.4333669
-C -0.8511883 -1.0590811 0.5839120
-C -1.8433035 0.6725968 -0.5562527
-H -0.2271925 0.2643703 2.3749116
-H -0.6920464 -2.0099711 1.0178446
-H -2.1699390 1.0985098 -1.3859781
-C -1.4036862 1.1143257 0.6903635
-H -1.4534223 2.1213253 0.9295025
-C -1.9077621 -0.8848310 -0.4729555
-H -1.6350478 -1.3442382 -1.2690357
-H -2.8930708 -1.1273388 -0.2129592
-22
--388.119047585 xinge    runpoint 2  runisomer  110
-C 1.81253 -0.750827 0.465381
-H 1.46199 -1.26718 1.38262
-H 2.62568 -1.35409 0.135217
-C 0.747272 0.212426 -1.30797
-H 0.275317 0.00353817 -2.40959
-C 0.741387 -0.964928 -0.51889
-H 0.5177 -1.92487 -1.13678
-C 1.46835 1.18611 -0.681094
-H 1.51052 2.28205 -1.23098
-C 2.10731 0.703886 0.413981
-H 2.55043 1.12426 1.3204
-C -0.84897 0.0725896 1.43034
-C -0.855552 -1.06258 0.590167
-C -1.84201 0.665675 -0.554475
-H -0.24968 0.28145 2.37138
-H -0.668541 -2.00032 0.958994
-H -2.21044 1.17113 -1.37967
-C -1.41997 1.11559 0.688045
-H -1.41823 2.11497 0.940053
-C -1.89122 -0.868382 -0.481758
-H -1.68116 -1.35917 -1.27987
-H -2.94117 -1.14403 -0.192358
diff --git a/scripts/TrajectoriesPreparation/Subsection/TDD_r2p_1_Subsection/2.90_2.84_bondlength.xyz b/scripts/TrajectoriesPreparation/Subsection/TDD_r2p_1_Subsection/2.90_2.84_bondlength.xyz
deleted file mode 100644
index 772dcdb..0000000
--- a/scripts/TrajectoriesPreparation/Subsection/TDD_r2p_1_Subsection/2.90_2.84_bondlength.xyz
+++ /dev/null
@@ -1,1416 +0,0 @@
-22
--388.090643746     xinge                    runpoint      50     runisomer      10     300.698
-C 2.0588915 -0.7760308 0.4441906
-H 1.5712986 -1.2759249 1.3671929
-H 3.0700846 -1.2534376 0.3564384
-C 0.7555873 0.1110232 -1.3656799
-H 0.0459124 0.2269380 -2.2150400
-C 1.1873283 -1.0343648 -0.7015373
-H 0.7367034 -2.0389090 -1.1052170
-C 1.4668201 1.1958010 -0.5914058
-H 1.5433081 2.1969981 -0.9189317
-C 2.2289229 0.7609935 0.3609121
-H 2.7428587 1.3582748 1.0722361
-C -0.9642756 0.0058061 1.3937636
-C -1.2461028 -1.1032603 0.7291736
-C -1.9378414 0.7369859 -0.5157465
-H -0.4232771 0.2455789 2.5079444
-H -0.7441947 -2.0650488 1.0928672
-H -2.4100191 1.4242625 -1.0988147
-C -1.5034975 1.1571847 0.6957857
-H -1.3930404 2.2947538 0.9354481
-C -2.0221378 -0.8050769 -0.4754710
-H -1.9867091 -1.5786654 -1.4655594
-H -3.0350096 -0.8833192 -0.2188075
-22
--388.088983658     xinge                    runpoint      49     runisomer      10     295.748
-C 2.0551311 -0.7901071 0.4469442
-H 1.5999470 -1.2475138 1.3359390
-H 3.0153083 -1.2412032 0.3484089
-C 0.7470395 0.1167462 -1.3492830
-H 0.0872045 0.2669575 -2.2249730
-C 1.1854881 -1.0336577 -0.6880658
-H 0.6578970 -2.0469438 -1.1473860
-C 1.4579537 1.1918903 -0.5953377
-H 1.5488965 2.2102126 -0.9638245
-C 2.2192713 0.7592139 0.3571888
-H 2.7374886 1.3748650 1.1018333
-C -0.9597553 0.0071883 1.3891762
-C -1.2230934 -1.0912102 0.7327428
-C -1.9385600 0.7443996 -0.5171993
-H -0.4314002 0.2339313 2.4724421
-H -0.7294117 -2.1055449 1.0624996
-H -2.3897908 1.3950809 -1.1387202
-C -1.5025458 1.1544714 0.6988013
-H -1.3753589 2.3506087 0.9255473
-C -2.0145254 -0.8215763 -0.4828971
-H -1.9840842 -1.5322163 -1.5000471
-H -3.0510522 -0.8675128 -0.1773222
-22
--388.091830563     xinge                    runpoint      48     runisomer      10     301.912
-C 2.0513762 -0.8032189 0.4501492
-H 1.6303272 -1.2140088 1.3075570
-H 2.9711742 -1.2350653 0.3383851
-C 0.7402024 0.1219173 -1.3314867
-H 0.1345276 0.3036018 -2.2279491
-C 1.1801545 -1.0343152 -0.6786513
-H 0.5986332 -2.0344518 -1.1722445
-C 1.4480386 1.1893729 -0.6023031
-H 1.5491337 2.2257738 -1.0073004
-C 2.2103285 0.7557478 0.3563411
-H 2.7334328 1.3879018 1.1272295
-C -0.9542203 0.0116846 1.3886908
-C -1.1986397 -1.0831696 0.7365746
-C -1.9384680 0.7498028 -0.5168435
-H -0.4512323 0.2099714 2.4090834
-H -0.7298913 -2.1286192 1.0242457
-H -2.3857655 1.3827803 -1.2040005
-C -1.5009352 1.1541806 0.7011692
-H -1.3613958 2.3742303 0.9145751
-C -2.0072964 -0.8379242 -0.4924112
-H -1.9769356 -1.4659917 -1.5086274
-H -3.0756008 -0.8574206 -0.1347069
-22
--388.093152671     xinge                    runpoint      47     runisomer      10     304.632
-C 2.0470132 -0.8138769 0.4526978
-H 1.6533836 -1.1843046 1.2993029
-H 2.9543716 -1.2422529 0.3242902
-C 0.7352095 0.1264577 -1.3124763
-H 0.1844761 0.3353180 -2.2260035
-C 1.1708073 -1.0364127 -0.6736604
-H 0.5623011 -2.0011673 -1.1776647
-C 1.4375137 1.1889399 -0.6121095
-H 1.5434455 2.2353421 -1.0451210
-C 2.2023724 0.7511356 0.3586710
-H 2.7269558 1.3926783 1.1424631
-C -0.9479061 0.0192710 1.3917710
-C -1.1731886 -1.0798327 0.7397602
-C -1.9380938 0.7535439 -0.5154208
-H -0.4774388 0.1767351 2.3290866
-H -0.7443466 -2.1313351 0.9810010
-H -2.3908996 1.3794041 -1.2842699
-C -1.4987851 1.1567411 0.7026378
-H -1.3515632 2.3627634 0.9029844
-C -2.0012199 -0.8531727 -0.5029682
-H -1.9657717 -1.3865400 -1.4941022
-H -3.0963793 -0.8537059 -0.0961901
-22
--388.092393711     xinge                    runpoint      46     runisomer      10     303.607
-C 2.0421272 -0.8212475 0.4535316
-H 1.6625458 -1.1651733 1.3249378
-H 2.9697034 -1.2646497 0.3053226
-C 0.7320856 0.1303397 -1.2925530
-H 0.2334570 0.3608925 -2.2218948
-C 1.1572997 -1.0398380 -0.6730109
-H 0.5499572 -1.9499911 -1.1635699
-C 1.4269965 1.1908719 -0.6241397
-H 1.5316077 2.2342300 -1.0744787
-C 2.1953306 0.7458289 0.3639357
-H 2.7165128 1.3870690 1.1449434
-C -0.9417392 0.0293367 1.3964448
-C -1.1473166 -1.0810629 0.7415103
-C -1.9381597 0.7562279 -0.5141612
-H -0.4979542 0.1398858 2.2572142
-H -0.7692560 -2.1156621 0.9368316
-H -2.3960396 1.3742728 -1.3635263
-C -1.4961928 1.1621578 0.7030188
-H -1.3458283 2.3181801 0.8918119
-C -1.9967322 -0.8661131 -0.5129376
-H -1.9509057 -1.3041877 -1.4672164
-H -3.1049963 -0.8571398 -0.0662757
-22
--388.091546808     xinge                    runpoint      45     runisomer      10     297.062
-C 2.0373815 -0.8257641 0.4526726
-H 1.6596368 -1.1561365 1.3812199
-H 3.0056717 -1.2967289 0.2833512
-C 0.7307036 0.1335992 -1.2721946
-H 0.2783047 0.3793242 -2.2181362
-C 1.1399151 -1.0442378 -0.6761545
-H 0.5596857 -1.8875624 -1.1323481
-C 1.4171915 1.1950733 -0.6374354
-H 1.5138381 2.2215783 -1.0942995
-C 2.1888595 0.7401484 0.3714445
-H 2.7026355 1.3714451 1.1353974
-C -0.9373427 0.0408579 1.3993530
-C -1.1217114 -1.0858238 0.7412140
-C -1.9391429 0.7581632 -0.5140348
-H -0.4937044 0.1061518 2.2313435
-H -0.7989458 -2.0896353 0.8966358
-H -2.3949349 1.3607893 -1.4286285
-C -1.4932505 1.1698919 0.7021605
-H -1.3434882 2.2485297 0.8828069
-C -1.9939893 -0.8753463 -0.5199911
-H -1.9320660 -1.2324736 -1.4493342
-H -3.0972715 -0.8683846 -0.0481816
-22
--388.075700273     xinge                    runpoint      44     runisomer      10     261.146
-C 2.0333402 -0.8285339 0.4511708
-H 1.6526009 -1.1517960 1.4499807
-H 3.0449246 -1.3301636 0.2616974
-C 0.7307811 0.1363329 -1.2520852
-H 0.3166715 0.3896762 -2.2161059
-C 1.1195566 -1.0487242 -0.6819684
-H 0.5841194 -1.8274513 -1.0906963
-C 1.4087830 1.2011118 -0.6508279
-H 1.4908226 2.2003058 -1.1053331
-C 2.1824208 0.7342265 0.3801862
-H 2.6879100 1.3486781 1.1177931
-C -0.9355624 0.0529932 1.3986729
-C -1.0971454 -1.0922625 0.7384280
-C -1.9412299 0.7593689 -0.5155438
-H -0.4553053 0.0778954 2.2694016
-H -0.8261138 -2.0682862 0.8656219
-H -2.3847002 1.3367045 -1.4716349
-C -1.4901353 1.1785081 0.6998330
-H -1.3424604 2.1721384 0.8791245
-C -1.9929687 -0.8797904 -0.5218493
-H -1.9082336 -1.1824818 -1.4642613
-H -3.0725899 -0.8878608 -0.0436653
-22
--388.073327688     xinge                    runpoint      39     runisomer      10     254.914
-C 2.0261093 -0.8370370 0.4572410
-H 1.7136193 -1.1050210 1.5340812
-H 2.9956857 -1.3644101 0.2251530
-C 0.7369817 0.1470783 -1.1862992
-H 0.3794052 0.3066899 -2.2065341
-C 1.0198258 -1.0369993 -0.7004706
-H 0.5595437 -2.0941363 -1.0343768
-C 1.4022930 1.2316627 -0.6811241
-H 1.3358159 2.2132468 -1.1310749
-C 2.1337777 0.6995835 0.4081858
-H 2.7360788 1.2866374 1.1142342
-C -0.9226157 0.0978585 1.4080056
-C -1.0010822 -1.1092000 0.6894057
-C -1.9624810 0.7467914 -0.5382248
-H -0.2771559 0.0297828 2.4942572
-H -0.8321060 -2.2417708 0.9136228
-H -2.2476458 1.1563157 -1.4017840
-C -1.4790753 1.1855892 0.6591145
-H -1.2771975 2.3077449 1.0313058
-C -1.9862053 -0.8410744 -0.4930647
-H -1.7638115 -1.1447615 -1.6644263
-H -2.9354572 -1.1191932 -0.1457394
-22
--388.081429495     xinge                    runpoint      38     runisomer      10     274.51
-C 2.0253986 -0.8379331 0.4611520
-H 1.7441644 -1.0926524 1.4855992
-H 2.9421633 -1.3443591 0.2309431
-C 0.7362711 0.1497032 -1.1852944
-H 0.3650581 0.2693768 -2.1993319
-C 1.0002649 -1.0380798 -0.6995325
-H 0.5635014 -2.1630888 -1.0314408
-C 1.4087206 1.2359586 -0.6767877
-H 1.3037358 2.2475031 -1.1326000
-C 2.1216461 0.6939542 0.4095227
-H 2.7635405 1.2820892 1.1274498
-C -0.9151200 0.0995477 1.4173138
-C -0.9863716 -1.1120148 0.6760287
-C -1.9661087 0.7374343 -0.5386929
-H -0.2969165 0.0458043 2.4596187
-H -0.8235050 -2.2549444 0.9483510
-H -2.2367633 1.1563199 -1.4095586
-C -1.4761492 1.1878523 0.6488349
-H -1.2700729 2.3424740 1.0602306
-C -1.9780628 -0.8249528 -0.4906243
-H -1.7446175 -1.1496407 -1.6337244
-H -2.9587617 -1.1937580 -0.1667013
-22
--388.093584917     xinge                    runpoint      34     runisomer      10     302.927
-C 2.0032038 -0.8213699 0.4593498
-H 1.7896098 -1.1346280 1.4490735
-H 2.9216995 -1.3351350 0.1959900
-C 0.7239151 0.1588426 -1.2230602
-H 0.2301196 0.1327177 -2.1847252
-C 0.9237042 -1.0827132 -0.6763032
-H 0.7090132 -2.1024743 -0.9725452
-C 1.4462490 1.2571133 -0.6402535
-H 1.2250350 2.2767333 -1.0300475
-C 2.0843657 0.6887305 0.4162117
-H 2.7882306 1.1925602 1.0916910
-C -0.8836774 0.0819278 1.4461166
-C -0.9398341 -1.1207408 0.6302439
-C -1.9787846 0.6873280 -0.5272876
-H -0.4296441 0.1840303 2.2856373
-H -0.8036388 -2.0783864 1.0679329
-H -2.2616833 1.2694010 -1.5261861
-C -1.4536491 1.2163767 0.6228289
-H -1.3172662 2.2027052 1.0236445
-C -1.9424238 -0.7615266 -0.4874655
-H -1.6824652 -1.1843699 -1.3578440
-H -2.9672561 -1.4272041 -0.2853408
-22
--388.076636879     xinge                    runpoint      33     runisomer      10     266.136
-C 1.9932733 -0.8131084 0.4530296
-H 1.7775708 -1.1699684 1.4963019
-H 2.9608517 -1.3465613 0.1714930
-C 0.7196097 0.1587639 -1.2399968
-H 0.1841394 0.1140749 -2.1876974
-C 0.9069170 -1.0973412 -0.6651709
-H 0.7569033 -2.0394599 -0.9592594
-C 1.4550522 1.2619633 -0.6296413
-H 1.2236791 2.2580264 -0.9789035
-C 2.0787768 0.6905162 0.4191857
-H 2.7760779 1.1616337 1.0692594
-C -0.8814555 0.0732074 1.4399577
-C -0.9312805 -1.1176819 0.6223817
-C -1.9828956 0.6777876 -0.5265060
-H -0.4117516 0.2351375 2.3447533
-H -0.7996225 -2.0224950 1.0933996
-H -2.2661961 1.2841996 -1.5129268
-C -1.4456693 1.2226690 0.6203092
-H -1.3409882 2.1420395 0.9871631
-C -1.9362833 -0.7496564 -0.4827596
-H -1.6506448 -1.2152289 -1.3321509
-H -2.9246186 -1.4430420 -0.3199125
-22
--388.079285608     xinge                    runpoint      32     runisomer      10     268.313
-C 1.9830137 -0.8055555 0.4463484
-H 1.7650022 -1.2041498 1.5354576
-H 2.9924102 -1.3502053 0.1481743
-C 0.7152407 0.1569947 -1.2586345
-H 0.1383291 0.1049121 -2.1909793
-C 0.8921368 -1.1074520 -0.6512803
-H 0.7961659 -2.0088096 -0.9619460
-C 1.4624373 1.2651281 -0.6194392
-H 1.2286322 2.2427064 -0.9239567
-C 2.0741738 0.6923169 0.4223969
-H 2.7671128 1.1371036 1.0536285
-C -0.8806001 0.0642608 1.4301520
-C -0.9239525 -1.1104603 0.6158102
-C -1.9872898 0.6713630 -0.5269640
-H -0.3845610 0.2868318 2.4224688
-H -0.7936858 -1.9897507 1.1241283
-H -2.2682034 1.2858546 -1.4761781
-C -1.4375231 1.2237336 0.6177145
-H -1.3627435 2.1206236 0.9586024
-C -1.9314500 -0.7408011 -0.4759108
-H -1.6076763 -1.2569318 -1.3397082
-H -2.8680165 -1.4385786 -0.3519548
-22
--388.080410683     xinge                    runpoint      31     runisomer      10     268.999
-C 1.9729337 -0.7995857 0.4400987
-H 1.7551796 -1.2320594 1.5552229
-H 3.0080353 -1.3424852 0.1288336
-C 0.7109423 0.1534379 -1.2783737
-H 0.0955831 0.1057026 -2.1927528
-C 0.8795067 -1.1105119 -0.6343563
-H 0.8245613 -2.0344537 -0.9888641
-C 1.4680569 1.2657019 -0.6099719
-H 1.2377028 2.2413169 -0.8695823
-C 2.0701311 0.6934616 0.4255938
-H 2.7679275 1.1239451 1.0516378
-C -0.8798171 0.0564144 1.4194686
-C -0.9176697 -1.0993134 0.6105271
-C -1.9917125 0.6684422 -0.5282386
-H -0.3627633 0.3313229 2.4885086
-H -0.7861462 -1.9831621 1.1603412
-H -2.2691993 1.2756207 -1.4210010
-C -1.4294852 1.2177921 0.6142963
-H -1.3810995 2.1572477 0.9455243
-C -1.9270547 -0.7361704 -0.4686347
-H -1.5590674 -1.2985696 -1.3646388
-H -2.8046546 -1.4165507 -0.3789479
-22
--388.065216652     xinge                    runpoint      30     runisomer      10     234.166
-C 1.9633679 -0.7956552 0.4347245
-H 1.7497239 -1.2506747 1.5505583
-H 3.0038006 -1.3224184 0.1148570
-C 0.7068398 0.1482262 -1.2986261
-H 0.0582251 0.1161667 -2.1918501
-C 0.8686860 -1.1078910 -0.6154167
-H 0.8450971 -2.0972175 -1.0332348
-C 1.4716095 1.2632844 -0.6016312
-H 1.2493553 2.2595565 -0.8184131
-C 2.0666122 0.6935850 0.4288988
-H 2.7800121 1.1234539 1.0651514
-C -0.8784777 0.0507747 1.4095174
-C -0.9121005 -1.0856170 0.6069471
-C -1.9958042 0.6687706 -0.5295481
-H -0.3528985 0.3633322 2.5278567
-H -0.7788210 -1.9940121 1.1959216
-H -2.2724147 1.2589155 -1.3579329
-C -1.4215352 1.2065831 0.6105881
-H -1.3977083 2.2313124 0.9411049
-C -1.9218519 -0.7362914 -0.4625243
-H -1.5111040 -1.3299170 -1.3920072
-H -2.7461846 -1.3842494 -0.3986325
-22
--388.057891314     xinge                    runpoint      29     runisomer      10     217.175
-C 1.9545218 -0.7938984 0.4304620
-H 1.7490911 -1.2587162 1.5208389
-H 2.9793104 -1.2909941 0.1064210
-C 0.7030865 0.1416397 -1.3187848
-H 0.0276751 0.1353915 -2.1880831
-C 0.8593466 -1.1024607 -0.5961879
-H 0.8598624 -2.1623280 -1.0801554
-C 1.4727545 1.2583338 -0.5949118
-H 1.2638171 2.2936968 -0.7707515
-C 2.0640718 0.6926882 0.4328848
-H 2.7982760 1.1326702 1.0898596
-C -0.8763029 0.0481754 1.4012390
-C -0.9069003 -1.0711276 0.6055630
-C -1.9990288 0.6713484 -0.5296273
-H -0.3570097 0.3800071 2.5346485
-H -0.7737256 -2.0099825 1.2226509
-H -2.2833981 1.2463368 -1.3036925
-C -1.4137084 1.1931976 0.6074379
-H -1.4134055 2.3083071 0.9351797
-C -1.9143221 -0.7405798 -0.4586353
-H -1.4686103 -1.3451919 -1.4126477
-H -2.7092696 -1.3543394 -0.4092923
-22
--388.069929824     xinge                    runpoint      28     runisomer      10     244.929
-C 1.9464432 -0.7941482 0.4273758
-H 1.7527909 -1.2566429 1.4693853
-H 2.9377917 -1.2510691 0.1024163
-C 0.6998798 0.1340263 -1.3382149
-H 0.0043019 0.1620308 -2.1822778
-C 0.8512502 -1.0961136 -0.5781075
-H 0.8691665 -2.2077341 -1.1182451
-C 1.4711967 1.2519193 -0.5902438
-H 1.2823306 2.3328989 -0.7260597
-C 2.0631157 0.6909839 0.4382504
-H 2.8146329 1.1466404 1.1184831
-C -0.8731502 0.0491999 1.3952592
-C -0.9018133 -1.0573792 0.6066264
-C -2.0007700 0.6747867 -0.5271249
-H -0.3750447 0.3800736 2.5076348
-H -0.7721107 -2.0214625 1.2344377
-H -2.3087764 1.2503171 -1.2758706
-C -1.4061699 1.1799067 0.6052671
-H -1.4275524 2.3650184 0.9225465
-C -1.9031388 -0.7479001 -0.4575891
-H -1.4349686 -1.3422925 -1.4217692
-H -2.7095312 -1.3396761 -0.4101490
-22
--388.082273767     xinge                    runpoint      27     runisomer      10     274.767
-C 1.9389192 -0.7958537 0.4252871
-H 1.7592921 -1.2473058 1.4045793
-H 2.8871725 -1.2076515 0.1000047
-C 0.6974556 0.1257586 -1.3562736
-H -0.0125000 0.1945011 -2.1760159
-C 0.8441521 -1.0897356 -0.5621816
-H 0.8728306 -2.2240011 -1.1411975
-C 1.4668435 1.2451191 -0.5877941
-H 1.3056348 2.3655130 -0.6845102
-C 2.0641122 0.6887420 0.4454445
-H 2.8221967 1.1608339 1.1444666
-C -0.8689674 0.0541670 1.3919174
-C -0.8966971 -1.0454869 0.6101005
-C -2.0007763 0.6783090 -0.5217811
-H -0.4054385 0.3635893 2.4491320
-H -0.7743043 -2.0230305 1.2284882
-H -2.3510339 1.2745378 -1.2790912
-C -1.3991268 1.1680721 0.6041509
-H -1.4390710 2.3903085 0.9021086
-C -1.8882800 -0.7577198 -0.4596805
-H -1.4124702 -1.3214763 -1.4173162
-H -2.7477634 -1.3421323 -0.4016516
-22
--388.081469779     xinge                    runpoint      26     runisomer      10     273.779
-C 1.9313970 -0.7979745 0.4236152
-H 1.7657860 -1.2370883 1.3418181
-H 2.8409417 -1.1679162 0.0941843
-C 0.6960574 0.1172324 -1.3723679
-H -0.0239194 0.2311227 -2.1711075
-C 0.8377893 -1.0836921 -0.5491117
-H 0.8706697 -2.2085278 -1.1459517
-C 1.4598741 1.2386391 -0.5874041
-H 1.3333021 2.3832246 -0.6472879
-C 2.0670325 0.6862239 0.4545112
-H 2.8170768 1.1721911 1.1636481
-C -0.8638866 0.0630194 1.3910035
-C -0.8915068 -1.0361123 0.6157380
-C -1.9994830 0.6821777 -0.5148387
-H -0.4441650 0.3326487 2.3673494
-H -0.7798499 -2.0131096 1.2050401
-H -2.4048092 1.3092953 -1.3003630
-C -1.3927701 1.1585460 0.6040164
-H -1.4469437 2.3802513 0.8748349
-C -1.8712483 -0.7702677 -0.4648830
-H -1.4022167 -1.2849681 -1.3997117
-H -2.8072658 -1.3517891 -0.3854444
-22
--388.077426048     xinge                    runpoint      25     runisomer      10     266.323
-C 1.9231772 -0.7991220 0.4213670
-H 1.7686044 -1.2358457 1.3024277
-H 2.8151399 -1.1394875 0.0787067
-C 0.6958720 0.1088645 -1.3860214
-H -0.0310732 0.2701403 -2.1689190
-C 0.8318960 -1.0780907 -0.5393707
-H 0.8625645 -2.1625005 -1.1314721
-C 1.4507018 1.2327311 -0.5886445
-H 1.3638939 2.3821018 -0.6162154
-C 2.0714672 0.6836512 0.4650895
-H 2.7985143 1.1793027 1.1745293
-C -0.8584821 0.0751401 1.3911361
-C -0.8862898 -1.0294095 0.6231049
-C -1.9976571 0.6868772 -0.5079357
-H -0.4820318 0.2931780 2.2830315
-H -0.7876165 -1.9939026 1.1671510
-H -2.4610159 1.3411574 -1.3221642
-C -1.3872575 1.1518666 0.6047218
-H -1.4503306 2.3355854 0.8428214
-C -1.8539676 -0.7855463 -0.4727305
-H -1.4033571 -1.2375337 -1.3731425
-H -2.8676002 -1.3579770 -0.3640182
-22
--388.084477724     xinge                    runpoint      24     runisomer      10     278.311
-C 1.9140376 -0.7983240 0.4177671
-H 1.7655325 -1.2518061 1.3022613
-H 2.8184578 -1.1264140 0.0499216
-C 0.6969797 0.1011153 -1.3969279
-H -0.0343980 0.3096200 -2.1698350
-C 0.8262250 -1.0727992 -0.5331839
-H 0.8484708 -2.0907895 -1.0987861
-C 1.4398992 1.2272479 -0.5909253
-H 1.3953545 2.3624507 -0.5933286
-C 2.0767002 0.6811530 0.4764910
-H 2.7686559 1.1824696 1.1782784
-C -0.8540109 0.0892976 1.3891561
-C -0.8811855 -1.0249823 0.6315489
-C -1.9959574 0.6924676 -0.5022535
-H -0.5020574 0.2557672 2.2364404
-H -0.7958530 -1.9719266 1.1207339
-H -2.5118371 1.3608954 -1.3322740
-C -1.3827082 1.1481819 0.6060622
-H -1.4486823 2.2622248 0.8092207
-C -1.8381160 -0.8027796 -0.4821121
-H -1.4116843 -1.1873520 -1.3480947
-H -2.9139586 -1.3549879 -0.3402118
-22
--388.047029453     xinge                    runpoint      7     runisomer      10     187.812
-C 1.9216792 -0.8496155 0.4513773
-H 1.8304755 -1.4762790 1.4601697
-H 2.8001766 -1.3782200 -0.1800437
-C 0.7690961 0.2049185 -1.3402200
-H 0.3973175 0.2381408 -2.3486892
-C 0.7392673 -0.9744724 -0.6003496
-H 0.3528054 -2.0408749 -0.9261563
-C 1.3858382 1.1427566 -0.5811412
-H 1.2955639 2.0519908 -1.1594767
-C 1.9655350 0.6496553 0.5087879
-H 2.4366387 1.2572770 1.3237395
-C -0.7246324 0.1517099 1.3907680
-C -0.8382417 -1.0432540 0.6416346
-C -1.9812527 0.6218877 -0.5313836
-H -0.2401056 0.4058267 2.5758281
-H -0.5192238 -2.0094971 1.1860843
-H -2.6585386 1.0836718 -1.1078392
-C -1.4214124 1.2646090 0.6064089
-H -1.3723566 2.3965803 1.0202544
-C -1.8129006 -0.8352352 -0.5468520
-H -1.6754799 -1.5224482 -1.5458907
-H -2.6825322 -1.3569651 -0.2863631
-22
--388.070968674     xinge                    runpoint      6     runisomer      10     246.925
-C 1.9214435 -0.8605527 0.4520054
-H 1.8310225 -1.4419505 1.4258628
-H 2.7910264 -1.3603041 -0.1524100
-C 0.7646234 0.2024282 -1.3404170
-H 0.4332493 0.2360196 -2.3517499
-C 0.7420510 -0.9792666 -0.5985427
-H 0.3416544 -2.0973008 -0.9787817
-C 1.3935615 1.1553351 -0.5858461
-H 1.2923343 2.1026700 -1.1547606
-C 1.9558552 0.6467191 0.5136081
-H 2.4417364 1.2623631 1.3307795
-C -0.7200505 0.1499397 1.3875530
-C -0.8328755 -1.0387687 0.6406924
-C -1.9777654 0.6183353 -0.5284677
-H -0.2502994 0.4048469 2.5132124
-H -0.5162148 -1.9946287 1.1919866
-H -2.6613381 1.0803655 -1.1549304
-C -1.4228089 1.2601560 0.6083790
-H -1.3989057 2.4404139 1.0221511
-C -1.8229375 -0.8309204 -0.5383288
-H -1.6597961 -1.5274091 -1.5239022
-H -2.6573534 -1.3421000 -0.2939926
-22
--388.090071434     xinge                    runpoint      5     runisomer      10     293.239
-C 1.9209282 -0.8725340 0.4518123
-H 1.8309265 -1.3994994 1.3808061
-H 2.7731864 -1.3313663 -0.1140696
-C 0.7594304 0.1971850 -1.3410318
-H 0.4645603 0.2390565 -2.3598754
-C 0.7448165 -0.9875391 -0.5965990
-H 0.3489586 -2.1236265 -1.0266601
-C 1.4011971 1.1700426 -0.5926486
-H 1.2967755 2.1571860 -1.1335731
-C 1.9475986 0.6443679 0.5207522
-H 2.4428018 1.2582806 1.3275429
-C -0.7158911 0.1505295 1.3855127
-C -0.8263502 -1.0345377 0.6406352
-C -1.9732055 0.6165233 -0.5238210
-H -0.2727729 0.3921355 2.4181335
-H -0.5232154 -1.9691156 1.1851789
-H -2.6741694 1.0873889 -1.2164966
-C -1.4237363 1.2549696 0.6111559
-H -1.4290998 2.4506187 1.0082449
-C -1.8306058 -0.8281239 -0.5302970
-H -1.6389097 -1.5100373 -1.4857624
-H -2.6686826 -1.3389594 -0.2866416
-22
--388.089528517     xinge                    runpoint      4     runisomer      10     297.22
-C 1.9197118 -0.8841287 0.4499655
-H 1.8279569 -1.3596544 1.3418222
-H 2.7546043 -1.2963988 -0.0711829
-C 0.7539570 0.1898571 -1.3417647
-H 0.4901427 0.2461782 -2.3743002
-C 0.7473993 -0.9992229 -0.5948063
-H 0.3747961 -2.1175212 -1.0665355
-C 1.4085747 1.1864622 -0.6013308
-H 1.3087492 2.2079781 -1.0951012
-C 1.9405683 0.6427367 0.5296411
-H 2.4399705 1.2453778 1.3154724
-C -0.7125728 0.1534127 1.3836316
-C -0.8188898 -1.0303171 0.6411078
-C -1.9687828 0.6172064 -0.5187166
-H -0.3012671 0.3704913 2.3059414
-H -0.5384219 -1.9383806 1.1684614
-H -2.6833126 1.0961075 -1.2782249
-C -1.4243508 1.2493449 0.6146201
-H -1.4612529 2.4257331 0.9794081
-C -1.8357610 -0.8269430 -0.5225203
-H -1.6138886 -1.4723528 -1.4352594
-H -2.7152605 -1.3469473 -0.2646412
-22
--388.099303725     xinge                    runpoint      3     runisomer      10     322.711
-C 1.9170542 -0.8936088 0.4455182
-H 1.8193097 -1.3347590 1.3301165
-H 2.7477642 -1.2624616 -0.0324513
-C 0.7485676 0.1811911 -1.3425654
-H 0.5098356 0.2558975 -2.3930840
-C 0.7497535 -1.0139390 -0.5934034
-H 0.4176856 -2.0802646 -1.0962445
-C 1.4156141 1.2038843 -0.6113434
-H 1.3275078 2.2502284 -1.0409863
-C 1.9343398 0.6418016 0.5393185
-H 2.4352829 1.2262834 1.2989467
-C -0.7112311 0.1580109 1.3792385
-C -0.8108740 -1.0255257 0.6415627
-C -1.9652804 0.6206952 -0.5141509
-H -0.3205547 0.3477175 2.2116479
-H -0.5585975 -1.9115494 1.1471817
-H -2.6797785 1.1009393 -1.3289734
-C -1.4248246 1.2433314 0.6185504
-H -1.4936111 2.3686308 0.9381248
-C -1.8395505 -0.8277412 -0.5141172
-H -1.5854708 -1.4198650 -1.3798797
-H -2.7808254 -1.3574315 -0.2331277
-22
--388.117494311 xinge    runpoint 2  runisomer  10
-C 1.9121 -0.899874 0.438419
-H 1.80352 -1.33048 1.35586
-H 2.76533 -1.2361 -0.00570759
-C 0.743557 0.17196 -1.34357
-H 0.524015 0.266411 -2.41206
-C 0.751975 -1.03097 -0.592551
-H 0.474593 -2.01719 -1.11515
-C 1.42229 1.22139 -0.621913
-H 1.35179 2.28211 -0.974837
-C 1.92833 0.641376 0.548586
-H 2.43249 1.20553 1.28468
-C -0.713667 0.163386 1.3684
-C -0.802756 -1.01946 0.64133
-C -1.96304 0.626826 -0.51073
-H -0.307021 0.335313 2.1857
-H -0.579912 -1.89951 1.12815
-H -2.65961 1.09958 -1.36211
-C -1.42532 1.23655 0.622578
-H -1.52464 2.2887 0.889021
-C -1.84341 -0.830342 -0.503731
-H -1.55315 -1.36265 -1.33251
-H -2.8471 -1.36206 -0.19846
-22
--388.171242 xinge    runpoint 1  runisomer  10
-C 1.9045781 -0.9031742 0.4299927
-H 1.7822316 -1.3414198 1.4068568
-H 2.8100437 -1.2191907 0.0077908
-C 0.7391671 0.1629116 -1.3449776
-H 0.5331546 0.2757786 -2.4267452
-C 0.7543523 -1.0489827 -0.5921664
-H 0.5403197 -1.9407768 -1.1261825
-C 1.4286171 1.2379427 -0.6321695
-H 1.3799418 2.3048138 -0.9015448
-C 1.9219322 0.6411885 0.5562378
-H 2.4359087 1.1881185 1.2797798
-C -0.7199989 0.1694673 1.3510398
-C -0.7949104 -1.0118404 0.6398310
-C -1.9621084 0.6350744 -0.5087555
-H -0.2563141 0.3346216 2.2347599
-H -0.5997387 -1.9092580 1.1164374
-H -2.6224983 1.0920577 -1.3748016
-C -1.4259170 1.2278318 0.6260845
-H -1.5538874 2.2064871 0.8396904
-C -1.8485151 -0.8339354 -0.4899184
-H -1.5148674 -1.3130543 -1.3091428
-H -2.9008704 -1.3565295 -0.1659481
-22
--388.171242 xinge    runpoint 1  runisomer  10
-C 1.9045781 -0.9031742 0.4299927
-H 1.7822316 -1.3414198 1.4068568
-H 2.8100437 -1.2191907 0.0077908
-C 0.7391671 0.1629116 -1.3449776
-H 0.5331546 0.2757786 -2.4267452
-C 0.7543523 -1.0489827 -0.5921664
-H 0.5403197 -1.9407768 -1.1261825
-C 1.4286171 1.2379427 -0.6321695
-H 1.3799418 2.3048138 -0.9015448
-C 1.9219322 0.6411885 0.5562378
-H 2.4359087 1.1881185 1.2797798
-C -0.7199989 0.1694673 1.3510398
-C -0.7949104 -1.0118404 0.6398310
-C -1.9621084 0.6350744 -0.5087555
-H -0.2563141 0.3346216 2.2347599
-H -0.5997387 -1.9092580 1.1164374
-H -2.6224983 1.0920577 -1.3748016
-C -1.4259170 1.2278318 0.6260845
-H -1.5538874 2.2064871 0.8396904
-C -1.8485151 -0.8339354 -0.4899184
-H -1.5148674 -1.3130543 -1.3091428
-H -2.9008704 -1.3565295 -0.1659481
-22
--388.117494311 xinge    runpoint 2  runisomer  10
-C 1.8953 -0.904527 0.421791
-H 1.7589 -1.35818 1.46127
-H 2.87045 -1.20853 0.0138867
-C 0.7356 0.154722 -1.34689
-H 0.537607 0.28219 -2.43394
-C 0.757379 -1.06573 -0.591578
-H 0.607321 -1.87471 -1.13956
-C 1.4346 1.25247 -0.641273
-H 1.41019 2.32188 -0.826368
-C 1.91474 0.641072 0.561423
-H 2.44802 1.17685 1.28824
-C -0.7279 0.177039 1.33182
-C -0.787498 -1.00337 0.636852
-C -1.96231 0.644658 -0.508268
-H -0.192315 0.336716 2.3111
-H -0.61788 -1.93807 1.11224
-H -2.57104 1.08032 -1.3678
-C -1.42655 1.21516 0.62826
-H -1.58332 2.15464 0.799785
-C -1.85549 -0.83786 -0.472128
-H -1.47031 -1.27775 -1.31775
-H -2.93419 -1.3398 -0.139307
-22
--388.106445454     xinge                    runpoint      3     runisomer      10     339.247
-C 1.8855915 -0.9048316 0.4148574
-H 1.7366043 -1.3737368 1.5021072
-H 2.9297082 -1.1998531 0.0196785
-C 0.7330204 0.1479579 -1.3492920
-H 0.5375505 0.2842233 -2.4324948
-C 0.7614808 -1.0784702 -0.5895203
-H 0.6687349 -1.8488581 -1.1725029
-C 1.4402605 1.2640768 -0.6485302
-H 1.4408453 2.3374510 -0.7539387
-C 1.9067706 0.6411063 0.5639073
-H 2.4672415 1.1704784 1.3083165
-C -0.7352512 0.1864249 1.3146430
-C -0.7805087 -0.9954642 0.6325510
-C -1.9632513 0.6545711 -0.5089796
-H -0.1357927 0.3363458 2.3768343
-H -0.6355287 -1.9748802 1.1118054
-H -2.5109624 1.0684292 -1.3464148
-C -1.4271174 1.1974187 0.6285944
-H -1.6156355 2.1576102 0.7755197
-C -1.8641562 -0.8421100 -0.4514198
-H -1.4256106 -1.2536786 -1.3493405
-H -2.9432753 -1.3128427 -0.1206336
-22
--388.087872511     xinge                    runpoint      4     runisomer      10     292.646
-C 1.8765892 -0.9045813 0.4098271
-H 1.7173468 -1.3842034 1.5200475
-H 2.9744003 -1.1904083 0.0296362
-C 0.7315546 0.1430574 -1.3520000
-H 0.5329793 0.2810647 -2.4235404
-C 0.7665372 -1.0862524 -0.5855926
-H 0.7236853 -1.8726673 -1.2318882
-C 1.4455706 1.2722149 -0.6534609
-H 1.4704576 2.3538652 -0.6877412
-C 1.8983866 0.6415411 0.5639891
-H 2.4885564 1.1648788 1.3336951
-C -0.7407574 0.1972918 1.3015767
-C -0.7738948 -0.9895704 0.6272141
-C -1.9642461 0.6635817 -0.5101457
-H -0.0969102 0.3326347 2.4151987
-H -0.6535487 -2.0072860 1.1109058
-H -2.4515737 1.0631365 -1.3222345
-C -1.4280285 1.1768236 0.6272227
-H -1.6481346 2.2029982 0.7655707
-C -1.8737419 -0.8468437 -0.4296850
-H -1.3907102 -1.2346138 -1.3866518
-H -2.9280120 -1.2780637 -0.1104508
-22
--388.073059263     xinge                    runpoint      5     runisomer      10     251.797
-C 1.8690804 -0.9039547 0.4071077
-H 1.7022637 -1.3878749 1.5114480
-H 2.9966829 -1.1790685 0.0454791
-C 0.7313015 0.1402899 -1.3547111
-H 0.5236692 0.2726472 -2.4102298
-C 0.7721028 -1.0907640 -0.5813046
-H 0.7744567 -1.9250002 -1.3018617
-C 1.4505167 1.2768084 -0.6557863
-H 1.4977734 2.3702232 -0.6303546
-C 1.8900913 0.6425907 0.5621981
-H 2.5060825 1.1558704 1.3570913
-C -0.7435621 0.2088680 1.2937022
-C -0.7676381 -0.9866590 0.6210936
-C -1.9644815 0.6703719 -0.5106302
-H -0.0798851 0.3264451 2.4203471
-H -0.6718727 -2.0263393 1.1069010
-H -2.4040013 1.0730597 -1.3119570
-C -1.4300876 1.1572828 0.6245066
-H -1.6740288 2.2592557 0.7658186
-C -1.8833060 -0.8519034 -0.4086622
-H -1.3736568 -1.2168038 -1.4155715
-H -2.8928403 -1.2395044 -0.1075564
-22
--388.053475077     xinge                    runpoint      6     runisomer      10     203.269
-C 1.8635179 -0.9029567 0.4068896
-H 1.6917738 -1.3845832 1.4769058
-H 2.9933972 -1.1657545 0.0671021
-C 0.7323347 0.1397317 -1.3570361
-H 0.5092242 0.2596127 -2.3970676
-C 0.7778883 -1.0939856 -0.5784941
-H 0.8211838 -1.9810372 -1.3623207
-C 1.4550726 1.2781299 -0.6553866
-H 1.5216243 2.3832407 -0.5839655
-C 1.8823125 0.6443023 0.5590607
-H 2.5152276 1.1409690 1.3728759
-C -0.7430497 0.2201906 1.2915507
-C -0.7617570 -0.9870965 0.6143843
-C -1.9635440 0.6739938 -0.5097365
-H -0.0861658 0.3191343 2.3911923
-H -0.6897049 -2.0277450 1.0990174
-H -2.3748350 1.1038635 -1.3273540
-C -1.4339219 1.1418949 0.6207659
-H -1.6882281 2.3030721 0.7730936
-C -1.8916574 -0.8567489 -0.3897296
-H -1.3787938 -1.1992925 -1.4280040
-H -2.8488722 -1.2033929 -0.1085387
-22
--388.041257178     xinge                    runpoint      7     runisomer      10     172.637
-C 1.8600508 -0.9014476 0.4090448
-H 1.6855082 -1.3757902 1.4214071
-H 2.9653592 -1.1511015 0.0931304
-C 0.7346995 0.1412939 -1.3586136
-H 0.4892898 0.2430838 -2.3884328
-C 0.7837527 -1.0970159 -0.5782679
-H 0.8624422 -2.0259148 -1.4012484
-C 1.4591995 1.2765977 -0.6522925
-H 1.5409647 2.3892833 -0.5505156
-C 1.8753264 0.6465330 0.5550206
-H 2.5135060 1.1197700 1.3780078
-C -0.7388925 0.2303432 1.2951474
-C -0.7562949 -0.9906813 0.6072312
-C -1.9618770 0.6743911 -0.5082224
-H -0.1152154 0.3122467 2.3298872
-H -0.7058393 -2.0116802 1.0881185
-H -2.3608838 1.1521383 -1.3632625
-C -1.4397573 1.1324667 0.6163916
-H -1.6886265 2.3229276 0.7852029
-C -1.8971843 -0.8605724 -0.3740333
-H -1.4072600 -1.1827528 -1.4206626
-H -2.8151708 -1.1781025 -0.1075242
-22
--388.044856310     xinge                    runpoint      8     runisomer      10     181.238
-C 1.8584912 -0.8990645 0.4129584
-H 1.6818872 -1.3654431 1.3559707
-H 2.9178230 -1.1364911 0.1209502
-C 0.7383859 0.1447856 -1.3592709
-H 0.4639784 0.2243517 -2.3865823
-C 0.7896290 -1.1002736 -0.5810830
-H 0.8966377 -2.0525915 -1.4136377
-C 1.4628255 1.2726089 -0.6466927
-H 1.5549983 2.3860146 -0.5315178
-C 1.8692339 0.6489745 0.5504300
-H 2.5006822 1.0937549 1.3721764
-C -0.7312907 0.2386265 1.3037219
-C -0.7512921 -0.9966992 0.5997239
-C -1.9603681 0.6722164 -0.5077811
-H -0.1630380 0.3076107 2.2441835
-H -0.7189137 -1.9827512 1.0766350
-H -2.3538821 1.2074093 -1.4030122
-C -1.4474135 1.1297550 0.6119463
-H -1.6751952 2.3147717 0.8004242
-C -1.8983933 -0.8625920 -0.3623982
-H -1.4575288 -1.1688378 -1.3941503
-H -2.8118045 -1.1711812 -0.0981958
-22
--388.059058212     xinge                    runpoint      9     runisomer      10     214.438
-C 1.8582233 -0.8950885 0.4174248
-H 1.6775722 -1.3610015 1.2990242
-H 2.8620017 -1.1243488 0.1464212
-C 0.7432914 0.1499555 -1.3591288
-H 0.4343140 0.2047341 -2.3903424
-C 0.7955016 -1.1038283 -0.5869933
-H 0.9224228 -2.0583098 -1.3984891
-C 1.4658377 1.2664664 -0.6389490
-H 1.5632934 2.3731725 -0.5278265
-C 1.8639718 0.6511670 0.5455475
-H 2.4788205 1.0660576 1.3578985
-C -0.7214298 0.2446078 1.3150338
-C -0.7467413 -1.0039944 0.5918667
-C -1.9597170 0.6682676 -0.5098219
-H -0.2174493 0.3077198 2.1551834
-H -0.7276661 -1.9499963 1.0686208
-H -2.3472610 1.2589517 -1.4317178
-C -1.4563749 1.1336476 0.6081095
-H -1.6493040 2.2794793 0.8173434
-C -1.8953975 -0.8625376 -0.3548692
-H -1.5253594 -1.1602438 -1.3535852
-H -2.8424267 -1.1834766 -0.0786904
-22
--388.062823157     xinge                    runpoint      10     runisomer      10     221.528
-C 1.8581025 -0.8885483 0.4210741
-H 1.6680979 -1.3717637 1.2714988
-H 2.8157961 -1.1183959 0.1638756
-C 0.7492114 0.1564920 -1.3585595
-H 0.4023344 0.1856611 -2.3956759
-C 0.8013985 -1.1075370 -0.5957728
-H 0.9387638 -2.0431169 -1.3574343
-C 1.4680746 1.2583664 -0.6295948
-H 1.5658490 2.3527198 -0.5395194
-C 1.8593202 0.6525216 0.5405287
-H 2.4522294 1.0411657 1.3405739
-C -0.7119731 0.2479985 1.3245343
-C -0.7425532 -1.0111649 0.5835933
-C -1.9602461 0.6632419 -0.5149609
-H -0.2517342 0.3163653 2.1080812
-H -0.7312095 -1.9252883 1.0692150
-H -2.3377966 1.2990622 -1.4411827
-C -1.4659106 1.1432062 0.6054977
-H -1.6136136 2.2232981 0.8351271
-C -1.8902810 -0.8606601 -0.3504200
-H -1.6035916 -1.1612749 -1.3105849
-H -2.8902472 -1.2082306 -0.0527375
-22
--388.052090718     xinge                    runpoint      11     runisomer      10     203.213
-C 1.8566603 -0.8789457 0.4235363
-H 1.6512994 -1.4011872 1.2816056
-H 2.7982917 -1.1227255 0.1678722
-C 0.7558684 0.1640087 -1.3580238
-H 0.3706868 0.1687871 -2.3976946
-C 0.8073531 -1.1109960 -0.6069047
-H 0.9451348 -2.0105061 -1.2951263
-C 1.4693259 1.2484278 -0.6193169
-H 1.5630890 2.3285531 -0.5659143
-C 1.8549778 0.6524029 0.5354583
-H 2.4267153 1.0241870 1.3276794
-C -0.7056446 0.2486217 1.3276053
-C -0.7385666 -1.0170665 0.5748945
-C -1.9619548 0.6577442 -0.5230786
-H -0.2397030 0.3373839 2.1481246
-H -0.7292351 -1.9181387 1.0823688
-H -2.3247637 1.3231859 -1.4290378
-C -1.4752328 1.1565580 0.6043662
-H -1.5721378 2.1608435 0.8544817
-C -1.8855559 -0.8572089 -0.3473005
-H -1.6836455 -1.1780279 -1.2832138
-H -2.9347813 -1.2367990 -0.0251058
-22
--388.071932283     xinge                    runpoint      12     runisomer      10     248.578
-C 1.8530966 -0.8669996 0.4257683
-H 1.6300188 -1.4415234 1.3173522
-H 2.8155618 -1.1386177 0.1572096
-C 0.7629646 0.1720379 -1.3579192
-H 0.3419846 0.1559289 -2.3926130
-C 0.8133428 -1.1132747 -0.6194315
-H 0.9420539 -1.9703581 -1.2211816
-C 1.4693493 1.2367712 -0.6089158
-H 1.5557723 2.3055161 -0.6057254
-C 1.8507513 0.6502874 0.5305458
-H 2.4074188 1.0192960 1.3259767
-C -0.7016233 0.2468601 1.3257676
-C -0.7345927 -1.0213954 0.5660391
-C -1.9646105 0.6523155 -0.5335018
-H -0.1966525 0.3681447 2.2497464
-H -0.7220071 -1.9293597 1.1074833
-H -2.3091846 1.3296152 -1.3974628
-C -1.4836744 1.1708351 0.6043705
-H -1.5295163 2.1174101 0.8790995
-C -1.8828990 -0.8523315 -0.3440847
-H -1.7598813 -1.2156694 -1.2862416
-H -2.9627050 -1.2624646 0.0013909
-22
--388.094883981     xinge                    runpoint      13     runisomer      10     304.683
-C 1.8480270 -0.8542913 0.4288064
-H 1.6094593 -1.4803330 1.3597744
-H 2.8546226 -1.1623192 0.1365803
-C 0.7702347 0.1800330 -1.3584966
-H 0.3181948 0.1488715 -2.3788008
-C 0.8192227 -1.1125519 -0.6317816
-H 0.9317707 -1.9432186 -1.1521839
-C 1.4679014 1.2236605 -0.5992550
-H 1.5448096 2.2874794 -0.6572143
-C 1.8467765 0.6459569 0.5264278
-H 2.3959338 1.0278346 1.3374434
-C -0.6978127 0.2435105 1.3230584
-C -0.7304369 -1.0246706 0.5576387
-C -1.9678116 0.6473416 -0.5451287
-H -0.1521405 0.4012271 2.3593706
-H -0.7102545 -1.9509737 1.1387697
-H -2.2936991 1.3199414 -1.3530239
-C -1.4908329 1.1830674 0.6048048
-H -1.4886548 2.1188243 0.9143480
-C -1.8829816 -0.8465459 -0.3409503
-H -1.8314404 -1.2725079 -1.3159794
-H -2.9679282 -1.2808075 0.0258722
-22
--388.091989637     xinge                    runpoint      14     runisomer      10     300.897
-C 1.8426816 -0.8424343 0.4330964
-H 1.5938526 -1.5078125 1.3946370
-H 2.8961383 -1.1876145 0.1128859
-C 0.7774756 0.1874119 -1.3598350
-H 0.3002192 0.1491457 -2.3570703
-C 0.8247834 -1.1064880 -0.6421923
-H 0.9174062 -1.9562398 -1.1066068
-C 1.4647825 1.2096517 -0.5911986
-H 1.5310722 2.2751989 -0.7180908
-C 1.8435537 0.6395916 0.5242237
-H 2.3895612 1.0476600 1.3577681
-C -0.6932658 0.2392466 1.3216119
-C -0.7259219 -1.0276649 0.5504092
-C -1.9710103 0.6428397 -0.5564956
-H -0.1214859 0.4308686 2.4468949
-H -0.6950389 -1.9724185 1.1684314
-H -2.2828730 1.3003299 -1.3073004
-C -1.4965592 1.1924073 0.6054282
-H -1.4499618 2.1658553 0.9595197
-C -1.8860063 -0.8408478 -0.3392910
-H -1.8981356 -1.3395104 -1.3540825
-H -2.9490094 -1.2891397 0.0484922
-22
--388.073884989     xinge                    runpoint      25     runisomer      105     266.579
-C 1.8366621 -0.7556625 0.6132364
-H 1.9132552 -1.1972452 1.6104431
-H 2.8315087 -1.1362084 0.2450052
-C 0.7461678 0.0616954 -1.3910249
-H 0.3596124 0.3342376 -2.6060684
-C 0.7298275 -1.1249707 -0.3684062
-H 0.6301980 -2.0415936 -0.7648428
-C 1.2924465 1.1566028 -0.7141302
-H 1.0114157 2.2254812 -1.0828870
-C 1.8861166 0.6882649 0.4486182
-H 2.5947843 1.0209625 1.0175169
-C -0.6620576 0.1117295 1.3274850
-C -0.6530753 -1.0215416 0.3678274
-C -1.9084137 0.6969739 -0.4393435
-H -0.3750468 0.1608428 2.3400020
-H -0.7671941 -1.9813541 0.9064722
-H -2.4232934 1.3451446 -1.1741709
-C -1.3709741 1.1614306 0.7381066
-H -1.6563098 2.2230791 1.1452206
-C -1.8660347 -0.7150710 -0.5876288
-H -1.6450478 -1.1125248 -1.4596818
-H -2.8381790 -1.3162022 -0.1138701
-22
--388.052633953     xinge                    runpoint      26     runisomer      105     217.741
-C 1.8375332 -0.7607962 0.6154783
-H 1.9381204 -1.2161192 1.5895804
-H 2.7958439 -1.1499351 0.2546938
-C 0.7377377 0.0611700 -1.3898067
-H 0.3444866 0.3277900 -2.6040398
-C 0.7182337 -1.1093812 -0.3707461
-H 0.6809036 -2.0502429 -0.7271531
-C 1.2997651 1.1591848 -0.7142384
-H 1.0487521 2.1982468 -1.0572814
-C 1.8784219 0.6805380 0.4477153
-H 2.6243264 1.0280159 1.0308373
-C -0.6616349 0.1138193 1.3200839
-C -0.6444334 -1.0175439 0.3791708
-C -1.9116787 0.7002640 -0.4528417
-H -0.3824870 0.1702938 2.3245881
-H -0.7446547 -1.9780783 0.8913142
-H -2.4682365 1.3556505 -1.1489544
-C -1.3708542 1.1458096 0.7352449
-H -1.6789559 2.2628388 1.1346257
-C -1.8525357 -0.7151922 -0.5771503
-H -1.6752243 -1.0667029 -1.5125274
-H -2.8457326 -1.3383055 -0.0907562
-22
--388.060914661     xinge                    runpoint      27     runisomer      105     235.121
-C 1.8389644 -0.7670397 0.6158469
-H 1.9508036 -1.2327437 1.5772366
-H 2.7635297 -1.1655744 0.2551732
-C 0.7286487 0.0616964 -1.3904276
-H 0.3374633 0.3052980 -2.5640631
-C 0.7064369 -1.0913209 -0.3736649
-H 0.7366432 -2.0908838 -0.7060273
-C 1.3066179 1.1614962 -0.7149457
-H 1.0967478 2.1621412 -1.0269789
-C 1.8694299 0.6730171 0.4468287
-H 2.6728623 1.0614773 1.0637128
-C -0.6615307 0.1167460 1.3123969
-C -0.6367649 -1.0139854 0.3914767
-C -1.9156340 0.7059281 -0.4671360
-H -0.3821650 0.1756563 2.3229793
-H -0.7226715 -1.9756076 0.8772151
-H -2.5108384 1.3621983 -1.1199045
-C -1.3723203 1.1326473 0.7327646
-H -1.6884125 2.2741384 1.1167101
-C -1.8401077 -0.7174861 -0.5633398
-H -1.7034920 -1.0336190 -1.5943955
-H -2.8320718 -1.3445388 -0.0796871
-22
--388.079025554     xinge                    runpoint      28     runisomer      105     279.362
-C 1.8402912 -0.7738849 0.6143789
-H 1.9503862 -1.2475481 1.5761234
-H 2.7420281 -1.1849429 0.2426330
-C 0.7190680 0.0634312 -1.3926386
-H 0.3378632 0.2679914 -2.4895859
-C 0.6948483 -1.0728327 -0.3775254
-H 0.7947653 -2.1430790 -0.6955150
-C 1.3131754 1.1621262 -0.7158787
-H 1.1513493 2.1325332 -0.9977637
-C 1.8613360 0.6667448 0.4475719
-H 2.7171538 1.1086588 1.0980680
-C -0.6614926 0.1204093 1.3050815
-C -0.6301280 -1.0109061 0.4040124
-C -1.9200595 0.7135624 -0.4815528
-H -0.3747252 0.1771047 2.3327645
-H -0.7021306 -1.9766110 0.8668380
-H -2.5510304 1.3647725 -1.0891101
-C -1.3756990 1.1226921 0.7303080
-H -1.6838013 2.2545416 1.0924074
-C -1.8288249 -0.7224286 -0.5487680
-H -1.7324004 -1.0067206 -1.6768280
-H -2.7972931 -1.3346474 -0.0807678
-22
--388.086511219     xinge                    runpoint      29     runisomer      105     300.26
-C 1.8411920 -0.7809858 0.6112981
-H 1.9367042 -1.2599278 1.5851136
-H 2.7346922 -1.2086109 0.2158329
-C 0.7093465 0.0663800 -1.3956026
-H 0.3425227 0.2186783 -2.3914158
-C 0.6840363 -1.0559157 -0.3825971
-H 0.8505015 -2.1862294 -0.6905550
-C 1.3196294 1.1595124 -0.7165800
-H 1.2088031 2.1271822 -0.9758178
-C 1.8555264 0.6624185 0.4508765
-H 2.7424814 1.1596889 1.1227268
-C -0.6611841 0.1247201 1.2990928
-C -0.6245334 -1.0084373 0.4161386
-C -1.9246344 0.7225752 -0.4954181
-H -0.3622805 0.1748887 2.3470624
-H -0.6836282 -1.9826009 0.8620721
-H -2.5896198 1.3642823 -1.0592094
-C -1.3811638 1.1163036 0.7274609
-H -1.6656035 2.2060537 1.0639568
-C -1.8188785 -0.7299115 -0.5353881
-H -1.7614882 -0.9835860 -1.7395882
-H -2.7439394 -1.3100027 -0.0929437
-22
--388.086402600     xinge                    runpoint      30     runisomer      105     299.102
-C 1.8418210 -0.7882740 0.6068612
-H 1.9104700 -1.2685136 1.5998110
-H 2.7388541 -1.2348084 0.1772096
-C 0.7003021 0.0702828 -1.3971854
-H 0.3424707 0.1627042 -2.2960216
-C 0.6745807 -1.0418029 -0.3888843
-H 0.8987621 -2.2080367 -0.6888743
-C 1.3259996 1.1530667 -0.7168696
-H 1.2678874 2.1531753 -0.9638612
-C 1.8526275 0.6603610 0.4570760
-H 2.7421723 1.2080182 1.1326791
-C -0.6603070 0.1296044 1.2952986
-C -0.6199630 -1.0068294 0.4273762
-C -1.9290067 0.7322718 -0.5081273
-H -0.3473560 0.1695350 2.3583767
-H -0.6674409 -1.9930814 0.8636024
-H -2.6278189 1.3620144 -1.0327458
-C -1.3886556 1.1132806 0.7237854
-H -1.6360189 2.1365032 1.0351518
-C -1.8102530 -0.7392781 -0.5244212
-H -1.7887838 -0.9646592 -1.7727716
-H -2.6788222 -1.2747567 -0.1132381
-22
--388.075951181     xinge                    runpoint      31     runisomer      105     271.208
-C 1.8426143 -0.7958476 0.6012634
-H 1.8733694 -1.2719360 1.6143433
-H 2.7478809 -1.2600587 0.1321123
-C 0.6934354 0.0747402 -1.3936895
-H 0.3203783 0.1062915 -2.2488209
-C 0.6669668 -1.0310954 -0.3961870
-H 0.9353087 -2.2032778 -0.6900412
-C 1.3321914 1.1438758 -0.7170029
-H 1.3290361 2.1988706 -0.9596340
-C 1.8527981 0.6606282 0.4661429
-H 2.7143804 1.2493766 1.1265119
-C -0.6586912 0.1349940 1.2942106
-C -0.6163856 -1.0064091 0.4374128
-C -1.9329071 0.7419841 -0.5192109
-H -0.3320733 0.1619381 2.3614155
-H -0.6536316 -2.0056468 0.8709808
-H -2.6664223 1.3589015 -1.0115017
-C -1.3977748 1.1124625 0.7187557
-H -1.5998105 2.0637091 1.0123904
-C -1.8022856 -0.7493650 -0.5168159
-H -1.8120320 -0.9513918 -1.7729353
-H -2.6163820 -1.2377661 -0.1351091
-22
--388.060438818     xinge                    runpoint      32     runisomer      105     235.603
-C 1.8439780 -0.8037711 0.5946454
-H 1.8279787 -1.2695294 1.6232602
-H 2.7549106 -1.2808268 0.0868270
-C 0.6896896 0.0797225 -1.3832685
-H 0.2651979 0.0505281 -2.2746750
-C 0.6615549 -1.0240233 -0.4041492
-H 0.9570170 -2.1712622 -0.6946158
-C 1.3382463 1.1338131 -0.7173354
-H 1.3914743 2.2444066 -0.9592353
-C 1.8558582 0.6630906 0.4777900
-H 2.6605704 1.2812678 1.1053021
-C -0.6563126 0.1408068 1.2958924
-C -0.6137633 -1.0074731 0.4460880
-C -1.9362328 0.7511889 -0.5283772
-H -0.3177751 0.1532953 2.3541926
-H -0.6421825 -2.0169943 0.8830522
-H -2.7050218 1.3549615 -0.9961168
-C -1.4077901 1.1114938 0.7116982
-H -1.5641556 2.0181141 1.0054022
-C -1.7935123 -0.7586016 -0.5135334
-H -1.8290634 -0.9454266 -1.7403543
-H -2.5797937 -1.2128212 -0.1477315
-22
--388.049561650     xinge                    runpoint      61     runisomer      105     207.471
-C 1.8645214 -0.8447545 0.4778697
-H 1.7698337 -1.2757643 1.4646968
-H 2.7116841 -1.0006272 -0.1168550
-C 0.7623960 0.2062730 -1.3554731
-H 0.4169861 0.3804710 -2.4065631
-C 0.6222602 -1.0837674 -0.5294172
-H 0.7905701 -2.0711779 -0.8797337
-C 1.5438466 1.1785745 -0.7246100
-H 1.6004445 2.1585855 -0.9345815
-C 1.7642888 0.6013764 0.5796465
-H 2.5165875 1.1871040 1.3598228
-C -0.6521866 0.2943323 1.3197257
-C -0.6980296 -0.9800535 0.5176029
-C -1.9105886 0.5902959 -0.4659405
-H -0.3041561 0.2280302 2.3697417
-H -0.6207719 -1.8687222 1.1352205
-H -2.1919566 1.1701272 -1.3063806
-C -1.4390506 1.1825495 0.6057818
-H -1.6424747 2.3299606 0.8859176
-C -1.8802278 -0.8980130 -0.4302772
-H -1.8759605 -1.0343523 -1.4594401
-H -2.8968018 -1.5262045 -0.0490147
-22
--388.069719869     xinge                    runpoint      62     runisomer      105     254.344
-C 1.8609254 -0.8440134 0.4740546
-H 1.7710820 -1.2814510 1.4581378
-H 2.6856442 -1.0275884 -0.1410823
-C 0.7736496 0.2091838 -1.3752480
-H 0.4301469 0.3149871 -2.3276778
-C 0.6196269 -1.0698900 -0.5210219
-H 0.8065925 -2.1376782 -0.9080504
-C 1.5381940 1.1781835 -0.7132891
-H 1.6154165 2.2016806 -0.8936484
-C 1.7598088 0.5957839 0.5798780
-H 2.5392497 1.2203735 1.3338633
-C -0.6466251 0.2941161 1.3272712
-C -0.6963429 -0.9808912 0.5148127
-C -1.9108743 0.5893265 -0.4685020
-H -0.3121747 0.2187214 2.3826057
-H -0.6056180 -1.8560840 1.1612858
-H -2.1998302 1.1674294 -1.3097590
-C -1.4428371 1.1881529 0.5978037
-H -1.5948732 2.2655436 0.8579354
-C -1.8867178 -0.9020094 -0.4191062
-H -1.8832556 -1.0296505 -1.5372310
-H -2.8781275 -1.5112895 -0.0342327
-22
--388.078882705     xinge                    runpoint      63     runisomer      105     276.461
-C 1.8548834 -0.8428664 0.4701010
-H 1.7757089 -1.2963316 1.4517759
-H 2.6784555 -1.0650477 -0.1688116
-C 0.7857774 0.2113151 -1.3932259
-H 0.4323060 0.2505995 -2.2748189
-C 0.6185708 -1.0561284 -0.5115358
-H 0.8113802 -2.1877690 -0.9388180
-C 1.5308564 1.1749831 -0.7004342
-H 1.6330042 2.2596295 -0.8601255
-C 1.7576793 0.5938599 0.5814821
-H 2.5391013 1.2373844 1.2920322
-C -0.6401444 0.2925327 1.3351652
-C -0.6931420 -0.9827157 0.5116595
-C -1.9129218 0.5881851 -0.4726107
-H -0.3251067 0.2147285 2.3881491
-H -0.5923073 -1.8460711 1.1857313
-H -2.2173545 1.1669658 -1.3211845
-C -1.4456813 1.1961280 0.5926378
-H -1.5432479 2.1928925 0.8257937
-C -1.8952075 -0.9058143 -0.4087019
-H -1.8816028 -1.0405249 -1.6059685
-H -2.8391754 -1.4786979 -0.0253873
-22
--388.066599432     xinge                    runpoint      64     runisomer      105     249.191
-C 1.8470380 -0.8416777 0.4658034
-H 1.7833587 -1.3194475 1.4446850
-H 2.6841036 -1.1099622 -0.1953156
-C 0.7998749 0.2124449 -1.4058724
-H 0.4093151 0.1908344 -2.2856014
-C 0.6191691 -1.0436068 -0.5015651
-H 0.8037853 -2.2099013 -0.9662969
-C 1.5219926 1.1708851 -0.6868701
-H 1.6508971 2.3112505 -0.8311720
-C 1.7578954 0.5955499 0.5844504
-H 2.5168513 1.2374596 1.2374832
-C -0.6331307 0.2898267 1.3427493
-C -0.6883969 -0.9855022 0.5084586
-C -1.9167390 0.5870513 -0.4782441
-H -0.3419412 0.2157929 2.3884295
-H -0.5813434 -1.8379189 1.2058306
-H -2.2430598 1.1666462 -1.3374861
-C -1.4470074 1.2035590 0.5897185
-H -1.4922983 2.1436971 0.7963962
-C -1.9049607 -0.9092389 -0.4004479
-H -1.8726617 -1.0642263 -1.6499154
-H -2.7871052 -1.4331673 -0.0210440
-22
--388.090057846     xinge                    runpoint      25     runisomer      109     311.248
-C 1.8359853 -0.7579237 0.5897253
-H 1.7228475 -1.3278769 1.5165520
-H 2.6612859 -1.3065242 0.2329521
-C 0.6730124 0.1959290 -1.3195539
-H 0.4197930 0.2769204 -2.2426923
-C 0.7051607 -1.0460097 -0.3995043
-H 0.8477783 -1.9907132 -1.1498485
-C 1.4757883 1.1068622 -0.7411332
-H 1.7284429 2.0642001 -1.4848930
-C 1.9320389 0.7681236 0.5001203
-H 2.6342788 1.2296287 1.2231563
-C -0.7014003 0.1118158 1.3125638
-C -0.7230096 -1.0864836 0.3631510
-C -2.0391672 0.6758027 -0.4164971
-H -0.2583402 0.1332094 2.3042283
-H -0.7422128 -2.0768275 0.8391604
-H -2.4938179 1.1415637 -1.3388247
-C -1.3066082 1.1245151 0.6716139
-H -1.4502496 2.1337174 1.0599361
-C -1.8960659 -0.7684303 -0.5057858
-H -1.6566810 -1.4439463 -1.5434601
-H -2.8852111 -1.0812775 -0.0674791
-22
--388.068043007     xinge                    runpoint      26     runisomer      109     259.277
-C 1.8292689 -0.7679731 0.5787403
-H 1.7905626 -1.3157527 1.5071146
-H 2.6418046 -1.2952974 0.2575896
-C 0.6661088 0.2060696 -1.3186156
-H 0.4371170 0.1700663 -2.2729006
-C 0.6966181 -1.0443525 -0.3861066
-H 0.8650847 -1.9984981 -1.1646916
-C 1.4713986 1.1135479 -0.7426620
-H 1.7733640 2.0571318 -1.4985282
-C 1.9374800 0.7641363 0.5080100
-H 2.6133651 1.2691709 1.1568480
-C -0.7109270 0.1149499 1.3093674
-C -0.7210310 -1.0958747 0.3614287
-C -2.0285325 0.6829138 -0.4135639
-H -0.2578670 0.1336888 2.3053501
-H -0.7359389 -2.0706579 0.8294622
-H -2.4919647 1.0876713 -1.3398736
-C -1.3102437 1.1223048 0.6725575
-H -1.4620874 2.1249003 1.0535120
-C -1.8851464 -0.7615968 -0.5027265
-H -1.6558742 -1.4271716 -1.5405842
-H -2.8617087 -1.1013978 -0.0841731
-22
--388.063657813     xinge                    runpoint      27     runisomer      109     246.623
-C 1.8210789 -0.7770943 0.5681780
-H 1.8481506 -1.2989251 1.5096711
-H 2.6522551 -1.2912664 0.2631584
-C 0.6601573 0.2139405 -1.3138947
-H 0.4406368 0.0616998 -2.3476597
-C 0.6871145 -1.0432773 -0.3758881
-H 0.8764222 -1.9871500 -1.1568643
-C 1.4683345 1.1238162 -0.7463593
-H 1.8111701 2.0315909 -1.4851749
-C 1.9429059 0.7585297 0.5161760
-H 2.5952591 1.3157421 1.0936902
-C -0.7188580 0.1157995 1.3072742
-C -0.7181289 -1.1048113 0.3616647
-C -2.0169870 0.6901992 -0.4136427
-H -0.2591693 0.1345599 2.3025637
-H -0.7327735 -2.0673449 0.8241530
-H -2.4891140 1.0424689 -1.3279063
-C -1.3160140 1.1224448 0.6734418
-H -1.4696790 2.1182469 1.0481003
-C -1.8744154 -0.7577627 -0.5016804
-H -1.6672086 -1.3879637 -1.5180921
-H -2.8332414 -1.1290606 -0.1018059
-22
--388.074332478     xinge                    runpoint      28     runisomer      109     271.958
-C 1.8120799 -0.7849612 0.5584714
-H 1.8929717 -1.2790894 1.5251489
-H 2.6908757 -1.2937573 0.2480324
-C 0.6542145 0.2191184 -1.3086674
-H 0.4409648 -0.0429976 -2.4278667
-C 0.6768053 -1.0427536 -0.3688777
-H 0.8807404 -1.9571927 -1.1269004
-C 1.4668100 1.1370809 -0.7517720
-H 1.8407638 1.9906749 -1.4470638
-C 1.9473140 0.7511256 0.5232094
-H 2.5883549 1.3729313 1.0429236
-C -0.7250068 0.1141971 1.3065017
-C -0.7143186 -1.1127787 0.3637498
-C -2.0045682 0.6969393 -0.4165307
-H -0.2626808 0.1360084 2.2954564
-H -0.7332157 -2.0709839 0.8254706
-H -2.4882749 1.0111768 -1.3089514
-C -1.3237761 1.1249581 0.6743578
-H -1.4730600 2.1163895 1.0451515
-C -1.8638350 -0.7568076 -0.5025677
-H -1.6886032 -1.3290197 -1.4802614
-H -2.8032810 -1.1631628 -0.1183300
-22
--388.070544621     xinge                    runpoint      52     runisomer      110     254.665
-C 1.9456324 -0.8432569 0.4853527
-H 1.7767018 -1.4920659 1.3918428
-H 2.8416535 -1.3348735 -0.0173161
-C 0.7515400 0.2003592 -1.3948914
-H 0.1326351 0.4844965 -2.1737871
-C 0.8247973 -1.1266864 -0.6834294
-H 0.7966755 -2.0298127 -1.0933884
-C 1.3598357 1.2061220 -0.5358703
-H 1.2718545 2.1679172 -0.5181824
-C 1.9536866 0.6215169 0.5702387
-H 2.6056897 1.1196642 1.3481976
-C -0.6778471 0.2605833 1.2751859
-C -0.8933729 -1.0282207 0.6699150
-C -1.9492036 0.6637266 -0.5113307
-H 0.0896133 0.4349092 2.0055502
-H -0.6075028 -2.0076722 1.0651674
-H -2.4623374 1.2253570 -1.3751627
-C -1.3591679 1.2250821 0.5461363
-H -1.5393128 2.2798855 0.7078750
-C -1.9909863 -0.8956647 -0.4132960
-H -1.6605110 -1.3642545 -1.5418561
-H -2.8304428 -1.2460412 0.1057947
-22
--388.064770984     xinge                    runpoint      51     runisomer      110     243.404
-C 1.9394775 -0.8423581 0.4864288
-H 1.7837183 -1.5002055 1.3532036
-H 2.8076368 -1.3203054 -0.0251229
-C 0.7386579 0.2115494 -1.3943669
-H 0.1955025 0.4621174 -2.1437453
-C 0.8217233 -1.1265542 -0.6743656
-H 0.8212749 -2.0930961 -1.1188105
-C 1.3731042 1.2003160 -0.5337523
-H 1.2892790 2.2564975 -0.5416981
-C 1.9491436 0.6263175 0.5628406
-H 2.5812650 1.1127411 1.3482719
-C -0.6775391 0.2503913 1.2853158
-C -0.8861365 -1.0207795 0.6713872
-C -1.9429768 0.6594091 -0.5153094
-H 0.0837112 0.3960253 1.9803961
-H -0.6195618 -2.0506703 1.0851978
-H -2.4809461 1.2549510 -1.4112139
-C -1.3562054 1.2210531 0.5338217
-H -1.5710150 2.3026524 0.7610937
-C -1.9966864 -0.8939225 -0.4109521
-H -1.6726039 -1.3524699 -1.5013531
-H -2.7754851 -1.2528646 0.0822837
diff --git a/scripts/TrajectoriesPreparation/Subsection/TDD_r2p_1_Subsection/2.9_2.9_bondlength.xyz b/scripts/TrajectoriesPreparation/Subsection/TDD_r2p_1_Subsection/2.9_2.9_bondlength.xyz
deleted file mode 100644
index 772dcdb..0000000
--- a/scripts/TrajectoriesPreparation/Subsection/TDD_r2p_1_Subsection/2.9_2.9_bondlength.xyz
+++ /dev/null
@@ -1,1416 +0,0 @@
-22
--388.090643746     xinge                    runpoint      50     runisomer      10     300.698
-C 2.0588915 -0.7760308 0.4441906
-H 1.5712986 -1.2759249 1.3671929
-H 3.0700846 -1.2534376 0.3564384
-C 0.7555873 0.1110232 -1.3656799
-H 0.0459124 0.2269380 -2.2150400
-C 1.1873283 -1.0343648 -0.7015373
-H 0.7367034 -2.0389090 -1.1052170
-C 1.4668201 1.1958010 -0.5914058
-H 1.5433081 2.1969981 -0.9189317
-C 2.2289229 0.7609935 0.3609121
-H 2.7428587 1.3582748 1.0722361
-C -0.9642756 0.0058061 1.3937636
-C -1.2461028 -1.1032603 0.7291736
-C -1.9378414 0.7369859 -0.5157465
-H -0.4232771 0.2455789 2.5079444
-H -0.7441947 -2.0650488 1.0928672
-H -2.4100191 1.4242625 -1.0988147
-C -1.5034975 1.1571847 0.6957857
-H -1.3930404 2.2947538 0.9354481
-C -2.0221378 -0.8050769 -0.4754710
-H -1.9867091 -1.5786654 -1.4655594
-H -3.0350096 -0.8833192 -0.2188075
-22
--388.088983658     xinge                    runpoint      49     runisomer      10     295.748
-C 2.0551311 -0.7901071 0.4469442
-H 1.5999470 -1.2475138 1.3359390
-H 3.0153083 -1.2412032 0.3484089
-C 0.7470395 0.1167462 -1.3492830
-H 0.0872045 0.2669575 -2.2249730
-C 1.1854881 -1.0336577 -0.6880658
-H 0.6578970 -2.0469438 -1.1473860
-C 1.4579537 1.1918903 -0.5953377
-H 1.5488965 2.2102126 -0.9638245
-C 2.2192713 0.7592139 0.3571888
-H 2.7374886 1.3748650 1.1018333
-C -0.9597553 0.0071883 1.3891762
-C -1.2230934 -1.0912102 0.7327428
-C -1.9385600 0.7443996 -0.5171993
-H -0.4314002 0.2339313 2.4724421
-H -0.7294117 -2.1055449 1.0624996
-H -2.3897908 1.3950809 -1.1387202
-C -1.5025458 1.1544714 0.6988013
-H -1.3753589 2.3506087 0.9255473
-C -2.0145254 -0.8215763 -0.4828971
-H -1.9840842 -1.5322163 -1.5000471
-H -3.0510522 -0.8675128 -0.1773222
-22
--388.091830563     xinge                    runpoint      48     runisomer      10     301.912
-C 2.0513762 -0.8032189 0.4501492
-H 1.6303272 -1.2140088 1.3075570
-H 2.9711742 -1.2350653 0.3383851
-C 0.7402024 0.1219173 -1.3314867
-H 0.1345276 0.3036018 -2.2279491
-C 1.1801545 -1.0343152 -0.6786513
-H 0.5986332 -2.0344518 -1.1722445
-C 1.4480386 1.1893729 -0.6023031
-H 1.5491337 2.2257738 -1.0073004
-C 2.2103285 0.7557478 0.3563411
-H 2.7334328 1.3879018 1.1272295
-C -0.9542203 0.0116846 1.3886908
-C -1.1986397 -1.0831696 0.7365746
-C -1.9384680 0.7498028 -0.5168435
-H -0.4512323 0.2099714 2.4090834
-H -0.7298913 -2.1286192 1.0242457
-H -2.3857655 1.3827803 -1.2040005
-C -1.5009352 1.1541806 0.7011692
-H -1.3613958 2.3742303 0.9145751
-C -2.0072964 -0.8379242 -0.4924112
-H -1.9769356 -1.4659917 -1.5086274
-H -3.0756008 -0.8574206 -0.1347069
-22
--388.093152671     xinge                    runpoint      47     runisomer      10     304.632
-C 2.0470132 -0.8138769 0.4526978
-H 1.6533836 -1.1843046 1.2993029
-H 2.9543716 -1.2422529 0.3242902
-C 0.7352095 0.1264577 -1.3124763
-H 0.1844761 0.3353180 -2.2260035
-C 1.1708073 -1.0364127 -0.6736604
-H 0.5623011 -2.0011673 -1.1776647
-C 1.4375137 1.1889399 -0.6121095
-H 1.5434455 2.2353421 -1.0451210
-C 2.2023724 0.7511356 0.3586710
-H 2.7269558 1.3926783 1.1424631
-C -0.9479061 0.0192710 1.3917710
-C -1.1731886 -1.0798327 0.7397602
-C -1.9380938 0.7535439 -0.5154208
-H -0.4774388 0.1767351 2.3290866
-H -0.7443466 -2.1313351 0.9810010
-H -2.3908996 1.3794041 -1.2842699
-C -1.4987851 1.1567411 0.7026378
-H -1.3515632 2.3627634 0.9029844
-C -2.0012199 -0.8531727 -0.5029682
-H -1.9657717 -1.3865400 -1.4941022
-H -3.0963793 -0.8537059 -0.0961901
-22
--388.092393711     xinge                    runpoint      46     runisomer      10     303.607
-C 2.0421272 -0.8212475 0.4535316
-H 1.6625458 -1.1651733 1.3249378
-H 2.9697034 -1.2646497 0.3053226
-C 0.7320856 0.1303397 -1.2925530
-H 0.2334570 0.3608925 -2.2218948
-C 1.1572997 -1.0398380 -0.6730109
-H 0.5499572 -1.9499911 -1.1635699
-C 1.4269965 1.1908719 -0.6241397
-H 1.5316077 2.2342300 -1.0744787
-C 2.1953306 0.7458289 0.3639357
-H 2.7165128 1.3870690 1.1449434
-C -0.9417392 0.0293367 1.3964448
-C -1.1473166 -1.0810629 0.7415103
-C -1.9381597 0.7562279 -0.5141612
-H -0.4979542 0.1398858 2.2572142
-H -0.7692560 -2.1156621 0.9368316
-H -2.3960396 1.3742728 -1.3635263
-C -1.4961928 1.1621578 0.7030188
-H -1.3458283 2.3181801 0.8918119
-C -1.9967322 -0.8661131 -0.5129376
-H -1.9509057 -1.3041877 -1.4672164
-H -3.1049963 -0.8571398 -0.0662757
-22
--388.091546808     xinge                    runpoint      45     runisomer      10     297.062
-C 2.0373815 -0.8257641 0.4526726
-H 1.6596368 -1.1561365 1.3812199
-H 3.0056717 -1.2967289 0.2833512
-C 0.7307036 0.1335992 -1.2721946
-H 0.2783047 0.3793242 -2.2181362
-C 1.1399151 -1.0442378 -0.6761545
-H 0.5596857 -1.8875624 -1.1323481
-C 1.4171915 1.1950733 -0.6374354
-H 1.5138381 2.2215783 -1.0942995
-C 2.1888595 0.7401484 0.3714445
-H 2.7026355 1.3714451 1.1353974
-C -0.9373427 0.0408579 1.3993530
-C -1.1217114 -1.0858238 0.7412140
-C -1.9391429 0.7581632 -0.5140348
-H -0.4937044 0.1061518 2.2313435
-H -0.7989458 -2.0896353 0.8966358
-H -2.3949349 1.3607893 -1.4286285
-C -1.4932505 1.1698919 0.7021605
-H -1.3434882 2.2485297 0.8828069
-C -1.9939893 -0.8753463 -0.5199911
-H -1.9320660 -1.2324736 -1.4493342
-H -3.0972715 -0.8683846 -0.0481816
-22
--388.075700273     xinge                    runpoint      44     runisomer      10     261.146
-C 2.0333402 -0.8285339 0.4511708
-H 1.6526009 -1.1517960 1.4499807
-H 3.0449246 -1.3301636 0.2616974
-C 0.7307811 0.1363329 -1.2520852
-H 0.3166715 0.3896762 -2.2161059
-C 1.1195566 -1.0487242 -0.6819684
-H 0.5841194 -1.8274513 -1.0906963
-C 1.4087830 1.2011118 -0.6508279
-H 1.4908226 2.2003058 -1.1053331
-C 2.1824208 0.7342265 0.3801862
-H 2.6879100 1.3486781 1.1177931
-C -0.9355624 0.0529932 1.3986729
-C -1.0971454 -1.0922625 0.7384280
-C -1.9412299 0.7593689 -0.5155438
-H -0.4553053 0.0778954 2.2694016
-H -0.8261138 -2.0682862 0.8656219
-H -2.3847002 1.3367045 -1.4716349
-C -1.4901353 1.1785081 0.6998330
-H -1.3424604 2.1721384 0.8791245
-C -1.9929687 -0.8797904 -0.5218493
-H -1.9082336 -1.1824818 -1.4642613
-H -3.0725899 -0.8878608 -0.0436653
-22
--388.073327688     xinge                    runpoint      39     runisomer      10     254.914
-C 2.0261093 -0.8370370 0.4572410
-H 1.7136193 -1.1050210 1.5340812
-H 2.9956857 -1.3644101 0.2251530
-C 0.7369817 0.1470783 -1.1862992
-H 0.3794052 0.3066899 -2.2065341
-C 1.0198258 -1.0369993 -0.7004706
-H 0.5595437 -2.0941363 -1.0343768
-C 1.4022930 1.2316627 -0.6811241
-H 1.3358159 2.2132468 -1.1310749
-C 2.1337777 0.6995835 0.4081858
-H 2.7360788 1.2866374 1.1142342
-C -0.9226157 0.0978585 1.4080056
-C -1.0010822 -1.1092000 0.6894057
-C -1.9624810 0.7467914 -0.5382248
-H -0.2771559 0.0297828 2.4942572
-H -0.8321060 -2.2417708 0.9136228
-H -2.2476458 1.1563157 -1.4017840
-C -1.4790753 1.1855892 0.6591145
-H -1.2771975 2.3077449 1.0313058
-C -1.9862053 -0.8410744 -0.4930647
-H -1.7638115 -1.1447615 -1.6644263
-H -2.9354572 -1.1191932 -0.1457394
-22
--388.081429495     xinge                    runpoint      38     runisomer      10     274.51
-C 2.0253986 -0.8379331 0.4611520
-H 1.7441644 -1.0926524 1.4855992
-H 2.9421633 -1.3443591 0.2309431
-C 0.7362711 0.1497032 -1.1852944
-H 0.3650581 0.2693768 -2.1993319
-C 1.0002649 -1.0380798 -0.6995325
-H 0.5635014 -2.1630888 -1.0314408
-C 1.4087206 1.2359586 -0.6767877
-H 1.3037358 2.2475031 -1.1326000
-C 2.1216461 0.6939542 0.4095227
-H 2.7635405 1.2820892 1.1274498
-C -0.9151200 0.0995477 1.4173138
-C -0.9863716 -1.1120148 0.6760287
-C -1.9661087 0.7374343 -0.5386929
-H -0.2969165 0.0458043 2.4596187
-H -0.8235050 -2.2549444 0.9483510
-H -2.2367633 1.1563199 -1.4095586
-C -1.4761492 1.1878523 0.6488349
-H -1.2700729 2.3424740 1.0602306
-C -1.9780628 -0.8249528 -0.4906243
-H -1.7446175 -1.1496407 -1.6337244
-H -2.9587617 -1.1937580 -0.1667013
-22
--388.093584917     xinge                    runpoint      34     runisomer      10     302.927
-C 2.0032038 -0.8213699 0.4593498
-H 1.7896098 -1.1346280 1.4490735
-H 2.9216995 -1.3351350 0.1959900
-C 0.7239151 0.1588426 -1.2230602
-H 0.2301196 0.1327177 -2.1847252
-C 0.9237042 -1.0827132 -0.6763032
-H 0.7090132 -2.1024743 -0.9725452
-C 1.4462490 1.2571133 -0.6402535
-H 1.2250350 2.2767333 -1.0300475
-C 2.0843657 0.6887305 0.4162117
-H 2.7882306 1.1925602 1.0916910
-C -0.8836774 0.0819278 1.4461166
-C -0.9398341 -1.1207408 0.6302439
-C -1.9787846 0.6873280 -0.5272876
-H -0.4296441 0.1840303 2.2856373
-H -0.8036388 -2.0783864 1.0679329
-H -2.2616833 1.2694010 -1.5261861
-C -1.4536491 1.2163767 0.6228289
-H -1.3172662 2.2027052 1.0236445
-C -1.9424238 -0.7615266 -0.4874655
-H -1.6824652 -1.1843699 -1.3578440
-H -2.9672561 -1.4272041 -0.2853408
-22
--388.076636879     xinge                    runpoint      33     runisomer      10     266.136
-C 1.9932733 -0.8131084 0.4530296
-H 1.7775708 -1.1699684 1.4963019
-H 2.9608517 -1.3465613 0.1714930
-C 0.7196097 0.1587639 -1.2399968
-H 0.1841394 0.1140749 -2.1876974
-C 0.9069170 -1.0973412 -0.6651709
-H 0.7569033 -2.0394599 -0.9592594
-C 1.4550522 1.2619633 -0.6296413
-H 1.2236791 2.2580264 -0.9789035
-C 2.0787768 0.6905162 0.4191857
-H 2.7760779 1.1616337 1.0692594
-C -0.8814555 0.0732074 1.4399577
-C -0.9312805 -1.1176819 0.6223817
-C -1.9828956 0.6777876 -0.5265060
-H -0.4117516 0.2351375 2.3447533
-H -0.7996225 -2.0224950 1.0933996
-H -2.2661961 1.2841996 -1.5129268
-C -1.4456693 1.2226690 0.6203092
-H -1.3409882 2.1420395 0.9871631
-C -1.9362833 -0.7496564 -0.4827596
-H -1.6506448 -1.2152289 -1.3321509
-H -2.9246186 -1.4430420 -0.3199125
-22
--388.079285608     xinge                    runpoint      32     runisomer      10     268.313
-C 1.9830137 -0.8055555 0.4463484
-H 1.7650022 -1.2041498 1.5354576
-H 2.9924102 -1.3502053 0.1481743
-C 0.7152407 0.1569947 -1.2586345
-H 0.1383291 0.1049121 -2.1909793
-C 0.8921368 -1.1074520 -0.6512803
-H 0.7961659 -2.0088096 -0.9619460
-C 1.4624373 1.2651281 -0.6194392
-H 1.2286322 2.2427064 -0.9239567
-C 2.0741738 0.6923169 0.4223969
-H 2.7671128 1.1371036 1.0536285
-C -0.8806001 0.0642608 1.4301520
-C -0.9239525 -1.1104603 0.6158102
-C -1.9872898 0.6713630 -0.5269640
-H -0.3845610 0.2868318 2.4224688
-H -0.7936858 -1.9897507 1.1241283
-H -2.2682034 1.2858546 -1.4761781
-C -1.4375231 1.2237336 0.6177145
-H -1.3627435 2.1206236 0.9586024
-C -1.9314500 -0.7408011 -0.4759108
-H -1.6076763 -1.2569318 -1.3397082
-H -2.8680165 -1.4385786 -0.3519548
-22
--388.080410683     xinge                    runpoint      31     runisomer      10     268.999
-C 1.9729337 -0.7995857 0.4400987
-H 1.7551796 -1.2320594 1.5552229
-H 3.0080353 -1.3424852 0.1288336
-C 0.7109423 0.1534379 -1.2783737
-H 0.0955831 0.1057026 -2.1927528
-C 0.8795067 -1.1105119 -0.6343563
-H 0.8245613 -2.0344537 -0.9888641
-C 1.4680569 1.2657019 -0.6099719
-H 1.2377028 2.2413169 -0.8695823
-C 2.0701311 0.6934616 0.4255938
-H 2.7679275 1.1239451 1.0516378
-C -0.8798171 0.0564144 1.4194686
-C -0.9176697 -1.0993134 0.6105271
-C -1.9917125 0.6684422 -0.5282386
-H -0.3627633 0.3313229 2.4885086
-H -0.7861462 -1.9831621 1.1603412
-H -2.2691993 1.2756207 -1.4210010
-C -1.4294852 1.2177921 0.6142963
-H -1.3810995 2.1572477 0.9455243
-C -1.9270547 -0.7361704 -0.4686347
-H -1.5590674 -1.2985696 -1.3646388
-H -2.8046546 -1.4165507 -0.3789479
-22
--388.065216652     xinge                    runpoint      30     runisomer      10     234.166
-C 1.9633679 -0.7956552 0.4347245
-H 1.7497239 -1.2506747 1.5505583
-H 3.0038006 -1.3224184 0.1148570
-C 0.7068398 0.1482262 -1.2986261
-H 0.0582251 0.1161667 -2.1918501
-C 0.8686860 -1.1078910 -0.6154167
-H 0.8450971 -2.0972175 -1.0332348
-C 1.4716095 1.2632844 -0.6016312
-H 1.2493553 2.2595565 -0.8184131
-C 2.0666122 0.6935850 0.4288988
-H 2.7800121 1.1234539 1.0651514
-C -0.8784777 0.0507747 1.4095174
-C -0.9121005 -1.0856170 0.6069471
-C -1.9958042 0.6687706 -0.5295481
-H -0.3528985 0.3633322 2.5278567
-H -0.7788210 -1.9940121 1.1959216
-H -2.2724147 1.2589155 -1.3579329
-C -1.4215352 1.2065831 0.6105881
-H -1.3977083 2.2313124 0.9411049
-C -1.9218519 -0.7362914 -0.4625243
-H -1.5111040 -1.3299170 -1.3920072
-H -2.7461846 -1.3842494 -0.3986325
-22
--388.057891314     xinge                    runpoint      29     runisomer      10     217.175
-C 1.9545218 -0.7938984 0.4304620
-H 1.7490911 -1.2587162 1.5208389
-H 2.9793104 -1.2909941 0.1064210
-C 0.7030865 0.1416397 -1.3187848
-H 0.0276751 0.1353915 -2.1880831
-C 0.8593466 -1.1024607 -0.5961879
-H 0.8598624 -2.1623280 -1.0801554
-C 1.4727545 1.2583338 -0.5949118
-H 1.2638171 2.2936968 -0.7707515
-C 2.0640718 0.6926882 0.4328848
-H 2.7982760 1.1326702 1.0898596
-C -0.8763029 0.0481754 1.4012390
-C -0.9069003 -1.0711276 0.6055630
-C -1.9990288 0.6713484 -0.5296273
-H -0.3570097 0.3800071 2.5346485
-H -0.7737256 -2.0099825 1.2226509
-H -2.2833981 1.2463368 -1.3036925
-C -1.4137084 1.1931976 0.6074379
-H -1.4134055 2.3083071 0.9351797
-C -1.9143221 -0.7405798 -0.4586353
-H -1.4686103 -1.3451919 -1.4126477
-H -2.7092696 -1.3543394 -0.4092923
-22
--388.069929824     xinge                    runpoint      28     runisomer      10     244.929
-C 1.9464432 -0.7941482 0.4273758
-H 1.7527909 -1.2566429 1.4693853
-H 2.9377917 -1.2510691 0.1024163
-C 0.6998798 0.1340263 -1.3382149
-H 0.0043019 0.1620308 -2.1822778
-C 0.8512502 -1.0961136 -0.5781075
-H 0.8691665 -2.2077341 -1.1182451
-C 1.4711967 1.2519193 -0.5902438
-H 1.2823306 2.3328989 -0.7260597
-C 2.0631157 0.6909839 0.4382504
-H 2.8146329 1.1466404 1.1184831
-C -0.8731502 0.0491999 1.3952592
-C -0.9018133 -1.0573792 0.6066264
-C -2.0007700 0.6747867 -0.5271249
-H -0.3750447 0.3800736 2.5076348
-H -0.7721107 -2.0214625 1.2344377
-H -2.3087764 1.2503171 -1.2758706
-C -1.4061699 1.1799067 0.6052671
-H -1.4275524 2.3650184 0.9225465
-C -1.9031388 -0.7479001 -0.4575891
-H -1.4349686 -1.3422925 -1.4217692
-H -2.7095312 -1.3396761 -0.4101490
-22
--388.082273767     xinge                    runpoint      27     runisomer      10     274.767
-C 1.9389192 -0.7958537 0.4252871
-H 1.7592921 -1.2473058 1.4045793
-H 2.8871725 -1.2076515 0.1000047
-C 0.6974556 0.1257586 -1.3562736
-H -0.0125000 0.1945011 -2.1760159
-C 0.8441521 -1.0897356 -0.5621816
-H 0.8728306 -2.2240011 -1.1411975
-C 1.4668435 1.2451191 -0.5877941
-H 1.3056348 2.3655130 -0.6845102
-C 2.0641122 0.6887420 0.4454445
-H 2.8221967 1.1608339 1.1444666
-C -0.8689674 0.0541670 1.3919174
-C -0.8966971 -1.0454869 0.6101005
-C -2.0007763 0.6783090 -0.5217811
-H -0.4054385 0.3635893 2.4491320
-H -0.7743043 -2.0230305 1.2284882
-H -2.3510339 1.2745378 -1.2790912
-C -1.3991268 1.1680721 0.6041509
-H -1.4390710 2.3903085 0.9021086
-C -1.8882800 -0.7577198 -0.4596805
-H -1.4124702 -1.3214763 -1.4173162
-H -2.7477634 -1.3421323 -0.4016516
-22
--388.081469779     xinge                    runpoint      26     runisomer      10     273.779
-C 1.9313970 -0.7979745 0.4236152
-H 1.7657860 -1.2370883 1.3418181
-H 2.8409417 -1.1679162 0.0941843
-C 0.6960574 0.1172324 -1.3723679
-H -0.0239194 0.2311227 -2.1711075
-C 0.8377893 -1.0836921 -0.5491117
-H 0.8706697 -2.2085278 -1.1459517
-C 1.4598741 1.2386391 -0.5874041
-H 1.3333021 2.3832246 -0.6472879
-C 2.0670325 0.6862239 0.4545112
-H 2.8170768 1.1721911 1.1636481
-C -0.8638866 0.0630194 1.3910035
-C -0.8915068 -1.0361123 0.6157380
-C -1.9994830 0.6821777 -0.5148387
-H -0.4441650 0.3326487 2.3673494
-H -0.7798499 -2.0131096 1.2050401
-H -2.4048092 1.3092953 -1.3003630
-C -1.3927701 1.1585460 0.6040164
-H -1.4469437 2.3802513 0.8748349
-C -1.8712483 -0.7702677 -0.4648830
-H -1.4022167 -1.2849681 -1.3997117
-H -2.8072658 -1.3517891 -0.3854444
-22
--388.077426048     xinge                    runpoint      25     runisomer      10     266.323
-C 1.9231772 -0.7991220 0.4213670
-H 1.7686044 -1.2358457 1.3024277
-H 2.8151399 -1.1394875 0.0787067
-C 0.6958720 0.1088645 -1.3860214
-H -0.0310732 0.2701403 -2.1689190
-C 0.8318960 -1.0780907 -0.5393707
-H 0.8625645 -2.1625005 -1.1314721
-C 1.4507018 1.2327311 -0.5886445
-H 1.3638939 2.3821018 -0.6162154
-C 2.0714672 0.6836512 0.4650895
-H 2.7985143 1.1793027 1.1745293
-C -0.8584821 0.0751401 1.3911361
-C -0.8862898 -1.0294095 0.6231049
-C -1.9976571 0.6868772 -0.5079357
-H -0.4820318 0.2931780 2.2830315
-H -0.7876165 -1.9939026 1.1671510
-H -2.4610159 1.3411574 -1.3221642
-C -1.3872575 1.1518666 0.6047218
-H -1.4503306 2.3355854 0.8428214
-C -1.8539676 -0.7855463 -0.4727305
-H -1.4033571 -1.2375337 -1.3731425
-H -2.8676002 -1.3579770 -0.3640182
-22
--388.084477724     xinge                    runpoint      24     runisomer      10     278.311
-C 1.9140376 -0.7983240 0.4177671
-H 1.7655325 -1.2518061 1.3022613
-H 2.8184578 -1.1264140 0.0499216
-C 0.6969797 0.1011153 -1.3969279
-H -0.0343980 0.3096200 -2.1698350
-C 0.8262250 -1.0727992 -0.5331839
-H 0.8484708 -2.0907895 -1.0987861
-C 1.4398992 1.2272479 -0.5909253
-H 1.3953545 2.3624507 -0.5933286
-C 2.0767002 0.6811530 0.4764910
-H 2.7686559 1.1824696 1.1782784
-C -0.8540109 0.0892976 1.3891561
-C -0.8811855 -1.0249823 0.6315489
-C -1.9959574 0.6924676 -0.5022535
-H -0.5020574 0.2557672 2.2364404
-H -0.7958530 -1.9719266 1.1207339
-H -2.5118371 1.3608954 -1.3322740
-C -1.3827082 1.1481819 0.6060622
-H -1.4486823 2.2622248 0.8092207
-C -1.8381160 -0.8027796 -0.4821121
-H -1.4116843 -1.1873520 -1.3480947
-H -2.9139586 -1.3549879 -0.3402118
-22
--388.047029453     xinge                    runpoint      7     runisomer      10     187.812
-C 1.9216792 -0.8496155 0.4513773
-H 1.8304755 -1.4762790 1.4601697
-H 2.8001766 -1.3782200 -0.1800437
-C 0.7690961 0.2049185 -1.3402200
-H 0.3973175 0.2381408 -2.3486892
-C 0.7392673 -0.9744724 -0.6003496
-H 0.3528054 -2.0408749 -0.9261563
-C 1.3858382 1.1427566 -0.5811412
-H 1.2955639 2.0519908 -1.1594767
-C 1.9655350 0.6496553 0.5087879
-H 2.4366387 1.2572770 1.3237395
-C -0.7246324 0.1517099 1.3907680
-C -0.8382417 -1.0432540 0.6416346
-C -1.9812527 0.6218877 -0.5313836
-H -0.2401056 0.4058267 2.5758281
-H -0.5192238 -2.0094971 1.1860843
-H -2.6585386 1.0836718 -1.1078392
-C -1.4214124 1.2646090 0.6064089
-H -1.3723566 2.3965803 1.0202544
-C -1.8129006 -0.8352352 -0.5468520
-H -1.6754799 -1.5224482 -1.5458907
-H -2.6825322 -1.3569651 -0.2863631
-22
--388.070968674     xinge                    runpoint      6     runisomer      10     246.925
-C 1.9214435 -0.8605527 0.4520054
-H 1.8310225 -1.4419505 1.4258628
-H 2.7910264 -1.3603041 -0.1524100
-C 0.7646234 0.2024282 -1.3404170
-H 0.4332493 0.2360196 -2.3517499
-C 0.7420510 -0.9792666 -0.5985427
-H 0.3416544 -2.0973008 -0.9787817
-C 1.3935615 1.1553351 -0.5858461
-H 1.2923343 2.1026700 -1.1547606
-C 1.9558552 0.6467191 0.5136081
-H 2.4417364 1.2623631 1.3307795
-C -0.7200505 0.1499397 1.3875530
-C -0.8328755 -1.0387687 0.6406924
-C -1.9777654 0.6183353 -0.5284677
-H -0.2502994 0.4048469 2.5132124
-H -0.5162148 -1.9946287 1.1919866
-H -2.6613381 1.0803655 -1.1549304
-C -1.4228089 1.2601560 0.6083790
-H -1.3989057 2.4404139 1.0221511
-C -1.8229375 -0.8309204 -0.5383288
-H -1.6597961 -1.5274091 -1.5239022
-H -2.6573534 -1.3421000 -0.2939926
-22
--388.090071434     xinge                    runpoint      5     runisomer      10     293.239
-C 1.9209282 -0.8725340 0.4518123
-H 1.8309265 -1.3994994 1.3808061
-H 2.7731864 -1.3313663 -0.1140696
-C 0.7594304 0.1971850 -1.3410318
-H 0.4645603 0.2390565 -2.3598754
-C 0.7448165 -0.9875391 -0.5965990
-H 0.3489586 -2.1236265 -1.0266601
-C 1.4011971 1.1700426 -0.5926486
-H 1.2967755 2.1571860 -1.1335731
-C 1.9475986 0.6443679 0.5207522
-H 2.4428018 1.2582806 1.3275429
-C -0.7158911 0.1505295 1.3855127
-C -0.8263502 -1.0345377 0.6406352
-C -1.9732055 0.6165233 -0.5238210
-H -0.2727729 0.3921355 2.4181335
-H -0.5232154 -1.9691156 1.1851789
-H -2.6741694 1.0873889 -1.2164966
-C -1.4237363 1.2549696 0.6111559
-H -1.4290998 2.4506187 1.0082449
-C -1.8306058 -0.8281239 -0.5302970
-H -1.6389097 -1.5100373 -1.4857624
-H -2.6686826 -1.3389594 -0.2866416
-22
--388.089528517     xinge                    runpoint      4     runisomer      10     297.22
-C 1.9197118 -0.8841287 0.4499655
-H 1.8279569 -1.3596544 1.3418222
-H 2.7546043 -1.2963988 -0.0711829
-C 0.7539570 0.1898571 -1.3417647
-H 0.4901427 0.2461782 -2.3743002
-C 0.7473993 -0.9992229 -0.5948063
-H 0.3747961 -2.1175212 -1.0665355
-C 1.4085747 1.1864622 -0.6013308
-H 1.3087492 2.2079781 -1.0951012
-C 1.9405683 0.6427367 0.5296411
-H 2.4399705 1.2453778 1.3154724
-C -0.7125728 0.1534127 1.3836316
-C -0.8188898 -1.0303171 0.6411078
-C -1.9687828 0.6172064 -0.5187166
-H -0.3012671 0.3704913 2.3059414
-H -0.5384219 -1.9383806 1.1684614
-H -2.6833126 1.0961075 -1.2782249
-C -1.4243508 1.2493449 0.6146201
-H -1.4612529 2.4257331 0.9794081
-C -1.8357610 -0.8269430 -0.5225203
-H -1.6138886 -1.4723528 -1.4352594
-H -2.7152605 -1.3469473 -0.2646412
-22
--388.099303725     xinge                    runpoint      3     runisomer      10     322.711
-C 1.9170542 -0.8936088 0.4455182
-H 1.8193097 -1.3347590 1.3301165
-H 2.7477642 -1.2624616 -0.0324513
-C 0.7485676 0.1811911 -1.3425654
-H 0.5098356 0.2558975 -2.3930840
-C 0.7497535 -1.0139390 -0.5934034
-H 0.4176856 -2.0802646 -1.0962445
-C 1.4156141 1.2038843 -0.6113434
-H 1.3275078 2.2502284 -1.0409863
-C 1.9343398 0.6418016 0.5393185
-H 2.4352829 1.2262834 1.2989467
-C -0.7112311 0.1580109 1.3792385
-C -0.8108740 -1.0255257 0.6415627
-C -1.9652804 0.6206952 -0.5141509
-H -0.3205547 0.3477175 2.2116479
-H -0.5585975 -1.9115494 1.1471817
-H -2.6797785 1.1009393 -1.3289734
-C -1.4248246 1.2433314 0.6185504
-H -1.4936111 2.3686308 0.9381248
-C -1.8395505 -0.8277412 -0.5141172
-H -1.5854708 -1.4198650 -1.3798797
-H -2.7808254 -1.3574315 -0.2331277
-22
--388.117494311 xinge    runpoint 2  runisomer  10
-C 1.9121 -0.899874 0.438419
-H 1.80352 -1.33048 1.35586
-H 2.76533 -1.2361 -0.00570759
-C 0.743557 0.17196 -1.34357
-H 0.524015 0.266411 -2.41206
-C 0.751975 -1.03097 -0.592551
-H 0.474593 -2.01719 -1.11515
-C 1.42229 1.22139 -0.621913
-H 1.35179 2.28211 -0.974837
-C 1.92833 0.641376 0.548586
-H 2.43249 1.20553 1.28468
-C -0.713667 0.163386 1.3684
-C -0.802756 -1.01946 0.64133
-C -1.96304 0.626826 -0.51073
-H -0.307021 0.335313 2.1857
-H -0.579912 -1.89951 1.12815
-H -2.65961 1.09958 -1.36211
-C -1.42532 1.23655 0.622578
-H -1.52464 2.2887 0.889021
-C -1.84341 -0.830342 -0.503731
-H -1.55315 -1.36265 -1.33251
-H -2.8471 -1.36206 -0.19846
-22
--388.171242 xinge    runpoint 1  runisomer  10
-C 1.9045781 -0.9031742 0.4299927
-H 1.7822316 -1.3414198 1.4068568
-H 2.8100437 -1.2191907 0.0077908
-C 0.7391671 0.1629116 -1.3449776
-H 0.5331546 0.2757786 -2.4267452
-C 0.7543523 -1.0489827 -0.5921664
-H 0.5403197 -1.9407768 -1.1261825
-C 1.4286171 1.2379427 -0.6321695
-H 1.3799418 2.3048138 -0.9015448
-C 1.9219322 0.6411885 0.5562378
-H 2.4359087 1.1881185 1.2797798
-C -0.7199989 0.1694673 1.3510398
-C -0.7949104 -1.0118404 0.6398310
-C -1.9621084 0.6350744 -0.5087555
-H -0.2563141 0.3346216 2.2347599
-H -0.5997387 -1.9092580 1.1164374
-H -2.6224983 1.0920577 -1.3748016
-C -1.4259170 1.2278318 0.6260845
-H -1.5538874 2.2064871 0.8396904
-C -1.8485151 -0.8339354 -0.4899184
-H -1.5148674 -1.3130543 -1.3091428
-H -2.9008704 -1.3565295 -0.1659481
-22
--388.171242 xinge    runpoint 1  runisomer  10
-C 1.9045781 -0.9031742 0.4299927
-H 1.7822316 -1.3414198 1.4068568
-H 2.8100437 -1.2191907 0.0077908
-C 0.7391671 0.1629116 -1.3449776
-H 0.5331546 0.2757786 -2.4267452
-C 0.7543523 -1.0489827 -0.5921664
-H 0.5403197 -1.9407768 -1.1261825
-C 1.4286171 1.2379427 -0.6321695
-H 1.3799418 2.3048138 -0.9015448
-C 1.9219322 0.6411885 0.5562378
-H 2.4359087 1.1881185 1.2797798
-C -0.7199989 0.1694673 1.3510398
-C -0.7949104 -1.0118404 0.6398310
-C -1.9621084 0.6350744 -0.5087555
-H -0.2563141 0.3346216 2.2347599
-H -0.5997387 -1.9092580 1.1164374
-H -2.6224983 1.0920577 -1.3748016
-C -1.4259170 1.2278318 0.6260845
-H -1.5538874 2.2064871 0.8396904
-C -1.8485151 -0.8339354 -0.4899184
-H -1.5148674 -1.3130543 -1.3091428
-H -2.9008704 -1.3565295 -0.1659481
-22
--388.117494311 xinge    runpoint 2  runisomer  10
-C 1.8953 -0.904527 0.421791
-H 1.7589 -1.35818 1.46127
-H 2.87045 -1.20853 0.0138867
-C 0.7356 0.154722 -1.34689
-H 0.537607 0.28219 -2.43394
-C 0.757379 -1.06573 -0.591578
-H 0.607321 -1.87471 -1.13956
-C 1.4346 1.25247 -0.641273
-H 1.41019 2.32188 -0.826368
-C 1.91474 0.641072 0.561423
-H 2.44802 1.17685 1.28824
-C -0.7279 0.177039 1.33182
-C -0.787498 -1.00337 0.636852
-C -1.96231 0.644658 -0.508268
-H -0.192315 0.336716 2.3111
-H -0.61788 -1.93807 1.11224
-H -2.57104 1.08032 -1.3678
-C -1.42655 1.21516 0.62826
-H -1.58332 2.15464 0.799785
-C -1.85549 -0.83786 -0.472128
-H -1.47031 -1.27775 -1.31775
-H -2.93419 -1.3398 -0.139307
-22
--388.106445454     xinge                    runpoint      3     runisomer      10     339.247
-C 1.8855915 -0.9048316 0.4148574
-H 1.7366043 -1.3737368 1.5021072
-H 2.9297082 -1.1998531 0.0196785
-C 0.7330204 0.1479579 -1.3492920
-H 0.5375505 0.2842233 -2.4324948
-C 0.7614808 -1.0784702 -0.5895203
-H 0.6687349 -1.8488581 -1.1725029
-C 1.4402605 1.2640768 -0.6485302
-H 1.4408453 2.3374510 -0.7539387
-C 1.9067706 0.6411063 0.5639073
-H 2.4672415 1.1704784 1.3083165
-C -0.7352512 0.1864249 1.3146430
-C -0.7805087 -0.9954642 0.6325510
-C -1.9632513 0.6545711 -0.5089796
-H -0.1357927 0.3363458 2.3768343
-H -0.6355287 -1.9748802 1.1118054
-H -2.5109624 1.0684292 -1.3464148
-C -1.4271174 1.1974187 0.6285944
-H -1.6156355 2.1576102 0.7755197
-C -1.8641562 -0.8421100 -0.4514198
-H -1.4256106 -1.2536786 -1.3493405
-H -2.9432753 -1.3128427 -0.1206336
-22
--388.087872511     xinge                    runpoint      4     runisomer      10     292.646
-C 1.8765892 -0.9045813 0.4098271
-H 1.7173468 -1.3842034 1.5200475
-H 2.9744003 -1.1904083 0.0296362
-C 0.7315546 0.1430574 -1.3520000
-H 0.5329793 0.2810647 -2.4235404
-C 0.7665372 -1.0862524 -0.5855926
-H 0.7236853 -1.8726673 -1.2318882
-C 1.4455706 1.2722149 -0.6534609
-H 1.4704576 2.3538652 -0.6877412
-C 1.8983866 0.6415411 0.5639891
-H 2.4885564 1.1648788 1.3336951
-C -0.7407574 0.1972918 1.3015767
-C -0.7738948 -0.9895704 0.6272141
-C -1.9642461 0.6635817 -0.5101457
-H -0.0969102 0.3326347 2.4151987
-H -0.6535487 -2.0072860 1.1109058
-H -2.4515737 1.0631365 -1.3222345
-C -1.4280285 1.1768236 0.6272227
-H -1.6481346 2.2029982 0.7655707
-C -1.8737419 -0.8468437 -0.4296850
-H -1.3907102 -1.2346138 -1.3866518
-H -2.9280120 -1.2780637 -0.1104508
-22
--388.073059263     xinge                    runpoint      5     runisomer      10     251.797
-C 1.8690804 -0.9039547 0.4071077
-H 1.7022637 -1.3878749 1.5114480
-H 2.9966829 -1.1790685 0.0454791
-C 0.7313015 0.1402899 -1.3547111
-H 0.5236692 0.2726472 -2.4102298
-C 0.7721028 -1.0907640 -0.5813046
-H 0.7744567 -1.9250002 -1.3018617
-C 1.4505167 1.2768084 -0.6557863
-H 1.4977734 2.3702232 -0.6303546
-C 1.8900913 0.6425907 0.5621981
-H 2.5060825 1.1558704 1.3570913
-C -0.7435621 0.2088680 1.2937022
-C -0.7676381 -0.9866590 0.6210936
-C -1.9644815 0.6703719 -0.5106302
-H -0.0798851 0.3264451 2.4203471
-H -0.6718727 -2.0263393 1.1069010
-H -2.4040013 1.0730597 -1.3119570
-C -1.4300876 1.1572828 0.6245066
-H -1.6740288 2.2592557 0.7658186
-C -1.8833060 -0.8519034 -0.4086622
-H -1.3736568 -1.2168038 -1.4155715
-H -2.8928403 -1.2395044 -0.1075564
-22
--388.053475077     xinge                    runpoint      6     runisomer      10     203.269
-C 1.8635179 -0.9029567 0.4068896
-H 1.6917738 -1.3845832 1.4769058
-H 2.9933972 -1.1657545 0.0671021
-C 0.7323347 0.1397317 -1.3570361
-H 0.5092242 0.2596127 -2.3970676
-C 0.7778883 -1.0939856 -0.5784941
-H 0.8211838 -1.9810372 -1.3623207
-C 1.4550726 1.2781299 -0.6553866
-H 1.5216243 2.3832407 -0.5839655
-C 1.8823125 0.6443023 0.5590607
-H 2.5152276 1.1409690 1.3728759
-C -0.7430497 0.2201906 1.2915507
-C -0.7617570 -0.9870965 0.6143843
-C -1.9635440 0.6739938 -0.5097365
-H -0.0861658 0.3191343 2.3911923
-H -0.6897049 -2.0277450 1.0990174
-H -2.3748350 1.1038635 -1.3273540
-C -1.4339219 1.1418949 0.6207659
-H -1.6882281 2.3030721 0.7730936
-C -1.8916574 -0.8567489 -0.3897296
-H -1.3787938 -1.1992925 -1.4280040
-H -2.8488722 -1.2033929 -0.1085387
-22
--388.041257178     xinge                    runpoint      7     runisomer      10     172.637
-C 1.8600508 -0.9014476 0.4090448
-H 1.6855082 -1.3757902 1.4214071
-H 2.9653592 -1.1511015 0.0931304
-C 0.7346995 0.1412939 -1.3586136
-H 0.4892898 0.2430838 -2.3884328
-C 0.7837527 -1.0970159 -0.5782679
-H 0.8624422 -2.0259148 -1.4012484
-C 1.4591995 1.2765977 -0.6522925
-H 1.5409647 2.3892833 -0.5505156
-C 1.8753264 0.6465330 0.5550206
-H 2.5135060 1.1197700 1.3780078
-C -0.7388925 0.2303432 1.2951474
-C -0.7562949 -0.9906813 0.6072312
-C -1.9618770 0.6743911 -0.5082224
-H -0.1152154 0.3122467 2.3298872
-H -0.7058393 -2.0116802 1.0881185
-H -2.3608838 1.1521383 -1.3632625
-C -1.4397573 1.1324667 0.6163916
-H -1.6886265 2.3229276 0.7852029
-C -1.8971843 -0.8605724 -0.3740333
-H -1.4072600 -1.1827528 -1.4206626
-H -2.8151708 -1.1781025 -0.1075242
-22
--388.044856310     xinge                    runpoint      8     runisomer      10     181.238
-C 1.8584912 -0.8990645 0.4129584
-H 1.6818872 -1.3654431 1.3559707
-H 2.9178230 -1.1364911 0.1209502
-C 0.7383859 0.1447856 -1.3592709
-H 0.4639784 0.2243517 -2.3865823
-C 0.7896290 -1.1002736 -0.5810830
-H 0.8966377 -2.0525915 -1.4136377
-C 1.4628255 1.2726089 -0.6466927
-H 1.5549983 2.3860146 -0.5315178
-C 1.8692339 0.6489745 0.5504300
-H 2.5006822 1.0937549 1.3721764
-C -0.7312907 0.2386265 1.3037219
-C -0.7512921 -0.9966992 0.5997239
-C -1.9603681 0.6722164 -0.5077811
-H -0.1630380 0.3076107 2.2441835
-H -0.7189137 -1.9827512 1.0766350
-H -2.3538821 1.2074093 -1.4030122
-C -1.4474135 1.1297550 0.6119463
-H -1.6751952 2.3147717 0.8004242
-C -1.8983933 -0.8625920 -0.3623982
-H -1.4575288 -1.1688378 -1.3941503
-H -2.8118045 -1.1711812 -0.0981958
-22
--388.059058212     xinge                    runpoint      9     runisomer      10     214.438
-C 1.8582233 -0.8950885 0.4174248
-H 1.6775722 -1.3610015 1.2990242
-H 2.8620017 -1.1243488 0.1464212
-C 0.7432914 0.1499555 -1.3591288
-H 0.4343140 0.2047341 -2.3903424
-C 0.7955016 -1.1038283 -0.5869933
-H 0.9224228 -2.0583098 -1.3984891
-C 1.4658377 1.2664664 -0.6389490
-H 1.5632934 2.3731725 -0.5278265
-C 1.8639718 0.6511670 0.5455475
-H 2.4788205 1.0660576 1.3578985
-C -0.7214298 0.2446078 1.3150338
-C -0.7467413 -1.0039944 0.5918667
-C -1.9597170 0.6682676 -0.5098219
-H -0.2174493 0.3077198 2.1551834
-H -0.7276661 -1.9499963 1.0686208
-H -2.3472610 1.2589517 -1.4317178
-C -1.4563749 1.1336476 0.6081095
-H -1.6493040 2.2794793 0.8173434
-C -1.8953975 -0.8625376 -0.3548692
-H -1.5253594 -1.1602438 -1.3535852
-H -2.8424267 -1.1834766 -0.0786904
-22
--388.062823157     xinge                    runpoint      10     runisomer      10     221.528
-C 1.8581025 -0.8885483 0.4210741
-H 1.6680979 -1.3717637 1.2714988
-H 2.8157961 -1.1183959 0.1638756
-C 0.7492114 0.1564920 -1.3585595
-H 0.4023344 0.1856611 -2.3956759
-C 0.8013985 -1.1075370 -0.5957728
-H 0.9387638 -2.0431169 -1.3574343
-C 1.4680746 1.2583664 -0.6295948
-H 1.5658490 2.3527198 -0.5395194
-C 1.8593202 0.6525216 0.5405287
-H 2.4522294 1.0411657 1.3405739
-C -0.7119731 0.2479985 1.3245343
-C -0.7425532 -1.0111649 0.5835933
-C -1.9602461 0.6632419 -0.5149609
-H -0.2517342 0.3163653 2.1080812
-H -0.7312095 -1.9252883 1.0692150
-H -2.3377966 1.2990622 -1.4411827
-C -1.4659106 1.1432062 0.6054977
-H -1.6136136 2.2232981 0.8351271
-C -1.8902810 -0.8606601 -0.3504200
-H -1.6035916 -1.1612749 -1.3105849
-H -2.8902472 -1.2082306 -0.0527375
-22
--388.052090718     xinge                    runpoint      11     runisomer      10     203.213
-C 1.8566603 -0.8789457 0.4235363
-H 1.6512994 -1.4011872 1.2816056
-H 2.7982917 -1.1227255 0.1678722
-C 0.7558684 0.1640087 -1.3580238
-H 0.3706868 0.1687871 -2.3976946
-C 0.8073531 -1.1109960 -0.6069047
-H 0.9451348 -2.0105061 -1.2951263
-C 1.4693259 1.2484278 -0.6193169
-H 1.5630890 2.3285531 -0.5659143
-C 1.8549778 0.6524029 0.5354583
-H 2.4267153 1.0241870 1.3276794
-C -0.7056446 0.2486217 1.3276053
-C -0.7385666 -1.0170665 0.5748945
-C -1.9619548 0.6577442 -0.5230786
-H -0.2397030 0.3373839 2.1481246
-H -0.7292351 -1.9181387 1.0823688
-H -2.3247637 1.3231859 -1.4290378
-C -1.4752328 1.1565580 0.6043662
-H -1.5721378 2.1608435 0.8544817
-C -1.8855559 -0.8572089 -0.3473005
-H -1.6836455 -1.1780279 -1.2832138
-H -2.9347813 -1.2367990 -0.0251058
-22
--388.071932283     xinge                    runpoint      12     runisomer      10     248.578
-C 1.8530966 -0.8669996 0.4257683
-H 1.6300188 -1.4415234 1.3173522
-H 2.8155618 -1.1386177 0.1572096
-C 0.7629646 0.1720379 -1.3579192
-H 0.3419846 0.1559289 -2.3926130
-C 0.8133428 -1.1132747 -0.6194315
-H 0.9420539 -1.9703581 -1.2211816
-C 1.4693493 1.2367712 -0.6089158
-H 1.5557723 2.3055161 -0.6057254
-C 1.8507513 0.6502874 0.5305458
-H 2.4074188 1.0192960 1.3259767
-C -0.7016233 0.2468601 1.3257676
-C -0.7345927 -1.0213954 0.5660391
-C -1.9646105 0.6523155 -0.5335018
-H -0.1966525 0.3681447 2.2497464
-H -0.7220071 -1.9293597 1.1074833
-H -2.3091846 1.3296152 -1.3974628
-C -1.4836744 1.1708351 0.6043705
-H -1.5295163 2.1174101 0.8790995
-C -1.8828990 -0.8523315 -0.3440847
-H -1.7598813 -1.2156694 -1.2862416
-H -2.9627050 -1.2624646 0.0013909
-22
--388.094883981     xinge                    runpoint      13     runisomer      10     304.683
-C 1.8480270 -0.8542913 0.4288064
-H 1.6094593 -1.4803330 1.3597744
-H 2.8546226 -1.1623192 0.1365803
-C 0.7702347 0.1800330 -1.3584966
-H 0.3181948 0.1488715 -2.3788008
-C 0.8192227 -1.1125519 -0.6317816
-H 0.9317707 -1.9432186 -1.1521839
-C 1.4679014 1.2236605 -0.5992550
-H 1.5448096 2.2874794 -0.6572143
-C 1.8467765 0.6459569 0.5264278
-H 2.3959338 1.0278346 1.3374434
-C -0.6978127 0.2435105 1.3230584
-C -0.7304369 -1.0246706 0.5576387
-C -1.9678116 0.6473416 -0.5451287
-H -0.1521405 0.4012271 2.3593706
-H -0.7102545 -1.9509737 1.1387697
-H -2.2936991 1.3199414 -1.3530239
-C -1.4908329 1.1830674 0.6048048
-H -1.4886548 2.1188243 0.9143480
-C -1.8829816 -0.8465459 -0.3409503
-H -1.8314404 -1.2725079 -1.3159794
-H -2.9679282 -1.2808075 0.0258722
-22
--388.091989637     xinge                    runpoint      14     runisomer      10     300.897
-C 1.8426816 -0.8424343 0.4330964
-H 1.5938526 -1.5078125 1.3946370
-H 2.8961383 -1.1876145 0.1128859
-C 0.7774756 0.1874119 -1.3598350
-H 0.3002192 0.1491457 -2.3570703
-C 0.8247834 -1.1064880 -0.6421923
-H 0.9174062 -1.9562398 -1.1066068
-C 1.4647825 1.2096517 -0.5911986
-H 1.5310722 2.2751989 -0.7180908
-C 1.8435537 0.6395916 0.5242237
-H 2.3895612 1.0476600 1.3577681
-C -0.6932658 0.2392466 1.3216119
-C -0.7259219 -1.0276649 0.5504092
-C -1.9710103 0.6428397 -0.5564956
-H -0.1214859 0.4308686 2.4468949
-H -0.6950389 -1.9724185 1.1684314
-H -2.2828730 1.3003299 -1.3073004
-C -1.4965592 1.1924073 0.6054282
-H -1.4499618 2.1658553 0.9595197
-C -1.8860063 -0.8408478 -0.3392910
-H -1.8981356 -1.3395104 -1.3540825
-H -2.9490094 -1.2891397 0.0484922
-22
--388.073884989     xinge                    runpoint      25     runisomer      105     266.579
-C 1.8366621 -0.7556625 0.6132364
-H 1.9132552 -1.1972452 1.6104431
-H 2.8315087 -1.1362084 0.2450052
-C 0.7461678 0.0616954 -1.3910249
-H 0.3596124 0.3342376 -2.6060684
-C 0.7298275 -1.1249707 -0.3684062
-H 0.6301980 -2.0415936 -0.7648428
-C 1.2924465 1.1566028 -0.7141302
-H 1.0114157 2.2254812 -1.0828870
-C 1.8861166 0.6882649 0.4486182
-H 2.5947843 1.0209625 1.0175169
-C -0.6620576 0.1117295 1.3274850
-C -0.6530753 -1.0215416 0.3678274
-C -1.9084137 0.6969739 -0.4393435
-H -0.3750468 0.1608428 2.3400020
-H -0.7671941 -1.9813541 0.9064722
-H -2.4232934 1.3451446 -1.1741709
-C -1.3709741 1.1614306 0.7381066
-H -1.6563098 2.2230791 1.1452206
-C -1.8660347 -0.7150710 -0.5876288
-H -1.6450478 -1.1125248 -1.4596818
-H -2.8381790 -1.3162022 -0.1138701
-22
--388.052633953     xinge                    runpoint      26     runisomer      105     217.741
-C 1.8375332 -0.7607962 0.6154783
-H 1.9381204 -1.2161192 1.5895804
-H 2.7958439 -1.1499351 0.2546938
-C 0.7377377 0.0611700 -1.3898067
-H 0.3444866 0.3277900 -2.6040398
-C 0.7182337 -1.1093812 -0.3707461
-H 0.6809036 -2.0502429 -0.7271531
-C 1.2997651 1.1591848 -0.7142384
-H 1.0487521 2.1982468 -1.0572814
-C 1.8784219 0.6805380 0.4477153
-H 2.6243264 1.0280159 1.0308373
-C -0.6616349 0.1138193 1.3200839
-C -0.6444334 -1.0175439 0.3791708
-C -1.9116787 0.7002640 -0.4528417
-H -0.3824870 0.1702938 2.3245881
-H -0.7446547 -1.9780783 0.8913142
-H -2.4682365 1.3556505 -1.1489544
-C -1.3708542 1.1458096 0.7352449
-H -1.6789559 2.2628388 1.1346257
-C -1.8525357 -0.7151922 -0.5771503
-H -1.6752243 -1.0667029 -1.5125274
-H -2.8457326 -1.3383055 -0.0907562
-22
--388.060914661     xinge                    runpoint      27     runisomer      105     235.121
-C 1.8389644 -0.7670397 0.6158469
-H 1.9508036 -1.2327437 1.5772366
-H 2.7635297 -1.1655744 0.2551732
-C 0.7286487 0.0616964 -1.3904276
-H 0.3374633 0.3052980 -2.5640631
-C 0.7064369 -1.0913209 -0.3736649
-H 0.7366432 -2.0908838 -0.7060273
-C 1.3066179 1.1614962 -0.7149457
-H 1.0967478 2.1621412 -1.0269789
-C 1.8694299 0.6730171 0.4468287
-H 2.6728623 1.0614773 1.0637128
-C -0.6615307 0.1167460 1.3123969
-C -0.6367649 -1.0139854 0.3914767
-C -1.9156340 0.7059281 -0.4671360
-H -0.3821650 0.1756563 2.3229793
-H -0.7226715 -1.9756076 0.8772151
-H -2.5108384 1.3621983 -1.1199045
-C -1.3723203 1.1326473 0.7327646
-H -1.6884125 2.2741384 1.1167101
-C -1.8401077 -0.7174861 -0.5633398
-H -1.7034920 -1.0336190 -1.5943955
-H -2.8320718 -1.3445388 -0.0796871
-22
--388.079025554     xinge                    runpoint      28     runisomer      105     279.362
-C 1.8402912 -0.7738849 0.6143789
-H 1.9503862 -1.2475481 1.5761234
-H 2.7420281 -1.1849429 0.2426330
-C 0.7190680 0.0634312 -1.3926386
-H 0.3378632 0.2679914 -2.4895859
-C 0.6948483 -1.0728327 -0.3775254
-H 0.7947653 -2.1430790 -0.6955150
-C 1.3131754 1.1621262 -0.7158787
-H 1.1513493 2.1325332 -0.9977637
-C 1.8613360 0.6667448 0.4475719
-H 2.7171538 1.1086588 1.0980680
-C -0.6614926 0.1204093 1.3050815
-C -0.6301280 -1.0109061 0.4040124
-C -1.9200595 0.7135624 -0.4815528
-H -0.3747252 0.1771047 2.3327645
-H -0.7021306 -1.9766110 0.8668380
-H -2.5510304 1.3647725 -1.0891101
-C -1.3756990 1.1226921 0.7303080
-H -1.6838013 2.2545416 1.0924074
-C -1.8288249 -0.7224286 -0.5487680
-H -1.7324004 -1.0067206 -1.6768280
-H -2.7972931 -1.3346474 -0.0807678
-22
--388.086511219     xinge                    runpoint      29     runisomer      105     300.26
-C 1.8411920 -0.7809858 0.6112981
-H 1.9367042 -1.2599278 1.5851136
-H 2.7346922 -1.2086109 0.2158329
-C 0.7093465 0.0663800 -1.3956026
-H 0.3425227 0.2186783 -2.3914158
-C 0.6840363 -1.0559157 -0.3825971
-H 0.8505015 -2.1862294 -0.6905550
-C 1.3196294 1.1595124 -0.7165800
-H 1.2088031 2.1271822 -0.9758178
-C 1.8555264 0.6624185 0.4508765
-H 2.7424814 1.1596889 1.1227268
-C -0.6611841 0.1247201 1.2990928
-C -0.6245334 -1.0084373 0.4161386
-C -1.9246344 0.7225752 -0.4954181
-H -0.3622805 0.1748887 2.3470624
-H -0.6836282 -1.9826009 0.8620721
-H -2.5896198 1.3642823 -1.0592094
-C -1.3811638 1.1163036 0.7274609
-H -1.6656035 2.2060537 1.0639568
-C -1.8188785 -0.7299115 -0.5353881
-H -1.7614882 -0.9835860 -1.7395882
-H -2.7439394 -1.3100027 -0.0929437
-22
--388.086402600     xinge                    runpoint      30     runisomer      105     299.102
-C 1.8418210 -0.7882740 0.6068612
-H 1.9104700 -1.2685136 1.5998110
-H 2.7388541 -1.2348084 0.1772096
-C 0.7003021 0.0702828 -1.3971854
-H 0.3424707 0.1627042 -2.2960216
-C 0.6745807 -1.0418029 -0.3888843
-H 0.8987621 -2.2080367 -0.6888743
-C 1.3259996 1.1530667 -0.7168696
-H 1.2678874 2.1531753 -0.9638612
-C 1.8526275 0.6603610 0.4570760
-H 2.7421723 1.2080182 1.1326791
-C -0.6603070 0.1296044 1.2952986
-C -0.6199630 -1.0068294 0.4273762
-C -1.9290067 0.7322718 -0.5081273
-H -0.3473560 0.1695350 2.3583767
-H -0.6674409 -1.9930814 0.8636024
-H -2.6278189 1.3620144 -1.0327458
-C -1.3886556 1.1132806 0.7237854
-H -1.6360189 2.1365032 1.0351518
-C -1.8102530 -0.7392781 -0.5244212
-H -1.7887838 -0.9646592 -1.7727716
-H -2.6788222 -1.2747567 -0.1132381
-22
--388.075951181     xinge                    runpoint      31     runisomer      105     271.208
-C 1.8426143 -0.7958476 0.6012634
-H 1.8733694 -1.2719360 1.6143433
-H 2.7478809 -1.2600587 0.1321123
-C 0.6934354 0.0747402 -1.3936895
-H 0.3203783 0.1062915 -2.2488209
-C 0.6669668 -1.0310954 -0.3961870
-H 0.9353087 -2.2032778 -0.6900412
-C 1.3321914 1.1438758 -0.7170029
-H 1.3290361 2.1988706 -0.9596340
-C 1.8527981 0.6606282 0.4661429
-H 2.7143804 1.2493766 1.1265119
-C -0.6586912 0.1349940 1.2942106
-C -0.6163856 -1.0064091 0.4374128
-C -1.9329071 0.7419841 -0.5192109
-H -0.3320733 0.1619381 2.3614155
-H -0.6536316 -2.0056468 0.8709808
-H -2.6664223 1.3589015 -1.0115017
-C -1.3977748 1.1124625 0.7187557
-H -1.5998105 2.0637091 1.0123904
-C -1.8022856 -0.7493650 -0.5168159
-H -1.8120320 -0.9513918 -1.7729353
-H -2.6163820 -1.2377661 -0.1351091
-22
--388.060438818     xinge                    runpoint      32     runisomer      105     235.603
-C 1.8439780 -0.8037711 0.5946454
-H 1.8279787 -1.2695294 1.6232602
-H 2.7549106 -1.2808268 0.0868270
-C 0.6896896 0.0797225 -1.3832685
-H 0.2651979 0.0505281 -2.2746750
-C 0.6615549 -1.0240233 -0.4041492
-H 0.9570170 -2.1712622 -0.6946158
-C 1.3382463 1.1338131 -0.7173354
-H 1.3914743 2.2444066 -0.9592353
-C 1.8558582 0.6630906 0.4777900
-H 2.6605704 1.2812678 1.1053021
-C -0.6563126 0.1408068 1.2958924
-C -0.6137633 -1.0074731 0.4460880
-C -1.9362328 0.7511889 -0.5283772
-H -0.3177751 0.1532953 2.3541926
-H -0.6421825 -2.0169943 0.8830522
-H -2.7050218 1.3549615 -0.9961168
-C -1.4077901 1.1114938 0.7116982
-H -1.5641556 2.0181141 1.0054022
-C -1.7935123 -0.7586016 -0.5135334
-H -1.8290634 -0.9454266 -1.7403543
-H -2.5797937 -1.2128212 -0.1477315
-22
--388.049561650     xinge                    runpoint      61     runisomer      105     207.471
-C 1.8645214 -0.8447545 0.4778697
-H 1.7698337 -1.2757643 1.4646968
-H 2.7116841 -1.0006272 -0.1168550
-C 0.7623960 0.2062730 -1.3554731
-H 0.4169861 0.3804710 -2.4065631
-C 0.6222602 -1.0837674 -0.5294172
-H 0.7905701 -2.0711779 -0.8797337
-C 1.5438466 1.1785745 -0.7246100
-H 1.6004445 2.1585855 -0.9345815
-C 1.7642888 0.6013764 0.5796465
-H 2.5165875 1.1871040 1.3598228
-C -0.6521866 0.2943323 1.3197257
-C -0.6980296 -0.9800535 0.5176029
-C -1.9105886 0.5902959 -0.4659405
-H -0.3041561 0.2280302 2.3697417
-H -0.6207719 -1.8687222 1.1352205
-H -2.1919566 1.1701272 -1.3063806
-C -1.4390506 1.1825495 0.6057818
-H -1.6424747 2.3299606 0.8859176
-C -1.8802278 -0.8980130 -0.4302772
-H -1.8759605 -1.0343523 -1.4594401
-H -2.8968018 -1.5262045 -0.0490147
-22
--388.069719869     xinge                    runpoint      62     runisomer      105     254.344
-C 1.8609254 -0.8440134 0.4740546
-H 1.7710820 -1.2814510 1.4581378
-H 2.6856442 -1.0275884 -0.1410823
-C 0.7736496 0.2091838 -1.3752480
-H 0.4301469 0.3149871 -2.3276778
-C 0.6196269 -1.0698900 -0.5210219
-H 0.8065925 -2.1376782 -0.9080504
-C 1.5381940 1.1781835 -0.7132891
-H 1.6154165 2.2016806 -0.8936484
-C 1.7598088 0.5957839 0.5798780
-H 2.5392497 1.2203735 1.3338633
-C -0.6466251 0.2941161 1.3272712
-C -0.6963429 -0.9808912 0.5148127
-C -1.9108743 0.5893265 -0.4685020
-H -0.3121747 0.2187214 2.3826057
-H -0.6056180 -1.8560840 1.1612858
-H -2.1998302 1.1674294 -1.3097590
-C -1.4428371 1.1881529 0.5978037
-H -1.5948732 2.2655436 0.8579354
-C -1.8867178 -0.9020094 -0.4191062
-H -1.8832556 -1.0296505 -1.5372310
-H -2.8781275 -1.5112895 -0.0342327
-22
--388.078882705     xinge                    runpoint      63     runisomer      105     276.461
-C 1.8548834 -0.8428664 0.4701010
-H 1.7757089 -1.2963316 1.4517759
-H 2.6784555 -1.0650477 -0.1688116
-C 0.7857774 0.2113151 -1.3932259
-H 0.4323060 0.2505995 -2.2748189
-C 0.6185708 -1.0561284 -0.5115358
-H 0.8113802 -2.1877690 -0.9388180
-C 1.5308564 1.1749831 -0.7004342
-H 1.6330042 2.2596295 -0.8601255
-C 1.7576793 0.5938599 0.5814821
-H 2.5391013 1.2373844 1.2920322
-C -0.6401444 0.2925327 1.3351652
-C -0.6931420 -0.9827157 0.5116595
-C -1.9129218 0.5881851 -0.4726107
-H -0.3251067 0.2147285 2.3881491
-H -0.5923073 -1.8460711 1.1857313
-H -2.2173545 1.1669658 -1.3211845
-C -1.4456813 1.1961280 0.5926378
-H -1.5432479 2.1928925 0.8257937
-C -1.8952075 -0.9058143 -0.4087019
-H -1.8816028 -1.0405249 -1.6059685
-H -2.8391754 -1.4786979 -0.0253873
-22
--388.066599432     xinge                    runpoint      64     runisomer      105     249.191
-C 1.8470380 -0.8416777 0.4658034
-H 1.7833587 -1.3194475 1.4446850
-H 2.6841036 -1.1099622 -0.1953156
-C 0.7998749 0.2124449 -1.4058724
-H 0.4093151 0.1908344 -2.2856014
-C 0.6191691 -1.0436068 -0.5015651
-H 0.8037853 -2.2099013 -0.9662969
-C 1.5219926 1.1708851 -0.6868701
-H 1.6508971 2.3112505 -0.8311720
-C 1.7578954 0.5955499 0.5844504
-H 2.5168513 1.2374596 1.2374832
-C -0.6331307 0.2898267 1.3427493
-C -0.6883969 -0.9855022 0.5084586
-C -1.9167390 0.5870513 -0.4782441
-H -0.3419412 0.2157929 2.3884295
-H -0.5813434 -1.8379189 1.2058306
-H -2.2430598 1.1666462 -1.3374861
-C -1.4470074 1.2035590 0.5897185
-H -1.4922983 2.1436971 0.7963962
-C -1.9049607 -0.9092389 -0.4004479
-H -1.8726617 -1.0642263 -1.6499154
-H -2.7871052 -1.4331673 -0.0210440
-22
--388.090057846     xinge                    runpoint      25     runisomer      109     311.248
-C 1.8359853 -0.7579237 0.5897253
-H 1.7228475 -1.3278769 1.5165520
-H 2.6612859 -1.3065242 0.2329521
-C 0.6730124 0.1959290 -1.3195539
-H 0.4197930 0.2769204 -2.2426923
-C 0.7051607 -1.0460097 -0.3995043
-H 0.8477783 -1.9907132 -1.1498485
-C 1.4757883 1.1068622 -0.7411332
-H 1.7284429 2.0642001 -1.4848930
-C 1.9320389 0.7681236 0.5001203
-H 2.6342788 1.2296287 1.2231563
-C -0.7014003 0.1118158 1.3125638
-C -0.7230096 -1.0864836 0.3631510
-C -2.0391672 0.6758027 -0.4164971
-H -0.2583402 0.1332094 2.3042283
-H -0.7422128 -2.0768275 0.8391604
-H -2.4938179 1.1415637 -1.3388247
-C -1.3066082 1.1245151 0.6716139
-H -1.4502496 2.1337174 1.0599361
-C -1.8960659 -0.7684303 -0.5057858
-H -1.6566810 -1.4439463 -1.5434601
-H -2.8852111 -1.0812775 -0.0674791
-22
--388.068043007     xinge                    runpoint      26     runisomer      109     259.277
-C 1.8292689 -0.7679731 0.5787403
-H 1.7905626 -1.3157527 1.5071146
-H 2.6418046 -1.2952974 0.2575896
-C 0.6661088 0.2060696 -1.3186156
-H 0.4371170 0.1700663 -2.2729006
-C 0.6966181 -1.0443525 -0.3861066
-H 0.8650847 -1.9984981 -1.1646916
-C 1.4713986 1.1135479 -0.7426620
-H 1.7733640 2.0571318 -1.4985282
-C 1.9374800 0.7641363 0.5080100
-H 2.6133651 1.2691709 1.1568480
-C -0.7109270 0.1149499 1.3093674
-C -0.7210310 -1.0958747 0.3614287
-C -2.0285325 0.6829138 -0.4135639
-H -0.2578670 0.1336888 2.3053501
-H -0.7359389 -2.0706579 0.8294622
-H -2.4919647 1.0876713 -1.3398736
-C -1.3102437 1.1223048 0.6725575
-H -1.4620874 2.1249003 1.0535120
-C -1.8851464 -0.7615968 -0.5027265
-H -1.6558742 -1.4271716 -1.5405842
-H -2.8617087 -1.1013978 -0.0841731
-22
--388.063657813     xinge                    runpoint      27     runisomer      109     246.623
-C 1.8210789 -0.7770943 0.5681780
-H 1.8481506 -1.2989251 1.5096711
-H 2.6522551 -1.2912664 0.2631584
-C 0.6601573 0.2139405 -1.3138947
-H 0.4406368 0.0616998 -2.3476597
-C 0.6871145 -1.0432773 -0.3758881
-H 0.8764222 -1.9871500 -1.1568643
-C 1.4683345 1.1238162 -0.7463593
-H 1.8111701 2.0315909 -1.4851749
-C 1.9429059 0.7585297 0.5161760
-H 2.5952591 1.3157421 1.0936902
-C -0.7188580 0.1157995 1.3072742
-C -0.7181289 -1.1048113 0.3616647
-C -2.0169870 0.6901992 -0.4136427
-H -0.2591693 0.1345599 2.3025637
-H -0.7327735 -2.0673449 0.8241530
-H -2.4891140 1.0424689 -1.3279063
-C -1.3160140 1.1224448 0.6734418
-H -1.4696790 2.1182469 1.0481003
-C -1.8744154 -0.7577627 -0.5016804
-H -1.6672086 -1.3879637 -1.5180921
-H -2.8332414 -1.1290606 -0.1018059
-22
--388.074332478     xinge                    runpoint      28     runisomer      109     271.958
-C 1.8120799 -0.7849612 0.5584714
-H 1.8929717 -1.2790894 1.5251489
-H 2.6908757 -1.2937573 0.2480324
-C 0.6542145 0.2191184 -1.3086674
-H 0.4409648 -0.0429976 -2.4278667
-C 0.6768053 -1.0427536 -0.3688777
-H 0.8807404 -1.9571927 -1.1269004
-C 1.4668100 1.1370809 -0.7517720
-H 1.8407638 1.9906749 -1.4470638
-C 1.9473140 0.7511256 0.5232094
-H 2.5883549 1.3729313 1.0429236
-C -0.7250068 0.1141971 1.3065017
-C -0.7143186 -1.1127787 0.3637498
-C -2.0045682 0.6969393 -0.4165307
-H -0.2626808 0.1360084 2.2954564
-H -0.7332157 -2.0709839 0.8254706
-H -2.4882749 1.0111768 -1.3089514
-C -1.3237761 1.1249581 0.6743578
-H -1.4730600 2.1163895 1.0451515
-C -1.8638350 -0.7568076 -0.5025677
-H -1.6886032 -1.3290197 -1.4802614
-H -2.8032810 -1.1631628 -0.1183300
-22
--388.070544621     xinge                    runpoint      52     runisomer      110     254.665
-C 1.9456324 -0.8432569 0.4853527
-H 1.7767018 -1.4920659 1.3918428
-H 2.8416535 -1.3348735 -0.0173161
-C 0.7515400 0.2003592 -1.3948914
-H 0.1326351 0.4844965 -2.1737871
-C 0.8247973 -1.1266864 -0.6834294
-H 0.7966755 -2.0298127 -1.0933884
-C 1.3598357 1.2061220 -0.5358703
-H 1.2718545 2.1679172 -0.5181824
-C 1.9536866 0.6215169 0.5702387
-H 2.6056897 1.1196642 1.3481976
-C -0.6778471 0.2605833 1.2751859
-C -0.8933729 -1.0282207 0.6699150
-C -1.9492036 0.6637266 -0.5113307
-H 0.0896133 0.4349092 2.0055502
-H -0.6075028 -2.0076722 1.0651674
-H -2.4623374 1.2253570 -1.3751627
-C -1.3591679 1.2250821 0.5461363
-H -1.5393128 2.2798855 0.7078750
-C -1.9909863 -0.8956647 -0.4132960
-H -1.6605110 -1.3642545 -1.5418561
-H -2.8304428 -1.2460412 0.1057947
-22
--388.064770984     xinge                    runpoint      51     runisomer      110     243.404
-C 1.9394775 -0.8423581 0.4864288
-H 1.7837183 -1.5002055 1.3532036
-H 2.8076368 -1.3203054 -0.0251229
-C 0.7386579 0.2115494 -1.3943669
-H 0.1955025 0.4621174 -2.1437453
-C 0.8217233 -1.1265542 -0.6743656
-H 0.8212749 -2.0930961 -1.1188105
-C 1.3731042 1.2003160 -0.5337523
-H 1.2892790 2.2564975 -0.5416981
-C 1.9491436 0.6263175 0.5628406
-H 2.5812650 1.1127411 1.3482719
-C -0.6775391 0.2503913 1.2853158
-C -0.8861365 -1.0207795 0.6713872
-C -1.9429768 0.6594091 -0.5153094
-H 0.0837112 0.3960253 1.9803961
-H -0.6195618 -2.0506703 1.0851978
-H -2.4809461 1.2549510 -1.4112139
-C -1.3562054 1.2210531 0.5338217
-H -1.5710150 2.3026524 0.7610937
-C -1.9966864 -0.8939225 -0.4109521
-H -1.6726039 -1.3524699 -1.5013531
-H -2.7754851 -1.2528646 0.0822837
diff --git a/scripts/TrajectoriesPreparation/Subsection/TDD_r2p_1_Subsection/r_p_total_dele_P1.xyz b/scripts/TrajectoriesPreparation/Subsection/TDD_r2p_1_Subsection/r_p_total_dele_P1.xyz
deleted file mode 100644
index ca0c06b..0000000
--- a/scripts/TrajectoriesPreparation/Subsection/TDD_r2p_1_Subsection/r_p_total_dele_P1.xyz
+++ /dev/null
@@ -1,30024 +0,0 @@
-22
--388.110752163     xinge                    runpoint      117     runisomer      10     353.621
-C 2.6558417 -0.7096572 0.2224233
-H 2.1696093 -1.3445350 1.1007851
-H 3.7913311 -0.9182223 0.3640941
-C 1.6659683 0.0512055 -1.6852623
-H 1.3307301 0.2346687 -2.7293579
-C 2.1040593 -1.0542077 -1.1347156
-H 1.8758160 -1.9418233 -1.4388767
-C 1.8535076 1.3246762 -0.8692299
-H 1.8168325 2.4090418 -1.2499776
-C 2.3864054 0.8768782 0.2861320
-H 2.4922946 1.5129516 1.2145937
-C -1.6313560 -0.1110845 1.7117413
-C -2.3395872 -1.1785959 1.1412920
-C -2.2165520 0.7498475 -0.2810284
-H -1.2875499 -0.2925022 2.7314328
-H -2.4388008 -2.2135358 1.6070948
-H -2.3629782 1.4828565 -1.1970034
-C -1.7247981 1.0216468 0.8650240
-H -1.3362114 1.9041826 1.1332201
-C -2.7463137 -0.7190972 -0.2767189
-H -2.3808443 -1.6389609 -0.9580388
-H -3.7584467 -0.5613403 -0.3386817
-22
--388.123538020     xinge                    runpoint      116     runisomer      10     380.077
-C 2.6505905 -0.7055256 0.2262602
-H 2.1737344 -1.3319679 1.0405526
-H 3.7278162 -0.8974356 0.3570666
-C 1.6457696 0.0626354 -1.6709474
-H 1.3418937 0.2167972 -2.7395083
-C 2.0908635 -1.0612552 -1.1328842
-H 1.8423595 -1.9313366 -1.4305448
-C 1.8522761 1.3151148 -0.8634770
-H 1.8056524 2.3559450 -1.2690784
-C 2.3826442 0.8749674 0.2940894
-H 2.4844385 1.5244362 1.1730551
-C -1.6308841 -0.1136338 1.6951614
-C -2.3197573 -1.1799087 1.1545742
-C -2.2163215 0.7592936 -0.2832470
-H -1.2540077 -0.3244588 2.7871535
-H -2.4311534 -2.1981602 1.5677240
-H -2.3963126 1.4726019 -1.1911476
-C -1.7094107 1.0154057 0.8585670
-H -1.3710577 1.9288613 1.0802371
-C -2.7331111 -0.7148739 -0.2890486
-H -2.3401423 -1.5982574 -0.9078213
-H -3.7366588 -0.5916040 -0.3400940
-22
--388.111623103     xinge                    runpoint      115     runisomer      10     352.614
-C 2.6444689 -0.7006770 0.2309887
-H 2.1799287 -1.3110093 0.9752207
-H 3.6642655 -0.8756263 0.3474480
-C 1.6253948 0.0764035 -1.6591110
-H 1.3501384 0.1927547 -2.7402606
-C 2.0789034 -1.0634054 -1.1283191
-H 1.7985482 -1.9833121 -1.4443199
-C 1.8517884 1.3043939 -0.8582397
-H 1.7899469 2.2930265 -1.2819731
-C 2.3787810 0.8724749 0.3027358
-H 2.4826021 1.5310320 1.1299582
-C -1.6310455 -0.1197913 1.6815464
-C -2.2994436 -1.1798490 1.1670689
-C -2.2180095 0.7673707 -0.2907605
-H -1.2232074 -0.3429742 2.8222237
-H -2.4233127 -2.1761035 1.5254113
-H -2.4262150 1.4494845 -1.1666350
-C -1.6930131 1.0089945 0.8538350
-H -1.3921138 1.9878495 1.0392492
-C -2.7166821 -0.7116171 -0.2999732
-H -2.3044828 -1.5400923 -0.8591607
-H -3.7504420 -0.6245222 -0.3471444
-22
--388.091999424     xinge                    runpoint      114     runisomer      10     306.686
-C 2.6363798 -0.6942250 0.2352892
-H 2.1801008 -1.2917188 0.9200798
-H 3.6224136 -0.8567163 0.3375964
-C 1.6051489 0.0913923 -1.6497625
-H 1.3542030 0.1650557 -2.7311216
-C 2.0673248 -1.0627926 -1.1221476
-H 1.7531194 -2.0643157 -1.4685700
-C 1.8519244 1.2918663 -0.8533228
-H 1.7696393 2.2332920 -1.2916412
-C 2.3746643 0.8689488 0.3111908
-H 2.4885344 1.5390752 1.0959215
-C -1.6309127 -0.1291168 1.6722402
-C -2.2791710 -1.1779340 1.1775776
-C -2.2214881 0.7734342 -0.3025883
-H -1.1984187 -0.3464337 2.8286002
-H -2.4156811 -2.1588500 1.4865673
-H -2.4528002 1.4198251 -1.1299600
-C -1.6754326 1.0041869 0.8504748
-H -1.4047950 2.0618223 1.0084316
-C -2.6985251 -0.7081362 -0.3085074
-H -2.2679141 -1.4787970 -0.8234607
-H -3.7870726 -0.6614317 -0.3594067
-22
--388.092971503     xinge                    runpoint      113     runisomer      10     306.745
-C 2.6257446 -0.6851805 0.2378243
-H 2.1649464 -1.2864180 0.8913538
-H 3.6194255 -0.8438749 0.3294086
-C 1.5853330 0.1063581 -1.6427195
-H 1.3525189 0.1366127 -2.7141802
-C 2.0552054 -1.0616331 -1.1155481
-H 1.7156685 -2.1403580 -1.4913374
-C 1.8525761 1.2769305 -0.8484064
-H 1.7444263 2.1907396 -1.3021710
-C 2.3701707 0.8640090 0.3187591
-H 2.5037023 1.5541810 1.0792357
-C -1.6296489 -0.1406842 1.6679970
-C -2.2595138 -1.1740025 1.1850394
-C -2.2262466 0.7766612 -0.3168133
-H -1.1810544 -0.3349563 2.8043296
-H -2.4089586 -2.1571115 1.4561639
-H -2.4783479 1.3942339 -1.0937655
-C -1.6567554 1.0026905 0.8478140
-H -1.4137206 2.1289629 0.9862212
-C -2.6810538 -0.7029438 -0.3136201
-H -2.2210689 -1.4328052 -0.8137606
-H -3.8263601 -0.7030522 -0.3760334
-22
--388.102681242     xinge                    runpoint      112     runisomer      10     328.819
-C 2.6132016 -0.6734585 0.2382361
-H 2.1314105 -1.3002815 0.8953998
-H 3.6520754 -0.8371858 0.3230426
-C 1.5662245 0.1200263 -1.6376409
-H 1.3433910 0.1103339 -2.6937565
-C 2.0420024 -1.0609084 -1.1092556
-H 1.6912502 -2.1928073 -1.5058238
-C 1.8535890 1.2596606 -0.8433574
-H 1.7143587 2.1729782 -1.3153917
-C 2.3652985 0.8577183 0.3253681
-H 2.5284236 1.5766769 1.0809779
-C -1.6264784 -0.1531371 1.6691199
-C -2.2411673 -1.1687623 1.1886676
-C -2.2314668 0.7761731 -0.3310041
-H -1.1711794 -0.3098944 2.7516210
-H -2.4031126 -2.1737212 1.4357854
-H -2.5073273 1.3858495 -1.0742120
-C -1.6374065 1.0053258 0.8449985
-H -1.4207240 2.1749970 0.9721901
-C -2.6660445 -0.6954317 -0.3148692
-H -2.1580517 -1.4118098 -0.8364131
-H -3.8523817 -0.7486565 -0.3961891
-22
--388.101447944     xinge                    runpoint      111     runisomer      10     326.455
-C 2.5999408 -0.6603146 0.2374737
-H 2.0869921 -1.3255088 0.9237008
-H 3.7001833 -0.8342707 0.3176102
-C 1.5480457 0.1312092 -1.6341148
-H 1.3252374 0.0887236 -2.6753628
-C 2.0274662 -1.0608240 -1.1036614
-H 1.6816115 -2.2136530 -1.5088833
-C 1.8546773 1.2411763 -0.8384711
-H 1.6808847 2.1764158 -1.3281172
-C 2.3602233 0.8506688 0.3315886
-H 2.5612473 1.6005903 1.0948840
-C -1.6208034 -0.1648435 1.6753332
-C -2.2249159 -1.1638082 1.1879612
-C -2.2363924 0.7716838 -0.3433354
-H -1.1668600 -0.2738483 2.6779922
-H -2.3967956 -2.2016175 1.4239717
-H -2.5431678 1.4022519 -1.0804612
-C -1.6179742 1.0121038 0.8412737
-H -1.4258704 2.1931233 0.9663016
-C -2.6537575 -0.6866613 -0.3129539
-H -2.0844523 -1.4072288 -0.8842171
-H -3.8560158 -0.7965428 -0.4190622
-22
--388.093885540     xinge                    runpoint      110     runisomer      10     310.707
-C 2.5868442 -0.6474722 0.2368713
-H 2.0431959 -1.3491352 0.9620762
-H 3.7431697 -0.8326240 0.3124511
-C 1.5309423 0.1389122 -1.6318036
-H 1.2969337 0.0736514 -2.6637800
-C 2.0115236 -1.0612663 -1.0989189
-H 1.6867474 -2.2005432 -1.4993820
-C 1.8554412 1.2232138 -0.8342808
-H 1.6469168 2.1904034 -1.3340700
-C 2.3552409 0.8436656 0.3382089
-H 2.5993377 1.6175876 1.1121055
-C -1.6125284 -0.1741960 1.6853692
-C -2.2114224 -1.1608934 1.1826530
-C -2.2407674 0.7641317 -0.3534764
-H -1.1620471 -0.2307662 2.6002345
-H -2.3880939 -2.2295653 1.4181720
-H -2.5837572 1.4376524 -1.1058786
-C -1.5990590 1.0224700 0.8361218
-H -1.4283833 2.1820447 0.9684302
-C -2.6434811 -0.6783839 -0.3091640
-H -2.0124960 -1.4033385 -0.9429100
-H -3.8334918 -0.8446026 -0.4438312
-22
--388.099984267     xinge                    runpoint      109     runisomer      10     324.601
-C 2.5744010 -0.6363048 0.2373861
-H 2.0087658 -1.3613746 0.9992915
-H 3.7677188 -0.8306515 0.3074005
-C 1.5149559 0.1423990 -1.6305866
-H 1.2582269 0.0663796 -2.6609361
-C 1.9942384 -1.0619389 -1.0949991
-H 1.7054307 -2.1551658 -1.4776882
-C 1.8554882 1.2074292 -0.8311928
-H 1.6157341 2.2043430 -1.3277807
-C 2.3506564 0.8373970 0.3458247
-H 2.6394526 1.6210428 1.1253819
-C -1.6024361 -0.1800187 1.6966015
-C -2.2009628 -1.1611495 1.1727812
-C -2.2447301 0.7552154 -0.3619839
-H -1.1441210 -0.1850017 2.5473873
-H -2.3755797 -2.2482879 1.4160357
-H -2.6228449 1.4780656 -1.1355523
-C -1.5812339 1.0354224 0.8292430
-H -1.4269775 2.1455502 0.9783213
-C -2.6343819 -0.6719769 -0.3046316
-H -1.9522500 -1.3892989 -1.0000752
-H -3.7851697 -0.8907902 -0.4697586
-22
--388.110954315     xinge                    runpoint      108     runisomer      10     350.662
-C 2.5628544 -0.6276857 0.2395053
-H 1.9884516 -1.3572083 1.0286397
-H 3.7672849 -0.8276497 0.3025849
-C 1.5000266 0.1412351 -1.6305930
-H 1.2100127 0.0676920 -2.6649930
-C 1.9758313 -1.0622209 -1.0916579
-H 1.7348995 -2.0848375 -1.4462534
-C 1.8545255 1.1950108 -0.8293126
-H 1.5899816 2.2111473 -1.3064607
-C 2.3466835 0.8323027 0.3546636
-H 2.6787310 1.6076187 1.1305191
-C -1.5917980 -0.1819261 1.7061656
-C -2.1933327 -1.1648089 1.1587628
-C -2.2484281 0.7465586 -0.3693472
-H -1.0993237 -0.1387880 2.5468581
-H -2.3587727 -2.2528832 1.4157435
-H -2.6546234 1.5108419 -1.1573059
-C -1.5650512 1.0494472 0.8204590
-H -1.4197953 2.0939826 0.9959706
-C -2.6257054 -0.6682459 -0.3001335
-H -1.9091532 -1.3605904 -1.0475502
-H -3.7155295 -0.9336137 -0.4964511
-22
--388.115388925     xinge                    runpoint      107     runisomer      10     366.409
-C 2.5522696 -0.6220770 0.2433745
-H 1.9840204 -1.3352185 1.0468476
-H 3.7402249 -0.8236105 0.2982493
-C 1.4860118 0.1353319 -1.6320812
-H 1.1542949 0.0778164 -2.6713558
-C 1.9567554 -1.0607441 -1.0883137
-H 1.7700083 -2.0073916 -1.4113159
-C 1.8523886 1.1865895 -0.8284590
-H 1.5712553 2.2076473 -1.2700269
-C 2.3434032 0.8285556 0.3645489
-H 2.7151782 1.5773838 1.1264590
-C -1.5808037 -0.1801325 1.7136522
-C -2.1879396 -1.1713293 1.1413355
-C -2.2518722 0.7393981 -0.3757144
-H -1.0304330 -0.0930905 2.5934147
-H -2.3381356 -2.2429626 1.4160649
-H -2.6756116 1.5280714 -1.1646644
-C -1.5510549 1.0624138 0.8096091
-H -1.4042088 2.0458542 1.0224379
-C -2.6165926 -0.6675235 -0.2961385
-H -1.8849705 -1.3167070 -1.0806023
-H -3.6340769 -0.9728634 -0.5243403
-22
--388.129723121     xinge                    runpoint      106     runisomer      10     400.607
-C 2.5425345 -0.6195858 0.2489059
-H 1.9950125 -1.2966816 1.0532730
-H 3.6891045 -0.8191812 0.2946745
-C 1.4727175 0.1249998 -1.6352638
-H 1.0938236 0.0961911 -2.6747044
-C 1.9376807 -1.0550214 -1.0839358
-H 1.8034054 -1.9557820 -1.3843702
-C 1.8490341 1.1822281 -0.8282263
-H 1.5599256 2.1943921 -1.2206971
-C 2.3407300 0.8260502 0.3749115
-H 2.7481096 1.5337102 1.1152228
-C -1.5685601 -0.1749826 1.7205167
-C -2.1839499 -1.1795958 1.1214189
-C -2.2549778 0.7345694 -0.3809861
-H -0.9555218 -0.0511958 2.6573956
-H -2.3149103 -2.2223711 1.4165172
-H -2.6844644 1.5261247 -1.1556525
-C -1.5397260 1.0719989 0.7965412
-H -1.3772755 2.0229726 1.0600816
-C -2.6059419 -0.6697135 -0.2928398
-H -1.8788285 -1.2594262 -1.0969708
-H -3.5556707 -1.0104308 -0.5552658
-22
--388.137064971     xinge                    runpoint      105     runisomer      10     415.828
-C 2.5332895 -0.6199285 0.2557913
-H 2.0187108 -1.2455513 1.0500708
-H 3.6215601 -0.8158225 0.2921204
-C 1.4599180 0.1109967 -1.6402038
-H 1.0316186 0.1213135 -2.6707151
-C 1.9191080 -1.0428214 -1.0775182
-H 1.8302750 -1.9625546 -1.3765918
-C 1.8445405 1.1814340 -0.8280420
-H 1.5549458 2.1758318 -1.1626747
-C 2.3384041 0.8243989 0.3848438
-H 2.7786510 1.4831213 1.1018884
-C -1.5544640 -0.1669617 1.7276666
-C -2.1804173 -1.1881106 1.0999971
-C -2.2576285 0.7325055 -0.3849159
-H -0.8905606 -0.0169606 2.7144544
-H -2.2908425 -2.1986505 1.4175681
-H -2.6815802 1.5049821 -1.1316913
-C -1.5312575 1.0771295 0.7814133
-H -1.3380088 2.0337779 1.1092697
-C -2.5926821 -0.6743505 -0.2901874
-H -1.8874827 -1.1921464 -1.0966348
-H -3.4967194 -1.0499458 -0.5922185
-22
--388.116439075     xinge                    runpoint      104     runisomer      10     366.076
-C 2.5238382 -0.6223367 0.2634259
-H 2.0494346 -1.1890879 1.0433690
-H 3.5520877 -0.8161227 0.2907173
-C 1.4473432 0.0945531 -1.6468171
-H 0.9705105 0.1508245 -2.6569870
-C 1.9010106 -1.0256035 -1.0691642
-H 1.8527149 -2.0201753 -1.3857000
-C 1.8391175 1.1832086 -0.8272376
-H 1.5537269 2.1604167 -1.1016316
-C 2.3360204 0.8230231 0.3932447
-H 2.8098123 1.4342069 1.0937264
-C -1.5385293 -0.1567263 1.7350562
-C -2.1764187 -1.1952972 1.0780176
-C -2.2596695 0.7331645 -0.3871100
-H -0.8443374 0.0072086 2.7517750
-H -2.2677300 -2.1811404 1.4204775
-H -2.6692916 1.4685612 -1.0977038
-C -1.5253486 1.0787624 0.7650838
-H -1.2896754 2.0645980 1.1637255
-C -2.5766070 -0.6808619 -0.2880482
-H -1.9048750 -1.1199742 -1.0825103
-H -3.4657831 -1.0934468 -0.6367442
-22
--388.089977416     xinge                    runpoint      103     runisomer      10     301.449
-C 2.5132092 -0.6255686 0.2707965
-H 2.0781552 -1.1380523 1.0444781
-H 3.5015518 -0.8237587 0.2903056
-C 1.4346864 0.0772580 -1.6549252
-H 0.9127403 0.1818405 -2.6333261
-C 1.8833732 -1.0075738 -1.0596851
-H 1.8733993 -2.0917897 -1.4000967
-C 1.8330543 1.1862888 -0.8251916
-H 1.5526987 2.1586445 -1.0433763
-C 2.3331928 0.8214006 0.3991564
-H 2.8449721 1.3945330 1.0972014
-C -1.5211156 -0.1449725 1.7421433
-C -2.1711725 -1.1999528 1.0564061
-C -2.2608407 0.7359099 -0.3869186
-H -0.8206082 0.0203461 2.7638884
-H -2.2468398 -2.1768341 1.4262336
-H -2.6526234 1.4259298 -1.0632442
-C -1.5213568 1.0785828 0.7488705
-H -1.2381420 2.0948892 1.2130635
-C -2.5589253 -0.6888181 -0.2863463
-H -1.9213661 -1.0500166 -1.0619671
-H -3.4580146 -1.1379873 -0.6859201
-22
--388.083358543     xinge                    runpoint      102     runisomer      10     282.351
-C 2.5007518 -0.6283399 0.2766979
-H 2.0949473 -1.1037207 1.0671950
-H 3.4876689 -0.8418987 0.2902775
-C 1.4216535 0.0607984 -1.6642754
-H 0.8596212 0.2114460 -2.6016792
-C 1.8664469 -0.9923131 -1.0495735
-H 1.8920158 -2.1489260 -1.4109677
-C 1.8265636 1.1896967 -0.8215279
-H 1.5490808 2.1773948 -0.9919041
-C 2.3298521 0.8193796 0.4021864
-H 2.8846329 1.3668166 1.1136293
-C -1.5027302 -0.1323457 1.7482073
-C -2.1640790 -1.2016431 1.0361611
-C -2.2607285 0.7395285 -0.3834013
-H -0.8200483 0.0224675 2.7495672
-H -2.2286286 -2.1862417 1.4339633
-H -2.6394615 1.3912474 -1.0426751
-C -1.5185807 1.0778481 0.7340480
-H -1.1888730 2.1106472 1.2482750
-C -2.5417250 -0.6978312 -0.2849028
-H -1.9240325 -0.9906654 -1.0475269
-H -3.4613697 -1.1774857 -0.7335602
-22
--388.088188964     xinge                    runpoint      101     runisomer      10     291.585
-C 2.4869010 -0.6301957 0.2806132
-H 2.0953978 -1.0907972 1.1173332
-H 3.5097395 -0.8701618 0.2897886
-C 1.4080534 0.0466569 -1.6744994
-H 0.8113132 0.2371875 -2.5658086
-C 1.8505342 -0.9820182 -1.0389494
-H 1.9070319 -2.1779224 -1.4139968
-C 1.8196340 1.1932812 -0.8162028
-H 1.5426532 2.2142478 -0.9485975
-C 2.3263795 0.8172151 0.4026370
-H 2.9246898 1.3484516 1.1379560
-C -1.4839910 -0.1194272 1.7524024
-C -2.1547068 -1.2006755 1.0183804
-C -2.2590190 0.7427922 -0.3758017
-H -0.8405993 0.0144085 2.7113077
-H -2.2129717 -2.2034606 1.4405674
-H -2.6371926 1.3774397 -1.0494479
-C -1.5163772 1.0772546 0.7216597
-H -1.1457746 2.1056362 1.2636165
-C -2.5269176 -0.7075196 -0.2835385
-H -1.9012918 -0.9482238 -1.0518978
-H -3.4647418 -1.2066694 -0.7737111
-22
--388.086080486     xinge                    runpoint      100     runisomer      10     287.374
-C 2.4728453 -0.6317953 0.2833337
-H 2.0836220 -1.0942980 1.1850839
-H 3.5497260 -0.9042750 0.2883399
-C 1.3938737 0.0358755 -1.6850511
-H 0.7668103 0.2574299 -2.5306107
-C 1.8358113 -0.9778112 -1.0278666
-H 1.9169149 -2.1740573 -1.4074290
-C 1.8120557 1.1976163 -0.8093992
-H 1.5353822 2.2588874 -0.9133817
-C 2.3234002 0.8152922 0.4011958
-H 2.9585694 1.3347875 1.1622516
-C -1.4657447 -0.1067785 1.7535894
-C -2.1427524 -1.1977169 1.0041223
-C -2.2560472 0.7454294 -0.3645645
-H -0.8762715 -0.0020185 2.6572239
-H -2.1995359 -2.2202393 1.4421810
-H -2.6459679 1.3848272 -1.0843456
-C -1.5141588 1.0771426 0.7125462
-H -1.1112441 2.0788827 1.2562598
-C -2.5152971 -0.7177292 -0.2827957
-H -1.8514801 -0.9231043 -1.0770392
-H -3.4607205 -1.2225950 -0.8023607
-22
--388.082975889     xinge                    runpoint      99     runisomer      10     281.382
-C 2.4596655 -0.6341272 0.2862561
-H 2.0669788 -1.1055435 1.2531257
-H 3.5877133 -0.9390725 0.2859973
-C 1.3793167 0.0289483 -1.6951943
-H 0.7243634 0.2713913 -2.5010029
-C 1.8222675 -0.9799657 -1.0165107
-H 1.9204432 -2.1376456 -1.3909025
-C 1.8035838 1.2034328 -0.8013847
-H 1.5296220 2.2996309 -0.8859929
-C 2.3214895 0.8138728 0.3985690
-H 2.9804317 1.3221316 1.1796667
-C -1.4492510 -0.0949891 1.7500272
-C -2.1280263 -1.1934099 0.9942106
-C -2.2527924 0.7481003 -0.3514406
-H -0.9150575 -0.0238863 2.6046719
-H -2.1879375 -2.2297863 1.4359144
-H -2.6583679 1.4014636 -1.1340018
-C -1.5114141 1.0776046 0.7073374
-H -1.0862174 2.0332327 1.2259383
-C -2.5064335 -0.7284469 -0.2840344
-H -1.7842934 -0.9112166 -1.1120933
-H -3.4453453 -1.2244478 -0.8174963
-22
--388.088491499     xinge                    runpoint      98     runisomer      10     292.433
-C 2.4480332 -0.6378648 0.2904791
-H 2.0511074 -1.1177247 1.3072390
-H 3.6103274 -0.9705971 0.2831966
-C 1.3647250 0.0258749 -1.7040830
-H 0.6824257 0.2788105 -2.4805901
-C 1.8097104 -0.9879484 -1.0051961
-H 1.9168533 -2.0736945 -1.3654438
-C 1.7940380 1.2112066 -0.7924558
-H 1.5269567 2.3279785 -0.8662988
-C 2.3210142 0.8130209 0.3952967
-H 2.9868043 1.3087307 1.1861424
-C -1.4360848 -0.0846146 1.7394329
-C -2.1104730 -1.1881800 0.9890711
-C -2.2502638 0.7514419 -0.3384364
-H -0.9400159 -0.0480352 2.5797892
-H -2.1777349 -2.2284071 1.4207507
-H -2.6661492 1.4147361 -1.1823236
-C -1.5078145 1.0784200 0.7063192
-H -1.0695531 1.9758304 1.1753964
-C -2.4993641 -0.7395143 -0.2885105
-H -1.7126677 -0.9081184 -1.1435711
-H -3.4177188 -1.2132341 -0.8189730
-22
--388.089748082     xinge                    runpoint      97     runisomer      10     297.533
-C 2.4382694 -0.6432882 0.2965660
-H 2.0390816 -1.1268746 1.3391812
-H 3.6108079 -0.9963820 0.2805269
-C 1.3504443 0.0263299 -1.7109107
-H 0.6407527 0.2794705 -2.4706172
-C 1.7977783 -1.0002340 -0.9941761
-H 1.9062809 -1.9951012 -1.3346594
-C 1.7833281 1.2210381 -0.7829133
-H 1.5279673 2.3397573 -0.8541989
-C 2.3220959 0.8126220 0.3916913
-H 2.9769124 1.2947078 1.1806677
-C -1.4271062 -0.0760089 1.7205781
-C -2.0901990 -1.1821759 0.9886199
-C -2.2491343 0.7556376 -0.3270780
-H -0.9412871 -0.0731729 2.5991736
-H -2.1684002 -2.2157998 1.3977606
-H -2.6640470 1.4172447 -1.2178849
-C -1.5034364 1.0788314 0.7092140
-H -1.0564187 1.9202376 1.1115090
-C -2.4930222 -0.7505199 -0.2967250
-H -1.6468165 -0.9106957 -1.1623209
-H -3.3804882 -1.1919240 -0.8088536
-22
--388.097079363     xinge                    runpoint      96     runisomer      10     319.469
-C 2.4304350 -0.6504087 0.3046388
-H 2.0320984 -1.1311112 1.3456102
-H 3.5871862 -1.0151625 0.2785936
-C 1.3367088 0.0298238 -1.7150347
-H 0.6009216 0.2729670 -2.4698191
-C 1.7859445 -1.0139212 -0.9833201
-H 1.8906470 -1.9286183 -1.3070614
-C 1.7714577 1.2326471 -0.7730403
-H 1.5322975 2.3349965 -0.8495505
-C 2.3245970 0.8124151 0.3877904
-H 2.9527262 1.2819155 1.1653459
-C -1.4215088 -0.0693615 1.6951068
-C -2.0674851 -1.1752840 0.9922499
-C -2.2497119 0.7605215 -0.3182906
-H -0.9270270 -0.0991707 2.6488344
-H -2.1593625 -2.1950054 1.3699740
-H -2.6497597 1.4064124 -1.2346039
-C -1.4989331 1.0774384 0.7151175
-H -1.0368696 1.8872529 1.0450056
-C -2.4861699 -0.7608154 -0.3083301
-H -1.5934498 -0.9170502 -1.1639075
-H -3.3411119 -1.1659252 -0.7921298
-22
--388.120911223     xinge                    runpoint      95     runisomer      10     375.724
-C 2.4243754 -0.6590598 0.3144840
-H 2.0299435 -1.1300696 1.3270250
-H 3.5413775 -1.0267530 0.2779153
-C 1.3236146 0.0358126 -1.7160239
-H 0.5658881 0.2589001 -2.4752439
-C 1.7735719 -1.0250242 -0.9720200
-H 1.8737067 -1.9126956 -1.2959044
-C 1.7585352 1.2453724 -0.7630790
-H 1.5387146 2.3179455 -0.8522047
-C 2.3281109 0.8120145 0.3833237
-H 2.9189791 1.2739140 1.1455645
-C -1.4178010 -0.0648983 1.6661314
-C -2.0427657 -1.1672042 0.9989317
-C -2.2520217 0.7657367 -0.3124737
-H -0.9116946 -0.1244898 2.7007684
-H -2.1501296 -2.1720302 1.3419128
-H -2.6231600 1.3830515 -1.2307598
-C -1.4951702 1.0730203 0.7230060
-H -1.0003118 1.8951633 0.9845474
-C -2.4772823 -0.7695649 -0.3223137
-H -1.5567159 -0.9261166 -1.1471007
-H -3.3123889 -1.1430015 -0.7767955
-22
--388.130260777     xinge                    runpoint      94     runisomer      10     398.805
-C 2.4196946 -0.6688606 0.3255839
-H 2.0309014 -1.1249509 1.2878726
-H 3.4796724 -1.0323460 0.2787569
-C 1.3111593 0.0437654 -1.7136452
-H 0.5389274 0.2372457 -2.4834293
-C 1.7602625 -1.0314692 -0.9601476
-H 1.8570999 -1.9634530 -1.3073127
-C 1.7447719 1.2581736 -0.7532119
-H 1.5451986 2.2971586 -0.8621134
-C 2.3320211 0.8109648 0.3777646
-H 2.8825035 1.2756115 1.1294913
-C -1.4147734 -0.0628136 1.6363829
-C -2.0165985 -1.1576514 1.0074112
-C -2.2558507 0.7707872 -0.3095308
-H -0.9045228 -0.1467444 2.7345348
-H -2.1403615 -2.1542868 1.3185514
-H -2.5859825 1.3508633 -1.2089138
-C -1.4921804 1.0662283 0.7323683
-H -0.9476038 1.9402106 0.9297634
-C -2.4649075 -0.7759880 -0.3374328
-H -1.5387297 -0.9374418 -1.1129327
-H -3.3079304 -1.1307321 -0.7708515
-22
--388.114797268     xinge                    runpoint      93     runisomer      10     362.295
-C 2.4156902 -0.6790939 0.3370571
-H 2.0311514 -1.1191199 1.2377665
-H 3.4142464 -1.0351982 0.2809009
-C 1.2993081 0.0531663 -1.7078095
-H 0.5226366 0.2086226 -2.4913403
-C 1.7460714 -1.0351049 -0.9488522
-H 1.8378771 -2.0515632 -1.3309500
-C 1.7304451 1.2697709 -0.7435677
-H 1.5493884 2.2840995 -0.8794156
-C 2.3357253 0.8088882 0.3706024
-H 2.8497106 1.2915621 1.1251728
-C -1.4115217 -0.0631491 1.6079655
-C -1.9896583 -1.1467078 1.0164230
-C -2.2607171 0.7750112 -0.3087527
-H -0.9091604 -0.1638780 2.7399979
-H -2.1296929 -2.1472374 1.3037771
-H -2.5419892 1.3168869 -1.1771996
-C -1.4891387 1.0593828 0.7427693
-H -0.8914406 1.9993292 0.8766862
-C -2.4486756 -0.7797732 -0.3528092
-H -1.5391132 -0.9511130 -1.0647699
-H -3.3311102 -1.1315986 -0.7762434
-22
--388.096454541     xinge                    runpoint      92     runisomer      10     317.467
-C 2.4113512 -0.6886279 0.3475862
-H 2.0242175 -1.1186792 1.1923146
-H 3.3634614 -1.0410423 0.2834736
-C 1.2880571 0.0634697 -1.6985028
-H 0.5183495 0.1743693 -2.4969215
-C 1.7311119 -1.0384605 -0.9394342
-H 1.8131960 -2.1402533 -1.3534615
-C 1.7157847 1.2790711 -0.7342842
-H 1.5496216 2.2881896 -0.9041386
-C 2.3389671 0.8057371 0.3618127
-H 2.8229142 1.3227414 1.1353521
-C -1.4072618 -0.0656921 1.5825955
-C -1.9627582 -1.1351535 1.0248310
-C -2.2658674 0.7775476 -0.3087094
-H -0.9259598 -0.1744800 2.7138788
-H -2.1173310 -2.1510268 1.2992589
-H -2.4967727 1.2918771 -1.1505815
-C -1.4853764 1.0547212 0.7533056
-H -0.8443692 2.0506679 0.8247232
-C -2.4298417 -0.7811545 -0.3680029
-H -1.5533926 -0.9679455 -1.0092915
-H -3.3703911 -1.1417484 -0.7874693
-22
--388.093477119     xinge                    runpoint      91     runisomer      10     307.773
-C 2.4057699 -0.6962250 0.3557229
-H 2.0024882 -1.1308543 1.1689841
-H 3.3453493 -1.0561277 0.2853389
-C 1.2774509 0.0740940 -1.6857529
-H 0.5259416 0.1364463 -2.4993291
-C 1.7154104 -1.0428390 -0.9326265
-H 1.7823040 -2.2077399 -1.3670649
-C 1.7008669 1.2857396 -0.7256167
-H 1.5459641 2.3103064 -0.9351695
-C 2.3419296 0.8019284 0.3520903
-H 2.7994536 1.3646898 1.1549974
-C -1.4012593 -0.0699059 1.5616678
-C -1.9368485 -1.1244593 1.0316342
-C -2.2705035 0.7775394 -0.3076752
-H -0.9531778 -0.1777718 2.6577289
-H -2.1019480 -2.1604790 1.3045845
-H -2.4555557 1.2873887 -1.1466287
-C -1.4807418 1.0536728 0.7627995
-H -0.8136300 2.0814467 0.7760780
-C -2.4106920 -0.7804834 -0.3824226
-H -1.5707387 -0.9900418 -0.9576609
-H -3.4087325 -1.1553139 -0.7972998
-22
--388.097156902     xinge                    runpoint      90     runisomer      10     315.13
-C 2.3988368 -0.7014519 0.3607822
-H 1.9628346 -1.1582614 1.1752748
-H 3.3637090 -1.0821413 0.2863866
-C 1.2675733 0.0844578 -1.6696189
-H 0.5439490 0.0972225 -2.4989121
-C 1.6989797 -1.0486020 -0.9286857
-H 1.7456569 -2.2440752 -1.3685008
-C 1.6856255 1.2902839 -0.7179963
-H 1.5399648 2.3419602 -0.9694922
-C 2.3449645 0.7981599 0.3425075
-H 2.7749372 1.4095767 1.1749732
-C -1.3929210 -0.0749099 1.5460445
-C -1.9129210 -1.1164033 1.0359315
-C -2.2741681 0.7747782 -0.3049039
-H -0.9868422 -0.1737048 2.5786006
-H -2.0821345 -2.1684420 1.3182370
-H -2.4195278 1.3074789 -1.1717513
-C -1.4754225 1.0569323 0.7701619
-H -0.8021762 2.0861473 0.7336916
-C -2.3937356 -0.7778820 -0.3950555
-H -1.5744079 -1.0211726 -0.9241819
-H -3.4328018 -1.1678479 -0.8009858
-22
--388.096235122     xinge                    runpoint      89     runisomer      10     314.778
-C 2.3911946 -0.7051723 0.3633332
-H 1.9109212 -1.1949449 1.2022505
-H 3.4043326 -1.1142183 0.2881048
-C 1.2585124 0.0940293 -1.6502120
-H 0.5699595 0.0592127 -2.4969526
-C 1.6818871 -1.0556618 -0.9275532
-H 1.7041517 -2.2455781 -1.3569658
-C 1.6699814 1.2935292 -0.7119171
-H 1.5334171 2.3713477 -1.0029060
-C 2.3483031 0.7951242 0.3340404
-H 2.7463902 1.4496897 1.1871227
-C -1.3820410 -0.0795685 1.5355591
-C -1.8918328 -1.1125667 1.0369588
-C -2.2767485 0.7700505 -0.3012989
-H -1.0194585 -0.1633107 2.4927452
-H -2.0569964 -2.1692205 1.3384198
-H -2.3862844 1.3443987 -1.2139210
-C -1.4697533 1.0645692 0.7746063
-H -0.8101136 2.0641667 0.7002372
-C -2.3806707 -0.7733833 -0.4050752
-H -1.5519021 -1.0646454 -0.9185817
-H -3.4352304 -1.1768479 -0.7965453
-22
--388.099632764     xinge                    runpoint      88     runisomer      10     322.667
-C 2.3835223 -0.7087652 0.3644719
-H 1.8570057 -1.2309796 1.2342032
-H 3.4476904 -1.1452958 0.2923539
-C 1.2503138 0.1023486 -1.6277378
-H 0.6012506 0.0248455 -2.4951018
-C 1.6642628 -1.0636873 -0.9289169
-H 1.6588266 -2.2124940 -1.3332437
-C 1.6539422 1.2961201 -0.7077667
-H 1.5274859 2.3890356 -1.0314537
-C 2.3519692 0.7933318 0.3273128
-H 2.7130998 1.4794388 1.1866119
-C -1.3690767 -0.0827258 1.5284433
-C -1.8741252 -1.1138939 1.0341922
-C -2.2781555 0.7645472 -0.2983723
-H -1.0386946 -0.1489823 2.4301255
-H -2.0265001 -2.1603059 1.3634698
-H -2.3538903 1.3856916 -1.2547346
-C -1.4641820 1.0760219 0.7757040
-H -0.8348222 2.0195428 0.6776570
-C -2.3713137 -0.7673994 -0.4125955
-H -1.5084553 -1.1182662 -0.9378294
-H -3.4138066 -1.1812980 -0.7838931
-22
--388.102264331     xinge                    runpoint      87     runisomer      10     326.79
-C 2.3761881 -0.7132877 0.3650503
-H 1.8099460 -1.2582895 1.2588575
-H 3.4790749 -1.1700070 0.3002957
-C 1.2429321 0.1090400 -1.6025566
-H 0.6354851 -0.0036532 -2.4946008
-C 1.6462953 -1.0720348 -0.9322044
-H 1.6107135 -2.1497941 -1.2999521
-C 1.6376492 1.2983444 -0.7057137
-H 1.5225522 2.3899431 -1.0523386
-C 2.3557880 0.7930629 0.3225583
-H 2.6762262 1.4958988 1.1721744
-C -1.3549156 -0.0835741 1.5220397
-C -1.8598946 -1.1204346 1.0274553
-C -2.2781985 0.7592766 -0.2972377
-H -1.0316317 -0.1332759 2.4246906
-H -1.9915187 -2.1427980 1.3920662
-H -2.3222855 1.4212912 -1.2808644
-C -1.4594040 1.0899633 0.7733708
-H -0.8694717 1.9630931 0.6666332
-C -2.3641206 -0.7607686 -0.4183329
-H -1.4614192 -1.1740860 -0.9706612
-H -3.3708066 -1.1814761 -0.7644098
-22
--388.094277009     xinge                    runpoint      86     runisomer      10     311.01
-C 2.3692976 -0.7192783 0.3655230
-H 1.7753201 -1.2721932 1.2695121
-H 3.4902060 -1.1854196 0.3122705
-C 1.2362020 0.1138031 -1.5752295
-H 0.6711127 -0.0242799 -2.4956326
-C 1.6282322 -1.0794117 -0.9365051
-H 1.5604427 -2.0712276 -1.2627970
-C 1.6213734 1.3001354 -0.7056721
-H 1.5183421 2.3733592 -1.0642778
-C 2.3594195 0.7943409 0.3196231
-H 2.6383175 1.4989926 1.1459796
-C -1.3397635 -0.0819831 1.5158994
-C -1.8488042 -1.1313640 1.0169366
-C -2.2766565 0.7549535 -0.2984576
-H -0.9979758 -0.1164826 2.4781068
-H -1.9536359 -2.1210834 1.4234065
-H -2.2925322 1.4450319 -1.2858175
-C -1.4565845 1.1040990 0.7678479
-H -0.9005380 1.9159188 0.6658139
-C -2.3573635 -0.7542921 -0.4228335
-H -1.4258488 -1.2234810 -1.0066550
-H -3.3133503 -1.1793339 -0.7410635
-22
--388.100187496     xinge                    runpoint      85     runisomer      10     326.196
-C 2.3628008 -0.7268537 0.3660713
-H 1.7558398 -1.2707581 1.2637108
-H 3.4777708 -1.1905585 0.3280160
-C 1.2298583 0.1164253 -1.5465198
-H 0.7072612 -0.0352950 -2.4971735
-C 1.6104623 -1.0833928 -0.9404814
-H 1.5070230 -2.0051832 -1.2321381
-C 1.6054950 1.3011028 -0.7073028
-H 1.5140665 2.3428405 -1.0676981
-C 2.3623884 0.7968950 0.3179782
-H 2.6029957 1.4918515 1.1137639
-C -1.3230563 -0.0783717 1.5121122
-C -1.8401778 -1.1452062 1.0031426
-C -2.2733491 0.7520454 -0.3022005
-H -0.9502417 -0.0978768 2.5570768
-H -1.9147336 -2.1015076 1.4572172
-H -2.2660674 1.4539291 -1.2681948
-C -1.4572183 1.1155207 0.7596393
-H -0.9096335 1.9062462 0.6721236
-C -2.3494353 -0.7483943 -0.4262276
-H -1.4098727 -1.2601901 -1.0391675
-H -3.2542071 -1.1792058 -0.7185926
-22
--388.117499772     xinge                    runpoint      84     runisomer      10     366.085
-C 2.3565443 -0.7358072 0.3666995
-H 1.7518258 -1.2541559 1.2421555
-H 3.4424408 -1.1860686 0.3468333
-C 1.2235712 0.1168342 -1.5173502
-H 0.7432748 -0.0354062 -2.4974186
-C 1.5936116 -1.0810186 -0.9426255
-H 1.4465205 -1.9882648 -1.2202393
-C 1.5904740 1.3005556 -0.7100315
-H 1.5085310 2.3063354 -1.0649142
-C 2.3641437 0.8001416 0.3167579
-H 2.5745434 1.4809971 1.0847038
-C -1.3045033 -0.0734305 1.5123425
-C -1.8331447 -1.1602360 0.9868530
-C -2.2681781 0.7507693 -0.3083614
-H -0.9003760 -0.0777447 2.6301675
-H -1.8765093 -2.0896845 1.4930981
-H -2.2443377 1.4477340 -1.2305993
-C -1.4618020 1.1227250 0.7492427
-H -0.8890965 1.9463849 0.6840996
-C -2.3388545 -0.7431214 -0.4283693
-H -1.4162608 -1.2804739 -1.0646372
-H -3.2099976 -1.1874690 -0.7026765
-22
--388.116440575     xinge                    runpoint      83     runisomer      10     363.459
-C 2.3502635 -0.7455962 0.3672466
-H 1.7610125 -1.2246155 1.2087218
-H 3.3892082 -1.1743746 0.3676645
-C 1.2169760 0.1152054 -1.4887476
-H 0.7782777 -0.0240385 -2.4944933
-C 1.5781872 -1.0720676 -0.9422798
-H 1.3763755 -2.0278643 -1.2294149
-C 1.5767997 1.2976043 -0.7130966
-H 1.5003049 2.2753663 -1.0598964
-C 2.3641743 0.8033273 0.3149751
-H 2.5569684 1.4747867 1.0693442
-C -1.2843238 -0.0679528 1.5169665
-C -1.8267839 -1.1749598 0.9691054
-C -2.2611637 0.7510116 -0.3165420
-H -0.8554259 -0.0569863 2.6799599
-H -1.8402316 -2.0875710 1.5291804
-H -2.2285889 1.4295186 -1.1800580
-C -1.4689023 1.1269837 0.7370737
-H -0.8530415 2.0170150 0.7029541
-C -2.3248036 -0.7384915 -0.4291768
-H -1.4443253 -1.2825435 -1.0816131
-H -3.1927944 -1.2087320 -0.6970260
-22
--388.095809573     xinge                    runpoint      82     runisomer      10     313.794
-C 2.3435273 -0.7552756 0.3672688
-H 1.7776511 -1.1868750 1.1715270
-H 3.3288244 -1.1602374 0.3892351
-C 1.2096875 0.1120187 -1.4617865
-H 0.8109608 -0.0015127 -2.4871067
-C 1.5640503 -1.0600076 -0.9398240
-H 1.3017696 -2.0915651 -1.2497175
-C 1.5649215 1.2915190 -0.7157009
-H 1.4880883 2.2610525 -1.0568081
-C 2.3621670 0.8059192 0.3119989
-H 2.5525254 1.4787973 1.0742908
-C -1.2630163 -0.0626501 1.5255458
-C -1.8202205 -1.1883651 0.9511466
-C -2.2524412 0.7521925 -0.3259057
-H -0.8190019 -0.0365474 2.6987513
-H -1.8069128 -2.0928508 1.5613597
-H -2.2196369 1.4072133 -1.1295461
-C -1.4765404 1.1303414 0.7237724
-H -0.8211048 2.0905293 0.7286520
-C -2.3078526 -0.7349426 -0.4289080
-H -1.4906227 -1.2663899 -1.0905401
-H -3.2007253 -1.2404809 -0.7004735
-22
--388.079790534     xinge                    runpoint      81     runisomer      10     274.056
-C 2.3357263 -0.7635004 0.3658970
-H 1.7918032 -1.1482911 1.1438575
-H 3.2784050 -1.1509344 0.4104450
-C 1.2013210 0.1079865 -1.4374968
-H 0.8395745 0.0309706 -2.4749966
-C 1.5508236 -1.0485720 -0.9356529
-H 1.2308390 -2.1467172 -1.2711539
-C 1.5551666 1.2823191 -0.7172580
-H 1.4712243 2.2672509 -1.0574652
-C 2.3581269 0.8079729 0.3079903
-H 2.5607195 1.4913814 1.0973062
-C -1.2411739 -0.0580349 1.5372367
-C -1.8126777 -1.1998434 0.9342804
-C -2.2422365 0.7532240 -0.3351452
-H -0.7927118 -0.0172862 2.6843842
-H -1.7775245 -2.1011298 1.5842612
-H -2.2177872 1.3940244 -1.0977911
-C -1.4832769 1.1340680 0.7102249
-H -0.8058698 2.1488553 0.7590606
-C -2.2897077 -0.7331631 -0.4279690
-H -1.5485433 -1.2343811 -1.0944875
-H -3.2212787 -1.2741035 -0.7082580
-22
--388.081327240     xinge                    runpoint      80     runisomer      10     275.755
-C 2.3263214 -0.7689042 0.3620513
-H 1.7918670 -1.1165828 1.1409529
-H 3.2558719 -1.1540096 0.4308599
-C 1.1915363 0.1039069 -1.4167720
-H 0.8620589 0.0714882 -2.4591067
-C 1.5382816 -1.0402865 -0.9298523
-H 1.1696615 -2.1759824 -1.2880573
-C 1.5476898 1.2710181 -0.7175206
-H 1.4500096 2.2874631 -1.0602028
-C 2.3523442 0.8099886 0.3037640
-H 2.5788466 1.5051843 1.1289695
-C -1.2194398 -0.0544133 1.5509177
-C -1.8035004 -1.2090073 0.9196540
-C -2.2308228 0.7530324 -0.3431323
-H -0.7765221 0.0000359 2.6391084
-H -1.7529698 -2.1085363 1.5930494
-H -2.2232710 1.4021699 -1.1010232
-C -1.4882169 1.1386845 0.6973943
-H -0.8130579 2.1833210 0.7912969
-C -2.2724084 -0.7334811 -0.4264510
-H -1.6073559 -1.1923956 -1.1007295
-H -3.2417049 -1.3008218 -0.7154507
-22
--388.089343238     xinge                    runpoint      79     runisomer      10     295.616
-C 2.3153166 -0.7709864 0.3553789
-H 1.7725331 -1.0946581 1.1693596
-H 3.2665476 -1.1719134 0.4503237
-C 1.1800811 0.1004973 -1.4002632
-H 0.8762639 0.1176368 -2.4414645
-C 1.5263102 -1.0366675 -0.9223989
-H 1.1219526 -2.1727424 -1.2976313
-C 1.5424801 1.2591737 -0.7164723
-H 1.4255078 2.3097103 -1.0616026
-C 2.3452671 0.8124644 0.3002859
-H 2.6033856 1.5123595 1.1586098
-C -1.1985672 -0.0519388 1.5650620
-C -1.7921625 -1.2155646 0.9081150
-C -2.2184720 0.7515980 -0.3500845
-H -0.7679556 0.0148848 2.5712968
-H -1.7339021 -2.1130867 1.5847541
-H -2.2365784 1.4306840 -1.1387129
-C -1.4908035 1.1443048 0.6861781
-H -0.8442335 2.1909413 0.8225898
-C -2.2578677 -0.7356090 -0.4238803
-H -1.6528831 -1.1497742 -1.1214633
-H -3.2538428 -1.3149386 -0.7185976
-22
--388.097388312     xinge                    runpoint      78     runisomer      10     317.7
-C 2.3033130 -0.7704420 0.3469724
-H 1.7397443 -1.0788310 1.2197356
-H 3.2978483 -1.1997076 0.4678067
-C 1.1668424 0.0982360 -1.3883070
-H 0.8802365 0.1668145 -2.4246934
-C 1.5147738 -1.0384330 -0.9133711
-H 1.0898359 -2.1362524 -1.2985046
-C 1.5393959 1.2482676 -0.7141703
-H 1.3991051 2.3231811 -1.0586984
-C 2.3373931 0.8156243 0.2983343
-H 2.6310595 1.5077356 1.1782237
-C -1.1795827 -0.0507089 1.5774122
-C -1.7782771 -1.2192512 0.9001358
-C -2.2055021 0.7499526 -0.3574330
-H -0.7600687 0.0274323 2.4994863
-H -1.7205764 -2.1150465 1.5588244
-H -2.2574291 1.4656820 -1.1945176
-C -1.4907551 1.1507978 0.6773052
-H -0.8981632 2.1726078 0.8506645
-C -2.2473631 -0.7390487 -0.4196620
-H -1.6740116 -1.1146779 -1.1681600
-H -3.2538621 -1.3138651 -0.7157159
-22
--388.107656272     xinge                    runpoint      77     runisomer      10     341.483
-C 2.2910520 -0.7683689 0.3386475
-H 1.7044824 -1.0636383 1.2751051
-H 3.3309171 -1.2295514 0.4815184
-C 1.1518759 0.0972670 -1.3809074
-H 0.8725194 0.2164245 -2.4111895
-C 1.5034713 -1.0454869 -0.9030215
-H 1.0739949 -2.0702519 -1.2903597
-C 1.5382004 1.2393741 -0.7106979
-H 1.3721595 2.3213521 -1.0498612
-C 2.3292012 0.8193838 0.2984131
-H 2.6593106 1.4893092 1.1834084
-C -1.1638910 -0.0508603 1.5849095
-C -1.7616000 -1.2197782 0.8958042
-C -2.1922642 0.7491593 -0.3665427
-H -0.7400820 0.0392448 2.4535027
-H -1.7127586 -2.1169110 1.5172221
-H -2.2841744 1.4926793 -1.2506711
-C -1.4881441 1.1577172 0.6712108
-H -0.9706546 2.1337250 0.8742299
-C -2.2408728 -0.7437105 -0.4141507
-H -1.6717909 -1.0875315 -1.2392358
-H -3.2410641 -1.2973603 -0.7059633
-22
--388.106430582     xinge                    runpoint      76     runisomer      10     339.191
-C 2.2791174 -0.7655765 0.3319548
-H 1.6755515 -1.0456490 1.3213584
-H 3.3513092 -1.2550609 0.4899244
-C 1.1354091 0.0974159 -1.3777777
-H 0.8523867 0.2639530 -2.4022519
-C 1.4922308 -1.0567462 -0.8916869
-H 1.0726199 -1.9848770 -1.2747843
-C 1.5385833 1.2330648 -0.7061726
-H 1.3457780 2.3024228 -1.0348110
-C 2.3211042 0.8233930 0.3007491
-H 2.6865505 1.4579032 1.1732582
-C -1.1526334 -0.0525101 1.5852336
-C -1.7420591 -1.2168296 0.8948467
-C -2.1790361 0.7498002 -0.3780938
-H -0.6965973 0.0523484 2.4567709
-H -1.7097061 -2.1230647 1.4640945
-H -2.3144931 1.5028011 -1.2952257
-C -1.4835632 1.1640031 0.6678888
-H -1.0533403 2.0872709 0.8940984
-C -2.2373335 -0.7497371 -0.4087370
-H -1.6568007 -1.0632967 -1.3191622
-H -3.2174618 -1.2672170 -0.6895859
-22
--388.100671389     xinge                    runpoint      75     runisomer      10     329.314
-C 2.2678814 -0.7625002 0.3278652
-H 1.6578646 -1.0237045 1.3501585
-H 3.3511013 -1.2723487 0.4922374
-C 1.1177957 0.0983168 -1.3784356
-H 0.8199793 0.3069682 -2.3975598
-C 1.4811997 -1.0698330 -0.8794877
-H 1.0787127 -1.9014789 -1.2577473
-C 1.5401967 1.2293875 -0.7007467
-H 1.3205887 2.2692004 -1.0144942
-C 2.3133940 0.8270752 0.3052570
-H 2.7125227 1.4169854 1.1504417
-C -1.1454290 -0.0554591 1.5791550
-C -1.7197697 -1.2101720 0.8967182
-C -2.1659635 0.7520193 -0.3921455
-H -0.6342557 0.0657650 2.4988167
-H -1.7102610 -2.1384266 1.4045877
-H -2.3461245 1.4924105 -1.3218437
-C -1.4781503 1.1676806 0.6667561
-H -1.1335051 2.0570443 0.9149144
-C -2.2353901 -0.7569025 -0.4047716
-H -1.6393763 -1.0382267 -1.3909191
-H -3.1884567 -1.2275142 -0.6681764
-22
--388.114105761     xinge                    runpoint      74     runisomer      10     360.302
-C 2.2575346 -0.7593236 0.3268536
-H 1.6532936 -0.9980686 1.3578753
-H 3.3275485 -1.2796035 0.4883952
-C 1.0994487 0.0995742 -1.3822896
-H 0.7762780 0.3431613 -2.3953217
-C 1.4711028 -1.0810848 -0.8660191
-H 1.0779297 -1.8545760 -1.2520407
-C 1.5427071 1.2278583 -0.6945788
-H 1.2963955 2.2291291 -0.9910491
-C 2.3061757 0.8296666 0.3114905
-H 2.7388515 1.3725820 1.1214517
-C -1.1407913 -0.0592012 1.5692925
-C -1.6950324 -1.1999198 0.9007709
-C -2.1530892 0.7556374 -0.4083512
-H -0.5690122 0.0759782 2.5498400
-H -1.7130161 -2.1654625 1.3428114
-H -2.3772277 1.4616725 -1.3283188
-C -1.4730097 1.1665713 0.6668423
-H -1.2002617 2.0692873 0.9440765
-C -2.2335854 -0.7644588 -0.4029477
-H -1.6259037 -1.0116607 -1.4431749
-H -3.1639591 -1.1848375 -0.6448323
-22
--388.126894201     xinge                    runpoint      73     runisomer      10     391.096
-C 2.2481135 -0.7560589 0.3290296
-H 1.6614472 -0.9698547 1.3444648
-H 3.2821050 -1.2767944 0.4789678
-C 1.0807652 0.1008805 -1.3887055
-H 0.7229685 0.3704946 -2.3929574
-C 1.4625163 -1.0875314 -0.8509578
-H 1.0578842 -1.8706524 -1.2692698
-C 1.5458399 1.2275405 -0.6878100
-H 1.2718859 2.1936112 -0.9675804
-C 2.2993454 0.8303258 0.3186985
-H 2.7692624 1.3324429 1.0958094
-C -1.1373313 -0.0631793 1.5578440
-C -1.6683265 -1.1868311 0.9063873
-C -2.1403916 0.7601886 -0.4260666
-H -0.5141311 0.0802357 2.5873313
-H -1.7162713 -2.2011561 1.2805624
-H -2.4067061 1.4140570 -1.3162332
-C -1.4683141 1.1606263 0.6676032
-H -1.2542263 2.1255027 0.9833868
-C -2.2303778 -0.7713672 -0.4033881
-H -1.6196961 -0.9849216 -1.4700817
-H -3.1571644 -1.1469777 -0.6233851
-22
--388.120628885     xinge                    runpoint      72     runisomer      10     376.198
-C 2.2394845 -0.7525173 0.3341720
-H 1.6797209 -0.9408564 1.3134822
-H 3.2207247 -1.2659624 0.4651680
-C 1.0620822 0.1020402 -1.3970298
-H 0.6622080 0.3874332 -2.3879278
-C 1.4544148 -1.0897510 -0.8355528
-H 1.0255484 -1.9356161 -1.3020563
-C 1.5493650 1.2273930 -0.6806140
-H 1.2450822 2.1745204 -0.9471292
-C 2.2927298 0.8283860 0.3261589
-H 2.8080099 1.3033163 1.0822394
-C -1.1340428 -0.0668304 1.5462381
-C -1.6403228 -1.1722994 0.9129082
-C -2.1277517 0.7649186 -0.4442788
-H -0.4769419 0.0773960 2.6000488
-H -1.7178343 -2.2374013 1.2183470
-H -2.4349045 1.3567859 -1.2919713
-C -1.4636879 1.1522133 0.6692121
-H -1.3025523 2.1992833 1.0257735
-C -2.2246702 -0.7767571 -0.4060034
-H -1.6221851 -0.9602912 -1.4695221
-H -3.1772027 -1.1190551 -0.6060827
-22
--388.102947556     xinge                    runpoint      71     runisomer      10     333.112
-C 2.2312665 -0.7482428 0.3416004
-H 1.7027095 -0.9136256 1.2732391
-H 3.1551330 -1.2520693 0.4489093
-C 1.0436801 0.1028805 -1.4065961
-H 0.5963222 0.3931462 -2.3783817
-C 1.4450614 -1.0900435 -0.8218677
-H 0.9969109 -2.0161583 -1.3325688
-C 1.5529528 1.2268502 -0.6733313
-H 1.2151893 2.1776517 -0.9308857
-C 2.2864287 0.8236591 0.3336850
-H 2.8560476 1.2873377 1.0829092
-C -1.1301610 -0.0695254 1.5354773
-C -1.6118383 -1.1580167 0.9195020
-C -2.1148295 0.7688006 -0.4614594
-H -0.4606373 0.0674442 2.5838567
-H -1.7151275 -2.2648630 1.1572436
-H -2.4648100 1.3011558 -1.2679087
-C -1.4590588 1.1437642 0.6718547
-H -1.3490681 2.2638232 1.0632088
-C -2.2165365 -0.7802635 -0.4107205
-H -1.6333072 -0.9405694 -1.4423742
-H -3.2202726 -1.1004293 -0.5917915
-22
--388.092216366     xinge                    runpoint      70     runisomer      10     305.453
-C 2.2228389 -0.7424949 0.3500217
-H 1.7216356 -0.8915661 1.2380767
-H 3.1027742 -1.2433702 0.4325598
-C 1.0257960 0.1032150 -1.4167228
-H 0.5275204 0.3876097 -2.3634741
-C 1.4333094 -1.0899407 -0.8113625
-H 0.9818927 -2.0886549 -1.3485063
-C 1.5560508 1.2261595 -0.6665065
-H 1.1844221 2.1988480 -0.9173602
-C 2.2809896 0.8164762 0.3417324
-H 2.9087211 1.2814324 1.0920946
-C -1.1250749 -0.0705743 1.5263213
-C -1.5837480 -1.1456058 0.9251553
-C -2.1010639 0.7707789 -0.4758219
-H -0.4656687 0.0511229 2.5389983
-H -1.7056486 -2.2766100 1.0995626
-H -2.5021393 1.2597740 -1.2594651
-C -1.4546844 1.1367771 0.6753901
-H -1.3938730 2.3035968 1.0909640
-C -2.2070916 -0.7818746 -0.4172959
-H -1.6510562 -0.9290327 -1.3933585
-H -3.2718717 -1.0868448 -0.5775462
-22
--388.092916990     xinge                    runpoint      69     runisomer      10     305.408
-C 2.2137264 -0.7345443 0.3577899
-H 1.7260608 -0.8784102 1.2257857
-H 3.0802734 -1.2483644 0.4179825
-C 1.0086307 0.1028642 -1.4267389
-H 0.4576836 0.3715823 -2.3433958
-C 1.4186732 -1.0900734 -0.8047240
-H 0.9839761 -2.1409379 -1.3444585
-C 1.5579930 1.2260500 -0.6607134
-H 1.1573158 2.2277375 -0.9037322
-C 2.2771473 0.8074323 0.3509254
-H 2.9582186 1.2803919 1.1011402
-C -1.1184073 -0.0693416 1.5192002
-C -1.5568772 -1.1363541 0.9287938
-C -2.0860946 0.7703793 -0.4863275
-H -0.4896397 0.0299192 2.4700548
-H -1.6873997 -2.2696598 1.0484028
-H -2.5507517 1.2390467 -1.2740638
-C -1.4509239 1.1320314 0.6794771
-H -1.4355701 2.3118591 1.1070568
-C -2.1977779 -0.7815897 -0.4248969
-H -1.6702525 -0.9296230 -1.3334174
-H -3.3166609 -1.0742955 -0.5611363
-22
--388.097709963     xinge                    runpoint      68     runisomer      10     318.719
-C 2.2041342 -0.7244123 0.3638915
-H 1.7103003 -0.8765208 1.2466225
-H 3.0907304 -1.2686454 0.4056623
-C 0.9923460 0.1016992 -1.4360169
-H 0.3882902 0.3464569 -2.3191628
-C 1.4010977 -1.0905999 -0.8020892
-H 1.0031808 -2.1673776 -1.3190481
-C 1.5582453 1.2271667 -0.6563186
-H 1.1384314 2.2540541 -0.8876790
-C 2.2754324 0.7971658 0.3615857
-H 2.9974349 1.2797462 1.1032916
-C -1.1102650 -0.0654433 1.5138538
-C -1.5318860 -1.1309959 0.9294644
-C -2.0702898 0.7680146 -0.4934102
-H -0.5253516 0.0063029 2.3887322
-H -1.6591491 -2.2453432 1.0069799
-H -2.6064610 1.2350933 -1.3033320
-C -1.4481099 1.1298771 0.6837545
-H -1.4724470 2.2871694 1.1111352
-C -2.1900354 -0.7792526 -0.4318746
-H -1.6812974 -0.9472297 -1.2817640
-H -3.3440087 -1.0604575 -0.5419012
-22
--388.109623071     xinge                    runpoint      67     runisomer      10     348.737
-C 2.1946986 -0.7131865 0.3687384
-H 1.6789581 -0.8852505 1.2933267
-H 3.1212431 -1.2967070 0.3953817
-C 0.9770463 0.0996631 -1.4440212
-H 0.3204839 0.3140504 -2.2921883
-C 1.3808396 -1.0914530 -0.8031939
-H 1.0376290 -2.1661789 -1.2732828
-C 1.5565546 1.2297873 -0.6533898
-H 1.1308299 2.2709263 -0.8681259
-C 2.2759873 0.7862935 0.3735834
-H 3.0219060 1.2767384 1.0952287
-C -1.1016088 -0.0589011 1.5087986
-C -1.5091858 -1.1295043 0.9264906
-C -2.0545262 0.7644433 -0.4982591
-H -0.5573793 -0.0162173 2.3187139
-H -1.6205758 -2.2096744 0.9780745
-H -2.6593287 1.2396830 -1.3317083
-C -1.4464990 1.1303172 0.6879051
-H -1.5029178 2.2322946 1.1041305
-C -2.1850499 -0.7745808 -0.4363079
-H -1.6730791 -0.9871488 -1.2600178
-H -3.3484743 -1.0444660 -0.5202885
-22
--388.119942328     xinge                    runpoint      66     runisomer      10     371.299
-C 2.1858600 -0.7023972 0.3734932
-H 1.6426134 -0.9016565 1.3481834
-H 3.1546670 -1.3224126 0.3872124
-C 0.9627538 0.0967707 -1.4503558
-H 0.2553363 0.2763736 -2.2637749
-C 1.3584440 -1.0923276 -0.8074070
-H 1.0837763 -2.1394690 -1.2104184
-C 1.5529712 1.2337778 -0.6517071
-H 1.1356700 2.2754449 -0.8451976
-C 2.2785604 0.7753917 0.3863818
-H 3.0302280 1.2703902 1.0768550
-C -1.0941435 -0.0500823 1.5014939
-C -1.4889197 -1.1309844 0.9195602
-C -2.0396181 0.7602352 -0.5019025
-H -0.5636212 -0.0344203 2.2930611
-H -1.5722770 -2.1737770 0.9636287
-H -2.7001437 1.2463226 -1.3470304
-C -1.4462506 1.1328549 0.6915792
-H -1.5258783 2.1558016 1.0889220
-C -2.1829193 -0.7675186 -0.4376402
-H -1.6438952 -1.0511857 -1.2733939
-H -3.3291090 -1.0264792 -0.4972663
-22
--388.109097611     xinge                    runpoint      65     runisomer      10     347.734
-C 2.1777430 -0.6933652 0.3790655
-H 1.6106279 -0.9224094 1.3954272
-H 3.1783466 -1.3383491 0.3815246
-C 0.9493860 0.0930986 -1.4547995
-H 0.1941795 0.2354825 -2.2347752
-C 1.3347468 -1.0924409 -0.8137044
-H 1.1360033 -2.0961545 -1.1367828
-C 1.5477956 1.2386336 -0.6508396
-H 1.1522038 2.2685602 -0.8200022
-C 2.2825567 0.7649499 0.3991446
-H 3.0241861 1.2615701 1.0509608
-C -1.0886038 -0.0394299 1.4908723
-C -1.4710412 -1.1338974 0.9086692
-C -2.0260894 0.7557203 -0.5049714
-H -0.5349919 -0.0475398 2.3250318
-H -1.5153445 -2.1522950 0.9645554
-H -2.7231307 1.2514084 -1.3429865
-C -1.4473881 1.1361437 0.6941964
-H -1.5414362 2.0761676 1.0720805
-C -2.1822802 -0.7586613 -0.4371923
-H -1.6058604 -1.1331968 -1.3048433
-H -3.2894211 -1.0075011 -0.4739943
-22
--388.099382222     xinge                    runpoint      64     runisomer      10     324.76
-C 2.1702923 -0.6870017 0.3858521
-H 1.5887583 -0.9448064 1.4254137
-H 3.1853479 -1.3407259 0.3786952
-C 0.9367440 0.0887743 -1.4573036
-H 0.1387333 0.1934209 -2.2055739
-C 1.3108130 -1.0901548 -0.8206935
-H 1.1867613 -2.0564850 -1.0622761
-C 1.5415230 1.2435097 -0.6502424
-H 1.1778622 2.2551432 -0.7944349
-C 2.2870901 0.7552937 0.4108254
-H 3.0089551 1.2532330 1.0230448
-C -1.0836597 -0.0274996 1.4789927
-C -1.4554279 -1.1367786 0.8940424
-C -2.0141927 0.7511052 -0.5077839
-H -0.4878101 -0.0557081 2.3895846
-H -1.4505199 -2.1563455 0.9807354
-H -2.7257979 1.2534787 -1.3178267
-C -1.4497313 1.1377896 0.6947745
-H -1.5518777 2.0241647 1.0652393
-C -2.1811787 -0.7490049 -0.4365620
-H -1.5735680 -1.2222186 -1.3339654
-H -3.2381785 -0.9895283 -0.4517119
-22
--388.103539545     xinge                    runpoint      63     runisomer      10     332.057
-C 2.1633701 -0.6838161 0.3938968
-H 1.5796929 -0.9669244 1.4336171
-H 3.1731482 -1.3286342 0.3789134
-C 0.9245382 0.0839861 -1.4579634
-H 0.0908707 0.1522193 -2.1763980
-C 1.2876416 -1.0832672 -0.8269555
-H 1.2294171 -2.0491861 -0.9971092
-C 1.5347594 1.2472928 -0.6493426
-H 1.2086533 2.2436717 -0.7708916
-C 2.2910703 0.7465411 0.4202884
-H 2.9925826 1.2502850 1.0005728
-C -1.0777123 -0.0150720 1.4683737
-C -1.4418901 -1.1391201 0.8761556
-C -2.0039633 0.7465317 -0.5104441
-H -0.4422718 -0.0581775 2.4552223
-H -1.3782577 -2.1838993 1.0105830
-H -2.7085729 1.2527630 -1.2733064
-C -1.4529816 1.1356759 0.6924277
-H -1.5605252 2.0272969 1.0793351
-C -2.1776669 -0.7394693 -0.4366770
-H -1.5562561 -1.3080175 -1.3485084
-H -3.1899467 -0.9757401 -0.4314985
-22
--388.103283465     xinge                    runpoint      62     runisomer      10     330.645
-C 2.1567798 -0.6839393 0.4030610
-H 1.5838266 -0.9875555 1.4191969
-H 3.1428173 -1.3035378 0.3820692
-C 0.9124338 0.0790454 -1.4569862
-H 0.0521273 0.1138716 -2.1476917
-C 1.2658159 -1.0711944 -0.8316579
-H 1.2620941 -2.0864995 -0.9447887
-C 1.5280916 1.2488548 -0.6476427
-H 1.2403992 2.2437902 -0.7516907
-C 2.2934728 0.7387068 0.4265647
-H 2.9831266 1.2578420 0.9904463
-C -1.0699221 -0.0030361 1.4604046
-C -1.4300400 -1.1413946 0.8558152
-C -1.9951984 0.7420302 -0.5128450
-H -0.4100476 -0.0541791 2.5029399
-H -1.3003769 -2.2202257 1.0502028
-H -2.6752490 1.2514631 -1.2147955
-C -1.4570571 1.1306093 0.6875284
-H -1.5674751 2.0786388 1.1112287
-C -2.1700769 -0.7307689 -0.4379341
-H -1.5579319 -1.3829945 -1.3435480
-H -3.1616156 -0.9697925 -0.4138281
-22
--388.092348084     xinge                    runpoint      61     runisomer      10     303.769
-C 2.1502073 -0.6871281 0.4130458
-H 1.5994634 -1.0062818 1.3846459
-H 3.0993935 -1.2694387 0.3876317
-C 0.9001057 0.0744285 -1.4546683
-H 0.0231844 0.0802745 -2.1204131
-C 1.2457348 -1.0563496 -0.8344450
-H 1.2849069 -2.1481513 -0.9032094
-C 1.5219166 1.2475435 -0.6448028
-H 1.2706448 2.2608757 -0.7383450
-C 2.2937655 0.7319824 0.4292052
-H 2.9836936 1.2776562 0.9950606
-C -1.0600446 0.0077528 1.4555616
-C -1.4192582 -1.1442330 0.8341032
-C -1.9873596 0.7374162 -0.5145836
-H -0.3961044 -0.0434195 2.5239065
-H -1.2207122 -2.2484869 1.0937766
-H -2.6341459 1.2547083 -1.1521187
-C -1.4620261 1.1254268 0.6814647
-H -1.5701882 2.1468087 1.1468180
-C -2.1577296 -0.7236171 -0.4405021
-H -1.5793005 -1.4418590 -1.3184840
-H -3.1621260 -0.9733592 -0.3984503
-22
--388.080295022     xinge                    runpoint      60     runisomer      10     273.874
-C 2.1431288 -0.6927131 0.4232889
-H 1.6223390 -1.0238808 1.3366851
-H 3.0531480 -1.2334470 0.3945027
-C 0.8872939 0.0707283 -1.4513358
-H 0.0035604 0.0531400 -2.0961625
-C 1.2279144 -1.0419564 -0.8348795
-H 1.2964832 -2.2061097 -0.8712196
-C 1.5163584 1.2435660 -0.6406816
-H 1.2994871 2.2916002 -0.7312608
-C 2.2920865 0.7268800 0.4284131
-H 2.9902623 1.3060077 1.0107333
-C -1.0481712 0.0166044 1.4537869
-C -1.4088139 -1.1478490 0.8122244
-C -1.9795597 0.7322472 -0.5149717
-H -0.4017713 -0.0260879 2.5149770
-H -1.1439681 -2.2571823 1.1350873
-H -2.5980361 1.2709651 -1.0989569
-C -1.4677975 1.1223601 0.6755486
-H -1.5671997 2.2061640 1.1741567
-C -2.1414743 -0.7189003 -0.4444258
-H -1.6189457 -1.4811135 -1.2754206
-H -3.1848716 -0.9840428 -0.3849918
-22
--388.077046780     xinge                    runpoint      59     runisomer      10     264.522
-C 2.1348740 -0.6995463 0.4328143
-H 1.6448379 -1.0431466 1.2877564
-H 3.0196083 -1.2054277 0.4009502
-C 0.8738627 0.0685174 -1.4472663
-H -0.0084356 0.0338788 -2.0770844
-C 1.2128535 -1.0303494 -0.8324486
-H 1.2951263 -2.2426803 -0.8492440
-C 1.5113663 1.2378063 -0.6353164
-H 1.3282767 2.3258906 -0.7300718
-C 2.2889377 0.7240199 0.4248122
-H 2.9951862 1.3359170 1.0305248
-C -1.0346326 0.0230741 1.4546257
-C -1.3980035 -1.1520107 0.7913681
-C -1.9710263 0.7261191 -0.5135156
-H -0.4258847 -0.0028274 2.4770346
-H -1.0744653 -2.2412298 1.1687125
-H -2.5784186 1.3081441 -1.0668990
-C -1.4740785 1.1224533 0.6707464
-H -1.5586623 2.2432278 1.1867104
-C -2.1230850 -0.7174940 -0.4495929
-H -1.6735851 -1.4992813 -1.2190760
-H -3.2143291 -0.9968699 -0.3733260
-22
--388.079321755     xinge                    runpoint      58     runisomer      10     268.781
-C 2.1250811 -0.7062679 0.4402565
-H 1.6566095 -1.0692586 1.2552346
-H 3.0136084 -1.1941480 0.4049893
-C 0.8598429 0.0682148 -1.4426041
-H -0.0153646 0.0234898 -2.0655321
-C 1.2008875 -1.0228584 -0.8267729
-H 1.2798946 -2.2500194 -0.8379104
-C 1.5068459 1.2313130 -0.6288862
-H 1.3579625 2.3527995 -0.7341021
-C 2.2848116 0.7238051 0.4191401
-H 2.9917611 1.3607708 1.0479237
-C -1.0200674 0.0269958 1.4571296
-C -1.3862267 -1.1561920 0.7726213
-C -1.9619023 0.7193736 -0.5106335
-H -0.4640901 0.0252200 2.4162990
-H -1.0154592 -2.2007675 1.1905948
-H -2.5758577 1.3647978 -1.0567940
-C -1.4804570 1.1259377 0.6677948
-H -1.5455680 2.2525435 1.1816525
-C -2.1043715 -0.7198643 -0.4556262
-H -1.7377954 -1.4984418 -1.1578327
-H -3.2366702 -1.0071381 -0.3632561
-22
--388.081538996     xinge                    runpoint      57     runisomer      10     277.026
-C 2.1142519 -0.7120850 0.4445029
-H 1.6497558 -1.1070161 1.2530046
-H 3.0376547 -1.2008988 0.4053494
-C 0.8454217 0.0699816 -1.4373213
-H -0.0198861 0.0224967 -2.0635249
-C 1.1921150 -1.0200009 -0.8177445
-H 1.2507097 -2.2263355 -0.8374715
-C 1.5026906 1.2249492 -0.6217036
-H 1.3885315 2.3644853 -0.7426280
-C 2.2800351 0.7262745 0.4121030
-H 2.9761740 1.3762078 1.0585648
-C -1.0056069 0.0284512 1.4595222
-C -1.3730271 -1.1596716 0.7568719
-C -1.9531688 0.7131924 -0.5074843
-H -0.5064868 0.0565378 2.3486516
-H -0.9686864 -2.1403234 1.1984366
-H -2.5805714 1.4286431 -1.0601391
-C -1.4864956 1.1325437 0.6672259
-H -1.5292283 2.2335769 1.1585332
-C -2.0868579 -0.7256742 -0.4616966
-H -1.8036928 -1.4872271 -1.1054347
-H -3.2437588 -1.0116685 -0.3542126
-22
--388.093322041     xinge                    runpoint      56     runisomer      10     304.526
-C 2.1033645 -0.7173375 0.4456677
-H 1.6260360 -1.1549691 1.2793928
-H 3.0793276 -1.2189921 0.4020792
-C 0.8308848 0.0736756 -1.4312316
-H -0.0237229 0.0309475 -2.0719987
-C 1.1863715 -1.0215382 -0.8055806
-H 1.2082675 -2.1745864 -0.8477059
-C 1.4987594 1.2192841 -0.6142040
-H 1.4192019 2.3573211 -0.7550068
-C 2.2747791 0.7311115 0.4043315
-H 2.9476004 1.3804644 1.0605251
-C -0.9930072 0.0276472 1.4589181
-C -1.3581604 -1.1615459 0.7446746
-C -1.9457965 0.7088275 -0.5051362
-H -0.5358786 0.0901823 2.3036398
-H -0.9336861 -2.0689795 1.1924020
-H -2.5821147 1.4853822 -1.0678991
-C -1.4918169 1.1415677 0.6692325
-H -1.5110566 2.1904427 1.1192195
-C -2.0717307 -0.7336128 -0.4664692
-H -1.8619614 -1.4824824 -1.0809281
-H -3.2325698 -1.0087618 -0.3452274
-22
--388.099583205     xinge                    runpoint      55     runisomer      10     320.157
-C 2.0931165 -0.7230495 0.4449399
-H 1.5952325 -1.2050352 1.3195574
-H 3.1217887 -1.2398786 0.3960956
-C 0.8165320 0.0788922 -1.4240669
-H -0.0268323 0.0484554 -2.0902283
-C 1.1832516 -1.0263584 -0.7907817
-H 1.1539080 -2.1042263 -0.8680320
-C 1.4948566 1.2145824 -0.6069119
-H 1.4487560 2.3319083 -0.7708027
-C 2.2690865 0.7376765 0.3963480
-H 2.9079664 1.3743628 1.0543720
-C -0.9838827 0.0247865 1.4525847
-C -1.3417059 -1.1606919 0.7360704
-C -1.9403234 0.7071116 -0.5041740
-H -0.5361702 0.1268770 2.3106920
-H -0.9067884 -2.0009830 1.1761158
-H -2.5742918 1.5248716 -1.0746070
-C -1.4961551 1.1516927 0.6734733
-H -1.4923948 2.1345230 1.0690325
-C -2.0595514 -0.7421860 -0.4687757
-H -1.9066758 -1.5002301 -1.0999361
-H -3.2038595 -0.9978828 -0.3350349
-22
--388.096941614     xinge                    runpoint      54     runisomer      10     318.117
-C 2.0838557 -0.7301147 0.4435697
-H 1.5673547 -1.2484092 1.3581424
-H 3.1521787 -1.2573210 0.3884999
-C 0.8026226 0.0850802 -1.4155621
-H -0.0273669 0.0741899 -2.1157262
-C 1.1822232 -1.0322897 -0.7739909
-H 1.0888934 -2.0347349 -0.8981502
-C 1.4907462 1.2107832 -0.6003907
-H 1.4758384 2.2931195 -0.7899893
-C 2.2628609 0.7450380 0.3885018
-H 2.8619012 1.3614501 1.0434392
-C -0.9780905 0.0203349 1.4410015
-C -1.3241225 -1.1558962 0.7305268
-C -1.9368905 0.7084314 -0.5047305
-H -0.5108279 0.1657074 2.3639558
-H -0.8808581 -1.9543838 1.1566515
-H -2.5548688 1.5418381 -1.0780694
-C -1.4994027 1.1606483 0.6789279
-H -1.4740109 2.0888805 1.0182102
-C -2.0500417 -0.7512865 -0.4688619
-H -1.9386574 -1.5375500 -1.1600089
-H -3.1614789 -0.9795738 -0.3222522
-22
--388.104747235     xinge                    runpoint      53     runisomer      10     334.994
-C 2.0757638 -0.7389966 0.4424007
-H 1.5489481 -1.2791151 1.3852389
-H 3.1631512 -1.2678677 0.3802322
-C 0.7893727 0.0917027 -1.4055238
-H -0.0224881 0.1068489 -2.1447604
-C 1.1828220 -1.0364755 -0.7557954
-H 1.0127462 -1.9930611 -0.9391847
-C 1.4861594 1.2074908 -0.5951723
-H 1.4992654 2.2500546 -0.8132121
-C 2.2558570 0.7520356 0.3809220
-H 2.8164303 1.3478872 1.0339322
-C -0.9742218 0.0152364 1.4271565
-C -1.3059523 -1.1464645 0.7273060
-C -1.9353746 0.7127779 -0.5066358
-H -0.4768566 0.2014282 2.4305728
-H -0.8488165 -1.9436229 1.1407083
-H -2.5243991 1.5350752 -1.0784303
-C -1.5016440 1.1655100 0.6842138
-H -1.4552861 2.0849973 0.9794154
-C -2.0424644 -0.7619021 -0.4682310
-H -1.9610944 -1.5761223 -1.2430454
-H -3.1125244 -0.9556646 -0.3055268
-22
--388.107340731     xinge                    runpoint      52     runisomer      10     341.201
-C 2.0689290 -0.7497917 0.4419336
-H 1.5432760 -1.2941227 1.3960144
-H 3.1518341 -1.2701829 0.3719659
-C 0.7769779 0.0983698 -1.3938600
-H -0.0095016 0.1446514 -2.1732196
-C 1.1846060 -1.0373362 -0.7368204
-H 0.9243542 -1.9922775 -0.9918567
-C 1.4808116 1.2040932 -0.5916940
-H 1.5183561 2.2144951 -0.8418504
-C 2.2477999 0.7574818 0.3735986
-H 2.7792455 1.3408798 1.0334690
-C -0.9710839 0.0105350 1.4136614
-C -1.2872293 -1.1331110 0.7260484
-C -1.9354432 0.7197055 -0.5095316
-H -0.4473368 0.2285513 2.4842337
-H -0.8104131 -1.9686177 1.1284672
-H -2.4858165 1.5073314 -1.0779804
-C -1.5030536 1.1650641 0.6886087
-H -1.4349068 2.1354680 0.9572119
-C -2.0358944 -0.7746042 -0.4684589
-H -1.9759407 -1.6001116 -1.3299837
-H -3.0676881 -0.9293373 -0.2835035
-22
--388.098854505     xinge                    runpoint      51     runisomer      10     321.248
-C 2.0633543 -0.7623022 0.4424800
-H 1.5511600 -1.2926554 1.3892996
-H 3.1191204 -1.2646350 0.3640563
-C 0.7656415 0.1048569 -1.3805638
-H 0.0132383 0.1854442 -2.1974747
-C 1.1865938 -1.0359855 -0.7182236
-H 0.8287611 -2.0157697 -1.0505787
-C 1.4744306 1.2001387 -0.5903157
-H 1.5330186 2.1961861 -0.8772342
-C 2.2386729 0.7605326 0.3667076
-H 2.7550626 1.3448728 1.0469008
-C -0.9679345 0.0071351 1.4021685
-C -1.2674419 -1.1179053 0.7267391
-C -1.9365344 0.7282554 -0.5128585
-H -0.4286663 0.2437479 2.5117227
-H -0.7728299 -2.0149589 1.1142576
-H -2.4448346 1.4661629 -1.0818587
-C -1.5036809 1.1613436 0.6923686
-H -1.4134676 2.2161882 0.9449372
-C -2.0293301 -0.7891924 -0.4706696
-H -1.9842214 -1.6016818 -1.4071064
-H -3.0393522 -0.9043119 -0.2547967
-22
--388.090643746     xinge                    runpoint      50     runisomer      10     300.698
-C 2.0588915 -0.7760308 0.4441906
-H 1.5712986 -1.2759249 1.3671929
-H 3.0700846 -1.2534376 0.3564384
-C 0.7555873 0.1110232 -1.3656799
-H 0.0459124 0.2269380 -2.2150400
-C 1.1873283 -1.0343648 -0.7015373
-H 0.7367034 -2.0389090 -1.1052170
-C 1.4668201 1.1958010 -0.5914058
-H 1.5433081 2.1969981 -0.9189317
-C 2.2289229 0.7609935 0.3609121
-H 2.7428587 1.3582748 1.0722361
-C -0.9642756 0.0058061 1.3937636
-C -1.2461028 -1.1032603 0.7291736
-C -1.9378414 0.7369859 -0.5157465
-H -0.4232771 0.2455789 2.5079444
-H -0.7441947 -2.0650488 1.0928672
-H -2.4100191 1.4242625 -1.0988147
-C -1.5034975 1.1571847 0.6957857
-H -1.3930404 2.2947538 0.9354481
-C -2.0221378 -0.8050769 -0.4754710
-H -1.9867091 -1.5786654 -1.4655594
-H -3.0350096 -0.8833192 -0.2188075
-22
--388.088983658     xinge                    runpoint      49     runisomer      10     295.748
-C 2.0551311 -0.7901071 0.4469442
-H 1.5999470 -1.2475138 1.3359390
-H 3.0153083 -1.2412032 0.3484089
-C 0.7470395 0.1167462 -1.3492830
-H 0.0872045 0.2669575 -2.2249730
-C 1.1854881 -1.0336577 -0.6880658
-H 0.6578970 -2.0469438 -1.1473860
-C 1.4579537 1.1918903 -0.5953377
-H 1.5488965 2.2102126 -0.9638245
-C 2.2192713 0.7592139 0.3571888
-H 2.7374886 1.3748650 1.1018333
-C -0.9597553 0.0071883 1.3891762
-C -1.2230934 -1.0912102 0.7327428
-C -1.9385600 0.7443996 -0.5171993
-H -0.4314002 0.2339313 2.4724421
-H -0.7294117 -2.1055449 1.0624996
-H -2.3897908 1.3950809 -1.1387202
-C -1.5025458 1.1544714 0.6988013
-H -1.3753589 2.3506087 0.9255473
-C -2.0145254 -0.8215763 -0.4828971
-H -1.9840842 -1.5322163 -1.5000471
-H -3.0510522 -0.8675128 -0.1773222
-22
--388.091830563     xinge                    runpoint      48     runisomer      10     301.912
-C 2.0513762 -0.8032189 0.4501492
-H 1.6303272 -1.2140088 1.3075570
-H 2.9711742 -1.2350653 0.3383851
-C 0.7402024 0.1219173 -1.3314867
-H 0.1345276 0.3036018 -2.2279491
-C 1.1801545 -1.0343152 -0.6786513
-H 0.5986332 -2.0344518 -1.1722445
-C 1.4480386 1.1893729 -0.6023031
-H 1.5491337 2.2257738 -1.0073004
-C 2.2103285 0.7557478 0.3563411
-H 2.7334328 1.3879018 1.1272295
-C -0.9542203 0.0116846 1.3886908
-C -1.1986397 -1.0831696 0.7365746
-C -1.9384680 0.7498028 -0.5168435
-H -0.4512323 0.2099714 2.4090834
-H -0.7298913 -2.1286192 1.0242457
-H -2.3857655 1.3827803 -1.2040005
-C -1.5009352 1.1541806 0.7011692
-H -1.3613958 2.3742303 0.9145751
-C -2.0072964 -0.8379242 -0.4924112
-H -1.9769356 -1.4659917 -1.5086274
-H -3.0756008 -0.8574206 -0.1347069
-22
--388.093152671     xinge                    runpoint      47     runisomer      10     304.632
-C 2.0470132 -0.8138769 0.4526978
-H 1.6533836 -1.1843046 1.2993029
-H 2.9543716 -1.2422529 0.3242902
-C 0.7352095 0.1264577 -1.3124763
-H 0.1844761 0.3353180 -2.2260035
-C 1.1708073 -1.0364127 -0.6736604
-H 0.5623011 -2.0011673 -1.1776647
-C 1.4375137 1.1889399 -0.6121095
-H 1.5434455 2.2353421 -1.0451210
-C 2.2023724 0.7511356 0.3586710
-H 2.7269558 1.3926783 1.1424631
-C -0.9479061 0.0192710 1.3917710
-C -1.1731886 -1.0798327 0.7397602
-C -1.9380938 0.7535439 -0.5154208
-H -0.4774388 0.1767351 2.3290866
-H -0.7443466 -2.1313351 0.9810010
-H -2.3908996 1.3794041 -1.2842699
-C -1.4987851 1.1567411 0.7026378
-H -1.3515632 2.3627634 0.9029844
-C -2.0012199 -0.8531727 -0.5029682
-H -1.9657717 -1.3865400 -1.4941022
-H -3.0963793 -0.8537059 -0.0961901
-22
--388.092393711     xinge                    runpoint      46     runisomer      10     303.607
-C 2.0421272 -0.8212475 0.4535316
-H 1.6625458 -1.1651733 1.3249378
-H 2.9697034 -1.2646497 0.3053226
-C 0.7320856 0.1303397 -1.2925530
-H 0.2334570 0.3608925 -2.2218948
-C 1.1572997 -1.0398380 -0.6730109
-H 0.5499572 -1.9499911 -1.1635699
-C 1.4269965 1.1908719 -0.6241397
-H 1.5316077 2.2342300 -1.0744787
-C 2.1953306 0.7458289 0.3639357
-H 2.7165128 1.3870690 1.1449434
-C -0.9417392 0.0293367 1.3964448
-C -1.1473166 -1.0810629 0.7415103
-C -1.9381597 0.7562279 -0.5141612
-H -0.4979542 0.1398858 2.2572142
-H -0.7692560 -2.1156621 0.9368316
-H -2.3960396 1.3742728 -1.3635263
-C -1.4961928 1.1621578 0.7030188
-H -1.3458283 2.3181801 0.8918119
-C -1.9967322 -0.8661131 -0.5129376
-H -1.9509057 -1.3041877 -1.4672164
-H -3.1049963 -0.8571398 -0.0662757
-22
--388.091546808     xinge                    runpoint      45     runisomer      10     297.062
-C 2.0373815 -0.8257641 0.4526726
-H 1.6596368 -1.1561365 1.3812199
-H 3.0056717 -1.2967289 0.2833512
-C 0.7307036 0.1335992 -1.2721946
-H 0.2783047 0.3793242 -2.2181362
-C 1.1399151 -1.0442378 -0.6761545
-H 0.5596857 -1.8875624 -1.1323481
-C 1.4171915 1.1950733 -0.6374354
-H 1.5138381 2.2215783 -1.0942995
-C 2.1888595 0.7401484 0.3714445
-H 2.7026355 1.3714451 1.1353974
-C -0.9373427 0.0408579 1.3993530
-C -1.1217114 -1.0858238 0.7412140
-C -1.9391429 0.7581632 -0.5140348
-H -0.4937044 0.1061518 2.2313435
-H -0.7989458 -2.0896353 0.8966358
-H -2.3949349 1.3607893 -1.4286285
-C -1.4932505 1.1698919 0.7021605
-H -1.3434882 2.2485297 0.8828069
-C -1.9939893 -0.8753463 -0.5199911
-H -1.9320660 -1.2324736 -1.4493342
-H -3.0972715 -0.8683846 -0.0481816
-22
--388.075700273     xinge                    runpoint      44     runisomer      10     261.146
-C 2.0333402 -0.8285339 0.4511708
-H 1.6526009 -1.1517960 1.4499807
-H 3.0449246 -1.3301636 0.2616974
-C 0.7307811 0.1363329 -1.2520852
-H 0.3166715 0.3896762 -2.2161059
-C 1.1195566 -1.0487242 -0.6819684
-H 0.5841194 -1.8274513 -1.0906963
-C 1.4087830 1.2011118 -0.6508279
-H 1.4908226 2.2003058 -1.1053331
-C 2.1824208 0.7342265 0.3801862
-H 2.6879100 1.3486781 1.1177931
-C -0.9355624 0.0529932 1.3986729
-C -1.0971454 -1.0922625 0.7384280
-C -1.9412299 0.7593689 -0.5155438
-H -0.4553053 0.0778954 2.2694016
-H -0.8261138 -2.0682862 0.8656219
-H -2.3847002 1.3367045 -1.4716349
-C -1.4901353 1.1785081 0.6998330
-H -1.3424604 2.1721384 0.8791245
-C -1.9929687 -0.8797904 -0.5218493
-H -1.9082336 -1.1824818 -1.4642613
-H -3.0725899 -0.8878608 -0.0436653
-22
--388.070662605     xinge                    runpoint      43     runisomer      10     248.909
-C 2.0302564 -0.8305010 0.4500938
-H 1.6488056 -1.1474144 1.5123733
-H 3.0738292 -1.3581975 0.2433104
-C 0.7319077 0.1386720 -1.2330814
-H 0.3470873 0.3911002 -2.2157320
-C 1.0979827 -1.0514603 -0.6886407
-H 0.6072300 -1.7944871 -1.0517822
-C 1.4023441 1.2082398 -0.6630663
-H 1.4636719 2.1771048 -1.1102006
-C 2.1753695 0.7279848 0.3889588
-H 2.6768570 1.3240111 1.0990128
-C -0.9351337 0.0651057 1.3964480
-C -1.0742999 -1.0982136 0.7329218
-C -1.9444012 0.7597324 -0.5187852
-H -0.3981398 0.0542249 2.3433289
-H -0.8441269 -2.0694552 0.8481413
-H -2.3648728 1.3026410 -1.4891441
-C -1.4872080 1.1854253 0.6955892
-H -1.3385231 2.1207533 0.8861850
-C -1.9933405 -0.8793635 -0.5182955
-H -1.8792243 -1.1548622 -1.5148134
-H -3.0338969 -0.9157171 -0.0526440
-22
--388.080161038     xinge                    runpoint      42     runisomer      10     268.788
-C 2.0281584 -0.8322081 0.4500529
-H 1.6524357 -1.1406360 1.5559643
-H 3.0845644 -1.3766881 0.2300776
-C 0.7335969 0.1407480 -1.2161293
-H 0.3687675 0.3830562 -2.2158642
-C 1.0772738 -1.0502565 -0.6941734
-H 0.6099593 -1.8175342 -1.0305387
-C 1.3982915 1.2154776 -0.6729402
-H 1.4336797 2.1614597 -1.1129525
-C 2.1670787 0.7212276 0.3965905
-H 2.6748826 1.3037530 1.0870888
-C -0.9343648 0.0763897 1.3953422
-C -1.0534604 -1.1023439 0.7247871
-C -1.9484880 0.7590662 -0.5235239
-H -0.3425849 0.0360793 2.4176766
-H -0.8506509 -2.1009724 0.8461486
-H -2.3368466 1.2612983 -1.4818427
-C -1.4848646 1.1881815 0.6889442
-H -1.3272165 2.1246074 0.9096593
-C -1.9942199 -0.8747220 -0.5114737
-H -1.8473583 -1.1426413 -1.5792380
-H -2.9885743 -0.9520112 -0.0725915
-22
--388.077580423     xinge                    runpoint      41     runisomer      10     264.439
-C 2.0269459 -0.8338827 0.4512818
-H 1.6649686 -1.1308609 1.5744998
-H 3.0740158 -1.3836691 0.2228622
-C 0.7353245 0.1427148 -1.2021658
-H 0.3813917 0.3655968 -2.2150034
-C 1.0579532 -1.0453845 -0.6977893
-H 0.5919673 -1.8968229 -1.0278484
-C 1.3968888 1.2219217 -0.6794757
-H 1.4019082 2.1620646 -1.1173774
-C 2.1572002 0.7139278 0.4023034
-H 2.6855638 1.2920780 1.0872501
-C -0.9322535 0.0860095 1.3967227
-C -1.0344794 -1.1049012 0.7144252
-C -1.9531892 0.7570577 -0.5291710
-H -0.3008178 0.0252235 2.4723531
-H -0.8482481 -2.1523963 0.8586112
-H -2.3039451 1.2175934 -1.4553834
-C -1.4830458 1.1873379 0.6800508
-H -1.3095184 2.1781760 0.9480064
-C -1.9942031 -0.8665152 -0.5039329
-H -1.8159915 -1.1392797 -1.6338065
-H -2.9490125 -0.9972176 -0.0983276
-22
--388.070788508     xinge                    runpoint      40     runisomer      10     249.218
-C 2.0263994 -0.8355456 0.4537633
-H 1.6860080 -1.1185510 1.5663487
-H 3.0428515 -1.3789792 0.2215951
-C 0.7365884 0.1447679 -1.1920204
-H 0.3849084 0.3395729 -2.2119984
-C 1.0390332 -1.0399765 -0.6998309
-H 0.5707054 -1.9994772 -1.0320614
-C 1.3982481 1.2272058 -0.6821791
-H 1.3690235 2.1813239 -1.1243931
-C 2.1458934 0.7064759 0.4060064
-H 2.7077989 1.2880716 1.0984045
-C -0.9283710 0.0933013 1.4009855
-C -1.0170844 -1.1069200 0.7024180
-C -1.9580446 0.7531909 -0.5346153
-H -0.2783530 0.0229251 2.4987934
-H -0.8410061 -2.2045946 0.8824093
-H -2.2717859 1.1792631 -1.4223244
-C -1.4812680 1.1857339 0.6697865
-H -1.2912030 2.2483272 0.9917585
-C -1.9917797 -0.8551676 -0.4975049
-H -1.7876971 -1.1407807 -1.6642208
-H -2.9293075 -1.0526700 -0.1236944
-22
--388.073327688     xinge                    runpoint      39     runisomer      10     254.914
-C 2.0261093 -0.8370370 0.4572410
-H 1.7136193 -1.1050210 1.5340812
-H 2.9956857 -1.3644101 0.2251530
-C 0.7369817 0.1470783 -1.1862992
-H 0.3794052 0.3066899 -2.2065341
-C 1.0198258 -1.0369993 -0.7004706
-H 0.5595437 -2.0941363 -1.0343768
-C 1.4022930 1.2316627 -0.6811241
-H 1.3358159 2.2132468 -1.1310749
-C 2.1337777 0.6995835 0.4081858
-H 2.7360788 1.2866374 1.1142342
-C -0.9226157 0.0978585 1.4080056
-C -1.0010822 -1.1092000 0.6894057
-C -1.9624810 0.7467914 -0.5382248
-H -0.2771559 0.0297828 2.4942572
-H -0.8321060 -2.2417708 0.9136228
-H -2.2476458 1.1563157 -1.4017840
-C -1.4790753 1.1855892 0.6591145
-H -1.2771975 2.3077449 1.0313058
-C -1.9862053 -0.8410744 -0.4930647
-H -1.7638115 -1.1447615 -1.6644263
-H -2.9354572 -1.1191932 -0.1457394
-22
--388.081429495     xinge                    runpoint      38     runisomer      10     274.51
-C 2.0253986 -0.8379331 0.4611520
-H 1.7441644 -1.0926524 1.4855992
-H 2.9421633 -1.3443591 0.2309431
-C 0.7362711 0.1497032 -1.1852944
-H 0.3650581 0.2693768 -2.1993319
-C 1.0002649 -1.0380798 -0.6995325
-H 0.5635014 -2.1630888 -1.0314408
-C 1.4087206 1.2359586 -0.6767877
-H 1.3037358 2.2475031 -1.1326000
-C 2.1216461 0.6939542 0.4095227
-H 2.7635405 1.2820892 1.1274498
-C -0.9151200 0.0995477 1.4173138
-C -0.9863716 -1.1120148 0.6760287
-C -1.9661087 0.7374343 -0.5386929
-H -0.2969165 0.0458043 2.4596187
-H -0.8235050 -2.2549444 0.9483510
-H -2.2367633 1.1563199 -1.4095586
-C -1.4761492 1.1878523 0.6488349
-H -1.2700729 2.3424740 1.0602306
-C -1.9780628 -0.8249528 -0.4906243
-H -1.7446175 -1.1496407 -1.6337244
-H -2.9587617 -1.1937580 -0.1667013
-22
--388.087090235     xinge                    runpoint      37     runisomer      10     289.118
-C 2.0233205 -0.8374504 0.4644919
-H 1.7720538 -1.0853215 1.4360486
-H 2.8973560 -1.3261865 0.2345809
-C 0.7344206 0.1525317 -1.1889414
-H 0.3421570 0.2304989 -2.1919858
-C 0.9805636 -1.0437537 -0.6967637
-H 0.5829530 -2.1982932 -1.0227095
-C 1.4170223 1.2406280 -0.6698268
-H 1.2747777 2.2747517 -1.1247541
-C 2.1102138 0.6900440 0.4106217
-H 2.7845667 1.2706368 1.1328094
-C -0.9062886 0.0984731 1.4280068
-C -0.9729057 -1.1152107 0.6629067
-C -1.9690905 0.7255494 -0.5363257
-H -0.3344454 0.0703449 2.4003672
-H -0.8162684 -2.2409926 0.9831073
-H -2.2379465 1.1775063 -1.4429723
-C -1.4722501 1.1926385 0.6396341
-H -1.2708372 2.3472123 1.0747803
-C -1.9686359 -0.8079093 -0.4897330
-H -1.7294912 -1.1544893 -1.5756529
-H -2.9833712 -1.2691081 -0.1903640
-22
--388.090694812     xinge                    runpoint      36     runisomer      10     299.615
-C 2.0189606 -0.8346230 0.4658376
-H 1.7906624 -1.0882127 1.4065180
-H 2.8773710 -1.3179906 0.2309318
-C 0.7315744 0.1552812 -1.1968586
-H 0.3112383 0.1930066 -2.1863916
-C 0.9610089 -1.0537853 -0.6919983
-H 0.6161115 -2.1973103 -1.0087950
-C 1.4265368 1.2458619 -0.6609520
-H 1.2510030 2.2892291 -1.1050968
-C 2.1000180 0.6880033 0.4119359
-H 2.7958091 1.2509494 1.1279262
-C -0.8970021 0.0949340 1.4383982
-C -0.9606629 -1.1183100 0.6506174
-C -1.9719521 0.7123408 -0.5327364
-H -0.3810901 0.1020638 2.3309934
-H -0.8108009 -2.2016355 1.0151586
-H -2.2455528 1.2100068 -1.4840519
-C -1.4672036 1.1995855 0.6320818
-H -1.2795972 2.3216677 1.0730500
-C -1.9590600 -0.7911155 -0.4896987
-H -1.7167075 -1.1595683 -1.4988564
-H -2.9965663 -1.3370755 -0.2185380
-22
--388.097826484     xinge                    runpoint      35     runisomer      10     315.201
-C 2.0120625 -0.8290209 0.4640513
-H 1.7958785 -1.1051885 1.4125051
-H 2.8885128 -1.3227223 0.2173690
-C 0.7279813 0.1575387 -1.2084572
-H 0.2733164 0.1596356 -2.1839165
-C 0.9419203 -1.0673040 -0.6851844
-H 0.6597650 -2.1623156 -0.9911100
-C 1.4365256 1.2515071 -0.6508737
-H 1.2341016 2.2891716 -1.0731027
-C 2.0913781 0.6876937 0.4137613
-H 2.7964119 1.2239388 1.1131858
-C -0.8888662 0.0893205 1.4455460
-C -0.9496363 -1.1205241 0.6396385
-C -1.9751251 0.6991900 -0.5294464
-H -0.4194983 0.1396962 2.2810061
-H -0.8068886 -2.1434541 1.0431242
-H -2.2544380 1.2431837 -1.5152407
-C -1.4609561 1.2079369 0.6265118
-H -1.2956747 2.2699196 1.0550044
-C -1.9501266 -0.7754845 -0.4894381
-H -1.7028345 -1.1675721 -1.4190110
-H -2.9917619 -1.3911710 -0.2507774
-22
--388.093584917     xinge                    runpoint      34     runisomer      10     302.927
-C 2.0032038 -0.8213699 0.4593498
-H 1.7896098 -1.1346280 1.4490735
-H 2.9216995 -1.3351350 0.1959900
-C 0.7239151 0.1588426 -1.2230602
-H 0.2301196 0.1327177 -2.1847252
-C 0.9237042 -1.0827132 -0.6763032
-H 0.7090132 -2.1024743 -0.9725452
-C 1.4462490 1.2571133 -0.6402535
-H 1.2250350 2.2767333 -1.0300475
-C 2.0843657 0.6887305 0.4162117
-H 2.7882306 1.1925602 1.0916910
-C -0.8836774 0.0819278 1.4461166
-C -0.9398341 -1.1207408 0.6302439
-C -1.9787846 0.6873280 -0.5272876
-H -0.4296441 0.1840303 2.2856373
-H -0.8036388 -2.0783864 1.0679329
-H -2.2616833 1.2694010 -1.5261861
-C -1.4536491 1.2163767 0.6228289
-H -1.3172662 2.2027052 1.0236445
-C -1.9424238 -0.7615266 -0.4874655
-H -1.6824652 -1.1843699 -1.3578440
-H -2.9672561 -1.4272041 -0.2853408
-22
--388.076636879     xinge                    runpoint      33     runisomer      10     266.136
-C 1.9932733 -0.8131084 0.4530296
-H 1.7775708 -1.1699684 1.4963019
-H 2.9608517 -1.3465613 0.1714930
-C 0.7196097 0.1587639 -1.2399968
-H 0.1841394 0.1140749 -2.1876974
-C 0.9069170 -1.0973412 -0.6651709
-H 0.7569033 -2.0394599 -0.9592594
-C 1.4550522 1.2619633 -0.6296413
-H 1.2236791 2.2580264 -0.9789035
-C 2.0787768 0.6905162 0.4191857
-H 2.7760779 1.1616337 1.0692594
-C -0.8814555 0.0732074 1.4399577
-C -0.9312805 -1.1176819 0.6223817
-C -1.9828956 0.6777876 -0.5265060
-H -0.4117516 0.2351375 2.3447533
-H -0.7996225 -2.0224950 1.0933996
-H -2.2661961 1.2841996 -1.5129268
-C -1.4456693 1.2226690 0.6203092
-H -1.3409882 2.1420395 0.9871631
-C -1.9362833 -0.7496564 -0.4827596
-H -1.6506448 -1.2152289 -1.3321509
-H -2.9246186 -1.4430420 -0.3199125
-22
--388.079285608     xinge                    runpoint      32     runisomer      10     268.313
-C 1.9830137 -0.8055555 0.4463484
-H 1.7650022 -1.2041498 1.5354576
-H 2.9924102 -1.3502053 0.1481743
-C 0.7152407 0.1569947 -1.2586345
-H 0.1383291 0.1049121 -2.1909793
-C 0.8921368 -1.1074520 -0.6512803
-H 0.7961659 -2.0088096 -0.9619460
-C 1.4624373 1.2651281 -0.6194392
-H 1.2286322 2.2427064 -0.9239567
-C 2.0741738 0.6923169 0.4223969
-H 2.7671128 1.1371036 1.0536285
-C -0.8806001 0.0642608 1.4301520
-C -0.9239525 -1.1104603 0.6158102
-C -1.9872898 0.6713630 -0.5269640
-H -0.3845610 0.2868318 2.4224688
-H -0.7936858 -1.9897507 1.1241283
-H -2.2682034 1.2858546 -1.4761781
-C -1.4375231 1.2237336 0.6177145
-H -1.3627435 2.1206236 0.9586024
-C -1.9314500 -0.7408011 -0.4759108
-H -1.6076763 -1.2569318 -1.3397082
-H -2.8680165 -1.4385786 -0.3519548
-22
--388.080410683     xinge                    runpoint      31     runisomer      10     268.999
-C 1.9729337 -0.7995857 0.4400987
-H 1.7551796 -1.2320594 1.5552229
-H 3.0080353 -1.3424852 0.1288336
-C 0.7109423 0.1534379 -1.2783737
-H 0.0955831 0.1057026 -2.1927528
-C 0.8795067 -1.1105119 -0.6343563
-H 0.8245613 -2.0344537 -0.9888641
-C 1.4680569 1.2657019 -0.6099719
-H 1.2377028 2.2413169 -0.8695823
-C 2.0701311 0.6934616 0.4255938
-H 2.7679275 1.1239451 1.0516378
-C -0.8798171 0.0564144 1.4194686
-C -0.9176697 -1.0993134 0.6105271
-C -1.9917125 0.6684422 -0.5282386
-H -0.3627633 0.3313229 2.4885086
-H -0.7861462 -1.9831621 1.1603412
-H -2.2691993 1.2756207 -1.4210010
-C -1.4294852 1.2177921 0.6142963
-H -1.3810995 2.1572477 0.9455243
-C -1.9270547 -0.7361704 -0.4686347
-H -1.5590674 -1.2985696 -1.3646388
-H -2.8046546 -1.4165507 -0.3789479
-22
--388.065216652     xinge                    runpoint      30     runisomer      10     234.166
-C 1.9633679 -0.7956552 0.4347245
-H 1.7497239 -1.2506747 1.5505583
-H 3.0038006 -1.3224184 0.1148570
-C 0.7068398 0.1482262 -1.2986261
-H 0.0582251 0.1161667 -2.1918501
-C 0.8686860 -1.1078910 -0.6154167
-H 0.8450971 -2.0972175 -1.0332348
-C 1.4716095 1.2632844 -0.6016312
-H 1.2493553 2.2595565 -0.8184131
-C 2.0666122 0.6935850 0.4288988
-H 2.7800121 1.1234539 1.0651514
-C -0.8784777 0.0507747 1.4095174
-C -0.9121005 -1.0856170 0.6069471
-C -1.9958042 0.6687706 -0.5295481
-H -0.3528985 0.3633322 2.5278567
-H -0.7788210 -1.9940121 1.1959216
-H -2.2724147 1.2589155 -1.3579329
-C -1.4215352 1.2065831 0.6105881
-H -1.3977083 2.2313124 0.9411049
-C -1.9218519 -0.7362914 -0.4625243
-H -1.5111040 -1.3299170 -1.3920072
-H -2.7461846 -1.3842494 -0.3986325
-22
--388.057891314     xinge                    runpoint      29     runisomer      10     217.175
-C 1.9545218 -0.7938984 0.4304620
-H 1.7490911 -1.2587162 1.5208389
-H 2.9793104 -1.2909941 0.1064210
-C 0.7030865 0.1416397 -1.3187848
-H 0.0276751 0.1353915 -2.1880831
-C 0.8593466 -1.1024607 -0.5961879
-H 0.8598624 -2.1623280 -1.0801554
-C 1.4727545 1.2583338 -0.5949118
-H 1.2638171 2.2936968 -0.7707515
-C 2.0640718 0.6926882 0.4328848
-H 2.7982760 1.1326702 1.0898596
-C -0.8763029 0.0481754 1.4012390
-C -0.9069003 -1.0711276 0.6055630
-C -1.9990288 0.6713484 -0.5296273
-H -0.3570097 0.3800071 2.5346485
-H -0.7737256 -2.0099825 1.2226509
-H -2.2833981 1.2463368 -1.3036925
-C -1.4137084 1.1931976 0.6074379
-H -1.4134055 2.3083071 0.9351797
-C -1.9143221 -0.7405798 -0.4586353
-H -1.4686103 -1.3451919 -1.4126477
-H -2.7092696 -1.3543394 -0.4092923
-22
--388.069929824     xinge                    runpoint      28     runisomer      10     244.929
-C 1.9464432 -0.7941482 0.4273758
-H 1.7527909 -1.2566429 1.4693853
-H 2.9377917 -1.2510691 0.1024163
-C 0.6998798 0.1340263 -1.3382149
-H 0.0043019 0.1620308 -2.1822778
-C 0.8512502 -1.0961136 -0.5781075
-H 0.8691665 -2.2077341 -1.1182451
-C 1.4711967 1.2519193 -0.5902438
-H 1.2823306 2.3328989 -0.7260597
-C 2.0631157 0.6909839 0.4382504
-H 2.8146329 1.1466404 1.1184831
-C -0.8731502 0.0491999 1.3952592
-C -0.9018133 -1.0573792 0.6066264
-C -2.0007700 0.6747867 -0.5271249
-H -0.3750447 0.3800736 2.5076348
-H -0.7721107 -2.0214625 1.2344377
-H -2.3087764 1.2503171 -1.2758706
-C -1.4061699 1.1799067 0.6052671
-H -1.4275524 2.3650184 0.9225465
-C -1.9031388 -0.7479001 -0.4575891
-H -1.4349686 -1.3422925 -1.4217692
-H -2.7095312 -1.3396761 -0.4101490
-22
--388.082273767     xinge                    runpoint      27     runisomer      10     274.767
-C 1.9389192 -0.7958537 0.4252871
-H 1.7592921 -1.2473058 1.4045793
-H 2.8871725 -1.2076515 0.1000047
-C 0.6974556 0.1257586 -1.3562736
-H -0.0125000 0.1945011 -2.1760159
-C 0.8441521 -1.0897356 -0.5621816
-H 0.8728306 -2.2240011 -1.1411975
-C 1.4668435 1.2451191 -0.5877941
-H 1.3056348 2.3655130 -0.6845102
-C 2.0641122 0.6887420 0.4454445
-H 2.8221967 1.1608339 1.1444666
-C -0.8689674 0.0541670 1.3919174
-C -0.8966971 -1.0454869 0.6101005
-C -2.0007763 0.6783090 -0.5217811
-H -0.4054385 0.3635893 2.4491320
-H -0.7743043 -2.0230305 1.2284882
-H -2.3510339 1.2745378 -1.2790912
-C -1.3991268 1.1680721 0.6041509
-H -1.4390710 2.3903085 0.9021086
-C -1.8882800 -0.7577198 -0.4596805
-H -1.4124702 -1.3214763 -1.4173162
-H -2.7477634 -1.3421323 -0.4016516
-22
--388.081469779     xinge                    runpoint      26     runisomer      10     273.779
-C 1.9313970 -0.7979745 0.4236152
-H 1.7657860 -1.2370883 1.3418181
-H 2.8409417 -1.1679162 0.0941843
-C 0.6960574 0.1172324 -1.3723679
-H -0.0239194 0.2311227 -2.1711075
-C 0.8377893 -1.0836921 -0.5491117
-H 0.8706697 -2.2085278 -1.1459517
-C 1.4598741 1.2386391 -0.5874041
-H 1.3333021 2.3832246 -0.6472879
-C 2.0670325 0.6862239 0.4545112
-H 2.8170768 1.1721911 1.1636481
-C -0.8638866 0.0630194 1.3910035
-C -0.8915068 -1.0361123 0.6157380
-C -1.9994830 0.6821777 -0.5148387
-H -0.4441650 0.3326487 2.3673494
-H -0.7798499 -2.0131096 1.2050401
-H -2.4048092 1.3092953 -1.3003630
-C -1.3927701 1.1585460 0.6040164
-H -1.4469437 2.3802513 0.8748349
-C -1.8712483 -0.7702677 -0.4648830
-H -1.4022167 -1.2849681 -1.3997117
-H -2.8072658 -1.3517891 -0.3854444
-22
--388.077426048     xinge                    runpoint      25     runisomer      10     266.323
-C 1.9231772 -0.7991220 0.4213670
-H 1.7686044 -1.2358457 1.3024277
-H 2.8151399 -1.1394875 0.0787067
-C 0.6958720 0.1088645 -1.3860214
-H -0.0310732 0.2701403 -2.1689190
-C 0.8318960 -1.0780907 -0.5393707
-H 0.8625645 -2.1625005 -1.1314721
-C 1.4507018 1.2327311 -0.5886445
-H 1.3638939 2.3821018 -0.6162154
-C 2.0714672 0.6836512 0.4650895
-H 2.7985143 1.1793027 1.1745293
-C -0.8584821 0.0751401 1.3911361
-C -0.8862898 -1.0294095 0.6231049
-C -1.9976571 0.6868772 -0.5079357
-H -0.4820318 0.2931780 2.2830315
-H -0.7876165 -1.9939026 1.1671510
-H -2.4610159 1.3411574 -1.3221642
-C -1.3872575 1.1518666 0.6047218
-H -1.4503306 2.3355854 0.8428214
-C -1.8539676 -0.7855463 -0.4727305
-H -1.4033571 -1.2375337 -1.3731425
-H -2.8676002 -1.3579770 -0.3640182
-22
--388.084477724     xinge                    runpoint      24     runisomer      10     278.311
-C 1.9140376 -0.7983240 0.4177671
-H 1.7655325 -1.2518061 1.3022613
-H 2.8184578 -1.1264140 0.0499216
-C 0.6969797 0.1011153 -1.3969279
-H -0.0343980 0.3096200 -2.1698350
-C 0.8262250 -1.0727992 -0.5331839
-H 0.8484708 -2.0907895 -1.0987861
-C 1.4398992 1.2272479 -0.5909253
-H 1.3953545 2.3624507 -0.5933286
-C 2.0767002 0.6811530 0.4764910
-H 2.7686559 1.1824696 1.1782784
-C -0.8540109 0.0892976 1.3891561
-C -0.8811855 -1.0249823 0.6315489
-C -1.9959574 0.6924676 -0.5022535
-H -0.5020574 0.2557672 2.2364404
-H -0.7958530 -1.9719266 1.1207339
-H -2.5118371 1.3608954 -1.3322740
-C -1.3827082 1.1481819 0.6060622
-H -1.4486823 2.2622248 0.8092207
-C -1.8381160 -0.8027796 -0.4821121
-H -1.4116843 -1.1873520 -1.3480947
-H -2.9139586 -1.3549879 -0.3402118
-22
--388.076123476     xinge                    runpoint      23     runisomer      10     258.627
-C 1.9046643 -0.7958980 0.4132317
-H 1.7583773 -1.2835691 1.3364061
-H 2.8444603 -1.1268172 0.0104948
-C 0.6993368 0.0944801 -1.4049667
-H -0.0334629 0.3473754 -2.1731788
-C 0.8205678 -1.0672025 -0.5303926
-H 0.8284268 -2.0046797 -1.0525341
-C 1.4281037 1.2217071 -0.5936069
-H 1.4254168 2.3286945 -0.5805642
-C 2.0817922 0.6787058 0.4877698
-H 2.7323161 1.1838325 1.1787652
-C -0.8515820 0.1043489 1.3821304
-C -0.8764126 -1.0219556 0.6401663
-C -1.9948055 0.6986024 -0.4984357
-H -0.4893449 0.2281136 2.2644965
-H -0.8023700 -1.9579683 1.0740437
-H -2.5521489 1.3642839 -1.3246477
-C -1.3791858 1.1469031 0.6076867
-H -1.4420491 2.1750420 0.7787295
-C -1.8251257 -0.8205881 -0.4911955
-H -1.4191186 -1.1453052 -1.3423420
-H -2.9378415 -1.3413370 -0.3168165
-22
--388.063270974     xinge                    runpoint      22     runisomer      10     231.223
-C 1.8962279 -0.7930744 0.4090607
-H 1.7513191 -1.3217347 1.3845566
-H 2.8777969 -1.1356235 -0.0324917
-C 0.7028121 0.0894674 -1.4101673
-H -0.0273142 0.3810586 -2.1776281
-C 0.8147993 -1.0597416 -0.5301886
-H 0.8024044 -1.9271488 -1.0039595
-C 1.4159363 1.2153401 -0.5961067
-H 1.4520603 2.2892243 -0.5794911
-C 2.0857098 0.6761079 0.4978477
-H 2.6961410 1.1871668 1.1820595
-C -0.8502986 0.1199981 1.3719671
-C -0.8722012 -1.0193880 0.6479681
-C -1.9944130 0.7047309 -0.4967274
-H -0.4526493 0.2066992 2.3475696
-H -0.8050899 -1.9634287 1.0351899
-H -2.5793295 1.3507234 -1.2977699
-C -1.3767034 1.1462241 0.6089856
-H -1.4315563 2.1035542 0.7580670
-C -1.8160014 -0.8376309 -0.4982058
-H -1.4180849 -1.1198389 -1.3723128
-H -2.9353568 -1.3179440 -0.2962669
-22
--388.072299773     xinge                    runpoint      21     runisomer      10     248.241
-C 1.8897596 -0.7910218 0.4063941
-H 1.7477165 -1.3569145 1.4275204
-H 2.9045396 -1.1481153 -0.0719850
-C 0.7072459 0.0865424 -1.4126527
-H -0.0150819 0.4084563 -2.1818591
-C 0.8089405 -1.0478729 -0.5310978
-H 0.7696098 -1.8930425 -0.9708012
-C 1.4039246 1.2072281 -0.5979614
-H 1.4739864 2.2550559 -0.5911524
-C 2.0875636 0.6730894 0.5057576
-H 2.6662872 1.1964424 1.1942631
-C -0.8483575 0.1358741 1.3628447
-C -0.8686771 -1.0169280 0.6543092
-C -1.9947836 0.7102300 -0.4970495
-H -0.4112631 0.1875986 2.4395646
-H -0.8027981 -1.9922046 1.0082190
-H -2.5932500 1.3224667 -1.2538027
-C -1.3752559 1.1435795 0.6092099
-H -1.4190325 2.0862086 0.7543571
-C -1.8107500 -0.8532348 -0.5029349
-H -1.4095248 -1.1110491 -1.4358428
-H -2.9063536 -1.2871717 -0.2803171
-22
--388.071981827     xinge                    runpoint      20     runisomer      10     247.39
-C 1.8859086 -0.7904835 0.4058651
-H 1.7492008 -1.3831249 1.4534681
-H 2.9160210 -1.1610891 -0.1030610
-C 0.7124950 0.0860816 -1.4126092
-H 0.0034744 0.4278239 -2.1850891
-C 0.8031334 -1.0303421 -0.5322372
-H 0.7284753 -1.9223411 -0.9624139
-C 1.3924855 1.1966606 -0.5988435
-H 1.4907589 2.2357852 -0.6160615
-C 2.0869030 0.6695708 0.5109959
-H 2.6451827 1.2130834 1.2177675
-C -0.8445596 0.1511327 1.3574439
-C -0.8658139 -1.0151322 0.6590635
-C -1.9956599 0.7143788 -0.4989914
-H -0.3772308 0.1710129 2.5115245
-H -0.7954229 -2.0362287 0.9920737
-H -2.5971047 1.2849026 -1.1990050
-C -1.3749858 1.1387249 0.6080077
-H -1.4048642 2.1334618 0.7693170
-C -1.8084440 -0.8671677 -0.5067300
-H -1.4016505 -1.1135782 -1.5128797
-H -2.8549785 -1.2527977 -0.2697144
-22
--388.057945391     xinge                    runpoint      19     runisomer      10     216.149
-C 1.8849711 -0.7918464 0.4077112
-H 1.7561091 -1.3973746 1.4568143
-H 2.9082396 -1.1726434 -0.1229600
-C 0.7184451 0.0883491 -1.4102692
-H 0.0276791 0.4381698 -2.1874255
-C 0.7973097 -1.0095846 -0.5343929
-H 0.6801892 -1.9921412 -0.9670804
-C 1.3819677 1.1836266 -0.5985703
-H 1.5022250 2.2339761 -0.6541365
-C 2.0838138 0.6658396 0.5137045
-H 2.6303987 1.2343287 1.2491799
-C -0.8383002 0.1647688 1.3569504
-C -0.8634840 -1.0149418 0.6623770
-C -1.9963911 0.7162836 -0.5017226
-H -0.3557688 0.1585454 2.5509902
-H -0.7836640 -2.0813053 0.9835894
-H -2.5989256 1.2472999 -1.1446307
-C -1.3761287 1.1348676 0.6056532
-H -1.3882716 2.2133374 0.7971539
-C -1.8076825 -0.8790838 -0.5110969
-H -1.4019514 -1.1226374 -1.5826235
-H -2.7917451 -1.2205603 -0.2636527
-22
--388.058166338     xinge                    runpoint      18     runisomer      10     217.683
-C 1.8869233 -0.7952553 0.4118664
-H 1.7679686 -1.3988467 1.4364370
-H 2.8807394 -1.1818464 -0.1306978
-C 0.7250031 0.0934515 -1.4059026
-H 0.0559554 0.4394250 -2.1900255
-C 0.7911762 -0.9891872 -0.5385161
-H 0.6294085 -2.0664377 -0.9696996
-C 1.3727126 1.1689677 -0.5971174
-H 1.5077691 2.2433483 -0.7041939
-C 2.0787078 0.6624194 0.5144822
-H 2.6169957 1.2547873 1.2814062
-C -0.8293476 0.1759265 1.3616714
-C -0.8615265 -1.0170188 0.6644209
-C -1.9959523 0.7149676 -0.5041070
-H -0.3487039 0.1517521 2.5537033
-H -0.7685172 -2.1150178 0.9801047
-H -2.6112487 1.2216071 -1.1052624
-C -1.3787479 1.1351639 0.6026291
-H -1.3697051 2.2907388 0.8303961
-C -1.8066353 -0.8883566 -0.5170953
-H -1.4141674 -1.1354786 -1.6317313
-H -2.7356866 -1.1984681 -0.2588866
-22
--388.077575419     xinge                    runpoint      17     runisomer      10     263.369
-C 1.8914158 -0.8006164 0.4179660
-H 1.7836737 -1.3888433 1.3953602
-H 2.8362993 -1.1887033 -0.1270556
-C 0.7320768 0.1013178 -1.3998118
-H 0.0860920 0.4324290 -2.1949180
-C 0.7845181 -0.9716344 -0.5447580
-H 0.5809796 -2.1221797 -0.9631992
-C 1.3650487 1.1540083 -0.5946432
-H 1.5064192 2.2530945 -0.7634746
-C 2.0720471 0.6598027 0.5140427
-H 2.6005381 1.2693028 1.3073576
-C -0.8177862 0.1840758 1.3712873
-C -0.8597875 -1.0215083 0.6653419
-C -1.9935715 0.7098948 -0.5053987
-H -0.3560830 0.1518262 2.5197051
-H -0.7509802 -2.1299083 0.9800445
-H -2.6437673 1.2157301 -1.0904577
-C -1.3826585 1.1410713 0.5994502
-H -1.3507281 2.3457727 0.8633222
-C -1.8033397 -0.8942855 -0.5253798
-H -1.4389898 -1.1506638 -1.6536741
-H -2.7099032 -1.1948400 -0.2501182
-22
--388.089026572     xinge                    runpoint      16     runisomer      10     290.291
-C 1.8977505 -0.8074488 0.4252939
-H 1.8013754 -1.3716985 1.3420837
-H 2.7815270 -1.1944880 -0.1151404
-C 0.7395416 0.1116967 -1.3923396
-H 0.1158218 0.4186639 -2.2044160
-C 0.7773116 -0.9583409 -0.5526998
-H 0.5384958 -2.1485970 -0.9463574
-C 1.3592378 1.1400794 -0.5914521
-H 1.4975262 2.2534187 -0.8279095
-C 2.0642102 0.6582850 0.5130143
-H 2.5785053 1.2746776 1.3221887
-C -0.8040426 0.1890426 1.3848166
-C -0.8581309 -1.0280812 0.6652869
-C -1.9896108 0.7015385 -0.5059710
-H -0.3760788 0.1594974 2.4535989
-H -0.7318928 -2.1235004 0.9826794
-H -2.6929657 1.2262039 -1.0963345
-C -1.3874682 1.1527109 0.5967051
-H -1.3332191 2.3699260 0.8919771
-C -1.7971116 -0.8966095 -0.5359883
-H -1.4749516 -1.1674563 -1.6469449
-H -2.7240253 -1.2125768 -0.2345975
-22
--388.078990313     xinge                    runpoint      15     runisomer      10     269.391
-C 1.9048684 -0.8146817 0.4327097
-H 1.8183086 -1.3562139 1.2926222
-H 2.7276163 -1.2022865 -0.1011976
-C 0.7471881 0.1241744 -1.3839046
-H 0.1436422 0.3998019 -2.2201187
-C 0.7696742 -0.9500903 -0.5616961
-H 0.5044049 -2.1417050 -0.9206155
-C 1.3554401 1.1282767 -0.5879242
-H 1.4812145 2.2383071 -0.8928803
-C 2.0554700 0.6578969 0.5118620
-H 2.5504577 1.2701069 1.3239716
-C -0.7890172 0.1909601 1.4002952
-C -0.8564510 -1.0360116 0.6644095
-C -1.9852735 0.6910380 -0.5068253
-H -0.4031290 0.1748245 2.3691885
-H -0.7117955 -2.0979524 0.9879786
-H -2.7451378 1.2421385 -1.1109063
-C -1.3926670 1.1694089 0.5950104
-H -1.3190102 2.3610128 0.9136002
-C -1.7893663 -0.8957619 -0.5480240
-H -1.5187920 -1.1858093 -1.6147839
-H -2.7641059 -1.2460232 -0.2161608
-22
--388.077990364     xinge                    runpoint      14     runisomer      10     267.572
-C 1.9114668 -0.8207218 0.4388260
-H 1.8311876 -1.3547904 1.2685395
-H 2.6890030 -1.2168882 -0.0942318
-C 0.7546755 0.1381730 -1.3750291
-H 0.1694666 0.3773283 -2.2419041
-C 0.7617916 -0.9472258 -0.5710723
-H 0.4802545 -2.1014817 -0.8886594
-C 1.3537053 1.1194050 -0.5844541
-H 1.4584695 2.2060420 -0.9539532
-C 2.0459971 0.6584015 0.5108624
-H 2.5178974 1.2571706 1.3138783
-C -0.7743092 0.1901614 1.4141206
-C -0.8546975 -1.0442098 0.6628377
-C -1.9816587 0.6795096 -0.5086982
-H -0.4243029 0.1971196 2.2985886
-H -0.6907266 -2.0601576 0.9967743
-H -2.7871437 1.2536226 -1.1239185
-C -1.3977631 1.1899636 0.5948418
-H -1.3097234 2.3214363 0.9264834
-C -1.7822751 -0.8923929 -0.5598688
-H -1.5655800 -1.2069952 -1.5665611
-H -2.8083605 -1.2859693 -0.2012165
-22
--388.088453107     xinge                    runpoint      13     runisomer      10     286.352
-C 1.9164465 -0.8243809 0.4428326
-H 1.8378977 -1.3753274 1.2835409
-H 2.6768648 -1.2422574 -0.1018293
-C 0.7615469 0.1529391 -1.3663138
-H 0.1945944 0.3525123 -2.2675774
-C 0.7539129 -0.9495792 -0.5802124
-H 0.4664794 -2.0320956 -0.8541975
-C 1.3539771 1.1139565 -0.5814053
-H 1.4310507 2.1590896 -1.0075097
-C 2.0358519 0.6593248 0.5100605
-H 2.4841621 1.2397984 1.2963598
-C -0.7620448 0.1869821 1.4214013
-C -0.8528981 -1.0512884 0.6606210
-C -1.9793639 0.6678405 -0.5117927
-H -0.4202971 0.2261593 2.2899871
-H -0.6680037 -2.0214083 1.0109866
-H -2.8109546 1.2546381 -1.1298184
-C -1.4024062 1.2126397 0.5963297
-H -1.3064744 2.2595839 0.9306394
-C -1.7775331 -0.8868743 -0.5694545
-H -1.6091683 -1.2346338 -1.5191664
-H -2.8414254 -1.3246726 -0.1940498
-22
--388.071169715     xinge                    runpoint      12     runisomer      10     246.805
-C 1.9194799 -0.8260516 0.4451687
-H 1.8390976 -1.4121702 1.3295159
-H 2.6909499 -1.2772765 -0.1238141
-C 0.7672959 0.1675301 -1.3583526
-H 0.2209890 0.3266851 -2.2935718
-C 0.7464406 -0.9561065 -0.5885366
-H 0.4612443 -1.9455346 -0.8225747
-C 1.3561054 1.1120755 -0.5790578
-H 1.4013203 2.1040535 -1.0514122
-C 2.0249940 0.6600288 0.5092742
-H 2.4540897 1.2238802 1.2788711
-C -0.7530397 0.1817081 1.4205371
-C -0.8511393 -1.0558853 0.6577222
-C -1.9785460 0.6567513 -0.5159101
-H -0.3862475 0.2625346 2.3552147
-H -0.6424246 -1.9942399 1.0331172
-H -2.8132476 1.2424771 -1.1267973
-C -1.4064883 1.2348951 0.5990386
-H -1.3092033 2.1940098 0.9296275
-C -1.7760944 -0.8792616 -0.5747219
-H -1.6441048 -1.2743146 -1.4924967
-H -2.8558373 -1.3568907 -0.1960985
-22
--388.052351583     xinge                    runpoint      11     runisomer      10     201.921
-C 1.9210015 -0.8272932 0.4467227
-H 1.8371429 -1.4517137 1.3857835
-H 2.7206503 -1.3154050 -0.1521718
-C 0.7714702 0.1808679 -1.3516244
-H 0.2503635 0.3014473 -2.3162349
-C 0.7401539 -0.9642981 -0.5953680
-H 0.4579728 -1.8685833 -0.8019097
-C 1.3598659 1.1135106 -0.5775576
-H 1.3719101 2.0513439 -1.0856605
-C 2.0133687 0.6598773 0.5082432
-H 2.4327087 1.2156119 1.2697558
-C -0.7461227 0.1750228 1.4149680
-C -0.8494560 -1.0572812 0.6541724
-C -1.9790514 0.6468370 -0.5206148
-H -0.3395067 0.3027968 2.4496690
-H -0.6135065 -1.9856134 1.0640703
-H -2.7944394 1.2170035 -1.1157383
-C -1.4101588 1.2531845 0.6018961
-H -1.3159667 2.1561474 0.9324441
-C -1.7782065 -0.8698098 -0.5747993
-H -1.6681882 -1.3284322 -1.4950033
-H -2.8493641 -1.3792672 -0.2068022
-22
--388.052706741     xinge                    runpoint      10     runisomer      10     197.336
-C 1.9216348 -0.8296073 0.4480228
-H 1.8342514 -1.4825311 1.4347141
-H 2.7535675 -1.3489770 -0.1773258
-C 0.7737531 0.1918923 -1.3464259
-H 0.2835248 0.2785706 -2.3329551
-C 0.7362647 -0.9703182 -0.5998927
-H 0.4445750 -1.8420702 -0.8024912
-C 1.3649992 1.1177038 -0.5769114
-H 1.3451989 2.0133470 -1.1124026
-C 2.0011003 0.6585055 0.5069893
-H 2.4227813 1.2182876 1.2738205
-C -0.7401697 0.1678889 1.4079840
-C -0.8476778 -1.0557723 0.6502859
-C -1.9804600 0.6385044 -0.5253274
-H -0.2959337 0.3410234 2.5328270
-H -0.5830141 -1.9922477 1.1008317
-H -2.7587004 1.1807748 -1.1000833
-C -1.4136216 1.2643235 0.6037536
-H -1.3243704 2.1746627 0.9488814
-C -1.7836125 -0.8594930 -0.5706016
-H -1.6821882 -1.3906537 -1.5160975
-H -2.8230295 -1.3898069 -0.2243577
-22
--388.046171812     xinge                    runpoint      9     runisomer      10     182.322
-C 1.9218210 -0.8339173 0.4492405
-H 1.8318399 -1.4981547 1.4659229
-H 2.7807011 -1.3723695 -0.1923912
-C 0.7740215 0.1997863 -1.3428729
-H 0.3201387 0.2596947 -2.3428589
-C 0.7354330 -0.9722972 -0.6017683
-H 0.4149119 -1.8839619 -0.8288782
-C 1.3712352 1.1240788 -0.5771146
-H 1.3228720 2.0001441 -1.1341933
-C 1.9886227 0.6560248 0.5060737
-H 2.4230453 1.2299950 1.2889902
-C -0.7346860 0.1611785 1.4012136
-C -0.8454491 -1.0523152 0.6466022
-C -1.9820270 0.6318133 -0.5293124
-H -0.2632042 0.3726364 2.5854216
-H -0.5546904 -2.0042745 1.1372786
-H -2.7149593 1.1398943 -1.0865679
-C -1.4167909 1.2683516 0.6045767
-H -1.3351822 2.2423356 0.9766285
-C -1.7917906 -0.8496717 -0.5637449
-H -1.6874661 -1.4496328 -1.5385890
-H -2.7806098 -1.3879324 -0.2460975
-22
--388.038422043     xinge                    runpoint      8     runisomer      10     165.41
-C 1.9218012 -0.8405994 0.4503859
-H 1.8305673 -1.4959972 1.4746441
-H 2.7969299 -1.3824737 -0.1936872
-C 0.7723721 0.2041355 -1.3408949
-H 0.3587992 0.2460202 -2.3470947
-C 0.7368220 -0.9726715 -0.6016288
-H 0.3797454 -1.9628227 -0.8736400
-C 1.3782884 1.1323919 -0.5783762
-H 1.3060189 2.0147002 -1.1510454
-C 1.9765735 0.6528976 0.5064057
-H 2.4292412 1.2450319 1.3081434
-C -0.7295172 0.1555980 1.3953638
-C -0.8423943 -1.0479026 0.6436223
-C -1.9826443 0.6264197 -0.5316290
-H -0.2442963 0.3948007 2.6003430
-H -0.5324836 -2.0120362 1.1671627
-H -2.6770794 1.1042286 -1.0856269
-C -1.4194219 1.2677355 0.6052317
-H -1.3508809 2.3255772 1.0036147
-C -1.8019599 -0.8414306 -0.5555341
-H -1.6849794 -1.4955765 -1.5503700
-H -2.7295294 -1.3752603 -0.2684046
-22
--388.047029453     xinge                    runpoint      7     runisomer      10     187.812
-C 1.9216792 -0.8496155 0.4513773
-H 1.8304755 -1.4762790 1.4601697
-H 2.8001766 -1.3782200 -0.1800437
-C 0.7690961 0.2049185 -1.3402200
-H 0.3973175 0.2381408 -2.3486892
-C 0.7392673 -0.9744724 -0.6003496
-H 0.3528054 -2.0408749 -0.9261563
-C 1.3858382 1.1427566 -0.5811412
-H 1.2955639 2.0519908 -1.1594767
-C 1.9655350 0.6496553 0.5087879
-H 2.4366387 1.2572770 1.3237395
-C -0.7246324 0.1517099 1.3907680
-C -0.8382417 -1.0432540 0.6416346
-C -1.9812527 0.6218877 -0.5313836
-H -0.2401056 0.4058267 2.5758281
-H -0.5192238 -2.0094971 1.1860843
-H -2.6585386 1.0836718 -1.1078392
-C -1.4214124 1.2646090 0.6064089
-H -1.3723566 2.3965803 1.0202544
-C -1.8129006 -0.8352352 -0.5468520
-H -1.6754799 -1.5224482 -1.5458907
-H -2.6825322 -1.3569651 -0.2863631
-22
--388.070968674     xinge                    runpoint      6     runisomer      10     246.925
-C 1.9214435 -0.8605527 0.4520054
-H 1.8310225 -1.4419505 1.4258628
-H 2.7910264 -1.3603041 -0.1524100
-C 0.7646234 0.2024282 -1.3404170
-H 0.4332493 0.2360196 -2.3517499
-C 0.7420510 -0.9792666 -0.5985427
-H 0.3416544 -2.0973008 -0.9787817
-C 1.3935615 1.1553351 -0.5858461
-H 1.2923343 2.1026700 -1.1547606
-C 1.9558552 0.6467191 0.5136081
-H 2.4417364 1.2623631 1.3307795
-C -0.7200505 0.1499397 1.3875530
-C -0.8328755 -1.0387687 0.6406924
-C -1.9777654 0.6183353 -0.5284677
-H -0.2502994 0.4048469 2.5132124
-H -0.5162148 -1.9946287 1.1919866
-H -2.6613381 1.0803655 -1.1549304
-C -1.4228089 1.2601560 0.6083790
-H -1.3989057 2.4404139 1.0221511
-C -1.8229375 -0.8309204 -0.5383288
-H -1.6597961 -1.5274091 -1.5239022
-H -2.6573534 -1.3421000 -0.2939926
-22
--388.090071434     xinge                    runpoint      5     runisomer      10     293.239
-C 1.9209282 -0.8725340 0.4518123
-H 1.8309265 -1.3994994 1.3808061
-H 2.7731864 -1.3313663 -0.1140696
-C 0.7594304 0.1971850 -1.3410318
-H 0.4645603 0.2390565 -2.3598754
-C 0.7448165 -0.9875391 -0.5965990
-H 0.3489586 -2.1236265 -1.0266601
-C 1.4011971 1.1700426 -0.5926486
-H 1.2967755 2.1571860 -1.1335731
-C 1.9475986 0.6443679 0.5207522
-H 2.4428018 1.2582806 1.3275429
-C -0.7158911 0.1505295 1.3855127
-C -0.8263502 -1.0345377 0.6406352
-C -1.9732055 0.6165233 -0.5238210
-H -0.2727729 0.3921355 2.4181335
-H -0.5232154 -1.9691156 1.1851789
-H -2.6741694 1.0873889 -1.2164966
-C -1.4237363 1.2549696 0.6111559
-H -1.4290998 2.4506187 1.0082449
-C -1.8306058 -0.8281239 -0.5302970
-H -1.6389097 -1.5100373 -1.4857624
-H -2.6686826 -1.3389594 -0.2866416
-22
--388.089528517     xinge                    runpoint      4     runisomer      10     297.22
-C 1.9197118 -0.8841287 0.4499655
-H 1.8279569 -1.3596544 1.3418222
-H 2.7546043 -1.2963988 -0.0711829
-C 0.7539570 0.1898571 -1.3417647
-H 0.4901427 0.2461782 -2.3743002
-C 0.7473993 -0.9992229 -0.5948063
-H 0.3747961 -2.1175212 -1.0665355
-C 1.4085747 1.1864622 -0.6013308
-H 1.3087492 2.2079781 -1.0951012
-C 1.9405683 0.6427367 0.5296411
-H 2.4399705 1.2453778 1.3154724
-C -0.7125728 0.1534127 1.3836316
-C -0.8188898 -1.0303171 0.6411078
-C -1.9687828 0.6172064 -0.5187166
-H -0.3012671 0.3704913 2.3059414
-H -0.5384219 -1.9383806 1.1684614
-H -2.6833126 1.0961075 -1.2782249
-C -1.4243508 1.2493449 0.6146201
-H -1.4612529 2.4257331 0.9794081
-C -1.8357610 -0.8269430 -0.5225203
-H -1.6138886 -1.4723528 -1.4352594
-H -2.7152605 -1.3469473 -0.2646412
-22
--388.099303725     xinge                    runpoint      3     runisomer      10     322.711
-C 1.9170542 -0.8936088 0.4455182
-H 1.8193097 -1.3347590 1.3301165
-H 2.7477642 -1.2624616 -0.0324513
-C 0.7485676 0.1811911 -1.3425654
-H 0.5098356 0.2558975 -2.3930840
-C 0.7497535 -1.0139390 -0.5934034
-H 0.4176856 -2.0802646 -1.0962445
-C 1.4156141 1.2038843 -0.6113434
-H 1.3275078 2.2502284 -1.0409863
-C 1.9343398 0.6418016 0.5393185
-H 2.4352829 1.2262834 1.2989467
-C -0.7112311 0.1580109 1.3792385
-C -0.8108740 -1.0255257 0.6415627
-C -1.9652804 0.6206952 -0.5141509
-H -0.3205547 0.3477175 2.2116479
-H -0.5585975 -1.9115494 1.1471817
-H -2.6797785 1.1009393 -1.3289734
-C -1.4248246 1.2433314 0.6185504
-H -1.4936111 2.3686308 0.9381248
-C -1.8395505 -0.8277412 -0.5141172
-H -1.5854708 -1.4198650 -1.3798797
-H -2.7808254 -1.3574315 -0.2331277
-22
--388.117494311 xinge    runpoint 2  runisomer  10
-C 1.9121 -0.899874 0.438419
-H 1.80352 -1.33048 1.35586
-H 2.76533 -1.2361 -0.00570759
-C 0.743557 0.17196 -1.34357
-H 0.524015 0.266411 -2.41206
-C 0.751975 -1.03097 -0.592551
-H 0.474593 -2.01719 -1.11515
-C 1.42229 1.22139 -0.621913
-H 1.35179 2.28211 -0.974837
-C 1.92833 0.641376 0.548586
-H 2.43249 1.20553 1.28468
-C -0.713667 0.163386 1.3684
-C -0.802756 -1.01946 0.64133
-C -1.96304 0.626826 -0.51073
-H -0.307021 0.335313 2.1857
-H -0.579912 -1.89951 1.12815
-H -2.65961 1.09958 -1.36211
-C -1.42532 1.23655 0.622578
-H -1.52464 2.2887 0.889021
-C -1.84341 -0.830342 -0.503731
-H -1.55315 -1.36265 -1.33251
-H -2.8471 -1.36206 -0.19846
-22
--388.171242 xinge    runpoint 1  runisomer  10
-C 1.9045781 -0.9031742 0.4299927
-H 1.7822316 -1.3414198 1.4068568
-H 2.8100437 -1.2191907 0.0077908
-C 0.7391671 0.1629116 -1.3449776
-H 0.5331546 0.2757786 -2.4267452
-C 0.7543523 -1.0489827 -0.5921664
-H 0.5403197 -1.9407768 -1.1261825
-C 1.4286171 1.2379427 -0.6321695
-H 1.3799418 2.3048138 -0.9015448
-C 1.9219322 0.6411885 0.5562378
-H 2.4359087 1.1881185 1.2797798
-C -0.7199989 0.1694673 1.3510398
-C -0.7949104 -1.0118404 0.6398310
-C -1.9621084 0.6350744 -0.5087555
-H -0.2563141 0.3346216 2.2347599
-H -0.5997387 -1.9092580 1.1164374
-H -2.6224983 1.0920577 -1.3748016
-C -1.4259170 1.2278318 0.6260845
-H -1.5538874 2.2064871 0.8396904
-C -1.8485151 -0.8339354 -0.4899184
-H -1.5148674 -1.3130543 -1.3091428
-H -2.9008704 -1.3565295 -0.1659481
-22
--388.171242 xinge    runpoint 1  runisomer  10
-C 1.9045781 -0.9031742 0.4299927
-H 1.7822316 -1.3414198 1.4068568
-H 2.8100437 -1.2191907 0.0077908
-C 0.7391671 0.1629116 -1.3449776
-H 0.5331546 0.2757786 -2.4267452
-C 0.7543523 -1.0489827 -0.5921664
-H 0.5403197 -1.9407768 -1.1261825
-C 1.4286171 1.2379427 -0.6321695
-H 1.3799418 2.3048138 -0.9015448
-C 1.9219322 0.6411885 0.5562378
-H 2.4359087 1.1881185 1.2797798
-C -0.7199989 0.1694673 1.3510398
-C -0.7949104 -1.0118404 0.6398310
-C -1.9621084 0.6350744 -0.5087555
-H -0.2563141 0.3346216 2.2347599
-H -0.5997387 -1.9092580 1.1164374
-H -2.6224983 1.0920577 -1.3748016
-C -1.4259170 1.2278318 0.6260845
-H -1.5538874 2.2064871 0.8396904
-C -1.8485151 -0.8339354 -0.4899184
-H -1.5148674 -1.3130543 -1.3091428
-H -2.9008704 -1.3565295 -0.1659481
-22
--388.117494311 xinge    runpoint 2  runisomer  10
-C 1.8953 -0.904527 0.421791
-H 1.7589 -1.35818 1.46127
-H 2.87045 -1.20853 0.0138867
-C 0.7356 0.154722 -1.34689
-H 0.537607 0.28219 -2.43394
-C 0.757379 -1.06573 -0.591578
-H 0.607321 -1.87471 -1.13956
-C 1.4346 1.25247 -0.641273
-H 1.41019 2.32188 -0.826368
-C 1.91474 0.641072 0.561423
-H 2.44802 1.17685 1.28824
-C -0.7279 0.177039 1.33182
-C -0.787498 -1.00337 0.636852
-C -1.96231 0.644658 -0.508268
-H -0.192315 0.336716 2.3111
-H -0.61788 -1.93807 1.11224
-H -2.57104 1.08032 -1.3678
-C -1.42655 1.21516 0.62826
-H -1.58332 2.15464 0.799785
-C -1.85549 -0.83786 -0.472128
-H -1.47031 -1.27775 -1.31775
-H -2.93419 -1.3398 -0.139307
-22
--388.106445454     xinge                    runpoint      3     runisomer      10     339.247
-C 1.8855915 -0.9048316 0.4148574
-H 1.7366043 -1.3737368 1.5021072
-H 2.9297082 -1.1998531 0.0196785
-C 0.7330204 0.1479579 -1.3492920
-H 0.5375505 0.2842233 -2.4324948
-C 0.7614808 -1.0784702 -0.5895203
-H 0.6687349 -1.8488581 -1.1725029
-C 1.4402605 1.2640768 -0.6485302
-H 1.4408453 2.3374510 -0.7539387
-C 1.9067706 0.6411063 0.5639073
-H 2.4672415 1.1704784 1.3083165
-C -0.7352512 0.1864249 1.3146430
-C -0.7805087 -0.9954642 0.6325510
-C -1.9632513 0.6545711 -0.5089796
-H -0.1357927 0.3363458 2.3768343
-H -0.6355287 -1.9748802 1.1118054
-H -2.5109624 1.0684292 -1.3464148
-C -1.4271174 1.1974187 0.6285944
-H -1.6156355 2.1576102 0.7755197
-C -1.8641562 -0.8421100 -0.4514198
-H -1.4256106 -1.2536786 -1.3493405
-H -2.9432753 -1.3128427 -0.1206336
-22
--388.087872511     xinge                    runpoint      4     runisomer      10     292.646
-C 1.8765892 -0.9045813 0.4098271
-H 1.7173468 -1.3842034 1.5200475
-H 2.9744003 -1.1904083 0.0296362
-C 0.7315546 0.1430574 -1.3520000
-H 0.5329793 0.2810647 -2.4235404
-C 0.7665372 -1.0862524 -0.5855926
-H 0.7236853 -1.8726673 -1.2318882
-C 1.4455706 1.2722149 -0.6534609
-H 1.4704576 2.3538652 -0.6877412
-C 1.8983866 0.6415411 0.5639891
-H 2.4885564 1.1648788 1.3336951
-C -0.7407574 0.1972918 1.3015767
-C -0.7738948 -0.9895704 0.6272141
-C -1.9642461 0.6635817 -0.5101457
-H -0.0969102 0.3326347 2.4151987
-H -0.6535487 -2.0072860 1.1109058
-H -2.4515737 1.0631365 -1.3222345
-C -1.4280285 1.1768236 0.6272227
-H -1.6481346 2.2029982 0.7655707
-C -1.8737419 -0.8468437 -0.4296850
-H -1.3907102 -1.2346138 -1.3866518
-H -2.9280120 -1.2780637 -0.1104508
-22
--388.073059263     xinge                    runpoint      5     runisomer      10     251.797
-C 1.8690804 -0.9039547 0.4071077
-H 1.7022637 -1.3878749 1.5114480
-H 2.9966829 -1.1790685 0.0454791
-C 0.7313015 0.1402899 -1.3547111
-H 0.5236692 0.2726472 -2.4102298
-C 0.7721028 -1.0907640 -0.5813046
-H 0.7744567 -1.9250002 -1.3018617
-C 1.4505167 1.2768084 -0.6557863
-H 1.4977734 2.3702232 -0.6303546
-C 1.8900913 0.6425907 0.5621981
-H 2.5060825 1.1558704 1.3570913
-C -0.7435621 0.2088680 1.2937022
-C -0.7676381 -0.9866590 0.6210936
-C -1.9644815 0.6703719 -0.5106302
-H -0.0798851 0.3264451 2.4203471
-H -0.6718727 -2.0263393 1.1069010
-H -2.4040013 1.0730597 -1.3119570
-C -1.4300876 1.1572828 0.6245066
-H -1.6740288 2.2592557 0.7658186
-C -1.8833060 -0.8519034 -0.4086622
-H -1.3736568 -1.2168038 -1.4155715
-H -2.8928403 -1.2395044 -0.1075564
-22
--388.053475077     xinge                    runpoint      6     runisomer      10     203.269
-C 1.8635179 -0.9029567 0.4068896
-H 1.6917738 -1.3845832 1.4769058
-H 2.9933972 -1.1657545 0.0671021
-C 0.7323347 0.1397317 -1.3570361
-H 0.5092242 0.2596127 -2.3970676
-C 0.7778883 -1.0939856 -0.5784941
-H 0.8211838 -1.9810372 -1.3623207
-C 1.4550726 1.2781299 -0.6553866
-H 1.5216243 2.3832407 -0.5839655
-C 1.8823125 0.6443023 0.5590607
-H 2.5152276 1.1409690 1.3728759
-C -0.7430497 0.2201906 1.2915507
-C -0.7617570 -0.9870965 0.6143843
-C -1.9635440 0.6739938 -0.5097365
-H -0.0861658 0.3191343 2.3911923
-H -0.6897049 -2.0277450 1.0990174
-H -2.3748350 1.1038635 -1.3273540
-C -1.4339219 1.1418949 0.6207659
-H -1.6882281 2.3030721 0.7730936
-C -1.8916574 -0.8567489 -0.3897296
-H -1.3787938 -1.1992925 -1.4280040
-H -2.8488722 -1.2033929 -0.1085387
-22
--388.041257178     xinge                    runpoint      7     runisomer      10     172.637
-C 1.8600508 -0.9014476 0.4090448
-H 1.6855082 -1.3757902 1.4214071
-H 2.9653592 -1.1511015 0.0931304
-C 0.7346995 0.1412939 -1.3586136
-H 0.4892898 0.2430838 -2.3884328
-C 0.7837527 -1.0970159 -0.5782679
-H 0.8624422 -2.0259148 -1.4012484
-C 1.4591995 1.2765977 -0.6522925
-H 1.5409647 2.3892833 -0.5505156
-C 1.8753264 0.6465330 0.5550206
-H 2.5135060 1.1197700 1.3780078
-C -0.7388925 0.2303432 1.2951474
-C -0.7562949 -0.9906813 0.6072312
-C -1.9618770 0.6743911 -0.5082224
-H -0.1152154 0.3122467 2.3298872
-H -0.7058393 -2.0116802 1.0881185
-H -2.3608838 1.1521383 -1.3632625
-C -1.4397573 1.1324667 0.6163916
-H -1.6886265 2.3229276 0.7852029
-C -1.8971843 -0.8605724 -0.3740333
-H -1.4072600 -1.1827528 -1.4206626
-H -2.8151708 -1.1781025 -0.1075242
-22
--388.044856310     xinge                    runpoint      8     runisomer      10     181.238
-C 1.8584912 -0.8990645 0.4129584
-H 1.6818872 -1.3654431 1.3559707
-H 2.9178230 -1.1364911 0.1209502
-C 0.7383859 0.1447856 -1.3592709
-H 0.4639784 0.2243517 -2.3865823
-C 0.7896290 -1.1002736 -0.5810830
-H 0.8966377 -2.0525915 -1.4136377
-C 1.4628255 1.2726089 -0.6466927
-H 1.5549983 2.3860146 -0.5315178
-C 1.8692339 0.6489745 0.5504300
-H 2.5006822 1.0937549 1.3721764
-C -0.7312907 0.2386265 1.3037219
-C -0.7512921 -0.9966992 0.5997239
-C -1.9603681 0.6722164 -0.5077811
-H -0.1630380 0.3076107 2.2441835
-H -0.7189137 -1.9827512 1.0766350
-H -2.3538821 1.2074093 -1.4030122
-C -1.4474135 1.1297550 0.6119463
-H -1.6751952 2.3147717 0.8004242
-C -1.8983933 -0.8625920 -0.3623982
-H -1.4575288 -1.1688378 -1.3941503
-H -2.8118045 -1.1711812 -0.0981958
-22
--388.059058212     xinge                    runpoint      9     runisomer      10     214.438
-C 1.8582233 -0.8950885 0.4174248
-H 1.6775722 -1.3610015 1.2990242
-H 2.8620017 -1.1243488 0.1464212
-C 0.7432914 0.1499555 -1.3591288
-H 0.4343140 0.2047341 -2.3903424
-C 0.7955016 -1.1038283 -0.5869933
-H 0.9224228 -2.0583098 -1.3984891
-C 1.4658377 1.2664664 -0.6389490
-H 1.5632934 2.3731725 -0.5278265
-C 1.8639718 0.6511670 0.5455475
-H 2.4788205 1.0660576 1.3578985
-C -0.7214298 0.2446078 1.3150338
-C -0.7467413 -1.0039944 0.5918667
-C -1.9597170 0.6682676 -0.5098219
-H -0.2174493 0.3077198 2.1551834
-H -0.7276661 -1.9499963 1.0686208
-H -2.3472610 1.2589517 -1.4317178
-C -1.4563749 1.1336476 0.6081095
-H -1.6493040 2.2794793 0.8173434
-C -1.8953975 -0.8625376 -0.3548692
-H -1.5253594 -1.1602438 -1.3535852
-H -2.8424267 -1.1834766 -0.0786904
-22
--388.062823157     xinge                    runpoint      10     runisomer      10     221.528
-C 1.8581025 -0.8885483 0.4210741
-H 1.6680979 -1.3717637 1.2714988
-H 2.8157961 -1.1183959 0.1638756
-C 0.7492114 0.1564920 -1.3585595
-H 0.4023344 0.1856611 -2.3956759
-C 0.8013985 -1.1075370 -0.5957728
-H 0.9387638 -2.0431169 -1.3574343
-C 1.4680746 1.2583664 -0.6295948
-H 1.5658490 2.3527198 -0.5395194
-C 1.8593202 0.6525216 0.5405287
-H 2.4522294 1.0411657 1.3405739
-C -0.7119731 0.2479985 1.3245343
-C -0.7425532 -1.0111649 0.5835933
-C -1.9602461 0.6632419 -0.5149609
-H -0.2517342 0.3163653 2.1080812
-H -0.7312095 -1.9252883 1.0692150
-H -2.3377966 1.2990622 -1.4411827
-C -1.4659106 1.1432062 0.6054977
-H -1.6136136 2.2232981 0.8351271
-C -1.8902810 -0.8606601 -0.3504200
-H -1.6035916 -1.1612749 -1.3105849
-H -2.8902472 -1.2082306 -0.0527375
-22
--388.052090718     xinge                    runpoint      11     runisomer      10     203.213
-C 1.8566603 -0.8789457 0.4235363
-H 1.6512994 -1.4011872 1.2816056
-H 2.7982917 -1.1227255 0.1678722
-C 0.7558684 0.1640087 -1.3580238
-H 0.3706868 0.1687871 -2.3976946
-C 0.8073531 -1.1109960 -0.6069047
-H 0.9451348 -2.0105061 -1.2951263
-C 1.4693259 1.2484278 -0.6193169
-H 1.5630890 2.3285531 -0.5659143
-C 1.8549778 0.6524029 0.5354583
-H 2.4267153 1.0241870 1.3276794
-C -0.7056446 0.2486217 1.3276053
-C -0.7385666 -1.0170665 0.5748945
-C -1.9619548 0.6577442 -0.5230786
-H -0.2397030 0.3373839 2.1481246
-H -0.7292351 -1.9181387 1.0823688
-H -2.3247637 1.3231859 -1.4290378
-C -1.4752328 1.1565580 0.6043662
-H -1.5721378 2.1608435 0.8544817
-C -1.8855559 -0.8572089 -0.3473005
-H -1.6836455 -1.1780279 -1.2832138
-H -2.9347813 -1.2367990 -0.0251058
-22
--388.071932283     xinge                    runpoint      12     runisomer      10     248.578
-C 1.8530966 -0.8669996 0.4257683
-H 1.6300188 -1.4415234 1.3173522
-H 2.8155618 -1.1386177 0.1572096
-C 0.7629646 0.1720379 -1.3579192
-H 0.3419846 0.1559289 -2.3926130
-C 0.8133428 -1.1132747 -0.6194315
-H 0.9420539 -1.9703581 -1.2211816
-C 1.4693493 1.2367712 -0.6089158
-H 1.5557723 2.3055161 -0.6057254
-C 1.8507513 0.6502874 0.5305458
-H 2.4074188 1.0192960 1.3259767
-C -0.7016233 0.2468601 1.3257676
-C -0.7345927 -1.0213954 0.5660391
-C -1.9646105 0.6523155 -0.5335018
-H -0.1966525 0.3681447 2.2497464
-H -0.7220071 -1.9293597 1.1074833
-H -2.3091846 1.3296152 -1.3974628
-C -1.4836744 1.1708351 0.6043705
-H -1.5295163 2.1174101 0.8790995
-C -1.8828990 -0.8523315 -0.3440847
-H -1.7598813 -1.2156694 -1.2862416
-H -2.9627050 -1.2624646 0.0013909
-22
--388.094883981     xinge                    runpoint      13     runisomer      10     304.683
-C 1.8480270 -0.8542913 0.4288064
-H 1.6094593 -1.4803330 1.3597744
-H 2.8546226 -1.1623192 0.1365803
-C 0.7702347 0.1800330 -1.3584966
-H 0.3181948 0.1488715 -2.3788008
-C 0.8192227 -1.1125519 -0.6317816
-H 0.9317707 -1.9432186 -1.1521839
-C 1.4679014 1.2236605 -0.5992550
-H 1.5448096 2.2874794 -0.6572143
-C 1.8467765 0.6459569 0.5264278
-H 2.3959338 1.0278346 1.3374434
-C -0.6978127 0.2435105 1.3230584
-C -0.7304369 -1.0246706 0.5576387
-C -1.9678116 0.6473416 -0.5451287
-H -0.1521405 0.4012271 2.3593706
-H -0.7102545 -1.9509737 1.1387697
-H -2.2936991 1.3199414 -1.3530239
-C -1.4908329 1.1830674 0.6048048
-H -1.4886548 2.1188243 0.9143480
-C -1.8829816 -0.8465459 -0.3409503
-H -1.8314404 -1.2725079 -1.3159794
-H -2.9679282 -1.2808075 0.0258722
-22
--388.091989637     xinge                    runpoint      14     runisomer      10     300.897
-C 1.8426816 -0.8424343 0.4330964
-H 1.5938526 -1.5078125 1.3946370
-H 2.8961383 -1.1876145 0.1128859
-C 0.7774756 0.1874119 -1.3598350
-H 0.3002192 0.1491457 -2.3570703
-C 0.8247834 -1.1064880 -0.6421923
-H 0.9174062 -1.9562398 -1.1066068
-C 1.4647825 1.2096517 -0.5911986
-H 1.5310722 2.2751989 -0.7180908
-C 1.8435537 0.6395916 0.5242237
-H 2.3895612 1.0476600 1.3577681
-C -0.6932658 0.2392466 1.3216119
-C -0.7259219 -1.0276649 0.5504092
-C -1.9710103 0.6428397 -0.5564956
-H -0.1214859 0.4308686 2.4468949
-H -0.6950389 -1.9724185 1.1684314
-H -2.2828730 1.3003299 -1.3073004
-C -1.4965592 1.1924073 0.6054282
-H -1.4499618 2.1658553 0.9595197
-C -1.8860063 -0.8408478 -0.3392910
-H -1.8981356 -1.3395104 -1.3540825
-H -2.9490094 -1.2891397 0.0484922
-22
--388.079182742     xinge                    runpoint      15     runisomer      10     269.52
-C 1.8380365 -0.8326527 0.4386829
-H 1.5856256 -1.5183712 1.4140512
-H 2.9257849 -1.2091830 0.0917036
-C 0.7845726 0.1936396 -1.3618439
-H 0.2876441 0.1578271 -2.3305589
-C 0.8300305 -1.0945424 -0.6501452
-H 0.8993840 -2.0165882 -1.0880815
-C 1.4598848 1.1955888 -0.5855310
-H 1.5153321 2.2657303 -0.7851506
-C 1.8416995 0.6317070 0.5251782
-H 2.3836308 1.0744259 1.3793107
-C -0.6878292 0.2345542 1.3220994
-C -0.7209347 -1.0309231 0.5448851
-C -1.9735384 0.6383663 -0.5658884
-H -0.1099034 0.4536996 2.5004004
-H -0.6775414 -1.9856139 1.1898864
-H -2.2831181 1.2818430 -1.2761362
-C -1.5006634 1.2002120 0.6067455
-H -1.4145323 2.2338167 1.0053120
-C -1.8919829 -0.8362512 -0.3403136
-H -1.9580848 -1.4062950 -1.3836909
-H -2.9077343 -1.2862122 0.0698930
-22
--388.068167814     xinge                    runpoint      16     runisomer      10     240.827
-C 1.8346513 -0.8257510 0.4454376
-H 1.5857037 -1.5097960 1.4147216
-H 2.9359866 -1.2236239 0.0764995
-C 0.7915039 0.1983022 -1.3642986
-H 0.2787334 0.1754009 -2.3042872
-C 0.8351419 -1.0790617 -0.6565292
-H 0.8758653 -2.0990103 -1.0836997
-C 1.4532271 1.1823860 -0.5828260
-H 1.4983453 2.2541562 -0.8541868
-C 1.8416693 0.6230357 0.5301856
-H 2.3742029 1.1034467 1.3951149
-C -0.6816477 0.2298179 1.3245868
-C -0.7154595 -1.0346230 0.5413180
-C -1.9748126 0.6334434 -0.5718640
-H -0.1184249 0.4677043 2.5158606
-H -0.6588496 -1.9863974 1.1990467
-H -2.3003026 1.2753480 -1.2731769
-C -1.5028720 1.2079073 0.6093182
-H -1.3847680 2.2978439 1.0418127
-C -1.9005952 -0.8334583 -0.3445393
-H -2.0088411 -1.4649198 -1.3955800
-H -2.8493460 -1.2724455 0.0914088
-22
--388.061009827     xinge                    runpoint      17     runisomer      10     223.475
-C 1.8327959 -0.8221643 0.4531005
-H 1.5937975 -1.4826783 1.3968778
-H 2.9241048 -1.2292249 0.0690532
-C 0.7983080 0.2011147 -1.3669262
-H 0.2709192 0.2018022 -2.2839665
-C 0.8401272 -1.0628917 -0.6621723
-H 0.8467351 -2.1737388 -1.0812960
-C 1.4449862 1.1707590 -0.5833072
-H 1.4808987 2.2361736 -0.9205480
-C 1.8436037 0.6144262 0.5395140
-H 2.3592779 1.1308987 1.4010432
-C -0.6749576 0.2253575 1.3289168
-C -0.7095710 -1.0386018 0.5396804
-C -1.9747355 0.6284149 -0.5741287
-H -0.1463308 0.4715578 2.4926226
-H -0.6398204 -1.9743154 1.1944488
-H -2.3349356 1.2815227 -1.2991763
-C -1.5029710 1.2161245 0.6133563
-H -1.3628282 2.3431814 1.0629853
-C -1.9109990 -0.8327729 -0.3520507
-H -2.0485672 -1.5102808 -1.3864612
-H -2.7837938 -1.2506175 0.1160598
-22
--388.063464271     xinge                    runpoint      18     runisomer      10     229.849
-C 1.8325708 -0.8219175 0.4611999
-H 1.6083015 -1.4407905 1.3647323
-H 2.8910897 -1.2256784 0.0698229
-C 0.8049954 0.2019056 -1.3695743
-H 0.2619819 0.2365100 -2.2738581
-C 0.8448237 -1.0479603 -0.6673528
-H 0.8137443 -2.2226619 -1.0751946
-C 1.4354998 1.1610727 -0.5867681
-H 1.4637793 2.2098116 -0.9800035
-C 1.8473139 0.6067337 0.5527514
-H 2.3389115 1.1543911 1.3962723
-C -0.6680517 0.2214098 1.3347455
-C -0.7034083 -1.0423904 0.5396939
-C -1.9737810 0.6245043 -0.5735490
-H -0.1914856 0.4645332 2.4328183
-H -0.6209599 -1.9524382 1.1772678
-H -2.3809527 1.2900491 -1.3414961
-C -1.5008660 1.2248957 0.6187482
-H -1.3500279 2.3630852 1.0662432
-C -1.9218141 -0.8341027 -0.3628467
-H -2.0763400 -1.5394632 -1.3565300
-H -2.7259594 -1.2261873 0.1497612
-22
--388.074919606     xinge                    runpoint      19     runisomer      10     258.76
-C 1.8339436 -0.8244684 0.4688887
-H 1.6258140 -1.3923381 1.3284168
-H 2.8414121 -1.2141393 0.0778962
-C 0.8114369 0.2006061 -1.3723849
-H 0.2514694 0.2784577 -2.2746127
-C 0.8490041 -1.0354025 -0.6720082
-H 0.7792268 -2.2375639 -1.0638206
-C 1.4252376 1.1533374 -0.5926084
-H 1.4477040 2.1760038 -1.0294712
-C 1.8523221 0.6006936 0.5689098
-H 2.3150007 1.1733323 1.3832154
-C -0.6613833 0.2180630 1.3412957
-C -0.6971614 -1.0452166 0.5408506
-C -1.9726078 0.6229408 -0.5712382
-H -0.2491438 0.4471379 2.3442622
-H -0.6022917 -1.9274770 1.1514564
-H -2.4301061 1.2894843 -1.3847139
-C -1.4965853 1.2339056 0.6251551
-H -1.3468831 2.3558759 1.0513271
-C -1.9315928 -0.8371139 -0.3768506
-H -2.0921937 -1.5515149 -1.3084800
-H -2.6904742 -1.2050267 0.1999690
-22
--388.087633586     xinge                    runpoint      20     runisomer      10     288.543
-C 1.8366777 -0.8285757 0.4748646
-H 1.6408787 -1.3505268 1.3054868
-H 2.7841621 -1.1976981 0.0904619
-C 0.8173354 0.1972718 -1.3758046
-H 0.2411883 0.3257220 -2.2829208
-C 0.8524284 -1.0258930 -0.6759302
-H 0.7454505 -2.2160311 -1.0474991
-C 1.4147402 1.1472799 -0.5999525
-H 1.4332870 2.1384857 -1.0674571
-C 1.8579471 0.5967817 0.5866005
-H 2.2909670 1.1892134 1.3671989
-C -0.6558285 0.2150980 1.3466598
-C -0.6910707 -1.0460696 0.5424599
-C -1.9717448 0.6244172 -0.5679840
-H -0.3088629 0.4230713 2.2486748
-H -0.5832429 -1.9092841 1.1233728
-H -2.4756117 1.2732424 -1.4175083
-C -1.4902710 1.2425722 0.6320633
-H -1.3531184 2.3241532 1.0199403
-C -1.9397174 -0.8415365 -0.3932957
-H -2.0972958 -1.5482919 -1.2482337
-H -2.6811713 -1.1883743 0.2687409
-22
--388.083838239     xinge                    runpoint      21     runisomer      10     276.764
-C 1.8400673 -0.8326465 0.4779379
-H 1.6477740 -1.3288953 1.3149707
-H 2.7343961 -1.1819606 0.1021278
-C 0.8223149 0.1921019 -1.3803979
-H 0.2342382 0.3753707 -2.2933944
-C 0.8548725 -1.0197574 -0.6788678
-H 0.7143631 -2.1597412 -1.0276061
-C 1.4045463 1.1424428 -0.6078040
-H 1.4210279 2.1032352 -1.0941952
-C 1.8634219 0.5951568 0.6042610
-H 2.2710543 1.2053632 1.3553891
-C -0.6529580 0.2117791 1.3468846
-C -0.6854198 -1.0439829 0.5438357
-C -1.9715217 0.6290453 -0.5642097
-H -0.3513913 0.4019284 2.1927291
-H -0.5628744 -1.9077664 1.0996035
-H -2.5129972 1.2396754 -1.4334336
-C -1.4821858 1.2499243 0.6387742
-H -1.3674496 2.2763578 0.9762255
-C -1.9465360 -0.8470059 -0.4101209
-H -2.0944033 -1.5366882 -1.1870384
-H -2.6888948 -1.1721381 0.3475472
-22
--388.064180119     xinge                    runpoint      22     runisomer      10     233.511
-C 1.8427422 -0.8357180 0.4784194
-H 1.6449777 -1.3306103 1.3603479
-H 2.7109494 -1.1742845 0.1056905
-C 0.8260688 0.1854157 -1.3866090
-H 0.2334744 0.4237898 -2.3010681
-C 0.8561703 -1.0168396 -0.6805547
-H 0.6872173 -2.0756210 -1.0067341
-C 1.3951341 1.1382959 -0.6151884
-H 1.4113100 2.0772072 -1.1112848
-C 1.8680606 0.5957655 0.6204624
-H 2.2589311 1.2253557 1.3542509
-C -0.6540839 0.2073837 1.3380875
-C -0.6804737 -1.0385992 0.5446007
-C -1.9721057 0.6364680 -0.5600904
-H -0.3598493 0.3934216 2.2236986
-H -0.5407309 -1.9268489 1.0830518
-H -2.5399127 1.1907060 -1.4299586
-C -1.4727230 1.2543557 0.6443597
-H -1.3873490 2.2299010 0.9274979
-C -1.9524988 -0.8524394 -0.4243361
-H -2.0881486 -1.5307865 -1.1426338
-H -2.7014203 -1.1521373 0.4226860
-22
--388.069032739     xinge                    runpoint      23     runisomer      10     241.099
-C 1.8434857 -0.8379744 0.4781381
-H 1.6363604 -1.3469067 1.4245536
-H 2.7253695 -1.1794912 0.0968957
-C 0.8284552 0.1776104 -1.3946128
-H 0.2404511 0.4672937 -2.3029784
-C 0.8563148 -1.0161016 -0.6806346
-H 0.6635070 -1.9801065 -0.9898200
-C 1.3868866 1.1344038 -0.6213059
-H 1.4043698 2.0661060 -1.1206220
-C 1.8714300 0.5985765 0.6342371
-H 2.2559984 1.2502382 1.3662503
-C -0.6582159 0.2025782 1.3226149
-C -0.6764057 -1.0305400 0.5447805
-C -1.9735190 0.6459683 -0.5556196
-H -0.3438416 0.3916476 2.3174021
-H -0.5177126 -1.9608569 1.0712064
-H -2.5561871 1.1309890 -1.4080437
-C -1.4623562 1.2537321 0.6477678
-H -1.4096929 2.2102381 0.8830194
-C -1.9577076 -0.8562660 -0.4331992
-H -2.0835344 -1.5469741 -1.1326497
-H -2.7104110 -1.1270219 0.4825187
-22
--388.079391986     xinge                    runpoint      24     runisomer      10     265.393
-C 1.8425097 -0.8402873 0.4786251
-H 1.6270457 -1.3671578 1.4862501
-H 2.7705538 -1.1953238 0.0794190
-C 0.8295339 0.1691210 -1.4042679
-H 0.2550414 0.5027203 -2.2986810
-C 0.8556447 -1.0152017 -0.6784906
-H 0.6389895 -1.9039206 -0.9858129
-C 1.3800862 1.1306058 -0.6256559
-H 1.4002393 2.0718730 -1.1229781
-C 1.8734041 0.6037144 0.6452061
-H 2.2608006 1.2769959 1.3885515
-C -0.6635491 0.1984589 1.3055478
-C -0.6732781 -1.0210865 0.5445747
-C -1.9755867 0.6565584 -0.5505755
-H -0.3218874 0.3861909 2.4191002
-H -0.4958494 -1.9982061 1.0589746
-H -2.5644502 1.0676466 -1.3726278
-C -1.4514582 1.2468459 0.6483371
-H -1.4327817 2.2340458 0.8484397
-C -1.9621979 -0.8579247 -0.4357450
-H -2.0824166 -1.5879554 -1.1586373
-H -2.7118288 -1.0976489 0.5196427
-22
--388.073143472     xinge                    runpoint      25     runisomer      10     251.486
-C 1.8410908 -0.8435322 0.4804527
-H 1.6206114 -1.3843682 1.5306853
-H 2.8276846 -1.2150480 0.0616206
-C 0.8295631 0.1604121 -1.4151423
-H 0.2754564 0.5279024 -2.2902186
-C 0.8547735 -1.0114475 -0.6734017
-H 0.6063415 -1.8812992 -1.0052372
-C 1.3749231 1.1270827 -0.6280635
-H 1.3986835 2.0916812 -1.1173846
-C 1.8740698 0.6113505 0.6534037
-H 2.2701535 1.3001032 1.4150541
-C -0.6689235 0.1955607 1.2900646
-C -0.6710855 -1.0115909 0.5440860
-C -1.9778513 0.6670792 -0.5444372
-H -0.3042260 0.3729314 2.4972666
-H -0.4773333 -2.0276663 1.0422824
-H -2.5710086 1.0098105 -1.3333225
-C -1.4402979 1.2351271 0.6461181
-H -1.4564001 2.2893944 0.8223403
-C -1.9660948 -0.8583764 -0.4328994
-H -2.0831643 -1.6385165 -1.2040252
-H -2.7045245 -1.0659252 0.5303197
-22
--388.060042906     xinge                    runpoint      26     runisomer      10     219.046
-C 1.8404687 -0.8481665 0.4837202
-H 1.6188863 -1.3949866 1.5501444
-H 2.8797364 -1.2326199 0.0504997
-C 0.8289651 0.1519613 -1.4265807
-H 0.2985098 0.5420131 -2.2817941
-C 0.8537459 -1.0049538 -0.6655654
-H 0.5649035 -1.9134028 -1.0478395
-C 1.3715143 1.1242479 -0.6285891
-H 1.3992037 2.1193573 -1.1019363
-C 1.8735868 0.6215094 0.6590149
-H 2.2807319 1.3143630 1.4394679
-C -0.6736464 0.1939803 1.2777596
-C -0.6698015 -1.0031329 0.5432313
-C -1.9796203 0.6763995 -0.5365042
-H -0.2950163 0.3517608 2.5393108
-H -0.4638326 -2.0416425 1.0193986
-H -2.5850956 0.9666995 -1.3027439
-C -1.4292452 1.2214828 0.6414236
-H -1.4794529 2.3490637 0.8012815
-C -1.9694274 -0.8588447 -0.4260757
-H -2.0837109 -1.6809026 -1.2500280
-H -2.6894275 -1.0342370 0.5138938
-22
--388.048654657     xinge                    runpoint      27     runisomer      10     189.622
-C 1.8414391 -0.8542118 0.4883727
-H 1.6224360 -1.3977506 1.5419617
-H 2.9160521 -1.2443746 0.0498662
-C 0.8282659 0.1441908 -1.4377877
-H 0.3202099 0.5456229 -2.2789908
-C 0.8517342 -0.9985675 -0.6562966
-H 0.5241545 -1.9688784 -1.1001323
-C 1.3699042 1.1225475 -0.6273916
-H 1.4011058 2.1479572 -1.0751641
-C 1.8720932 0.6339512 0.6622075
-H 2.2900294 1.3167083 1.4572030
-C -0.6772185 0.1935775 1.2694984
-C -0.6693938 -0.9964175 0.5417817
-C -1.9804010 0.6837245 -0.5264754
-H -0.2957730 0.3240163 2.5410160
-H -0.4562423 -2.0367813 0.9907610
-H -2.6137614 0.9440597 -1.2895520
-C -1.4187491 1.2084240 0.6345058
-H -1.4998702 2.3918244 0.7835747
-C -1.9719921 -0.8600237 -0.4164979
-H -2.0829237 -1.7039165 -1.2842416
-H -2.6697686 -1.0053290 0.4732693
-22
--388.041137933     xinge                    runpoint      28     runisomer      10     171.682
-C 1.8444125 -0.8613790 0.4941887
-H 1.6308241 -1.3932188 1.5076685
-H 2.9312915 -1.2485531 0.0610564
-C 0.8279847 0.1374045 -1.4479509
-H 0.3368671 0.5401517 -2.2871291
-C 0.8479287 -0.9947029 -0.6468969
-H 0.4934483 -2.0201703 -1.1486542
-C 1.3700633 1.1223064 -0.6246531
-H 1.4036225 2.1717998 -1.0369190
-C 1.8696635 0.6481745 0.6630785
-H 2.2967015 1.3066917 1.4660135
-C -0.6792554 0.1940760 1.2657709
-C -0.6698497 -0.9917286 0.5394236
-C -1.9804474 0.6887399 -0.5150573
-H -0.3068302 0.2915387 2.5018096
-H -0.4545636 -2.0139848 0.9585674
-H -2.6554495 0.9420634 -1.2912045
-C -1.4091984 1.1976243 0.6256129
-H -1.5156371 2.4067065 0.7689785
-C -1.9732669 -0.8620574 -0.4053882
-H -2.0803861 -1.7025612 -1.3002516
-H -2.6522929 -0.9823476 0.4165721
-22
--388.045072083     xinge                    runpoint      29     runisomer      10     181.962
-C 1.8495385 -0.8691240 0.5006105
-H 1.6424666 -1.3842071 1.4538482
-H 2.9239507 -1.2446880 0.0837134
-C 0.8284980 0.1318343 -1.4564406
-H 0.3465359 0.5267100 -2.3088755
-C 0.8419372 -0.9944746 -0.6381822
-H 0.4776467 -2.0533208 -1.1853423
-C 1.3718843 1.1236566 -0.6205537
-H 1.4060320 2.1875106 -0.9885510
-C 1.8663004 0.6634494 0.6616470
-H 2.3006649 1.2863697 1.4661176
-C -0.6795078 0.1951071 1.2666883
-C -0.6712222 -0.9888540 0.5357910
-C -1.9806637 0.6914230 -0.5037098
-H -0.3274985 0.2565553 2.4242411
-H -0.4577359 -1.9788484 0.9266429
-H -2.7011071 0.9571598 -1.2967773
-C -1.4008262 1.1900984 0.6150954
-H -1.5252552 2.3900568 0.7578450
-C -1.9723060 -0.8647040 -0.3942770
-H -2.0759970 -1.6759137 -1.2957420
-H -2.6487361 -0.9687243 0.3586312
-22
--388.060512608     xinge                    runpoint      30     runisomer      10     221.174
-C 1.8567608 -0.8765783 0.5065494
-H 1.6541139 -1.3769548 1.3942085
-H 2.8960607 -1.2334342 0.1159606
-C 0.8299492 0.1277170 -1.4629693
-H 0.3498956 0.5052007 -2.3425231
-C 0.8337018 -0.9981494 -0.6306031
-H 0.4783043 -2.0629994 -1.2061547
-C 1.3751854 1.1265332 -0.6152898
-H 1.4077496 2.1944311 -0.9327123
-C 1.8619323 0.6788636 0.6578745
-H 2.3031086 1.2599103 1.4601162
-C -0.6780036 0.1962650 1.2716382
-C -0.6736645 -0.9870380 0.5304875
-C -1.9820404 0.6918063 -0.4938908
-H -0.3550273 0.2218264 2.3174119
-H -0.4634882 -1.9420462 0.9003590
-H -2.7407325 0.9848562 -1.2952773
-C -1.3936707 1.1863029 0.6034323
-H -1.5278579 2.3434768 0.7507664
-C -1.9679506 -0.8674876 -0.3847263
-H -2.0697262 -1.6262043 -1.2718965
-H -2.6734521 -0.9673159 0.3169230
-22
--388.079910423     xinge                    runpoint      31     runisomer      10     268.527
-C 1.8657450 -0.8824924 0.5104316
-H 1.6606115 -1.3814760 1.3495717
-H 2.8543347 -1.2168906 0.1539797
-C 0.8322714 0.1252840 -1.4675712
-H 0.3497819 0.4746551 -2.3824780
-C 0.8233920 -1.0055303 -0.6243969
-H 0.4950889 -2.0483587 -1.2094064
-C 1.3797165 1.1306775 -0.6090910
-H 1.4083593 2.1946936 -0.8730049
-C 1.8564526 0.6934102 0.6517277
-H 2.3062418 1.2327642 1.4524296
-C -0.6753241 0.1971773 1.2784417
-C -0.6773881 -0.9851687 0.5231643
-C -1.9852894 0.6899057 -0.4866239
-H -0.3816056 0.1905423 2.2066082
-H -0.4687759 -1.9173784 0.8857525
-H -2.7673354 1.0209660 -1.2798603
-C -1.3875580 1.1860343 0.5911915
-H -1.5234346 2.2743284 0.7486605
-C -1.9598243 -0.8698054 -0.3771189
-H -2.0615656 -1.5593805 -1.2344647
-H -2.7317889 -0.9786986 0.2982603
-22
--388.085666896     xinge                    runpoint      32     runisomer      10     281.167
-C 1.8755266 -0.8855948 0.5111226
-H 1.6569931 -1.4065990 1.3380417
-H 2.8123876 -1.1993024 0.1913352
-C 0.8352848 0.1246633 -1.4704437
-H 0.3498064 0.4344187 -2.4215788
-C 0.8113544 -1.0160910 -0.6196445
-H 0.5263055 -2.0118224 -1.1952951
-C 1.3851705 1.1356933 -0.6022543
-H 1.4075986 2.1928356 -0.8134911
-C 1.8498028 0.7061151 0.6433112
-H 2.3124279 1.2101311 1.4476649
-C -0.6729403 0.1976683 1.2823650
-C -0.6824701 -0.9824208 0.5137211
-C -1.9907710 0.6857643 -0.4824054
-H -0.3903863 0.1647216 2.1451363
-H -0.4714258 -1.9148001 0.8869378
-H -2.7775377 1.0618625 -1.2480440
-C -1.3821089 1.1881560 0.5789044
-H -1.5133455 2.1986738 0.7533313
-C -1.9490668 -0.8708671 -0.3699819
-H -2.0518718 -1.4866713 -1.1961285
-H -2.8113816 -1.0004763 0.2931585
-22
--388.075825716     xinge                    runpoint      33     runisomer      10     263.239
-C 1.8841301 -0.8854032 0.5092814
-H 1.6430687 -1.4502236 1.3587386
-H 2.7908402 -1.1871685 0.2194924
-C 0.8387888 0.1258064 -1.4717833
-H 0.3531281 0.3850586 -2.4534433
-C 0.7981287 -1.0288717 -0.6162026
-H 0.5686435 -1.9604255 -1.1668138
-C 1.3911881 1.1411555 -0.5951891
-H 1.4053070 2.1944897 -0.7580389
-C 1.8421041 0.7162064 0.6330667
-H 2.3227405 1.1951609 1.4480969
-C -0.6722926 0.1979072 1.2791040
-C -0.6886578 -0.9789862 0.5025146
-C -1.9984929 0.6795147 -0.4812144
-H -0.3656454 0.1432076 2.1804607
-H -0.4720327 -1.9326839 0.9031854
-H -2.7713353 1.1045836 -1.2010394
-C -1.3768144 1.1904717 0.5668436
-H -1.5007514 2.1432993 0.7683993
-C -1.9374631 -0.8696029 -0.3609866
-H -2.0419168 -1.4242987 -1.1771356
-H -2.8924247 -1.0289252 0.2884722
-22
--388.087149045     xinge                    runpoint      34     runisomer      10     287.763
-C 1.8894041 -0.8824279 0.5067853
-H 1.6239358 -1.4998757 1.3945692
-H 2.8070544 -1.1861204 0.2320527
-C 0.8426043 0.1284769 -1.4717004
-H 0.3618405 0.3285190 -2.4738416
-C 0.7844769 -1.0421815 -0.6134808
-H 0.6166529 -1.9094543 -1.1320977
-C 1.3973736 1.1468054 -0.5884568
-H 1.4013667 2.2040328 -0.7096837
-C 1.8337439 0.7231845 0.6218849
-H 2.3359475 1.1881767 1.4521149
-C -0.6725140 0.1979329 1.2713975
-C -0.6953685 -0.9759853 0.4902796
-C -2.0081041 0.6714148 -0.4825602
-H -0.3187020 0.1266573 2.2778442
-H -0.4736257 -1.9595288 0.9292653
-H -2.7521641 1.1472329 -1.1434146
-C -1.3712485 1.1907337 0.5549843
-H -1.4892145 2.1346748 0.7984073
-C -1.9265459 -0.8652460 -0.3485489
-H -2.0331033 -1.3852621 -1.1953768
-H -2.9594255 -1.0607170 0.2764152
-22
--388.099801510     xinge                    runpoint      35     runisomer      10     318.499
-C 1.8908862 -0.8777893 0.5049100
-H 1.6056367 -1.5427300 1.4285183
-H 2.8576575 -1.1953041 0.2300925
-C 0.8465908 0.1322902 -1.4701961
-H 0.3768143 0.2677990 -2.4812165
-C 0.7712723 -1.0534210 -0.6102606
-H 0.6635503 -1.8847364 -1.1061415
-C 1.4033148 1.1527122 -0.5827536
-H 1.3957419 2.2222937 -0.6703534
-C 1.8253115 0.7267701 0.6109814
-H 2.3489431 1.1875025 1.4552389
-C -0.6719643 0.1975836 1.2639470
-C -0.7018399 -0.9746848 0.4779086
-C -2.0188992 0.6617774 -0.4855674
-H -0.2696277 0.1178053 2.3800640
-H -0.4795677 -1.9825749 0.9585673
-H -2.7270214 1.1897315 -1.0827867
-C -1.3653448 1.1888977 0.5435565
-H -1.4791777 2.1725042 0.8427219
-C -1.9176527 -0.8583072 -0.3333682
-H -2.0245028 -1.3678044 -1.2476722
-H -3.0032659 -1.0933362 0.2543445
-22
--388.092799709     xinge                    runpoint      36     runisomer      10     302.482
-C 1.8897885 -0.8727230 0.5039633
-H 1.5925361 -1.5703900 1.4502191
-H 2.9215253 -1.2082657 0.2199875
-C 0.8506612 0.1367878 -1.4671569
-H 0.3977247 0.2064475 -2.4767564
-C 0.7591075 -1.0602352 -0.6053353
-H 0.7054502 -1.9095116 -1.1031185
-C 1.4086060 1.1592587 -0.5788167
-H 1.3885802 2.2461736 -0.6410683
-C 1.8174334 0.7268102 0.6016109
-H 2.3582142 1.1909066 1.4526656
-C -0.6697513 0.1968199 1.2591353
-C -0.7072688 -0.9759724 0.4662698
-C -2.0299391 0.6509013 -0.4891655
-H -0.2296288 0.1176743 2.4571002
-H -0.4921463 -1.9931385 0.9854930
-H -2.7052172 1.2341083 -1.0282761
-C -1.3593036 1.1870256 0.5333666
-H -1.4682771 2.2305415 0.8927613
-C -1.9120206 -0.8501746 -0.3179347
-H -2.0132723 -1.3603195 -1.3127142
-H -3.0193089 -1.1248814 0.2225062
-22
--388.074469543     xinge                    runpoint      37     runisomer      10     257.217
-C 1.8875007 -0.8681227 0.5038691
-H 1.5871525 -1.5785415 1.4548899
-H 2.9778234 -1.2187051 0.2076429
-C 0.8547880 0.1415371 -1.4623709
-H 0.4231951 0.1480095 -2.4641704
-C 0.7481009 -1.0628817 -0.5989025
-H 0.7434517 -1.9770654 -1.1200221
-C 1.4128953 1.1669322 -0.5772792
-H 1.3802778 2.2704402 -0.6222908
-C 1.8106139 0.7232558 0.5947787
-H 2.3611387 1.1965817 1.4412960
-C -0.6655570 0.1957327 1.2577358
-C -0.7109335 -0.9802423 0.4560883
-C -2.0403908 0.6392044 -0.4924272
-H -0.2033855 0.1258685 2.4974743
-H -0.5122802 -1.9873589 1.0062559
-H -2.6944431 1.2824336 -0.9869201
-C -1.3532905 1.1869895 0.5252712
-H -1.4547120 2.2832526 0.9384023
-C -1.9105863 -0.8420964 -0.3047039
-H -1.9973002 -1.3531582 -1.3702275
-H -3.0059986 -1.1539773 0.1826199
-22
--388.058263452     xinge                    runpoint      38     runisomer      10     215.886
-C 1.8849062 -0.8644472 0.5044771
-H 1.5905699 -1.5658290 1.4415146
-H 3.0136648 -1.2228650 0.1965630
-C 0.8589925 0.1461914 -1.4555810
-H 0.4511572 0.0955056 -2.4489322
-C 0.7383367 -1.0635818 -0.5921574
-H 0.7783757 -2.0584084 -1.1416079
-C 1.4159334 1.1760613 -0.5785265
-H 1.3714283 2.2900639 -0.6141404
-C 1.8051317 0.7161771 0.5910289
-H 2.3566644 1.2035388 1.4206110
-C -0.6593393 0.1944837 1.2598125
-C -0.7123105 -0.9874322 0.4478610
-C -2.0498981 0.6275272 -0.4948454
-H -0.1926544 0.1414382 2.4975457
-H -0.5396563 -1.9655772 1.0190269
-H -2.6964594 1.3327761 -0.9604870
-C -1.3473631 1.1896040 0.5198138
-H -1.4380965 2.3160466 0.9724440
-C -1.9137836 -0.8349043 -0.2953413
-H -1.9760000 -1.3415029 -1.4084426
-H -2.9648502 -1.1799398 0.1374695
-22
--388.050530207     xinge                    runpoint      39     runisomer      10     196.805
-C 1.8824695 -0.8618047 0.5055467
-H 1.6026006 -1.5335179 1.4122847
-H 3.0229762 -1.2191225 0.1883760
-C 0.8632907 0.1505160 -1.4466047
-H 0.4795569 0.0511200 -2.4366768
-C 0.7300329 -1.0642109 -0.5859584
-H 0.8089585 -2.1292484 -1.1560057
-C 1.4176077 1.1866453 -0.5826103
-H 1.3626946 2.3017791 -0.6164719
-C 1.8009768 0.7057821 0.5903452
-H 2.3455149 1.2117324 1.3927951
-C -0.6511966 0.1932642 1.2650788
-C -0.7111719 -0.9970345 0.4417737
-C -2.0585621 0.6171774 -0.4962674
-H -0.1977526 0.1632155 2.4572643
-H -0.5728813 -1.9321412 1.0242113
-H -2.7073927 1.3781785 -0.9463321
-C -1.3415340 1.1948761 0.5172180
-H -1.4188790 2.3228288 0.9907895
-C -1.9213370 -0.8290961 -0.2908424
-H -1.9498594 -1.3237494 -1.4224984
-H -2.9019810 -1.2034143 0.0912383
-22
--388.056335684     xinge                    runpoint      40     runisomer      10     211.109
-C 1.8804538 -0.8599674 0.5066107
-H 1.6215049 -1.4861834 1.3734890
-H 3.0043039 -1.2072744 0.1834848
-C 0.8676291 0.1543760 -1.4354984
-H 0.5071624 0.0163095 -2.4310600
-C 0.7233980 -1.0657542 -0.5805806
-H 0.8335010 -2.1764240 -1.1577641
-C 1.4179452 1.1982945 -0.5892411
-H 1.3546949 2.3047609 -0.6289036
-C 1.7978602 0.6924285 0.5921857
-H 2.3300638 1.2220593 1.3623461
-C -0.6413622 0.1922796 1.2729062
-C -0.7076204 -1.0080794 0.4376276
-C -2.0666181 0.6095620 -0.4966072
-H -0.2175109 0.1898518 2.3802250
-H -0.6096796 -1.8956550 1.0250066
-H -2.7217644 1.4102590 -0.9406926
-C -1.3358237 1.2023040 0.5174515
-H -1.3978795 2.3029383 0.9916980
-C -1.9319916 -0.8247980 -0.2918173
-H -1.9199605 -1.3000653 -1.4120059
-H -2.8310232 -1.2278597 0.0503331
-22
--388.070203193     xinge                    runpoint      41     runisomer      10     244.811
-C 1.8790358 -0.8582807 0.5067881
-H 1.6434375 -1.4330066 1.3374402
-H 2.9600018 -1.1882673 0.1812565
-C 0.8718631 0.1576898 -1.4226522
-H 0.5339117 -0.0077901 -2.4323424
-C 0.7185560 -1.0686320 -0.5759347
-H 0.8507196 -2.1942035 -1.1453863
-C 1.4170792 1.2102615 -0.5978811
-H 1.3479128 2.3007750 -0.6508337
-C 1.7953007 0.6766361 0.5956702
-H 2.3136662 1.2359992 1.3349470
-C -0.6303237 0.1917402 1.2819821
-C -0.7020142 -1.0192039 0.4348624
-C -2.0742162 0.6058047 -0.4956789
-H -0.2475850 0.2198281 2.2780178
-H -0.6474244 -1.8682631 1.0274507
-H -2.7353926 1.4228229 -0.9407285
-C -1.3302701 1.2109882 0.5202553
-H -1.3761191 2.2604329 0.9756534
-C -1.9434715 -0.8216081 -0.2986505
-H -1.8876643 -1.2718570 -1.3800969
-H -2.7743034 -1.2612533 0.0236313
-22
--388.078535667     xinge                    runpoint      42     runisomer      10     264.621
-C 1.8782208 -0.8556997 0.5048062
-H 1.6627106 -1.3873014 1.3224325
-H 2.8970474 -1.1644213 0.1797017
-C 0.8757948 0.1603955 -1.4087394
-H 0.5605244 -0.0201587 -2.4377696
-C 0.7155370 -1.0729736 -0.5717409
-H 0.8598596 -2.1811274 -1.1194906
-C 1.4152103 1.2215474 -0.6078645
-H 1.3426683 2.2938313 -0.6814901
-C 1.7927891 0.6591371 0.5998763
-H 2.2993124 1.2545231 1.3154471
-C -0.6191514 0.1917865 1.2894704
-C -0.6947949 -1.0290531 0.4328220
-C -2.0813822 0.6065564 -0.4931893
-H -0.2764817 0.2521731 2.1805369
-H -0.6840931 -1.8613899 1.0379747
-H -2.7461427 1.4131982 -0.9449378
-C -1.3249224 1.2195411 0.5250874
-H -1.3547442 2.2057835 0.9462005
-C -1.9534594 -0.8187760 -0.3112190
-H -1.8542914 -1.2419501 -1.3340631
-H -2.7526271 -1.3130232 0.0188758
-22
--388.073602990     xinge                    runpoint      43     runisomer      10     253.26
-C 1.8774047 -0.8513215 0.4998398
-H 1.6748586 -1.3596621 1.3435616
-H 2.8291272 -1.1400609 0.1746944
-C 0.8792353 0.1624439 -1.3945464
-H 0.5877464 -0.0200898 -2.4432980
-C 0.7142820 -1.0786716 -0.5676104
-H 0.8607251 -2.1392007 -1.0823128
-C 1.4125590 1.2310775 -0.6185125
-H 1.3391609 2.2889944 -0.7199932
-C 1.7899516 0.6409637 0.6041265
-H 2.2881886 1.2765710 1.3058340
-C -0.6096729 0.1922806 1.2905514
-C -0.6863622 -1.0369322 0.4312457
-C -2.0880248 0.6119424 -0.4887980
-H -0.2832281 0.2889267 2.1420403
-H -0.7186738 -1.8785075 1.0582652
-H -2.7538579 1.3823477 -0.9530722
-C -1.3198526 1.2259055 0.5310331
-H -1.3348320 2.1587799 0.9112314
-C -1.9614287 -0.8160787 -0.3281445
-H -1.8206370 -1.2153446 -1.2871760
-H -2.7654074 -1.3825062 0.0351263
-22
--388.072358916     xinge                    runpoint      44     runisomer      10     254.087
-C 1.8749745 -0.8451435 0.4928409
-H 1.6807260 -1.3488332 1.3974691
-H 2.7772743 -1.1218096 0.1595388
-C 0.8820450 0.1638041 -1.3808154
-H 0.6158157 -0.0075428 -2.4453347
-C 0.7146258 -1.0852159 -0.5630311
-H 0.8539649 -2.0755199 -1.0383965
-C 1.4093309 1.2379720 -0.6292091
-H 1.3376197 2.2901534 -0.7653301
-C 1.7866151 0.6234410 0.6080879
-H 2.2793707 1.2984411 1.3048419
-C -0.6028341 0.1929177 1.2827178
-C -0.6771267 -1.0430820 0.4304382
-C -2.0939330 0.6215387 -0.4821915
-H -0.2566166 0.3336650 2.1915190
-H -0.7501835 -1.9126504 1.0830278
-H -2.7603759 1.3347593 -0.9661393
-C -1.3152013 1.2276457 0.5369137
-H -1.3168454 2.1459499 0.8815533
-C -1.9685103 -0.8139746 -0.3467853
-H -1.7863163 -1.1995209 -1.2588639
-H -2.7938147 -1.4565452 0.0627055
-22
--388.092193717     xinge                    runpoint      45     runisomer      10     299.195
-C 1.8691701 -0.8379412 0.4860778
-H 1.6849667 -1.3453070 1.4649466
-H 2.7610455 -1.1160704 0.1277953
-C 0.8841489 0.1644694 -1.3681437
-H 0.6442873 0.0166406 -2.4418003
-C 0.7162437 -1.0913244 -0.5572389
-H 0.8417125 -2.0063655 -0.9964162
-C 1.4056950 1.2417794 -0.6394554
-H 1.3384595 2.2976978 -0.8161309
-C 1.7827305 0.6080091 0.6116783
-H 2.2708635 1.3149261 1.3094365
-C -0.5971197 0.1940712 1.2699014
-C -0.6675756 -1.0482448 0.4308886
-C -2.0987972 0.6343819 -0.4731382
-H -0.2137593 0.3812991 2.2844122
-H -0.7768790 -1.9521177 1.1040084
-H -2.7694238 1.2778888 -0.9863812
-C -1.3111940 1.2236438 0.5419955
-H -1.3001985 2.1811749 0.8626582
-C -1.9758193 -0.8128909 -0.3645640
-H -1.7502062 -1.2011618 -1.2662885
-H -2.8204049 -1.5210588 0.0909445
-22
--388.100433720     xinge                    runpoint      46     runisomer      10     320.542
-C 1.8599300 -0.8308829 0.4812229
-H 1.6916667 -1.3408255 1.5266559
-H 2.7807394 -1.1233876 0.0801847
-C 0.8855261 0.1644590 -1.3569371
-H 0.6720876 0.0507292 -2.4325371
-C 0.7186145 -1.0946890 -0.5490899
-H 0.8279494 -1.9601395 -0.9705020
-C 1.4017866 1.2425525 -0.6488987
-H 1.3422760 2.3079786 -0.8703932
-C 1.7782798 0.5959748 0.6149290
-H 2.2608515 1.3212277 1.3166550
-C -0.5908518 0.1962974 1.2564526
-C -0.6582089 -1.0531238 0.4329056
-C -2.1023377 0.6491776 -0.4615651
-H -0.1731086 0.4235485 2.3726582
-H -0.7966542 -1.9866847 1.1145848
-H -2.7852659 1.2200818 -1.0164284
-C -1.3080473 1.2155498 0.5464902
-H -1.2840700 2.2485367 0.8495744
-C -1.9836498 -0.8132973 -0.3805524
-H -1.7136900 -1.2195906 -1.3092200
-H -2.8355901 -1.5671069 0.1122413
-22
--388.088956741     xinge                    runpoint      47     runisomer      10     294.24
-C 1.8489720 -0.8252600 0.4786849
-H 1.7028228 -1.3311810 1.5700448
-H 2.8176477 -1.1380083 0.0256749
-C 0.8861964 0.1638348 -1.3473998
-H 0.6976848 0.0922501 -2.4192892
-C 0.7212049 -1.0931634 -0.5375872
-H 0.8163307 -1.9636624 -0.9738589
-C 1.3977309 1.2407002 -0.6573240
-H 1.3496392 2.3151231 -0.9255011
-C 1.7732202 0.5883134 0.6178814
-H 2.2484002 1.3143858 1.3246919
-C -0.5831180 0.1997687 1.2446350
-C -0.6494652 -1.0581615 0.4365073
-C -2.1045849 0.6647172 -0.4477403
-H -0.1435800 0.4556018 2.4333902
-H -0.8076933 -2.0097977 1.1112907
-H -2.8094218 1.1670301 -1.0568129
-C -1.3058768 1.2062422 0.5508829
-H -1.2682908 2.3197715 0.8350161
-C -1.9915314 -0.8158358 -0.3953855
-H -1.6821203 -1.2466664 -1.3707360
-H -2.8354389 -1.5902209 0.1220113
-22
--388.075081870     xinge                    runpoint      48     runisomer      10     259.582
-C 1.8382172 -0.8220196 0.4782895
-H 1.7187954 -1.3151537 1.5886665
-H 2.8520930 -1.1533867 -0.0255941
-C 0.8862035 0.1627076 -1.3395759
-H 0.7193141 0.1382789 -2.4052398
-C 0.7237791 -1.0874008 -0.5231546
-H 0.8064769 -2.0113999 -1.0037655
-C 1.3936652 1.2367551 -0.6646047
-H 1.3608829 2.3136086 -0.9786288
-C 1.7674735 0.5855427 0.6205180
-H 2.2336696 1.2939630 1.3332990
-C -0.5734562 0.2043589 1.2354714
-C -0.6416838 -1.0635117 0.4414637
-C -2.1060876 0.6801229 -0.4324340
-H -0.1285514 0.4754282 2.4583716
-H -0.8088139 -2.0185106 1.0935653
-H -2.8380511 1.1201375 -1.1034646
-C -1.3047091 1.1980641 0.5554191
-H -1.2531484 2.3740100 0.8153813
-C -1.9987238 -0.8209559 -0.4099360
-H -1.6613140 -1.2733611 -1.4323580
-H -2.8192508 -1.5888590 0.1178000
-22
--388.067540082     xinge                    runpoint      49     runisomer      10     239.516
-C 1.8290180 -0.8215538 0.4797947
-H 1.7389460 -1.2934499 1.5805182
-H 2.8720113 -1.1651602 -0.0666228
-C 0.8855949 0.1611983 -1.3334237
-H 0.7352830 0.1857949 -2.3939949
-C 0.7262209 -1.0801911 -0.5073995
-H 0.7960788 -2.0731855 -1.0443636
-C 1.3897546 1.2312167 -0.6706534
-H 1.3760208 2.2999928 -1.0272542
-C 1.7609095 0.5876716 0.6227192
-H 2.2179549 1.2622170 1.3439136
-C -0.5616205 0.2098109 1.2294454
-C -0.6350792 -1.0690468 0.4473469
-C -2.1077428 0.6947299 -0.4167919
-H -0.1290429 0.4822709 2.4454187
-H -0.7996618 -2.0132887 1.0634072
-H -2.8636747 1.0787664 -1.1486044
-C -1.3044945 1.1925108 0.5601342
-H -1.2390169 2.4004418 0.7902637
-C -2.0045366 -0.8286777 -0.4246709
-H -1.6548613 -1.2934507 -1.4817494
-H -2.7886777 -1.5639083 0.0989232
-22
--388.064586458     xinge                    runpoint      50     runisomer      10     232.946
-C 1.8222164 -0.8237393 0.4828968
-H 1.7620268 -1.2683988 1.5476656
-H 2.8719220 -1.1710012 -0.0935323
-C 0.8843936 0.1593794 -1.3289254
-H 0.7442696 0.2319570 -2.3881318
-C 0.7282699 -1.0738539 -0.4918217
-H 0.7841948 -2.1242778 -1.0815751
-C 1.3861906 1.2244660 -0.6753775
-H 1.3947906 2.2735903 -1.0695668
-C 1.7533290 0.5942235 0.6242458
-H 2.2035356 1.2237394 1.3595118
-C -0.5475274 0.2158414 1.2267305
-C -0.6297175 -1.0743146 0.4535316
-C -2.1103986 0.7078901 -0.4019734
-H -0.1447989 0.4759970 2.3953497
-H -0.7809095 -1.9984189 1.0254116
-H -2.8792708 1.0429177 -1.1842557
-C -1.3051234 1.1904161 0.5649733
-H -1.2262178 2.3951942 0.7609134
-C -2.0082958 -0.8385466 -0.4397751
-H -1.6639809 -1.3035441 -1.5124141
-H -2.7483652 -1.5194649 0.0670501
-22
--388.070357024     xinge                    runpoint      51     runisomer      10     247.449
-C 1.8183164 -0.8280175 0.4870052
-H 1.7863873 -1.2443193 1.4974770
-H 2.8504974 -1.1698798 -0.1045742
-C 0.8825949 0.1572653 -1.3261644
-H 0.7455024 0.2741703 -2.3880497
-C 0.7295616 -1.0696340 -0.4774325
-H 0.7711088 -2.1521537 -1.1072921
-C 1.3831711 1.2167311 -0.6786719
-H 1.4167861 2.2365715 -1.1047458
-C 1.7445039 0.6043912 0.6248260
-H 2.1930438 1.1841768 1.3836519
-C -0.5313016 0.2221627 1.2271048
-C -0.6255274 -1.0784868 0.4592071
-C -2.1145991 0.7189460 -0.3888755
-H -0.1739983 0.4572479 2.3127394
-H -0.7543634 -1.9826348 0.9868140
-H -2.8806827 1.0138770 -1.2048094
-C -1.3064437 1.1920523 0.5698285
-H -1.2149314 2.3594488 0.7294597
-C -2.0091241 -0.8495466 -0.4554499
-H -1.6880801 -1.3023280 -1.5220465
-H -2.7080249 -1.4647649 0.0278604
-22
--388.080975016     xinge                    runpoint      52     runisomer      10     272.494
-C 1.8175374 -0.8334392 0.4909735
-H 1.8102286 -1.2281605 1.4447827
-H 2.8094321 -1.1616670 -0.0996963
-C 0.8801684 0.1548293 -1.3253174
-H 0.7387746 0.3100428 -2.3919355
-C 0.7297331 -1.0680599 -0.4648828
-H 0.7575269 -2.1521829 -1.1175891
-C 1.3808762 1.2080872 -0.6804227
-H 1.4416307 2.1937048 -1.1331129
-C 1.7342876 0.6172856 0.6243718
-H 2.1881235 1.1480480 1.4182431
-C -0.5134357 0.2284179 1.2295006
-C -0.6223521 -1.0804639 0.4634813
-C -2.1205029 0.7273018 -0.3780229
-H -0.2115899 0.4285466 2.2111468
-H -0.7225491 -1.9778769 0.9562674
-H -2.8670146 0.9937241 -1.2078140
-C -1.3083132 1.1970465 0.5745251
-H -1.2050143 2.3000627 0.6987304
-C -2.0057387 -0.8600400 -0.4720990
-H -1.7250261 -1.2902332 -1.5120249
-H -2.6844382 -1.4154078 -0.0073306
-22
--388.082903928     xinge                    runpoint      53     runisomer      10     275.564
-C 1.8197144 -0.8387529 0.4931814
-H 1.8320943 -1.2289213 1.4109975
-H 2.7538650 -1.1472189 -0.0809930
-C 0.8770764 0.1520239 -1.3265536
-H 0.7243558 0.3374585 -2.3968238
-C 0.7284851 -1.0692497 -0.4545896
-H 0.7441995 -2.1241174 -1.1110146
-C 1.3794402 1.1985024 -0.6805547
-H 1.4691448 2.1514944 -1.1560442
-C 1.7227265 0.6321357 0.6232283
-H 2.1881190 1.1171150 1.4611261
-C -0.4950230 0.2340048 1.2310293
-C -0.6200715 -1.0794105 0.4656977
-C -2.1278732 0.7324923 -0.3695183
-H -0.2463074 0.3964381 2.1246219
-H -0.6875802 -1.9931943 0.9400656
-H -2.8404756 0.9848739 -1.1942028
-C -1.3106595 1.2041227 0.5787966
-H -1.1955585 2.2326092 0.6722282
-C -1.9969117 -0.8682653 -0.4899029
-H -1.7710298 -1.2697251 -1.4884892
-H -2.6960251 -1.3872780 -0.0254481
-22
--388.071113783     xinge                    runpoint      54     runisomer      10     248.391
-C 1.8241024 -0.8428027 0.4926391
-H 1.8511962 -1.2528653 1.4124119
-H 2.6942385 -1.1289573 -0.0541182
-C 0.8732919 0.1487932 -1.3299280
-H 0.7028518 0.3548001 -2.3999296
-C 0.7256181 -1.0730060 -0.4467780
-H 0.7318032 -2.0711079 -1.0881465
-C 1.3789334 1.1879664 -0.6791077
-H 1.4993631 2.1163574 -1.1753487
-C 1.7100584 0.6482734 0.6221953
-H 2.1901624 1.0909625 1.5060035
-C -0.4776131 0.2381317 1.2267909
-C -0.6186487 -1.0754533 0.4657416
-C -2.1360742 0.7342064 -0.3630197
-H -0.2620256 0.3708111 2.1103880
-H -0.6505276 -2.0268524 0.9382500
-H -2.8064246 0.9899276 -1.1687151
-C -1.3135720 1.2109169 0.5823188
-H -1.1842226 2.1839089 0.6537383
-C -1.9829894 -0.8734963 -0.5075700
-H -1.8206057 -1.2460431 -1.4645635
-H -2.7448868 -1.3820162 -0.0242729
-22
--388.072387565     xinge                    runpoint      55     runisomer      10     253.616
-C 1.8292314 -0.8450437 0.4904866
-H 1.8668880 -1.2968984 1.4445365
-H 2.6484453 -1.1116341 -0.0298529
-C 0.8688118 0.1450794 -1.3353152
-H 0.6750758 0.3611823 -2.3995847
-C 0.7210512 -1.0787133 -0.4414033
-H 0.7208787 -2.0010790 -1.0525644
-C 1.3793756 1.1766649 -0.6763449
-H 1.5322647 2.0921971 -1.1921008
-C 1.6965948 0.6650135 0.6222819
-H 2.1906422 1.0688568 1.5450548
-C -0.4615920 0.2407981 1.2152329
-C -0.6180375 -1.0696650 0.4639012
-C -2.1441450 0.7322505 -0.3577705
-H -0.2562503 0.3530111 2.1866506
-H -0.6124183 -2.0669630 0.9456860
-H -2.7731783 1.0117141 -1.1400543
-C -1.3172748 1.2148890 0.5848215
-H -1.1677477 2.1821085 0.6458319
-C -1.9661471 -0.8760128 -0.5222043
-H -1.8679447 -1.2269140 -1.4598868
-H -2.8124522 -1.3873211 -0.0146881
-22
--388.093842575     xinge                    runpoint      56     runisomer      10     302.29
-C 1.8332272 -0.8454871 0.4893397
-H 1.8783592 -1.3505181 1.4878095
-H 2.6380889 -1.1013087 -0.0217257
-C 0.8636702 0.1408382 -1.3424018
-H 0.6419047 0.3565747 -2.3956270
-C 0.7148472 -1.0850417 -0.4379202
-H 0.7117399 -1.9302674 -1.0133909
-C 1.3807731 1.1650628 -0.6728144
-H 1.5673193 2.0789131 -1.2056785
-C 1.6826025 0.6815958 0.6244092
-H 2.1866358 1.0509164 1.5718117
-C -0.4458784 0.2428233 1.2009274
-C -0.6181009 -1.0633797 0.4605056
-C -2.1510665 0.7265098 -0.3528465
-H -0.2432106 0.3353190 2.3001392
-H -0.5751517 -2.0998015 0.9563959
-H -2.7497899 1.0529142 -1.1185463
-C -1.3217816 1.2156835 0.5862778
-H -1.1458291 2.2293723 0.6481909
-C -1.9486030 -0.8762119 -0.5313528
-H -1.9099866 -1.2181527 -1.4892467
-H -2.8775830 -1.3915975 -0.0081535
-22
--388.097286252     xinge                    runpoint      57     runisomer      10     313.165
-C 1.8351903 -0.8445498 0.4909959
-H 1.8851125 -1.4031180 1.5241492
-H 2.6716582 -1.1001321 -0.0351441
-C 0.8579544 0.1360544 -1.3507025
-H 0.6041430 0.3417717 -2.3893522
-C 0.7072166 -1.0897345 -0.4350757
-H 0.7043841 -1.8855697 -0.9873790
-C 1.3831274 1.1537954 -0.6692864
-H 1.6032675 2.0731170 -1.2139650
-C 1.6682193 0.6972134 0.6292365
-H 2.1765723 1.0382300 1.5827001
-C -0.4296997 0.2447532 1.1879143
-C -0.6186118 -1.0576524 0.4557963
-C -2.1562432 0.7170803 -0.3477304
-H -0.2330386 0.3139131 2.4038822
-H -0.5412464 -2.1155636 0.9660421
-H -2.7408222 1.1140454 -1.1096230
-C -1.3266625 1.2153277 0.5869191
-H -1.1230135 2.2994048 0.6583009
-C -1.9317561 -0.8746540 -0.5348562
-H -1.9466562 -1.2180567 -1.5468217
-H -2.9265027 -1.3890574 -0.0108556
-22
--388.084989703     xinge                    runpoint      58     runisomer      10     284.707
-C 1.8360938 -0.8430459 0.4954250
-H 1.8871100 -1.4472234 1.5428560
-H 2.7341254 -1.1034288 -0.0610053
-C 0.8518089 0.1307550 -1.3596107
-H 0.5624598 0.3181985 -2.3830456
-C 0.6984743 -1.0906567 -0.4315873
-H 0.6986675 -1.8920751 -0.9909497
-C 1.3864266 1.1434565 -0.6665887
-H 1.6383750 2.0702964 -1.2145207
-C 1.6534189 0.7110870 0.6370725
-H 2.1604632 1.0326007 1.5775818
-C -0.4128245 0.2468701 1.1779904
-C -0.6193022 -1.0531202 0.4499447
-C -2.1598054 0.7045571 -0.3427307
-H -0.2294306 0.2887007 2.4768656
-H -0.5132330 -2.1093565 0.9722118
-H -2.7428075 1.1903579 -1.1088000
-C -1.3313466 1.2158971 0.5870781
-H -1.1048307 2.3646781 0.6732792
-C -1.9165437 -0.8720265 -0.5342741
-H -1.9773306 -1.2200073 -1.6118201
-H -2.9519660 -1.3778811 -0.0248481
-22
--388.075335287     xinge                    runpoint      59     runisomer      10     260.213
-C 1.8375208 -0.8417453 0.5017685
-H 1.8846498 -1.4783482 1.5392905
-H 2.8025244 -1.1048911 -0.0859021
-C 0.8454165 0.1250231 -1.3684960
-H 0.5174874 0.2876007 -2.3790651
-C 0.6889817 -1.0881496 -0.4278003
-H 0.6945970 -1.9454346 -1.0209108
-C 1.3906254 1.1344374 -0.6654302
-H 1.6709105 2.0667373 -1.2057408
-C 1.6380002 0.7225083 0.6477878
-H 2.1400822 1.0363644 1.5600122
-C -0.3952886 0.2493828 1.1717461
-C -0.6199064 -1.0500212 0.4430944
-C -2.1622811 0.6900588 -0.3386146
-H -0.2331232 0.2607513 2.5117596
-H -0.4932693 -2.0805545 0.9741436
-H -2.7477941 1.2719697 -1.1058383
-C -1.3353717 1.2184799 0.5870615
-H -1.0951177 2.4086140 0.6906849
-C -1.9037025 -0.8688337 -0.5312982
-H -1.9999505 -1.2183764 -1.6652633
-H -2.9507861 -1.3583212 -0.0498895
-22
--388.072377809     xinge                    runpoint      60     runisomer      10     252.109
-C 1.8405035 -0.8410801 0.5092174
-H 1.8783012 -1.4943924 1.5130457
-H 2.8599941 -1.1005740 -0.1007197
-C 0.8389522 0.1189836 -1.3768360
-H 0.4701165 0.2517267 -2.3786803
-C 0.6791616 -1.0845037 -0.4253437
-H 0.6920650 -2.0179952 -1.0585180
-C 1.3956252 1.1268581 -0.6662750
-H 1.6995689 2.0605098 -1.1874436
-C 1.6215726 0.7308439 0.6607814
-H 2.1190407 1.0522991 1.5371105
-C -0.3772501 0.2524678 1.1692785
-C -0.6201960 -1.0481974 0.4353341
-C -2.1640928 0.6749215 -0.3359453
-H -0.2436813 0.2313671 2.5066095
-H -0.4828814 -2.0325594 0.9727283
-H -2.7489648 1.3477347 -1.0921467
-C -1.3384369 1.2233550 0.5870828
-H -1.0959612 2.4236633 0.7086213
-C -1.8937291 -0.8653267 -0.5271400
-H -2.0122593 -1.2102416 -1.6960803
-H -2.9227366 -1.3319589 -0.0842645
-22
--388.073437071     xinge                    runpoint      61     runisomer      10     256.226
-C 1.8454152 -0.8411449 0.5170684
-H 1.8688762 -1.4956487 1.4674458
-H 2.8972430 -1.0888792 -0.1010907
-C 0.8325322 0.1127829 -1.3843225
-H 0.4218649 0.2121840 -2.3812982
-C 0.6694900 -1.0816498 -0.4254917
-H 0.6907075 -2.0858810 -1.0884237
-C 1.4012708 1.1205667 -0.6692975
-H 1.7237172 2.0517536 -1.1609834
-C 1.6036214 0.7355548 0.6751207
-H 2.1020873 1.0832576 1.5178591
-C -0.3589249 0.2562536 1.1704420
-C -0.6200073 -1.0470559 0.4266259
-C -2.1653629 0.6604286 -0.3348255
-H -0.2600867 0.2019220 2.4618928
-H -0.4826759 -1.9733027 0.9709819
-H -2.7427811 1.4084781 -1.0636848
-C -1.3403951 1.2302813 0.5872363
-H -1.1081898 2.4080875 0.7256791
-C -1.8867501 -0.8615493 -0.5226334
-H -2.0125063 -1.1946885 -1.6997438
-H -2.8711328 -1.3018765 -0.1246871
-22
--388.083548059     xinge                    runpoint      62     runisomer      10     282.473
-C 1.8521929 -0.8416873 0.5245091
-H 1.8573528 -1.4856649 1.4103547
-H 2.9101536 -1.0696068 -0.0856772
-C 0.8261957 0.1065661 -1.3908770
-H 0.3749931 0.1705242 -2.3846589
-C 0.6604503 -1.0806006 -0.4287694
-H 0.6901151 -2.1359056 -1.1031195
-C 1.4073356 1.1151753 -0.6743961
-H 1.7435073 2.0425762 -1.1290416
-C 1.5837124 0.7362859 0.6899614
-H 2.0927644 1.1308510 1.5086715
-C -0.3405636 0.2608124 1.1748285
-C -0.6192605 -1.0455563 0.4167191
-C -2.1659641 0.6476976 -0.3349639
-H -0.2808031 0.1738425 2.3808767
-H -0.4920960 -1.9154128 0.9746039
-H -2.7286136 1.4480618 -1.0204134
-C -1.3412435 1.2385982 0.5875058
-H -1.1315630 2.3650407 0.7409935
-C -1.8822969 -0.8572980 -0.5184459
-H -1.9995961 -1.1720829 -1.6763503
-H -2.8051828 -1.2735912 -0.1655337
-22
--388.100593639     xinge                    runpoint      63     runisomer      10     324.531
-C 1.8605178 -0.8420247 0.5304260
-H 1.8445794 -1.4726011 1.3554074
-H 2.8982503 -1.0433924 -0.0551785
-C 0.8199230 0.1004665 -1.3965721
-H 0.3322147 0.1284045 -2.3859091
-C 0.6524847 -1.0817942 -0.4351951
-H 0.6899815 -2.1620389 -1.1001541
-C 1.4135235 1.1101307 -0.6812586
-H 1.7597781 2.0364907 -1.0951088
-C 1.5617630 0.7330399 0.7049905
-H 2.0905052 1.1933013 1.5088085
-C -0.3224384 0.2661870 1.1814529
-C -0.6179368 -1.0424704 0.4052215
-C -2.1656211 0.6376166 -0.3357915
-H -0.3036857 0.1483131 2.2733689
-H -0.5097668 -1.8731372 0.9908556
-H -2.7080742 1.4635424 -0.9652468
-C -1.3411263 1.2471172 0.5877704
-H -1.1645430 2.3041747 0.7546206
-C -1.8790159 -0.8519933 -0.5151938
-H -1.9731373 -1.1438488 -1.6301197
-H -2.7431728 -1.2563777 -0.1979991
-22
--388.111234667     xinge                    runpoint      64     runisomer      10     350.022
-C 1.8698593 -0.8411013 0.5335569
-H 1.8307318 -1.4686684 1.3202969
-H 2.8648694 -1.0115712 -0.0124178
-C 0.8136813 0.0946015 -1.4015321
-H 0.2961121 0.0876262 -2.3828523
-C 0.6459651 -1.0853881 -0.4444958
-H 0.6901672 -2.1622598 -1.0798301
-C 1.4195031 1.1048543 -0.6894675
-H 1.7736124 2.0370972 -1.0625967
-C 1.5380644 0.7262489 0.7204177
-H 2.0904817 1.2646065 1.5111684
-C -0.3047955 0.2725290 1.1880218
-C -0.6159699 -1.0370850 0.3920137
-C -2.1639739 0.6307341 -0.3365554
-H -0.3263439 0.1248630 2.1644170
-H -0.5347099 -1.8542336 1.0236417
-H -2.6848452 1.4555580 -0.9035444
-C -1.3403235 1.2538862 0.5877750
-H -1.2040083 2.2448113 0.7684045
-C -1.8748963 -0.8446961 -0.5132188
-H -1.9335479 -1.1126916 -1.5704463
-H -2.7096185 -1.2621911 -0.2117602
-22
--388.106329557     xinge                    runpoint      65     runisomer      10     338.868
-C 1.8793099 -0.8380553 0.5333918
-H 1.8152547 -1.4831681 1.3172633
-H 2.8192684 -0.9763533 0.0365767
-C 0.8074735 0.0890709 -1.4058543
-H 0.2685807 0.0500176 -2.3747989
-C 0.6411830 -1.0913545 -0.4561976
-H 0.6907218 -2.1375342 -1.0444088
-C 1.4249714 1.0989207 -0.6985981
-H 1.7855877 2.0461488 -1.0338971
-C 1.5130392 0.7166195 0.7365368
-H 2.0865031 1.3363993 1.5076463
-C -0.2876765 0.2803656 1.1903110
-C -0.6132081 -1.0297038 0.3776930
-C -2.1605789 0.6270887 -0.3363648
-H -0.3481869 0.0982588 2.1018742
-H -0.5667985 -1.8541928 1.0683727
-H -2.6650830 1.4293842 -0.8430544
-C -1.3391441 1.2563513 0.5871387
-H -1.2462058 2.2146177 0.7865532
-C -1.8688965 -0.8347755 -0.5118296
-H -1.8820763 -1.0830121 -1.5136723
-H -2.7161767 -1.2969926 -0.2023972
-22
--388.101914384     xinge                    runpoint      66     runisomer      10     332.055
-C 1.8871829 -0.8329782 0.5312011
-H 1.7982440 -1.5133270 1.3423439
-H 2.7799278 -0.9410148 0.0811971
-C 0.8013662 0.0839587 -1.4095733
-H 0.2505047 0.0172650 -2.3628600
-C 0.6383574 -1.0993681 -0.4696183
-H 0.6919715 -2.0929068 -0.9985546
-C 1.4297157 1.0922028 -0.7082849
-H 1.7951982 2.0621715 -1.0099794
-C 1.4870339 0.7049133 0.7533959
-H 2.0736089 1.4005603 1.4930532
-C -0.2707713 0.2903829 1.1849599
-C -0.6095253 -1.0212339 0.3633951
-C -2.1548924 0.6260758 -0.3342795
-H -0.3720530 0.0609792 2.1239069
-H -0.6054411 -1.8613081 1.1142158
-H -2.6578234 1.3957952 -0.7935589
-C -1.3376273 1.2529640 0.5856159
-H -1.2898078 2.2314038 0.8127840
-C -1.8621628 -0.8226313 -0.5090222
-H -1.8203825 -1.0605254 -1.4813247
-H -2.7479455 -1.3526509 -0.1765688
-22
--388.119736037     xinge                    runpoint      67     runisomer      10     372.027
-C 1.8910868 -0.8267093 0.5294504
-H 1.7815060 -1.5473396 1.3802004
-H 2.7723513 -0.9091023 0.1083014
-C 0.7954910 0.0793291 -1.4126576
-H 0.2416536 -0.0092679 -2.3497870
-C 0.6376153 -1.1084963 -0.4837546
-H 0.6947203 -2.0408405 -0.9507857
-C 1.4336198 1.0848467 -0.7182261
-H 1.8009608 2.0808371 -0.9907985
-C 1.4602721 0.6918153 0.7707232
-H 2.0489016 1.4507320 1.4658578
-C -0.2540234 0.3021626 1.1742989
-C -0.6049105 -1.0125212 0.3502613
-C -2.1464080 0.6266553 -0.3295428
-H -0.3973342 0.0178853 2.2024695
-H -0.6487010 -1.8649132 1.1504068
-H -2.6733445 1.3682100 -0.7643848
-C -1.3355096 1.2449740 0.5835431
-H -1.3361711 2.2825920 0.8449427
-C -1.8565306 -0.8093369 -0.5031230
-H -1.7501149 -1.0491504 -1.4870865
-H -2.7816565 -1.4145490 -0.1453728
-22
--388.129876846     xinge                    runpoint      68     runisomer      10     397.896
-C 1.8896589 -0.8202190 0.5299132
-H 1.7675152 -1.5740577 1.4161973
-H 2.8095496 -0.8819587 0.1123729
-C 0.7900404 0.0752147 -1.4150306
-H 0.2408255 -0.0286736 -2.3394497
-C 0.6389492 -1.1168413 -0.4971843
-H 0.7005403 -2.0048471 -0.9145585
-C 1.4366055 1.0771292 -0.7281442
-H 1.8011276 2.0968046 -0.9760205
-C 1.4328938 0.6778947 0.7880138
-H 2.0114666 1.4828093 1.4274964
-C -0.2377736 0.3146071 1.1623822
-C -0.5994495 -1.0041054 0.3391739
-C -2.1351477 0.6281822 -0.3220325
-H -0.4189527 -0.0189049 2.2896311
-H -0.6936602 -1.8585294 1.1695821
-H -2.7170285 1.3532384 -0.7589342
-C -1.3325660 1.2351432 0.5817007
-H -1.3852658 2.3401544 0.8766788
-C -1.8530250 -0.7962050 -0.4945449
-H -1.6746386 -1.0472928 -1.5223846
-H -2.8016928 -1.4707963 -0.1175433
-22
--388.121063569     xinge                    runpoint      69     runisomer      10     377.817
-C 1.8840693 -0.8143262 0.5327280
-H 1.7581296 -1.5868208 1.4410964
-H 2.8755422 -0.8582941 0.1019144
-C 0.7852273 0.0716210 -1.4166253
-H 0.2463241 -0.0405488 -2.3359076
-C 0.6422247 -1.1221449 -0.5084458
-H 0.7114386 -2.0121176 -0.9036055
-C 1.4385790 1.0693049 -0.7377696
-H 1.7944045 2.1056171 -0.9654908
-C 1.4049950 0.6635789 0.8046362
-H 1.9622705 1.4952287 1.3816547
-C -0.2223249 0.3269256 1.1514644
-C -0.5932832 -0.9962735 0.3307035
-C -2.1221377 0.6309902 -0.3125222
-H -0.4330596 -0.0416871 2.3586651
-H -0.7370222 -1.8394281 1.1680898
-H -2.7832568 1.3443124 -0.7714194
-C -1.3286946 1.2258346 0.5808758
-H -1.4348210 2.3825935 0.9026119
-C -1.8516696 -0.7844834 -0.4850475
-H -1.6005002 -1.0498033 -1.5656394
-H -2.8007316 -1.5138003 -0.0983296
-22
--388.107552192     xinge                    runpoint      70     runisomer      10     344.529
-C 1.8765074 -0.8095203 0.5372946
-H 1.7542839 -1.5828875 1.4503641
-H 2.9434465 -0.8367650 0.0894351
-C 0.7812302 0.0685367 -1.4174788
-H 0.2567164 -0.0449101 -2.3421167
-C 0.6473626 -1.1241057 -0.5171107
-H 0.7277833 -2.0664028 -0.9194775
-C 1.4394157 1.0615260 -0.7468481
-H 1.7803477 2.1048440 -0.9593606
-C 1.3766379 0.6491020 0.8198812
-H 1.9043050 1.4895551 1.3338750
-C -0.2078945 0.3386627 1.1424395
-C -0.5865892 -0.9891320 0.3250892
-C -2.1090980 0.6357609 -0.3022876
-H -0.4378770 -0.0474090 2.3989846
-H -0.7755638 -1.8078195 1.1456485
-H -2.8585870 1.3293606 -0.7912073
-C -1.3238308 1.2186378 0.5817028
-H -1.4817995 2.3988005 0.9198408
-C -1.8519541 -0.7750769 -0.4761985
-H -1.5350821 -1.0520926 -1.5991296
-H -2.7765463 -1.5390599 -0.0904826
-22
--388.099245647     xinge                    runpoint      71     runisomer      10     322.424
-C 1.8685959 -0.8059685 0.5430579
-H 1.7561393 -1.5624785 1.4429759
-H 2.9940039 -0.8168963 0.0832715
-C 0.7781356 0.0659342 -1.4178205
-H 0.2714919 -0.0420378 -2.3587072
-C 0.6544289 -1.1248654 -0.5238499
-H 0.7473050 -2.1424187 -0.9508006
-C 1.4389630 1.0538096 -0.7551448
-H 1.7594476 2.0945485 -0.9580301
-C 1.3478433 0.6344344 0.8329822
-H 1.8428365 1.4712907 1.2912596
-C -0.1947143 0.3494995 1.1356292
-C -0.5795463 -0.9825936 0.3222048
-C -2.0977263 0.6427510 -0.2925565
-H -0.4327873 -0.0354219 2.4071254
-H -0.8065676 -1.7668238 1.1054813
-H -2.9294795 1.3002235 -0.8086907
-C -1.3179269 1.2145767 0.5846494
-H -1.5232775 2.3847854 0.9274104
-C -1.8532026 -0.7684665 -0.4689318
-H -1.4841781 -1.0513963 -1.6134609
-H -2.7300848 -1.5443377 -0.0950631
-22
--388.094684161     xinge                    runpoint      72     runisomer      10     311.172
-C 1.8612361 -0.8035786 0.5495266
-H 1.7632061 -1.5286300 1.4212145
-H 3.0173439 -0.7986509 0.0874041
-C 0.7759292 0.0637373 -1.4180780
-H 0.2911742 -0.0323984 -2.3836058
-C 0.6634575 -1.1266780 -0.5293894
-H 0.7672104 -2.2131474 -0.9856780
-C 1.4370567 1.0460408 -0.7624438
-H 1.7330149 2.0773283 -0.9620491
-C 1.3186157 0.6192719 0.8431507
-H 1.7850973 1.4498894 1.2616874
-C -0.1830916 0.3591476 1.1311485
-C -0.5722548 -0.9763050 0.3214996
-C -2.0892881 0.6516727 -0.2842299
-H -0.4177505 -0.0062440 2.3825696
-H -0.8285101 -1.7232360 1.0550759
-H -2.9861652 1.2545924 -0.8174120
-C -1.3110103 1.2142281 0.5899642
-H -1.5567493 2.3413511 0.9258407
-C -1.8546499 -0.7646887 -0.4637553
-H -1.4515236 -1.0463732 -1.6052455
-H -2.6652821 -1.5299317 -0.1115715
-22
--388.096041143     xinge                    runpoint      73     runisomer      10     314.734
-C 1.8548873 -0.8019751 0.5560633
-H 1.7743371 -1.4878351 1.3914855
-H 3.0097850 -0.7820803 0.1031168
-C 0.7745347 0.0618133 -1.4188051
-H 0.3167753 -0.0167159 -2.4128048
-C 0.6743410 -1.1308292 -0.5341050
-H 0.7855820 -2.2625511 -1.0166815
-C 1.4335464 1.0380040 -0.7685274
-H 1.7029049 2.0578764 -0.9720195
-C 1.2891247 0.6032903 0.8497091
-H 1.7382414 1.4356928 1.2517725
-C -0.1734449 0.3673253 1.1290122
-C -0.5646528 -0.9695641 0.3219720
-C -2.0845103 0.6619009 -0.2778090
-H -0.3932011 0.0387496 2.3267878
-H -0.8419924 -1.6882046 1.0066220
-H -3.0229933 1.1943875 -0.8138056
-C -1.3032289 1.2176395 0.5975761
-H -1.5805227 2.2741595 0.9172766
-C -1.8553087 -0.7632366 -0.4610105
-H -1.4390003 -1.0366122 -1.5748788
-H -2.5904588 -1.5004108 -0.1372845
-22
--388.103095806     xinge                    runpoint      74     runisomer      10     331.595
-C 1.8497369 -0.8004624 0.5617292
-H 1.7877398 -1.4506308 1.3652110
-H 2.9719070 -0.7671431 0.1298836
-C 0.7738821 0.0599767 -1.4205495
-H 0.3490240 0.0039072 -2.4417652
-C 0.6868473 -1.1378215 -0.5381441
-H 0.8013671 -2.2833919 -1.0397920
-C 1.4283266 1.0294874 -0.7731641
-H 1.6710426 2.0416975 -0.9884236
-C 1.2600062 0.5866834 0.8522934
-H 1.7057592 1.4334115 1.2639697
-C -0.1662765 0.3738126 1.1290168
-C -0.5565272 -0.9615090 0.3224265
-C -2.0835698 0.6726651 -0.2733811
-H -0.3603904 0.0969229 2.2446630
-H -0.8497157 -1.6749066 0.9741934
-H -3.0380933 1.1242315 -0.7966818
-C -1.2948090 1.2240835 0.6069658
-H -1.5947936 2.1961171 0.9063113
-C -1.8537716 -0.7628457 -0.4610269
-H -1.4465204 -1.0224404 -1.5260311
-H -2.5207850 -1.4677651 -0.1659560
-22
--388.108221742     xinge                    runpoint      75     runisomer      10     343.227
-C 1.8456417 -0.7982067 0.5654915
-H 1.8013589 -1.4294694 1.3565656
-H 2.9088800 -0.7535442 0.1652442
-C 0.7739442 0.0579974 -1.4237447
-H 0.3878525 0.0279833 -2.4667297
-C 0.7006754 -1.1476864 -0.5415734
-H 0.8140611 -2.2736290 -1.0529218
-C 1.4213863 1.0204601 -0.7761240
-H 1.6388243 2.0328751 -1.0112794
-C 1.2324793 0.5704607 0.8509386
-H 1.6857646 1.4383637 1.2953486
-C -0.1620685 0.3785947 1.1303315
-C -0.5477867 -0.9518036 0.3221738
-C -2.0860903 0.6831647 -0.2706273
-H -0.3223184 0.1632109 2.1493445
-H -0.8535602 -1.6904632 0.9656549
-H -3.0337110 1.0507025 -0.7671946
-C -1.2858727 1.2317787 0.6170896
-H -1.6035828 2.1304810 0.9010575
-C -1.8482991 -0.7614675 -0.4639893
-H -1.4713074 -1.0051443 -1.4669985
-H -2.4778003 -1.4520868 -0.1877739
-22
--388.104711824     xinge                    runpoint      76     runisomer      10     333.661
-C 1.8418306 -0.7948529 0.5670459
-H 1.8136627 -1.4314626 1.3737343
-H 2.8331695 -0.7404768 0.2038332
-C 0.7747556 0.0556061 -1.4286452
-H 0.4323059 0.0537630 -2.4855656
-C 0.7154877 -1.1600972 -0.5444357
-H 0.8235514 -2.2350127 -1.0553787
-C 1.4128193 1.0112350 -0.7772193
-H 1.6067569 2.0319645 -1.0396937
-C 1.2080592 0.5560498 0.8459303
-H 1.6733438 1.4406307 1.3395589
-C -0.1610752 0.3820054 1.1306931
-C -0.5387483 -0.9412163 0.3215085
-C -2.0910976 0.6926322 -0.2688546
-H -0.2849480 0.2288658 2.0712453
-H -0.8513558 -1.7290761 0.9769541
-H -3.0175431 0.9819326 -0.7293283
-C -1.2763607 1.2383221 0.6265765
-H -1.6148370 2.1060330 0.9117753
-C -1.8379953 -0.7573739 -0.4691857
-H -1.5067679 -0.9876413 -1.4136439
-H -2.4766683 -1.4685441 -0.1951157
-22
--388.094643598     xinge                    runpoint      77     runisomer      10     308.358
-C 1.8365631 -0.7910335 0.5675490
-H 1.8239542 -1.4524240 1.4112505
-H 2.7682670 -0.7263003 0.2363567
-C 0.7764101 0.0525240 -1.4352886
-H 0.4807244 0.0794332 -2.4980954
-C 0.7309147 -1.1743029 -0.5466889
-H 0.8301841 -2.1740427 -1.0483889
-C 1.4027996 1.0024554 -0.7763553
-H 1.5746583 2.0357670 -1.0716583
-C 1.1881463 0.5447114 0.8376183
-H 1.6637585 1.4313008 1.3896237
-C -0.1632991 0.3845162 1.1264414
-C -0.5299487 -0.9311988 0.3212431
-C -2.0970122 0.7003887 -0.2670772
-H -0.2556736 0.2842742 2.0570438
-H -0.8388205 -1.7768034 0.9974038
-H -3.0039228 0.9267024 -0.6901418
-C -1.2666027 1.2426982 0.6344682
-H -1.6325398 2.1338644 0.9433523
-C -1.8241773 -0.7507346 -0.4742772
-H -1.5428738 -0.9749723 -1.3903787
-H -2.5100049 -1.5086019 -0.1900846
-22
--388.090291575     xinge                    runpoint      78     runisomer      10     299.375
-C 1.8275646 -0.7879820 0.5689637
-H 1.8318996 -1.4813107 1.4553173
-H 2.7439968 -0.7086826 0.2520215
-C 0.7790500 0.0484962 -1.4434976
-H 0.5310462 0.1033044 -2.5060194
-C 0.7465317 -1.1888714 -0.5480181
-H 0.8350724 -2.1051204 -1.0368867
-C 1.3915156 0.9948915 -0.7735572
-H 1.5421918 2.0392072 -1.1043311
-C 1.1737750 0.5372808 0.8263764
-H 1.6538904 1.4051896 1.4394306
-C -0.1689720 0.3859908 1.1166014
-C -0.5218190 -0.9231501 0.3220062
-C -2.1020029 0.7059797 -0.2642642
-H -0.2359842 0.3280667 2.1212991
-H -0.8132441 -1.8203343 1.0173224
-H -3.0103912 0.8921043 -0.6576226
-C -1.2578312 1.2464035 0.6407241
-H -1.6497684 2.1946421 0.9900847
-C -1.8090819 -0.7429239 -0.4767466
-H -1.5720733 -0.9717241 -1.4173705
-H -2.5578111 -1.5506486 -0.1802112
-22
--388.101322790     xinge                    runpoint      79     runisomer      10     324.219
-C 1.8142466 -0.7867454 0.5724612
-H 1.8371197 -1.5077928 1.4933584
-H 2.7708742 -0.6866091 0.2478685
-C 0.7828616 0.0433361 -1.4529010
-H 0.5811798 0.1239362 -2.5124112
-C 0.7618426 -1.2014714 -0.5476320
-H 0.8403362 -2.0533597 -1.0317334
-C 1.3791042 0.9892000 -0.7689642
-H 1.5092958 2.0376953 -1.1346429
-C 1.1654674 0.5341735 0.8126624
-H 1.6424187 1.3608579 1.4840829
-C -0.1783900 0.3859652 1.1048563
-C -0.5145768 -0.9181004 0.3240193
-C -2.1050434 0.7093542 -0.2598459
-H -0.2221823 0.3641617 2.2225856
-H -0.7745199 -1.8505915 1.0305623
-H -3.0457361 0.8806058 -0.6351881
-C -1.2514424 1.2515582 0.6457333
-H -1.6566616 2.2611558 1.0421622
-C -1.7939838 -0.7353867 -0.4764894
-H -1.5957394 -0.9764905 -1.4874119
-H -2.6037904 -1.5784889 -0.1713381
-22
--388.106419051     xinge                    runpoint      80     runisomer      10     337.696
-C 1.7988271 -0.7877952 0.5778284
-H 1.8390658 -1.5249857 1.5174814
-H 2.8268817 -0.6624922 0.2324530
-C 0.7880529 0.0369638 -1.4630060
-H 0.6293899 0.1401691 -2.5206791
-C 0.7763632 -1.2096482 -0.5445668
-H 0.8481713 -2.0458364 -1.0462134
-C 1.3656201 0.9857666 -0.7628077
-H 1.4763035 2.0286322 -1.1598694
-C 1.1631344 0.5354374 0.7970534
-H 1.6296819 1.3000621 1.5200877
-C -0.1912704 0.3843447 1.0946749
-C -0.5082750 -0.9166845 0.3272054
-C -2.1066511 0.7108517 -0.2539611
-H -0.2124641 0.3936512 2.3201672
-H -0.7245253 -1.8626292 1.0340470
-H -3.1011995 0.8897170 -0.6190642
-C -1.2483363 1.2595049 0.6498677
-H -1.6475000 2.3148707 1.0916640
-C -1.7794116 -0.7292599 -0.4753565
-H -1.6187617 -0.9832495 -1.5727691
-H -2.6383151 -1.5842244 -0.1664793
-22
--388.101053262     xinge                    runpoint      81     runisomer      10     326.674
-C 1.7840801 -0.7911740 0.5843503
-H 1.8371718 -1.5291625 1.5239587
-H 2.8834646 -0.6403286 0.2162256
-C 0.7948259 0.0294252 -1.4733059
-H 0.6745354 0.1510585 -2.5331854
-C 0.7898335 -1.2130492 -0.5389618
-H 0.8585599 -2.0857178 -1.0812910
-C 1.3510556 0.9846712 -0.7553921
-H 1.4438683 2.0119637 -1.1780636
-C 1.1661343 0.5407677 0.7801538
-H 1.6175030 1.2274201 1.5458759
-C -0.2068239 0.3813019 1.0876372
-C -0.5028619 -0.9191506 0.3313273
-C -2.1081672 0.7109917 -0.2470617
-H -0.2068838 0.4159386 2.3938458
-H -0.6664234 -1.8550621 1.0270919
-H -3.1587444 0.9144804 -0.6029403
-C -1.2488957 1.2707777 0.6534110
-H -1.6207504 2.3461919 1.1333628
-C -1.7658597 -0.7251537 -0.4750679
-H -1.6431234 -0.9869257 -1.6491072
-H -2.6561903 -1.5652820 -0.1669014
-22
--388.096781778     xinge                    runpoint      82     runisomer      10     315.888
-C 1.7718270 -0.7966847 0.5913785
-H 1.8310644 -1.5192675 1.5124754
-H 2.9227282 -0.6234046 0.2057255
-C 0.8033594 0.0208730 -1.4833755
-H 0.7160541 0.1557760 -2.5501771
-C 0.8022155 -1.2136549 -0.5323578
-H 0.8694882 -2.1495180 -1.1221694
-C 1.3353818 0.9857010 -0.7470688
-H 1.4128024 1.9902059 -1.1883749
-C 1.1734263 0.5495104 0.7624568
-H 1.6090542 1.1500955 1.5625163
-C -0.2240379 0.3771204 1.0841854
-C -0.4982175 -0.9253233 0.3360272
-C -2.1107331 0.7103231 -0.2394997
-H -0.2059262 0.4303164 2.4357516
-H -0.6042822 -1.8302444 1.0114023
-H -3.2028175 0.9496025 -0.5825051
-C -1.2531362 1.2853548 0.6565652
-H -1.5775253 2.3512922 1.1640019
-C -1.7538765 -0.7232328 -0.4765526
-H -1.6680707 -0.9849051 -1.7025397
-H -2.6549804 -1.5222630 -0.1728933
-22
--388.095509196     xinge                    runpoint      83     runisomer      10     313.304
-C 1.7629773 -0.8038972 0.5982724
-H 1.8207169 -1.4970719 1.4862751
-H 2.9366102 -0.6139021 0.2040223
-C 0.8137968 0.0115273 -1.4929065
-H 0.7537447 0.1535847 -2.5697159
-C 0.8134909 -1.2135675 -0.5263826
-H 0.8792420 -2.2127333 -1.1534215
-C 1.3185899 0.9884077 -0.7382182
-H 1.3839067 1.9681033 -1.1912139
-C 1.1837617 0.5607184 0.7442702
-H 1.6084059 1.0767800 1.5738787
-C -0.2418908 0.3721502 1.0842847
-C -0.4941723 -0.9345277 0.3407579
-C -2.1149560 0.7093905 -0.2314276
-H -0.2099735 0.4362379 2.4431860
-H -0.5427437 -1.7952696 0.9917771
-H -3.2242020 0.9903259 -0.5562016
-C -1.2607934 1.3027647 0.6594382
-H -1.5207737 2.3306553 1.1820084
-C -1.7439106 -0.7233499 -0.4801825
-H -1.6917775 -0.9762756 -1.7267359
-H -2.6347548 -1.4583549 -0.1839380
-22
--388.099428269     xinge                    runpoint      84     runisomer      10     323.461
-C 1.7578615 -0.8120640 0.6041679
-H 1.8065337 -1.4679575 1.4531975
-H 2.9229101 -0.6132072 0.2121480
-C 0.8262427 0.0016346 -1.5016703
-H 0.7875217 0.1439608 -2.5886100
-C 0.8236078 -1.2140572 -0.5220859
-H 0.8870285 -2.2607779 -1.1662554
-C 1.3007269 0.9921999 -0.7292432
-H 1.3578067 1.9517162 -1.1881129
-C 1.1959092 0.5733525 0.7258387
-H 1.6192779 1.0155194 1.5849381
-C -0.2594928 0.3667788 1.0877160
-C -0.4905568 -0.9455359 0.3446986
-C -2.1209651 0.7087394 -0.2228456
-H -0.2192029 0.4332758 2.4155947
-H -0.4862927 -1.7627446 0.9768131
-H -3.2193765 1.0326625 -0.5244948
-C -1.2713549 1.3220219 0.6619702
-H -1.4551587 2.2898233 1.1881323
-C -1.7361040 -0.7250524 -0.4860489
-H -1.7122031 -0.9611120 -1.7198789
-H -2.5993273 -1.3800618 -0.1983248
-22
--388.107464440     xinge                    runpoint      85     runisomer      10     343.459
-C 1.7564291 -0.8200927 0.6078586
-H 1.7892102 -1.4413822 1.4264020
-H 2.8832811 -0.6220993 0.2297999
-C 0.8407472 -0.0085567 -1.5094661
-H 0.8172926 0.1267577 -2.6037034
-C 0.8325050 -1.2157394 -0.5199994
-H 0.8926267 -2.2868437 -1.1572648
-C 1.2819135 0.9965080 -0.7206127
-H 1.3348094 1.9466278 -1.1810328
-C 1.2088766 0.5865205 0.7076491
-H 1.6432114 0.9713467 1.5981384
-C -0.2761506 0.3613821 1.0941326
-C -0.4872948 -0.9568170 0.3468866
-C -2.1285037 0.7088977 -0.2136513
-H -0.2335392 0.4211274 2.3541427
-H -0.4381005 -1.7478752 0.9770409
-H -3.1896271 1.0735782 -0.4892979
-C -1.2840876 1.3414427 0.6637883
-H -1.3868808 2.2418576 1.1871599
-C -1.7300195 -0.7274603 -0.4941350
-H -1.7273793 -0.9402038 -1.6835818
-H -2.5590209 -1.2987630 -0.2121784
-22
--388.114771527     xinge                    runpoint      86     runisomer      10     362.293
-C 1.7582770 -0.8268184 0.6080950
-H 1.7691666 -1.4281132 1.4210152
-H 2.8235572 -0.6405909 0.2552122
-C 0.8572954 -0.0188236 -1.5160753
-H 0.8429597 0.1023140 -2.6128935
-C 0.8401212 -1.2188567 -0.5202900
-H 0.8961164 -2.2887228 -1.1263247
-C 1.2623457 1.0009910 -0.7129240
-H 1.3148109 1.9556272 -1.1712602
-C 1.2220296 0.5995695 0.6906186
-H 1.6786380 0.9457772 1.6110023
-C -0.2913812 0.3562595 1.1029235
-C -0.4844036 -0.9673445 0.3467824
-C -2.1369572 0.7103166 -0.2036765
-H -0.2525213 0.3997922 2.2635882
-H -0.3997689 -1.7591723 0.9980431
-H -3.1411299 1.1114621 -0.4538173
-C -1.2981660 1.3586205 0.6641085
-H -1.3221970 2.2083556 1.1893026
-C -1.7244469 -0.7292121 -0.5043211
-H -1.7355540 -0.9151854 -1.6238935
-H -2.5327970 -1.2309152 -0.2185611
-22
--388.121015050     xinge                    runpoint      87     runisomer      10     378.449
-C 1.7624712 -0.8317205 0.6045478
-H 1.7460775 -1.4325531 1.4439411
-H 2.7564507 -0.6673587 0.2842759
-C 0.8758007 -0.0289729 -1.5212514
-H 0.8644688 0.0714466 -2.6156575
-C 0.8463982 -1.2233854 -0.5228258
-H 0.8978043 -2.2676591 -1.0757465
-C 1.2422752 1.0056564 -0.7069084
-H 1.2972995 1.9773085 -1.1586890
-C 1.2350276 0.6120215 0.6759337
-H 1.7217408 0.9382064 1.6177031
-C -0.3048974 0.3515661 1.1127325
-C -0.4818581 -0.9771958 0.3447490
-C -2.1453450 0.7132116 -0.1927420
-H -0.2750025 0.3699067 2.1579592
-H -0.3727930 -1.7914843 1.0346427
-H -3.0855648 1.1470429 -0.4225757
-C -1.3129183 1.3713285 0.6621845
-H -1.2643595 2.2098497 1.2054888
-C -1.7180232 -0.7289609 -0.5159154
-H -1.7354440 -0.8889848 -1.5546371
-H -2.5406372 -1.1913131 -0.2098772
-22
--388.123941227     xinge                    runpoint      88     runisomer      10     380.773
-C 1.7671282 -0.8353539 0.5984976
-H 1.7197174 -1.4483521 1.4870402
-H 2.7053472 -0.6991686 0.3095320
-C 0.8961020 -0.0388455 -1.5247339
-H 0.8818472 0.0353453 -2.6130995
-C 0.8512921 -1.2289417 -0.5271432
-H 0.8982674 -2.2294311 -1.0106721
-C 1.2219822 1.0107853 -0.7033251
-H 1.2814565 2.0067999 -1.1421983
-C 1.2476998 0.6234878 0.6647029
-H 1.7680400 0.9473134 1.6123983
-C -0.3165783 0.3473043 1.1205622
-C -0.4795372 -0.9870434 0.3416897
-C -2.1524610 0.7174038 -0.1807400
-H -0.2989651 0.3326943 2.0710483
-H -0.3591181 -1.8319321 1.0751362
-H -3.0390655 1.1840035 -0.4010584
-C -1.3277666 1.3792051 0.6583881
-H -1.2139872 2.2467834 1.2352855
-C -1.7109010 -0.7263107 -0.5266609
-H -1.7267085 -0.8662524 -1.5016109
-H -2.5833963 -1.1812564 -0.1855616
-22
--388.103750391     xinge                    runpoint      89     runisomer      10     332.094
-C 1.7696795 -0.8386951 0.5920383
-H 1.6910755 -1.4646598 1.5346649
-H 2.6996855 -0.7321910 0.3222089
-C 0.9179656 -0.0483179 -1.5262851
-H 0.8952030 -0.0046093 -2.6075706
-C 0.8547861 -1.2345129 -0.5323718
-H 0.8984620 -2.1874940 -0.9401700
-C 1.2017486 1.0167246 -0.7027805
-H 1.2663202 2.0379426 -1.1207266
-C 1.2599531 0.6336357 0.6576983
-H 1.8135328 0.9716013 1.5913073
-C -0.3263497 0.3435402 1.1219445
-C -0.4773415 -0.9974129 0.3384107
-C -2.1574259 0.7224219 -0.1677874
-H -0.3224878 0.2881452 2.0545850
-H -0.3600666 -1.8688615 1.1087057
-H -3.0158833 1.2269001 -0.3941277
-C -1.3418615 1.3836603 0.6542707
-H -1.1732656 2.3007724 1.2664102
-C -1.7048283 -0.7217321 -0.5331121
-H -1.7102199 -0.8520744 -1.4963300
-H -2.6414599 -1.1905932 -0.1539828
-22
--388.089027008     xinge                    runpoint      90     runisomer      10     299.86
-C 1.7690945 -0.8422208 0.5865771
-H 1.6619816 -1.4731381 1.5735370
-H 2.7490641 -0.7659406 0.3202539
-C 0.9411039 -0.0572984 -1.5257562
-H 0.9047061 -0.0470279 -2.6017981
-C 0.8568832 -1.2382533 -0.5372989
-H 0.8997921 -2.1651256 -0.8769557
-C 1.1818463 1.0236899 -0.7055694
-H 1.2509524 2.0653627 -1.0941532
-C 1.2717206 0.6422012 0.6551988
-H 1.8552296 1.0094925 1.5533169
-C -0.3340029 0.3404604 1.1158988
-C -0.4752769 -1.0084832 0.3353787
-C -2.1604620 0.7279846 -0.1543787
-H -0.3455946 0.2351051 2.1206000
-H -0.3756895 -1.8948414 1.1282455
-H -3.0188705 1.2757064 -0.4034968
-C -1.3541625 1.3863010 0.6514888
-H -1.1456971 2.3528665 1.2865302
-C -1.7015308 -0.7159766 -0.5337866
-H -1.6873795 -0.8476531 -1.5461991
-H -2.6944396 -1.2091105 -0.1249732
-22
--388.107243529     xinge                    runpoint      91     runisomer      10     338.965
-C 1.7671105 -0.8458254 0.5823949
-H 1.6342720 -1.4695031 1.5956012
-H 2.8298410 -0.8028008 0.3108252
-C 0.9651845 -0.0657199 -1.5231815
-H 0.9105978 -0.0906341 -2.5977288
-C 0.8576266 -1.2383630 -0.5409009
-H 0.9036599 -2.1850743 -0.8314578
-C 1.1625336 1.0316569 -0.7116010
-H 1.2345576 2.0856725 -1.0635920
-C 1.2829033 0.6490061 0.6569360
-H 1.8913885 1.0593727 1.5000367
-C -0.3393182 0.3378392 1.1066739
-C -0.4734496 -1.0201584 0.3327714
-C -2.1628765 0.7342509 -0.1413737
-H -0.3685923 0.1777436 2.2208920
-H -0.4048669 -1.9061627 1.1300491
-H -3.0385655 1.3237028 -0.4268013
-C -1.3637402 1.3882619 0.6512345
-H -1.1338316 2.3912048 1.2886326
-C -1.7019740 -0.7098803 -0.5304600
-H -1.6601431 -0.8491900 -1.6236645
-H -2.7298923 -1.2303245 -0.1052728
-22
--388.116255455     xinge                    runpoint      92     runisomer      10     363.616
-C 1.7660429 -0.8492869 0.5794190
-H 1.6095045 -1.4526192 1.5972021
-H 2.9116196 -0.8435760 0.3018086
-C 0.9898439 -0.0735152 -1.5188444
-H 0.9132743 -0.1342350 -2.5956133
-C 0.8571846 -1.2351430 -0.5430163
-H 0.9103695 -2.2454137 -0.8038714
-C 1.1440558 1.0403397 -0.7204371
-H 1.2165800 2.0979658 -1.0312677
-C 1.2933063 0.6539563 0.6621588
-H 1.9216727 1.1197320 1.4355270
-C -0.3421842 0.3352403 1.0980523
-C -0.4720489 -1.0321160 0.3305612
-C -2.1661930 0.7415027 -0.1297420
-H -0.3908015 0.1228620 2.3132819
-H -0.4455968 -1.9021364 1.1132482
-H -3.0619736 1.3621075 -0.4593798
-C -1.3699355 1.3902353 0.6542277
-H -1.1386435 2.4099269 1.2702241
-C -1.7064410 -0.7040917 -0.5255116
-H -1.6313702 -0.8521683 -1.6971640
-H -2.7418692 -1.2504714 -0.0985580
-22
--388.110466569     xinge                    runpoint      93     runisomer      10     351.123
-C 1.7673160 -0.8524090 0.5776085
-H 1.5888583 -1.4237295 1.5783646
-H 2.9748255 -0.8870295 0.2975952
-C 1.0146889 -0.0806034 -1.5132643
-H 0.9133821 -0.1766105 -2.5939430
-C 0.8558489 -1.2308634 -0.5439890
-H 0.9189925 -2.3209040 -0.7880584
-C 1.1266283 1.0492086 -0.7313942
-H 1.1967366 2.1038464 -1.0001571
-C 1.3026467 0.6570301 0.6698117
-H 1.9469537 1.1892100 1.3653088
-C -0.3425481 0.3323753 1.0918601
-C -0.4713157 -1.0437924 0.3285009
-C -2.1714868 0.7498614 -0.1202912
-H -0.4113503 0.0752592 2.3786040
-H -0.4952614 -1.8851661 1.0799851
-H -3.0791250 1.3845250 -0.4963401
-C -1.3724307 1.3925355 0.6607419
-H -1.1596597 2.4074480 1.2319600
-C -1.7148012 -0.6989934 -0.5204289
-H -1.6040265 -0.8535424 -1.7477729
-H -2.7285238 -1.2673705 -0.1064142
-22
--388.101820202     xinge                    runpoint      94     runisomer      10     330.174
-C 1.7715625 -0.8549485 0.5768160
-H 1.5729126 -1.3864180 1.5431163
-H 3.0098666 -0.9311381 0.2999351
-C 1.0393079 -0.0869126 -1.5070889
-H 0.9118525 -0.2164379 -2.5903163
-C 0.8539379 -1.2276868 -0.5440054
-H 0.9283815 -2.3870823 -0.7792027
-C 1.1104343 1.0575510 -0.7436916
-H 1.1749924 2.1069337 -0.9734735
-C 1.3106410 0.6583153 0.6787976
-H 1.9682350 1.2660455 1.2945370
-C -0.3404018 0.3291103 1.0888508
-C -0.4714987 -1.0543140 0.3260403
-C -2.1792182 0.7592711 -0.1135072
-H -0.4294405 0.0376291 2.4102608
-H -0.5510235 -1.8616245 1.0362017
-H -3.0843641 1.3880263 -0.5335426
-C -1.3713079 1.3950117 0.6705503
-H -1.1949301 2.3865429 1.1773984
-C -1.7266384 -0.6947357 -0.5159589
-H -1.5806171 -0.8515522 -1.7670375
-H -2.6911879 -1.2801094 -0.1288333
-22
--388.098750403     xinge                    runpoint      95     runisomer      10     321.885
-C 1.7790174 -0.8565425 0.5765547
-H 1.5611401 -1.3469171 1.5005546
-H 3.0130335 -0.9737694 0.3092313
-C 1.0632831 -0.0924015 -1.5009517
-H 0.9098124 -0.2523496 -2.5826269
-C 0.8517405 -1.2268616 -0.5430094
-H 0.9377187 -2.4296299 -0.7749921
-C 1.0956261 1.0646026 -0.7565908
-H 1.1514464 2.1115730 -0.9540532
-C 1.3171410 0.6580979 0.6882171
-H 1.9851236 1.3468878 1.2263696
-C -0.3357946 0.3253946 1.0893470
-C -0.4727733 -1.0624749 0.3223083
-C -2.1892760 0.7695635 -0.1095055
-H -0.4442780 0.0114564 2.4067343
-H -0.6106216 -1.8422439 0.9918976
-H -3.0757386 1.3727403 -0.5679323
-C -1.3670787 1.3968255 0.6828432
-H -1.2407985 2.3565246 1.1136726
-C -1.7412130 -0.6912302 -0.5125252
-H -1.5631055 -0.8451984 -1.7525284
-H -2.6349985 -1.2896048 -0.1640316
-22
--388.100558421     xinge                    runpoint      96     runisomer      10     325.977
-C 1.7897397 -0.8566929 0.5759272
-H 1.5513215 -1.3138407 1.4650408
-H 2.9843895 -1.0129064 0.3250946
-C 1.0862109 -0.0970674 -1.4953538
-H 0.9084057 -0.2831050 -2.5699826
-C 0.8495094 -1.2289058 -0.5408522
-H 0.9465103 -2.4421856 -0.7744474
-C 1.0823310 1.0697488 -0.7694862
-H 1.1261938 2.1208132 -0.9438150
-C 1.3221899 0.6569077 0.6974251
-H 1.9953773 1.4261707 1.1620501
-C -0.3288448 0.3212242 1.0934915
-C -0.4751786 -1.0670193 0.3163991
-C -2.2010732 0.7804308 -0.1080532
-H -0.4549461 -0.0024043 2.3686501
-H -0.6730059 -1.8389144 0.9580645
-H -3.0546728 1.3415688 -0.5978735
-C -1.3605964 1.3962737 0.6962732
-H -1.2922735 2.3357045 1.0515373
-C -1.7573226 -0.6880190 -0.5104776
-H -1.5528740 -0.8339250 -1.7057910
-H -2.5706942 -1.3001910 -0.2077600
-22
--388.105354687     xinge                    runpoint      97     runisomer      10     339.638
-C 1.8035447 -0.8549551 0.5740200
-H 1.5401302 -1.2954375 1.4515034
-H 2.9280552 -1.0468500 0.3462637
-C 1.1077239 -0.1009517 -1.4906020
-H 0.9086114 -0.3077710 -2.5531156
-C 0.8474644 -1.2338628 -0.5374072
-H 0.9544868 -2.4233942 -0.7771717
-C 1.0706564 1.0726956 -0.7819390
-H 1.0992553 2.1346694 -0.9435565
-C 1.3259298 0.6554125 0.7059366
-H 1.9961191 1.4971308 1.1023372
-C -0.3197352 0.3166303 1.1012650
-C -0.4787316 -1.0673558 0.3079954
-C -2.2136292 0.7913225 -0.1086095
-H -0.4604039 -0.0036199 2.2985169
-H -0.7370079 -1.8565702 0.9396064
-H -3.0262984 1.3002781 -0.6238357
-C -1.3527702 1.3913768 0.7094181
-H -1.3451712 2.3456674 1.0011035
-C -1.7732677 -0.6841322 -0.5100892
-H -1.5503644 -0.8175328 -1.6327799
-H -2.5154419 -1.3213942 -0.2530673
-22
--388.118529121     xinge                    runpoint      98     runisomer      10     372.927
-C 1.8195074 -0.8512908 0.5708265
-H 1.5260002 -1.2943577 1.4651219
-H 2.8550126 -1.0749197 0.3700064
-C 1.1275053 -0.1041412 -1.4867985
-H 0.9110942 -0.3258673 -2.5343323
-C 0.8457993 -1.2413780 -0.5326178
-H 0.9615985 -2.3760468 -0.7831786
-C 1.0606840 1.0735049 -0.7936575
-H 1.0706631 2.1499693 -0.9531131
-C 1.3284825 0.6542423 0.7133335
-H 1.9853783 1.5536547 1.0485690
-C -0.3086748 0.3117109 1.1122729
-C -0.4836355 -1.0639613 0.2976537
-C -2.2256588 0.8013962 -0.1103716
-H -0.4597534 0.0069927 2.2029404
-H -0.7987747 -1.8886986 0.9320706
-H -2.9996844 1.2573127 -0.6491693
-C -1.3443443 1.3817087 0.7215260
-H -1.3976470 2.3910078 0.9643806
-C -1.7874722 -0.6783493 -0.5110794
-H -1.5541672 -0.7963247 -1.5466735
-H -2.4865200 -1.3648979 -0.2929779
-22
--388.131539704     xinge                    runpoint      99     runisomer      10     400.466
-C 1.8353604 -0.8460343 0.5676430
-H 1.5114160 -1.3059448 1.4972140
-H 2.7877966 -1.0992419 0.3913850
-C 1.1452982 -0.1067476 -1.4838732
-H 0.9161679 -0.3374185 -2.5170470
-C 0.8446580 -1.2505819 -0.5264646
-H 0.9682047 -2.3085076 -0.7932472
-C 1.0524595 1.0724668 -0.8044567
-H 1.0406315 2.1618795 -0.9716782
-C 1.3298943 0.6538514 0.7192440
-H 1.9628065 1.5915914 1.0027798
-C -0.2958006 0.3067647 1.1251851
-C -0.4902312 -1.0578695 0.2863331
-C -2.2357966 0.8096951 -0.1123745
-H -0.4532557 0.0255188 2.0989045
-H -0.8522742 -1.9232929 0.9271609
-H -2.9857049 1.2218989 -0.6794665
-C -1.3360761 1.3690217 0.7324610
-H -1.4473631 2.4523849 0.9367373
-C -1.7997935 -0.6702502 -0.5118142
-H -1.5596187 -0.7715020 -1.4720740
-H -2.4873984 -1.4322646 -0.3255510
-22
--388.112958651     xinge                    runpoint      100     runisomer      10     351.151
-C 1.8477691 -0.8393688 0.5662692
-H 1.5010401 -1.3227051 1.5337848
-H 2.7590435 -1.1263244 0.4040049
-C 1.1609079 -0.1089019 -1.4816496
-H 0.9238778 -0.3428804 -2.5049182
-C 0.8440804 -1.2598459 -0.5188459
-H 0.9755601 -2.2376945 -0.8099441
-C 1.0459815 1.0699307 -0.8142236
-H 1.0096425 2.1658735 -0.9980753
-C 1.3301174 0.6544544 0.7233608
-H 1.9297362 1.6093412 0.9674017
-C -0.2809762 0.3025830 1.1368390
-C -0.4987603 -1.0500563 0.2748862
-C -2.2431274 0.8155557 -0.1138580
-H -0.4447048 0.0415965 2.0239079
-H -0.8919915 -1.9500647 0.9185159
-H -2.9908407 1.1999940 -0.7184338
-C -1.3287991 1.3555214 0.7421086
-H -1.4902267 2.5063616 0.9143762
-C -1.8116278 -0.6607108 -0.5095651
-H -1.5590486 -0.7450020 -1.4418427
-H -2.5064608 -1.5096085 -0.3536855
-22
--388.069176897     xinge                    runpoint      101     runisomer      10     248.387
-C 1.8546722 -0.8314702 0.5679214
-H 1.4987556 -1.3384033 1.5638636
-H 2.7870354 -1.1614893 0.4046912
-C 1.1741880 -0.1107407 -1.4799568
-H 0.9342016 -0.3429214 -2.5007009
-C 0.8439434 -1.2668124 -0.5094707
-H 0.9862086 -2.1888918 -0.8386153
-C 1.0412085 1.0661836 -0.8228988
-H 0.9784124 2.1591034 -1.0309351
-C 1.3289910 0.6560028 0.7254464
-H 1.8890892 1.6082328 0.9450104
-C -0.2637858 0.3003127 1.1429628
-C -0.5092463 -1.0412398 0.2639295
-C -2.2476571 0.8188538 -0.1146866
-H -0.4417021 0.0405170 2.0273849
-H -0.9144312 -1.9626778 0.9030152
-H -3.0118426 1.1916347 -0.7629792
-C -1.3232095 1.3427329 0.7502525
-H -1.5222676 2.5380936 0.8961671
-C -1.8242176 -0.6511141 -0.5030866
-H -1.5485599 -0.7172473 -1.4710533
-H -2.5303517 -1.5792647 -0.3804645
-22
--388.062952491     xinge                    runpoint      102     runisomer      10     229.923
-C 1.8572983 -0.8232627 0.5728166
-H 1.5066335 -1.3489535 1.5812851
-H 2.8532722 -1.1991310 0.3968900
-C 1.1850241 -0.1124093 -1.4787269
-H 0.9472466 -0.3381843 -2.5052295
-C 0.8440869 -1.2696463 -0.4981263
-H 1.0024450 -2.1814339 -0.8842637
-C 1.0380820 1.0614017 -0.8304593
-H 0.9477598 2.1409833 -1.0688409
-C 1.3262230 0.6581766 0.7252952
-H 1.8453683 1.5930253 0.9382008
-C -0.2445154 0.2999391 1.1434127
-C -0.5214916 -1.0319197 0.2538595
-C -2.2500815 0.8198251 -0.1152602
-H -0.4444807 0.0216641 2.1093494
-H -0.9182367 -1.9583323 0.8800196
-H -3.0387018 1.1930532 -0.8044059
-C -1.3197511 1.3315045 0.7566780
-H -1.5406958 2.5409316 0.8824003
-C -1.8375791 -0.6426465 -0.4943365
-H -1.5341838 -0.6865092 -1.5383286
-H -2.5507006 -1.6286337 -0.4072295
-22
--388.085696508     xinge                    runpoint      103     runisomer      10     281.691
-C 1.8581030 -0.8159721 0.5806669
-H 1.5252062 -1.3520290 1.5836604
-H 2.9266433 -1.2282901 0.3860746
-C 1.1933290 -0.1140628 -1.4780435
-H 0.9633151 -0.3291559 -2.5170658
-C 0.8446348 -1.2687582 -0.4853977
-H 1.0227838 -2.2088455 -0.9431111
-C 1.0365510 1.0556488 -0.8368947
-H 0.9184435 2.1132233 -1.1104817
-C 1.3214168 0.6603748 0.7227162
-H 1.8044369 1.5720579 0.9495317
-C -0.2243620 0.3002915 1.1421681
-C -0.5351104 -1.0223812 0.2448806
-C -2.2511917 0.8187615 -0.1160679
-H -0.4438519 -0.0013225 2.2204505
-H -0.9040604 -1.9372968 0.8507962
-H -3.0614075 1.2001596 -0.8337745
-C -1.3185991 1.3222073 0.7612549
-H -1.5439578 2.5135585 0.8738769
-C -1.8511510 -0.6359690 -0.4861593
-H -1.5247652 -0.6520371 -1.6124718
-H -2.5634354 -1.6507857 -0.4339827
-22
--388.090779884     xinge                    runpoint      104     runisomer      10     297.647
-C 1.8588166 -0.8103846 0.5910516
-H 1.5537709 -1.3468719 1.5717038
-H 2.9860388 -1.2413561 0.3759463
-C 1.1990553 -0.1158877 -1.4781001
-H 0.9827709 -0.3162391 -2.5330684
-C 0.8459566 -1.2659990 -0.4726352
-H 1.0425875 -2.2482887 -1.0029285
-C 1.0365747 1.0489085 -0.8421748
-H 0.8910148 2.0793731 -1.1547949
-C 1.3141924 0.6618643 0.7175529
-H 1.7722856 1.5553042 0.9812463
-C -0.2044313 0.3005754 1.1421119
-C -0.5495308 -1.0126397 0.2370117
-C -2.2515560 0.8158833 -0.1174217
-H -0.4333540 -0.0186667 2.3231722
-H -0.8746349 -1.9032434 0.8186395
-H -3.0733355 1.2100507 -0.8451110
-C -1.3196796 1.3148053 0.7639705
-H -1.5317120 2.4589037 0.8716136
-C -1.8644727 -0.6312655 -0.4804643
-H -1.5255699 -0.6148164 -1.6731699
-H -2.5670891 -1.6429378 -0.4600212
-22
--388.083054798     xinge                    runpoint      105     runisomer      10     280.662
-C 1.8603749 -0.8067436 0.6033828
-H 1.5903781 -1.3346090 1.5495231
-H 3.0210654 -1.2349789 0.3683840
-C 1.2022189 -0.1181002 -1.4791072
-H 1.0057671 -0.2999480 -2.5495336
-C 0.8483580 -1.2629064 -0.4611689
-H 1.0577392 -2.2810217 -1.0518725
-C 1.0381307 1.0411572 -0.8462292
-H 0.8657633 2.0438321 -1.2009679
-C 1.3044360 0.6622320 0.7097788
-H 1.7522783 1.5489451 1.0341176
-C -0.1855642 0.3005157 1.1443255
-C -0.5640023 -1.0023538 0.2300320
-C -2.2514813 0.8113460 -0.1193943
-H -0.4110031 -0.0266063 2.4003646
-H -0.8348889 -1.8642659 0.7894525
-H -3.0715286 1.2210942 -0.8358731
-C -1.3226866 1.3087439 0.7648847
-H -1.5051328 2.3854744 0.8768911
-C -1.8772343 -0.6284002 -0.4782328
-H -1.5383352 -0.5765934 -1.7106627
-H -2.5620985 -1.6057004 -0.4843154
-22
--388.078578641     xinge                    runpoint      106     runisomer      10     269.021
-C 1.8632886 -0.8048224 0.6167418
-H 1.6316932 -1.3188504 1.5254526
-H 3.0277156 -1.2084537 0.3641818
-C 1.2029215 -0.1209239 -1.4812091
-H 1.0320163 -0.2810746 -2.5633160
-C 0.8519651 -1.2602926 -0.4519408
-H 1.0659445 -2.2972713 -1.0824171
-C 1.0412005 1.0324702 -0.8489821
-H 0.8428576 2.0104025 -1.2481511
-C 1.2925160 0.6618108 0.6996777
-H 1.7428658 1.5503344 1.1053650
-C -0.1684935 0.3000687 1.1489776
-C -0.5776614 -0.9908287 0.2234821
-C -2.2510363 0.8052948 -0.1218193
-H -0.3769627 -0.0242948 2.4452529
-H -0.7912496 -1.8328098 0.7715671
-H -3.0562990 1.2328172 -0.8066582
-C -1.3270910 1.3026783 0.7640489
-H -1.4674233 2.3106611 0.8916046
-C -1.8891050 -0.6269215 -0.4798955
-H -1.5627530 -0.5392310 -1.7212187
-H -2.5512629 -1.5437280 -0.5057566
-22
--388.079746489     xinge                    runpoint      107     runisomer      10     271.864
-C 1.8678239 -0.8039948 0.6298402
-H 1.6732854 -1.3057529 1.5119325
-H 3.0059470 -1.1626663 0.3633980
-C 1.2013499 -0.1245585 -1.4844232
-H 1.0607311 -0.2607316 -2.5725747
-C 0.8567611 -1.2584995 -0.4455111
-H 1.0663223 -2.2934607 -1.0908147
-C 1.0457403 1.0231186 -0.8504252
-H 0.8226536 1.9809999 -1.2949544
-C 1.2791770 0.6614826 0.6879340
-H 1.7388095 1.5501364 1.1878386
-C -0.1538965 0.2992435 1.1558876
-C -0.5897479 -0.9774438 0.2169318
-C -2.2500488 0.7978831 -0.1242820
-H -0.3321970 -0.0119846 2.4552066
-H -0.7493491 -1.8207073 0.7724768
-H -3.0312465 1.2460690 -0.7611300
-C -1.3322241 1.2944171 0.7614369
-H -1.4233401 2.2613783 0.9187524
-C -1.8995183 -0.6259176 -0.4855517
-H -1.5973666 -0.5044986 -1.7045214
-H -2.5413904 -1.4678136 -0.5234123
-22
--388.087825174     xinge                    runpoint      108     runisomer      10     294.411
-C 1.8738847 -0.8034460 0.6413861
-H 1.7110614 -1.3016948 1.5212149
-H 2.9596361 -1.0998968 0.3652274
-C 1.1977680 -0.1291448 -1.4886144
-H 1.0907172 -0.2402862 -2.5771104
-C 0.8626252 -1.2576070 -0.4421225
-H 1.0589062 -2.2698457 -1.0760408
-C 1.0516628 1.0135668 -0.8506775
-H 0.8059248 1.9553669 -1.3391329
-C 1.2652373 0.6620907 0.6754829
-H 1.7345113 1.5390806 1.2720066
-C -0.1423545 0.2980479 1.1647379
-C -0.5997923 -0.9624385 0.2104837
-C -2.2481054 0.7892471 -0.1261277
-H -0.2781235 0.0096013 2.4295194
-H -0.7118792 -1.8299581 0.7928105
-H -3.0034631 1.2634103 -0.7059546
-C -1.3375383 1.2822348 0.7570635
-H -1.3762656 2.2588321 0.9611411
-C -1.9074857 -0.6238694 -0.4950205
-H -1.6398142 -0.4739815 -1.6631255
-H -2.5451868 -1.3966499 -0.5367795
-22
--388.109504157     xinge                    runpoint      109     runisomer      10     349.437
-C 1.8806709 -0.8025499 0.6508874
-H 1.7432513 -1.3084447 1.5567511
-H 2.8988236 -1.0242276 0.3673473
-C 1.1924826 -0.1347413 -1.4935041
-H 1.1205657 -0.2212229 -2.5782865
-C 0.8693425 -1.2574747 -0.4417082
-H 1.0445226 -2.2300860 -1.0396199
-C 1.0588392 1.0043630 -0.8499928
-H 0.7938082 1.9319654 -1.3778223
-C 1.2513717 0.6640947 0.6632828
-H 1.7260980 1.5119850 1.3486874
-C -0.1342862 0.2964952 1.1750561
-C -0.6075192 -0.9470639 0.2048789
-C -2.2446747 0.7794840 -0.1266052
-H -0.2167952 0.0392006 2.3697135
-H -0.6796510 -1.8508720 0.8249864
-H -2.9824616 1.2889535 -0.6495239
-C -1.3426706 1.2669664 0.7514545
-H -1.3270971 2.2942500 1.0164321
-C -1.9118936 -0.6191681 -0.5077772
-H -1.6866091 -0.4488348 -1.6037501
-H -2.5780726 -1.3510505 -0.5456027
-22
--388.134956496     xinge                    runpoint      110     runisomer      10     411.693
-C 1.8863635 -0.8010359 0.6590749
-H 1.7706851 -1.3213545 1.6096372
-H 2.8432844 -0.9417049 0.3648140
-C 1.1858128 -0.1413231 -1.4987144
-H 1.1488899 -0.2049686 -2.5785280
-C 0.8765986 -1.2575994 -0.4438115
-H 1.0249932 -2.1828145 -0.9865658
-C 1.0671262 0.9959976 -0.8487035
-H 0.7875001 1.9092877 -1.4082158
-C 1.2380452 0.6675602 0.6521673
-H 1.7117607 1.4680232 1.4106167
-C -0.1298905 0.2946883 1.1859545
-C -0.6126708 -0.9328239 0.2010194
-C -2.2394932 0.7688057 -0.1251967
-H -0.1512465 0.0743084 2.2826305
-H -0.6536727 -1.8705813 0.8588260
-H -2.9758993 1.3260356 -0.5983882
-C -1.3470904 1.2511327 0.7457504
-H -1.2780364 2.3394277 1.0763393
-C -1.9127347 -0.6116428 -0.5227580
-H -1.7326961 -0.4291023 -1.5405668
-H -2.6441005 -1.3367291 -0.5489335
-22
--388.139081297     xinge                    runpoint      111     runisomer      10     419.494
-C 1.8884819 -0.7988711 0.6673462
-H 1.7952862 -1.3333232 1.6653849
-H 2.8199996 -0.8580751 0.3503027
-C 1.1780568 -0.1488022 -1.5038442
-H 1.1745165 -0.1927233 -2.5803776
-C 0.8839770 -1.2568345 -0.4474895
-H 1.0033810 -2.1445250 -0.9268116
-C 1.0763991 0.9887952 -0.8471529
-H 0.7879264 1.8868225 -1.4282781
-C 1.2255091 0.6722634 0.6427766
-H 1.6914432 1.4097309 1.4529887
-C -0.1291708 0.2929620 1.1954995
-C -0.6150053 -0.9208651 0.1995615
-C -2.2329939 0.7578434 -0.1219119
-H -0.0853184 0.1097657 2.1878016
-H -0.6353838 -1.8797922 0.8863239
-H -2.9841430 1.3730956 -0.5538603
-C -1.3500470 1.2367963 0.7412327
-H -1.2331568 2.3719017 1.1321195
-C -1.9117172 -0.6030039 -0.5380129
-H -1.7716370 -0.4127276 -1.4985890
-H -2.7285053 -1.3398343 -0.5455691
-22
--388.109578904     xinge                    runpoint      112     runisomer      10     347.379
-C 1.8858072 -0.7962759 0.6766239
-H 1.8187222 -1.3387437 1.7114755
-H 2.8418651 -0.7749358 0.3204052
-C 1.1694765 -0.1570523 -1.5085690
-H 1.1965584 -0.1853683 -2.5854032
-C 0.8910363 -1.2534511 -0.4514651
-H 0.9832933 -2.1386085 -0.8736732
-C 1.0865679 0.9828624 -0.8456268
-H 0.7955238 1.8654565 -1.4372145
-C 1.2138339 0.6777877 0.6355105
-H 1.6666052 1.3422063 1.4737359
-C -0.1321676 0.2919627 1.2000302
-C -0.6143882 -0.9118601 0.2008276
-C -2.2262409 0.7476593 -0.1171705
-H -0.0212057 0.1369112 2.1255214
-H -0.6260572 -1.8738999 0.9026673
-H -3.0003345 1.4227662 -0.5131739
-C -1.3507933 1.2250643 0.7390133
-H -1.1964490 2.3804828 1.1776607
-C -1.9108751 -0.5952944 -0.5511569
-H -1.7982796 -0.3963743 -1.5058774
-H -2.8112549 -1.3438410 -0.5357202
-22
--388.079656730     xinge                    runpoint      113     runisomer      10     276.754
-C 1.8797972 -0.7934053 0.6866069
-H 1.8417561 -1.3345241 1.7400038
-H 2.8915437 -0.6925957 0.2822870
-C 1.1602983 -0.1659156 -1.5127119
-H 1.2143316 -0.1834812 -2.5934695
-C 0.8975178 -1.2464879 -0.4549466
-H 0.9664428 -2.1794102 -0.8345425
-C 1.0975843 0.9780934 -0.8443187
-H 0.8101535 1.8474667 -1.4356697
-C 1.2029497 0.6835771 0.6304371
-H 1.6402442 1.2727972 1.4741295
-C -0.1392550 0.2922221 1.1960078
-C -0.6108533 -0.9060923 0.2048391
-C -2.2203676 0.7393786 -0.1114507
-H 0.0436314 0.1484658 2.1356762
-H -0.6264045 -1.8520369 0.9057841
-H -3.0158503 1.4658065 -0.4733206
-C -1.3487488 1.2164133 0.7399229
-H -1.1709276 2.3614187 1.2094373
-C -1.9113238 -0.5896037 -0.5616030
-H -1.8125686 -0.3804185 -1.5666644
-H -2.8780051 -1.3390451 -0.5208937
-22
--388.087992570     xinge                    runpoint      114     runisomer      10     291.55
-C 1.8727706 -0.7899917 0.6963419
-H 1.8643008 -1.3197708 1.7474179
-H 2.9425947 -0.6145014 0.2472318
-C 1.1507276 -0.1751786 -1.5162578
-H 1.2272371 -0.1874042 -2.6028416
-C 0.9034109 -1.2373357 -0.4581795
-H 0.9518900 -2.2539016 -0.8044353
-C 1.1094313 0.9742061 -0.8433231
-H 0.8311490 1.8361522 -1.4256031
-C 1.1926711 0.6889386 0.6272085
-H 1.6171010 1.2109419 1.4596862
-C -0.1503367 0.2934198 1.1846983
-C -0.6046117 -0.9035096 0.2113233
-C -2.2161446 0.7338624 -0.1050816
-H 0.1073183 0.1470971 2.2032613
-H -0.6364695 -1.8165444 0.8961499
-H -3.0244919 1.4949457 -0.4329797
-C -1.3436225 1.2109406 0.7444364
-H -1.1585577 2.3153318 1.2259332
-C -1.9133307 -0.5860021 -0.5711144
-H -1.8181164 -0.3701983 -1.6555394
-H -2.9207441 -1.3216376 -0.5030005
-22
--388.101417339     xinge                    runpoint      115     runisomer      10     323.237
-C 1.8663123 -0.7855380 0.7048817
-H 1.8857661 -1.2955175 1.7341005
-H 2.9777638 -0.5453205 0.2231808
-C 1.1409665 -0.1845541 -1.5193067
-H 1.2347203 -0.1972858 -2.6110036
-C 0.9087176 -1.2285940 -0.4616192
-H 0.9387030 -2.3349489 -0.7753115
-C 1.1220914 0.9708183 -0.8426648
-H 0.8575736 1.8349903 -1.4097503
-C 1.1826783 0.6930745 0.6250996
-H 1.6034849 1.1672654 1.4403363
-C -0.1644271 0.2948832 1.1699433
-C -0.5960307 -0.9036890 0.2196695
-C -2.2138480 0.7316052 -0.0982122
-H 0.1595604 0.1396361 2.2842161
-H -0.6557103 -1.7734822 0.8772945
-H -3.0234779 1.5062201 -0.3924379
-C -1.3354855 1.2083809 0.7525938
-H -1.1601776 2.2467595 1.2277337
-C -1.9168194 -0.5842000 -0.5815885
-H -1.8183410 -0.3703617 -1.7441556
-H -2.9357094 -1.2912362 -0.4839803
-22
--388.094280338     xinge                    runpoint      116     runisomer      10     307.997
-C 1.8612133 -0.7794912 0.7113184
-H 1.9054073 -1.2648033 1.7046926
-H 2.9892470 -0.4888006 0.2139938
-C 1.1312016 -0.1937041 -1.5219975
-H 1.2363510 -0.2130649 -2.6157124
-C 0.9133521 -1.2223323 -0.4652814
-H 0.9270625 -2.4013589 -0.7434539
-C 1.1354985 0.9675697 -0.8423714
-H 0.8886662 1.8462746 -1.3906525
-C 1.1726252 0.6952727 0.6233151
-H 1.6053787 1.1507546 1.4270889
-C -0.1804609 0.2961619 1.1542733
-C -0.5855600 -0.9057548 0.2288872
-C -2.2132819 0.7327487 -0.0908248
-H 0.1919904 0.1303453 2.3506311
-H -0.6833684 -1.7335694 0.8565948
-H -3.0132036 1.4990602 -0.3530630
-C -1.3248163 1.2078904 0.7639106
-H -1.1750530 2.1664596 1.2187859
-C -1.9215502 -0.5838532 -0.5939710
-H -1.8155202 -0.3825121 -1.8146687
-H -2.9223039 -1.2497052 -0.4656828
-22
--388.080330293     xinge                    runpoint      117     runisomer      10     273.02
-C 1.8577859 -0.7712474 0.7146161
-H 1.9226704 -1.2328971 1.6687608
-H 2.9747805 -0.4474178 0.2208544
-C 1.1216042 -0.2022816 -1.5244355
-H 1.2319271 -0.2344449 -2.6158068
-C 0.9171790 -1.2197454 -0.4688184
-H 0.9176825 -2.4416658 -0.7087895
-C 1.1495082 0.9642651 -0.8425484
-H 0.9242269 1.8696935 -1.3696834
-C 1.1624585 0.6952563 0.6216102
-H 1.6244804 1.1645678 1.4244464
-C -0.1975421 0.2970036 1.1388897
-C -0.5736378 -0.9085085 0.2377102
-C -2.2138359 0.7370705 -0.0827790
-H 0.2009986 0.1212128 2.3909617
-H -0.7191174 -1.7107552 0.8442696
-H -2.9972147 1.4764039 -0.3169659
-C -1.3125083 1.2076826 0.7772159
-H -1.2002464 2.0958885 1.2088696
-C -1.9270651 -0.5844899 -0.6084562
-H -1.8112004 -0.4061608 -1.8580899
-H -2.8835604 -1.2012435 -0.4496230
-22
--388.070742999     xinge                    runpoint      118     runisomer      10     249.206
-C 1.8560387 -0.7601745 0.7136421
-H 1.9374384 -1.2067604 1.6398437
-H 2.9354682 -0.4225252 0.2431042
-C 1.1123130 -0.2099739 -1.5266397
-H 1.2215460 -0.2609004 -2.6116010
-C 0.9200578 -1.2213928 -0.4717402
-H 0.9113457 -2.4510909 -0.6728924
-C 1.1638964 0.9609384 -0.8433981
-H 0.9646239 1.9018210 -1.3467875
-C 1.1526310 0.6933443 0.6205708
-H 1.6558163 1.2043194 1.4265742
-C -0.2148339 0.2972409 1.1244475
-C -0.5606828 -0.9110776 0.2451056
-C -2.2145535 0.7439462 -0.0738798
-H 0.1859410 0.1131983 2.4012568
-H -0.7628472 -1.7146577 0.8477099
-H -2.9824903 1.4449794 -0.2867859
-C -1.2997130 1.2051502 0.7907348
-H -1.2315499 2.0662819 1.2136280
-C -1.9324928 -0.5853666 -0.6248947
-H -1.8065657 -0.4398032 -1.8707023
-H -2.8281118 -1.1534265 -0.4362976
-22
--388.075985767     xinge                    runpoint      119     runisomer      10     264.268
-C 1.8557012 -0.7458705 0.7076782
-H 1.9497728 -1.1923005 1.6297075
-H 2.8759080 -0.4141134 0.2780977
-C 1.1034386 -0.2165384 -1.5285235
-H 1.2056114 -0.2917086 -2.6048073
-C 0.9218648 -1.2273698 -0.4735651
-H 0.9087583 -2.4292457 -0.6379678
-C 1.1784091 0.9578036 -0.8451390
-H 1.0103600 1.9370557 -1.3211632
-C 1.1438870 0.6902276 0.6210757
-H 1.6904316 1.2610534 1.4230746
-C -0.2314713 0.2967162 1.1114864
-C -0.5472704 -0.9136715 0.2508406
-C -2.2142957 0.7523875 -0.0639960
-H 0.1476191 0.1068661 2.3804465
-H -0.8124140 -1.7418676 0.8649357
-H -2.9788274 1.4145363 -0.2652389
-C -1.2874349 1.1989775 0.8031761
-H -1.2672833 2.0944957 1.2427700
-C -1.9363408 -0.5853730 -0.6430690
-H -1.8025428 -0.4813861 -1.8523629
-H -2.7724926 -1.1183486 -0.4239111
-22
--388.101602612     xinge                    runpoint      120     runisomer      10     327.523
-C 1.8560787 -0.7286002 0.6972391
-H 1.9589981 -1.1903879 1.6399136
-H 2.8068402 -0.4197753 0.3200916
-C 1.0950604 -0.2218310 -1.5299202
-H 1.1847570 -0.3259981 -2.5979839
-C 0.9225141 -1.2372791 -0.4738865
-H 0.9104952 -2.3801353 -0.6065724
-C 1.1928085 0.9551266 -0.8479005
-H 1.0615764 1.9693727 -1.2922382
-C 1.1369214 0.6866585 0.6236701
-H 1.7196783 1.3252412 1.4059670
-C -0.2465354 0.2952187 1.1005599
-C -0.5342171 -0.9173251 0.2552880
-C -2.2121328 0.7613801 -0.0531892
-H 0.0877796 0.1025739 2.3289429
-H -0.8625396 -1.7790953 0.8869689
-H -2.9949682 1.3939500 -0.2540071
-C -1.2765452 1.1911882 0.8147936
-H -1.3076795 2.1596095 1.2879260
-C -1.9367755 -0.5832617 -0.6626999
-H -1.7996053 -0.5283595 -1.8070227
-H -2.7378373 -1.1103458 -0.4077643
-22
--388.127828792     xinge                    runpoint      121     runisomer      10     393.191
-C 1.8556516 -0.7094932 0.6842555
-H 1.9634230 -1.1964060 1.6610332
-H 2.7499352 -0.4330517 0.3587818
-C 1.0872279 -0.2258199 -1.5306526
-H 1.1597222 -0.3627557 -2.5935311
-C 0.9219790 -1.2499938 -0.4723743
-H 0.9169503 -2.3147978 -0.5816519
-C 1.2068974 0.9530965 -0.8516667
-H 1.1178158 1.9938606 -1.2603091
-C 1.1322157 0.6832957 0.6283873
-H 1.7373552 1.3888415 1.3718278
-C -0.2591404 0.2924853 1.0921410
-C -0.5223793 -0.9230419 0.2588261
-C -2.2079043 0.7704150 -0.0418109
-H 0.0093995 0.1002582 2.2494429
-H -0.9070193 -1.8131241 0.9050567
-H -3.0319348 1.3854487 -0.2522920
-C -1.2681277 1.1849345 0.8263466
-H -1.3503896 2.2285743 1.3347903
-C -1.9330003 -0.5785203 -0.6828516
-H -1.7972321 -0.5776689 -1.7457403
-H -2.7340632 -1.1358708 -0.3841734
-22
--388.135023161     xinge                    runpoint      122     runisomer      10     410.412
-C 1.8520532 -0.6901687 0.6712249
-H 1.9613062 -1.2039856 1.6806347
-H 2.7367171 -0.4442808 0.3811198
-C 1.0799708 -0.2285809 -1.5306366
-H 1.1312400 -0.4007741 -2.5925579
-C 0.9202941 -1.2632798 -0.4687361
-H 0.9283912 -2.2558404 -0.5666791
-C 1.2205139 0.9517508 -0.8562767
-H 1.1780771 2.0076377 -1.2266848
-C 1.1300375 0.6806744 0.6348607
-H 1.7399608 1.4457579 1.3210378
-C -0.2686398 0.2883108 1.0862349
-C -0.5124525 -0.9313946 0.2615870
-C -2.2023700 0.7795910 -0.0304940
-H -0.0823956 0.0987180 2.1504753
-H -0.9408448 -1.8354652 0.9138563
-H -3.0809888 1.3838597 -0.2566724
-C -1.2632830 1.1824156 0.8381583
-H -1.3915030 2.2797112 1.3743409
-C -1.9261886 -0.5719269 -0.7010402
-H -1.7931910 -0.6265212 -1.6912904
-H -2.7495620 -1.1859033 -0.3562528
-22
--388.118358147     xinge                    runpoint      123     runisomer      10     370.681
-C 1.8441983 -0.6717473 0.6597883
-H 1.9516170 -1.2081393 1.6896057
-H 2.7827937 -0.4492338 0.3815898
-C 1.0732916 -0.2302784 -1.5299402
-H 1.1000372 -0.4385567 -2.5942656
-C 0.9174891 -1.2739801 -0.4627327
-H 0.9454037 -2.2357093 -0.5652819
-C 1.2335191 0.9509420 -0.8614719
-H 1.2410288 2.0102332 -1.1935304
-C 1.1304412 0.6791994 0.6425033
-H 1.7264372 1.4919092 1.2567094
-C -0.2748588 0.2827915 1.0816333
-C -0.5049241 -0.9425369 0.2635056
-C -2.1967113 0.7891663 -0.0199948
-H -0.1795660 0.0941374 2.0539064
-H -0.9607811 -1.8421577 0.9111301
-H -3.1294527 1.3819085 -0.2627947
-C -1.2627902 1.1847536 0.8501746
-H -1.4275928 2.3027843 1.4027076
-C -1.9182314 -0.5646444 -0.7137239
-H -1.7839282 -0.6744262 -1.6750218
-H -2.7657335 -1.2445465 -0.3312774
-22
--388.101545207     xinge                    runpoint      124     runisomer      10     329.857
-C 1.8342293 -0.6544054 0.6501609
-H 1.9340536 -1.2059799 1.6833337
-H 2.8653148 -0.4536017 0.3675989
-C 1.0671651 -0.2311172 -1.5287740
-H 1.0669261 -0.4743301 -2.5962842
-C 0.9135398 -1.2801874 -0.4543450
-H 0.9690700 -2.2719204 -0.5791195
-C 1.2457687 0.9503471 -0.8669585
-H 1.3053087 2.0035758 -1.1635549
-C 1.1332372 0.6791217 0.6506510
-H 1.6980894 1.5255469 1.1840785
-C -0.2780125 0.2765636 1.0753661
-C -0.5000726 -0.9562810 0.2644072
-C -2.1920002 0.7992225 -0.0110090
-H -0.2734111 0.0785246 2.0003424
-H -0.9653793 -1.8327295 0.8969566
-H -3.1668232 1.3744591 -0.2670385
-C -1.2669526 1.1923058 0.8622102
-H -1.4562095 2.2942212 1.4188266
-C -1.9103084 -0.5574711 -0.7190141
-H -1.7681528 -0.7225305 -1.7108165
-H -2.7702145 -1.2988559 -0.3150801
-22
--388.105474734     xinge                    runpoint      125     runisomer      10     339.829
-C 1.8251768 -0.6382029 0.6420892
-H 1.9091218 -1.1963857 1.6608464
-H 2.9506584 -0.4632949 0.3487625
-C 1.0615357 -0.2313028 -1.5274115
-H 1.0328750 -0.5062127 -2.5957405
-C 0.9085297 -1.2832192 -0.4440041
-H 0.9990787 -2.3443150 -0.6051688
-C 1.2571141 0.9495183 -0.8724769
-H 1.3698174 1.9914833 -1.1395983
-C 1.1379636 0.6804658 0.6586189
-H 1.6586791 1.5480235 1.1102079
-C -0.2781735 0.2704117 1.0651277
-C -0.4979584 -0.9721157 0.2640144
-C -2.1889982 0.8096325 -0.0040615
-H -0.3613258 0.0448943 2.0203895
-H -0.9552078 -1.8099945 0.8735575
-H -3.1869207 1.3593272 -0.2671219
-C -1.2755972 1.2048439 0.8740512
-H -1.4758520 2.2547855 1.4233600
-C -1.9026148 -0.5512023 -0.7183113
-H -1.7494440 -0.7680433 -1.7775731
-H -2.7576327 -1.3406555 -0.3105949
-22
--388.123822481     xinge                    runpoint      126     runisomer      10     382.138
-C 1.8190188 -0.6234369 0.6353760
-H 1.8781933 -1.1798732 1.6244134
-H 3.0170872 -0.4800574 0.3308372
-C 1.0563254 -0.2310407 -1.5260802
-H 0.9989626 -0.5324942 -2.5904108
-C 0.9027395 -1.2855175 -0.4324599
-H 1.0328399 -2.4197449 -0.6373570
-C 1.2674151 0.9479942 -0.8778492
-H 1.4338607 1.9783932 -1.1241282
-C 1.1439325 0.6829428 0.6656723
-H 1.6142545 1.5646353 1.0434635
-C -0.2756309 0.2643211 1.0530426
-C -0.4983533 -0.9891501 0.2618820
-C -2.1881194 0.8201166 0.0005132
-H -0.4425060 -0.0016383 2.0904382
-H -0.9335490 -1.7809317 0.8458923
-H -3.1878389 1.3367321 -0.2621176
-C -1.2881252 1.2214999 0.8854317
-H -1.4862380 2.1902358 1.4191814
-C -1.8949080 -0.5466769 -0.7140362
-H -1.7324985 -0.8049135 -1.8452757
-H -2.7268892 -1.3652826 -0.3186248
-22
--388.124313076     xinge                    runpoint      127     runisomer      10     382.993
-C 1.8167117 -0.6104399 0.6297653
-H 1.8433510 -1.1589007 1.5799253
-H 3.0541777 -0.5031852 0.3166148
-C 1.0514388 -0.2305447 -1.5248843
-H 0.9662620 -0.5519041 -2.5794905
-C 0.8965154 -1.2886137 -0.4204948
-H 1.0671484 -2.4758678 -0.6699095
-C 1.2765703 0.9454676 -0.8830033
-H 1.4969705 1.9675069 -1.1187521
-C 1.1503416 0.6859844 0.6710997
-H 1.5719126 1.5839663 0.9920299
-C -0.2713862 0.2579686 1.0424815
-C -0.5006902 -1.0060196 0.2573469
-C -2.1893879 0.8302848 0.0025835
-H -0.5113351 -0.0503442 2.1701061
-H -0.9070723 -1.7577061 0.8225915
-H -3.1718411 1.3088864 -0.2524450
-C -1.3035496 1.2404576 0.8958261
-H -1.4892281 2.1149556 1.4136818
-C -1.8868951 -0.5444534 -0.7078803
-H -1.7200981 -0.8282652 -1.8946781
-H -2.6795866 -1.3707404 -0.3384885
-22
--388.099160635     xinge                    runpoint      128     runisomer      10     320.431
-C 1.8186208 -0.5993861 0.6247704
-H 1.8069899 -1.1381767 1.5371683
-H 3.0578592 -0.5311639 0.3074469
-C 1.0467843 -0.2300274 -1.5237824
-H 0.9356969 -0.5638270 -2.5639302
-C 0.8901792 -1.2930580 -0.4088131
-H 1.0992762 -2.5020521 -0.6985200
-C 1.2845535 0.9419269 -0.8879575
-H 1.5584239 1.9592808 -1.1239205
-C 1.1565114 0.6890766 0.6744015
-H 1.5370642 1.6136399 0.9614958
-C -0.2665562 0.2513728 1.0352086
-C -0.5041963 -1.0210941 0.2496586
-C -2.1923614 0.8396445 0.0022450
-H -0.5625840 -0.0939608 2.2363084
-H -0.8844263 -1.7553152 0.8146548
-H -3.1459171 1.2799566 -0.2399859
-C -1.3205557 1.2586740 0.9040729
-H -1.4900305 2.0561762 1.4222557
-C -1.8782428 -0.5446663 -0.7008173
-H -1.7131282 -0.8354923 -1.9168820
-H -2.6199464 -1.3579145 -0.3680626
-22
--388.068706264     xinge                    runpoint      129     runisomer      10     246.095
-C 1.8247731 -0.5902794 0.6197450
-H 1.7711463 -1.1238138 1.5080673
-H 3.0277610 -0.5622769 0.3039080
-C 1.0422803 -0.2296797 -1.5225961
-H 0.9079115 -0.5683987 -2.5463679
-C 0.8840285 -1.2988431 -0.3980373
-H 1.1271043 -2.4946664 -0.7201987
-C 1.2914447 0.9376636 -0.8927755
-H 1.6168359 1.9514072 -1.1389929
-C 1.1621041 0.6922560 0.6754046
-H 1.5110819 1.6543054 0.9532364
-C -0.2620119 0.2447802 1.0317646
-C -0.5083852 -1.0333331 0.2385588
-C -2.1961132 0.8476061 -0.0001937
-H -0.5935987 -0.1288462 2.2796915
-H -0.8707108 -1.7818854 0.8283723
-H -3.1221443 1.2559017 -0.2280898
-C -1.3377945 1.2728357 0.9086358
-H -1.4952574 2.0443361 1.4645272
-C -1.8684314 -0.5469438 -0.6935101
-H -1.7112710 -0.8256348 -1.9090597
-H -2.5558676 -1.3320348 -0.4033282
-22
--388.063789242     xinge                    runpoint      130     runisomer      10     232.569
-C 1.8348562 -0.5831745 0.6143245
-H 1.7371326 -1.1202022 1.5012402
-H 2.9672861 -0.5947329 0.3057206
-C 1.0378692 -0.2296621 -1.5210581
-H 0.8832000 -0.5664279 -2.5306080
-C 0.8783360 -1.3056598 -0.3887037
-H 1.1490616 -2.4543326 -0.7330375
-C 1.2974206 0.9331524 -0.8975098
-H 1.6702042 1.9402657 -1.1625747
-C 1.1670950 0.6961633 0.6741999
-H 1.4920133 1.6986283 0.9650332
-C -0.2583492 0.2384432 1.0321854
-C -0.5134060 -1.0430342 0.2248342
-C -2.1995337 0.8535614 -0.0043458
-H -0.6033659 -0.1531402 2.2968337
-H -0.8634617 -1.8303337 0.8583975
-H -3.1148867 1.2429619 -0.2207129
-C -1.3545279 1.2823202 0.9095104
-H -1.5056013 2.0796732 1.5420385
-C -1.8566038 -0.5502711 -0.6865506
-H -1.7133875 -0.7988135 -1.8722223
-H -2.5003360 -1.3047734 -0.4379320
-22
--388.082118994     xinge                    runpoint      131     runisomer      10     275.742
-C 1.8478748 -0.5784180 0.6089539
-H 1.7062905 -1.1265444 1.5162738
-H 2.8866152 -0.6268366 0.3108846
-C 1.0335123 -0.2301003 -1.5188957
-H 0.8615785 -0.5590799 -2.5205687
-C 0.8733125 -1.3129353 -0.3812076
-H 1.1643249 -2.3857160 -0.7363784
-C 1.3027013 0.9288826 -0.9021724
-H 1.7163750 1.9226958 -1.1929079
-C 1.1715742 0.7015881 0.6709992
-H 1.4771654 1.7363068 0.9928619
-C -0.2559492 0.2325347 1.0363437
-C -0.5196572 -1.0512572 0.2099029
-C -2.2020498 0.8571580 -0.0099654
-H -0.5916111 -0.1657006 2.2864342
-H -0.8570019 -1.8851230 0.8923131
-H -3.1324890 1.2441371 -0.2202877
-C -1.3705588 1.2891794 0.9087063
-H -1.5163654 2.1328036 1.6328073
-C -1.8417070 -0.5531163 -0.6803560
-H -1.7175737 -0.7561201 -1.8113117
-H -2.4697851 -1.2929095 -0.4643774
-22
--388.097237189     xinge                    runpoint      132     runisomer      10     313.993
-C 1.8615418 -0.5764830 0.6049359
-H 1.6809484 -1.1375174 1.5447518
-H 2.8086960 -0.6578230 0.3138117
-C 1.0291752 -0.2311088 -1.5159441
-H 0.8430280 -0.5473991 -2.5188499
-C 0.8690212 -1.3196622 -0.3756837
-H 1.1736246 -2.2996232 -0.7317322
-C 1.3074955 0.9252438 -0.9067275
-H 1.7535961 1.8971489 -1.2282229
-C 1.1756356 0.7090341 0.6660474
-H 1.4647157 1.7588857 1.0322137
-C -0.2550317 0.2271588 1.0440461
-C -0.5273166 -1.0589101 0.1950887
-C -2.2041549 0.8585434 -0.0170288
-H -0.5585169 -0.1658116 2.2482498
-H -0.8476069 -1.9328776 0.9190363
-H -3.1702436 1.2566471 -0.2262050
-C -1.3856738 1.2952409 0.9082372
-H -1.5243503 2.1784796 1.7146536
-C -1.8233356 -0.5543911 -0.6746135
-H -1.7210518 -0.6999140 -1.7374606
-H -2.4743049 -1.3068156 -0.4783778
-22
--388.098116911     xinge                    runpoint      133     runisomer      10     315.788
-C 1.8721949 -0.5775175 0.6040149
-H 1.6640829 -1.1471215 1.5763961
-H 2.7706468 -0.6894966 0.3042034
-C 1.0248126 -0.2328020 -1.5122293
-H 0.8277690 -0.5319465 -2.5255595
-C 0.8652087 -1.3240928 -0.3718469
-H 1.1809534 -2.2166126 -0.7245715
-C 1.3119571 0.9224540 -0.9111043
-H 1.7809224 1.8641231 -1.2670254
-C 1.1793647 0.7185824 0.6595909
-H 1.4539771 1.7615150 1.0787530
-C -0.2556501 0.2223956 1.0549389
-C -0.5362568 -1.0664776 0.1813681
-C -2.2069652 0.8582220 -0.0255575
-H -0.5050291 -0.1534830 2.1839524
-H -0.8343006 -1.9656116 0.9317741
-H -3.2146389 1.2740520 -0.2360520
-C -1.3996135 1.3013169 0.9092647
-H -1.5288561 2.2042933 1.7746486
-C -1.8025847 -0.5544175 -0.6677462
-H -1.7203009 -0.6340628 -1.6714085
-H -2.5077067 -1.3388135 -0.4820116
-22
--388.087139350     xinge                    runpoint      134     runisomer      10     291.911
-C 1.8772327 -0.5813049 0.6074127
-H 1.6581834 -1.1512161 1.6033484
-H 2.7967830 -0.7248771 0.2745391
-C 1.0203650 -0.2352687 -1.5079702
-H 0.8163709 -0.5128505 -2.5381874
-C 0.8612208 -1.3238122 -0.3689659
-H 1.1945487 -2.1660160 -0.7249072
-C 1.3161526 0.9205461 -0.9152036
-H 1.7984384 1.8261028 -1.3083149
-C 1.1828209 0.7299556 0.6518631
-H 1.4451715 1.7429670 1.1286837
-C -0.2576377 0.2184270 1.0681954
-C -0.5461317 -1.0741214 0.1694274
-C -2.2113979 0.8567588 -0.0353754
-H -0.4337725 -0.1306428 2.1006181
-H -0.8178911 -1.9796708 0.9274259
-H -3.2524153 1.2900542 -0.2476794
-C -1.4122258 1.3075653 0.9122682
-H -1.5303618 2.2058395 1.8067171
-C -1.7814114 -0.5543048 -0.6574152
-H -1.7121464 -0.5625832 -1.6406519
-H -2.5540850 -1.3718633 -0.4806760
-22
--388.090039793     xinge                    runpoint      135     runisomer      10     298.794
-C 1.8779709 -0.5878315 0.6147627
-H 1.6644896 -1.1478689 1.6211550
-H 2.8662260 -0.7618123 0.2321329
-C 1.0157756 -0.2385255 -1.5034862
-H 0.8095796 -0.4901960 -2.5526169
-C 0.8565200 -1.3173382 -0.3664942
-H 1.2209624 -2.1670882 -0.7402363
-C 1.3200527 0.9193910 -0.9189229
-H 1.8072489 1.7870942 -1.3517017
-C 1.1860177 0.7426168 0.6430581
-H 1.4392065 1.7053450 1.1791135
-C -0.2605613 0.2157996 1.0818150
-C -0.5564719 -1.0817861 0.1597703
-C -2.2178119 0.8546309 -0.0460195
-H -0.3501564 -0.1038859 2.0187060
-H -0.8001825 -1.9745490 0.9056792
-H -3.2748864 1.3002742 -0.2600085
-C -1.4235160 1.3137810 0.9172965
-H -1.5297458 2.1828672 1.8087474
-C -1.7615213 -0.5550280 -0.6426708
-H -1.6957119 -0.4873766 -1.6578698
-H -2.5991007 -1.3926095 -0.4792814
-22
--388.104170023     xinge                    runpoint      136     runisomer      10     330.889
-C 1.8771271 -0.5971814 0.6248380
-H 1.6829665 -1.1369881 1.6283922
-H 2.9425511 -0.7946754 0.1908961
-C 1.0110317 -0.2424768 -1.4990777
-H 0.8080016 -0.4644268 -2.5646035
-C 0.8515688 -1.3059075 -0.3649277
-H 1.2551172 -2.2080148 -0.7655547
-C 1.3235645 0.9187679 -0.9221702
-H 1.8091139 1.7516768 -1.3972684
-C 1.1889470 0.7558052 0.6332929
-H 1.4374806 1.6537701 1.2284757
-C -0.2639130 0.2156856 1.0919825
-C -0.5667215 -1.0892230 0.1527592
-C -2.2260334 0.8522002 -0.0568064
-H -0.2605930 -0.0871833 1.9797065
-H -0.7836448 -1.9527954 0.8688552
-H -3.2781345 1.3023741 -0.2729255
-C -1.4336036 1.3194786 0.9240908
-H -1.5280784 2.1381333 1.7817300
-C -1.7440667 -0.5569397 -0.6253984
-H -1.6726453 -0.4109942 -1.7047347
-H -2.6333824 -1.3941943 -0.4810294
-22
--388.108165888     xinge                    runpoint      137     runisomer      10     345.855
-C 1.8763851 -0.6091048 0.6364628
-H 1.7124677 -1.1201424 1.6265113
-H 3.0024695 -0.8195614 0.1604069
-C 1.0061898 -0.2469177 -1.4949436
-H 0.8118316 -0.4365436 -2.5709748
-C 0.8473985 -1.2920674 -0.3652556
-H 1.2853232 -2.2623230 -0.7895726
-C 1.3266068 0.9184734 -0.9249111
-H 1.8056886 1.7236424 -1.4450450
-C 1.1916150 0.7686056 0.6225760
-H 1.4416289 1.5955453 1.2767590
-C -0.2677366 0.2190549 1.0955357
-C -0.5762332 -1.0959020 0.1484948
-C -2.2354648 0.8496896 -0.0669470
-H -0.1655121 -0.0921687 2.0177493
-H -0.7714056 -1.9210700 0.8226738
-H -3.2624483 1.2958675 -0.2870294
-C -1.4426468 1.3238131 0.9319757
-H -1.5267273 2.0786464 1.7312595
-C -1.7298747 -0.5596888 -0.6084297
-H -1.6451712 -0.3391255 -1.7533638
-H -2.6515745 -1.3744526 -0.4876301
-22
--388.114173758     xinge                    runpoint      138     runisomer      10     356.809
-C 1.8764757 -0.6230039 0.6485167
-H 1.7508371 -1.1005636 1.6201462
-H 3.0353080 -0.8348405 0.1452665
-C 1.0013865 -0.2515528 -1.4911465
-H 0.8207264 -0.4080808 -2.5703465
-C 0.8447543 -1.2778606 -0.3680880
-H 1.3028478 -2.3101364 -0.8043688
-C 1.3291788 0.9184236 -0.9272299
-H 1.7977287 1.7047551 -1.4942157
-C 1.1940627 0.7801233 0.6108884
-H 1.4530592 1.5381736 1.3248270
-C -0.2721010 0.2251118 1.0945625
-C -0.5842717 -1.1008687 0.1466139
-C -2.2451533 0.8471476 -0.0756548
-H -0.0653183 -0.1099024 2.1061875
-H -0.7672840 -1.8916126 0.7774019
-H -3.2323973 1.2822101 -0.3035930
-C -1.4507731 1.3253381 0.9395124
-H -1.5276878 2.0192702 1.6716276
-C -1.7195782 -0.5625980 -0.5938406
-H -1.6150486 -0.2777740 -1.7854191
-H -2.6512825 -1.3343787 -0.4997877
-22
--388.102037037     xinge                    runpoint      139     runisomer      10     325.24
-C 1.8776884 -0.6380662 0.6597658
-H 1.7952104 -1.0828523 1.6170325
-H 3.0371720 -0.8401578 0.1470966
-C 0.9968252 -0.2560104 -1.4876199
-H 0.8338331 -0.3809383 -2.5634166
-C 0.8439276 -1.2646177 -0.3735106
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-C 1.3313715 0.9186844 -0.9293598
-H 1.7848494 1.6944619 -1.5425833
-C 1.1963655 0.7896998 0.5984212
-H 1.4723198 1.4867804 1.3724467
-C -0.2763456 0.2325338 1.0927937
-C -0.5901019 -1.1028222 0.1463673
-C -2.2538242 0.8444033 -0.0821935
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-H -0.7751808 -1.8807554 0.7464681
-H -3.1971976 1.2651062 -0.3247482
-C -1.4580079 1.3218022 0.9442806
-H -1.5338697 1.9856459 1.6289436
-C -1.7135403 -0.5649086 -0.5828363
-H -1.5836023 -0.2312090 -1.7926338
-H -2.6330359 -1.2777090 -0.5175380
-22
--388.073788589     xinge                    runpoint      140     runisomer      10     259.296
-C 1.8800810 -0.6534540 0.6689892
-H 1.8425535 -1.0716454 1.6257264
-H 3.0079315 -0.8357924 0.1656546
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-H 0.8499368 -0.3571368 -2.5528328
-C 0.8448921 -1.2532492 -0.3812302
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-C 1.3333164 0.9194011 -0.9316412
-H 1.7660278 1.6907075 -1.5868438
-C 1.1986508 0.7970355 0.5857424
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-C -0.2797701 0.2405878 1.0922001
-C -0.5932147 -1.1009042 0.1472928
-C -2.2600641 0.8410827 -0.0859464
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-H -0.7969138 -1.8992470 0.7384645
-H -3.1694436 1.2501572 -0.3534618
-C -1.4643240 1.3112761 0.9441973
-H -1.5477908 2.0012214 1.6267480
-C -1.7116478 -0.5657785 -0.5760697
-H -1.5519243 -0.2018645 -1.7727185
-H -2.6015693 -1.2115722 -0.5404323
-22
--388.069286586     xinge                    runpoint      141     runisomer      10     246.003
-C 1.8834587 -0.6685237 0.6754678
-H 1.8901631 -1.0691946 1.6504664
-H 2.9510066 -0.8225433 0.1988109
-C 0.9894423 -0.2627083 -1.4807084
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-C 0.8474040 -1.2444347 -0.3907045
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-C 1.3351174 0.9207154 -0.9344225
-H 1.7403918 1.6911757 -1.6235100
-C 1.2011008 0.8021010 0.5736943
-H 1.5301008 1.4060262 1.4514057
-C -0.2819339 0.2489379 1.0934273
-C -0.5935970 -1.0956179 0.1498881
-C -2.2628568 0.8368046 -0.0865661
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-H -0.8297568 -1.9413425 0.7491735
-H -3.1594674 1.2424306 -0.3923529
-C -1.4698794 1.2946512 0.9400885
-H -1.5682673 2.0580845 1.6563486
-C -1.7130335 -0.5641929 -0.5738286
-H -1.5209412 -0.1906361 -1.7269515
-H -2.5681789 -1.1476473 -0.5677449
-22
--388.083269314     xinge                    runpoint      142     runisomer      10     278.086
-C 1.8871762 -0.6829097 0.6794572
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-H 2.8758477 -0.8020189 0.2414010
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-H 0.8858684 -0.3266325 -2.5362474
-C 0.8510517 -1.2386167 -0.4012255
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-H 1.7077566 1.6942176 -1.6498548
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-C -0.2825790 0.2573702 1.0965886
-C -0.5916917 -1.0883477 0.1551547
-C -2.2622507 0.8314931 -0.0841873
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-H -0.8675115 -1.9902772 0.7668521
-H -3.1675920 1.2428429 -0.4410735
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-H -1.5912617 2.1272532 1.6902269
-C -1.7160167 -0.5590463 -0.5759822
-H -1.4912066 -0.1967783 -1.6600236
-H -2.5510316 -1.1014148 -0.5989710
-22
--388.089569067     xinge                    runpoint      143     runisomer      10     294.238
-C 1.8897127 -0.6963650 0.6821936
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-H 2.8032153 -0.7770478 0.2830583
-C 0.9859978 -0.2638993 -1.4733103
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-C 0.8552553 -1.2357896 -0.4119326
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-C 1.3383736 0.9253290 -0.9423395
-H 1.6687876 1.6993012 -1.6645280
-C 1.2071676 0.8057015 0.5547094
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-C -0.2815358 0.2656878 1.1016482
-C -0.5881345 -1.0803008 0.1638193
-C -2.2593465 0.8254239 -0.0794864
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-H -0.9037703 -2.0307153 0.7816295
-H -3.1838506 1.2477727 -0.4949970
-C -1.4796637 1.2539507 0.9296414
-H -1.6132780 2.1861339 1.7093312
-C -1.7189947 -0.5497904 -0.5817529
-H -1.4622190 -0.2171268 -1.5820930
-H -2.5654869 -1.0849337 -0.6342975
-22
--388.083438272     xinge                    runpoint      144     runisomer      10     278.661
-C 1.8884658 -0.7086410 0.6854777
-H 2.0083303 -1.0926332 1.7595438
-H 2.7671259 -0.7509750 0.3078974
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-C 0.8592727 -1.2351355 -0.4218088
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-C 1.3396919 0.9284953 -0.9474496
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-C 1.2109716 0.8043373 0.5487319
-H 1.6339210 1.3310779 1.4539951
-C -0.2786962 0.2737009 1.1085244
-C -0.5835695 -1.0721404 0.1761245
-C -2.2555796 0.8189403 -0.0734804
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-H -0.9336005 -2.0532817 0.7882624
-H -3.1957625 1.2523877 -0.5472391
-C -1.4839695 1.2337811 0.9265084
-H -1.6321803 2.2229467 1.7056116
-C -1.7220080 -0.5373305 -0.5894928
-H -1.4309288 -0.2448881 -1.5124538
-H -2.6080320 -1.0968770 -0.6736639
-22
--388.072633321     xinge                    runpoint      145     runisomer      10     254.928
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-H 2.7917234 -0.7247957 0.3051816
-C 0.9877695 -0.2579924 -1.4672480
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-C 0.8623461 -1.2349190 -0.4297749
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-C 1.3406259 0.9320076 -0.9529870
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-C 1.2152655 0.8008695 0.5451568
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-C -0.2740629 0.2812722 1.1170184
-C -0.5785962 -1.0640820 0.1919454
-C -2.2521463 0.8122270 -0.0672559
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-H -0.9536707 -2.0536815 0.7850913
-H -3.1943565 1.2532897 -0.5914063
-C -1.4877025 1.2152211 0.9258516
-H -1.6467761 2.2325538 1.6771596
-C -1.7266369 -0.5236949 -0.5968470
-H -1.3905731 -0.2704050 -1.4786908
-H -2.6597089 -1.1253166 -0.7156077
-22
--388.082361120     xinge                    runpoint      146     runisomer      10     280.77
-C 1.8710344 -0.7295035 0.6966647
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-H 2.8590609 -0.6977333 0.2828616
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-H 0.9494213 -0.3553313 -2.5579630
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-C 1.3410248 0.9356482 -0.9585231
-H 1.5296320 1.7384110 -1.6481144
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-C -0.2679293 0.2884322 1.1264623
-C -0.5737417 -1.0560348 0.2108904
-C -2.2498119 0.8052964 -0.0617808
-H 0.1423463 0.0715206 2.1056969
-H -0.9620554 -2.0313483 0.7729016
-H -3.1754958 1.2491062 -0.6229328
-C -1.4906732 1.1989139 0.9280321
-H -1.6564349 2.2136199 1.6252868
-C -1.7342543 -0.5105969 -0.6023158
-H -1.3358331 -0.2878920 -1.4975756
-H -2.7025256 -1.1580174 -0.7578921
-22
--388.112651829     xinge                    runpoint      147     runisomer      10     352.318
-C 1.8597514 -0.7380135 0.7025407
-H 2.0410812 -1.1127406 1.7660555
-H 2.9339523 -0.6710447 0.2562040
-C 0.9950772 -0.2459969 -1.4666771
-H 0.9612577 -0.3789505 -2.5614801
-C 0.8645158 -1.2322939 -0.4376093
-H 0.9037315 -2.2726965 -0.6406547
-C 1.3407664 0.9392507 -0.9636230
-H 1.4816510 1.7659106 -1.6304245
-C 1.2246623 0.7874679 0.5434764
-H 1.7336892 1.3323381 1.3090427
-C -0.2612323 0.2955645 1.1348368
-C -0.5693937 -1.0476514 0.2323434
-C -2.2489086 0.7980643 -0.0577556
-H 0.0757561 0.1277864 2.0213559
-H -0.9583924 -1.9891975 0.7545826
-H -3.1393399 1.2402793 -0.6394600
-C -1.4927346 1.1851631 0.9330353
-H -1.6610018 2.1682897 1.5539576
-C -1.7446723 -0.4987126 -0.6069369
-H -1.2729658 -0.3002142 -1.5546952
-H -2.7258666 -1.1866792 -0.7982523
-22
--388.122930701     xinge                    runpoint      148     runisomer      10     377.846
-C 1.8498479 -0.7449060 0.7069264
-H 2.0280807 -1.1174629 1.7385446
-H 2.9931264 -0.6472117 0.2353294
-C 1.0006885 -0.2386754 -1.4694786
-H 0.9709768 -0.4064918 -2.5592342
-C 0.8638107 -1.2326762 -0.4376835
-H 0.8602143 -2.3448324 -0.6550483
-C 1.3397744 0.9428075 -0.9679696
-H 1.4348340 1.8018448 -1.6096621
-C 1.2293236 0.7774472 0.5442227
-H 1.7696288 1.3591646 1.2509416
-C -0.2557341 0.3034557 1.1378504
-C -0.5656835 -1.0382708 0.2554184
-C -2.2493204 0.7904057 -0.0554901
-H 0.0192443 0.1722562 1.9974384
-H -0.9445718 -1.9346561 0.7355056
-H -3.0900429 1.2290283 -0.6411892
-C -1.4938126 1.1737104 0.9402915
-H -1.6611523 2.1046008 1.4710343
-C -1.7566306 -0.4883280 -0.6127667
-H -1.2154950 -0.3119721 -1.6224943
-H -2.7251660 -1.2064896 -0.8346850
-22
--388.110747757     xinge                    runpoint      149     runisomer      10     354.47
-C 1.8422159 -0.7498542 0.7088190
-H 2.0045554 -1.1242281 1.7050392
-H 3.0259035 -0.6284042 0.2249950
-C 1.0074524 -0.2311869 -1.4744568
-H 0.9784402 -0.4362930 -2.5515180
-C 0.8619621 -1.2363525 -0.4356442
-H 0.8234620 -2.4054029 -0.6743040
-C 1.3380052 0.9465078 -0.9714227
-H 1.3896810 1.8436804 -1.5854834
-C 1.2337987 0.7653698 0.5455870
-H 1.8075228 1.3996735 1.1956420
-C -0.2523403 0.3124373 1.1325649
-C -0.5623992 -1.0268118 0.2789030
-C -2.2504644 0.7821367 -0.0548149
-H -0.0151459 0.1994777 2.0711204
-H -0.9256064 -1.8811564 0.7240810
-H -3.0360099 1.2196697 -0.6315507
-C -1.4938495 1.1632853 0.9484408
-H -1.6593855 2.0418936 1.3905497
-C -1.7688392 -0.4798182 -0.6211374
-H -1.1739829 -0.3248196 -1.6813050
-H -2.6998655 -1.2151040 -0.8656376
-22
--388.111422091     xinge                    runpoint      150     runisomer      10     349.636
-C 1.8371360 -0.7525470 0.7072836
-H 1.9727381 -1.1362930 1.6754066
-H 3.0283913 -0.6161910 0.2270327
-C 1.0151993 -0.2241221 -1.4813813
-H 0.9836014 -0.4668581 -2.5405201
-C 0.8589488 -1.2438044 -0.4318303
-H 0.7946723 -2.4423546 -0.6951530
-C 1.3354135 0.9506682 -0.9739785
-H 1.3466695 1.8869758 -1.5565730
-C 1.2382291 0.7517307 0.5476297
-H 1.8440915 1.4492901 1.1429634
-C -0.2497720 0.3218161 1.1229990
-C -0.5590572 -1.0119342 0.3013701
-C -2.2513730 0.7729668 -0.0551050
-H -0.0402690 0.2163709 2.1982098
-H -0.9089762 -1.8463354 0.7305205
-H -2.9895146 1.2188013 -0.6174714
-C -1.4927003 1.1514138 0.9554826
-H -1.6608024 2.0132867 1.3316273
-C -1.7802433 -0.4735765 -0.6325336
-H -1.1537847 -0.3383011 -1.7211504
-H -2.6526136 -1.2124037 -0.8902040
-22
--388.104481619     xinge                    runpoint      151     runisomer      10     337.263
-C 1.8346418 -0.7527929 0.7016555
-H 1.9346903 -1.1565625 1.6587037
-H 3.0001928 -0.6116565 0.2417088
-C 1.0237414 -0.2180167 -1.4898188
-H 0.9864902 -0.4969962 -2.5297632
-C 0.8547929 -1.2548103 -0.4266153
-H 0.7747025 -2.4506369 -0.7151417
-C 1.3319245 0.9555847 -0.9756825
-H 1.3064857 1.9268380 -1.5217386
-C 1.2429096 0.7372922 0.5505353
-H 1.8741826 1.5006828 1.0913053
-C -0.2469917 0.3310210 1.1139689
-C -0.5553168 -0.9929593 0.3217081
-C -2.2510725 0.7625716 -0.0555790
-H -0.0659649 0.2288528 2.3247823
-H -0.8999710 -1.8413323 0.7611990
-H -2.9628903 1.2336814 -0.6069614
-C -1.4903193 1.1363366 0.9601026
-H -1.6692459 2.0430148 1.3051627
-C -1.7898723 -0.4697962 -0.6469152
-H -1.1565497 -0.3511526 -1.7378610
-H -2.5896745 -1.2012672 -0.9084413
-22
--388.108384519     xinge                    runpoint      152     runisomer      10     346.853
-C 1.8346316 -0.7507234 0.6920094
-H 1.8914683 -1.1852632 1.6574704
-H 2.9439590 -0.6154249 0.2679336
-C 1.0328856 -0.2132848 -1.4992387
-H 0.9872003 -0.5257767 -2.5230284
-C 0.8495687 -1.2687076 -0.4204090
-H 0.7639189 -2.4297874 -0.7323622
-C 1.3274292 0.9613939 -0.9765615
-H 1.2699810 1.9593342 -1.4807018
-C 1.2481033 0.7228953 0.5543949
-H 1.8930612 1.5462206 1.0399936
-C -0.2436735 0.3398333 1.1077987
-C -0.5513998 -0.9708498 0.3396483
-C -2.2492804 0.7509471 -0.0558870
-H -0.0936941 0.2390342 2.4253669
-H -0.8968802 -1.8594184 0.8128752
-H -2.9608444 1.2674446 -0.6031664
-C -1.4872340 1.1197871 0.9627377
-H -1.6809761 2.1136894 1.3027911
-C -1.7966362 -0.4682388 -0.6638781
-H -1.1813864 -0.3618364 -1.7306493
-H -2.5220410 -1.1891728 -0.9218592
-22
--388.119825990     xinge                    runpoint      153     runisomer      10     373.4
-C 1.8366217 -0.7469233 0.6793826
-H 1.8436557 -1.2187244 1.6657381
-H 2.8676866 -0.6273956 0.3024607
-C 1.0424428 -0.2101839 -1.5091392
-H 0.9859074 -0.5522722 -2.5230052
-C 0.8434034 -1.2844722 -0.4136037
-H 0.7621188 -2.3836801 -0.7456235
-C 1.3218077 0.9679853 -0.9766034
-H 1.2379799 1.9823905 -1.4343852
-C 1.2539043 0.7093065 0.5591247
-H 1.8979298 1.5798878 0.9900604
-C -0.2397281 0.3481976 1.1053383
-C -0.5478420 -0.9476417 0.3555026
-C -2.2466939 0.7387230 -0.0563565
-H -0.1220882 0.2474688 2.4912351
-H -0.8939821 -1.8825652 0.8757477
-H -2.9768910 1.3153392 -0.6013391
-C -1.4841653 1.1049449 0.9643517
-H -1.6893879 2.1901686 1.3110329
-C -1.7993296 -0.4681371 -0.6826667
-H -1.2249584 -0.3685834 -1.7018159
-H -2.4651456 -1.1889488 -0.9335165
-22
--388.117835089     xinge                    runpoint      154     runisomer      10     367.729
-C 1.8391381 -0.7423322 0.6655247
-H 1.7926393 -1.2510099 1.6735533
-H 2.7902881 -0.6461734 0.3381090
-C 1.0522185 -0.2088226 -1.5191511
-H 0.9829280 -0.5752410 -2.5302933
-C 0.8364873 -1.3006060 -0.4064556
-H 0.7683634 -2.3223325 -0.7552955
-C 1.3149611 0.9749782 -0.9757597
-H 1.2110729 1.9961884 -1.3848479
-C 1.2602140 0.6971372 0.5644817
-H 1.8883146 1.5980978 0.9439402
-C -0.2351089 0.3561316 1.1068770
-C -0.5450383 -0.9252639 0.3696001
-C -2.2444425 0.7269285 -0.0575477
-H -0.1493622 0.2542696 2.5199814
-H -0.8868678 -1.8948342 0.9400801
-H -2.9993654 1.3675096 -0.5936563
-C -1.4815781 1.0939517 0.9654906
-H -1.6906931 2.2486241 1.3215429
-C -1.7972193 -0.4686168 -0.7021612
-H -1.2805116 -0.3692492 -1.6586640
-H -2.4328416 -1.2136851 -0.9460661
-22
--388.098120165     xinge                    runpoint      155     runisomer      10     316.57
-C 1.8392479 -0.7379993 0.6524767
-H 1.7409402 -1.2765700 1.6725166
-H 2.7463143 -0.6689653 0.3628650
-C 1.0620117 -0.2091767 -1.5290637
-H 0.9787655 -0.5930620 -2.5433531
-C 0.8290934 -1.3149566 -0.3989251
-H 0.7808729 -2.2644780 -0.7648597
-C 1.3068276 0.9817466 -0.9739688
-H 1.1894623 2.0031543 -1.3350013
-C 1.2667695 0.6867905 0.5701121
-H 1.8659622 1.5999784 0.9049730
-C -0.2297928 0.3636761 1.1125217
-C -0.5431264 -0.9050955 0.3820628
-C -2.2434458 0.7165334 -0.0597737
-H -0.1738119 0.2594297 2.5112112
-H -0.8738251 -1.8869728 0.9988324
-H -3.0183973 1.4142215 -0.5746292
-C -1.4797069 1.0878112 0.9663046
-H -1.6838413 2.2777434 1.3303146
-C -1.7910406 -0.4697113 -0.7208131
-H -1.3362122 -0.3610843 -1.6176525
-H -2.4272500 -1.2650926 -0.9582237
-22
--388.069884639     xinge                    runpoint      156     runisomer      10     248.297
-C 1.8341609 -0.7347134 0.6417676
-H 1.6915078 -1.2917224 1.6581806
-H 2.7676019 -0.6941376 0.3670846
-C 1.0716206 -0.2110933 -1.5387660
-H 0.9740802 -0.6040253 -2.5593594
-C 0.8215162 -1.3249678 -0.3906527
-H 0.7976087 -2.2349278 -0.7812646
-C 1.2973997 0.9875033 -0.9711765
-H 1.1729173 2.0074176 -1.2881091
-C 1.2731731 0.6784199 0.5755909
-H 1.8347410 1.5876982 0.8770186
-C -0.2238025 0.3708682 1.1222829
-C -0.5420679 -0.8880082 0.3928416
-C -2.2442043 0.7082106 -0.0629966
-H -0.1937976 0.2628919 2.4653362
-H -0.8551160 -1.8553410 1.0474637
-H -3.0281628 1.4484143 -0.5424266
-C -1.4786560 1.0868538 0.9667142
-H -1.6692724 2.2734367 1.3355915
-C -1.7829810 -0.4726014 -0.7364333
-H -1.3758538 -0.3406856 -1.6060980
-H -2.4383944 -1.3308015 -0.9654858
-22
--388.066804178     xinge                    runpoint      157     runisomer      10     242.252
-C 1.8248188 -0.7327859 0.6334017
-H 1.6469082 -1.2949837 1.6301451
-H 2.8419650 -0.7232272 0.3556238
-C 1.0808441 -0.2142966 -1.5481591
-H 0.9695850 -0.6067832 -2.5753312
-C 0.8139445 -1.3291209 -0.3814921
-H 0.8175038 -2.2479524 -0.8091105
-C 1.2867185 0.9914580 -0.9673758
-H 1.1609254 2.0134419 -1.2471219
-C 1.2789029 0.6718817 0.5804563
-H 1.8005581 1.5668701 0.8641635
-C -0.2172437 0.3777277 1.1359906
-C -0.5417355 -0.8744376 0.4017864
-C -2.2468216 0.7023143 -0.0669060
-H -0.2076335 0.2645112 2.3842874
-H -0.8322825 -1.8004846 1.0834437
-H -3.0265355 1.4660439 -0.4981307
-C -1.4784340 1.0909882 0.9665028
-H -1.6483167 2.2360596 1.3369092
-C -1.7750061 -0.4785911 -0.7472662
-H -1.3890978 -0.3058017 -1.6449983
-H -2.4538067 -1.3949215 -0.9644605
-22
--388.098466688     xinge                    runpoint      158     runisomer      10     317.879
-C 1.8145162 -0.7323782 0.6265540
-H 1.6090804 -1.2870219 1.5915281
-H 2.9299082 -0.7568296 0.3401747
-C 1.0894971 -0.2184208 -1.5570946
-H 0.9659239 -0.6006920 -2.5890195
-C 0.8064945 -1.3281978 -0.3722034
-H 0.8400805 -2.2925082 -0.8427803
-C 1.2748634 0.9930375 -0.9626258
-H 1.1530102 2.0240095 -1.2140511
-C 1.2833577 0.6667633 0.5842441
-H 1.7707192 1.5460903 0.8702717
-C -0.2103192 0.3842624 1.1529784
-C -0.5419388 -0.8643760 0.4086732
-C -2.2510660 0.6988926 -0.0710069
-H -0.2135431 0.2638042 2.2749376
-H -0.8079097 -1.7268960 1.1064457
-H -3.0146223 1.4660484 -0.4449630
-C -1.4789348 1.0996763 0.9653453
-H -1.6232172 2.1707189 1.3351671
-C -1.7674331 -0.4880892 -0.7541585
-H -1.3826307 -0.2600455 -1.7218829
-H -2.4643892 -1.4456511 -0.9543634
-22
--388.123650415     xinge                    runpoint      159     runisomer      10     378.121
-C 1.8056839 -0.7335758 0.6204903
-H 1.5792415 -1.2707355 1.5487621
-H 3.0025420 -0.7933809 0.3282956
-C 1.0974171 -0.2230559 -1.5653453
-H 0.9635554 -0.5859501 -2.5993862
-C 0.7993521 -1.3241209 -0.3640787
-H 0.8639124 -2.3456113 -0.8708440
-C 1.2619339 0.9920438 -0.9570424
-H 1.1489855 2.0386778 -1.1897272
-C 1.2860266 0.6626048 0.5865746
-H 1.7518807 1.5338580 0.8980082
-C -0.2033069 0.3905516 1.1712682
-C -0.5424001 -0.8572936 0.4131264
-C -2.2563577 0.6976667 -0.0747022
-H -0.2098967 0.2589448 2.1582335
-H -0.7857473 -1.6437324 1.1194354
-H -2.9969488 1.4507662 -0.3878876
-C -1.4798839 1.1116506 0.9627483
-H -1.5975418 2.0905759 1.3338664
-C -1.7597479 -0.5005923 -0.7593252
-H -1.3699410 -0.2121989 -1.8060720
-H -2.4648782 -1.4761691 -0.9361828
-22
--388.106725207     xinge                    runpoint      160     runisomer      10     333.204
-C 1.7995514 -0.7362613 0.6145666
-H 1.5575406 -1.2511997 1.5113264
-H 3.0458475 -0.8307332 0.3231824
-C 1.1044621 -0.2277973 -1.5726022
-H 0.9626706 -0.5635565 -2.6067378
-C 0.7927563 -1.3184863 -0.3581976
-H 0.8868419 -2.3893056 -0.8843744
-C 1.2480596 0.9886581 -0.9507590
-H 1.1489037 2.0539307 -1.1740410
-C 1.2867300 0.6593436 0.5873128
-H 1.7469560 1.5330322 0.9471530
-C -0.1964973 0.3970268 1.1862872
-C -0.5427343 -0.8521334 0.4144659
-C -2.2617540 0.6979695 -0.0773572
-H -0.1958606 0.2439951 2.0840243
-H -0.7707763 -1.5651216 1.1300528
-H -2.9819650 1.4266478 -0.3331956
-C -1.4807883 1.1244916 0.9579135
-H -1.5764983 2.0216537 1.3415571
-C -1.7516360 -0.5152509 -0.7642049
-H -1.3598462 -0.1705708 -1.8748523
-H -2.4529511 -1.4836337 -0.9118387
-22
--388.056412815     xinge                    runpoint      161     runisomer      10     216.43
-C 1.7966872 -0.7401393 0.6081683
-H 1.5429874 -1.2344884 1.4898014
-H 3.0542524 -0.8668985 0.3257614
-C 1.1105144 -0.2322742 -1.5785069
-H 0.9631713 -0.5350996 -2.6125664
-C 0.7869298 -1.3122921 -0.3551998
-H 0.9067937 -2.4137470 -0.8789629
-C 1.2334150 0.9833057 -0.9439057
-H 1.1527847 2.0648838 -1.1663932
-C 1.2857149 0.6575116 0.5866963
-H 1.7538190 1.5382208 1.0132761
-C -0.1901641 0.4045049 1.1926099
-C -0.5425243 -0.8476423 0.4117746
-C -2.2660654 0.6988225 -0.0784158
-H -0.1713793 0.2091008 2.1109226
-H -0.7682235 -1.5067161 1.1492051
-H -2.9812568 1.4035224 -0.2872883
-C -1.4810279 1.1350946 0.9498126
-H -1.5656449 1.9974047 1.3715566
-C -1.7430247 -0.5311183 -0.7692533
-H -1.3561116 -0.1408245 -1.9168939
-H -2.4288207 -1.4687780 -0.8837341
-22
--388.051894048     xinge                    runpoint      162     runisomer      10     202.563
-C 1.7972616 -0.7449565 0.6009652
-H 1.5343739 -1.2248575 1.4911706
-H 3.0265819 -0.9001086 0.3357776
-C 1.1154817 -0.2361807 -1.5827053
-H 0.9647089 -0.5024025 -2.6189737
-C 0.7820555 -1.3061399 -0.3553441
-H 0.9220967 -2.4148090 -0.8536071
-C 1.2182385 0.9764912 -0.9366077
-H 1.1603689 2.0672144 -1.1660496
-C 1.2834948 0.6578849 0.5852661
-H 1.7673879 1.5398889 1.0885386
-C -0.1844857 0.4127495 1.1917753
-C -0.5415539 -0.8431813 0.4045298
-C -2.2683380 0.6993393 -0.0776208
-H -0.1374819 0.1577601 2.2154253
-H -0.7808344 -1.4768299 1.1828803
-H -3.0047243 1.3896651 -0.2543454
-C -1.4801907 1.1424324 0.9382863
-H -1.5672174 2.0270242 1.4288873
-C -1.7338197 -0.5470932 -0.7743897
-H -1.3597813 -0.1264648 -1.9277795
-H -2.3957115 -1.4365843 -0.8545532
-22
--388.088870993     xinge                    runpoint      163     runisomer      10     290.25
-C 1.8009912 -0.7506959 0.5932681
-H 1.5316598 -1.2222487 1.5142072
-H 2.9652642 -0.9288339 0.3519855
-C 1.1192903 -0.2393042 -1.5849321
-H 0.9668639 -0.4671412 -2.6277107
-C 0.7782761 -1.3003649 -0.3585702
-H 0.9315432 -2.3923695 -0.8097377
-C 1.2028231 0.9686793 -0.9289916
-H 1.1710570 2.0584018 -1.1723426
-C 1.2806042 0.6609902 0.5837136
-H 1.7825119 1.5300310 1.1640926
-C -0.1793540 0.4205580 1.1887086
-C -0.5399787 -0.8391316 0.3932968
-C -2.2685089 0.6993054 -0.0751529
-H -0.0983263 0.1052292 2.3343283
-H -0.8066992 -1.4712858 1.2244683
-H -3.0530778 1.3848680 -0.2346532
-C -1.4781710 1.1486033 0.9248870
-H -1.5791732 2.0836556 1.4999863
-C -1.7236621 -0.5617818 -0.7793135
-H -1.3704988 -0.1295005 -1.9068921
-H -2.3610540 -1.3977294 -0.8270151
-22
--388.110821176     xinge                    runpoint      164     runisomer      10     348.22
-C 1.8069454 -0.7574658 0.5859980
-H 1.5359115 -1.2230315 1.5502271
-H 2.8785830 -0.9522369 0.3717327
-C 1.1218647 -0.2415427 -1.5850998
-H 0.9693548 -0.4305970 -2.6391583
-C 0.7756811 -1.2950051 -0.3645136
-H 0.9345403 -2.3504686 -0.7510783
-C 1.1874838 0.9602378 -0.9211817
-H 1.1839926 2.0382396 -1.1847841
-C 1.2774816 0.6668971 0.5827482
-H 1.7954058 1.5046076 1.2320679
-C -0.1746189 0.4271174 1.1859144
-C -0.5381854 -0.8363092 0.3793471
-C -2.2674582 0.6991887 -0.0714861
-H -0.0585186 0.0619088 2.4331581
-H -0.8407347 -1.4797239 1.2599424
-H -3.1166547 1.3807304 -0.2256604
-C -1.4749457 1.1559699 0.9116025
-H -1.5982443 2.1380228 1.5669177
-C -1.7118691 -0.5735136 -0.7836017
-H -1.3868183 -0.1504892 -1.8566865
-H -2.3367690 -1.3684943 -0.8032519
-22
--388.110152771     xinge                    runpoint      165     runisomer      10     347.893
-C 1.8131803 -0.7651494 0.5803534
-H 1.5479681 -1.2229988 1.5883622
-H 2.7864128 -0.9715856 0.3900026
-C 1.1231291 -0.2429099 -1.5833305
-H 0.9721423 -0.3936880 -2.6518872
-C 0.7742691 -1.2896161 -0.3725019
-H 0.9315563 -2.2993058 -0.6840185
-C 1.1725439 0.9514113 -0.9132862
-H 1.1982162 2.0088559 -1.2031552
-C 1.2744672 0.6752610 0.5829854
-H 1.8038863 1.4634047 1.2865137
-C -0.1702377 0.4320735 1.1840841
-C -0.5365505 -0.8353159 0.3638709
-C -2.2663753 0.6995717 -0.0671403
-H -0.0213817 0.0323321 2.4993741
-H -0.8775159 -1.4931025 1.2771857
-H -3.1821671 1.3678018 -0.2241511
-C -1.4705022 1.1658094 0.8998684
-H -1.6215650 2.1739802 1.6178555
-C -1.6979066 -0.5809984 -0.7866125
-H -1.4057056 -0.1876548 -1.7844744
-H -2.3342823 -1.3637780 -0.7839657
-22
--388.093437754     xinge                    runpoint      166     runisomer      10     304.227
-C 1.8163836 -0.7730898 0.5775635
-H 1.5676417 -1.2194139 1.6197808
-H 2.7255017 -0.9924475 0.3986617
-C 1.1230068 -0.2435101 -1.5799096
-H 0.9753663 -0.3572054 -2.6631160
-C 0.7738932 -1.2830720 -0.3816180
-H 0.9246552 -2.2574036 -0.6173547
-C 1.1583152 0.9423315 -0.9053834
-H 1.2128373 1.9742802 -1.2275305
-C 1.2717987 0.6854397 0.5848654
-H 1.8073064 1.4092789 1.3238018
-C -0.1662396 0.4352844 1.1832576
-C -0.5353404 -0.8363918 0.3477005
-C -2.2662009 0.7007818 -0.0625445
-H 0.0107282 0.0181498 2.5291118
-H -0.9126087 -1.5057651 1.2692977
-H -3.2385685 1.3402134 -0.2273670
-C -1.4648821 1.1785828 0.8905240
-H -1.6467971 2.1849808 1.6467703
-C -1.6823604 -0.5845214 -0.7870394
-H -1.4212638 -0.2348563 -1.7073000
-H -2.3545045 -1.3846902 -0.7686800
-22
--388.068535731     xinge                    runpoint      167     runisomer      10     244.109
-C 1.8134609 -0.7803410 0.5785284
-H 1.5936806 -1.2113312 1.6390521
-H 2.7314187 -1.0221899 0.3900196
-C 1.1214398 -0.2435110 -1.5751881
-H 0.9791939 -0.3220619 -2.6697551
-C 0.7742961 -1.2739535 -0.3910018
-H 0.9168909 -2.2469876 -0.5592932
-C 1.1450880 0.9330978 -0.8975226
-H 1.2271720 1.9393628 -1.2581105
-C 1.2695753 0.6966075 0.5885665
-H 1.8066680 1.3476462 1.3430658
-C -0.1626776 0.4366897 1.1833222
-C -0.5347096 -0.8394912 0.3313607
-C -2.2674317 0.7028654 -0.0580062
-H 0.0359251 0.0197756 2.5214012
-H -0.9426823 -1.5148505 1.2339923
-H -3.2787552 1.2960396 -0.2331972
-C -1.4582359 1.1942981 0.8839722
-H -1.6719720 2.1695102 1.6511880
-C -1.6671359 -0.5860589 -0.7823534
-H -1.4238202 -0.2800572 -1.6569707
-H -2.3865811 -1.4182800 -0.7570642
-22
--388.066783339     xinge                    runpoint      168     runisomer      10     242.301
-C 1.8053245 -0.7867214 0.5831117
-H 1.6239611 -1.1992930 1.6441461
-H 2.7941883 -1.0583864 0.3655488
-C 1.1184023 -0.2431047 -1.5694915
-H 0.9836831 -0.2893881 -2.6694698
-C 0.7753243 -1.2620524 -0.4002536
-H 0.9095514 -2.2763293 -0.5129759
-C 1.1331339 0.9239029 -0.8897509
-H 1.2407321 1.9080860 -1.2947443
-C 1.2676726 0.7078352 0.5939205
-H 1.8049725 1.2861904 1.3468751
-C -0.1596008 0.4362943 1.1841717
-C -0.5347356 -0.8443649 0.3151513
-C -2.2701050 0.7056562 -0.0537016
-H 0.0524872 0.0369925 2.4763751
-H -0.9653958 -1.5197116 1.1727269
-H -3.2994270 1.2363503 -0.2401317
-C -1.4508381 1.2126364 0.8802424
-H -1.6954543 2.1292912 1.6312226
-C -1.6542840 -0.5876428 -0.7699929
-H -1.4045841 -0.3119942 -1.6658404
-H -2.4175315 -1.4498165 -0.7491406
-22
--388.102064088     xinge                    runpoint      169     runisomer      10     327.919
-C 1.7955169 -0.7927005 0.5903410
-H 1.6558801 -1.1851061 1.6362976
-H 2.8740209 -1.0906467 0.3336935
-C 1.1139195 -0.2424715 -1.5630652
-H 0.9887072 -0.2604679 -2.6614040
-C 0.7770383 -1.2491662 -0.4093231
-H 0.9010706 -2.3302175 -0.4775732
-C 1.1227173 0.9151540 -0.8821576
-H 1.2530338 1.8820184 -1.3362536
-C 1.2657164 0.7181417 0.6003563
-H 1.8074470 1.2342342 1.3416256
-C -0.1570417 0.4341746 1.1857048
-C -0.5353693 -0.8505922 0.2991806
-C -2.2738164 0.7088345 -0.0496664
-H 0.0588067 0.0689188 2.3955344
-H -0.9796156 -1.5220274 1.0906679
-H -3.3010592 1.1645142 -0.2472741
-C -1.4430431 1.2328954 0.8789381
-H -1.7163043 2.0699760 1.5903585
-C -1.6445644 -0.5896361 -0.7508484
-H -1.3666827 -0.3335854 -1.7267807
-H -2.4384662 -1.4697468 -0.7446141
-22
--388.135767340     xinge                    runpoint      170     runisomer      10     411.469
-C 1.7866831 -0.7984806 0.5990409
-H 1.6868032 -1.1718073 1.6202173
-H 2.9418824 -1.1115054 0.3017414
-C 1.1080762 -0.2417664 -1.5560434
-H 0.9939510 -0.2365894 -2.6465094
-C 0.7795182 -1.2376915 -0.4181000
-H 0.8897105 -2.3858930 -0.4526273
-C 1.1141003 0.9074619 -0.8749153
-H 1.2634070 1.8600789 -1.3800567
-C 1.2631796 0.7266292 0.6070297
-H 1.8204956 1.2007747 1.3359589
-C -0.1550489 0.4305491 1.1876185
-C -0.5363314 -0.8575418 0.2833209
-C -2.2777116 0.7119512 -0.0457886
-H 0.0538004 0.1132565 2.2842498
-H -0.9861468 -1.5265875 0.9971906
-H -3.2885544 1.0858818 -0.2544884
-C -1.4351308 1.2537526 0.8790365
-H -1.7356189 2.0040299 1.5382470
-C -1.6376820 -0.5913562 -0.7285179
-H -1.3222026 -0.3547965 -1.8025683
-H -2.4448452 -1.4735462 -0.7427046
-22
--388.135652042     xinge                    runpoint      171     runisomer      10     411.083
-C 1.7801403 -0.8038585 0.6079747
-H 1.7144238 -1.1635049 1.6040547
-H 2.9840692 -1.1179429 0.2741248
-C 1.1010082 -0.2411181 -1.5484558
-H 0.9989638 -0.2188706 -2.6275035
-C 0.7827306 -1.2293885 -0.4263440
-H 0.8751324 -2.4270509 -0.4387531
-C 1.1075240 0.9014980 -0.8682639
-H 1.2710278 1.8397904 -1.4224959
-C 1.2597071 0.7327353 0.6132649
-H 1.8482066 1.1910150 1.3358637
-C -0.1538256 0.4259414 1.1887851
-C -0.5370388 -0.8643369 0.2671913
-C -2.2805064 0.7144608 -0.0418529
-H 0.0383931 0.1642995 2.1589795
-H -0.9884171 -1.5418930 0.9055883
-H -3.2718726 1.0072265 -0.2626211
-C -1.4270170 1.2730246 0.8786622
-H -1.7591535 1.9538134 1.4940816
-C -1.6332923 -0.5922303 -0.7060278
-H -1.2811717 -0.3806380 -1.8643258
-H -2.4353549 -1.4602118 -0.7424076
-22
--388.100742173     xinge                    runpoint      172     runisomer      10     322.578
-C 1.7764442 -0.8084511 0.6159404
-H 1.7370228 -1.1643825 1.5973160
-H 2.9953506 -1.1093555 0.2534272
-C 1.0928827 -0.2406345 -1.5402563
-H 1.0032585 -0.2081280 -2.6083498
-C 0.7865527 -1.2252320 -0.4337803
-H 0.8580672 -2.4453049 -0.4367285
-C 1.1031676 0.8978163 -0.8624644
-H 1.2751666 1.8189563 -1.4596993
-C 1.2554539 0.7364170 0.6189834
-H 1.8884419 1.2039455 1.3400746
-C -0.1540169 0.4214778 1.1859455
-C -0.5367405 -0.8700558 0.2504607
-C -2.2807346 0.7158488 -0.0376144
-H 0.0189519 0.2093467 2.0621336
-H -0.9910608 -1.5777605 0.8292222
-H -3.2640672 0.9351095 -0.2732776
-C -1.4182177 1.2883277 0.8756447
-H -1.7968681 1.9442491 1.4808507
-C -1.6311884 -0.5918509 -0.6852048
-H -1.2492558 -0.4114022 -1.8982775
-H -2.4115265 -1.4316662 -0.7427202
-22
--388.058405878     xinge                    runpoint      173     runisomer      10     222.23
-C 1.7757693 -0.8119385 0.6221348
-H 1.7536270 -1.1768666 1.6059099
-H 2.9745684 -1.0861996 0.2411668
-C 1.0838821 -0.2403921 -1.5313930
-H 1.0064332 -0.2048145 -2.5931226
-C 0.7908209 -1.2256260 -0.4401775
-H 0.8397545 -2.4377232 -0.4470275
-C 1.1011177 0.8967348 -0.8577313
-H 1.2754441 1.7967907 -1.4884812
-C 1.2510590 0.7380164 0.6246030
-H 1.9332756 1.2337716 1.3417384
-C -0.1566377 0.4186090 1.1739467
-C -0.5349666 -0.8743607 0.2334099
-C -2.2774368 0.7158104 -0.0329734
-H 0.0069923 0.2317948 2.0589202
-H -0.9952029 -1.6378442 0.7743587
-H -3.2741886 0.8735286 -0.2873783
-C -1.4088667 1.2992552 0.8695215
-H -1.8503442 1.9778149 1.5022369
-C -1.6310967 -0.5897664 -0.6671269
-H -1.2293080 -0.4453086 -1.8996553
-H -2.3782059 -1.3930871 -0.7428582
-22
--388.068273303     xinge                    runpoint      174     runisomer      10     243.3
-C 1.7780532 -0.8142337 0.6265095
-H 1.7639133 -1.2001375 1.6279224
-H 2.9233342 -1.0495884 0.2380408
-C 1.0741839 -0.2404239 -1.5219189
-H 1.0082519 -0.2090618 -2.5844817
-C 0.7953604 -1.2305182 -0.4453889
-H 0.8216707 -2.4054312 -0.4697285
-C 1.1013682 0.8982902 -0.8541900
-H 1.2719665 1.7743272 -1.5069958
-C 1.2472935 0.7379840 0.6305694
-H 1.9732177 1.2733038 1.3338326
-C -0.1615564 0.4172548 1.1532571
-C -0.5318193 -0.8779140 0.2170130
-C -2.2707958 0.7143191 -0.0281220
-H 0.0015768 0.2329709 2.1488436
-H -0.9959265 -1.7143900 0.7380488
-H -3.3001152 0.8233857 -0.3033014
-C -1.4002568 1.3075659 0.8617766
-H -1.9063959 2.0325533 1.5392533
-C -1.6324676 -0.5853602 -0.6524257
-H -1.2226005 -0.4797701 -1.8682495
-H -2.3443197 -1.3535851 -0.7424765
-22
--388.106168429     xinge                    runpoint      175     runisomer      10     333.101
-C 1.7829132 -0.8154352 0.6296869
-H 1.7679338 -1.2304931 1.6549819
-H 2.8472890 -1.0015281 0.2435046
-C 1.0639562 -0.2407170 -1.5120622
-H 1.0086548 -0.2207222 -2.5824988
-C 0.7999948 -1.2393506 -0.4493493
-H 0.8054035 -2.3542155 -0.5045339
-C 1.1038268 0.9022296 -0.8518393
-H 1.2653436 1.7543677 -1.5150913
-C 1.2447720 0.7367067 0.6370884
-H 2.0005687 1.3161814 1.3123515
-C -0.1677044 0.4162959 1.1298913
-C -0.5276777 -0.8818945 0.2023856
-C -2.2619256 0.7114987 -0.0234735
-H -0.0082513 0.2264845 2.2661476
-H -0.9864849 -1.7934711 0.7139839
-H -3.3307943 0.7844475 -0.3172020
-C -1.3936962 1.3150108 0.8538943
-H -1.9506019 2.0871711 1.5730701
-C -1.6344672 -0.5779242 -0.6413700
-H -1.2292538 -0.5117380 -1.8068276
-H -2.3219816 -1.3252965 -0.7416421
-22
--388.114050943     xinge                    runpoint      176     runisomer      10     357.096
-C 1.7892662 -0.8156375 0.6326510
-H 1.7662189 -1.2632188 1.6773934
-H 2.7602853 -0.9455732 0.2542313
-C 1.0533585 -0.2412074 -1.5022068
-H 1.0076719 -0.2393503 -2.5846806
-C 0.8045713 -1.2508523 -0.4520484
-H 0.7924544 -2.2968631 -0.5509966
-C 1.1083200 0.9080436 -0.8505364
-H 1.2565894 1.7410968 -1.5143207
-C 1.2438396 0.7344482 0.6441309
-H 2.0105371 1.3575755 1.2766330
-C -0.1744954 0.4151645 1.1078433
-C -0.5228469 -0.8873304 0.1903911
-C -2.2521308 0.7075077 -0.0194561
-H -0.0271718 0.2196784 2.3680641
-H -0.9627412 -1.8625985 0.6973039
-H -3.3543297 0.7567965 -0.3251484
-C -1.3898775 1.3225421 0.8467014
-H -1.9745439 2.1296675 1.5932601
-C -1.6364232 -0.5671155 -0.6338379
-H -1.2479442 -0.5377650 -1.7218413
-H -2.3211846 -1.3178967 -0.7401172
-22
--388.099385405     xinge                    runpoint      177     runisomer      10     320.165
-C 1.7947909 -0.8148154 0.6366678
-H 1.7600032 -1.2941346 1.6877833
-H 2.6903326 -0.8869456 0.2613101
-C 1.0425582 -0.2417819 -1.4927930
-H 1.0052989 -0.2641488 -2.5871586
-C 0.8090028 -1.2629223 -0.4534544
-H 0.7838491 -2.2544372 -0.6093267
-C 1.1146116 0.9150416 -0.8500388
-H 1.2468699 1.7391726 -1.5074312
-C 1.2445523 0.7313575 0.6514681
-H 2.0013319 1.3943491 1.2287596
-C -0.1817231 0.4137321 1.0887822
-C -0.5174941 -0.8948561 0.1815899
-C -2.2424570 0.7025465 -0.0163707
-H -0.0550894 0.2149332 2.4382033
-H -0.9239123 -1.9134541 0.6853236
-H -3.3627206 0.7407860 -0.3245508
-C -1.3889935 1.3305374 0.8405834
-H -1.9746792 2.1545208 1.5952711
-C -1.6385233 -0.5535899 -0.6291320
-H -1.2747525 -0.5542312 -1.6267470
-H -2.3425914 -1.3309584 -0.7363520
-22
--388.075057028     xinge                    runpoint      178     runisomer      10     260.222
-C 1.7964331 -0.8129950 0.6431031
-H 1.7511372 -1.3202239 1.6822271
-H 2.6736960 -0.8299051 0.2512921
-C 1.0317312 -0.2422747 -1.4842030
-H 1.0014288 -0.2939878 -2.5862046
-C 0.8133054 -1.2733823 -0.4534751
-H 0.7799181 -2.2477704 -0.6808326
-C 1.1224442 0.9225090 -0.8501091
-H 1.2371584 1.7521403 -1.4971187
-C 1.2466631 0.7274783 0.6586966
-H 1.9741790 1.4252819 1.1730624
-C -0.1892889 0.4120279 1.0733520
-C -0.5117399 -0.9047432 0.1762911
-C -2.2336002 0.6968930 -0.0143522
-H -0.0904519 0.2128237 2.4715931
-H -0.8716885 -1.9415058 0.6768861
-H -3.3525708 0.7366625 -0.3144327
-C -1.3909272 1.3390411 0.8356767
-H -1.9503894 2.1598305 1.5777945
-C -1.6419380 -0.5388863 -0.6254820
-H -1.3012775 -0.5582662 -1.5473678
-H -2.3778341 -1.3544166 -0.7280294
-22
--388.066218947     xinge                    runpoint      179     runisomer      10     240.193
-C 1.7935663 -0.8104813 0.6521391
-H 1.7415491 -1.3399155 1.6605624
-H 2.7181987 -0.7747321 0.2213072
-C 1.0210676 -0.2424658 -1.4766974
-H 0.9958714 -0.3275080 -2.5793536
-C 0.8175285 -1.2816633 -0.4522534
-H 0.7809411 -2.2781023 -0.7644916
-C 1.1315674 0.9298948 -0.8506388
-H 1.2279381 1.7806019 -1.4845081
-C 1.2496163 0.7227213 0.6652775
-H 1.9334081 1.4515818 1.1157531
-C -0.1971021 0.4101301 1.0618393
-C -0.5057316 -0.9169357 0.1745596
-C -2.2259208 0.6909157 -0.0133487
-H -0.1314536 0.2133559 2.4671462
-H -0.8095136 -1.9453710 0.6719631
-H -3.3247442 0.7444006 -0.2953172
-C -1.3953348 1.3478347 0.8319054
-H -1.9033079 2.1465226 1.5419970
-C -1.6481641 -0.5246555 -0.6201267
-H -1.3156320 -0.5491513 -1.5191033
-H -2.4164494 -1.3763999 -0.7137994
-22
--388.089716664     xinge                    runpoint      180     runisomer      10     297.128
-C 1.7888927 -0.8073960 0.6622146
-H 1.7327613 -1.3534605 1.6266598
-H 2.7928346 -0.7223732 0.1856713
-C 1.0107645 -0.2421205 -1.4703878
-H 0.9884173 -0.3632431 -2.5659690
-C 0.8217222 -1.2889442 -0.4504934
-H 0.7875800 -2.3257096 -0.8529958
-C 1.1417489 0.9369256 -0.8517043
-H 1.2192196 1.8213731 -1.4685166
-C 1.2526108 0.7168395 0.6706012
-H 1.8860400 1.4772106 1.0641964
-C -0.2050622 0.4081130 1.0544073
-C -0.4996392 -0.9310355 0.1762053
-C -2.2194387 0.6850911 -0.0130996
-H -0.1762540 0.2163313 2.4250576
-H -0.7422352 -1.9270714 0.6717737
-H -3.2844806 0.7637238 -0.2691961
-C -1.4016016 1.3563312 0.8288620
-H -1.8380044 2.1196935 1.4926018
-C -1.6577476 -0.5122823 -0.6118608
-H -1.3135705 -0.5278278 -1.5563514
-H -2.4504130 -1.3882580 -0.6938328
-22
--388.119348858     xinge                    runpoint      181     runisomer      10     369.368
-C 1.7851322 -0.8034577 0.6714578
-H 1.7258253 -1.3632815 1.5882746
-H 2.8663625 -0.6763162 0.1589587
-C 1.0010137 -0.2410463 -1.4652400
-H 0.9789000 -0.3997348 -2.5473532
-C 0.8259937 -1.2964932 -0.4491566
-H 0.8001403 -2.3694071 -0.9361025
-C 1.1527610 0.9435634 -0.8534840
-H 1.2108409 1.8684251 -1.4467505
-C 1.2548239 0.7095120 0.6741271
-H 1.8397872 1.5076006 1.0252347
-C -0.2130659 0.4060174 1.0511207
-C -0.4936057 -0.9462153 0.1807428
-C -2.2138083 0.6799885 -0.0131319
-H -0.2228863 0.2213726 2.3465395
-H -0.6758902 -1.8932628 0.6793658
-H -3.2417259 0.7943070 -0.2394826
-C -1.4087046 1.3632923 0.8255662
-H -1.7635184 2.0921603 1.4407351
-C -1.6697100 -0.5029282 -0.6027585
-H -1.3052916 -0.4955084 -1.6327859
-H -2.4748629 -1.3851832 -0.6693061
-22
--388.123172193     xinge                    runpoint      182     runisomer      10     380.975
-C 1.7837672 -0.7982286 0.6784036
-H 1.7213861 -1.3736890 1.5556591
-H 2.9218692 -0.6398289 0.1486559
-C 0.9919849 -0.2391147 -1.4610973
-H 0.9672135 -0.4356492 -2.5264351
-C 0.8305170 -1.3048546 -0.4490433
-H 0.8182159 -2.3963897 -1.0052869
-C 1.1643690 0.9498722 -0.8561235
-H 1.2027643 1.9149210 -1.4170547
-C 1.2557182 0.7006650 0.6755753
-H 1.7995964 1.5457558 1.0029851
-C -0.2210165 0.4038403 1.0517851
-C -0.4877334 -0.9611562 0.1873650
-C -2.2084292 0.6761896 -0.0128786
-H -0.2691390 0.2276926 2.2355212
-H -0.6171120 -1.8561848 0.7002882
-H -3.2096289 0.8360529 -0.2104245
-C -1.4152397 1.3666514 0.8203493
-H -1.6929127 2.0870809 1.4054809
-C -1.6827213 -0.4974408 -0.5954312
-H -1.3027037 -0.4546301 -1.7142342
-H -2.4875913 -1.3655390 -0.6419980
-22
--388.108081272     xinge                    runpoint      183     runisomer      10     346.832
-C 1.7854575 -0.7913844 0.6821238
-H 1.7197874 -1.3888489 1.5377141
-H 2.9520799 -0.6149643 0.1572975
-C 0.9838134 -0.2362627 -1.4577492
-H 0.9532996 -0.4698266 -2.5069703
-C 0.8354574 -1.3139986 -0.4506543
-H 0.8409724 -2.4011077 -1.0549229
-C 1.1763359 0.9559071 -0.8596318
-H 1.1951739 1.9550257 -1.3785940
-C 1.2551891 0.6907883 0.6750111
-H 1.7657627 1.5885930 0.9978475
-C -0.2287987 0.4015927 1.0554498
-C -0.4821226 -0.9743316 0.1950580
-C -2.2029500 0.6741760 -0.0119232
-H -0.3127480 0.2332894 2.1041381
-H -0.5715827 -1.8306951 0.7415934
-H -3.1985334 0.8887830 -0.1856001
-C -1.4200989 1.3646579 0.8118870
-H -1.6349199 2.1253684 1.4025610
-C -1.6958139 -0.4962585 -0.5912898
-H -1.3120487 -0.4087355 -1.7795385
-H -2.4889618 -1.3307040 -0.6140989
-22
--388.100848389     xinge                    runpoint      184     runisomer      10     324.545
-C 1.7904514 -0.7829960 0.6824212
-H 1.7212759 -1.4093910 1.5370893
-H 2.9545226 -0.6027549 0.1848614
-C 0.9765970 -0.2324794 -1.4550305
-H 0.9371400 -0.5011671 -2.4923246
-C 0.8409136 -1.3236006 -0.4541947
-H 0.8674597 -2.3825227 -1.0818696
-C 1.1884267 0.9616485 -0.8638486
-H 1.1884084 1.9849548 -1.3321829
-C 1.2533824 0.6808236 0.6727664
-H 1.7357568 1.6280405 1.0075975
-C -0.2361359 0.3995021 1.0593314
-C -0.4769559 -0.9848401 0.2030673
-C -2.1979114 0.6743120 -0.0102265
-H -0.3529980 0.2328359 1.9851406
-H -0.5422530 -1.8248655 0.8067136
-H -3.2084056 0.9506519 -0.1665306
-C -1.4230766 1.3582007 0.8010180
-H -1.5863472 2.1991653 1.4239887
-C -1.7082821 -0.4993161 -0.5907709
-H -1.3352205 -0.3616156 -1.8185113
-H -2.4824731 -1.2856496 -0.5879739
-22
--388.090866615     xinge                    runpoint      185     runisomer      10     298.077
-C 1.7987301 -0.7736292 0.6798341
-H 1.7261181 -1.4310834 1.5490960
-H 2.9297037 -0.6034218 0.2296901
-C 0.9703963 -0.2278131 -1.4529166
-H 0.9187694 -0.5283766 -2.4842701
-C 0.8468998 -1.3331716 -0.4595676
-H 0.8967712 -2.3429105 -1.0852279
-C 1.2004153 0.9669803 -0.8684681
-H 1.1828426 2.0034339 -1.2801494
-C 1.2504320 0.6717683 0.6693023
-H 1.7070719 1.6553723 1.0290604
-C -0.2422988 0.3982672 1.0582092
-C -0.4724732 -0.9929859 0.2113677
-C -2.1946767 0.6768746 -0.0081205
-H -0.3945750 0.2154669 1.9389736
-H -0.5292222 -1.8332948 0.8899698
-H -3.2292281 1.0170272 -0.1530499
-C -1.4240849 1.3499947 0.7899104
-H -1.5415161 2.2810075 1.4481694
-C -1.7194230 -0.5059182 -0.5938112
-H -1.3718995 -0.3169505 -1.8268850
-H -2.4756676 -1.2397104 -0.5657519
-22
--388.085210871     xinge                    runpoint      186     runisomer      10     289.609
-C 1.8099417 -0.7641228 0.6753251
-H 1.7343330 -1.4472934 1.5656375
-H 2.8819634 -0.6162226 0.2882290
-C 0.9652251 -0.2223867 -1.4515529
-H 0.8983085 -0.5497913 -2.4824804
-C 0.8533570 -1.3420046 -0.4663293
-H 0.9281637 -2.2885092 -1.0669697
-C 1.2121001 0.9716766 -0.8730831
-H 1.1787809 2.0118402 -1.2259854
-C 1.2463980 0.6643808 0.6650853
-H 1.6784562 1.6643090 1.0591087
-C -0.2466104 0.3982592 1.0496488
-C -0.4688982 -0.9997356 0.2204362
-C -2.1946981 0.6819970 -0.0060991
-H -0.4422556 0.1748808 1.9930349
-H -0.5309887 -1.8435605 0.9789694
-H -3.2488112 1.0818058 -0.1445789
-C -1.4226905 1.3423285 0.7802935
-H -1.4987709 2.3490575 1.4596359
-C -1.7284459 -0.5148021 -0.6001203
-H -1.4205598 -0.2782483 -1.8037772
-H -2.4797272 -1.2056096 -0.5487126
-22
--388.106771317     xinge                    runpoint      187     runisomer      10     336.772
-C 1.8230524 -0.7553272 0.6700276
-H 1.7454085 -1.4522904 1.5795194
-H 2.8233285 -0.6389083 0.3538101
-C 0.9610521 -0.2163928 -1.4512038
-H 0.8760033 -0.5634878 -2.4850307
-C 0.8601712 -1.3489582 -0.4735890
-H 0.9614309 -2.2317918 -1.0336342
-C 1.2233221 0.9754234 -0.8772456
-H 1.1763549 2.0139534 -1.1738250
-C 1.2413373 0.6590944 0.6605025
-H 1.6498727 1.6519255 1.0950056
-C -0.2496273 0.3983936 1.0380153
-C -0.4664165 -1.0059358 0.2306981
-C -2.1989523 0.6896094 -0.0046251
-H -0.4873221 0.1228100 2.0947663
-H -0.5453027 -1.8454159 1.0610928
-H -3.2584284 1.1395377 -0.1407607
-C -1.4183896 1.3365399 0.7731326
-H -1.4587486 2.3919268 1.4514746
-C -1.7348449 -0.5246681 -0.6092206
-H -1.4785653 -0.2486610 -1.7515018
-H -2.5042600 -1.1937777 -0.5370217
-22
--388.111749779     xinge                    runpoint      188     runisomer      10     350.129
-C 1.8358022 -0.7479682 0.6651989
-H 1.7582094 -1.4428699 1.5863622
-H 2.7795536 -0.6672776 0.4155465
-C 0.9578060 -0.2100709 -1.4521556
-H 0.8522402 -0.5676829 -2.4894440
-C 0.8671409 -1.3522637 -0.4799525
-H 0.9976769 -2.1932964 -0.9976415
-C 1.2339504 0.9778832 -0.8805248
-H 1.1754972 2.0149279 -1.1277159
-C 1.2353505 0.6559863 0.6558627
-H 1.6222414 1.6186112 1.1345743
-C -0.2520675 0.3974796 1.0273083
-C -0.4651882 -1.0120613 0.2423226
-C -2.2077772 0.6994801 -0.0039895
-H -0.5200958 0.0728266 2.1955596
-H -0.5695889 -1.8335285 1.1267757
-H -3.2538976 1.1865336 -0.1415374
-C -1.4108679 1.3332327 0.7688360
-H -1.4225517 2.4049827 1.4218494
-C -1.7391001 -0.5349495 -0.6202024
-H -1.5416937 -0.2302352 -1.6776605
-H -2.5488645 -1.2047631 -0.5305772
-22
--388.095227864     xinge                    runpoint      189     runisomer      10     312.187
-C 1.8450470 -0.7424850 0.6619285
-H 1.7709699 -1.4186109 1.5849023
-H 2.7860059 -0.6967202 0.4616881
-C 0.9553927 -0.2036731 -1.4546287
-H 0.8275180 -0.5611472 -2.4936383
-C 0.8739835 -1.3501072 -0.4839728
-H 1.0393756 -2.1946651 -0.9725421
-C 1.2438721 0.9788563 -0.8825664
-H 1.1760278 2.0193045 -1.0908726
-C 1.2286045 0.6547852 0.6513783
-H 1.5973124 1.5679837 1.1764925
-C -0.2542055 0.3948684 1.0191471
-C -0.4653604 -1.0182797 0.2552275
-C -2.2208680 0.7112886 -0.0042251
-H -0.5367018 0.0323148 2.2744441
-H -0.6012502 -1.8065145 1.1698578
-H -3.2350903 1.2211625 -0.1471071
-C -1.4001406 1.3324693 0.7673592
-H -1.3911180 2.3878166 1.3718353
-C -1.7427290 -0.5459848 -0.6312643
-H -1.6036966 -0.2220325 -1.5996371
-H -2.6026345 -1.2299331 -0.5298825
-22
--388.086840418     xinge                    runpoint      190     runisomer      10     292.303
-C 1.8497421 -0.7387797 0.6603376
-H 1.7813997 -1.3816992 1.5769121
-H 2.8528307 -0.7255812 0.4893371
-C 0.9537124 -0.1974158 -1.4587225
-H 0.8023567 -0.5434753 -2.4965088
-C 0.8806012 -1.3423530 -0.4852432
-H 1.0869390 -2.2385585 -0.9605002
-C 1.2529876 0.9784405 -0.8831292
-H 1.1778494 2.0288478 -1.0652633
-C 1.2213043 0.6549203 0.6471308
-H 1.5775926 1.5066891 1.2207180
-C -0.2560705 0.3902647 1.0139566
-C -0.4670879 -1.0245268 0.2691109
-C -2.2372932 0.7246424 -0.0050904
-H -0.5365622 0.0046026 2.3245154
-H -0.6378849 -1.7658208 1.1873412
-H -3.2057570 1.2441012 -0.1579690
-C -1.3865899 1.3337830 0.7681870
-H -1.3650177 2.3444089 1.3051896
-C -1.7475072 -0.5586491 -0.6394881
-H -1.6572177 -0.2175839 -1.5477566
-H -2.6524410 -1.2591080 -0.5356293
-22
--388.098023572     xinge                    runpoint      191     runisomer      10     317.602
-C 1.8522767 -0.7364211 0.6596096
-H 1.7871791 -1.3366285 1.5670017
-H 2.9494371 -0.7535378 0.5040562
-C 0.9526802 -0.1914385 -1.4643856
-H 0.7771992 -0.5151964 -2.4981659
-C 0.8872960 -1.3309486 -0.4844756
-H 1.1357606 -2.3041836 -0.9514865
-C 1.2612015 0.9770723 -0.8820840
-H 1.1810827 2.0417709 -1.0516840
-C 1.2136667 0.6556606 0.6430656
-H 1.5659754 1.4432350 1.2685441
-C -0.2576270 0.3835538 1.0117690
-C -0.4705106 -1.0305107 0.2834413
-C -2.2555283 0.7390146 -0.0061326
-H -0.5202480 -0.0088886 2.3439358
-H -0.6774965 -1.7155127 1.1797518
-H -3.1737972 1.2588007 -0.1750932
-C -1.3709263 1.3359871 0.7702675
-H -1.3442105 2.2863265 1.2296746
-C -1.7546719 -0.5737643 -0.6420959
-H -1.6974886 -0.2078499 -1.5512834
-H -2.6888043 -1.2851977 -0.5479173
-22
--388.108066199     xinge                    runpoint      192     runisomer      10     341.7
-C 1.8552761 -0.7349356 0.6587866
-H 1.7866937 -1.2895391 1.5619581
-H 3.0419062 -0.7790773 0.5107782
-C 0.9522520 -0.1857842 -1.4714006
-H 0.7523221 -0.4777191 -2.4998895
-C 0.8944793 -1.3182005 -0.4824252
-H 1.1795651 -2.3674570 -0.9358473
-C 1.2684264 0.9753805 -0.8793954
-H 1.1860336 2.0539553 -1.0500969
-C 1.2059675 0.6563673 0.6390915
-H 1.5646955 1.3851825 1.3213533
-C -0.2588290 0.3747172 1.0125433
-C -0.4756737 -1.0356791 0.2973776
-C -2.2736264 0.7536843 -0.0068000
-H -0.4886653 -0.0076769 2.3324215
-H -0.7189829 -1.6628891 1.1524696
-H -3.1505446 1.2714923 -0.2000782
-C -1.3541049 1.3368128 0.7719729
-H -1.3276641 2.2380873 1.1586950
-C -1.7646683 -0.5910147 -0.6391847
-H -1.7247021 -0.1938562 -1.6065208
-H -2.7067657 -1.3046658 -0.5659658
-22
--388.102965193     xinge                    runpoint      193     runisomer      10     330.617
-C 1.8600742 -0.7338686 0.6570686
-H 1.7793453 -1.2466140 1.5687796
-H 3.1108789 -0.8004953 0.5120777
-C 0.9524286 -0.1804043 -1.4794049
-H 0.7277990 -0.4330668 -2.5037228
-C 0.9023807 -1.3057684 -0.4794479
-H 1.2137423 -2.4126245 -0.9093658
-C 1.2745933 0.9739843 -0.8751182
-H 1.1930231 2.0610118 -1.0598916
-C 1.1986146 0.6567510 0.6353017
-H 1.5739455 1.3360970 1.3780485
-C -0.2596138 0.3638098 1.0162632
-C -0.4824249 -1.0391709 0.3096462
-C -2.2897311 0.7678399 -0.0066065
-H -0.4429422 0.0080950 2.2902732
-H -0.7631024 -1.6191962 1.1172935
-H -3.1464779 1.2889679 -0.2346793
-C -1.3371802 1.3332741 0.7715167
-H -1.3133793 2.2338637 1.1076701
-C -1.7774830 -0.6090431 -0.6331947
-H -1.7407449 -0.1864005 -1.6830376
-H -2.7050653 -1.3167369 -0.5882975
-22
--388.095233971     xinge                    runpoint      194     runisomer      10     314.784
-C 1.8670726 -0.7329325 0.6540511
-H 1.7654848 -1.2115496 1.5907499
-H 3.1476358 -0.8165881 0.5093904
-C 0.9532487 -0.1751918 -1.4879583
-H 0.7035883 -0.3834530 -2.5115851
-C 0.9110232 -1.2946870 -0.4756471
-H 1.2357272 -2.4317690 -0.8717279
-C 1.2796613 0.9733247 -0.8694044
-H 1.2022359 2.0598679 -1.0800285
-C 1.1921579 0.6569043 0.6320860
-H 1.5914079 1.2952985 1.4337092
-C -0.2598497 0.3509544 1.0228783
-C -0.4903770 -1.0399677 0.3186788
-C -2.3028536 0.7809418 -0.0053615
-H -0.3847272 0.0374877 2.2190904
-H -0.8129632 -1.5979363 1.0906192
-H -3.1638055 1.3139440 -0.2790377
-C -1.3210876 1.3243811 0.7682145
-H -1.2996038 2.2860068 1.0802593
-C -1.7928075 -0.6265107 -0.6263264
-H -1.7472379 -0.1939979 -1.7541433
-H -2.6857971 -1.3229921 -0.6130603
-22
--388.105480376     xinge                    runpoint      195     runisomer      10     338.8
-C 1.8761914 -0.7321173 0.6499464
-H 1.7464084 -1.1842194 1.6243444
-H 3.1489123 -0.8266028 0.5036811
-C 0.9547646 -0.1700192 -1.4966467
-H 0.6797938 -0.3308954 -2.5241454
-C 0.9202746 -1.2855735 -0.4710496
-H 1.2444240 -2.4221269 -0.8246504
-C 1.2836139 0.9736038 -0.8624928
-H 1.2136466 2.0495046 -1.1091431
-C 1.1871892 0.6570777 0.6299753
-H 1.6133082 1.2604506 1.4813158
-C -0.2592862 0.3363963 1.0320108
-C -0.4991680 -1.0375083 0.3234793
-C -2.3131432 0.7929236 -0.0032899
-H -0.3167486 0.0779306 2.1250193
-H -0.8711110 -1.6076244 1.0833283
-H -3.1940300 1.3429131 -0.3300104
-C -1.3065453 1.3126313 0.7627128
-H -1.2855285 2.3672063 1.0659874
-C -1.8099530 -0.6423554 -0.6198610
-H -1.7457002 -0.2197130 -1.8048926
-H -2.6548847 -1.3276663 -0.6382790
-22
--388.119596668     xinge                    runpoint      196     runisomer      10     372.185
-C 1.8870501 -0.7315631 0.6454425
-H 1.7242885 -1.1621947 1.6608797
-H 3.1147956 -0.8301225 0.4956515
-C 0.9570170 -0.1647644 -1.5051641
-H 0.6569592 -0.2770891 -2.5401027
-C 0.9298892 -1.2786937 -0.4656863
-H 1.2398859 -2.3849061 -0.7710891
-C 1.2864608 0.9747768 -0.8546904
-H 1.2270117 2.0310687 -1.1456696
-C 1.1842257 0.6574798 0.6293881
-H 1.6358737 1.2299184 1.5146190
-C -0.2575942 0.3207020 1.0422174
-C -0.5089266 -1.0322980 0.3244656
-C -2.3213213 0.8039682 -0.0008955
-H -0.2430902 0.1233712 2.0269256
-H -0.9340484 -1.6444792 1.0909457
-H -3.2242263 1.3695431 -0.3820432
-C -1.2940867 1.3010595 0.7557484
-H -1.2706608 2.4441463 1.0547588
-C -1.8278175 -0.6555927 -0.6144511
-H -1.7376341 -0.2630835 -1.8282670
-H -2.6222877 -1.3379813 -0.6621636
-22
--388.116704947     xinge                    runpoint      197     runisomer      10     364.104
-C 1.8989468 -0.7313597 0.6413276
-H 1.7018121 -1.1431316 1.6910151
-H 3.0494194 -0.8271276 0.4856819
-C 0.9600172 -0.1593262 -1.5133109
-H 0.6361373 -0.2235539 -2.5564630
-C 0.9394828 -1.2738679 -0.4595654
-H 1.2235565 -2.3262339 -0.7152627
-C 1.2882352 0.9766051 -0.8463391
-H 1.2419235 2.0074821 -1.1879704
-C 1.1836547 0.6582033 0.6304855
-H 1.6561643 1.2034966 1.5297991
-C -0.2546450 0.3048843 1.0499906
-C -0.5201890 -1.0255660 0.3229262
-C -2.3280742 0.8141990 0.0012674
-H -0.1670062 0.1632826 1.9674495
-H -0.9929870 -1.6962658 1.1001522
-H -3.2437105 1.3886808 -0.4294743
-C -1.2840505 1.2914995 0.7477477
-H -1.2546811 2.4970006 1.0416793
-C -1.8451276 -0.6653212 -0.6103652
-H -1.7244255 -0.3217447 -1.8216333
-H -2.5995016 -1.3625685 -0.6833585
-22
--388.099829447     xinge                    runpoint      198     runisomer      10     327.03
-C 1.9105839 -0.7314335 0.6382564
-H 1.6816689 -1.1258536 1.7079445
-H 2.9646381 -0.8183230 0.4733408
-C 0.9637533 -0.1536305 -1.5209360
-H 0.6186531 -0.1718312 -2.5696564
-C 0.9484770 -1.2701862 -0.4526093
-H 1.1990486 -2.2602602 -0.6630573
-C 1.2889954 0.9787507 -0.8378036
-H 1.2579072 1.9825231 -1.2343479
-C 1.1857259 0.6592415 0.6331305
-H 1.6723542 1.1822548 1.5258608
-C -0.2509117 0.2898211 1.0515669
-C -0.5334000 -1.0185424 0.3200289
-C -2.3338320 0.8235791 0.0027285
-H -0.0866552 0.1897440 1.9917687
-H -1.0395008 -1.7507157 1.0999740
-H -3.2462398 1.3976831 -0.4679698
-C -1.2765551 1.2847740 0.7389941
-H -1.2374950 2.5169479 1.0250496
-C -1.8610233 -0.6711239 -0.6076229
-H -1.7072293 -0.3920406 -1.7854644
-H -2.5931136 -1.4061729 -0.7005575
-22
--388.101773082     xinge                    runpoint      199     runisomer      10     326.435
-C 1.9195684 -0.7315241 0.6367902
-H 1.6662972 -1.1103285 1.7081784
-H 2.8863591 -0.8056786 0.4560579
-C 0.9682049 -0.1476403 -1.5278608
-H 0.6056978 -0.1235442 -2.5767863
-C 0.9560658 -1.2657668 -0.4446319
-H 1.1726013 -2.2119425 -0.6218971
-C 1.2888257 0.9809088 -0.8294722
-H 1.2745161 1.9595019 -1.2828413
-C 1.1905327 0.6605022 0.6369244
-H 1.6839928 1.1683213 1.5045797
-C -0.2466356 0.2755355 1.0486150
-C -0.5486965 -1.0121875 0.3164967
-C -2.3387676 0.8319278 0.0031371
-H -0.0044166 0.2061051 2.0809912
-H -1.0682160 -1.7990118 1.0848738
-H -3.2297546 1.3962187 -0.4949486
-C -1.2715361 1.2811337 0.7297171
-H -1.2192048 2.5013020 1.0046240
-C -1.8754922 -0.6735125 -0.6060179
-H -1.6867882 -0.4690387 -1.7241165
-H -2.6003433 -1.4645933 -0.7116393
-22
--388.102003722     xinge                    runpoint      200     runisomer      10     326.562
-C 1.9225457 -0.7312508 0.6375040
-H 1.6576650 -1.0973954 1.6914321
-H 2.8533899 -0.7921774 0.4279509
-C 0.9733560 -0.1413536 -1.5338371
-H 0.5979940 -0.0803127 -2.5764608
-C 0.9614615 -1.2585045 -0.4355429
-H 1.1503741 -2.2083012 -0.5980952
-C 1.2878269 0.9829170 -0.8217691
-H 1.2913821 1.9401336 -1.3308538
-C 1.1979270 0.6617801 0.6413011
-H 1.6922918 1.1647977 1.4705658
-C -0.2413460 0.2620688 1.0453880
-C -0.5659419 -1.0071915 0.3127149
-C -2.3428049 0.8389393 0.0022719
-H 0.0683434 0.2166990 2.1852154
-H -1.0765628 -1.8356426 1.0534299
-H -3.1959852 1.3860383 -0.5098224
-C -1.2687756 1.2804373 0.7201282
-H -1.2000534 2.4515675 0.9809768
-C -1.8891026 -0.6737244 -0.6048685
-H -1.6629221 -0.5465201 -1.6485574
-H -2.6129950 -1.5269703 -0.7139286
-22
--388.096148412     xinge                    runpoint      201     runisomer      10     315.583
-C 1.9180287 -0.7303562 0.6405286
-H 1.6568423 -1.0887646 1.6609897
-H 2.8846365 -0.7791468 0.3850591
-C 0.9791974 -0.1348013 -1.5385347
-H 0.5956224 -0.0436026 -2.5691154
-C 0.9643727 -1.2483149 -0.4257383
-H 1.1328287 -2.2521896 -0.5922276
-C 1.2861062 0.9847869 -0.8151549
-H 1.3081714 1.9243734 -1.3750108
-C 1.2074823 0.6627752 0.6455892
-H 1.7000573 1.1755419 1.4311057
-C -0.2347970 0.2498031 1.0442837
-C -0.5847931 -1.0039751 0.3088977
-C -2.3455754 0.8441594 0.0000898
-H 0.1227766 0.2226454 2.2751906
-H -1.0640811 -1.8577942 1.0069015
-H -3.1506281 1.3711536 -0.5145234
-C -1.2679356 1.2820479 0.7103963
-H -1.1802786 2.3745731 0.9556980
-C -1.9025672 -0.6730939 -0.6026547
-H -1.6334034 -0.6179250 -1.5793458
-H -2.6238034 -1.5820640 -0.7054777
-22
--388.100837166     xinge                    runpoint      202     runisomer      10     322.918
-C 1.9086274 -0.7287483 0.6447747
-H 1.6633892 -1.0872309 1.6245038
-H 2.9530043 -0.7654309 0.3339094
-C 0.9857293 -0.1280434 -1.5415608
-H 0.5980014 -0.0145814 -2.5569218
-C 0.9649057 -1.2374612 -0.4160781
-H 1.1159831 -2.3184059 -0.5995046
-C 1.2837830 0.9866412 -0.8100784
-H 1.3245158 1.9112356 -1.4115459
-C 1.2186047 0.6631786 0.6491162
-H 1.7107403 1.2042557 1.3944195
-C -0.2271655 0.2391930 1.0461184
-C -0.6047269 -1.0026589 0.3051509
-C -2.3463789 0.8469684 -0.0032101
-H 0.1551147 0.2240147 2.3395259
-H -1.0322106 -1.8654388 0.9487315
-H -3.1036429 1.3581452 -0.5141454
-C -1.2686509 1.2845025 0.7005395
-H -1.1595988 2.2866936 0.9323125
-C -1.9165664 -0.6725456 -0.5973945
-H -1.5937793 -0.6789658 -1.5415866
-H -2.6287271 -1.6216603 -0.6857137
-22
--388.093319724     xinge                    runpoint      203     runisomer      10     303.523
-C 1.8978878 -0.7262242 0.6484750
-H 1.6755003 -1.0966870 1.5936911
-H 3.0220393 -0.7504674 0.2852954
-C 0.9929551 -0.1212024 -1.5425042
-H 0.6040355 0.0059968 -2.5433506
-C 0.9631193 -1.2282908 -0.4074878
-H 1.0971057 -2.3798934 -0.6143336
-C 1.2809894 0.9886166 -0.8068978
-H 1.3400046 1.8998711 -1.4370718
-C 1.2307870 0.6628595 0.6514852
-H 1.7261850 1.2522465 1.3658431
-C -0.2188468 0.2305911 1.0510486
-C -0.6250100 -1.0029634 0.3014287
-C -2.3443366 0.8466654 -0.0072121
-H 0.1644648 0.2208236 2.3743154
-H -0.9846039 -1.8624689 0.8849317
-H -3.0675284 1.3552485 -0.5162715
-C -1.2706718 1.2851459 0.6903013
-H -1.1360161 2.2185104 0.9174555
-C -1.9313436 -0.6724595 -0.5883882
-H -1.5427132 -0.7289913 -1.5446254
-H -2.6264769 -1.6408918 -0.6552054
-22
--388.073098109     xinge                    runpoint      204     runisomer      10     255.212
-C 1.8880994 -0.7225103 0.6501678
-H 1.6912128 -1.1208721 1.5800837
-H 3.0703152 -0.7348765 0.2466312
-C 1.0008536 -0.1144758 -1.5410255
-H 0.6124638 0.0177991 -2.5322832
-C 0.9589597 -1.2221492 -0.4007492
-H 1.0757716 -2.4202384 -0.6324498
-C 1.2778634 0.9908048 -0.8058047
-H 1.3542436 1.8902702 -1.4493119
-C 1.2438125 0.6620738 0.6527983
-H 1.7446250 1.3159486 1.3449042
-C -0.2102883 0.2241765 1.0590295
-C -0.6446994 -1.0040505 0.2974311
-C -2.3389478 0.8427851 -0.0116175
-H 0.1511650 0.2132207 2.3780993
-H -0.9273605 -1.8585284 0.8246818
-H -3.0512218 1.3684604 -0.5269287
-C -1.2738701 1.2810803 0.6793291
-H -1.1057141 2.2040703 0.9187800
-C -1.9462667 -0.6729889 -0.5769744
-H -1.4877459 -0.7678797 -1.5731950
-H -2.6177601 -1.6378495 -0.6152743
-22
--388.065448828     xinge                    runpoint      205     runisomer      10     236.455
-C 1.8803759 -0.7175918 0.6493765
-H 1.7101183 -1.1602764 1.5871180
-H 3.0886786 -0.7196512 0.2214892
-C 1.0093356 -0.1081309 -1.5369784
-H 0.6223716 0.0207863 -2.5267359
-C 0.9523711 -1.2195323 -0.3964660
-H 1.0527013 -2.4318625 -0.6509362
-C 1.2745478 0.9932307 -0.8067582
-H 1.3669442 1.8835352 -1.4475564
-C 1.2576914 0.6614631 0.6535127
-H 1.7615297 1.3871867 1.3269014
-C -0.2019199 0.2199494 1.0699377
-C -0.6627960 -1.0045823 0.2926438
-C -2.3307221 0.8354693 -0.0167217
-H 0.1161810 0.2015138 2.3503707
-H -0.8676401 -1.8685284 0.7790504
-H -3.0533976 1.3965615 -0.5453780
-C -1.2777175 1.2722783 0.6679729
-H -1.0686673 2.2446459 0.9360995
-C -1.9602390 -0.6741841 -0.5649238
-H -1.4402784 -0.7945948 -1.6062358
-H -2.6050981 -1.6137235 -0.5678385
-22
--388.077274127     xinge                    runpoint      206     runisomer      10     264.771
-C 1.8751558 -0.7119364 0.6467150
-H 1.7333615 -1.2100715 1.6070825
-H 3.0743797 -0.7057471 0.2110507
-C 1.0182043 -0.1024820 -1.5305058
-H 0.6336658 0.0150462 -2.5276713
-C 0.9433588 -1.2203893 -0.3950603
-H 1.0289711 -2.4126130 -0.6679112
-C 1.2711859 0.9958671 -0.8094631
-H 1.3779858 1.8818142 -1.4327802
-C 1.2724071 0.6618079 0.6541029
-H 1.7723890 1.4563017 1.3068994
-C -0.1941579 0.2177871 1.0835211
-C -0.6785739 -1.0035060 0.2868208
-C -2.3210102 0.8254023 -0.0233465
-H 0.0612750 0.1861795 2.2921682
-H -0.8099844 -1.9037097 0.7551134
-H -3.0643349 1.4316496 -0.5649380
-C -1.2810196 1.2616188 0.6574009
-H -1.0318568 2.3081419 0.9600327
-C -1.9721990 -0.6757942 -0.5533525
-H -1.4091955 -0.8085822 -1.6299108
-H -2.5932575 -1.5736964 -0.5151870
-22
--388.093334682     xinge                    runpoint      207     runisomer      10     305.923
-C 1.8725589 -0.7063335 0.6432521
-H 1.7617829 -1.2621202 1.6274905
-H 3.0283978 -0.6940477 0.2149801
-C 1.0271562 -0.0978746 -1.5220689
-H 0.6471686 0.0007637 -2.5336273
-C 0.9320155 -1.2242419 -0.3967390
-H 1.0057569 -2.3644970 -0.6824865
-C 1.2679143 0.9986615 -0.8134050
-H 1.3874283 1.8878981 -1.4073674
-C 1.2877607 0.6637788 0.6548755
-H 1.7745518 1.5150839 1.2820536
-C -0.1874620 0.2175370 1.0991020
-C -0.6916619 -1.0011160 0.2804862
-C -2.3112306 0.8134206 -0.0323092
-H -0.0101652 0.1677719 2.2092497
-H -0.7552182 -1.9594110 0.7502559
-H -3.0735018 1.4643768 -0.5784769
-C -1.2825707 1.2517480 0.6487408
-H -1.0028960 2.3653224 0.9813381
-C -1.9811886 -0.6771365 -0.5428039
-H -1.3997877 -0.8103548 -1.6375225
-H -2.5896757 -1.5276715 -0.4593732
-22
--388.104944450     xinge                    runpoint      208     runisomer      10     334.841
-C 1.8724277 -0.7015928 0.6399122
-H 1.7948564 -1.3085448 1.6382002
-H 2.9557538 -0.6853958 0.2313161
-C 1.0358289 -0.0946677 -1.5123525
-H 0.6642397 -0.0216408 -2.5414593
-C 0.9185033 -1.2301012 -0.4014320
-H 0.9843367 -2.2949227 -0.6952308
-C 1.2648614 1.0015988 -0.8179460
-H 1.3954214 1.9043101 -1.3743599
-C 1.3033398 0.6678000 0.6559916
-H 1.7675441 1.5580558 1.2518640
-C -0.1824119 0.2190811 1.1149055
-C -0.7017057 -0.9987309 0.2746319
-C -2.3023415 0.8002806 -0.0440471
-H -0.0920865 0.1464667 2.1198267
-H -0.7042396 -2.0189204 0.7559427
-H -3.0738790 1.4875552 -0.5816828
-C -1.2816086 1.2440817 0.6426730
-H -0.9863789 2.4007827 0.9946327
-C -1.9863969 -0.6772941 -0.5335801
-H -1.4146663 -0.8012678 -1.6266797
-H -2.6031253 -1.4881304 -0.4014556
-22
--388.104212024     xinge                    runpoint      209     runisomer      10     332.103
-C 1.8740231 -0.6983578 0.6373943
-H 1.8309925 -1.3436586 1.6337295
-H 2.8687123 -0.6805295 0.2551905
-C 1.0438647 -0.0932007 -1.5021201
-H 0.6861734 -0.0513600 -2.5476533
-C 0.9030151 -1.2362023 -0.4086883
-H 0.9662220 -2.2201081 -0.7093430
-C 1.2621508 1.0047819 -0.8224653
-H 1.4020133 1.9319141 -1.3364231
-C 1.3185501 0.6739811 0.6575396
-H 1.7527598 1.5827923 1.2177567
-C -0.1795883 0.2224690 1.1272423
-C -0.7082213 -0.9975806 0.2701179
-C -2.2946871 0.7866472 -0.0585273
-H -0.1770486 0.1205677 2.0641874
-H -0.6596984 -2.0665654 0.7646587
-H -3.0624016 1.4969336 -0.5733404
-C -1.2778879 1.2391647 0.6394361
-H -0.9843235 2.4083222 0.9974684
-C -1.9875252 -0.6757578 -0.5258433
-H -1.4543309 -0.7832616 -1.5979029
-H -2.6387410 -1.4628484 -0.3418274
-22
--388.092865250     xinge                    runpoint      210     runisomer      10     307.27
-C 1.8755165 -0.6970679 0.6364425
-H 1.8680796 -1.3642385 1.6127487
-H 2.7921825 -0.6798418 0.2764852
-C 1.0509709 -0.0937413 -1.4920726
-H 0.7137146 -0.0871818 -2.5494909
-C 0.8857387 -1.2398945 -0.4176086
-H 0.9533299 -2.1668862 -0.7318628
-C 1.2599107 1.0084942 -0.8264766
-H 1.4069457 1.9687423 -1.2951532
-C 1.3326829 0.6820708 0.6595372
-H 1.7331339 1.5901766 1.1828516
-C -0.1790325 0.2279586 1.1322939
-C -0.7107276 -0.9983697 0.2674377
-C -2.2880279 0.7731269 -0.0752675
-H -0.2627264 0.0859941 2.0844565
-H -0.6246909 -2.0929717 0.7720863
-H -3.0394149 1.4910797 -0.5547602
-C -1.2716206 1.2370251 0.6388878
-H -0.9970996 2.3867389 0.9891896
-C -1.9852377 -0.6729592 -0.5193916
-H -1.5168987 -0.7588546 -1.5551702
-H -2.6927101 -1.4487554 -0.2822081
-22
--388.096865723     xinge                    runpoint      211     runisomer      10     316.672
-C 1.8741300 -0.6979296 0.6379335
-H 1.9038387 -1.3695024 1.5773662
-H 2.7617204 -0.6831598 0.2800987
-C 1.0569545 -0.0964064 -1.4827387
-H 0.7468435 -0.1276318 -2.5457319
-C 0.8668708 -1.2387722 -0.4271618
-H 0.9475400 -2.1601448 -0.7706157
-C 1.2582719 1.0131472 -0.8296667
-H 1.4096426 2.0100891 -1.2512941
-C 1.3450183 0.6914264 0.6618327
-H 1.7128810 1.5848913 1.1519797
-C -0.1805344 0.2353375 1.1313289
-C -0.7088951 -1.0013623 0.2667334
-C -2.2816336 0.7602210 -0.0934023
-H -0.3491801 0.0441671 2.1641632
-H -0.6016318 -2.0941252 0.7763707
-H -3.0085360 1.4715670 -0.5294333
-C -1.2633894 1.2373075 0.6405531
-H -1.0237492 2.3387399 0.9706041
-C -1.9810351 -0.6698797 -0.5133584
-H -1.5972066 -0.7313434 -1.5083050
-H -2.7541607 -1.4361765 -0.2264365
-22
--388.116441039     xinge                    runpoint      212     runisomer      10     365.183
-C 1.8686600 -0.7008286 0.6419217
-H 1.9360121 -1.3614547 1.5332221
-H 2.7934610 -0.6901498 0.2576797
-C 1.0617319 -0.1010889 -1.4744185
-H 0.7848075 -0.1711633 -2.5368486
-C 0.8467611 -1.2329337 -0.4370213
-H 0.9487921 -2.1968158 -0.8246535
-C 1.2573387 1.0191206 -0.8318520
-H 1.4094558 2.0499993 -1.2055410
-C 1.3548923 0.7010362 0.6640727
-H 1.6971292 1.5754776 1.1314481
-C -0.1844395 0.2438069 1.1283086
-C -0.7026134 -1.0064833 0.2678728
-C -2.2743811 0.7481909 -0.1117698
-H -0.4297233 0.0032187 2.2560930
-H -0.5918971 -2.0698766 0.7772730
-H -2.9769161 1.4435824 -0.5028798
-C -1.2540447 1.2391591 0.6436872
-H -1.0616901 2.2728148 0.9444945
-C -1.9766719 -0.6673581 -0.5060780
-H -1.6866264 -0.7047770 -1.4755694
-H -2.8116920 -1.4168396 -0.1787049
-22
--388.131523933     xinge                    runpoint      213     runisomer      10     401.365
-C 1.8613094 -0.7052532 0.6467417
-H 1.9628236 -1.3456253 1.4900597
-H 2.8620550 -0.7005967 0.2178323
-C 1.0653117 -0.1074303 -1.4671870
-H 0.8263559 -0.2163164 -2.5248933
-C 0.8259750 -1.2246087 -0.4476119
-H 0.9543668 -2.2504059 -0.8835756
-C 1.2571506 1.0265874 -0.8329293
-H 1.4059807 2.0831219 -1.1591782
-C 1.3617772 0.7097405 0.6658224
-H 1.6908182 1.5720222 1.1275834
-C -0.1911063 0.2526740 1.1256425
-C -0.6920369 -1.0133058 0.2704803
-C -2.2649156 0.7369974 -0.1290797
-H -0.4972290 -0.0302214 2.3316157
-H -0.5957158 -2.0238970 0.7761188
-H -2.9547237 1.4157155 -0.4818931
-C -1.2446316 1.2408843 0.6472911
-H -1.1062481 2.2076994 0.9168218
-C -1.9735084 -0.6658970 -0.4956529
-H -1.7768389 -0.6830241 -1.4783640
-H -2.8571513 -1.3868158 -0.1417748
-22
--388.123135861     xinge                    runpoint      214     runisomer      10     382.284
-C 1.8548014 -0.7103667 0.6500793
-H 1.9839010 -1.3308760 1.4608673
-H 2.9337238 -0.7139446 0.1739829
-C 1.0677742 -0.1148513 -1.4609531
-H 0.8700780 -0.2617858 -2.5129374
-C 0.8051480 -1.2159225 -0.4592879
-H 0.9607830 -2.2969600 -0.9369651
-C 1.2576676 1.0354120 -0.8328437
-H 1.3992491 2.1060359 -1.1142299
-C 1.3654326 0.7167261 0.6668365
-H 1.6965538 1.5803219 1.1436718
-C -0.2005349 0.2615025 1.1242700
-C -0.6775841 -1.0209326 0.2738883
-C -2.2520507 0.7265389 -0.1442007
-H -0.5477588 -0.0528056 2.3796472
-H -0.6120390 -1.9652150 0.7767126
-H -2.9515603 1.3964771 -0.4721312
-C -1.2362116 1.2398634 0.6501578
-H -1.1516686 2.1739549 0.8968295
-C -1.9719982 -0.6658169 -0.4817097
-H -1.8657632 -0.6686472 -1.5211151
-H -2.8860426 -1.3457904 -0.1163955
-22
--388.104167679     xinge                    runpoint      215     runisomer      10     336.727
-C 1.8505514 -0.7153318 0.6501524
-H 2.0002468 -1.3258529 1.4570066
-H 2.9881596 -0.7293931 0.1350433
-C 1.0692333 -0.1226241 -1.4555789
-H 0.9147446 -0.3063597 -2.5040419
-C 0.7848576 -1.2082006 -0.4719893
-H 0.9651640 -2.3231940 -0.9784472
-C 1.2587826 1.0451552 -0.8315739
-H 1.3897677 2.1178768 -1.0732710
-C 1.3659984 0.7219460 0.6672935
-H 1.7130287 1.5971749 1.1774479
-C -0.2124137 0.2699863 1.1245109
-C -0.6598745 -1.0278820 0.2770994
-C -2.2353762 0.7171511 -0.1565257
-H -0.5796346 -0.0631384 2.3969021
-H -0.6387081 -1.9098438 0.7866225
-H -2.9699057 1.3878953 -0.4749487
-C -1.2294806 1.2341992 0.6513739
-H -1.1951273 2.1951265 0.8914375
-C -1.9720350 -0.6673093 -0.4660539
-H -1.9544866 -0.6632002 -1.5837863
-H -2.8969323 -1.2959178 -0.1015063
-22
--388.096402335     xinge                    runpoint      216     runisomer      10     315.635
-C 1.8490689 -0.7198555 0.6463577
-H 2.0123703 -1.3326281 1.4803137
-H 3.0161239 -0.7461276 0.1056940
-C 1.0698096 -0.1299607 -1.4510103
-H 0.9595198 -0.3487233 -2.5000082
-C 0.7655870 -1.2022320 -0.4853402
-H 0.9654341 -2.3234918 -1.0049242
-C 1.2603445 1.0551250 -0.8291182
-H 1.3784590 2.1204845 -1.0391067
-C 1.3638717 0.7259350 0.6677146
-H 1.7359802 1.6129881 1.2221649
-C -0.2261952 0.2778289 1.1265111
-C -0.6396036 -1.0324476 0.2789499
-C -2.2154993 0.7097204 -0.1660739
-H -0.5922815 -0.0606940 2.3829144
-H -0.6735427 -1.8767448 0.8157944
-H -3.0025603 1.3836984 -0.4870594
-C -1.2247131 1.2252431 0.6509402
-H -1.2374147 2.2583566 0.8979492
-C -1.9734889 -0.6704117 -0.4509426
-H -2.0411981 -0.6675322 -1.6421588
-H -2.8913049 -1.2413301 -0.0945889
-22
--388.097724338     xinge                    runpoint      217     runisomer      10     318.143
-C 1.8505600 -0.7243273 0.6392713
-H 2.0189073 -1.3452379 1.5212562
-H 3.0140696 -0.7633674 0.0882791
-C 1.0696199 -0.1361074 -1.4473527
-H 1.0039345 -0.3872495 -2.5005856
-C 0.7477331 -1.1985056 -0.4988103
-H 0.9601880 -2.2968035 -1.0153607
-C 1.2621846 1.0644729 -0.8254926
-H 1.3665135 2.1180592 -1.0144239
-C 1.3595049 0.7292800 0.6686958
-H 1.7605059 1.6181378 1.2699468
-C -0.2411614 0.2847238 1.1303694
-C -0.6174669 -1.0339322 0.2788455
-C -2.1935982 0.7052065 -0.1732517
-H -0.5857267 -0.0453836 2.3385306
-H -0.7150269 -1.8734249 0.8682441
-H -3.0377530 1.3749712 -0.5034618
-C -1.2221943 1.2161839 0.6493324
-H -1.2780706 2.3307148 0.9090532
-C -1.9760867 -0.6749609 -0.4379617
-H -2.1219854 -0.6816633 -1.6811387
-H -2.8742670 -1.1881410 -0.0916729
-22
--388.100515723     xinge                    runpoint      218     runisomer      10     325.341
-C 1.8550477 -0.7293368 0.6299605
-H 2.0177807 -1.3553043 1.5660643
-H 2.9816208 -0.7803655 0.0837776
-C 1.0687839 -0.1404179 -1.4448483
-H 1.0476453 -0.4199879 -2.5037054
-C 0.7316367 -1.1972497 -0.5118173
-H 0.9486817 -2.2457265 -1.0103928
-C 1.2641442 1.0723339 -0.8207365
-H 1.3551682 2.1159968 -1.0014178
-C 1.3532767 0.7323115 0.6707095
-H 1.7825888 1.6065506 1.3141822
-C -0.2564824 0.2904049 1.1360561
-C -0.5943658 -1.0332898 0.2773780
-C -2.1709040 0.7041806 -0.1786221
-H -0.5607331 -0.0177176 2.2666351
-H -0.7600516 -1.8882964 0.9350758
-H -3.0650345 1.3555084 -0.5199333
-C -1.2222382 1.2095674 0.6469298
-H -1.3149795 2.3876595 0.9195999
-C -1.9791704 -0.6805336 -0.4280942
-H -2.1930099 -0.7049743 -1.6940271
-H -2.8552509 -1.1442339 -0.0871319
-22
--388.102662384     xinge                    runpoint      219     runisomer      10     330.924
-C 1.8622321 -0.7352640 0.6194355
-H 2.0077668 -1.3568459 1.6033590
-H 2.9216365 -0.7964681 0.0917448
-C 1.0674365 -0.1424052 -1.4437583
-H 1.0901810 -0.4449105 -2.5065487
-C 0.7175730 -1.1982594 -0.5237320
-H 0.9312044 -2.1778106 -0.9929678
-C 1.2661012 1.0780348 -0.8149264
-H 1.3454485 2.1186929 -1.0014128
-C 1.3454749 0.7350622 0.6740373
-H 1.7995355 1.5761064 1.3503303
-C -0.2712293 0.2947729 1.1430632
-C -0.5714992 -1.0319680 0.2757429
-C -2.1485081 0.7066751 -0.1828152
-H -0.5197422 0.0201378 2.1757384
-H -0.8028696 -1.9041149 1.0014685
-H -3.0775681 1.3231414 -0.5337687
-C -1.2249824 1.2068906 0.6440082
-H -1.3460985 2.4170192 0.9271491
-C -1.9817867 -0.6865581 -0.4219664
-H -2.2511270 -0.7364737 -1.6788862
-H -2.8461366 -1.1174902 -0.0743061
-22
--388.102971655     xinge                    runpoint      220     runisomer      10     329.634
-C 1.8712250 -0.7421785 0.6085970
-H 1.9889345 -1.3472430 1.6259877
-H 2.8427516 -0.8113045 0.1090235
-C 1.0657179 -0.1417568 -1.4442478
-H 1.1308594 -0.4602955 -2.5067346
-C 0.7056730 -1.2005595 -0.5337626
-H 0.9099832 -2.1088754 -0.9700364
-C 1.2679875 1.0813004 -0.8082022
-H 1.3379916 2.1271800 -1.0145185
-C 1.3363053 0.7373106 0.6787490
-H 1.8100224 1.5280511 1.3760777
-C -0.2843148 0.2981262 1.1496192
-C -0.5501214 -1.0308940 0.2749761
-C -2.1273473 0.7122243 -0.1865062
-H -0.4687092 0.0620276 2.0884184
-H -0.8374429 -1.9095805 1.0557029
-H -3.0722960 1.2791271 -0.5437553
-C -1.2302808 1.2089433 0.6408911
-H -1.3700285 2.4143797 0.9308036
-C -1.9832740 -0.6926383 -0.4198067
-H -2.2938122 -0.7749710 -1.6364569
-H -2.8543423 -1.1118813 -0.0480562
-22
--388.092426220     xinge                    runpoint      221     runisomer      10     300.844
-C 1.8801236 -0.7498699 0.5985251
-H 1.9624373 -1.3265410 1.6305127
-H 2.7644954 -0.8253364 0.1269058
-C 1.0637530 -0.1383430 -1.4463128
-H 1.1688647 -0.4650303 -2.5030829
-C 0.6958520 -1.2021896 -0.5408491
-H 0.8899417 -2.0650410 -0.9537313
-C 1.2697844 1.0823084 -0.8007913
-H 1.3330660 2.1383925 -1.0394593
-C 1.3258964 0.7386304 0.6846809
-H 1.8142013 1.4665643 1.3915553
-C -0.2945408 0.3013278 1.1519282
-C -0.5313319 -1.0304204 0.2757746
-C -2.1081771 0.7199481 -0.1903784
-H -0.4172922 0.0961882 2.0496954
-H -0.8591834 -1.8999809 1.0910865
-H -3.0499205 1.2274646 -0.5501437
-C -1.2376978 1.2160124 0.6380470
-H -1.3860092 2.3801147 0.9305695
-C -1.9838161 -0.6988127 -0.4212167
-H -2.3192163 -0.8192052 -1.5699610
-H -2.8762248 -1.1246585 -0.0077557
-22
--388.075851901     xinge                    runpoint      222     runisomer      10     265.341
-C 1.8858187 -0.7578615 0.5906961
-H 1.9301622 -1.2968087 1.6166876
-H 2.7197445 -0.8405247 0.1291484
-C 1.0616363 -0.1321933 -1.4497666
-H 1.2033839 -0.4587565 -2.4959230
-C 0.6880128 -1.2011668 -0.5440939
-H 0.8761829 -2.0711408 -0.9559510
-C 1.2715035 1.0815479 -0.7929998
-H 1.3307390 2.1467663 -1.0737147
-C 1.3142821 0.7384216 0.6913799
-H 1.8139663 1.3984955 1.3997434
-C -0.3013011 0.3050618 1.1467795
-C -0.5160107 -1.0305567 0.2785676
-C -2.0914614 0.7286522 -0.1950477
-H -0.3704407 0.1142184 2.0965724
-H -0.8651673 -1.8747075 1.1046428
-H -3.0154099 1.1744961 -0.5548476
-C -1.2465778 1.2278779 0.6360278
-H -1.3940020 2.3194216 0.9274665
-C -1.9841376 -0.7053869 -0.4250654
-H -2.3268846 -0.8681702 -1.4866606
-H -2.9002083 -1.1484847 0.0429630
-22
--388.092108182     xinge                    runpoint      223     runisomer      10     302.822
-C 1.8857581 -0.7655666 0.5860812
-H 1.8943201 -1.2620021 1.5878299
-H 2.7343954 -0.8590331 0.1022382
-C 1.0594147 -0.1234579 -1.4542685
-H 1.2337437 -0.4418796 -2.4870621
-C 0.6825381 -1.1977313 -0.5437852
-H 0.8679900 -2.1244639 -0.9758630
-C 1.2731774 1.0795943 -0.7851850
-H 1.3310347 2.1467736 -1.1139637
-C 1.3013794 0.7360115 0.6981112
-H 1.8130308 1.3325897 1.4064750
-C -0.3048583 0.3088003 1.1366156
-C -0.5048113 -1.0311313 0.2835328
-C -2.0772249 0.7369780 -0.2009593
-H -0.3245177 0.1231689 2.1993131
-H -0.8539920 -1.8357540 1.0960876
-H -2.9784989 1.1283274 -0.5616529
-C -1.2561493 1.2435438 0.6352314
-H -1.3951937 2.2454784 0.9245381
-C -1.9846951 -0.7125448 -0.4294627
-H -2.3193892 -0.9220303 -1.4010144
-H -2.9149560 -1.1756304 0.0989685
-22
--388.117683214     xinge                    runpoint      224     runisomer      10     362.067
-C 1.8807852 -0.7726036 0.5834178
-H 1.8570062 -1.2282042 1.5519891
-H 2.7945101 -0.8794823 0.0545647
-C 1.0570832 -0.1123858 -1.4593604
-H 1.2595342 -0.4154728 -2.4794464
-C 0.6801364 -1.1940696 -0.5411980
-H 0.8600795 -2.1979403 -1.0015912
-C 1.2748316 1.0769378 -0.7777050
-H 1.3340130 2.1347751 -1.1566265
-C 1.2870446 0.7308452 0.7040682
-H 1.8158570 1.2772148 1.4186314
-C -0.3053385 0.3119268 1.1256486
-C -0.4981068 -1.0317923 0.2905354
-C -2.0650907 0.7436615 -0.2083287
-H -0.2789759 0.1322521 2.3074963
-H -0.8260461 -1.7877743 1.0682399
-H -2.9518988 1.0971670 -0.5756424
-C -1.2655519 1.2607351 0.6356063
-H -1.3928719 2.1845537 0.9287575
-C -1.9852305 -0.7200752 -0.4317616
-H -2.3037965 -0.9838064 -1.3366045
-H -2.9133931 -1.2001355 0.1555106
-22
--388.109661472     xinge                    runpoint      225     runisomer      10     346.417
-C 1.8734601 -0.7787077 0.5800493
-H 1.8198897 -1.2032946 1.5219769
-H 2.8664764 -0.8982248 0.0062685
-C 1.0545928 -0.0993248 -1.4645397
-H 1.2805991 -0.3810435 -2.4764267
-C 0.6812856 -1.1920875 -0.5375100
-H 0.8485599 -2.2663610 -1.0224881
-C 1.2764726 1.0739080 -0.7708770
-H 1.3397826 2.1098075 -1.1983844
-C 1.2713172 0.7227512 0.7087590
-H 1.8248320 1.2369677 1.4400434
-C -0.3027063 0.3143746 1.1161878
-C -0.4958576 -1.0318696 0.2989365
-C -2.0547462 0.7478863 -0.2172793
-H -0.2364797 0.1450219 2.3931691
-H -0.7844287 -1.7398106 1.0290927
-H -2.9448583 1.0862425 -0.6007075
-C -1.2739307 1.2761985 0.6365882
-H -1.3919855 2.1719473 0.9508579
-C -1.9850844 -0.7274381 -0.4294347
-H -2.2885202 -1.0590023 -1.3163155
-H -2.8924893 -1.2179989 0.2086636
-22
--388.091302535     xinge                    runpoint      226     runisomer      10     303.879
-C 1.8655638 -0.7836285 0.5738055
-H 1.7840643 -1.1944591 1.5106234
-H 2.9266351 -0.9126425 -0.0283253
-C 1.0518894 -0.0847309 -1.4693693
-H 1.2968497 -0.3401311 -2.4806165
-C 0.6860831 -1.1926973 -0.5334687
-H 0.8322295 -2.3150862 -1.0328468
-C 1.2780860 1.0706509 -0.7649319
-H 1.3485130 2.0737429 -1.2366348
-C 1.2546386 0.7120520 0.7122579
-H 1.8379007 1.2111465 1.4684062
-C -0.2970087 0.3163480 1.1091317
-C -0.4975014 -1.0301466 0.3073611
-C -2.0465368 0.7495129 -0.2280708
-H -0.1996725 0.1617958 2.4454914
-H -0.7357948 -1.7077291 0.9944830
-H -2.9560356 1.0953718 -0.6364021
-C -1.2808223 1.2884609 0.6379133
-H -1.3946620 2.2200302 0.9953418
-C -1.9840504 -0.7345104 -0.4220561
-H -2.2746071 -1.1478218 -1.3392986
-H -2.8520923 -1.2268392 0.2553443
-22
--388.090827176     xinge                    runpoint      227     runisomer      10     299.922
-C 1.8579019 -0.7874281 0.5639632
-H 1.7505766 -1.2039828 1.5213983
-H 2.9633428 -0.9214654 -0.0424853
-C 1.0489450 -0.0691698 -1.4735990
-H 1.3079610 -0.2939400 -2.4927173
-C 0.6943153 -1.1960996 -0.5295358
-H 0.8115447 -2.3372590 -1.0304009
-C 1.2796441 1.0671524 -0.7599675
-H 1.3604591 2.0310702 -1.2698576
-C 1.2377864 0.6993791 0.7150320
-H 1.8496465 1.1957644 1.4969513
-C -0.2884519 0.3180934 1.1048219
-C -0.5021743 -1.0250890 0.3139878
-C -2.0413388 0.7489855 -0.2410661
-H -0.1704492 0.1818031 2.4610213
-H -0.6880110 -1.7111340 0.9846194
-H -2.9749140 1.1199199 -0.6780873
-C -1.2863293 1.2993213 0.6403246
-H -1.3981979 2.3011367 1.0519777
-C -1.9824059 -0.7420049 -0.4112640
-H -2.2562568 -1.2404747 -1.3817781
-H -2.7943875 -1.2257819 0.2934157
-22
--388.097842035     xinge                    runpoint      228     runisomer      10     318.883
-C 1.8507012 -0.7906089 0.5512692
-H 1.7212512 -1.2280643 1.5451406
-H 2.9717632 -0.9241365 -0.0340752
-C 1.0457860 -0.0532969 -1.4772371
-H 1.3131893 -0.2432886 -2.5110545
-C 0.7055517 -1.2020860 -0.5260343
-H 0.7878145 -2.3307182 -1.0148717
-C 1.2811118 1.0632925 -0.7559179
-H 1.3759882 1.9882155 -1.2977629
-C 1.2216142 0.6854128 0.7175649
-H 1.8544053 1.1864784 1.5185735
-C -0.2774105 0.3198478 1.1034297
-C -0.5093284 -1.0162943 0.3180851
-C -2.0398563 0.7470748 -0.2563970
-H -0.1501025 0.2039898 2.4391818
-H -0.6435510 -1.7561985 1.0063260
-H -2.9895265 1.1536687 -0.7200730
-C -1.2907650 1.3109313 0.6446050
-H -1.3997256 2.3818340 1.1066651
-C -1.9801876 -0.7507430 -0.3988466
-H -2.2291560 -1.3249828 -1.4204034
-H -2.7241838 -1.2157558 0.3222888
-22
--388.109676926     xinge                    runpoint      229     runisomer      10     349.111
-C 1.8439123 -0.7938399 0.5371251
-H 1.6982719 -1.2602411 1.5678369
-H 2.9508928 -0.9204735 -0.0036286
-C 1.0424782 -0.0378065 -1.4805103
-H 1.3115076 -0.1888863 -2.5322039
-C 0.7191883 -1.2101484 -0.5231772
-H 0.7628852 -2.2970477 -0.9875700
-C 1.2824557 1.0589589 -0.7525728
-H 1.3955337 1.9520954 -1.3209219
-C 1.2068889 0.6707487 0.7201252
-H 1.8483495 1.1800683 1.5284195
-C -0.2644290 0.3218359 1.1050458
-C -0.5187244 -1.0053504 0.3207651
-C -2.0422185 0.7446715 -0.2737738
-H -0.1394802 0.2271596 2.3811237
-H -0.5998452 -1.8255502 1.0444360
-H -2.9914774 1.1908071 -0.7579598
-C -1.2944835 1.3241644 0.6508550
-H -1.3981585 2.4422805 1.1499721
-C -1.9769525 -0.7610427 -0.3860888
-H -2.1926682 -1.3931444 -1.4413412
-H -2.6495313 -1.2000486 0.3442208
-22
--388.121126978     xinge                    runpoint      230     runisomer      10     378.957
-C 1.8373158 -0.7976633 0.5228929
-H 1.6831964 -1.2947442 1.5783550
-H 2.9033595 -0.9106602 0.0460669
-C 1.0390927 -0.0233706 -1.4837617
-H 1.3019656 -0.1316904 -2.5522637
-C 0.7344653 -1.2194076 -0.5209880
-H 0.7389942 -2.2428940 -0.9519718
-C 1.2836625 1.0541982 -0.7496737
-H 1.4194009 1.9280003 -1.3397306
-C 1.1942344 0.6558637 0.7227107
-H 1.8300725 1.1747106 1.5245168
-C -0.2502109 0.3242500 1.1095538
-C -0.5298446 -0.9943161 0.3234593
-C -2.0480081 0.7426368 -0.2925325
-H -0.1389048 0.2498132 2.2910020
-H -0.5562526 -1.8959452 1.0800351
-H -2.9768614 1.2266810 -0.7892860
-C -1.2978609 1.3389055 0.6586047
-H -1.3935360 2.4736927 1.1770494
-C -1.9719096 -0.7726613 -0.3740641
-H -2.1483243 -1.4406891 -1.4379948
-H -2.5816138 -1.1844770 0.3655237
-22
--388.129014700     xinge                    runpoint      231     runisomer      10     398.511
-C 1.8303481 -0.8023866 0.5097869
-H 1.6765144 -1.3275708 1.5705693
-H 2.8378542 -0.8955009 0.1091786
-C 1.0356756 -0.0105765 -1.4873435
-H 1.2840220 -0.0731001 -2.5680781
-C 0.7505517 -1.2283452 -0.5191808
-H 0.7183384 -2.1832730 -0.9150593
-C 1.2847645 1.0493177 -0.7470292
-H 1.4474306 1.9178445 -1.3532388
-C 1.1841134 0.6411104 0.7250727
-H 1.8005871 1.1699720 1.5077198
-C -0.2356310 0.3272530 1.1161937
-C -0.5418357 -0.9845588 0.3269651
-C -2.0564221 0.7416742 -0.3117803
-H -0.1477401 0.2698595 2.1807878
-H -0.5149811 -1.9517772 1.1020849
-H -2.9457552 1.2580750 -0.8135011
-C -1.3012551 1.3545562 0.6670991
-H -1.3864051 2.4735738 1.1859101
-C -1.9642505 -0.7850283 -0.3637575
-H -2.0985594 -1.4660228 -1.4080442
-H -2.5319995 -1.1756902 0.3950135
-22
--388.126600951     xinge                    runpoint      232     runisomer      10     389.135
-C 1.8216819 -0.8080753 0.4990415
-H 1.6776212 -1.3563841 1.5427104
-H 2.7739229 -0.8767167 0.1755489
-C 1.0322347 0.0001237 -1.4915297
-H 1.2577071 -0.0149294 -2.5779790
-C 0.7667032 -1.2346284 -0.5171372
-H 0.7019647 -2.1434998 -0.8879279
-C 1.2858475 1.0448486 -0.7445687
-H 1.4787500 1.9199981 -1.3588848
-C 1.1767928 0.6266999 0.7267565
-H 1.7633108 1.1669204 1.4816616
-C -0.2217433 0.3310064 1.1226365
-C -0.5537267 -0.9767468 0.3315813
-C -2.0664054 0.7422254 -0.3305102
-H -0.1636131 0.2842753 2.0806643
-H -0.4790387 -1.9851562 1.1063749
-H -2.9018055 1.2835751 -0.8319990
-C -1.3049431 1.3702680 0.6754856
-H -1.3776098 2.4438211 1.1766700
-C -1.9536573 -0.7976319 -0.3556071
-H -2.0461954 -1.4696417 -1.3524384
-H -2.5069761 -1.1771822 0.4374443
-22
--388.103958064     xinge                    runpoint      233     runisomer      10     333.615
-C 1.8091646 -0.8146050 0.4918627
-H 1.6848648 -1.3803982 1.4967004
-H 2.7427429 -0.8564020 0.2321347
-C 1.0287501 0.0084646 -1.4964558
-H 1.2236033 0.0407658 -2.5820604
-C 0.7823625 -1.2360847 -0.5143675
-H 0.6891138 -2.1478225 -0.8808478
-C 1.2870307 1.0413683 -0.7423129
-H 1.5118317 1.9306865 -1.3534246
-C 1.1722966 0.6126919 0.7271869
-H 1.7238876 1.1682569 1.4525227
-C -0.2096628 0.3356792 1.1244658
-C -0.5645911 -0.9711271 0.3373972
-C -2.0767159 0.7443870 -0.3476652
-H -0.1829828 0.2893896 2.0446615
-H -0.4511407 -1.9928062 1.0923908
-H -2.8519874 1.3041029 -0.8482745
-C -1.3090870 1.3849083 0.6828514
-H -1.3682913 2.3916676 1.1520207
-C -1.9405523 -0.8101603 -0.3489361
-H -1.9943486 -1.4548238 -1.2764616
-H -2.5043624 -1.1869165 0.4877437
-22
--388.090507802     xinge                    runpoint      234     runisomer      10     304.126
-C 1.7916716 -0.8218110 0.4887293
-H 1.6955895 -1.4007261 1.4382316
-H 2.7656033 -0.8349946 0.2715322
-C 1.0251924 0.0143934 -1.5020828
-H 1.1826902 0.0919297 -2.5820586
-C 0.7969447 -1.2328286 -0.5114182
-H 0.6797458 -2.1945403 -0.8931795
-C 1.2884311 1.0393152 -0.7403108
-H 1.5448245 1.9457540 -1.3342178
-C 1.1704510 0.5990463 0.7258161
-H 1.6890990 1.1777587 1.4277120
-C -0.2001855 0.3412838 1.1193149
-C -0.5736323 -0.9677143 0.3444138
-C -2.0860368 0.7478983 -0.3621896
-H -0.2050932 0.2835321 2.1019693
-H -0.4333924 -1.9741639 1.0616266
-H -2.8055868 1.3230284 -0.8676739
-C -1.3137209 1.3967671 0.6880906
-H -1.3599459 2.3331094 1.1188486
-C -1.9257877 -0.8220960 -0.3419954
-H -1.9463818 -1.4299337 -1.1928489
-H -2.5169386 -1.1999117 0.5345049
-22
--388.109373979     xinge                    runpoint      235     runisomer      10     341.053
-C 1.7714080 -0.8294092 0.4889480
-H 1.7064710 -1.4210604 1.3771769
-H 2.8266505 -0.8115091 0.2969545
-C 1.0215458 0.0180575 -1.5082037
-H 1.1361162 0.1367519 -2.5808298
-C 0.8096425 -1.2270377 -0.5097571
-H 0.6763808 -2.2585118 -0.9147820
-C 1.2901342 1.0388788 -0.7386066
-H 1.5759140 1.9618483 -1.3000699
-C 1.1710868 0.5858125 0.7223705
-H 1.6643302 1.1981363 1.4127985
-C -0.1939234 0.3474872 1.1109770
-C -0.5802293 -0.9663277 0.3525237
-C -2.0932400 0.7522975 -0.3731844
-H -0.2301577 0.2696433 2.2086786
-H -0.4271311 -1.9312517 1.0173931
-H -2.7711241 1.3445475 -0.8957090
-C -1.3187659 1.4033302 0.6898178
-H -1.3542578 2.2954259 1.0892888
-C -1.9102575 -0.8322108 -0.3322825
-H -1.9053138 -1.4111647 -1.1250074
-H -2.5373367 -1.2118009 0.5671710
-22
--388.105441172     xinge                    runpoint      236     runisomer      10     335.058
-C 1.7519881 -0.8367596 0.4913874
-H 1.7145445 -1.4477507 1.3265955
-H 2.8937443 -0.7864384 0.3138240
-C 1.0178269 0.0197642 -1.5145132
-H 1.0849689 0.1738065 -2.5813627
-C 0.8196723 -1.2208223 -0.5108448
-H 0.6816115 -2.3157810 -0.9360381
-C 1.2921735 1.0399640 -0.7372126
-H 1.6036130 1.9769868 -1.2514981
-C 1.1742046 0.5733452 0.7171033
-H 1.6511224 1.2281675 1.4083843
-C -0.1915493 0.3538634 1.1036094
-C -0.5839713 -0.9664236 0.3614198
-C -2.0977488 0.7572613 -0.3801735
-H -0.2557030 0.2521584 2.3155116
-H -0.4324812 -1.8705866 0.9659959
-H -2.7519305 1.3700763 -0.9347898
-C -1.3241041 1.4022812 0.6868818
-H -1.3522115 2.3052088 1.0748981
-C -1.8948094 -0.8388913 -0.3174074
-H -1.8726331 -1.4178576 -1.0998008
-H -2.5600383 -1.2200204 0.5793361
-22
--388.090023266     xinge                    runpoint      237     runisomer      10     298.725
-C 1.7360145 -0.8431203 0.4951659
-H 1.7182649 -1.4871298 1.2978155
-H 2.9445898 -0.7616785 0.3250888
-C 1.0140797 0.0199255 -1.5207207
-H 1.0301534 0.2020257 -2.5855798
-C 0.8264953 -1.2154421 -0.5156812
-H 0.6964395 -2.3523786 -0.9513789
-C 1.2945305 1.0422208 -0.7360889
-H 1.6269683 1.9907372 -1.1906257
-C 1.1799008 0.5623143 0.7107469
-H 1.6474287 1.2622325 1.4102590
-C -0.1934922 0.3600770 1.0991191
-C -0.5847266 -0.9667333 0.3703625
-C -2.0996596 0.7628110 -0.3832842
-H -0.2790504 0.2344043 2.3984806
-H -0.4473763 -1.8073935 0.9192659
-H -2.7446905 1.3960074 -0.9820824
-C -1.3296765 1.3939525 0.6794400
-H -1.3532082 2.3597335 1.0740774
-C -1.8802140 -0.8418122 -0.2972642
-H -1.8485207 -1.4533031 -1.1215598
-H -2.5814514 -1.2234886 0.5688465
-22
--388.082594631     xinge                    runpoint      238     runisomer      10     276.381
-C 1.7248340 -0.8482315 0.5000832
-H 1.7174089 -1.5399218 1.2932472
-H 2.9685807 -0.7393427 0.3320813
-C 1.0103563 0.0190274 -1.5266551
-H 0.9724656 0.2205610 -2.5934787
-C 0.8298714 -1.2115021 -0.5247305
-H 0.7204236 -2.3619179 -0.9583842
-C 1.2971429 1.0451203 -0.7351391
-H 1.6456392 2.0041019 -1.1208269
-C 1.1881422 0.5534829 0.7042063
-H 1.6499930 1.2929801 1.4126260
-C -0.1997712 0.3658721 1.0980768
-C -0.5826753 -0.9650473 0.3780019
-C -2.0994677 0.7691555 -0.3830996
-H -0.2985344 0.2185485 2.4486745
-H -0.4669764 -1.7683846 0.8959062
-H -2.7426987 1.4158458 -1.0310714
-C -1.3354389 1.3810625 0.6686930
-H -1.3559311 2.4302285 1.0748948
-C -1.8670657 -0.8423257 -0.2743751
-H -1.8332266 -1.5004454 -1.1670678
-H -2.5996858 -1.2221849 0.5370935
-22
--388.072369954     xinge                    runpoint      239     runisomer      10     253.416
-C 1.7189772 -0.8525495 0.5065461
-H 1.7122081 -1.5990138 1.3054820
-H 2.9618908 -0.7213265 0.3355245
-C 1.0066854 0.0175754 -1.5322888
-H 0.9128247 0.2287322 -2.6031579
-C 0.8298336 -1.2091823 -0.5379232
-H 0.7521326 -2.3427384 -0.9567226
-C 1.2999365 1.0480617 -0.7342345
-H 1.6597583 2.0189571 -1.0461134
-C 1.1986368 0.5474578 0.6982820
-H 1.6561991 1.3142203 1.4109016
-C -0.2100283 0.3710475 1.1005384
-C -0.5780391 -0.9594723 0.3831404
-C -2.0977417 0.7763867 -0.3804028
-H -0.3133240 0.2061162 2.4631121
-H -0.4866586 -1.7773431 0.9118278
-H -2.7397777 1.4238355 -1.0747894
-C -1.3412796 1.3662797 0.6558016
-H -1.3594020 2.4903803 1.0676063
-C -1.8557959 -0.8417832 -0.2515967
-H -1.8265388 -1.5413756 -1.2118079
-H -2.6146850 -1.2170864 0.4884368
-22
--388.074750048     xinge                    runpoint      240     runisomer      10     259.909
-C 1.7184375 -0.8568398 0.5149762
-H 1.7029834 -1.6539525 1.3239492
-H 2.9246635 -0.7093041 0.3359160
-C 1.0030594 0.0160478 -1.5376936
-H 0.8524478 0.2261582 -2.6116730
-C 0.8266624 -1.2082779 -0.5546661
-H 0.7893775 -2.2972986 -0.9478981
-C 1.3028547 1.0505223 -0.7332574
-H 1.6695096 2.0369020 -0.9704163
-C 1.2108650 0.5445621 0.6935657
-H 1.6646425 1.3222575 1.4027311
-C -0.2236294 0.3754567 1.1063926
-C -0.5707441 -0.9509135 0.3862944
-C -2.0949904 0.7843242 -0.3760103
-H -0.3231002 0.1983477 2.4410014
-H -0.5062934 -1.8260020 0.9615993
-H -2.7319905 1.4168070 -1.1078885
-C -1.3470115 1.3514267 0.6416213
-H -1.3630477 2.5254873 1.0477138
-C -1.8466509 -0.8407821 -0.2310988
-H -1.8273808 -1.5659639 -1.2415880
-H -2.6287080 -1.2103070 0.4298537
-22
--388.090983590     xinge                    runpoint      241     runisomer      10     300.287
-C 1.7226983 -0.8617320 0.5254114
-H 1.6903228 -1.6959603 1.3403760
-H 2.8610056 -0.7046532 0.3334983
-C 0.9994295 0.0148398 -1.5429509
-H 0.7928444 0.2129849 -2.6161628
-C 0.8208327 -1.2080572 -0.5738780
-H 0.8293869 -2.2339360 -0.9357302
-C 1.3058971 1.0521911 -0.7321223
-H 1.6746321 2.0579801 -0.8971532
-C 1.2241748 0.5447936 0.6904090
-H 1.6750911 1.3161653 1.3880391
-C -0.2397779 0.3789892 1.1154420
-C -0.5607603 -0.9421065 0.3890985
-C -2.0916511 0.7924977 -0.3707195
-H -0.3279048 0.1963147 2.3830688
-H -0.5269492 -1.8850470 1.0253161
-H -2.7178021 1.3943526 -1.1273644
-C -1.3523680 1.3377283 0.6268578
-H -1.3665097 2.5292978 1.0141449
-C -1.8396042 -0.8393707 -0.2144413
-H -1.8341703 -1.5699582 -1.2502970
-H -2.6463422 -1.2049298 0.3699972
-22
--388.107654862     xinge                    runpoint      242     runisomer      10     343.142
-C 1.7305635 -0.8675859 0.5375536
-H 1.6752113 -1.7196549 1.3500254
-H 2.7815300 -0.7080106 0.3277738
-C 0.9957192 0.0142279 -1.5480755
-H 0.7356326 0.1900592 -2.6147286
-C 0.8129116 -1.2070105 -0.5940360
-H 0.8694710 -2.1700638 -0.9272164
-C 1.3091272 1.0530288 -0.7307727
-H 1.6742429 2.0802114 -0.8292887
-C 1.2378751 0.5478123 0.6889036
-H 1.6884159 1.2978351 1.3689724
-C -0.2576083 0.3815693 1.1272593
-C -0.5484275 -0.9351754 0.3927711
-C -2.0880957 0.8001699 -0.3652715
-H -0.3282084 0.2006865 2.2932432
-H -0.5477961 -1.9321434 1.0866442
-H -2.6979396 1.3585386 -1.1328593
-C -1.3570016 1.3260624 0.6121973
-H -1.3695084 2.5007293 0.9677436
-C -1.8344355 -0.8373915 -0.2026338
-H -1.8451055 -1.5522813 -1.2364820
-H -2.6725231 -1.2039043 0.3168428
-22
--388.117587403     xinge                    runpoint      243     runisomer      10     367.641
-C 1.7398717 -0.8745688 0.5510388
-H 1.6589738 -1.7229296 1.3511422
-H 2.7075806 -0.7183113 0.3162434
-C 0.9918409 0.0143713 -1.5529741
-H 0.6822917 0.1589557 -2.6069004
-C 0.8033622 -1.2029711 -0.6133758
-H 0.9085300 -2.1311791 -0.9318272
-C 1.3126346 1.0531961 -0.7291509
-H 1.6671833 2.1003927 -0.7696185
-C 1.2512928 0.5529423 0.6888734
-H 1.7066195 1.2719884 1.3498584
-C -0.2762362 0.3832263 1.1407164
-C -0.5343869 -0.9312065 0.3978306
-C -2.0845932 0.8063562 -0.3602638
-H -0.3251720 0.2108327 2.1841414
-H -0.5669063 -1.9565445 1.1364440
-H -2.6754605 1.3137098 -1.1271069
-C -1.3604986 1.3169951 0.5983115
-H -1.3717606 2.4431006 0.9108267
-C -1.8310573 -0.8347336 -0.1960385
-H -1.8582533 -1.5138348 -1.2018247
-H -2.7085752 -1.2082027 0.2750012
-22
--388.113810313     xinge                    runpoint      244     runisomer      10     356.558
-C 1.7476331 -0.8827064 0.5656498
-H 1.6430499 -1.7067597 1.3445438
-H 2.6701174 -0.7323641 0.2932297
-C 0.9877268 0.0153457 -1.5574324
-H 0.6339245 0.1218565 -2.5937218
-C 0.7924860 -1.1945441 -0.6304936
-H 0.9471749 -2.1345268 -0.9557218
-C 1.3164784 1.0529239 -0.7271901
-H 1.6525799 2.1155034 -0.7208426
-C 1.2638331 0.5592595 0.6899229
-H 1.7326070 1.2454855 1.3366270
-C -0.2947928 0.3842826 1.1529833
-C -0.5194480 -0.9306279 0.4043718
-C -2.0812506 0.8098797 -0.3560377
-H -0.3208736 0.2226844 2.0885527
-H -0.5821760 -1.9544214 1.1702057
-H -2.6558095 1.2662016 -1.1163169
-C -1.3624118 1.3105619 0.5857722
-H -1.3729168 2.3661401 0.8475620
-C -1.8297191 -0.8313649 -0.1943163
-H -1.8716171 -1.4577571 -1.1515361
-H -2.7500881 -1.2160303 0.2453369
-22
--388.095412723     xinge                    runpoint      245     runisomer      10     311.031
-C 1.7519105 -0.8915909 0.5809660
-H 1.6284976 -1.6756830 1.3340089
-H 2.6880371 -0.7480495 0.2540910
-C 0.9833365 0.0171900 -1.5611484
-H 0.5911283 0.0813158 -2.5774916
-C 0.7807346 -1.1827297 -0.6449350
-H 0.9838295 -2.1702462 -0.9953761
-C 1.3206448 1.0524066 -0.7248375
-H 1.6302450 2.1238017 -0.6853564
-C 1.2750813 0.5658220 0.6916312
-H 1.7689919 1.2249660 1.3347587
-C -0.3125189 0.3854831 1.1591360
-C -0.5045148 -0.9334772 0.4122807
-C -2.0780279 0.8095245 -0.3526513
-H -0.3173163 0.2274428 2.0638809
-H -0.5916207 -1.9255086 1.1859180
-H -2.6459137 1.2231581 -1.1091904
-C -1.3623278 1.3058162 0.5748789
-H -1.3724995 2.2905646 0.7847002
-C -1.8308251 -0.8270845 -0.1964046
-H -1.8834629 -1.3909925 -1.0966861
-H -2.7893965 -1.2241146 0.2268868
-22
--388.084680001     xinge                    runpoint      246     runisomer      10     285.215
-C 1.7537437 -0.9000496 0.5955203
-H 1.6153967 -1.6385864 1.3271335
-H 2.7458312 -0.7679045 0.2042020
-C 0.9786545 0.0199155 -1.5637915
-H 0.5540420 0.0399988 -2.5611333
-C 0.7688128 -1.1698549 -0.6568396
-H 1.0136328 -2.2137812 -1.0416866
-C 1.3250524 1.0517378 -0.7220830
-H 1.6007616 2.1253334 -0.6649608
-C 1.2849733 0.5719986 0.6938112
-H 1.8158203 1.2133595 1.3460455
-C -0.3289125 0.3871693 1.1570993
-C -0.4905186 -0.9395256 0.4212872
-C -2.0749330 0.8043276 -0.3501163
-H -0.3142144 0.2214694 2.1343484
-H -0.5935001 -1.8721600 1.1833342
-H -2.6511851 1.1899313 -1.1129038
-C -1.3599527 1.3006533 0.5655913
-H -1.3699071 2.2495943 0.7307653
-C -1.8345970 -0.8212164 -0.2003811
-H -1.8930037 -1.3262158 -1.0574989
-H -2.8194200 -1.2295390 0.2183540
-22
--388.092447742     xinge                    runpoint      247     runisomer      10     300.882
-C 1.7554211 -0.9065901 0.6071273
-H 1.6027417 -1.6074509 1.3344798
-H 2.8139158 -0.7953086 0.1556222
-C 0.9736670 0.0235036 -1.5650799
-H 0.5226280 0.0004743 -2.5473058
-C 0.7574128 -1.1578424 -0.6663423
-H 1.0318330 -2.2457596 -1.0867619
-C 1.3295617 1.0508887 -0.7189690
-H 1.5653629 2.1219478 -0.6606593
-C 1.2938691 0.5776210 0.6966449
-H 1.8691260 1.2085600 1.3670704
-C -0.3434523 0.3886401 1.1511920
-C -0.4783133 -0.9482239 0.4308710
-C -2.0723173 0.7938622 -0.3487891
-H -0.3116109 0.2136253 2.2494833
-H -0.5866225 -1.8004155 1.1648541
-H -2.6717098 1.1676530 -1.1278892
-C -1.3551793 1.2934787 0.5578833
-H -1.3644123 2.2689372 0.6906869
-C -1.8409516 -0.8127972 -0.2037829
-H -1.9007569 -1.2789876 -1.0598538
-H -2.8354536 -1.2305922 0.2183249
-22
--388.095960585     xinge                    runpoint      248     runisomer      10     311.505
-C 1.7585010 -0.9102228 0.6140936
-H 1.5895307 -1.5912043 1.3639309
-H 2.8712726 -0.8310852 0.1182637
-C 0.9683329 0.0278925 -1.5648374
-H 0.4970488 -0.0348989 -2.5375899
-C 0.7470630 -1.1478391 -0.6734158
-H 1.0355254 -2.2559845 -1.1255495
-C 1.3340027 1.0497321 -0.7155874
-H 1.5256930 2.1169189 -0.6725872
-C 1.3023789 0.5827976 0.7005385
-H 1.9222650 1.2058260 1.3913418
-C -0.3554788 0.3892630 1.1456130
-C -0.4685317 -0.9584094 0.4400538
-C -2.0708533 0.7782849 -0.3493532
-H -0.3110668 0.2114833 2.3603364
-H -0.5710510 -1.7230554 1.1385255
-H -2.7018853 1.1536633 -1.1474715
-C -1.3481198 1.2857882 0.5520706
-H -1.3552245 2.3356375 0.6618766
-C -1.8496629 -0.8017069 -0.2054660
-H -1.9071154 -1.2548980 -1.1134821
-H -2.8353094 -1.2267681 0.2251717
-22
--388.092957274     xinge                    runpoint      249     runisomer      10     302.246
-C 1.7635542 -0.9110358 0.6160443
-H 1.5766002 -1.5886735 1.4130710
-H 2.9071495 -0.8739879 0.0977211
-C 0.9625701 0.0329703 -1.5630154
-H 0.4778838 -0.0639895 -2.5321422
-C 0.7381150 -1.1404361 -0.6779518
-H 1.0234795 -2.2406380 -1.1550720
-C 1.3381998 1.0481177 -0.7120536
-H 1.4834679 2.1139731 -0.7000865
-C 1.3111098 0.5876759 0.7058518
-H 1.9685963 1.2009167 1.4125985
-C -0.3643944 0.3887931 1.1423149
-C -0.4614912 -0.9679889 0.4470613
-C -2.0711350 0.7582417 -0.3523176
-H -0.3138073 0.2174783 2.4441362
-H -0.5489359 -1.6629756 1.1222099
-H -2.7340304 1.1439982 -1.1628251
-C -1.3391358 1.2806062 0.5482724
-H -1.3419702 2.4152899 0.6398638
-C -1.8604659 -0.7891448 -0.2067700
-H -1.9112772 -1.2444221 -1.1983438
-H -2.8192781 -1.2186087 0.2372196
-22
--388.077530024     xinge                    runpoint      250     runisomer      10     265.825
-C 1.7705197 -0.9099268 0.6137444
-H 1.5667234 -1.5906809 1.4700130
-H 2.9170141 -0.9218029 0.0963791
-C 0.9562691 0.0385672 -1.5596584
-H 0.4659974 -0.0849195 -2.5299868
-C 0.7307593 -1.1358294 -0.6798302
-H 0.9957414 -2.2001288 -1.1737763
-C 1.3420100 1.0460118 -0.7084905
-H 1.4401387 2.1156667 -0.7418142
-C 1.3205111 0.5923257 0.7127344
-H 2.0032585 1.1914829 1.4266321
-C -0.3697493 0.3872029 1.1420087
-C -0.4572872 -0.9745307 0.4496954
-C -2.0733429 0.7347686 -0.3576445
-H -0.3203281 0.2314540 2.4924737
-H -0.5236174 -1.6463573 1.1390628
-H -2.7617780 1.1352226 -1.1672769
-C -1.3288241 1.2798995 0.5460534
-H -1.3249181 2.4818019 0.6221857
-C -1.8728715 -0.7765242 -0.2096904
-H -1.9128674 -1.2360731 -1.2864709
-H -2.7903919 -1.2077725 0.2531304
-22
--388.069368859     xinge                    runpoint      251     runisomer      10     247.107
-C 1.7790677 -0.9078916 0.6083281
-H 1.5628022 -1.5878346 1.5214007
-H 2.9001436 -0.9719405 0.1143902
-C 0.9493368 0.0444695 -1.5548405
-H 0.4621654 -0.0961558 -2.5296825
-C 0.7250250 -1.1338123 -0.6789296
-H 0.9535899 -2.1389422 -1.1816451
-C 1.3453372 1.0436298 -0.7050244
-H 1.3968058 2.1217667 -0.7957103
-C 1.3308223 0.5967243 0.7210914
-H 2.0237586 1.1771344 1.4317016
-C -0.3712818 0.3845929 1.1449076
-C -0.4561097 -0.9775007 0.4474862
-C -2.0772076 0.7092029 -0.3647550
-H -0.3305955 0.2523611 2.5025669
-H -0.4961863 -1.6767975 1.1922719
-H -2.7813806 1.1250508 -1.1576553
-C -1.3179280 1.2842429 0.5445952
-H -1.3047622 2.5216281 0.6078593
-C -1.8860787 -0.7648329 -0.2154970
-H -1.9126370 -1.2237581 -1.3589223
-H -2.7545286 -1.1971601 0.2724357
-22
--388.081223735     xinge                    runpoint      252     runisomer      10     275.034
-C 1.7887033 -0.9056608 0.6008368
-H 1.5665680 -1.5744618 1.5575393
-H 2.8595035 -1.0217614 0.1497730
-C 0.9417349 0.0504403 -1.5486112
-H 0.4667083 -0.0966635 -2.5299636
-C 0.7207629 -1.1336295 -0.6750281
-H 0.8998500 -2.0673241 -1.1813308
-C 1.3481164 1.0414617 -0.7018103
-H 1.3544773 2.1289473 -0.8588061
-C 1.3420574 0.6007486 0.7305888
-H 2.0301210 1.1592352 1.4285055
-C -0.3689365 0.3811525 1.1510050
-C -0.4581500 -0.9785941 0.4422984
-C -2.0821460 0.6830789 -0.3727265
-H -0.3441891 0.2788414 2.4739221
-H -0.4665297 -1.7316412 1.2581669
-H -2.7918685 1.1124723 -1.1341462
-C -1.3071857 1.2932981 0.5429653
-H -1.2823943 2.5292220 0.5964955
-C -1.8991010 -0.7547426 -0.2247645
-H -1.9119096 -1.2056975 -1.4059827
-H -2.7194117 -1.1906042 0.2957723
-22
--388.096974570     xinge                    runpoint      253     runisomer      10     315.227
-C 1.7985956 -0.9036561 0.5922043
-H 1.5782714 -1.5485574 1.5731641
-H 2.8037251 -1.0691100 0.1976667
-C 0.9334960 0.0562429 -1.5409576
-H 0.4792938 -0.0860419 -2.5301521
-C 0.7176467 -1.1338127 -0.6676098
-H 0.8389180 -2.0034008 -1.1800188
-C 1.3502880 1.0401375 -0.6990504
-H 1.3143964 2.1322860 -0.9271689
-C 1.3539840 0.6041644 0.7406509
-H 2.0250718 1.1408533 1.4202429
-C -0.3628718 0.3771386 1.1600856
-C -0.4633172 -0.9794809 0.4361015
-C -2.0874008 0.6580073 -0.3804818
-H -0.3603248 0.3092193 2.4080809
-H -0.4363850 -1.7882959 1.3127171
-H -2.7950294 1.0978795 -1.0999359
-C -1.2971910 1.3061503 0.5403225
-H -1.2587965 2.5042302 0.5879067
-C -1.9110389 -0.7468744 -0.2376099
-H -1.9120588 -1.1823844 -1.4235799
-H -2.6918480 -1.1915724 0.3239708
-22
--388.107860914     xinge                    runpoint      254     runisomer      10     343.737
-C 1.8072743 -0.9019559 0.5833771
-H 1.5966599 -1.5108983 1.5669697
-H 2.7503880 -1.1135986 0.2493390
-C 0.9247252 0.0616734 -1.5318134
-H 0.4989454 -0.0645873 -2.5302478
-C 0.7153276 -1.1324951 -0.6559126
-H 0.7750853 -1.9696204 -1.1887609
-C 1.3517907 1.0402307 -0.6969673
-H 1.2781026 2.1274370 -0.9962723
-C 1.3661220 0.6066143 0.7504731
-H 2.0140908 1.1266755 1.4125782
-C -0.3534463 0.3728763 1.1714963
-C -0.4712868 -0.9809672 0.4300343
-C -2.0921403 0.6355397 -0.3869050
-H -0.3778433 0.3412723 2.3112355
-H -0.4085725 -1.8340690 1.3428000
-H -2.7953258 1.0832215 -1.0607694
-C -1.2883226 1.3213915 0.5360286
-H -1.2349522 2.4517322 0.5819588
-C -1.9213676 -0.7419969 -0.2537092
-H -1.9142605 -1.1555894 -1.4112225
-H -2.6745395 -1.2012831 0.3560500
-22
--388.113302843     xinge                    runpoint      255     runisomer      10     357.017
-C 1.8127026 -0.9002031 0.5752152
-H 1.6189596 -1.4646516 1.5416317
-H 2.7250038 -1.1580127 0.2935064
-C 0.9155841 0.0665717 -1.5210821
-H 0.5242143 -0.0332723 -2.5307264
-C 0.7136672 -1.1288178 -0.6397076
-H 0.7098869 -1.9764125 -1.2133455
-C 1.3525692 1.0421282 -0.6957603
-H 1.2472262 2.1121328 -1.0616311
-C 1.3778341 0.6077003 0.7591479
-H 2.0043084 1.1221465 1.4125193
-C -0.3411517 0.3687502 1.1835055
-C -0.4816134 -0.9832533 0.4246624
-C -2.0955518 0.6170506 -0.3909570
-H -0.3955087 0.3721502 2.2016422
-H -0.3858358 -1.8632320 1.3432650
-H -2.7991115 1.0717223 -1.0237859
-C -1.2807643 1.3369453 0.5296656
-H -1.2115683 2.3853974 0.5786061
-C -1.9299906 -0.7410040 -0.2722156
-H -1.9193997 -1.1282944 -1.3720414
-H -2.6655229 -1.2179466 0.3880350
-22
--388.108915579     xinge                    runpoint      256     runisomer      10     343.008
-C 1.8137075 -0.8978202 0.5678748
-H 1.6408718 -1.4154765 1.5046159
-H 2.7444530 -1.2055296 0.3229855
-C 0.9062639 0.0708259 -1.5087028
-H 0.5534698 0.0063619 -2.5320466
-C 0.7125846 -1.1238551 -0.6200425
-H 0.6438798 -2.0113024 -1.2456752
-C 1.3525881 1.0459673 -0.6955574
-H 1.2231952 2.0867409 -1.1194345
-C 1.3885810 0.6071981 0.7659733
-H 2.0012988 1.1310270 1.4252430
-C -0.3264056 0.3650950 1.1923157
-C -0.4937932 -0.9862542 0.4202934
-C -2.0970283 0.6036666 -0.3918590
-H -0.4136928 0.3994827 2.1214267
-H -0.3704792 -1.8737195 1.3132555
-H -2.8122452 1.0665017 -0.9950340
-C -1.2745994 1.3497980 0.5209928
-H -1.1884068 2.3314874 0.5781756
-C -1.9370370 -0.7445890 -0.2916817
-H -1.9280044 -1.1053890 -1.3150558
-H -2.6607069 -1.2379905 0.4141776
-22
--388.090252000     xinge                    runpoint      257     runisomer      10     299.991
-C 1.8115169 -0.8945955 0.5603844
-H 1.6571103 -1.3715567 1.4688265
-H 2.7985812 -1.2527369 0.3392405
-C 0.8969509 0.0743455 -1.4947173
-H 0.5851723 0.0523306 -2.5340368
-C 0.7117726 -1.1193366 -0.5985624
-H 0.5799433 -2.0536024 -1.2717966
-C 1.3518516 1.0516327 -0.6963743
-H 1.2070029 2.0542422 -1.1670593
-C 1.3981963 0.6053123 0.7707748
-H 2.0055513 1.1525167 1.4504199
-C -0.3092834 0.3619700 1.1931318
-C -0.5073039 -0.9897754 0.4170550
-C -2.0964096 0.5962448 -0.3893178
-H -0.4366630 0.4238780 2.1244504
-H -0.3643411 -1.8657646 1.2546695
-H -2.8366967 1.0684013 -0.9765783
-C -1.2699036 1.3566438 0.5098814
-H -1.1638934 2.3220666 0.5816101
-C -1.9426575 -0.7528047 -0.3098884
-H -1.9402022 -1.0949374 -1.2593092
-H -2.6565803 -1.2578662 0.4292002
-22
--388.090499229     xinge                    runpoint      258     runisomer      10     300.507
-C 1.8085533 -0.8906716 0.5513488
-H 1.6630288 -1.3418985 1.4498143
-H 2.8630941 -1.2913711 0.3468599
-C 0.8878026 0.0770636 -1.4793251
-H 0.6179928 0.1022738 -2.5354622
-C 0.7107758 -1.1164447 -0.5766767
-H 0.5223545 -2.0884723 -1.2816689
-C 1.3504206 1.0587691 -0.6980791
-H 1.1990637 2.0199553 -1.2034693
-C 1.4068786 0.6026756 0.7738828
-H 2.0126541 1.1811296 1.4821490
-C -0.2900833 0.3594120 1.1863068
-C -0.5216331 -0.9935235 0.4147847
-C -2.0940849 0.5952641 -0.3836062
-H -0.4655736 0.4459879 2.2047030
-H -0.3686724 -1.8423591 1.1725877
-H -2.8691332 1.0751077 -0.9658392
-C -1.2665605 1.3564402 0.4964028
-H -1.1375871 2.3652850 0.5891008
-C -1.9469411 -0.7648560 -0.3239528
-H -1.9558801 -1.1079294 -1.2337473
-H -2.6513288 -1.2750887 0.4297623
-22
--388.110575574     xinge                    runpoint      259     runisomer      10     347.993
-C 1.8066500 -0.8863732 0.5401250
-H 1.6567857 -1.3315312 1.4565027
-H 2.9185602 -1.3148828 0.3489409
-C 0.8789448 0.0789570 -1.4628879
-H 0.6507466 0.1534673 -2.5341576
-C 0.7091557 -1.1157050 -0.5554343
-H 0.4750550 -2.1083053 -1.2705558
-C 1.3484111 1.0668262 -0.7003730
-H 1.1992092 1.9908911 -1.2293872
-C 1.4149198 0.6000786 0.7758019
-H 2.0168796 1.2096102 1.5126397
-C -0.2697865 0.3577553 1.1763628
-C -0.5363457 -0.9968724 0.4128518
-C -2.0908063 0.6006390 -0.3754051
-H -0.4933592 0.4628059 2.3077144
-H -0.3835630 -1.8118013 1.0773810
-H -2.9030083 1.0827397 -0.9578250
-C -1.2640151 1.3513032 0.4810221
-H -1.1128173 2.4347951 0.5982771
-C -1.9498794 -0.7796670 -0.3320038
-H -1.9749861 -1.1510378 -1.2576712
-H -2.6449418 -1.2885080 0.4150647
-22
--388.118631636     xinge                    runpoint      260     runisomer      10     368.694
-C 1.8066784 -0.8823518 0.5274724
-H 1.6401973 -1.3378968 1.4832686
-H 2.9538558 -1.3201223 0.3469691
-C 0.8704799 0.0800743 -1.4458696
-H 0.6822175 0.2028870 -2.5277357
-C 0.7065557 -1.1172276 -0.5356308
-H 0.4410819 -2.1101718 -1.2373227
-C 1.3459690 1.0751748 -0.7028236
-H 1.2068926 1.9743411 -1.2468759
-C 1.4224812 0.5982000 0.7769557
-H 2.0140669 1.2317479 1.5355232
-C -0.2493319 0.3572399 1.1663615
-C -0.5511927 -0.9984425 0.4100136
-C -2.0874370 0.6116482 -0.3655766
-H -0.5135800 0.4720589 2.3964048
-H -0.4068570 -1.7917989 0.9870879
-H -2.9317542 1.0880177 -0.9477912
-C -1.2614896 1.3439435 0.4644879
-H -1.0939058 2.4998894 0.6057204
-C -1.9514225 -0.7967945 -0.3351789
-H -1.9968501 -1.2170540 -1.3172586
-H -2.6391339 -1.2983757 0.3870333
-22
--388.107491920     xinge                    runpoint      261     runisomer      10     342.739
-C 1.8088570 -0.8793937 0.5149860
-H 1.6173431 -1.3538529 1.5154290
-H 2.9635670 -1.3063808 0.3415696
-C 0.8624990 0.0805422 -1.4287548
-H 0.7110424 0.2474200 -2.5145046
-C 0.7027246 -1.1208754 -0.5178665
-H 0.4225327 -2.0941500 -1.1832606
-C 1.3432344 1.0832960 -0.7049801
-H 1.2215970 1.9755212 -1.2580668
-C 1.4295498 0.5974844 0.7776013
-H 2.0024425 1.2435789 1.5470703
-C -0.2293875 0.3578881 1.1575662
-C -0.5660898 -0.9962683 0.4047920
-C -2.0848100 0.6270209 -0.3550185
-H -0.5231229 0.4734003 2.4551014
-H -0.4344210 -1.8072706 0.9231706
-H -2.9507361 1.0893453 -0.9326008
-C -1.2582098 1.3362675 0.4476467
-H -1.0835907 2.5419365 0.6088245
-C -1.9515293 -0.8160531 -0.3361397
-H -2.0194610 -1.2910517 -1.3834128
-H -2.6372623 -1.3064481 0.3501025
-22
--388.093671280     xinge                    runpoint      262     runisomer      10     310.443
-C 1.8130427 -0.8780452 0.5041489
-H 1.5926130 -1.3726046 1.5395016
-H 2.9461907 -1.2746330 0.3329134
-C 0.8550876 0.0805450 -1.4119773
-H 0.7357134 0.2841837 -2.4941865
-C 0.6975543 -1.1262725 -0.5024779
-H 0.4203804 -2.0633639 -1.1121311
-C 1.3403114 1.0909742 -0.7065175
-H 1.2431442 1.9952090 -1.2635499
-C 1.4359640 0.5981070 0.7778181
-H 1.9824671 1.2436274 1.5463198
-C -0.2104661 0.3595946 1.1504159
-C -0.5807505 -0.9897321 0.3969193
-C -2.0836711 0.6451388 -0.3445885
-H -0.5208242 0.4674687 2.4781967
-H -0.4644331 -1.8676758 0.8933302
-H -2.9579598 1.0869221 -0.9110521
-C -1.2534319 1.3295122 0.4313630
-H -1.0829370 2.5525822 0.6060795
-C -1.9501226 -0.8368139 -0.3370505
-H -2.0403138 -1.3607796 -1.4353916
-H -2.6438780 -1.3157548 0.3104320
-22
--388.095927906     xinge                    runpoint      263     runisomer      10     314.122
-C 1.8187611 -0.8784525 0.4959550
-H 1.5697857 -1.3896351 1.5472959
-H 2.9043445 -1.2275173 0.3207371
-C 0.8483252 0.0802833 -1.3958777
-H 0.7546940 0.3108846 -2.4682415
-C 0.6911482 -1.1326516 -0.4893853
-H 0.4337976 -2.0258877 -1.0313346
-C 1.3372819 1.0983495 -0.7073005
-H 1.2715422 2.0291938 -1.2618356
-C 1.4414275 0.5999641 0.7774992
-H 1.9566422 1.2330276 1.5351443
-C -0.1929988 0.3622202 1.1450552
-C -0.5945463 -0.9808661 0.3877759
-C -2.0846062 0.6642717 -0.3350237
-H -0.5063736 0.4552357 2.4639854
-H -0.4989210 -1.9518806 0.8861192
-H -2.9543418 1.0825285 -0.8838904
-C -1.2464645 1.3245163 0.4164627
-H -1.0918374 2.5297005 0.5968355
-C -1.9471796 -0.8580978 -0.3392239
-H -2.0571708 -1.4188228 -1.4633245
-H -2.6631103 -1.3293546 0.2740114
-22
--388.103843582     xinge                    runpoint      264     runisomer      10     333.048
-C 1.8250043 -0.8803433 0.4909845
-H 1.5519202 -1.4025599 1.5354296
-H 2.8470982 -1.1699285 0.3039462
-C 0.8422737 0.0799272 -1.3806859
-H 0.7665574 0.3260906 -2.4397973
-C 0.6839121 -1.1385562 -0.4779321
-H 0.4590972 -1.9980332 -0.9534478
-C 1.3342429 1.1057724 -0.7073014
-H 1.3064724 2.0700997 -1.2504504
-C 1.4455124 0.6026661 0.7763168
-H 1.9294319 1.2157256 1.5184797
-C -0.1773559 0.3656130 1.1414965
-C -0.6069050 -0.9722845 0.3788873
-C -2.0878969 0.6827824 -0.3268217
-H -0.4799194 0.4377929 2.4126595
-H -0.5390726 -2.0320249 0.8881679
-H -2.9439420 1.0792715 -0.8538131
-C -1.2367605 1.3217431 0.4036301
-H -1.1092252 2.4759119 0.5812677
-C -1.9429577 -0.8790038 -0.3432424
-H -2.0681261 -1.4611555 -1.4639548
-H -2.6958076 -1.3482401 0.2440517
-22
--388.106075632     xinge                    runpoint      265     runisomer      10     339.108
-C 1.8299451 -0.8830397 0.4896000
-H 1.5414433 -1.4107000 1.5041873
-H 2.7934587 -1.1094408 0.2796571
-C 0.8369811 0.0795945 -1.3665232
-H 0.7701148 0.3293142 -2.4131717
-C 0.6764739 -1.1419235 -0.4670673
-H 0.4904348 -2.0032055 -0.8940922
-C 1.3313277 1.1135822 -0.7064883
-H 1.3469398 2.1100672 -1.2275136
-C 1.4476905 0.6055898 0.7737410
-H 1.9068396 1.1981722 1.5040555
-C -0.1638141 0.3696079 1.1395792
-C -0.6174640 -0.9656955 0.3712032
-C -2.0933754 0.6992720 -0.3201362
-H -0.4422222 0.4164004 2.3268755
-H -0.5837462 -2.0906611 0.8921827
-H -2.9337996 1.0812214 -0.8252229
-C -1.2240770 1.3210220 0.3932537
-H -1.1329587 2.4001431 0.5607389
-C -1.9381477 -0.8989636 -0.3491019
-H -2.0715801 -1.4858633 -1.4378008
-H -2.7377687 -1.3702656 0.2200102
-22
--388.104638843     xinge                    runpoint      266     runisomer      10     336.668
-C 1.8312025 -0.8856654 0.4920361
-H 1.5400680 -1.4150225 1.4572116
-H 2.7698383 -1.0542210 0.2426754
-C 0.8324829 0.0793742 -1.3534528
-H 0.7645339 0.3208352 -2.3928910
-C 0.6692132 -1.1415875 -0.4562794
-H 0.5249178 -2.0543121 -0.8613651
-C 1.3286984 1.1219645 -0.7047782
-H 1.3913281 2.1427354 -1.1926443
-C 1.4474690 0.6080843 0.7692396
-H 1.8947025 1.1872436 1.5000269
-C -0.1524781 0.3740177 1.1386675
-C -0.6260029 -0.9619628 0.3652365
-C -2.1004505 0.7126970 -0.3147981
-H -0.3955427 0.3926418 2.2153695
-H -0.6305763 -2.1198372 0.8952706
-H -2.9321544 1.0925163 -0.8030219
-C -1.2085894 1.3210825 0.3852924
-H -1.1597400 2.3220918 0.5385743
-C -1.9337210 -0.9176459 -0.3564135
-H -2.0663196 -1.4928126 -1.3885015
-H -2.7813633 -1.3913962 0.1994130
-22
--388.106576485     xinge                    runpoint      267     runisomer      10     338.989
-C 1.8276704 -0.8875770 0.4980105
-H 1.5482661 -1.4186729 1.4023246
-H 2.7894587 -1.0075712 0.1894245
-C 0.8288122 0.0793767 -1.3415718
-H 0.7494362 0.3013267 -2.3822074
-C 0.6620386 -1.1388206 -0.4462238
-H 0.5647564 -2.1357002 -0.8489707
-C 1.3265141 1.1308838 -0.7020477
-H 1.4376988 2.1642210 -1.1470761
-C 1.4446391 0.6098222 0.7627003
-H 1.8957102 1.1862840 1.5101757
-C -0.1431136 0.3786542 1.1368819
-C -0.6324205 -0.9614684 0.3612655
-C -2.1084477 0.7224679 -0.3105443
-H -0.3456241 0.3683750 2.1018978
-H -0.6768171 -2.1168698 0.8967012
-H -2.9442849 1.1156164 -0.7901223
-C -1.1908269 1.3193335 0.3792698
-H -1.1861349 2.2746308 0.5203605
-C -1.9305894 -0.9346643 -0.3644734
-H -2.0518539 -1.4844506 -1.3241577
-H -2.8189203 -1.4078068 0.1802154
-22
--388.101209284     xinge                    runpoint      268     runisomer      10     323.332
-C 1.8209663 -0.8883474 0.5060424
-H 1.5645774 -1.4278816 1.3525834
-H 2.8357886 -0.9674997 0.1246974
-C 0.8259845 0.0797625 -1.3311064
-H 0.7250152 0.2715295 -2.3816509
-C 0.6548902 -1.1359461 -0.4378740
-H 0.6113854 -2.2194986 -0.8462525
-C 1.3249035 1.1400651 -0.6981733
-H 1.4841670 2.1734980 -1.0934217
-C 1.4394201 0.6109787 0.7546920
-H 1.9076806 1.1928340 1.5308121
-C -0.1350084 0.3834326 1.1302083
-C -0.6367496 -0.9643220 0.3594229
-C -2.1170319 0.7284942 -0.3072869
-H -0.3033361 0.3444819 2.0356159
-H -0.7196248 -2.0820256 0.8968687
-H -2.9686417 1.1496588 -0.7853560
-C -1.1713788 1.3134518 0.3746448
-H -1.2109496 2.2857255 0.5108684
-C -1.9293362 -0.9492699 -0.3720527
-H -2.0290079 -1.4677814 -1.2605042
-H -2.8449600 -1.4171112 0.1616765
-22
--388.088371416     xinge                    runpoint      269     runisomer      10     295.809
-C 1.8136795 -0.8873247 0.5138624
-H 1.5861924 -1.4512296 1.3238533
-H 2.8822061 -0.9324114 0.0588336
-C 0.8239785 0.0807054 -1.3224477
-H 0.6921665 0.2322742 -2.3885200
-C 0.6479700 -1.1346364 -0.4318100
-H 0.6631399 -2.2854481 -0.8462760
-C 1.3239393 1.1490078 -0.6930650
-H 1.5292693 2.1724892 -1.0353118
-C 1.4323433 0.6119900 0.7462205
-H 1.9251987 1.2010117 1.5534445
-C -0.1275971 0.3884848 1.1150420
-C -0.6391464 -0.9703847 0.3596884
-C -2.1262423 0.7310904 -0.3051371
-H -0.2771471 0.3193008 2.0612953
-H -0.7562228 -2.0183597 0.8972509
-H -2.9977246 1.1906266 -0.7842486
-C -1.1508887 1.3042614 0.3712861
-H -1.2340610 2.3451677 0.5090774
-C -1.9301473 -0.9601937 -0.3772164
-H -2.0000659 -1.4557583 -1.2227087
-H -2.8566902 -1.4185935 0.1440448
-22
--388.095972633     xinge                    runpoint      270     runisomer      10     311.649
-C 1.8075042 -0.8839965 0.5198139
-H 1.6118244 -1.4938462 1.3251138
-H 2.9108423 -0.9024856 0.0008158
-C 0.8227109 0.0823318 -1.3160853
-H 0.6525558 0.1848449 -2.3978033
-C 0.6416396 -1.1357375 -0.4282122
-H 0.7168279 -2.3232062 -0.8458380
-C 1.3236245 1.1570378 -0.6867070
-H 1.5722724 2.1657243 -0.9769061
-C 1.4240258 0.6132207 0.7382789
-H 1.9424965 1.2053194 1.5696757
-C -0.1214200 0.3937024 1.0941054
-C -0.6398252 -0.9790919 0.3617981
-C -2.1361429 0.7308182 -0.3041757
-H -0.2616833 0.2936301 2.1501451
-H -0.7843381 -1.9335018 0.9013749
-H -3.0226620 1.2331655 -0.7817604
-C -1.1303379 1.2945819 0.3692107
-H -1.2530191 2.4186361 0.5107113
-C -1.9329925 -0.9661887 -0.3782414
-H -1.9669443 -1.4609068 -1.2339698
-H -2.8537719 -1.4130347 0.1280743
-22
--388.105897925     xinge                    runpoint      271     runisomer      10     335.438
-C 1.8030176 -0.8786919 0.5237380
-H 1.6433611 -1.5504150 1.3501285
-H 2.9135664 -0.8784116 -0.0437564
-C 0.8220358 0.0846720 -1.3124598
-H 0.6085206 0.1313314 -2.4039900
-C 0.6362969 -1.1395869 -0.4269971
-H 0.7690212 -2.3287355 -0.8438121
-C 1.3238933 1.1634331 -0.6791855
-H 1.6132199 2.1590549 -0.9221920
-C 1.4150106 0.6148348 0.7316450
-H 1.9551583 1.2024717 1.5738329
-C -0.1171059 0.3986211 1.0723320
-C -0.6389380 -0.9891334 0.3650915
-C -2.1465390 0.7283276 -0.3042828
-H -0.2494898 0.2718505 2.2478489
-H -0.8032466 -1.8427882 0.9169421
-H -3.0367637 1.2723180 -0.7742923
-C -1.1109119 1.2865478 0.3682078
-H -1.2645125 2.4795695 0.5127013
-C -1.9377759 -0.9672455 -0.3756976
-H -1.9296439 -1.4810183 -1.2908200
-H -2.8383323 -1.4025737 0.1149629
-22
--388.098512757     xinge                    runpoint      272     runisomer      10     317.774
-C 1.8002587 -0.8724093 0.5263954
-H 1.6830043 -1.6080767 1.3838101
-H 2.8882556 -0.8606917 -0.0719240
-C 0.8217643 0.0876294 -1.3118401
-H 0.5627744 0.0746580 -2.4027524
-C 0.6323177 -1.1462269 -0.4279011
-H 0.8165321 -2.3017616 -0.8402344
-C 1.3246483 1.1676393 -0.6707217
-H 1.6524371 2.1572422 -0.8742079
-C 1.4056996 0.6167998 0.7268608
-H 1.9605792 1.1915441 1.5634617
-C -0.1148061 0.4028380 1.0525670
-C -0.6364680 -0.9984246 0.3683589
-C -2.1569450 0.7242222 -0.3051346
-H -0.2377881 0.2570835 2.3244642
-H -0.8150063 -1.7693223 0.9573947
-H -3.0366678 1.3043898 -0.7602493
-C -1.0937663 1.2811870 0.3678745
-H -1.2661795 2.5144867 0.5136353
-C -1.9440364 -0.9643471 -0.3720966
-H -1.8891538 -1.5019557 -1.3669000
-H -2.8153408 -1.3907582 0.1065216
-22
--388.081119508     xinge                    runpoint      273     runisomer      10     276.837
-C 1.7991169 -0.8661376 0.5285352
-H 1.7307934 -1.6546282 1.4128803
-H 2.8367195 -0.8495309 -0.0826932
-C 0.8216964 0.0909990 -1.3142421
-H 0.5179828 0.0183163 -2.3919616
-C 0.6300308 -1.1554349 -0.4305182
-H 0.8566720 -2.2453578 -0.8361621
-C 1.3258402 1.1694697 -0.6616724
-H 1.6896211 2.1615862 -0.8346424
-C 1.3963382 0.6189192 0.7242109
-H 1.9580448 1.1737144 1.5392583
-C -0.1144077 0.4060980 1.0360258
-C -0.6323949 -1.0053012 0.3704102
-C -2.1666763 0.7189696 -0.3062857
-H -0.2262460 0.2505303 2.3686336
-H -0.8227752 -1.7302739 1.0346891
-H -3.0222984 1.3273066 -0.7398966
-C -1.0799036 1.2788691 0.3677598
-H -1.2568033 2.5180452 0.5129846
-C -1.9508368 -0.9582570 -0.3697226
-H -1.8486777 -1.5120669 -1.4378958
-H -2.7923734 -1.3823262 0.1051057
-22
--388.075970831     xinge                    runpoint      274     runisomer      10     263.034
-C 1.7993144 -0.8605554 0.5306517
-H 1.7848492 -1.6821350 1.4293790
-H 2.7648383 -0.8448113 -0.0773564
-C 0.8216669 0.0945167 -1.3194113
-H 0.4763624 -0.0340714 -2.3720648
-C 0.6296622 -1.1665443 -0.4342955
-H 0.8878319 -2.1676573 -0.8342438
-C 1.3275161 1.1691248 -0.6524879
-H 1.7233048 2.1695354 -0.8040672
-C 1.3869923 0.6208394 0.7236658
-H 1.9489518 1.1522067 1.5052080
-C -0.1157108 0.4082473 1.0232074
-C -0.6271170 -1.0100936 0.3715070
-C -2.1749252 0.7128623 -0.3072328
-H -0.2153014 0.2524175 2.3769326
-H -0.8257316 -1.7189269 1.1424722
-H -2.9966624 1.3408937 -0.7151348
-C -1.0701102 1.2796019 0.3674517
-H -1.2361147 2.4895914 0.5106430
-C -1.9571174 -0.9492901 -0.3698586
-H -1.8119854 -1.5059311 -1.4896932
-H -2.7771737 -1.3819449 0.1126796
-22
--388.082257190     xinge                    runpoint      275     runisomer      10     276.259
-C 1.8001634 -0.8560547 0.5332185
-H 1.8423505 -1.6867004 1.4297633
-H 2.6845331 -0.8459763 -0.0611252
-C 0.8215820 0.0979254 -1.3268364
-H 0.4393184 -0.0792341 -2.3459597
-C 0.6311897 -1.1781302 -0.4384347
-H 0.9109134 -2.0852398 -0.8401536
-C 1.3297835 1.1670075 -0.6436527
-H 1.7512366 2.1765330 -0.7824757
-C 1.3775258 0.6220491 0.7248305
-H 1.9371334 1.1323079 1.4687454
-C -0.1185099 0.4091799 1.0143317
-C -0.6212956 -1.0141921 0.3731719
-C -2.1808091 0.7059944 -0.3074522
-H -0.2056139 0.2626448 2.3489260
-H -0.8202308 -1.7163106 1.2586360
-H -2.9655965 1.3471258 -0.6892596
-C -1.0648943 1.2830528 0.3666145
-H -1.2048057 2.4326460 0.5068387
-C -1.9621874 -0.9376737 -0.3728820
-H -1.7822897 -1.4821005 -1.5156634
-H -2.7732752 -1.3918926 0.1288404
-22
--388.082943477     xinge                    runpoint      276     runisomer      10     277.32
-C 1.8003227 -0.8528279 0.5369991
-H 1.9001762 -1.6676314 1.4137420
-H 2.6159827 -0.8519016 -0.0454904
-C 0.8214368 0.1010410 -1.3358009
-H 0.4072492 -0.1146894 -2.3184678
-C 0.6341765 -1.1879251 -0.4417717
-H 0.9309899 -2.0241363 -0.8638974
-C 1.3327327 1.1635059 -0.6356369
-H 1.7712610 2.1783447 -0.7696503
-C 1.3676468 0.6219371 0.7270066
-H 1.9284196 1.1206553 1.4396839
-C -0.1226391 0.4088224 1.0094715
-C -0.6154056 -1.0185061 0.3767443
-C -2.1834504 0.6983127 -0.3064425
-H -0.1980061 0.2809325 2.2858473
-H -0.8044131 -1.7095022 1.3626577
-H -2.9368742 1.3498787 -0.6664321
-C -1.0644325 1.2883054 0.3649759
-H -1.1648389 2.3573588 0.5023899
-C -1.9659676 -0.9238374 -0.3784648
-H -1.7619954 -1.4411050 -1.5135539
-H -2.7777434 -1.4105149 0.1495860
-22
--388.075753902     xinge                    runpoint      277     runisomer      10     261.777
-C 1.7981306 -0.8508574 0.5429210
-H 1.9552482 -1.6272895 1.3841212
-H 2.5831858 -0.8610390 -0.0465065
-C 0.8213092 0.1037955 -1.3454808
-H 0.3796412 -0.1389732 -2.2953040
-C 0.6380198 -1.1939607 -0.4431678
-H 0.9543851 -2.0066014 -0.9153146
-C 1.3363717 1.1588678 -0.6288751
-H 1.7820343 2.1724870 -0.7652839
-C 1.3571418 0.6200109 0.7295107
-H 1.9280064 1.1227056 1.4263548
-C -0.1279856 0.4071661 1.0084527
-C -0.6096744 -1.0233080 0.3828849
-C -2.1821789 0.6897834 -0.3038182
-H -0.1935771 0.3065878 2.1917548
-H -0.7787903 -1.6935946 1.4418957
-H -2.9178505 1.3533285 -0.6504808
-C -1.0685390 1.2934048 0.3622678
-H -1.1196523 2.2855364 0.4993286
-C -1.9687691 -0.9083870 -0.3858284
-H -1.7526665 -1.3847358 -1.4842447
-H -2.7838473 -1.4332139 0.1686974
-22
--388.079076629     xinge                    runpoint      278     runisomer      10     270.587
-C 1.7931025 -0.8498329 0.5509090
-H 2.0050627 -1.5718749 1.3477390
-H 2.5956178 -0.8716675 -0.0717961
-C 0.8213101 0.1062098 -1.3550855
-H 0.3555641 -0.1515180 -2.2815545
-C 0.6427431 -1.1965125 -0.4425993
-H 0.9795964 -2.0285030 -0.9915169
-C 1.3406019 1.1531614 -0.6237473
-H 1.7833647 2.1587276 -0.7690102
-C 1.3462276 0.6162170 0.7321238
-H 1.9363359 1.1391722 1.4304833
-C -0.1344684 0.4043296 1.0104545
-C -0.6042091 -1.0285279 0.3917697
-C -2.1768233 0.6806469 -0.2994246
-H -0.1939487 0.3379708 2.0782164
-H -0.7451168 -1.6681791 1.4898654
-H -2.9121585 1.3591023 -0.6433529
-C -1.0767843 1.2953418 0.3581884
-H -1.0727693 2.2509502 0.5012121
-C -1.9709475 -0.8918945 -0.3939006
-H -1.7547349 -1.3164010 -1.4325940
-H -2.7852565 -1.4547621 0.1802911
-22
--388.094666403     xinge                    runpoint      279     runisomer      10     305.981
-C 1.7866582 -0.8490882 0.5590057
-H 2.0489187 -1.5124225 1.3166057
-H 2.6383913 -0.8817001 -0.1112489
-C 0.8215150 0.1083046 -1.3640097
-H 0.3344754 -0.1521932 -2.2800824
-C 0.6489313 -1.1974433 -0.4411803
-H 0.9981948 -2.0669560 -1.0767643
-C 1.3452184 1.1462914 -0.6205461
-H 1.7762450 2.1390912 -0.7804332
-C 1.3356068 0.6110098 0.7351639
-H 1.9481693 1.1652793 1.4465762
-C -0.1419530 0.4005743 1.0131290
-C -0.5990695 -1.0339607 0.4033014
-C -2.1678707 0.6715347 -0.2934102
-H -0.2017119 0.3720968 1.9744480
-H -0.7056657 -1.6349808 1.5039586
-H -2.9180551 1.3646061 -0.6444109
-C -1.0887367 1.2921579 0.3526411
-H -1.0250829 2.2751781 0.5101934
-C -1.9727927 -0.8746657 -0.4011856
-H -1.7666043 -1.2423454 -1.3706506
-H -2.7782104 -1.4709334 0.1803765
-22
--388.095307719     xinge                    runpoint      280     runisomer      10     306.132
-C 1.7805410 -0.8477100 0.5645474
-H 2.0890931 -1.4630074 1.3060362
-H 2.6897326 -0.8890222 -0.1490692
-C 0.8219075 0.1100232 -1.3719279
-H 0.3168860 -0.1408905 -2.2906657
-C 0.6569713 -1.1982905 -0.4400889
-H 1.0036490 -2.1026622 -1.1551806
-C 1.3499403 1.1380449 -0.6194430
-H 1.7626241 2.1174980 -0.7991808
-C 1.3261180 0.6050829 0.7391153
-H 1.9561863 1.1938585 1.4665199
-C -0.1501625 0.3961650 1.0120899
-C -0.5942545 -1.0393405 0.4171619
-C -2.1563695 0.6632568 -0.2861750
-H -0.2208087 0.4061604 1.9329905
-H -0.6630310 -1.5971198 1.4846683
-H -2.9301231 1.3645600 -0.6512409
-C -1.1037237 1.2854068 0.3461319
-H -0.9775126 2.3395785 0.5226064
-C -1.9746013 -0.8565950 -0.4054195
-H -1.7834604 -1.1728339 -1.3219981
-H -2.7617926 -1.4791093 0.1672045
-22
--388.080505567     xinge                    runpoint      281     runisomer      10     276.344
-C 1.7758925 -0.8451480 0.5658070
-H 2.1285173 -1.4328603 1.3258959
-H 2.7345362 -0.8921626 -0.1744459
-C 0.8223789 0.1112182 -1.3787741
-H 0.3043721 -0.1175394 -2.3103720
-C 0.6668257 -1.1998297 -0.4401135
-H 0.9936928 -2.1253178 -1.2162479
-C 1.3544768 1.1281823 -0.6204763
-H 1.7448641 2.0987891 -0.8248807
-C 1.3183995 0.5991034 0.7442914
-H 1.9545750 1.2185101 1.4836442
-C -0.1588610 0.3911331 1.0048814
-C -0.5896797 -1.0442999 0.4326692
-C -2.1436804 0.6565030 -0.2782736
-H -0.2538782 0.4408367 1.9831670
-H -0.6201419 -1.5596017 1.4367431
-H -2.9423704 1.3539405 -0.6610215
-C -1.1205429 1.2781142 0.3394911
-H -0.9343734 2.4099102 0.5323090
-C -1.9766159 -0.8373949 -0.4039817
-H -1.7983534 -1.1192474 -1.3169436
-H -2.7377280 -1.4784647 0.1412574
-22
--388.089336995     xinge                    runpoint      282     runisomer      10     294.353
-C 1.7736961 -0.8418003 0.5628146
-H 2.1653305 -1.4194210 1.3714870
-H 2.7647852 -0.8903499 -0.1820999
-C 0.8227729 0.1117012 -1.3846592
-H 0.2989718 -0.0824694 -2.3348375
-C 0.6781471 -1.2023493 -0.4417311
-H 0.9688255 -2.1306160 -1.2539981
-C 1.3586094 1.1165939 -0.6235737
-H 1.7248863 2.0869092 -0.8569346
-C 1.3127794 0.5936139 0.7507442
-H 1.9402440 1.2348596 1.4939498
-C -0.1682865 0.3856480 0.9950609
-C -0.5851910 -1.0482107 0.4484333
-C -2.1312733 0.6516757 -0.2703247
-H -0.2970655 0.4759643 2.0831923
-H -0.5800406 -1.5308916 1.3728243
-H -2.9503077 1.3298389 -0.6714695
-C -1.1377308 1.2725101 0.3334969
-H -0.9005987 2.4631654 0.5351815
-C -1.9785209 -0.8173916 -0.3962555
-H -1.8083915 -1.0843459 -1.3647644
-H -2.7103941 -1.4702885 0.1053831
-22
--388.098948569     xinge                    runpoint      283     runisomer      10     316.433
-C 1.7749759 -0.8385920 0.5567801
-H 2.1930297 -1.4133900 1.4280053
-H 2.7768819 -0.8833114 -0.1701837
-C 0.8229510 0.1112924 -1.3897694
-H 0.3024531 -0.0367729 -2.3596699
-C 0.6904024 -1.2058849 -0.4452194
-H 0.9309787 -2.1176206 -1.2654985
-C 1.3622462 1.1034699 -0.6285962
-H 1.7034355 2.0829346 -0.8941104
-C 1.3092653 0.5889975 0.7583180
-H 1.9127235 1.2407224 1.4959891
-C -0.1788252 0.3801593 0.9866824
-C -0.5806485 -1.0499492 0.4620673
-C -2.1205807 0.6488456 -0.2629572
-H -0.3439504 0.5082292 2.1847703
-H -0.5449873 -1.5249017 1.3175111
-H -2.9517222 1.2919428 -0.6812758
-C -1.1537913 1.2699202 0.3288732
-H -0.8797046 2.4885308 0.5293992
-C -1.9792814 -0.7976095 -0.3846948
-H -1.8167795 -1.0606089 -1.4408374
-H -2.6867716 -1.4584108 0.0646133
-22
--388.089087318     xinge                    runpoint      284     runisomer      10     295.978
-C 1.7804601 -0.8362644 0.5490736
-H 2.2054481 -1.4070243 1.4810920
-H 2.7702333 -0.8711526 -0.1391180
-C 0.8228368 0.1098508 -1.3942950
-H 0.3157681 0.0175938 -2.3814288
-C 0.7029681 -1.2102851 -0.4506780
-H 0.8829813 -2.0879438 -1.2503511
-C 1.3654273 1.0893418 -0.6353649
-H 1.6800635 2.0844680 -0.9342862
-C 1.3075804 0.5854250 0.7666691
-H 1.8739705 1.2362111 1.4907726
-C -0.1906325 0.3750369 0.9816587
-C -0.5760593 -1.0481590 0.4709477
-C -2.1128235 0.6477786 -0.2567530
-H -0.3899304 0.5346989 2.2641399
-H -0.5152658 -1.5574980 1.2989138
-H -2.9469127 1.2424332 -0.6903024
-C -1.1673359 1.2711509 0.3262932
-H -0.8737516 2.4821900 0.5145225
-C -1.9777661 -0.7789239 -0.3722684
-H -1.8267505 -1.0402219 -1.5153753
-H -2.6751042 -1.4486329 0.0247496
-22
--388.084362750     xinge                    runpoint      285     runisomer      10     286.102
-C 1.7902918 -0.8351602 0.5408493
-H 2.1992846 -1.3965127 1.5212026
-H 2.7475676 -0.8543326 -0.0916927
-C 0.8224414 0.1072830 -1.3983968
-H 0.3388118 0.0779615 -2.3981512
-C 0.7151881 -1.2151143 -0.4579282
-H 0.8284965 -2.0466490 -1.2116263
-C 1.3682637 1.0749604 -0.6436612
-H 1.6538331 2.0869795 -0.9747087
-C 1.3071852 0.5827883 0.7752197
-H 1.8284007 1.2241494 1.4820700
-C -0.2036381 0.3704893 0.9806378
-C -0.5714756 -1.0426673 0.4747147
-C -2.1087940 0.6480516 -0.2521304
-H -0.4322094 0.5537379 2.3125581
-H -0.4906913 -1.6302072 1.3192325
-H -2.9388546 1.1857266 -0.6997429
-C -1.1772861 1.2766264 0.3262711
-H -0.8835763 2.4446001 0.4910167
-C -1.9732546 -0.7619309 -0.3608307
-H -1.8391271 -1.0190705 -1.5704020
-H -2.6813581 -1.4457520 -0.0101460
-22
--388.096681454     xinge                    runpoint      286     runisomer      10     314.036
-C 1.8038397 -0.8353137 0.5331642
-H 2.1739559 -1.3810360 1.5432203
-H 2.7169790 -0.8336307 -0.0342373
-C 0.8218588 0.1035270 -1.4021912
-H 0.3704576 0.1412358 -2.4094843
-C 0.7264191 -1.2194197 -0.4662697
-H 0.7718670 -2.0048607 -1.1583069
-C 1.3708727 1.0610993 -0.6531904
-H 1.6241103 2.0859187 -1.0126145
-C 1.3073240 0.5806662 0.7831269
-H 1.7827163 1.2103711 1.4766028
-C -0.2176093 0.3666268 0.9837997
-C -0.5668121 -1.0349872 0.4754282
-C -2.1086630 0.6492325 -0.2491965
-H -0.4689520 0.5645253 2.3273948
-H -0.4729933 -1.7246836 1.3526642
-H -2.9329991 1.1278907 -0.7121406
-C -1.1831228 1.2862084 0.3289969
-H -0.9084359 2.3810534 0.4602938
-C -1.9656958 -0.7473538 -0.3511489
-H -1.8531918 -0.9956288 -1.5979544
-H -2.7052960 -1.4496277 -0.0394365
-22
--388.103773088     xinge                    runpoint      287     runisomer      10     330.454
-C 1.8194878 -0.8365831 0.5272000
-H 2.1308763 -1.3616786 1.5453688
-H 2.6948631 -0.8098970 0.0220019
-C 0.8212469 0.0985323 -1.4057518
-H 0.4087819 0.2042114 -2.4164761
-C 0.7361523 -1.2215049 -0.4742948
-H 0.7169545 -1.9823438 -1.1073125
-C 1.3733331 1.0484085 -0.6635637
-H 1.5909601 2.0782513 -1.0458067
-C 1.3071814 0.5784433 0.7894029
-H 1.7444143 1.2024714 1.4826127
-C -0.2322187 0.3635370 0.9911937
-C -0.5619883 -1.0268797 0.4749984
-C -2.1119833 0.6510698 -0.2477084
-H -0.4987538 0.5665427 2.3083617
-H -0.4640031 -1.8198021 1.3755037
-H -2.9357777 1.0752152 -0.7307162
-C -1.1851216 1.2987318 0.3342058
-H -0.9447333 2.3059827 0.4251273
-C -1.9556500 -0.7361483 -0.3433703
-H -1.8675416 -0.9697135 -1.5955568
-H -2.7403875 -1.4549507 -0.0647650
-22
--388.094420690     xinge                    runpoint      288     runisomer      10     309.101
-C 1.8348517 -0.8387615 0.5241138
-H 2.0729836 -1.3409999 1.5289509
-H 2.7038800 -0.7834397 0.0630810
-C 0.8207884 0.0922447 -1.4091304
-H 0.4514114 0.2638136 -2.4210243
-C 0.7442220 -1.2194973 -0.4804973
-H 0.6648887 -2.0008401 -1.0766650
-C 1.3756688 1.0373336 -0.6743093
-H 1.5551613 2.0631346 -1.0729834
-C 1.3061928 0.5756984 0.7933237
-H 1.7184613 1.2056295 1.5053238
-C -0.2470972 0.3613233 1.0028069
-C -0.5570509 -1.0195339 0.4743416
-C -2.1180083 0.6536138 -0.2472254
-H -0.5204166 0.5593502 2.2565975
-H -0.4642460 -1.9012166 1.3761944
-H -2.9512809 1.0320947 -0.7575485
-C -1.1844322 1.3113850 0.3411962
-H -0.9843655 2.2501880 0.3896710
-C -1.9439505 -0.7291819 -0.3374319
-H -1.8804347 -0.9419535 -1.5638167
-H -2.7776973 -1.4550828 -0.0876169
-22
--388.088677469     xinge                    runpoint      289     runisomer      10     298.836
-C 1.8482610 -0.8415531 0.5241372
-H 2.0044558 -1.3231931 1.4991212
-H 2.7561086 -0.7543069 0.0825629
-C 0.8206604 0.0846333 -1.4123879
-H 0.4959458 0.3171787 -2.4250588
-C 0.7506814 -1.2132395 -0.4848384
-H 0.6154045 -2.0621548 -1.0675702
-C 1.3778444 1.0280768 -0.6848996
-H 1.5180346 2.0420875 -1.0938443
-C 1.3042783 0.5726025 0.7948591
-H 1.7047692 1.2183856 1.5422514
-C -0.2618531 0.3600941 1.0184492
-C -0.5521426 -1.0136160 0.4737442
-C -2.1261535 0.6571586 -0.2474002
-H -0.5331173 0.5427410 2.1757997
-H -0.4732143 -1.9606763 1.3512146
-H -2.9781180 0.9997479 -0.7915692
-C -1.1826518 1.3202877 0.3491561
-H -1.0172182 2.2553108 0.3571314
-C -1.9314116 -0.7269067 -0.3331832
-H -1.8898791 -0.9137433 -1.5062077
-H -2.8095290 -1.4454513 -0.1081499
-22
--388.111764919     xinge                    runpoint      290     runisomer      10     354.234
-C 1.8601070 -0.8443438 0.5259481
-H 1.9301949 -1.3143637 1.4658645
-H 2.8379664 -0.7245123 0.0879587
-C 0.8210201 0.0757314 -1.4156373
-H 0.5402781 0.3615809 -2.4298097
-C 0.7553808 -1.2046432 -0.4886817
-H 0.5714045 -2.1441793 -1.0651535
-C 1.3797656 1.0205914 -0.6947953
-H 1.4811819 2.0188034 -1.1090828
-C 1.3017137 0.5698202 0.7945948
-H 1.6996702 1.2338827 1.5844082
-C -0.2760082 0.3598412 1.0373630
-C -0.5474412 -1.0094774 0.4731992
-C -2.1361795 0.6619859 -0.2481213
-H -0.5373716 0.5175280 2.0764746
-H -0.4898529 -1.9936880 1.3010683
-H -3.0099106 0.9770554 -0.8285128
-C -1.1807416 1.3244527 0.3575431
-H -1.0412801 2.3291546 0.3271803
-C -1.9187205 -0.7292230 -0.3302186
-H -1.8936494 -0.8874675 -1.4309120
-H -2.8308568 -1.4245503 -0.1253396
-22
--388.135425095     xinge                    runpoint      291     runisomer      10     407.514
-C 1.8717124 -0.8462603 0.5275934
-H 1.8546751 -1.3215259 1.4421627
-H 2.9247560 -0.6981399 0.0913088
-C 0.8220085 0.0656710 -1.4190469
-H 0.5826774 0.3943999 -2.4355614
-C 0.7580841 -1.1957977 -0.4932207
-H 0.5374568 -2.2228785 -1.0564967
-C 1.3813044 1.0146196 -0.7034803
-H 1.4461481 1.9984286 -1.1201565
-C 1.2988610 0.5680553 0.7932922
-H 1.6991269 1.2447421 1.6217506
-C -0.2887747 0.3602519 1.0573491
-C -0.5431267 -1.0072614 0.4725525
-C -2.1479711 0.6681816 -0.2494048
-H -0.5376787 0.4871487 1.9855779
-H -0.5127829 -1.9983217 1.2285934
-H -3.0388760 0.9623228 -0.8629618
-C -1.1789997 1.3269616 0.3658169
-H -1.0617938 2.4324186 0.3001148
-C -1.9064237 -0.7354853 -0.3275170
-H -1.8894302 -0.8667543 -1.3544541
-H -2.8394107 -1.3936102 -0.1375393
-22
--388.114736906     xinge                    runpoint      292     runisomer      10     357.84
-C 1.8839870 -0.8466640 0.5278280
-H 1.7808824 -1.3487015 1.4361103
-H 2.9976542 -0.6790769 0.1008775
-C 0.8237632 0.0546819 -1.4228133
-H 0.6217294 0.4132793 -2.4419715
-C 0.7587140 -1.1880511 -0.4989788
-H 0.5167999 -2.2831087 -1.0361848
-C 1.3823155 1.0098194 -0.7105352
-H 1.4141095 1.9860147 -1.1287068
-C 1.2960135 0.5677645 0.7915911
-H 1.7003390 1.2460683 1.6468043
-C -0.2988255 0.3606900 1.0740270
-C -0.5393870 -1.0068627 0.4715026
-C -2.1612424 0.6756540 -0.2512279
-H -0.5456195 0.4583269 1.9543621
-H -0.5403076 -1.9756410 1.1390474
-H -3.0588878 0.9542949 -0.8903719
-C -1.1778625 1.3307615 0.3733489
-H -1.0817589 2.5273352 0.2783330
-C -1.8949009 -0.7446103 -0.3232205
-H -1.8752209 -0.8560581 -1.3034437
-H -2.8354462 -1.3560144 -0.1429743
-22
--388.078726551     xinge                    runpoint      293     runisomer      10     275.141
-C 1.8971267 -0.8455936 0.5267789
-H 1.7116653 -1.3927764 1.4435890
-H 3.0462480 -0.6698728 0.1204641
-C 0.8264223 0.0430639 -1.4271008
-H 0.6562489 0.4164456 -2.4486525
-C 0.7573862 -1.1821357 -0.5060352
-H 0.5109303 -2.3172277 -1.0036635
-C 1.3826651 1.0059396 -0.7157173
-H 1.3857538 1.9843980 -1.1357353
-C 1.2933859 0.5691013 0.7899293
-H 1.7018469 1.2359181 1.6554197
-C -0.3051431 0.3608080 1.0842405
-C -0.5364038 -1.0077149 0.4694764
-C -2.1754419 0.6841898 -0.2534706
-H -0.5702807 0.4346031 2.0181063
-H -0.5704509 -1.9323345 1.0415694
-H -3.0666810 0.9523418 -0.9080043
-C -1.1779303 1.3371989 0.3796412
-H -1.1013304 2.5943030 0.2641172
-C -1.8843257 -0.7553494 -0.3156548
-H -1.8498676 -0.8585030 -1.3021364
-H -2.8216464 -1.3168531 -0.1400396
-22
--388.083208727     xinge                    runpoint      294     runisomer      10     278.265
-C 1.9106969 -0.8436179 0.5254174
-H 1.6514949 -1.4451489 1.4528383
-H 3.0660430 -0.6717797 0.1508680
-C 0.8301269 0.0311487 -1.4319957
-H 0.6852604 0.4030202 -2.4556472
-C 0.7543567 -1.1784359 -0.5142270
-H 0.5201008 -2.3222099 -0.9607885
-C 1.3822204 1.0029557 -0.7190120
-H 1.3614481 1.9927933 -1.1410233
-C 1.2911228 0.5719426 0.7885175
-H 1.7033152 1.2149673 1.6465812
-C -0.3084514 0.3609348 1.0909644
-C -0.5342932 -1.0083745 0.4654593
-C -2.1897968 0.6934946 -0.2559253
-H -0.6015387 0.4121430 2.1385864
-H -0.6014560 -1.8856925 0.9513067
-H -3.0620103 0.9563916 -0.9151628
-C -1.1797673 1.3465884 0.3843953
-H -1.1196546 2.6254204 0.2589490
-C -1.8746004 -0.7665972 -0.3054492
-H -1.8139367 -0.8733476 -1.3472305
-H -2.8030765 -1.2824755 -0.1274449
-22
--388.092136095     xinge                    runpoint      295     runisomer      10     299.643
-C 1.9238729 -0.8413942 0.5246989
-H 1.6053616 -1.4967636 1.4535528
-H 3.0568661 -0.6849952 0.1909123
-C 0.8350118 0.0192649 -1.4374700
-H 0.7080560 0.3731813 -2.4636717
-C 0.7499856 -1.1770812 -0.5232203
-H 0.5436058 -2.2984342 -0.9108340
-C 1.3808364 1.0010288 -0.7206075
-H 1.3415046 2.0072785 -1.1433363
-C 1.2892674 0.5759238 0.7873369
-H 1.7055672 1.1863694 1.6224750
-C -0.3098454 0.3613029 1.0981724
-C -0.5329733 -1.0063742 0.4581397
-C -2.2033715 0.7031964 -0.2582870
-H -0.6262615 0.3886630 2.2644111
-H -0.6330981 -1.8650470 0.8880739
-H -3.0475566 0.9668787 -0.9133455
-C -1.1837881 1.3587227 0.3875212
-H -1.1357216 2.6186215 0.2636424
-C -1.8653447 -0.7774082 -0.2951810
-H -1.7706053 -0.8972248 -1.4119108
-H -2.7862705 -1.2594874 -0.1044455
-22
--388.087979759     xinge                    runpoint      296     runisomer      10     293.979
-C 1.9355738 -0.8394540 0.5252696
-H 1.5770669 -1.5407989 1.4402783
-H 3.0232255 -0.7087069 0.2377097
-C 0.8411958 0.0077105 -1.4433829
-H 0.7242796 0.3281442 -2.4740220
-C 0.7447277 -1.1778468 -0.5325065
-H 0.5796471 -2.2506082 -0.8585215
-C 1.3783506 1.0003619 -0.7208127
-H 1.3262621 2.0227288 -1.1412044
-C 1.2877126 0.5804413 0.7860912
-H 1.7109163 1.1558653 1.5889285
-C -0.3099039 0.3619566 1.1076458
-C -0.5322073 -0.9999603 0.4469405
-C -2.2151440 0.7128568 -0.2601504
-H -0.6386235 0.3646125 2.3686959
-H -0.6662457 -1.8914828 0.8638190
-H -3.0286558 0.9847135 -0.9062707
-C -1.1902112 1.3730688 0.3891186
-H -1.1486089 2.5757881 0.2784230
-C -1.8561967 -0.7869660 -0.2871939
-H -1.7246685 -0.9268288 -1.4711621
-H -2.7763918 -1.2528212 -0.0712326
-22
--388.091650834     xinge                    runpoint      297     runisomer      10     301.285
-C 1.9443493 -0.8382103 0.5275659
-H 1.5685942 -1.5729117 1.4116876
-H 2.9765018 -0.7409596 0.2864467
-C 0.8487723 -0.0032604 -1.4495237
-H 0.7339781 0.2699261 -2.4881029
-C 0.7391452 -1.1798463 -0.5413786
-H 0.6249973 -2.1910506 -0.8105672
-C 1.3746042 1.0010576 -0.7199776
-H 1.3159821 2.0347517 -1.1336512
-C 1.2861962 0.5847094 0.7842078
-H 1.7233194 1.1313873 1.5551655
-C -0.3088995 0.3629450 1.1197461
-C -0.5319942 -0.9903932 0.4329144
-C -2.2241340 0.7220217 -0.2610571
-H -0.6372842 0.3411190 2.4406409
-H -0.6983788 -1.9509185 0.8713273
-H -3.0121804 1.0110907 -0.8991544
-C -1.1990681 1.3886549 0.3894528
-H -1.1575164 2.5043839 0.3027649
-C -1.8472180 -0.7947412 -0.2828060
-H -1.6808689 -0.9597040 -1.5104571
-H -2.7736863 -1.2637660 -0.0293907
-22
--388.092721881     xinge                    runpoint      298     runisomer      10     301.288
-C 1.9482354 -0.8379708 0.5319244
-H 1.5799371 -1.5909942 1.3694952
-H 2.9369453 -0.7788068 0.3304583
-C 0.8577895 -0.0134432 -1.4556917
-H 0.7376357 0.2009748 -2.5065885
-C 0.7338534 -1.1811906 -0.5489267
-H 0.6752960 -2.1435257 -0.7757269
-C 1.3694617 1.0030453 -0.7184497
-H 1.3107335 2.0408169 -1.1205409
-C 1.2844051 0.5879695 0.7810796
-H 1.7471288 1.1207250 1.5307480
-C -0.3070025 0.3643389 1.1342692
-C -0.5325198 -0.9802661 0.4177139
-C -2.2296480 0.7303033 -0.2606751
-H -0.6225773 0.3192630 2.4760880
-H -0.7241981 -2.0136188 0.8957261
-H -3.0038428 1.0467688 -0.8965659
-C -1.2102477 1.4036303 0.3889437
-H -1.1616267 2.4229701 0.3350686
-C -1.8389804 -0.8005962 -0.2825002
-H -1.6431502 -0.9940041 -1.5230812
-H -2.7728635 -1.2896338 0.0178808
-22
--388.078029075     xinge                    runpoint      299     runisomer      10     266.574
-C 1.9453008 -0.8388108 0.5384367
-H 1.6087470 -1.5954815 1.3182970
-H 2.9276739 -0.8195162 0.3632590
-C 0.8682359 -0.0226680 -1.4617947
-H 0.7362049 0.1238790 -2.5285185
-C 0.7293009 -1.1795681 -0.5542849
-H 0.7273438 -2.1366528 -0.7619901
-C 1.3628365 1.0060639 -0.7165509
-H 1.3103345 2.0406827 -1.1026185
-C 1.2822687 0.5898561 0.7765688
-H 1.7837363 1.1272777 1.5196141
-C -0.3043519 0.3661734 1.1508345
-C -0.5338032 -0.9713672 0.4026341
-C -2.2315536 0.7375010 -0.2590288
-H -0.5953877 0.3000261 2.4734237
-H -0.7397413 -2.0590290 0.9257270
-H -3.0049601 1.0908620 -0.8996668
-C -1.2235671 1.4147365 0.3881194
-H -1.1596386 2.3676811 0.3729977
-C -1.8322736 -0.8047027 -0.2862409
-H -1.6146271 -1.0282179 -1.5068943
-H -2.7663602 -1.3252837 0.0662674
-22
--388.071090142     xinge                    runpoint      300     runisomer      10     253.881
-C 1.9353235 -0.8403686 0.5465538
-H 1.6497778 -1.5906390 1.2664359
-H 2.9554183 -0.8616291 0.3823127
-C 0.8800257 -0.0307863 -1.4679046
-H 0.7310850 0.0413752 -2.5509960
-C 0.7256309 -1.1745627 -0.5571529
-H 0.7807279 -2.1768278 -0.7705795
-C 1.3546981 1.0096886 -0.7145644
-H 1.3143826 2.0363787 -1.0813941
-C 1.2801581 0.5905765 0.7712577
-H 1.8290659 1.1479299 1.5172004
-C -0.3010602 0.3683946 1.1689800
-C -0.5356422 -0.9645352 0.3885652
-C -2.2303541 0.7436440 -0.2565789
-H -0.5569467 0.2843477 2.4326765
-H -0.7431872 -2.0774732 0.9544759
-H -3.0117501 1.1401885 -0.9054612
-C -1.2387805 1.4185907 0.3874158
-H -1.1496911 2.3776000 0.4158219
-C -1.8277730 -0.8073803 -0.2936787
-H -1.5977004 -1.0610891 -1.4630258
-H -2.7480295 -1.3649817 0.1113140
-22
--388.098889321     xinge                    runpoint      301     runisomer      10     320.235
-C 1.9204037 -0.8418586 0.5549653
-H 1.6951103 -1.5861261 1.2267221
-H 3.0029590 -0.9033647 0.3893434
-C 0.8930054 -0.0376942 -1.4742139
-H 0.7240178 -0.0434339 -2.5698786
-C 0.7230198 -1.1683638 -0.5578453
-H 0.8341168 -2.2398002 -0.7954693
-C 1.3450786 1.0133751 -0.7127218
-H 1.3223390 2.0317281 -1.0589072
-C 1.2787011 0.5906781 0.7660778
-H 1.8755229 1.1758551 1.5147708
-C -0.2971804 0.3708621 1.1880422
-C -0.5377234 -0.9600666 0.3761663
-C -2.2269984 0.7488500 -0.2540716
-H -0.5091824 0.2730716 2.3569955
-H -0.7341207 -2.0655325 0.9778157
-H -3.0180027 1.1900707 -0.9089653
-C -1.2552495 1.4157996 0.3872256
-H -1.1328252 2.4467274 0.4642953
-C -1.8258872 -0.8089551 -0.3041586
-H -1.5938721 -1.0918722 -1.3965681
-H -2.7148518 -1.4035874 0.1492676
-22
--388.089259628     xinge                    runpoint      101     runisomer      105     311.823
-C 2.7472734 -0.7712590 0.1829040
-H 2.1919848 -1.4090726 0.8697004
-H 3.8590518 -0.8047379 0.0655012
-C 1.7897983 0.0902002 -1.8446606
-H 1.3450865 0.2112508 -2.7343955
-C 2.1456625 -1.0100568 -1.2265829
-H 2.3379508 -1.9939077 -1.7139008
-C 1.7264745 1.2136177 -0.8939240
-H 1.4771655 2.1937288 -1.3398584
-C 2.2427330 0.7282856 0.3607427
-H 2.3588367 1.3755881 1.3192026
-C -1.7516418 0.0100917 1.8765671
-C -2.2314278 -1.1112369 1.1828461
-C -2.2329670 0.7249145 -0.3503377
-H -1.4388241 0.1434970 2.9093082
-H -2.1414280 -2.1324901 1.5992775
-H -2.3217466 1.4580535 -1.0947022
-C -1.7797515 1.1040801 0.9251841
-H -1.2536380 2.1149162 1.2265869
-C -2.6751485 -0.7806735 -0.1928344
-H -2.3298796 -1.4225783 -0.9501778
-H -3.8776300 -0.4747856 -0.3924351
-22
--388.083870459     xinge                    runpoint      100     runisomer      105     298.301
-C 2.7403794 -0.7736199 0.1902279
-H 2.1729158 -1.4118654 0.8784400
-H 3.8503378 -0.8084291 0.1027012
-C 1.7677137 0.1048531 -1.8522518
-H 1.3061494 0.1304588 -2.7244442
-C 2.1322897 -1.0124795 -1.2110127
-H 2.3522575 -2.0486648 -1.7179322
-C 1.7213369 1.2260073 -0.9041980
-H 1.4718218 2.1494898 -1.3253938
-C 2.2346105 0.7168441 0.3707156
-H 2.3521865 1.4102450 1.3592582
-C -1.7380422 -0.0046357 1.8734188
-C -2.2170411 -1.1117120 1.1774032
-C -2.2316968 0.7332310 -0.3610706
-H -1.4178763 0.1410171 2.8812824
-H -2.1294616 -2.1230558 1.5773902
-H -2.2739479 1.4719700 -1.1074183
-C -1.7746408 1.1039665 0.9176234
-H -1.2382601 2.1449012 1.2121726
-C -2.6597876 -0.7788271 -0.1884944
-H -2.3160088 -1.3581592 -0.8996309
-H -3.8528716 -0.5060599 -0.3824421
-22
--388.101639055     xinge                    runpoint      99     runisomer      105     339.971
-C 2.7313280 -0.7739430 0.1962797
-H 2.1630021 -1.4171496 0.8912124
-H 3.8351164 -0.8156415 0.1462872
-C 1.7462227 0.1193599 -1.8559656
-H 1.2505541 0.0515129 -2.7565588
-C 2.1210333 -1.0174453 -1.1962356
-H 2.3591243 -2.0842324 -1.7134244
-C 1.7182856 1.2353051 -0.9116804
-H 1.4609978 2.1227745 -1.3065140
-C 2.2262847 0.7079906 0.3796843
-H 2.3437235 1.4261199 1.3751220
-C -1.7254481 -0.0198492 1.8678552
-C -2.2022127 -1.1117789 1.1737271
-C -2.2291975 0.7408618 -0.3679116
-H -1.3939724 0.1341600 2.8586324
-H -2.1220119 -2.1129734 1.5535432
-H -2.2307220 1.4881318 -1.1342198
-C -1.7685508 1.1055341 0.9092874
-H -1.2391894 2.1527923 1.1892949
-C -2.6473814 -0.7719895 -0.1824742
-H -2.2873936 -1.3256422 -0.8869752
-H -3.8051084 -0.5522190 -0.3647837
-22
--388.115574862     xinge                    runpoint      98     runisomer      105     374.5
-C 2.7199006 -0.7724027 0.2013444
-H 2.1624685 -1.4233937 0.9064237
-H 3.8155562 -0.8261260 0.1946826
-C 1.7249526 0.1325220 -1.8569483
-H 1.1878539 -0.0239502 -2.8105134
-C 2.1117817 -1.0245384 -1.1829046
-H 2.3568814 -2.0949791 -1.6981582
-C 1.7176086 1.2399956 -0.9156119
-H 1.4400034 2.1309991 -1.2899943
-C 2.2177061 0.7021650 0.3875149
-H 2.3334108 1.4209654 1.3648656
-C -1.7138250 -0.0349530 1.8596150
-C -2.1869778 -1.1112756 1.1716131
-C -2.2254445 0.7481924 -0.3711110
-H -1.3658636 0.1231115 2.8457423
-H -2.1186418 -2.1076900 1.5302430
-H -2.1922476 1.5012223 -1.1696569
-C -1.7615165 1.1086828 0.9002130
-H -1.2557077 2.1380622 1.1592215
-C -2.6379768 -0.7600059 -0.1745779
-H -2.2396336 -1.3301252 -0.9187947
-H -3.7402317 -0.6113234 -0.3407506
-22
--388.111562304     xinge                    runpoint      97     runisomer      105     365.418
-C 2.7059489 -0.7691833 0.2057091
-H 2.1705493 -1.4292133 0.9226807
-H 3.7943202 -0.8393292 0.2460996
-C 1.7032458 0.1430230 -1.8568409
-H 1.1306545 -0.0907869 -2.8617024
-C 2.1043326 -1.0331127 -1.1714330
-H 2.3450845 -2.0801290 -1.6721620
-C 1.7191222 1.2401748 -0.9159332
-H 1.4089620 2.1736633 -1.2753630
-C 2.2088485 0.6994443 0.3939202
-H 2.3216018 1.3955387 1.3303682
-C -1.7029385 -0.0492699 1.8489858
-C -2.1714128 -1.1102254 1.1707523
-C -2.2204657 0.7556640 -0.3712201
-H -1.3338482 0.1076767 2.8421949
-H -2.1189825 -2.1114412 1.5095982
-H -2.1590451 1.5050231 -1.2064228
-C -1.7537190 1.1130104 0.8904163
-H -1.2847228 2.1047128 1.1243898
-C -2.6298075 -0.7447178 -0.1668545
-H -2.1827637 -1.3542598 -0.9729108
-H -3.6713455 -0.6804130 -0.3129033
-22
--388.096557933     xinge                    runpoint      96     runisomer      105     327.944
-C 2.6894802 -0.7644484 0.2096281
-H 2.1853941 -1.4336478 0.9390348
-H 3.7735051 -0.8543982 0.2986212
-C 1.6808148 0.1497163 -1.8565822
-H 1.0867127 -0.1435341 -2.8949849
-C 2.0983961 -1.0423034 -1.1619977
-H 2.3244548 -2.0435258 -1.6375983
-C 1.7221143 1.2374908 -0.9131699
-H 1.3738062 2.2324950 -1.2561738
-C 2.1996947 0.6994907 0.3983455
-H 2.3091351 1.3543661 1.2781755
-C -1.6923551 -0.0620365 1.8367538
-C -2.1556389 -1.1090131 1.1707449
-C -2.2143769 0.7635069 -0.3688726
-H -1.2998362 0.0873524 2.8433093
-H -2.1228134 -2.1250057 1.4925319
-H -2.1318280 1.4951718 -1.2381824
-C -1.7455378 1.1176485 0.8798761
-H -1.3200959 2.0630427 1.0886831
-C -2.6201865 -0.7280513 -0.1612660
-H -2.1287655 -1.3795203 -1.0251206
-H -3.6200084 -0.7566525 -0.2853504
-22
--388.084950715     xinge                    runpoint      95     runisomer      105     300.574
-C 2.6707137 -0.7583478 0.2133075
-H 2.2042418 -1.4362461 0.9550510
-H 3.7538001 -0.8701499 0.3501693
-C 1.6577027 0.1518123 -1.8564662
-H 1.0592905 -0.1783235 -2.9035687
-C 2.0935691 -1.0508554 -1.1544528
-H 2.2971964 -1.9953725 -1.5995639
-C 1.7257548 1.2337576 -0.9078586
-H 1.3417147 2.2871811 -1.2270015
-C 2.1901841 0.7014076 0.3997065
-H 2.2977013 1.3078254 1.2222813
-C -1.6815281 -0.0724690 1.8239402
-C -2.1398295 -1.1083963 1.1711217
-C -2.2074203 0.7716487 -0.3646977
-H -1.2665048 0.0618583 2.8429325
-H -2.1299162 -2.1451218 1.4786817
-H -2.1111886 1.4700971 -1.2608249
-C -1.7375825 1.1211236 0.8685472
-H -1.3523147 2.0312724 1.0575466
-C -2.6069524 -0.7110757 -0.1587597
-H -2.0845345 -1.3952988 -1.0617686
-H -3.6058650 -0.8394554 -0.2620182
-22
--388.094115805     xinge                    runpoint      94     runisomer      105     323.227
-C 2.6500667 -0.7510467 0.2169157
-H 2.2237826 -1.4369588 0.9706936
-H 3.7344025 -0.8850769 0.3984517
-C 1.6341322 0.1488978 -1.8563956
-H 1.0489492 -0.1929891 -2.8856909
-C 2.0893103 -1.0569228 -1.1482364
-H 2.2673071 -1.9544410 -1.5670289
-C 1.7293736 1.2301821 -0.9003535
-H 1.3179250 2.3240801 -1.1859797
-C 2.1801722 0.7036943 0.3962532
-H 2.2901682 1.2730336 1.1855615
-C -1.6699257 -0.0798726 1.8115187
-C -2.1242047 -1.1092803 1.1713710
-C -2.1999501 0.7797489 -0.3593020
-H -1.2362726 0.0316276 2.8360930
-H -2.1398217 -2.1661553 1.4670032
-H -2.0973903 1.4309748 -1.2728527
-C -1.7304376 1.1218081 0.8565119
-H -1.3714997 2.0301990 1.0364960
-C -2.5901256 -0.6944302 -0.1597578
-H -2.0528185 -1.3967315 -1.0771126
-H -3.6260716 -0.9281810 -0.2438886
-22
--388.115327692     xinge                    runpoint      93     runisomer      105     373.554
-C 2.6280672 -0.7427605 0.2205919
-H 2.2406021 -1.4358970 0.9860668
-H 3.7137215 -0.8974568 0.4410461
-C 1.6104522 0.1409226 -1.8559792
-H 1.0542455 -0.1870122 -2.8433341
-C 2.0850399 -1.0584161 -1.1425628
-H 2.2393064 -1.9439576 -1.5506852
-C 1.7324804 1.2273602 -0.8909360
-H 1.3053794 2.3362631 -1.1338400
-C 2.1695285 0.7049856 0.3865094
-H 2.2893734 1.2654283 1.1889640
-C -1.6571466 -0.0837885 1.8002188
-C -2.1090165 -1.1124050 1.1709774
-C -2.1924034 0.7872588 -0.3532639
-H -1.2106077 -0.0020375 2.8203610
-H -2.1516957 -2.1825965 1.4565062
-H -2.0902464 1.3814870 -1.2756269
-C -1.7240515 1.1193718 0.8443032
-H -1.3745958 2.0661918 1.0275377
-C -2.5715174 -0.6790152 -0.1644043
-H -2.0341861 -1.3819127 -1.0696116
-H -3.6583516 -1.0170851 -0.2299901
-22
--388.119361951     xinge                    runpoint      92     runisomer      105     383.748
-C 2.6052508 -0.7337802 0.2244624
-H 2.2515710 -1.4330524 1.0011088
-H 3.6903211 -0.9055730 0.4756488
-C 1.5872049 0.1282265 -1.8544260
-H 1.0710342 -0.1620917 -2.7834857
-C 2.0804412 -1.0545319 -1.1371784
-H 2.2146053 -1.9736917 -1.5544714
-C 1.7347060 1.2254639 -0.8799428
-H 1.3051481 2.3218012 -1.0727849
-C 2.1584225 0.7054269 0.3712241
-H 2.2948631 1.2827604 1.2291231
-C -1.6430073 -0.0841097 1.7903946
-C -2.0944968 -1.1180906 1.1694816
-C -2.1852724 0.7934934 -0.3470911
-H -1.1896753 -0.0371123 2.7962560
-H -2.1644408 -2.1908741 1.4467093
-H -2.0890750 1.3274259 -1.2735545
-C -1.7175966 1.1154098 0.8329831
-H -1.3671622 2.1236316 1.0279167
-C -2.5528452 -0.6658982 -0.1725060
-H -2.0279763 -1.3507630 -1.0403801
-H -3.6823932 -1.0975886 -0.2197397
-22
--388.103256528     xinge                    runpoint      91     runisomer      105     345.507
-C 2.5820884 -0.7244485 0.2286528
-H 2.2541081 -1.4281437 1.0154092
-H 3.6635843 -0.9079795 0.5003912
-C 1.5652946 0.1116052 -1.8502536
-H 1.0904705 -0.1232561 -2.7219063
-C 2.0755261 -1.0467155 -1.1327875
-H 2.1906854 -2.0286625 -1.5707080
-C 1.7357846 1.2243461 -0.8678234
-H 1.3164917 2.2832648 -1.0060202
-C 2.1473349 0.7062997 0.3530903
-H 2.3028521 1.3090963 1.2821261
-C -1.6275812 -0.0811157 1.7819714
-C -2.0807909 -1.1261102 1.1665475
-C -2.1790586 0.7977469 -0.3411642
-H -1.1722249 -0.0711642 2.7671965
-H -2.1769306 -2.1901817 1.4377891
-H -2.0928119 1.2757025 -1.2734745
-C -1.7100830 1.1120691 0.8237816
-H -1.3565380 2.1804800 1.0332516
-C -2.5351238 -0.6558938 -0.1834981
-H -2.0320464 -1.3054062 -0.9935850
-H -3.6875372 -1.1625200 -0.2132594
-22
--388.088959927     xinge                    runpoint      90     runisomer      105     309.759
-C 2.5589331 -0.7151218 0.2332797
-H 2.2463139 -1.4206616 1.0282407
-H 3.6339742 -0.9037364 0.5140983
-C 1.5460644 0.0922386 -1.8411226
-H 1.0979840 -0.0785521 -2.6855663
-C 2.0703282 -1.0372649 -1.1303699
-H 2.1649394 -2.0852741 -1.5880658
-C 1.7355983 1.2234902 -0.8551175
-H 1.3362676 2.2289706 -0.9376626
-C 2.1368061 0.7086144 0.3348347
-H 2.3095019 1.3307615 1.3259989
-C -1.6111789 -0.0754120 1.7744900
-C -2.0679120 -1.1357002 1.1619859
-C -2.1741983 0.7994809 -0.3357972
-H -1.1558022 -0.1017972 2.7388972
-H -2.1882636 -2.1826051 1.4305639
-H -2.1003651 1.2324285 -1.2820645
-C -1.7007859 1.1109117 0.8177351
-H -1.3474522 2.2210364 1.0400632
-C -2.5190267 -0.6492746 -0.1963241
-H -2.0412852 -1.2520096 -0.9386088
-H -3.6701923 -1.2072281 -0.2109854
-22
--388.090865452     xinge                    runpoint      89     runisomer      105     315.624
-C 2.5360032 -0.7061229 0.2384092
-H 2.2270367 -1.4100405 1.0387739
-H 3.6030130 -0.8925486 0.5164626
-C 1.5305610 0.0712041 -1.8251388
-H 1.0814953 -0.0333910 -2.6981218
-C 2.0647800 -1.0280582 -1.1305206
-H 2.1365516 -2.1263699 -1.5985989
-C 1.7342653 1.2218622 -0.8424381
-H 1.3579891 2.1751536 -0.8724042
-C 2.1273187 0.7126885 0.3185622
-H 2.3123558 1.3407768 1.3482632
-C -1.5942433 -0.0677972 1.7673050
-C -2.0557329 -1.1457148 1.1557387
-C -2.1709712 0.7984937 -0.3314149
-H -1.1375279 -0.1270650 2.7176688
-H -2.1979538 -2.1726036 1.4263552
-H -2.1110144 1.2009136 -1.3017861
-C -1.6893117 1.1127639 0.8154866
-H -1.3419849 2.2373178 1.0462226
-C -2.5053835 -0.6455355 -0.2092236
-H -2.0451600 -1.2035224 -0.8931219
-H -3.6306049 -1.2291258 -0.2134804
-22
--388.110792829     xinge                    runpoint      88     runisomer      105     363.358
-C 2.5133812 -0.6977156 0.2440195
-H 2.1959222 -1.3958635 1.0463189
-H 3.5730796 -0.8748353 0.5081173
-C 1.5182079 0.0491586 -1.8034313
-H 1.0464637 0.0136267 -2.7504261
-C 2.0588220 -1.0204444 -1.1333078
-H 2.1059761 -2.1430100 -1.5984405
-C 1.7321118 1.2180382 -0.8305097
-H 1.3724651 2.1443783 -0.8142663
-C 2.1193116 0.7183286 0.3059007
-H 2.3101552 1.3368740 1.3437112
-C -1.5771779 -0.0591225 1.7598864
-C -2.0440185 -1.1548918 1.1478546
-C -2.1694564 0.7949599 -0.3285916
-H -1.1154688 -0.1456090 2.7076512
-H -2.2059561 -2.1655423 1.4266392
-H -2.1244584 1.1812582 -1.3288903
-C -1.6755756 1.1178578 0.8171881
-H -1.3404589 2.2270834 1.0507386
-C -2.4952714 -0.6435404 -0.2199621
-H -2.0282163 -1.1779894 -0.8806890
-H -3.5714022 -1.2272705 -0.2213905
-22
--388.123703046     xinge                    runpoint      87     runisomer      105     393.509
-C 2.4910466 -0.6900947 0.2499931
-H 2.1534572 -1.3780233 1.0504896
-H 3.5469715 -0.8517034 0.4905619
-C 1.5073410 0.0270293 -1.7792727
-H 1.0090229 0.0631882 -2.8110661
-C 2.0525085 -1.0154887 -1.1383229
-H 2.0742291 -2.1321305 -1.5865699
-C 1.7292418 1.2112595 -0.8202365
-H 1.3731665 2.1523075 -0.7654220
-C 2.1131750 0.7250263 0.2981325
-H 2.3025390 1.3197075 1.3120087
-C -1.5602050 -0.0501963 1.7520661
-C -2.0324859 -1.1621762 1.1384860
-C -2.1695280 0.7893296 -0.3277986
-H -1.0897832 -0.1564374 2.7085926
-H -2.2124121 -2.1652350 1.4324258
-H -2.1405250 1.1716902 -1.3557498
-C -1.6597999 1.1258877 0.8224567
-H -1.3417971 2.1930120 1.0536786
-C -2.4889695 -0.6427705 -0.2274226
-H -1.9821515 -1.1832723 -0.9119950
-H -3.4980720 -1.2027223 -0.2354324
-22
--388.108891242     xinge                    runpoint      86     runisomer      105     357.21
-C 2.4689472 -0.6833893 0.2561244
-H 2.1009810 -1.3568182 1.0512703
-H 3.5271140 -0.8248314 0.4659475
-C 1.4964974 0.0062533 -1.7555504
-H 0.9809661 0.1121241 -2.8554636
-C 2.0460304 -1.0140488 -1.1447780
-H 2.0425659 -2.0954190 -1.5640868
-C 1.7250770 1.2026177 -0.8125062
-H 1.3621431 2.1924011 -0.7274748
-C 2.1091806 0.7320835 0.2960611
-H 2.2901273 1.2925714 1.2575467
-C -1.5433392 -0.0417155 1.7440443
-C -2.0208872 -1.1669766 1.1279032
-C -2.1708823 0.7822040 -0.3291267
-H -1.0626266 -0.1587359 2.7161856
-H -2.2172029 -2.1717408 1.4435875
-H -2.1589574 1.1700666 -1.3748055
-C -1.6425285 1.1359058 0.8304155
-H -1.3432450 2.1438949 1.0564509
-C -2.4848145 -0.6440527 -0.2327127
-H -1.9168111 -1.2067746 -0.9716031
-H -3.4215367 -1.1602227 -0.2564556
-22
--388.083360900     xinge                    runpoint      85     runisomer      105     297.124
-C 2.4470896 -0.6776794 0.2621615
-H 2.0406143 -1.3329414 1.0490004
-H 3.5145168 -0.7962568 0.4367732
-C 1.4846754 -0.0115597 -1.7341676
-H 0.9675114 0.1561522 -2.8714592
-C 2.0396591 -1.0165555 -1.1515973
-H 2.0122961 -2.0404039 -1.5343670
-C 1.7187199 1.1942399 -0.8078683
-H 1.3466578 2.2437671 -0.7027660
-C 2.1073490 0.7386511 0.2995654
-H 2.2750523 1.2626486 1.1918654
-C -1.5264790 -0.0342360 1.7361825
-C -2.0090595 -1.1692114 1.1164822
-C -2.1730747 0.7742251 -0.3322327
-H -1.0369830 -0.1520263 2.7245049
-H -2.2196808 -2.1812217 1.4586442
-H -2.1793976 1.1746350 -1.3810207
-C -1.6246357 1.1461548 0.8397926
-H -1.3398033 2.0968053 1.0623133
-C -2.4798351 -0.6479523 -0.2374941
-H -1.8484187 -1.2315707 -1.0369406
-H -3.3620301 -1.1107625 -0.2858439
-22
--388.085171809     xinge                    runpoint      84     runisomer      105     301.665
-C 2.4256245 -0.6730179 0.2678601
-H 1.9750953 -1.3073846 1.0442846
-H 3.5080276 -0.7681789 0.4056497
-C 1.4712316 -0.0249661 -1.7162904
-H 0.9698721 0.1915247 -2.8548281
-C 2.0336714 -1.0225373 -1.1574902
-H 1.9843922 -1.9835170 -1.5039015
-C 1.7095683 1.1877858 -0.8063907
-H 1.3328715 2.2877700 -0.6933525
-C 2.1073039 0.7436277 0.3070494
-H 2.2616696 1.2431488 1.1373018
-C -1.5095139 -0.0281453 1.7288010
-C -1.9969518 -1.1691298 1.1046477
-C -2.1755877 0.7660144 -0.3364582
-H -1.0154419 -0.1364386 2.7284147
-H -2.2188193 -2.1880020 1.4752161
-H -2.2014723 1.1842659 -1.3726279
-C -1.6071958 1.1543072 0.8491327
-H -1.3248877 2.0748204 1.0759956
-C -2.4708372 -0.6539682 -0.2426746
-H -1.7885282 -1.2476837 -1.0930461
-H -3.3467875 -1.0698559 -0.3260742
-22
--388.113667915     xinge                    runpoint      83     runisomer      105     369.62
-C 2.4048376 -0.6694522 0.2730174
-H 1.9075365 -1.2812895 1.0378400
-H 3.5045348 -0.7428344 0.3752299
-C 1.4558684 -0.0329519 -1.7024966
-H 0.9869786 0.2154162 -2.8060668
-C 2.0282779 -1.0302998 -1.1610886
-H 1.9587352 -1.9511701 -1.4823066
-C 1.6974783 1.1840218 -0.8076697
-H 1.3240908 2.3133272 -0.7001735
-C 2.1083401 0.7458323 0.3157616
-H 2.2556468 1.2510562 1.1224727
-C -1.4923873 -0.0236684 1.7220640
-C -1.9845993 -1.1671016 1.0928120
-C -2.1778928 0.7581307 -0.3409743
-H -0.9995287 -0.1128395 2.7248749
-H -2.2135879 -2.1870471 1.4907847
-H -2.2248866 1.1985531 -1.3510560
-C -1.5910347 1.1588090 0.8572423
-H -1.2947286 2.0919529 1.1003146
-C -2.4563946 -0.6617701 -0.2485713
-H -1.7434198 -1.2510708 -1.1323524
-H -3.3868443 -1.0443748 -0.3792639
-22
--388.130520036     xinge                    runpoint      82     runisomer      105     410.935
-C 2.3850781 -0.6670477 0.2775000
-H 1.8411297 -1.2557674 1.0303319
-H 3.5001179 -0.7223995 0.3481746
-C 1.4386853 -0.0351143 -1.6927616
-H 1.0157193 0.2262332 -2.7302163
-C 2.0235527 -1.0378957 -1.1614278
-H 1.9340829 -1.9667608 -1.4775115
-C 1.6826526 1.1830520 -0.8109833
-H 1.3214394 2.3155163 -0.7230963
-C 2.1098885 0.7451795 0.3241220
-H 2.2591446 1.2921334 1.1568560
-C -1.4751217 -0.0208861 1.7159480
-C -1.9720658 -1.1634715 1.0813448
-C -2.1795064 0.7510202 -0.3448829
-H -0.9894818 -0.0827779 2.7133985
-H -2.2033046 -2.1755032 1.5033153
-H -2.2495256 1.2178793 -1.3204986
-C -1.5762792 1.1602098 0.8636008
-H -1.2531064 2.1381551 1.1321867
-C -2.4381767 -0.6719879 -0.2555873
-H -1.7160911 -1.2407708 -1.1514971
-H -3.4593913 -1.0262083 -0.4427749
-22
--388.117296428     xinge                    runpoint      81     runisomer      105     380.619
-C 2.3666440 -0.6659064 0.2812612
-H 1.7789018 -1.2318081 1.0222756
-H 3.4914179 -0.7088728 0.3270371
-C 1.4202823 -0.0317518 -1.6862007
-H 1.0497918 0.2246989 -2.6401262
-C 2.0192397 -1.0452222 -1.1586193
-H 1.9104168 -2.0261207 -1.4877230
-C 1.6655186 1.1845452 -0.8154623
-H 1.3245143 2.2940901 -0.7611486
-C 2.1117742 0.7433761 0.3329652
-H 2.2686601 1.3518951 1.2185313
-C -1.4578321 -0.0197520 1.7102295
-C -1.9593955 -1.1584822 1.0705666
-C -2.1800277 0.7449602 -0.3472959
-H -0.9842383 -0.0483278 2.6961121
-H -2.1878456 -2.1532733 1.5116703
-H -2.2755143 1.2432819 -1.2868595
-C -1.5626037 1.1602250 0.8681709
-H -1.2082742 2.1904699 1.1648762
-C -2.4187314 -0.6851134 -0.2643306
-H -1.7075483 -1.2175073 -1.1495516
-H -3.5326959 -1.0062625 -0.5099007
-22
--388.098330100     xinge                    runpoint      80     runisomer      105     335.305
-C 2.3497081 -0.6661310 0.2843359
-H 1.7234957 -1.2102830 1.0140666
-H 3.4765528 -0.7039407 0.3140595
-C 1.4019026 -0.0239608 -1.6805459
-H 1.0776387 0.2160176 -2.5629045
-C 2.0147166 -1.0536876 -1.1536085
-H 1.8899339 -2.1025576 -1.5037643
-C 1.6466767 1.1877584 -0.8201898
-H 1.3314919 2.2536816 -0.8126995
-C 2.1138496 0.7425286 0.3434339
-H 2.2797974 1.4111707 1.2804552
-C -1.4407083 -0.0201087 1.7045090
-C -1.9465880 -1.1522436 1.0607224
-C -2.1791600 0.7400980 -0.3474803
-H -0.9816325 -0.0118329 2.6774049
-H -2.1677124 -2.1230903 1.5159014
-H -2.3031574 1.2757407 -1.2556717
-C -1.5497045 1.1602560 0.8709889
-H -1.1674652 2.2302332 1.1924773
-C -2.3997760 -0.7009092 -0.2752529
-H -1.7169504 -1.1835474 -1.1279331
-H -3.5862366 -0.9813183 -0.5741524
-22
--388.096723262     xinge                    runpoint      79     runisomer      105     328.13
-C 2.3342835 -0.6677823 0.2868194
-H 1.6769402 -1.1919840 1.0061020
-H 3.4554399 -0.7088753 0.3110045
-C 1.3852471 -0.0134683 -1.6722814
-H 1.0838801 0.2098656 -2.5387116
-C 2.0092639 -1.0643077 -1.1474003
-H 1.8748890 -2.1714179 -1.5173243
-C 1.6268836 1.1914225 -0.8242972
-H 1.3388667 2.2053682 -0.8757984
-C 2.1158244 0.7441379 0.3557690
-H 2.2899292 1.4571859 1.3261279
-C -1.4239674 -0.0217173 1.6983048
-C -1.9335959 -1.1447325 1.0519419
-C -2.1767161 0.7365792 -0.3450550
-H -0.9790199 0.0244164 2.6627541
-H -2.1439645 -2.0902044 1.5173530
-H -2.3326162 1.3148599 -1.2295880
-C -1.5374382 1.1610212 0.8720331
-H -1.1352347 2.2472570 1.2113061
-C -2.3823528 -0.7185466 -0.2883480
-H -1.7403800 -1.1434712 -1.0919717
-H -3.6103406 -0.9519367 -0.6308553
-22
--388.102396148     xinge                    runpoint      78     runisomer      105     344.783
-C 2.3202394 -0.6708265 0.2888324
-H 1.6404446 -1.1776435 0.9989106
-H 3.4296845 -0.7244590 0.3190735
-C 1.3711945 -0.0015829 -1.6597925
-H 1.0629053 0.2102513 -2.5845474
-C 2.0022942 -1.0772351 -1.1407286
-H 1.8663770 -2.2182949 -1.5235278
-C 1.6069976 1.1937728 -0.8269931
-H 1.3416755 2.1668262 -0.9490878
-C 2.1173404 0.7490397 0.3695626
-H 2.2978764 1.4834499 1.3481114
-C -1.4077611 -0.0242750 1.6912514
-C -1.9203546 -1.1358681 1.0442323
-C -2.1726352 0.7346591 -0.3400807
-H -0.9743595 0.0583770 2.6564746
-H -2.1179688 -2.0613105 1.5183460
-H -2.3634557 1.3579066 -1.2073339
-C -1.5257760 1.1627213 0.8712481
-H -1.1139378 2.2378334 1.2195028
-C -2.3674664 -0.7367260 -0.3028599
-H -1.7681608 -1.1055277 -1.0541663
-H -3.6015327 -0.9201637 -0.6768881
-22
--388.118701377     xinge                    runpoint      77     runisomer      105     384.811
-C 2.3073375 -0.6751143 0.2904982
-H 1.6142623 -1.1679211 0.9932128
-H 3.4021363 -0.7509606 0.3388963
-C 1.3591171 0.0113141 -1.6456171
-H 1.0261405 0.2101022 -2.6684830
-C 1.9934099 -1.0920735 -1.1340604
-H 1.8644604 -2.2367301 -1.5201508
-C 1.5877537 1.1932782 -0.8275585
-H 1.3358710 2.1545462 -1.0324972
-C 2.1180743 0.7575447 0.3841623
-H 2.3032726 1.4875582 1.3443114
-C -1.3920883 -0.0274147 1.6832930
-C -1.9068341 -1.1256930 1.0375167
-C -2.1669722 0.7346855 -0.3329452
-H -0.9672203 0.0881492 2.6594389
-H -2.0909021 -2.0423406 1.5211632
-H -2.3945102 1.4003081 -1.1851403
-C -1.5147673 1.1651846 0.8685767
-H -1.1041816 2.2030759 1.2166319
-C -2.3564967 -0.7537711 -0.3171046
-H -1.7828812 -1.0817670 -1.0362927
-H -3.5597977 -0.8885660 -0.7101826
-22
--388.129578439     xinge                    runpoint      76     runisomer      105     408.255
-C 2.2953160 -0.6803769 0.2919226
-H 1.5976348 -1.1633563 0.9898674
-H 3.3760165 -0.7881277 0.3705106
-C 1.3481914 0.0246839 -1.6328804
-H 0.9866861 0.2034061 -2.7516681
-C 1.9823543 -1.1080714 -1.1276694
-H 1.8685031 -2.2256982 -1.5068326
-C 1.5694267 1.1899613 -0.8255786
-H 1.3220734 2.1690907 -1.1246256
-C 2.1177770 0.7694751 0.3988104
-H 2.3063335 1.4703322 1.3164989
-C -1.3767814 -0.0306892 1.6747293
-C -1.8930897 -1.1145968 1.0317409
-C -2.1598568 0.7369738 -0.3241668
-H -0.9588181 0.1117674 2.6686359
-H -2.0632511 -2.0358174 1.5266243
-H -2.4242228 1.4372304 -1.1591609
-C -1.5045474 1.1678659 0.8639573
-H -1.1046293 2.1490875 1.2038402
-C -2.3505778 -0.7681839 -0.3293612
-H -1.7674065 -1.0818586 -1.0587596
-H -3.4881940 -0.8600169 -0.7295806
-22
--388.109315156     xinge                    runpoint      75     runisomer      105     357.328
-C 2.2839898 -0.6862757 0.2931973
-H 1.5889018 -1.1642712 0.9897292
-H 3.3536189 -0.8351130 0.4133080
-C 1.3380232 0.0375067 -1.6233244
-H 0.9520181 0.1891422 -2.8117556
-C 1.9689893 -1.1241192 -1.1216370
-H 1.8772957 -2.1893573 -1.4850738
-C 1.5518739 1.1854389 -0.8212172
-H 1.3050527 2.1945932 -1.2190670
-C 2.1162459 0.7840939 0.4125329
-H 2.3081245 1.4367324 1.2713425
-C -1.3615820 -0.0335916 1.6660615
-C -1.8792839 -1.1033866 1.0269377
-C -2.1514572 0.7416770 -0.3142734
-H -0.9510794 0.1272988 2.6789417
-H -2.0347297 -2.0397358 1.5333654
-H -2.4511676 1.4650332 -1.1270861
-C -1.4954035 1.1697092 0.8572687
-H -1.1111282 2.0886950 1.1846192
-C -2.3488621 -0.7794991 -0.3397911
-H -1.7234224 -1.1030603 -1.1171793
-H -3.3948971 -0.8377432 -0.7355248
-22
--388.075559301     xinge                    runpoint      74     runisomer      105     278.738
-C 2.2733575 -0.6924771 0.2944247
-H 1.5857808 -1.1706138 0.9934227
-H 3.3350169 -0.8902868 0.4658576
-C 1.3284941 0.0486076 -1.6176629
-H 0.9256056 0.1687485 -2.8388479
-C 1.9533164 -1.1386049 -1.1157652
-H 1.8890335 -2.1390731 -1.4590014
-C 1.5348991 1.1815588 -0.8150084
-H 1.2895474 2.2137438 -1.3063982
-C 2.1132178 0.7999659 0.4238300
-H 2.3114792 1.3982436 1.2235642
-C -1.3462390 -0.0356428 1.6578012
-C -1.8656449 -1.0931122 1.0231723
-C -2.1419679 0.7487130 -0.3037618
-H -0.9455907 0.1332443 2.6854531
-H -2.0047073 -2.0490524 1.5385569
-H -2.4744313 1.4820308 -1.0886605
-C -1.4878189 1.1691020 0.8482947
-H -1.1161303 2.0422742 1.1653881
-C -2.3483664 -0.7879688 -0.3498210
-H -1.6682205 -1.1341327 -1.1874480
-H -3.2979902 -0.8252916 -0.7323485
-22
--388.080667321     xinge                    runpoint      73     runisomer      105     289.565
-C 2.2636075 -0.6987409 0.2957761
-H 1.5858047 -1.1817847 1.0010503
-H 3.3177542 -0.9510497 0.5256930
-C 1.3195837 0.0569375 -1.6160772
-H 0.9089188 0.1443352 -2.8294435
-C 1.9354648 -1.1492389 -1.1094957
-H 1.9015727 -2.0958509 -1.4362490
-C 1.5184258 1.1795621 -0.8075176
-H 1.2782643 2.2162286 -1.3781883
-C 2.1082569 0.8149872 0.4305320
-H 2.3219745 1.3735483 1.1972628
-C -1.3305748 -0.0364898 1.6503277
-C -1.8524062 -1.0847800 1.0204272
-C -2.1316485 0.7577282 -0.2931306
-H -0.9430336 0.1289145 2.6850123
-H -1.9727155 -2.0583000 1.5393161
-H -2.4938262 1.4887303 -1.0456474
-C -1.4822073 1.1645294 0.8369341
-H -1.1115654 2.0304418 1.1531633
-C -2.3450200 -0.7937620 -0.3599300
-H -1.6171328 -1.1654993 -1.2489743
-H -3.2301292 -0.8260866 -0.7313296
-22
--388.112153072     xinge                    runpoint      72     runisomer      105     362.986
-C 2.2550097 -0.7049834 0.2975213
-H 1.5867725 -1.1965207 1.0119546
-H 3.2979442 -1.0138986 0.5893068
-C 1.3113060 0.0617182 -1.6183932
-H 0.9022506 0.1180712 -2.7838639
-C 1.9155977 -1.1535511 -1.1020966
-H 1.9135567 -2.0849176 -1.4260897
-C 1.5024628 1.1800224 -0.7992596
-H 1.2721851 2.1984161 -1.4284946
-C 2.1009621 0.8273588 0.4309345
-H 2.3453251 1.3779969 1.2126118
-C -1.3145249 -0.0359861 1.6438240
-C -1.8397376 -1.0791430 1.0185750
-C -2.1208692 0.7680761 -0.2829406
-H -0.9430258 0.1146236 2.6768591
-H -1.9387078 -2.0635376 1.5337328
-H -2.5100238 1.4877976 -1.0016067
-C -1.4782623 1.1560580 0.8237748
-H -1.0962502 2.0568311 1.1492870
-C -2.3351960 -0.7968538 -0.3695709
-H -1.5787223 -1.1915868 -1.2907184
-H -3.2250122 -0.8424466 -0.7460964
-22
--388.118587364     xinge                    runpoint      71     runisomer      105     379.642
-C 2.2477618 -0.7112552 0.3000245
-H 1.5869824 -1.2129413 1.0247064
-H 3.2720322 -1.0748747 0.6525330
-C 1.3037327 0.0624976 -1.6240031
-H 0.9044620 0.0920688 -2.7068629
-C 1.8938314 -1.1507106 -1.0933264
-H 1.9252506 -2.1146954 -1.4320172
-C 1.4870311 1.1829848 -0.7907489
-H 1.2712012 2.1613230 -1.4538425
-C 2.0916057 0.8370771 0.4258373
-H 2.3798955 1.4066314 1.2621043
-C -1.2981538 -0.0342156 1.6382323
-C -1.8276887 -1.0765872 1.0174217
-C -2.1101261 0.7788586 -0.2738747
-H -0.9441709 0.0916718 2.6628242
-H -1.9030529 -2.0632231 1.5212821
-H -2.5245622 1.4836707 -0.9613953
-C -1.4748139 1.1456254 0.8102434
-H -1.0774644 2.1045934 1.1480760
-C -2.3189016 -0.7972710 -0.3789825
-H -1.5568709 -1.2094917 -1.3079210
-H -3.2777478 -0.8741507 -0.7751485
-22
--388.094730154     xinge                    runpoint      70     runisomer      105     322.869
-C 2.2418883 -0.7176540 0.3036971
-H 1.5851567 -1.2288004 1.0373651
-H 3.2381183 -1.1302117 0.7111568
-C 1.2971361 0.0591579 -1.6315131
-H 0.9113457 0.0683177 -2.6117164
-C 1.8703752 -1.1423993 -1.0837709
-H 1.9367053 -2.1666205 -1.4478886
-C 1.4721457 1.1880565 -0.7824860
-H 1.2743818 2.1097220 -1.4533111
-C 2.0810941 0.8452664 0.4177618
-H 2.4171365 1.4419892 1.3195332
-C -1.2816519 -0.0314743 1.6332526
-C -1.8161828 -1.0770827 1.0167272
-C -2.1000049 0.7890797 -0.2667563
-H -0.9442529 0.0621244 2.6470989
-H -1.8664033 -2.0584348 1.5028626
-H -2.5394906 1.4814048 -0.9300175
-C -1.4704835 1.1355679 0.7980215
-H -1.0636938 2.1529517 1.1429444
-C -2.2990963 -0.7952863 -0.3892741
-H -1.5527761 -1.2177969 -1.2992838
-H -3.3512271 -0.9174214 -0.8038909
-22
--388.074511550     xinge                    runpoint      69     runisomer      105     273.851
-C 2.2372245 -0.7242335 0.3088989
-H 1.5802009 -1.2418580 1.0479526
-H 3.1964552 -1.1769061 0.7615200
-C 1.2922663 0.0518801 -1.6381692
-H 0.9122926 0.0483509 -2.5273516
-C 1.8456365 -1.1310713 -1.0742449
-H 1.9463975 -2.2152747 -1.4647894
-C 1.4578603 1.1943958 -0.7748007
-H 1.2798500 2.0527056 -1.4295552
-C 2.0703251 0.8527517 0.4089043
-H 2.4488949 1.4706721 1.3635815
-C -1.2652913 -0.0282066 1.6284379
-C -1.8050689 -1.0801965 1.0161809
-C -2.0911409 0.7978806 -0.2625147
-H -0.9407085 0.0283753 2.6351185
-H -1.8294964 -2.0527086 1.4806265
-H -2.5563994 1.4847707 -0.9108540
-C -1.4641654 1.1276469 0.7885663
-H -1.0601483 2.1877484 1.1301326
-C -2.2783560 -0.7913019 -0.4010425
-H -1.5655952 -1.2162409 -1.2662710
-H -3.4149740 -0.9667564 -0.8213709
-22
--388.079622852     xinge                    runpoint      68     runisomer      105     283.243
-C 2.2334420 -0.7309496 0.3158475
-H 1.5709665 -1.2502071 1.0549072
-H 3.1494066 -1.2131057 0.8010048
-C 1.2903737 0.0411358 -1.6401767
-H 0.8898329 0.0326107 -2.4955341
-C 1.8201423 -1.1186442 -1.0652800
-H 1.9521741 -2.2435945 -1.4765107
-C 1.4443255 1.2006329 -0.7675897
-H 1.2844453 2.0051569 -1.3907037
-C 2.0599438 0.8598075 0.4006391
-H 2.4701114 1.4862343 1.3830520
-C -1.2493349 -0.0249364 1.6234070
-C -1.7941731 -1.0851894 1.0154119
-C -2.0841533 0.8047541 -0.2620619
-H -0.9314674 -0.0073272 2.6312092
-H -1.7929296 -2.0512225 1.4574776
-H -2.5752166 1.4946125 -0.9041956
-C -1.4551711 1.1229289 0.7828573
-H -1.0687351 2.2019211 1.1086687
-C -2.2582642 -0.7856287 -0.4140120
-H -1.5915500 -1.2063051 -1.2142710
-H -3.4534075 -1.0170668 -0.8233359
-22
--388.093281173     xinge                    runpoint      67     runisomer      105     319.302
-C 2.2300772 -0.7376333 0.3245584
-H 1.5561951 -1.2524553 1.0573702
-H 3.1012002 -1.2383604 0.8284049
-C 1.2917538 0.0276675 -1.6362584
-H 0.8364647 0.0207510 -2.5302387
-C 1.7944853 -1.1064812 -1.0570286
-H 1.9521010 -2.2434591 -1.4799572
-C 1.4318093 1.2049562 -0.7601989
-H 1.2838847 1.9871090 -1.3506094
-C 2.0503876 0.8663772 0.3937834
-H 2.4782235 1.4866428 1.3736410
-C -1.2339436 -0.0221944 1.6180903
-C -1.7833335 -1.0912251 1.0140548
-C -2.0795060 0.8095918 -0.2660319
-H -0.9157801 -0.0430643 2.6360068
-H -1.7569992 -2.0588792 1.4360815
-H -2.5939181 1.5088199 -0.9073998
-C -1.4433095 1.1218751 0.7812216
-H -1.0889744 2.1937572 1.0795738
-C -2.2401069 -0.7782845 -0.4270524
-H -1.6215615 -1.1928516 -1.1552879
-H -3.4600921 -1.0642688 -0.8093557
-22
--388.111026455     xinge                    runpoint      66     runisomer      105     363.616
-C 2.2265433 -0.7439819 0.3348205
-H 1.5346720 -1.2477825 1.0552647
-H 3.0575432 -1.2537751 0.8441596
-C 1.2946103 0.0124937 -1.6294122
-H 0.7679793 0.0124492 -2.5974525
-C 1.7693252 -1.0956967 -1.0493071
-H 1.9447475 -2.2128024 -1.4741796
-C 1.4205080 1.2059318 -0.7520665
-H 1.2748023 2.0139296 -1.3211271
-C 2.0419552 0.8722229 0.3888161
-H 2.4724647 1.4725221 1.3354598
-C -1.2191396 -0.0204830 1.6127906
-C -1.7724121 -1.0976532 1.0118582
-C -2.0773421 0.8125771 -0.2745239
-H -0.8943938 -0.0770606 2.6458810
-H -1.7217506 -2.0776679 1.4176738
-H -2.6094701 1.5238211 -0.9164963
-C -1.4289401 1.1243323 0.7832350
-H -1.1183673 2.1665620 1.0455498
-C -2.2254455 -0.7688323 -0.4382180
-H -1.6391712 -1.1859717 -1.1097980
-H -3.4331957 -1.1051256 -0.7807286
-22
--388.119317575     xinge                    runpoint      65     runisomer      105     382.33
-C 2.2221630 -0.7495804 0.3462351
-H 1.5055857 -1.2359273 1.0491681
-H 3.0248779 -1.2619393 0.8502937
-C 1.2967799 -0.0030385 -1.6229522
-H 0.7036101 0.0068754 -2.6613058
-C 1.7453400 -1.0872470 -1.0416657
-H 1.9293675 -2.1543652 -1.4599031
-C 1.4102809 1.2038135 -0.7437922
-H 1.2576316 2.0806011 -1.3002134
-C 2.0348012 0.8769380 0.3858874
-H 2.4539917 1.4470164 1.2729187
-C -1.2048481 -0.0202324 1.6080123
-C -1.7612696 -1.1041741 1.0087449
-C -2.0774096 0.8140281 -0.2870270
-H -0.8689373 -0.1075280 2.6549566
-H -1.6872823 -2.1051804 1.4015489
-H -2.6191464 1.5362390 -0.9278792
-C -1.4129423 1.1293935 0.7877837
-H -1.1522740 2.1302288 1.0110860
-C -2.2157401 -0.7566856 -0.4455457
-H -1.6267536 -1.1973919 -1.0983888
-H -3.3738178 -1.1370527 -0.7396373
-22
--388.103929598     xinge                    runpoint      64     runisomer      105     345.145
-C 2.2162665 -0.7539704 0.3583086
-H 1.4689880 -1.2170992 1.0400760
-H 3.0088751 -1.2662052 0.8497338
-C 1.2967653 -0.0173981 -1.6188058
-H 0.6546670 0.0028268 -2.7031508
-C 1.7231222 -1.0816991 -1.0334320
-H 1.9063308 -2.0768876 -1.4399407
-C 1.4007280 1.2002732 -0.7367628
-H 1.2357980 2.1649055 -1.2761487
-C 2.0288073 0.8798321 0.3845549
-H 2.4271608 1.4172671 1.1970641
-C -1.1909642 -0.0217365 1.6042113
-C -1.7497494 -1.1107764 1.0047751
-C -2.0791463 0.8142904 -0.3025635
-H -0.8411002 -0.1327969 2.6578320
-H -1.6539927 -2.1357085 1.3857182
-H -2.6213732 1.5438601 -0.9392451
-C -1.3965543 1.1352827 0.7933278
-H -1.1841783 2.1028629 0.9822545
-C -2.2107836 -0.7422175 -0.4487950
-H -1.5833991 -1.2272704 -1.1212460
-H -3.2866353 -1.1583692 -0.6891347
-22
--388.084518923     xinge                    runpoint      63     runisomer      105     299.739
-C 2.2083684 -0.7567922 0.3706220
-H 1.4261566 -1.1918986 1.0291846
-H 3.0121748 -1.2691821 0.8449178
-C 1.2936543 -0.0291380 -1.6179189
-H 0.6263417 -0.0008155 -2.7157320
-C 1.7030187 -1.0787395 -1.0236872
-H 1.8779513 -1.9983458 -1.4205898
-C 1.3914844 1.1969637 -0.7320414
-H 1.2127340 2.2445317 -1.2399246
-C 2.0233629 0.8797386 0.3834059
-H 2.4015470 1.3968927 1.1290047
-C -1.1774059 -0.0251259 1.6016466
-C -1.7376619 -1.1175332 1.0000389
-C -2.0818297 0.8136621 -0.3199383
-H -0.8121065 -0.1515847 2.6512754
-H -1.6225687 -2.1628807 1.3680677
-H -2.6160090 1.5459858 -0.9498521
-C -1.3810061 1.1398572 0.7983284
-H -1.2080403 2.1055433 0.9648084
-C -2.2083955 -0.7268034 -0.4492764
-H -1.5256560 -1.2622801 -1.1593337
-H -3.1828003 -1.1697349 -0.6338107
-22
--388.090875023     xinge                    runpoint      62     runisomer      105     314.588
-C 2.1983286 -0.7579101 0.3829489
-H 1.3796361 -1.1612895 1.0177831
-H 3.0325397 -1.2712811 0.8365607
-C 1.2869531 -0.0371687 -1.6206533
-H 0.6205486 -0.0049218 -2.6973439
-C 1.6850167 -1.0768633 -1.0112957
-H 1.8488814 -1.9467962 -1.4125329
-C 1.3823334 1.1949080 -0.7300575
-H 1.1907113 2.3047262 -1.1885284
-C 2.0174888 0.8751752 0.3803971
-H 2.3902973 1.4040080 1.0955580
-C -1.1641448 -0.0303786 1.6003332
-C -1.7247987 -1.1244371 0.9945874
-C -2.0847187 0.8123436 -0.3379414
-H -0.7824796 -0.1631866 2.6348157
-H -1.5937709 -2.1818533 1.3471587
-H -2.6042537 1.5434547 -0.9604297
-C -1.3670791 1.1421225 0.8017092
-H -1.2221032 2.1452059 0.9607698
-C -2.2054935 -0.7113907 -0.4480516
-H -1.4700318 -1.2890882 -1.1948379
-H -3.0845063 -1.1774595 -0.5804553
-22
--388.112151316     xinge                    runpoint      61     runisomer      105     363.956
-C 2.1863758 -0.7574113 0.3952358
-H 1.3328251 -1.1266145 1.0072721
-H 3.0631600 -1.2706794 0.8238230
-C 1.2765345 -0.0409196 -1.6268949
-H 0.6369437 -0.0100699 -2.6498266
-C 1.6689306 -1.0744752 -0.9954425
-H 1.8232865 -1.9457616 -1.4253566
-C 1.3731668 1.1945891 -0.7308284
-H 1.1709894 2.3376171 -1.1229968
-C 2.0108822 0.8656702 0.3749198
-H 2.3980505 1.4452241 1.1055446
-C -1.1512222 -0.0373526 1.6000316
-C -1.7109497 -1.1313212 0.9884238
-C -2.0871287 0.8104378 -0.3554567
-H -0.7519193 -0.1675631 2.6107593
-H -1.5682057 -2.1903558 1.3224821
-H -2.5882924 1.5383782 -0.9728684
-C -1.3550737 1.1429932 0.8029720
-H -1.2287032 2.2063149 0.9678503
-C -2.1987546 -0.6958184 -0.4454905
-H -1.4262739 -1.3002164 -1.2179931
-H -3.0237262 -1.1956490 -0.5365571
-22
--388.112595979     xinge                    runpoint      60     runisomer      105     364.858
-C 2.1729564 -0.7554797 0.4074814
-H 1.2892665 -1.0895699 0.9992106
-H 3.0951419 -1.2647233 0.8056495
-C 1.2627256 -0.0403733 -1.6359194
-H 0.6719429 -0.0164767 -2.5799764
-C 1.6547949 -1.0719933 -0.9766741
-H 1.8000875 -1.9891757 -1.4555452
-C 1.3639562 1.1961245 -0.7341193
-H 1.1540692 2.3403631 -1.0466170
-C 2.0044557 0.8526309 0.3687206
-H 2.4146061 1.5053920 1.1392670
-C -1.1387523 -0.0457819 1.6002776
-C -1.6959391 -1.1378422 0.9815225
-C -2.0884713 0.8080286 -0.3715134
-H -0.7192853 -0.1653145 2.5837791
-H -1.5461452 -2.1889912 1.2944080
-H -2.5706374 1.5334272 -0.9895741
-C -1.3451233 1.1439995 0.8019565
-H -1.2305797 2.2660798 0.9823307
-C -2.1864349 -0.6798756 -0.4418662
-H -1.3990544 -1.2926582 -1.2246586
-H -3.0187681 -1.2350057 -0.5056812
-22
--388.091237475     xinge                    runpoint      59     runisomer      105     316.478
-C 2.1585658 -0.7522775 0.4196388
-H 1.2519525 -1.0521042 0.9952781
-H 3.1203009 -1.2514184 0.7819224
-C 1.2465881 -0.0360354 -1.6459099
-H 0.7153185 -0.0238966 -2.5048911
-C 1.6426727 -1.0711391 -0.9567066
-H 1.7753005 -2.0501277 -1.4887792
-C 1.3547885 1.1992855 -0.7394498
-H 1.1396618 2.3146837 -0.9641408
-C 1.9992237 0.8379547 0.3637358
-H 2.4275881 1.5641890 1.1732365
-C -1.1268985 -0.0552781 1.6004713
-C -1.6796745 -1.1435026 0.9738252
-C -2.0882959 0.8053155 -0.3853442
-H -0.6828881 -0.1574985 2.5597215
-H -1.5273901 -2.1811404 1.2640440
-H -2.5532381 1.5306434 -1.0124476
-C -1.3373328 1.1461580 0.7986721
-H -1.2293352 2.3078494 1.0009647
-C -2.1699235 -0.6648930 -0.4376275
-H -1.3901053 -1.2659159 -1.2138023
-H -3.0532830 -1.2861430 -0.4865754
-22
--388.086472790     xinge                    runpoint      58     runisomer      105     302.966
-C 2.1436480 -0.7478986 0.4315885
-H 1.2229008 -1.0162329 0.9971414
-H 3.1328826 -1.2301506 0.7537969
-C 1.2302375 -0.0287695 -1.6533801
-H 0.7459871 -0.0318650 -2.4591194
-C 1.6323178 -1.0729633 -0.9373409
-H 1.7466250 -2.1057725 -1.5121932
-C 1.3459234 1.2033461 -0.7460907
-H 1.1263068 2.2681650 -0.8814662
-C 1.9956366 0.8230401 0.3608822
-H 2.4299206 1.6079978 1.1938651
-C -1.1157933 -0.0653721 1.6000689
-C -1.6621887 -1.1477242 0.9652423
-C -2.0863541 0.8026960 -0.3964592
-H -0.6413513 -0.1452873 2.5433135
-H -1.5112741 -2.1723603 1.2330011
-H -2.5367250 1.5302724 -1.0418337
-C -1.3317776 1.1498214 0.7932385
-H -1.2257092 2.3229728 1.0212446
-C -2.1516472 -0.6528021 -0.4331175
-H -1.3991544 -1.2212866 -1.1866144
-H -3.0997330 -1.3309971 -0.4771730
-22
--388.096298290     xinge                    runpoint      57     runisomer      105     325.076
-C 2.1285312 -0.7423752 0.4431400
-H 1.2030301 -0.9838432 1.0063015
-H 3.1303008 -1.2018087 0.7235389
-C 1.2159718 -0.0194492 -1.6544779
-H 0.7413200 -0.0407808 -2.4808832
-C 1.6232392 -1.0775792 -0.9199612
-H 1.7138488 -2.1434749 -1.5183469
-C 1.3378193 1.2068807 -0.7531615
-H 1.1107183 2.2164523 -0.8048789
-C 1.9936804 0.8088066 0.3602555
-H 2.4189168 1.6297339 1.1956422
-C -1.1054264 -0.0755659 1.5988103
-C -1.6436135 -1.1499965 0.9557073
-C -2.0826050 0.8007326 -0.4046517
-H -0.5948663 -0.1296958 2.5356899
-H -1.4968975 -2.1687666 1.2029420
-H -2.5203214 1.5304884 -1.0761398
-C -1.3284846 1.1548718 0.7858589
-H -1.2199939 2.3088722 1.0412668
-C -2.1334032 -0.6447861 -0.4284065
-H -1.4233213 -1.1624025 -1.1471980
-H -3.1397448 -1.3575546 -0.4758952
-22
--388.100112313     xinge                    runpoint      56     runisomer      105     336.888
-C 2.1133783 -0.7356956 0.4540428
-H 1.1923197 -0.9565245 1.0239499
-H 3.1134426 -1.1686775 0.6942016
-C 1.2036600 -0.0088095 -1.6494174
-H 0.7068838 -0.0513079 -2.5619315
-C 1.6148888 -1.0846487 -0.9054563
-H 1.6778540 -2.1576656 -1.5039660
-C 1.3311091 1.2079308 -0.7598469
-H 1.0877223 2.1817056 -0.7390955
-C 1.9930845 0.7958975 0.3615348
-H 2.3943792 1.6264416 1.1776288
-C -1.0955828 -0.0853526 1.5967864
-C -1.6241162 -1.1501113 0.9452427
-C -2.0771546 0.8000235 -0.4099319
-H -0.5458566 -0.1116523 2.5337850
-H -1.4835504 -2.1743795 1.1749645
-H -2.5024768 1.5282724 -1.1124107
-C -1.3274327 1.1608399 0.7767730
-H -1.2121865 2.2679873 1.0597984
-C -2.1165811 -0.6410119 -0.4231439
-H -1.4548843 -1.0967603 -1.1047926
-H -3.1640572 -1.3607406 -0.4814526
-22
--388.103895121     xinge                    runpoint      55     runisomer      105     346.571
-C 2.0981339 -0.7278266 0.4640036
-H 1.1901250 -0.9354781 1.0507990
-H 3.0867773 -1.1342689 0.6692459
-C 1.1915540 0.0023316 -1.6415258
-H 0.6665984 -0.0620354 -2.6592327
-C 1.6067497 -1.0936252 -0.8942878
-H 1.6399491 -2.1472767 -1.4686097
-C 1.3263334 1.2051376 -0.7656042
-H 1.0529211 2.1797643 -0.6856121
-C 1.9934504 0.7847409 0.3641910
-H 2.3577881 1.5983069 1.1420169
-C -1.0859066 -0.0942163 1.5942969
-C -1.6038317 -1.1483455 0.9339873
-C -2.0701738 0.8010405 -0.4124289
-H -0.4983031 -0.0922446 2.5322430
-H -1.4710440 -2.1888960 1.1492241
-H -2.4817084 1.5207483 -1.1473834
-C -1.3285650 1.1668692 0.7662025
-H -1.2018937 2.2083647 1.0767585
-C -2.1027702 -0.6407364 -0.4163480
-H -1.4787335 -1.0368805 -1.0763495
-H -3.1683799 -1.3394789 -0.4927447
-22
--388.106053843     xinge                    runpoint      54     runisomer      105     349.928
-C 2.0825150 -0.7187413 0.4727160
-H 1.1955573 -0.9214605 1.0868859
-H 3.0578362 -1.1029180 0.6520272
-C 1.1785616 0.0131012 -1.6332796
-H 0.6360940 -0.0707201 -2.7413295
-C 1.5983507 -1.1037057 -0.8865374
-H 1.6015406 -2.1155536 -1.4145276
-C 1.3235374 1.1990245 -0.7700387
-H 1.0072165 2.2053657 -0.6448734
-C 1.9942503 0.7754510 0.3674800
-H 2.3124947 1.5495859 1.0947426
-C -1.0760294 -0.1016460 1.5916378
-C -1.5828489 -1.1454240 0.9221505
-C -2.0618432 0.8040215 -0.4123298
-H -0.4562984 -0.0727928 2.5260424
-H -1.4596392 -2.2078821 1.1251710
-H -2.4571635 1.5061764 -1.1783911
-C -1.3318092 1.1716247 0.7542811
-H -1.1879906 2.1448773 1.0941412
-C -2.0936225 -0.6428087 -0.4067587
-H -1.4766555 -0.9959390 -1.0821517
-H -3.1511707 -1.2948786 -0.5087850
-22
--388.097888974     xinge                    runpoint      53     runisomer      105     331.408
-C 2.0661348 -0.7084961 0.4799250
-H 1.2078458 -0.9147460 1.1313973
-H 3.0350808 -1.0787670 0.6450951
-C 1.1643679 0.0226561 -1.6258549
-H 0.6214533 -0.0756097 -2.7934286
-C 1.5892959 -1.1136224 -0.8818193
-H 1.5638265 -2.0722708 -1.3476990
-C 1.3223049 1.1913919 -0.7727136
-H 0.9565370 2.2392375 -0.6186629
-C 1.9947661 0.7675732 0.3702367
-H 2.2645454 1.4915484 1.0479579
-C -1.0656787 -0.1071914 1.5889594
-C -1.5612274 -1.1422687 0.9099697
-C -2.0523391 0.8089247 -0.4098707
-H -0.4228575 -0.0546560 2.5121251
-H -1.4496679 -2.2252204 1.1021502
-H -2.4288465 1.4843811 -1.2039066
-C -1.3370784 1.1734879 0.7410461
-H -1.1683873 2.0971466 1.1163574
-C -2.0893997 -0.6466870 -0.3944336
-H -1.4448949 -0.9761601 -1.1267444
-H -3.1135923 -1.2299644 -0.5286216
-22
--388.094518900     xinge                    runpoint      52     runisomer      105     323.982
-C 2.0488020 -0.6973612 0.4855194
-H 1.2265712 -0.9150834 1.1825439
-H 3.0239512 -1.0642107 0.6494458
-C 1.1490237 0.0302365 -1.6197662
-H 0.6240851 -0.0755511 -2.8097416
-C 1.5793250 -1.1213376 -0.8791934
-H 1.5271363 -2.0372042 -1.2790107
-C 1.3221178 1.1839340 -0.7732566
-H 0.9076908 2.2639653 -0.6088547
-C 1.9940852 0.7598680 0.3706947
-H 2.2227202 1.4449467 1.0220971
-C -1.0547517 -0.1105258 1.5862035
-C -1.5390266 -1.1397367 0.8976842
-C -2.0418501 0.8154017 -0.4053789
-H -0.3992884 -0.0389602 2.4899422
-H -1.4411939 -2.2357301 1.0798683
-H -2.3975787 1.4567686 -1.2237681
-C -1.3441447 1.1714771 0.7267462
-H -1.1412063 2.0789127 1.1471225
-C -2.0883959 -0.6523760 -0.3813032
-H -1.3991276 -0.9685257 -1.1919169
-H -3.0614808 -1.1507215 -0.5515817
-22
--388.103300428     xinge                    runpoint      51     runisomer      105     344.321
-C 2.0307758 -0.6859132 0.4895980
-H 1.2516797 -0.9216750 1.2375439
-H 3.0237151 -1.0588163 0.6641228
-C 1.1327304 0.0352167 -1.6152385
-H 0.6433351 -0.0698477 -2.7888236
-C 1.5683780 -1.1243311 -0.8774421
-H 1.4901203 -2.0370994 -1.2213885
-C 1.3225385 1.1777417 -0.7715085
-H 0.8660285 2.2693936 -0.6160552
-C 1.9914796 0.7510850 0.3671972
-H 2.1942125 1.4309242 1.0376420
-C -1.0433439 -0.1115025 1.5830896
-C -1.5163381 -1.1384449 0.8855231
-C -2.0306137 0.8228112 -0.3993377
-H -0.3849118 -0.0263706 2.4614839
-H -1.4338591 -2.2366784 1.0585662
-H -2.3647966 1.4260484 -1.2391456
-C -1.3523877 1.1662211 0.7123697
-H -1.1075691 2.0866874 1.1837433
-C -2.0880834 -0.6593339 -0.3694197
-H -1.3566758 -0.9644388 -1.2560870
-H -3.0091160 -1.0677140 -0.5783526
-22
--388.108762930     xinge                    runpoint      50     runisomer      105     355.978
-C 2.0127093 -0.6749970 0.4924768
-H 1.2832743 -0.9331896 1.2928012
-H 3.0284296 -1.0598032 0.6864684
-C 1.1157798 0.0371741 -1.6122640
-H 0.6770948 -0.0582858 -2.7325735
-C 1.5564764 -1.1214987 -0.8759868
-H 1.4509938 -2.0837392 -1.1795818
-C 1.3232109 1.1733737 -0.7675844
-H 0.8351113 2.2515019 -0.6394841
-C 1.9870232 0.7419177 0.3600715
-H 2.1777126 1.4479812 1.0932557
-C -1.0317527 -0.1101574 1.5791196
-C -1.4933024 -1.1386901 0.8736915
-C -2.0189629 0.8303270 -0.3924345
-H -0.3770270 -0.0169724 2.4310834
-H -1.4268855 -2.2282892 1.0389960
-H -2.3322199 1.3956169 -1.2521784
-C -1.3607602 1.1594586 0.6996269
-H -1.0719813 2.1053163 1.2175802
-C -2.0856910 -0.6662939 -0.3598676
-H -1.3276173 -0.9596456 -1.3056382
-H -2.9805863 -0.9951232 -0.6125058
-22
--388.095329094     xinge                    runpoint      49     runisomer      105     321.21
-C 1.9953571 -0.6655462 0.4946160
-H 1.3211287 -0.9478882 1.3443287
-H 3.0308330 -1.0636021 0.7128661
-C 1.0986340 0.0359669 -1.6103581
-H 0.7209857 -0.0414049 -2.6486443
-C 1.5434521 -1.1145377 -0.8751765
-H 1.4107321 -2.1579359 -1.1471268
-C 1.3238358 1.1709560 -0.7618589
-H 0.8167382 2.2110471 -0.6772298
-C 1.9813329 0.7347192 0.3515548
-H 2.1665452 1.4748638 1.1665373
-C -1.0204300 -0.1066682 1.5736568
-C -1.4701058 -1.1404301 0.8623685
-C -2.0073365 0.8371158 -0.3855604
-H -0.3713550 -0.0102958 2.4046809
-H -1.4191831 -2.2137195 1.0222972
-H -2.3014165 1.3686911 -1.2651543
-C -1.3680616 1.1528922 0.6903884
-H -1.0396173 2.1208207 1.2400311
-C -2.0792695 -0.6721773 -0.3530463
-H -1.3162546 -0.9526863 -1.3339553
-H -2.9954006 -0.9424702 -0.6582436
-22
--388.070569041     xinge                    runpoint      48     runisomer      105     264.119
-C 1.9793504 -0.6583689 0.4964945
-H 1.3641835 -0.9638987 1.3884020
-H 3.0254893 -1.0671530 0.7395306
-C 1.0821181 0.0317715 -1.6079581
-H 0.7661973 -0.0209467 -2.5572841
-C 1.5290167 -1.1061006 -0.8753931
-H 1.3723884 -2.2308796 -1.1169058
-C 1.3242139 1.1701616 -0.7549221
-H 0.8104973 2.1537201 -0.7264955
-C 1.9749623 0.7314569 0.3438891
-H 2.1556871 1.4933972 1.2358576
-C -1.0098390 -0.1013004 1.5661110
-C -1.4469425 -1.1433237 0.8517166
-C -1.9962447 0.8424819 -0.3797353
-H -0.3634877 -0.0055933 2.3879762
-H -1.4095379 -2.1985281 1.0098168
-H -2.2734036 1.3475187 -1.2794625
-C -1.3732076 1.1477129 0.6862515
-H -1.0143385 2.1251826 1.2458426
-C -2.0694250 -0.6768435 -0.3496267
-H -1.3236716 -0.9433951 -1.3384829
-H -3.0454737 -0.9077698 -0.7122922
-22
--388.073061696     xinge                    runpoint      47     runisomer      105     268.016
-C 1.9651198 -0.6539943 0.4984805
-H 1.4102767 -0.9795529 1.4223165
-H 3.0099516 -1.0684600 0.7630267
-C 1.0675543 0.0250185 -1.6017634
-H 0.7979642 0.0003578 -2.4992224
-C 1.5129683 -1.0981678 -0.8766111
-H 1.3386031 -2.2828973 -1.0861054
-C 1.3243514 1.1701247 -0.7474869
-H 0.8127103 2.0913697 -0.7841267
-C 1.9682777 0.7330790 0.3386283
-H 2.1428644 1.4948337 1.2882291
-C -1.0002436 -0.0943399 1.5562061
-C -1.4239925 -1.1468595 0.8418710
-C -1.9861708 0.8459340 -0.3759355
-H -0.3511507 -0.0022904 2.3836623
-H -1.3968438 -2.1891694 1.0028575
-H -2.2484804 1.3331063 -1.2949040
-C -1.3754020 1.1446078 0.6882923
-H -0.9982905 2.1155494 1.2332078
-C -2.0583249 -0.6805250 -0.3506220
-H -1.3489746 -0.9323302 -1.3193647
-H -3.1054906 -0.8849256 -0.7644127
-22
--388.091967168     xinge                    runpoint      46     runisomer      105     312.373
-C 1.9529022 -0.6525866 0.5007340
-H 1.4561489 -0.9936175 1.4449561
-H 2.9847990 -1.0666727 0.7805342
-C 1.0560150 0.0161259 -1.5885359
-H 0.8039978 0.0213947 -2.5151477
-C 1.4952563 -1.0919784 -0.8784774
-H 1.3108953 -2.3043559 -1.0548910
-C 1.3245364 1.1695077 -0.7402188
-H 0.8160122 2.0416564 -0.8478771
-C 1.9615367 0.7397289 0.3368067
-H 2.1274497 1.4768044 1.3172600
-C -0.9915721 -0.0860636 1.5441533
-C -1.4014367 -1.1505763 0.8329102
-C -1.9774299 0.8472087 -0.3748260
-H -0.3356251 -0.0002790 2.3897376
-H -1.3802770 -2.1903305 1.0022835
-H -2.2263807 1.3254889 -1.3098441
-C -1.3742843 1.1437921 0.6968292
-H -0.9918916 2.0931357 1.2032741
-C -2.0477934 -0.6832748 -0.3566140
-H -1.3891967 -0.9208126 -1.2799203
-H -3.1553887 -0.8702113 -0.8054898
-22
--388.096961291     xinge                    runpoint      45     runisomer      105     326.407
-C 1.9427388 -0.6539402 0.5031737
-H 1.4976914 -1.0054517 1.4569785
-H 2.9534027 -1.0620365 0.7900106
-C 1.0469573 0.0054541 -1.5699465
-H 0.7899399 0.0432036 -2.5894223
-C 1.4760044 -1.0883862 -0.8803931
-H 1.2898442 -2.2921227 -1.0247991
-C 1.3250868 1.1671598 -0.7335844
-H 0.8129376 2.0207067 -0.9174530
-C 1.9549355 0.7509901 0.3391355
-H 2.1097581 1.4406455 1.3208000
-C -0.9834790 -0.0767533 1.5305671
-C -1.3794717 -1.1542702 0.8248501
-C -1.9700525 0.8462720 -0.3765270
-H -0.3208504 0.0002335 2.4006583
-H -1.3593698 -2.2023492 1.0081136
-H -2.2065967 1.3242287 -1.3220512
-C -1.3700435 1.1449463 0.7112566
-H -0.9934774 2.0635666 1.1602043
-C -2.0390587 -0.6849591 -0.3672682
-H -1.4377850 -0.9114710 -1.2290780
-H -3.1848600 -0.8620499 -0.8303695
-22
--388.091604710     xinge                    runpoint      44     runisomer      105     314.931
-C 1.9344707 -0.6575170 0.5055001
-H 1.5304291 -1.0151202 1.4607213
-H 2.9216221 -1.0558439 0.7903261
-C 1.0391122 -0.0063110 -1.5504590
-H 0.7688028 0.0647233 -2.6746518
-C 1.4554905 -1.0880100 -0.8816031
-H 1.2752333 -2.2478580 -0.9980004
-C 1.3257405 1.1631524 -0.7280375
-H 0.8034116 2.0305255 -0.9922547
-C 1.9486108 0.7659931 0.3459825
-H 2.0908432 1.3907413 1.3005849
-C -0.9755324 -0.0667280 1.5162213
-C -1.3583084 -1.1580262 0.8176515
-C -1.9637800 0.8432817 -0.3805867
-H -0.3111787 -0.0009145 2.4101594
-H -1.3340163 -2.2209099 1.0193843
-H -2.1886393 1.3287882 -1.3295880
-C -1.3634526 1.1471041 0.7300593
-H -0.9985787 2.0383026 1.1114351
-C -2.0332854 -0.6852761 -0.3810676
-H -1.4820982 -0.9091962 -1.1852236
-H -3.1899269 -0.8597778 -0.8369129
-22
--388.088937960     xinge                    runpoint      43     runisomer      105     306.378
-C 1.9277501 -0.6625602 0.5072760
-H 1.5502532 -1.0233101 1.4596265
-H 2.8969927 -1.0502168 0.7812936
-C 1.0316082 -0.0182425 -1.5331664
-H 0.7483798 0.0835030 -2.7396474
-C 1.4341165 -1.0910404 -0.8813051
-H 1.2658727 -2.1791500 -0.9770839
-C 1.3256126 1.1587508 -0.7242811
-H 0.7955317 2.0583812 -1.0679441
-C 1.9425762 0.7834227 0.3570818
-H 2.0726748 1.3355042 1.2643860
-C -0.9673537 -0.0563727 1.5018424
-C -1.3381473 -1.1620411 0.8112236
-C -1.9581631 0.8385271 -0.3861673
-H -0.3096569 -0.0036419 2.4134977
-H -1.3044702 -2.2393301 1.0344456
-H -2.1721974 1.3386968 -1.3313280
-C -1.3557120 1.1487684 0.7511488
-H -1.0002270 2.0338998 1.0662339
-C -2.0317493 -0.6837879 -0.3955374
-H -1.5043656 -0.9210885 -1.1748276
-H -3.1702553 -0.8630841 -0.8248289
-22
--388.087492807     xinge                    runpoint      42     runisomer      105     305.521
-C 1.9221403 -0.6682719 0.5080963
-H 1.5543381 -1.0309717 1.4570777
-H 2.8867152 -1.0474104 0.7634249
-C 1.0239728 -0.0294134 -1.5195967
-H 0.7318942 0.0974434 -2.7709023
-C 1.4124038 -1.0967411 -0.8787375
-H 1.2590177 -2.1036295 -0.9650788
-C 1.3238895 1.1553286 -0.7230209
-H 0.7981394 2.0889028 -1.1378215
-C 1.9366178 0.8014797 0.3710222
-H 2.0585731 1.2891135 1.2303137
-C -0.9586832 -0.0461474 1.4880149
-C -1.3191536 -1.1664174 0.8054216
-C -1.9527063 0.8323602 -0.3923129
-H -0.3173370 -0.0076158 2.4084284
-H -1.2713404 -2.2513958 1.0514560
-H -2.1572175 1.3535785 -1.3270266
-C -1.3479627 1.1487779 0.7725648
-H -0.9929279 2.0627001 1.0307829
-C -2.0347925 -0.6803513 -0.4090090
-H -1.4951998 -0.9511988 -1.2121618
-H -3.1286330 -0.8719420 -0.7952594
-22
--388.099546983     xinge                    runpoint      41     runisomer      105     335.276
-C 1.9173219 -0.6740318 0.5077821
-H 1.5419835 -1.0388010 1.4549615
-H 2.8944539 -1.0486477 0.7373654
-C 1.0159679 -0.0390366 -1.5104201
-H 0.7204354 0.1050526 -2.7639104
-C 1.3909967 -1.1029902 -0.8732366
-H 1.2499004 -2.0527549 -0.9655178
-C 1.3202288 1.1537332 -0.7246157
-H 0.8162929 2.1114659 -1.1960018
-C 1.9302791 0.8180861 0.3851811
-H 2.0530467 1.2698270 1.2265890
-C -0.9493866 -0.0365924 1.4751498
-C -1.3014454 -1.1710447 0.8000501
-C -1.9469736 0.8251676 -0.3981592
-H -0.3331878 -0.0123527 2.3954624
-H -1.2355213 -2.2531466 1.0687877
-H -2.1438908 1.3730716 -1.3170940
-C -1.3407386 1.1475105 0.7929717
-H -0.9780052 2.1195415 1.0046124
-C -2.0407281 -0.6756269 -0.4221399
-H -1.4652999 -0.9940103 -1.2812828
-H -3.0725220 -0.8869641 -0.7512543
-22
--388.115635989     xinge                    runpoint      40     runisomer      105     375.045
-C 1.9132672 -0.6795353 0.5064781
-H 1.5149808 -1.0468732 1.4528329
-H 2.9179630 -1.0532976 0.7035699
-C 1.0074888 -0.0465409 -1.5058352
-H 0.7141047 0.1053094 -2.7186089
-C 1.3704761 -1.1073195 -0.8643131
-H 1.2338462 -2.0588090 -0.9816764
-C 1.3147229 1.1542920 -0.7290119
-H 0.8513237 2.1207057 -1.2387135
-C 1.9231501 0.8319562 0.3975784
-H 2.0588514 1.2874014 1.2703911
-C -0.9394665 -0.0283191 1.4634571
-C -1.2850839 -1.1755742 0.7948604
-C -1.9406418 0.8173762 -0.4030148
-H -0.3542522 -0.0173535 2.3779075
-H -1.1980465 -2.2435452 1.0853035
-H -2.1325387 1.3966792 -1.3022403
-C -1.3340813 1.1465980 0.8114159
-H -0.9618422 2.1853243 0.9844466
-C -2.0466924 -0.6705685 -0.4361589
-H -1.4320429 -1.0394036 -1.3562594
-H -3.0170543 -0.9103187 -0.6986890
-22
--388.118559371     xinge                    runpoint      39     runisomer      105     381.489
-C 1.9101986 -0.6847484 0.5045720
-H 1.4772787 -1.0546920 1.4483171
-H 2.9499114 -1.0592370 0.6626936
-C 0.9985343 -0.0515747 -1.5056367
-H 0.7121273 0.0976944 -2.6389307
-C 1.3509274 -1.1099744 -0.8519310
-H 1.2114794 -2.1190969 -1.0131610
-C 1.3077394 1.1569632 -0.7358422
-H 0.9019340 2.1154061 -1.2643999
-C 1.9152338 0.8434945 0.4089394
-H 2.0734539 1.3323150 1.3449414
-C -0.9290541 -0.0219363 1.4529305
-C -1.2700765 -1.1794370 0.7895760
-C -1.9335158 0.8094534 -0.4063870
-H -0.3761153 -0.0222565 2.3615128
-H -1.1599002 -2.2245079 1.1005028
-H -2.1234735 1.4235879 -1.2831482
-C -1.3279924 1.1476533 0.8270085
-H -0.9503077 2.2414444 0.9684298
-C -2.0496333 -0.6657377 -0.4514233
-H -1.4074705 -1.0795154 -1.4197334
-H -2.9851396 -0.9465920 -0.6453448
-22
--388.101556628     xinge                    runpoint      38     runisomer      105     339.19
-C 1.9083927 -0.6897492 0.5025240
-H 1.4340863 -1.0615698 1.4384608
-H 2.9812221 -1.0640221 0.6161773
-C 0.9892928 -0.0541083 -1.5088836
-H 0.7118908 0.0827310 -2.5363101
-C 1.3320057 -1.1135799 -0.8366926
-H 1.1877335 -2.1993746 -1.0540634
-C 1.2998516 1.1613680 -0.7444562
-H 0.9648338 2.0981895 -1.2738751
-C 1.9067440 0.8537655 0.4209959
-H 2.0915809 1.3877517 1.4202384
-C -0.9183527 -0.0179255 1.4434211
-C -1.2563649 -1.1819232 0.7839288
-C -1.9255352 0.8019061 -0.4079756
-H -0.3940608 -0.0269450 2.3529972
-H -1.1218331 -2.2004526 1.1145472
-H -2.1169000 1.4525333 -1.2602962
-C -1.3225833 1.1516427 0.8389626
-H -0.9466732 2.2762630 0.9563481
-C -2.0475091 -0.6614279 -0.4678750
-H -1.3979958 -1.1097920 -1.4632175
-H -2.9935130 -0.9999201 -0.5957949
-22
--388.083294589     xinge                    runpoint      37     runisomer      105     298.391
-C 1.9080066 -0.6946001 0.5007198
-H 1.3908403 -1.0670534 1.4211521
-H 3.0041527 -1.0658165 0.5663451
-C 0.9803876 -0.0545988 -1.5131187
-H 0.7064207 0.0631958 -2.4379234
-C 1.3133473 -1.1200688 -0.8195682
-H 1.1666384 -2.2695551 -1.0967724
-C 1.2918078 1.1667248 -0.7539072
-H 1.0350674 2.0762264 -1.2709526
-C 1.8977964 0.8634965 0.4346081
-H 2.1088673 1.4412194 1.4756826
-C -0.9075263 -0.0165318 1.4348310
-C -1.2438456 -1.1823199 0.7776837
-C -1.9167481 0.7952710 -0.4076490
-H -0.4049217 -0.0315258 2.3571188
-H -1.0842912 -2.1770890 1.1280245
-H -2.1129105 1.4818000 -1.2340088
-C -1.3180057 1.1588494 0.8467162
-H -0.9520485 2.2846772 0.9486918
-C -2.0407434 -0.6583813 -0.4856169
-H -1.4065466 -1.1278750 -1.4833050
-H -3.0332697 -1.0664847 -0.5487259
-22
--388.095554582     xinge                    runpoint      36     runisomer      105     323.988
-C 1.9090266 -0.6992871 0.4993958
-H 1.3523312 -1.0711995 1.3960082
-H 3.0137975 -1.0637155 0.5160746
-C 0.9730650 -0.0539499 -1.5140141
-H 0.6819343 0.0445105 -2.3908750
-C 1.2946777 -1.1299258 -0.8016120
-H 1.1501310 -2.3137167 -1.1350243
-C 1.2844235 1.1718212 -0.7629952
-H 1.1068284 2.0616171 -1.2628296
-C 1.8883757 0.8729979 0.4497192
-H 2.1225692 1.4854859 1.5014666
-C -0.8965929 -0.0177014 1.4273308
-C -1.2323942 -1.1801259 0.7706724
-C -1.9072784 0.7900691 -0.4053946
-H -0.4085091 -0.0361943 2.3738083
-H -1.0475628 -2.1593078 1.1413638
-H -2.1115225 1.5094508 -1.2046918
-C -1.3143907 1.1689274 0.8499848
-H -0.9659625 2.2669070 0.9461172
-C -2.0312361 -0.6577760 -0.5046119
-H -1.4337968 -1.1327712 -1.4795715
-H -3.0801527 -1.1351053 -0.5024390
-22
--388.108124624     xinge                    runpoint      35     runisomer      105     353.553
-C 1.9112809 -0.7037043 0.4986178
-H 1.3220872 -1.0746734 1.3646916
-H 3.0084910 -1.0577458 0.4683814
-C 0.9682650 -0.0528662 -1.5087461
-H 0.6280155 0.0293780 -2.4238761
-C 1.2758239 -1.1428055 -0.7837895
-H 1.1388123 -2.3254957 -1.1643362
-C 1.2783715 1.1753529 -0.7705002
-H 1.1755586 2.0677218 -1.2579652
-C 1.8784124 0.8823144 0.4658020
-H 2.1311615 1.5167391 1.4944099
-C -0.8854559 -0.0210887 1.4213654
-C -1.2218604 -1.1752497 0.7628361
-C -1.8972977 0.7867254 -0.4012841
-H -0.4072501 -0.0411185 2.3980759
-H -1.0121696 -2.1490239 1.1540827
-H -2.1127516 1.5337022 -1.1730962
-C -1.3118535 1.1808874 0.8487488
-H -0.9863543 2.2288173 0.9493327
-C -2.0206169 -0.6604984 -0.5244133
-H -1.4782561 -1.1249360 -1.4545776
-H -3.1150836 -1.1951787 -0.4576716
-22
--388.098471571     xinge                    runpoint      34     runisomer      105     330.739
-C 1.9144532 -0.7076535 0.4982982
-H 1.3020438 -1.0787056 1.3308105
-H 2.9899030 -1.0488154 0.4260391
-C 0.9650708 -0.0514409 -1.4998922
-H 0.5555845 0.0141402 -2.5027629
-C 1.2567099 -1.1580251 -0.7668762
-H 1.1325529 -2.3040186 -1.1817123
-C 1.2740151 1.1767881 -0.7756602
-H 1.2397593 2.0994725 -1.2605116
-C 1.8678188 0.8913052 0.4821187
-H 2.1340851 1.5335803 1.4556458
-C -0.8740207 -0.0261199 1.4174415
-C -1.2120449 -1.1680588 0.7542426
-C -1.8870127 0.7854938 -0.3954549
-H -0.4044668 -0.0464517 2.4227834
-H -0.9791850 -2.1445685 1.1644528
-H -2.1166744 1.5532865 -1.1404722
-C -1.3105579 1.1930013 0.8431872
-H -1.0091194 2.1837105 0.9593444
-C -2.0099835 -0.6667142 -0.5440550
-H -1.5351637 -1.1075091 -1.4160466
-H -3.1285226 -1.2400189 -0.4162758
-22
--388.080270274     xinge                    runpoint      33     runisomer      105     286.156
-C 1.9180699 -0.7108489 0.4982378
-H 1.2925158 -1.0849916 1.2994172
-H 2.9630928 -1.0387127 0.3911905
-C 0.9619584 -0.0498272 -1.4910283
-H 0.4826399 -0.0037881 -2.5821869
-C 1.2373288 -1.1746140 -0.7514597
-H 1.1307059 -2.2529080 -1.1857314
-C 1.2715062 1.1768317 -0.7784296
-H 1.2994559 2.1477734 -1.2673987
-C 1.8564725 0.8996154 0.4977159
-H 2.1319851 1.5373898 1.3907240
-C -0.8622856 -0.0320880 1.4159220
-C -1.2026993 -1.1592356 0.7450274
-C -1.8766515 0.7864254 -0.3881356
-H -0.4028764 -0.0523608 2.4416166
-H -0.9501344 -2.1421186 1.1699829
-H -2.1234659 1.5676645 -1.1085410
-C -1.3107361 1.2028856 0.8335974
-H -1.0282287 2.1524747 0.9779343
-C -2.0003695 -0.6757245 -0.5617404
-H -1.5944447 -1.0886973 -1.3813046
-H -3.1172465 -1.2661785 -0.3801052
-22
--388.071209197     xinge                    runpoint      32     runisomer      105     261.355
-C 1.9214900 -0.7129367 0.4982121
-H 1.2925948 -1.0954084 1.2760611
-H 2.9361745 -1.0299706 0.3649590
-C 0.9579781 -0.0484064 -1.4839443
-H 0.4205480 -0.0241217 -2.6379594
-C 1.2177502 -1.1911094 -0.7378666
-H 1.1319888 -2.1821391 -1.1776309
-C 1.2709989 1.1767628 -0.7791308
-H 1.3536759 2.1969011 -1.2724697
-C 1.8441229 0.9065255 0.5112315
-H 2.1276588 1.5341951 1.3115871
-C -0.8503585 -0.0382786 1.4169177
-C -1.1935499 -1.1495597 0.7352995
-C -1.8664763 0.7893681 -0.3796998
-H -0.4039548 -0.0590061 2.4506950
-H -0.9265645 -2.1378372 1.1683137
-H -2.1334277 1.5770066 -1.0792817
-C -1.3124620 1.2084201 0.8204172
-H -1.0386897 2.1541115 1.0072947
-C -1.9929559 -0.6860537 -0.5747257
-H -1.6411772 -1.0824433 -1.3787356
-H -3.0816065 -1.2722662 -0.3506564
-22
--388.070996274     xinge                    runpoint      31     runisomer      105     261.923
-C 1.9239729 -0.7135890 0.4980738
-H 1.3010492 -1.1114800 1.2654348
-H 2.9185406 -1.0252642 0.3473005
-C 0.9526882 -0.0475931 -1.4791881
-H 0.3748353 -0.0455163 -2.6606872
-C 1.1981545 -1.2052318 -0.7259175
-H 1.1342973 -2.1120203 -1.1637446
-C 1.2726526 1.1776039 -0.7780684
-H 1.4004363 2.2337711 -1.2710405
-C 1.8302750 0.9107699 0.5207640
-H 2.1274389 1.5370406 1.2381010
-C -0.8384439 -0.0440765 1.4202640
-C -1.1843333 -1.1397264 0.7251055
-C -1.8568134 0.7940099 -0.3707301
-H -0.4078445 -0.0664775 2.4491027
-H -0.9096158 -2.1293814 1.1579147
-H -2.1469380 1.5819654 -1.0545960
-C -1.3152283 1.2093263 0.8045104
-H -1.0415099 2.1881783 1.0470127
-C -1.9882638 -0.6964130 -0.5809823
-H -1.6662621 -1.0983995 -1.4286023
-H -3.0247078 -1.2584398 -0.3288328
-22
--388.080964824     xinge                    runpoint      30     runisomer      105     284.734
-C 1.9249152 -0.7126574 0.4978279
-H 1.3173978 -1.1336958 1.2699755
-H 2.9169712 -1.0261952 0.3374486
-C 0.9458992 -0.0477034 -1.4767733
-H 0.3480532 -0.0665113 -2.6476778
-C 1.1788097 -1.2139139 -0.7147743
-H 1.1351665 -2.0734115 -1.1569435
-C 1.2765366 1.1798479 -0.7754697
-H 1.4377783 2.2508382 -1.2609539
-C 1.8143084 0.9108476 0.5244826
-H 2.1400082 1.5624017 1.1911385
-C -0.8268333 -0.0490132 1.4254973
-C -1.1748090 -1.1302331 0.7144473
-C -1.8480911 0.7999240 -0.3620584
-H -0.4134003 -0.0747575 2.4390607
-H -0.8997401 -2.1165339 1.1384029
-H -2.1643115 1.5833254 -1.0359456
-C -1.3179951 1.2071638 0.7873790
-H -1.0429100 2.2353372 1.0918980
-C -1.9852630 -0.7068218 -0.5815865
-H -1.6761259 -1.1288677 -1.5157466
-H -2.9534647 -1.2269776 -0.3145166
-22
--388.085276888     xinge                    runpoint      29     runisomer      105     296.304
-C 1.9241365 -0.7103114 0.4976341
-H 1.3424476 -1.1610066 1.2890955
-H 2.9317057 -1.0321049 0.3347135
-C 0.9375464 -0.0488921 -1.4764946
-H 0.3411804 -0.0857739 -2.5994885
-C 1.1599037 -1.2149729 -0.7036525
-H 1.1335412 -2.0885780 -1.1680631
-C 1.2825655 1.1835056 -0.7715762
-H 1.4643841 2.2455408 -1.2420501
-C 1.7961623 0.9064160 0.5222135
-H 2.1684961 1.6139271 1.1744730
-C -0.8158994 -0.0527675 1.4318524
-C -1.1647737 -1.1213324 0.7033093
-C -1.8408339 0.8065963 -0.3547521
-H -0.4183355 -0.0837405 2.4258133
-H -0.8965752 -2.1012718 1.1105952
-H -2.1856191 1.5816900 -1.0240796
-C -1.3196689 1.2037987 0.7708994
-H -1.0488315 2.2751778 1.1347709
-C -1.9820599 -0.7175716 -0.5792422
-H -1.6815420 -1.1594394 -1.6083886
-H -2.8814325 -1.1840440 -0.3057659
-22
--388.082161282     xinge                    runpoint      28     runisomer      105     288.391
-C 1.9219322 -0.7070254 0.4977820
-H 1.3778307 -1.1908648 1.3194564
-H 2.9564342 -1.0401181 0.3387353
-C 0.9276937 -0.0511434 -1.4779558
-H 0.3534933 -0.1021500 -2.5198516
-C 1.1414817 -1.2093363 -0.6930822
-H 1.1302511 -2.1452879 -1.1911496
-C 1.2904825 1.1881827 -0.7666784
-H 1.4798371 2.2197444 -1.2158108
-C 1.7767352 0.8988540 0.5156165
-H 2.2057686 1.6757074 1.1729169
-C -0.8060546 -0.0551568 1.4383539
-C -1.1540813 -1.1130412 0.6916715
-C -1.8356048 0.8134704 -0.3500054
-H -0.4197254 -0.0932958 2.4165677
-H -0.8989727 -2.0874259 1.0763556
-H -2.2105539 1.5773226 -1.0189300
-C -1.3193672 1.2005823 0.7569185
-H -1.0625090 2.2951466 1.1696939
-C -1.9763717 -0.7280645 -0.5762127
-H -1.6887843 -1.1811553 -1.6837924
-H -2.8316265 -1.1411732 -0.2975712
-22
--388.073411707     xinge                    runpoint      27     runisomer      105     265.349
-C 1.9188310 -0.7034203 0.4986453
-H 1.4248773 -1.2198045 1.3560423
-H 2.9822050 -1.0464483 0.3489790
-C 0.9167035 -0.0542924 -1.4802854
-H 0.3806258 -0.1148607 -2.4189242
-C 1.1236212 -1.1996248 -0.6842736
-H 1.1258508 -2.2132383 -1.2108932
-C 1.2998610 1.1930728 -0.7610687
-H 1.4848755 2.1802739 -1.1855907
-C 1.7572446 0.8898786 0.5066098
-H 2.2417049 1.7283649 1.1705903
-C -0.7976513 -0.0561064 1.4440786
-C -1.1426602 -1.1052365 0.6795216
-C -1.8328950 0.8200300 -0.3489094
-H -0.4151167 -0.1032867 2.4176885
-H -0.9052558 -2.0797242 1.0381652
-H -2.2384390 1.5702050 -1.0197305
-C -1.3164893 1.1983072 0.7469585
-H -1.0848586 2.2899512 1.1929340
-C -1.9660535 -0.7371987 -0.5740271
-H -1.7003242 -1.1905942 -1.7304099
-H -2.8291105 -1.1106549 -0.2832036
-22
--388.066866474     xinge                    runpoint      26     runisomer      105     254.507
-C 1.9153517 -0.7000835 0.5005984
-H 1.4835673 -1.2442588 1.3934723
-H 3.0013168 -1.0477292 0.3642486
-C 0.9056265 -0.0580192 -1.4814872
-H 0.4099722 -0.1241952 -2.3208543
-C 1.1064958 -1.1879782 -0.6779565
-H 1.1199673 -2.2693843 -1.2164390
-C 1.3101030 1.1969039 -0.7549669
-H 1.4816663 2.1400183 -1.1571037
-C 1.7387134 0.8806339 0.4966447
-H 2.2690311 1.7594927 1.1589327
-C -0.7908438 -0.0556304 1.4485003
-C -1.1305069 -1.0978264 0.6668878
-C -1.8329823 0.8258872 -0.3521683
-H -0.4039401 -0.1134790 2.4309970
-H -0.9137139 -2.0819906 0.9983850
-H -2.2683598 1.5602602 -1.0253175
-C -1.3107830 1.1972760 0.7419462
-H -1.1152181 2.2595469 1.2029584
-C -1.9510045 -0.7445958 -0.5732095
-H -1.7165653 -1.1871890 -1.7433426
-H -2.8764175 -1.0937042 -0.2618989
-22
--388.088582310     xinge                    runpoint      25     runisomer      105     304.312
-C 1.9118893 -0.6974509 0.5039307
-H 1.5520468 -1.2612547 1.4271211
-H 3.0090859 -1.0416558 0.3826002
-C 0.8965213 -0.0617906 -1.4780215
-H 0.4169126 -0.1324702 -2.2689123
-C 1.0903364 -1.1757465 -0.6742245
-H 1.1118375 -2.3015232 -1.2032461
-C 1.3204929 1.1980959 -0.7485337
-H 1.4734141 2.1164415 -1.1378134
-C 1.7219179 0.8716942 0.4868162
-H 2.2837372 1.7633781 1.1350689
-C -0.7855459 -0.0538272 1.4516309
-C -1.1176455 -1.0909382 0.6538973
-C -1.8358301 0.8308161 -0.3598717
-H -0.3879959 -0.1234025 2.4523685
-H -0.9231038 -2.0950654 0.9585643
-H -2.2993649 1.5476155 -1.0344720
-C -1.3024170 1.1972499 0.7419853
-H -1.1516875 2.2088213 1.2007136
-C -1.9334880 -0.7506395 -0.5733578
-H -1.7366333 -1.1718050 -1.7216275
-H -2.9489105 -1.0813369 -0.2408289
-22
--388.105395608     xinge                    runpoint      24     runisomer      105     345.623
-C 1.9086822 -0.6957476 0.5087960
-H 1.6267488 -1.2688706 1.4538946
-H 3.0041545 -1.0271067 0.4014870
-C 0.8908937 -0.0650252 -1.4675688
-H 0.3831035 -0.1419507 -2.2935789
-C 1.0753922 -1.1638723 -0.6727196
-H 1.1006658 -2.3043749 -1.1706946
-C 1.3303776 1.1955467 -0.7421440
-H 1.4625044 2.1225992 -1.1331747
-C 1.7074724 0.8632572 0.4780508
-H 2.2841417 1.7387091 1.0994395
-C -0.7815088 -0.0508706 1.4538297
-C -1.1040956 -1.0849779 0.6407896
-C -1.8410799 0.8347261 -0.3714555
-H -0.3704830 -0.1323593 2.4741894
-H -0.9327616 -2.1159436 0.9193060
-H -2.3306450 1.5327726 -1.0461711
-C -1.2919847 1.1972928 0.7462496
-H -1.1912635 2.1492751 1.1906633
-C -1.9159934 -0.7554890 -0.5738491
-H -1.7587202 -1.1466613 -1.6681050
-H -3.0198815 -1.0661211 -0.2268746
-22
--388.096660993     xinge                    runpoint      23     runisomer      105     325.247
-C 1.9057895 -0.6949722 0.5151799
-H 1.7029092 -1.2665567 1.4726857
-H 2.9883909 -1.0040928 0.4179418
-C 0.8872663 -0.0674461 -1.4529463
-H 0.3252492 -0.1502088 -2.3668314
-C 1.0619243 -1.1531497 -0.6727429
-H 1.0857469 -2.2770333 -1.1205107
-C 1.3393407 1.1896155 -0.7367336
-H 1.4487877 2.1555158 -1.1418148
-C 1.6958362 0.8552335 0.4711605
-H 2.2706099 1.6876698 1.0549498
-C -0.7784519 -0.0469945 1.4554886
-C -1.0898899 -1.0804988 0.6278678
-C -1.8481310 0.8376018 -0.3858784
-H -0.3545495 -0.1395723 2.4890776
-H -0.9422541 -2.1390507 0.8807976
-H -2.3616266 1.5165987 -1.0596688
-C -1.2803698 1.1956786 0.7530794
-H -1.2304896 2.1007353 1.1818182
-C -1.9002119 -0.7587540 -0.5739152
-H -1.7800988 -1.1162685 -1.5920091
-H -3.0728825 -1.0452739 -0.2230108
-22
--388.076146788     xinge                    runpoint      22     runisomer      105     274.467
-C 1.9030605 -0.6948923 0.5228909
-H 1.7752334 -1.2552621 1.4844900
-H 2.9667421 -0.9736781 0.4287431
-C 0.8833822 -0.0687942 -1.4383199
-H 0.2692279 -0.1538449 -2.4458522
-C 1.0501689 -1.1441702 -0.6733599
-H 1.0664943 -2.2230650 -1.0564590
-C 1.3471142 1.1818369 -0.7336352
-H 1.4309291 2.1989078 -1.1567400
-C 1.6871988 0.8471915 0.4666838
-H 2.2464585 1.6169299 1.0075356
-C -0.7761463 -0.0424776 1.4568346
-C -1.0750895 -1.0779868 0.6154212
-C -1.8562751 0.8394468 -0.4019140
-H -0.3423774 -0.1443507 2.4921996
-H -0.9509754 -2.1585935 0.8434433
-H -2.3919319 1.5001453 -1.0744037
-C -1.2684527 1.1904754 0.7604806
-H -1.2672789 2.0855000 1.1850637
-C -1.8872067 -0.7595505 -0.5720864
-H -1.7969982 -1.0891137 -1.5141926
-H -3.1000014 -1.0187143 -0.2294278
-22
--388.063356125     xinge                    runpoint      21     runisomer      105     242.845
-C 1.9001405 -0.6950953 0.5315788
-H 1.8386746 -1.2372802 1.4921923
-H 2.9466125 -0.9377468 0.4306696
-C 0.8779951 -0.0686552 -1.4262506
-H 0.2292131 -0.1515796 -2.5064543
-C 1.0403020 -1.1369384 -0.6734599
-H 1.0424365 -2.1533860 -0.9849462
-C 1.3534440 1.1737883 -0.7339873
-H 1.4085127 2.2357795 -1.1706891
-C 1.6812237 0.8381742 0.4645540
-H 2.2201973 1.5402474 0.9678658
-C -0.7744393 -0.0376464 1.4578661
-C -1.0597876 -1.0777082 0.6036895
-C -1.8648237 0.8402519 -0.4184175
-H -0.3348358 -0.1461941 2.4820376
-H -0.9580354 -2.1704396 0.8081043
-H -2.4212234 1.4843713 -1.0898064
-C -1.2569131 1.1812058 0.7671344
-H -1.3018275 2.1096636 1.2040247
-C -1.8776776 -0.7566423 -0.5659527
-H -1.8051865 -1.0779024 -1.4684385
-H -3.0982624 -0.9874576 -0.2449010
-22
--388.070576561     xinge                    runpoint      20     runisomer      105     261.049
-C 1.8965982 -0.6951075 0.5407918
-H 1.8893241 -1.2157664 1.4997852
-H 2.9358282 -0.8984330 0.4209656
-C 0.8706316 -0.0666389 -1.4180064
-H 0.2105646 -0.1434986 -2.5384400
-C 1.0324287 -1.1303263 -0.6717880
-H 1.0130386 -2.0909580 -0.9155291
-C 1.3581175 1.1665079 -0.7383580
-H 1.3823436 2.2549507 -1.1789100
-C 1.6768731 0.8266677 0.4638871
-H 2.2068623 1.4791690 0.9518843
-C -0.7732569 -0.0328668 1.4583542
-C -1.0440824 -1.0796506 0.5928829
-C -1.8731758 0.8400112 -0.4344422
-H -0.3313792 -0.1448644 2.4605007
-H -0.9623669 -2.1730085 0.7760189
-H -2.4490428 1.4699106 -1.1051248
-C -1.2463904 1.1695026 0.7727877
-H -1.3339550 2.1558805 1.2313965
-C -1.8719496 -0.7491706 -0.5540553
-H -1.8023941 -1.0916742 -1.4786696
-H -3.0677377 -0.9529760 -0.2673294
-22
--388.089870776     xinge                    runpoint      19     runisomer      105     306.566
-C 1.8922026 -0.6945717 0.5500531
-H 1.9250322 -1.1939062 1.5109477
-H 2.9388823 -0.8573714 0.3980719
-C 0.8611906 -0.0625358 -1.4141639
-H 0.2146004 -0.1301631 -2.5381098
-C 1.0266328 -1.1221975 -0.6672068
-H 0.9770440 -2.0681558 -0.8582678
-C 1.3610299 1.1604901 -0.7466915
-H 1.3538411 2.2512965 -1.1792746
-C 1.6730546 0.8115768 0.4636021
-H 2.2200014 1.4516516 0.9728845
-C -0.7726029 -0.0285167 1.4578712
-C -1.0280569 -1.0835250 0.5831959
-C -1.8808237 0.8387645 -0.4492386
-H -0.3300142 -0.1404614 2.4327670
-H -0.9628952 -2.1674787 0.7486202
-H -2.4747500 1.4569791 -1.1193741
-C -1.2375890 1.1575771 0.7775488
-H -1.3616944 2.2011687 1.2573617
-C -1.8698487 -0.7376115 -0.5384371
-H -1.7899274 -1.1247130 -1.5286408
-H -3.0116630 -0.9171788 -0.2937419
-22
--388.093465798     xinge                    runpoint      18     runisomer      105     315.485
-C 1.8871882 -0.6933636 0.5589281
-H 1.9454498 -1.1740368 1.5274888
-H 2.9538646 -0.8155059 0.3624709
-C 0.8497631 -0.0563336 -1.4149012
-H 0.2405681 -0.1122962 -2.5050924
-C 1.0229562 -1.1116866 -0.6593069
-H 0.9327694 -2.0998456 -0.8164747
-C 1.3622149 1.1557881 -0.7584150
-H 1.3245081 2.2248216 -1.1718276
-C 1.6700057 0.7938129 0.4637418
-H 2.2554431 1.4532429 1.0266891
-C -0.7725375 -0.0249448 1.4558627
-C -1.0118035 -1.0887835 0.5747663
-C -1.8873455 0.8366256 -0.4622464
-H -0.3275900 -0.1334244 2.4064073
-H -0.9587050 -2.1575714 0.7273463
-H -2.4975755 1.4454349 -1.1314186
-C -1.2311598 1.1470781 0.7813683
-H -1.3827007 2.2298392 1.2755033
-C -1.8706345 -0.7231360 -0.5226583
-H -1.7707818 -1.1637095 -1.5848649
-H -2.9386829 -0.8828831 -0.3202044
-22
--388.076857020     xinge                    runpoint      17     runisomer      105     274.385
-C 1.8821996 -0.6915790 0.5670705
-H 1.9516047 -1.1572112 1.5485174
-H 2.9733998 -0.7737552 0.3170316
-C 0.8366399 -0.0481815 -1.4199602
-H 0.2854741 -0.0908320 -2.4427360
-C 1.0211338 -1.1009018 -0.6484618
-H 0.8814452 -2.1635221 -0.7859961
-C 1.3618283 1.1520071 -0.7725275
-H 1.2955922 2.1807974 -1.1586753
-C 1.6689324 0.7756365 0.4652223
-H 2.2958604 1.4647762 1.0955216
-C -0.7731049 -0.0224539 1.4518439
-C -0.9954574 -1.0946890 0.5676146
-C -1.8923975 0.8337788 -0.4730664
-H -0.3208383 -0.1243060 2.3889457
-H -0.9492068 -2.1487150 0.7134534
-H -2.5167740 1.4349709 -1.1401724
-C -1.2276074 1.1389965 0.7840267
-H -1.3952816 2.2341590 1.2829061
-C -1.8727097 -0.7066543 -0.5093372
-H -1.7479358 -1.1984433 -1.6249834
-H -2.8671869 -0.8545299 -0.3416603
-22
--388.056048563     xinge                    runpoint      16     runisomer      105     223.155
-C 1.8779873 -0.6894459 0.5742423
-H 1.9453579 -1.1434077 1.5708824
-H 2.9887251 -0.7336528 0.2663595
-C 0.8225239 -0.0384045 -1.4282168
-H 0.3418098 -0.0671399 -2.3625198
-C 1.0205553 -1.0925248 -0.6352462
-H 0.8277752 -2.2269048 -0.7625854
-C 1.3601296 1.1482014 -0.7876884
-H 1.2676834 2.1308755 -1.1441957
-C 1.6706868 0.7590516 0.4686383
-H 2.3268609 1.4709323 1.1630460
-C -0.7741994 -0.0212933 1.4456924
-C -0.9791995 -1.1004818 0.5616498
-C -1.8957169 0.8304652 -0.4814312
-H -0.3081368 -0.1133630 2.3841593
-H -0.9342780 -2.1462531 0.7077625
-H -2.5317819 1.4253248 -1.1448206
-C -1.2272601 1.1338238 0.7852476
-H -1.3985931 2.2119931 1.2789581
-C -1.8734940 -0.6886880 -0.4999783
-H -1.7239301 -1.2231665 -1.6391731
-H -2.8265480 -0.8382655 -0.3524050
-22
--388.055821074     xinge                    runpoint      15     runisomer      105     224.356
-C 1.8751243 -0.6872523 0.5802951
-H 1.9290179 -1.1321230 1.5905238
-H 2.9931145 -0.6973278 0.2155784
-C 0.8089194 -0.0274897 -1.4368553
-H 0.3932372 -0.0432039 -2.2934806
-C 1.0204930 -1.0879901 -0.6202710
-H 0.7770524 -2.2694168 -0.7441808
-C 1.3574785 1.1429281 -0.8023844
-H 1.2402395 2.0926584 -1.1346278
-C 1.6754864 0.7454213 0.4739981
-H 2.3410279 1.4640673 1.2190496
-C -0.7754867 -0.0216238 1.4378094
-C -0.9632358 -1.1056156 0.5567262
-C -1.8971341 0.8269570 -0.4871666
-H -0.2907482 -0.1003837 2.3898683
-H -0.9143339 -2.1529385 0.7103647
-H -2.5423265 1.4164415 -1.1450256
-C -1.2302555 1.1315994 0.7847503
-H -1.3926943 2.1658452 1.2648652
-C -1.8708928 -0.6697266 -0.4952367
-H -1.7007986 -1.2348479 -1.6245799
-H -2.8396116 -0.8391641 -0.3489594
-22
--388.080117047     xinge                    runpoint      14     runisomer      105     280.04
-C 1.8739003 -0.6852884 0.5851383
-H 1.9051330 -1.1229198 1.6038944
-H 2.9831122 -0.6671043 0.1693040
-C 0.7980602 -0.0160472 -1.4412849
-H 0.4153636 -0.0210493 -2.2841009
-C 1.0202474 -1.0876343 -0.6042167
-H 0.7336495 -2.2818072 -0.7299113
-C 1.3542823 1.1349288 -0.8152863
-H 1.2119161 2.0823291 -1.1352760
-C 1.6831468 0.7356185 0.4809829
-H 2.3357172 1.4416047 1.2579857
-C -0.7764882 -0.0234592 1.4289527
-C -0.9477487 -1.1099234 0.5527175
-C -1.8965860 0.8235500 -0.4901659
-H -0.2721921 -0.0850220 2.3995921
-H -0.8903319 -2.1673001 0.7204301
-H -2.5484524 1.4085533 -1.1410166
-C -1.2365109 1.1317701 0.7822132
-H -1.3787829 2.1040024 1.2441839
-C -1.8655950 -0.6507228 -0.4949783
-H -1.6800793 -1.2319251 -1.5820210
-H -2.8956875 -0.8562356 -0.3332558
-22
--388.088563152     xinge                    runpoint      13     runisomer      105     302.806
-C 1.8743152 -0.6838073 0.5886959
-H 1.8763663 -1.1157408 1.6089128
-H 2.9584830 -0.6451405 0.1310787
-C 0.7907680 -0.0048172 -1.4394716
-H 0.4002707 -0.0014342 -2.3533568
-C 1.0192131 -1.0912482 -0.5877437
-H 0.7008337 -2.2616565 -0.7193727
-C 1.3508484 1.1243130 -0.8256338
-H 1.1825659 2.1016745 -1.1462681
-C 1.6932817 0.7301310 0.4891699
-H 2.3111943 1.4041021 1.2774379
-C -0.7767399 -0.0266246 1.4199117
-C -0.9328916 -1.1135565 0.5495523
-C -1.8941169 0.8205678 -0.4903758
-H -0.2564433 -0.0672394 2.4062110
-H -0.8636719 -2.1843927 0.7363241
-H -2.5505041 1.4021630 -1.1335352
-C -1.2457003 1.1329590 0.7771559
-H -1.3594581 2.0430986 1.2241543
-C -1.8599267 -0.6330071 -0.4985394
-H -1.6628836 -1.2141575 -1.5153515
-H -2.9642157 -0.8833120 -0.3103149
-22
--388.075491206     xinge                    runpoint      12     runisomer      105     268.625
-C 1.8761023 -0.6829900 0.5908881
-H 1.8453664 -1.1110015 1.6053677
-H 2.9219534 -0.6332215 0.1030425
-C 0.7854284 0.0054136 -1.4347740
-H 0.3678131 0.0153875 -2.4583551
-C 1.0169341 -1.0983043 -0.5714055
-H 0.6806166 -2.2114165 -0.7124419
-C 1.3473095 1.1127265 -0.8332100
-H 1.1545367 2.1366072 -1.1626333
-C 1.7053400 0.7290263 0.4980508
-H 2.2702472 1.3549705 1.2780454
-C -0.7759166 -0.0307879 1.4112822
-C -0.9187970 -1.1167857 0.5471935
-C -1.8898729 0.8183562 -0.4878176
-H -0.2464817 -0.0474489 2.4046070
-H -0.8359786 -2.1982768 0.7559947
-H -2.5490271 1.3979633 -1.1236494
-C -1.2573205 1.1330544 0.7689233
-H -1.3380642 2.0072414 1.2156924
-C -1.8556269 -0.6177368 -0.5048901
-H -1.6496893 -1.1837679 -1.4331707
-H -3.0216140 -0.9140201 -0.2846481
-22
--388.045792461     xinge                    runpoint      11     runisomer      105     195.084
-C 1.8787437 -0.6829206 0.5916379
-H 1.8145939 -1.1095408 1.5948322
-H 2.8791550 -0.6326483 0.0856063
-C 0.7804810 0.0138731 -1.4306742
-H 0.3363917 0.0290072 -2.5556233
-C 1.0131509 -1.1077912 -0.5556538
-H 0.6730298 -2.1395413 -0.7094594
-C 1.3437265 1.1022291 -0.8379835
-H 1.1312019 2.1695745 -1.1786054
-C 1.7185121 0.7318251 0.5068285
-H 2.2190942 1.3016551 1.2652773
-C -0.7738717 -0.0355245 1.4033932
-C -0.9055711 -1.1198168 0.5456186
-C -1.8841051 0.8172351 -0.4826464
-H -0.2436805 -0.0263929 2.3926366
-H -0.8088333 -2.2043323 0.7774002
-H -2.5445812 1.3966876 -1.1125139
-C -1.2708987 1.1304833 0.7572464
-H -1.3163333 2.0136473 1.2268019
-C -1.8535736 -0.6054341 -0.5123893
-H -1.6392865 -1.1481245 -1.3525389
-H -3.0559429 -0.9438760 -0.2594979
-22
--388.026948155     xinge                    runpoint      10     runisomer      105     150.911
-C 1.8815022 -0.6835880 0.5909325
-H 1.7861413 -1.1124315 1.5801742
-H 2.8385337 -0.6442005 0.0771521
-C 0.7751825 0.0198468 -1.4288020
-H 0.3145777 0.0392181 -2.6236166
-C 1.0079325 -1.1178527 -0.5407788
-H 0.6744696 -2.0642865 -0.7119995
-C 1.3402001 1.0944401 -0.8399006
-H 1.1152352 2.1882473 -1.1902290
-C 1.7316027 0.7373515 0.5140896
-H 2.1687316 1.2573890 1.2527532
-C -0.7706386 -0.0403893 1.3963030
-C -0.8932856 -1.1227171 0.5447832
-C -1.8771845 0.8174399 -0.4752370
-H -0.2476664 -0.0049303 2.3712663
-H -0.7835374 -2.2004439 0.7988099
-H -2.5375569 1.3989333 -1.1011371
-C -1.2860393 1.1258322 0.7431104
-H -1.2936556 2.0542976 1.2528061
-C -1.8543356 -0.5957406 -0.5185727
-H -1.6272865 -1.1220758 -1.3009191
-H -3.0624108 -0.9700374 -0.2372737
-22
--388.045138880     xinge                    runpoint      9     runisomer      105     193.482
-C 1.8835244 -0.6849056 0.5888939
-H 1.7615941 -1.1206282 1.5646976
-H 2.8102739 -0.6682231 0.0742580
-C 0.7692903 0.0228029 -1.4296429
-H 0.3054640 0.0459602 -2.6539818
-C 1.0017857 -1.1256276 -0.5268057
-H 0.6763643 -2.0157675 -0.7241281
-C 1.3368527 1.0903093 -0.8388909
-H 1.1081159 2.1866960 -1.1955089
-C 1.7432096 0.7439225 0.5178359
-H 2.1328842 1.2393161 1.2616922
-C -0.7664281 -0.0449339 1.3898059
-C -0.8819805 -1.1253981 0.5445857
-C -1.8696185 0.8191002 -0.4662564
-H -0.2563510 0.0161716 2.3444638
-H -0.7609935 -2.1872638 0.8190209
-H -2.5280920 1.4049920 -1.0902374
-C -1.3021610 1.1210327 0.7284475
-H -1.2700315 2.1057757 1.2805188
-C -1.8583346 -0.5880787 -0.5212009
-H -1.6080821 -1.1205241 -1.3032027
-H -3.0398263 -0.9905989 -0.2198667
-22
--388.073760042     xinge                    runpoint      8     runisomer      105     263.991
-C 1.8841278 -0.6867443 0.5857596
-H 1.7419897 -1.1345320 1.5511107
-H 2.8029941 -0.7047964 0.0732731
-C 0.7628371 0.0225020 -1.4331315
-H 0.3097692 0.0491450 -2.6442738
-C 0.9952314 -1.1285742 -0.5136480
-H 0.6702371 -2.0209031 -0.7509574
-C 1.3337719 1.0901128 -0.8349543
-H 1.1102074 2.1643311 -1.1939506
-C 1.7526204 0.7504338 0.5168812
-H 2.1177206 1.2563385 1.3046623
-C -0.7615975 -0.0487245 1.3834780
-C -0.8716746 -1.1276236 0.5448411
-C -1.8620343 0.8222465 -0.4566555
-H -0.2662376 0.0364239 2.3186753
-H -0.7417079 -2.1679626 0.8375371
-H -2.5161320 1.4148022 -1.0802635
-C -1.3184179 1.1177183 0.7152663
-H -1.2470920 2.1486806 1.2986882
-C -1.8652831 -0.5832248 -0.5204591
-H -1.5828617 -1.1401729 -1.3553342
-H -2.9894063 -1.0042185 -0.2086267
-22
--388.083276917     xinge                    runpoint      7     runisomer      105     288.145
-C 1.8832026 -0.6889569 0.5817561
-H 1.7278622 -1.1536452 1.5407250
-H 2.8189464 -0.7536662 0.0729969
-C 0.7560637 0.0190380 -1.4388520
-H 0.3268474 0.0485582 -2.5955098
-C 0.9878267 -1.1270283 -0.5017770
-H 0.6590850 -2.0737345 -0.7911670
-C 1.3309725 1.0934502 -0.8282011
-H 1.1207728 2.1255960 -1.1864760
-C 1.7603583 0.7572511 0.5123045
-H 2.1157874 1.2992010 1.3686664
-C -0.7565715 -0.0513620 1.3768314
-C -0.8623716 -1.1290557 0.5452609
-C -1.8551197 0.8267709 -0.4476047
-H -0.2733930 0.0556574 2.3010785
-H -0.7258346 -2.1475409 0.8546279
-H -2.5016067 1.4280420 -1.0715497
-C -1.3338355 1.1168138 0.7053144
-H -1.2270220 2.1724624 1.3011033
-C -1.8741076 -0.5828924 -0.5184163
-H -1.5596279 -1.1636268 -1.4307833
-H -2.9155543 -1.0104774 -0.2040960
-22
--388.068035422     xinge                    runpoint      6     runisomer      105     250.073
-C 1.8813514 -0.6914547 0.5770041
-H 1.7193411 -1.1764651 1.5332439
-H 2.8520550 -0.8135684 0.0758081
-C 0.7494329 0.0127743 -1.4459340
-H 0.3542206 0.0438905 -2.5134961
-C 0.9784847 -1.1234325 -0.4922975
-H 0.6537264 -2.1442288 -0.8358907
-C 1.3284334 1.0992072 -0.8187882
-H 1.1378253 2.0807275 -1.1758679
-C 1.7673131 0.7652835 0.5061858
-H 2.1163890 1.3514910 1.4299542
-C -0.7516902 -0.0524774 1.3695910
-C -0.8540446 -1.1293680 0.5454832
-C -1.8495375 0.8323524 -0.4403275
-H -0.2751677 0.0737186 2.2964032
-H -0.7132602 -2.1314512 0.8710556
-H -2.4846239 1.4443105 -1.0645014
-C -1.3474745 1.1187350 0.7000178
-H -1.2117520 2.1730408 1.2855052
-C -1.8833520 -0.5880153 -0.5169530
-H -1.5454144 -1.1772719 -1.5060331
-H -2.8286492 -1.0113565 -0.2051882
-22
--388.046677776     xinge                    runpoint      5     runisomer      105     202.491
-C 1.8795613 -0.6942794 0.5715944
-H 1.7162282 -1.2006978 1.5271836
-H 2.8913476 -0.8816257 0.0856511
-C 0.7437488 0.0042142 -1.4526121
-H 0.3854797 0.0350027 -2.4145761
-C 0.9664535 -1.1198360 -0.4862381
-H 0.6615594 -2.2071721 -0.8762677
-C 1.3261439 1.1056356 -0.8068198
-H 1.1581832 2.0458018 -1.1671849
-C 1.7740789 0.7750357 0.5001018
-H 2.1131346 1.4008601 1.4714561
-C -0.7470807 -0.0517037 1.3619399
-C -0.8466143 -1.1284166 0.5451399
-C -1.8458162 0.8384687 -0.4358496
-H -0.2716049 0.0899520 2.3041885
-H -0.7038158 -2.1235742 0.8874598
-H -2.4655725 1.4632660 -1.0597277
-C -1.3585815 1.1235134 0.7003325
-H -1.2025972 2.1508686 1.2525560
-C -1.8909864 -0.5981745 -0.5174010
-H -1.5439109 -1.1752132 -1.5672020
-H -2.7493255 -1.0138291 -0.2073823
-22
--388.064428221     xinge                    runpoint      4     runisomer      105     245.28
-C 1.8787558 -0.6975860 0.5656760
-H 1.7179760 -1.2237267 1.5206813
-H 2.9260010 -0.9536494 0.1053671
-C 0.7403942 -0.0061383 -1.4554787
-H 0.4067310 0.0224931 -2.3352188
-C 0.9515276 -1.1173071 -0.4841950
-H 0.6846934 -2.2488822 -0.9067351
-C 1.3240736 1.1109140 -0.7924251
-H 1.1786567 2.0374065 -1.1662854
-C 1.7809649 0.7865111 0.4949636
-H 2.1035777 1.4403122 1.4847394
-C -0.7426777 -0.0486803 1.3544830
-C -0.8399461 -1.1263670 0.5439446
-C -1.8442512 0.8445100 -0.4347240
-H -0.2651350 0.1030257 2.3191745
-H -0.6975704 -2.1244927 0.9037057
-H -2.4450917 1.4846293 -1.0580472
-C -1.3667276 1.1307135 0.7064788
-H -1.1998734 2.1112043 1.2059500
-C -1.8943991 -0.6118494 -0.5209144
-H -1.5564204 -1.1563606 -1.6070019
-H -2.7073411 -1.0305197 -0.2018719
-22
--388.103626698     xinge                    runpoint      3     runisomer      105     340.928
-C 1.8795457 -0.7015675 0.5594448
-H 1.7236180 -1.2431436 1.5123246
-H 2.9481586 -1.0249897 0.1356308
-C 0.7410407 -0.0178425 -1.4502469
-H 0.3993417 0.0078047 -2.3240952
-C 0.9339196 -1.1163006 -0.4863200
-H 0.7220153 -2.2633106 -0.9244978
-C 1.3220432 1.1142572 -0.7761054
-H 1.1981010 2.0606437 -1.1752737
-C 1.7881360 0.7993781 0.4912827
-H 2.0875024 1.4665130 1.4671246
-C -0.7383474 -0.0431050 1.3479705
-C -0.8338849 -1.1236508 0.5417412
-C -1.8448567 0.8499264 -0.4368751
-H -0.2589400 0.1113695 2.3343905
-H -0.6948830 -2.1313771 0.9186938
-H -2.4239054 1.5080444 -1.0603136
-C -1.3719311 1.1391634 0.7176889
-H -1.2021737 2.0667671 1.1535594
-C -1.8921356 -0.6275625 -0.5281409
-H -1.5826494 -1.1220860 -1.6220248
-H -2.7201287 -1.0696881 -0.1823999
-22
--388.121452810 xinge    runpoint 2  runisomer  105
-C 1.88219 -0.706379 0.553082
-H 1.73172 -1.25716 1.50176
-H 2.95351 -1.09126 0.175141
-C 0.745719 -0.0303715 -1.43685
-H 0.362417 -0.00857085 -2.38298
-C 0.914167 -1.117 -0.492326
-H 0.770667 -2.2489 -0.928714
-C 1.31974 1.11639 -0.758911
-H 1.21746 2.10417 -1.18984
-C 1.79568 0.813082 0.489317
-H 2.06611 1.47885 1.42014
-C -0.733996 -0.0348191 1.34303
-C -0.828303 -1.12078 0.538491
-C -1.8474 0.854331 -0.441668
-H -0.255513 0.11376 2.34408
-H -0.696167 -2.13957 0.930792
-H -2.40259 1.53285 -1.06712
-C -1.37468 1.14671 0.732216
-H -1.20558 2.04046 1.10789
-C -1.88565 -0.645067 -0.538478
-H -1.62085 -1.0755 -1.61217
-H -2.77193 -1.12305 -0.154666
-22
--388.171242 xinge    runpoint 1  runisomer  105
-C 1.8866188 -0.7120796 0.5467207
-H 1.7403459 -1.2647984 1.4899090
-H 2.9410506 -1.1488138 0.2210698
-C 0.7526317 -0.0430534 -1.4197035
-H 0.3152690 -0.0269680 -2.4641819
-C 0.8930516 -1.1193995 -0.5014973
-H 0.8266538 -2.2079810 -0.9203540
-C 1.3169150 1.1186334 -0.7421050
-H 1.2376197 2.1503951 -1.2028784
-C 1.8035914 0.8268356 0.4889763
-H 2.0420700 1.4799993 1.3502115
-C -0.7296141 -0.0238693 1.3400280
-C -0.8231343 -1.1181715 0.5342271
-C -1.8515212 0.8574949 -0.4481693
-H -0.2560315 0.1096665 2.3450874
-H -0.7015964 -2.1445990 0.9385271
-H -2.3813425 1.5578549 -1.0784888
-C -1.3757424 1.1509660 0.7480079
-H -1.2050616 2.0573315 1.0808213
-C -1.8775599 -0.6644759 -0.5504858
-H -1.6676303 -1.0219484 -1.5822798
-H -2.8346235 -1.1758041 -0.1295466
-22
--388.171242 xinge    runpoint 1  runisomer  105
-C 1.8866188 -0.7120796 0.5467207
-H 1.7403459 -1.2647984 1.4899090
-H 2.9410506 -1.1488138 0.2210698
-C 0.7526317 -0.0430534 -1.4197035
-H 0.3152690 -0.0269680 -2.4641819
-C 0.8930516 -1.1193995 -0.5014973
-H 0.8266538 -2.2079810 -0.9203540
-C 1.3169150 1.1186334 -0.7421050
-H 1.2376197 2.1503951 -1.2028784
-C 1.8035914 0.8268356 0.4889763
-H 2.0420700 1.4799993 1.3502115
-C -0.7296141 -0.0238693 1.3400280
-C -0.8231343 -1.1181715 0.5342271
-C -1.8515212 0.8574949 -0.4481693
-H -0.2560315 0.1096665 2.3450874
-H -0.7015964 -2.1445990 0.9385271
-H -2.3813425 1.5578549 -1.0784888
-C -1.3757424 1.1509660 0.7480079
-H -1.2050616 2.0573315 1.0808213
-C -1.8775599 -0.6644759 -0.5504858
-H -1.6676303 -1.0219484 -1.5822798
-H -2.8346235 -1.1758041 -0.1295466
-22
--388.121452810 xinge    runpoint 2  runisomer  105
-C 1.89252 -0.718588 0.540464
-H 1.74717 -1.26596 1.4789
-H 2.913 -1.19515 0.269433
-C 0.760206 -0.0551545 -1.40248
-H 0.273927 -0.0469644 -2.53079
-C 0.871487 -1.1232 -0.512719
-H 0.885259 -2.14853 -0.902824
-C 1.3134 1.122 -0.726786
-H 1.25834 2.18542 -1.20867
-C 1.81168 0.839458 0.489524
-H 2.02007 1.47817 1.2713
-C -0.725264 -0.0105518 1.339
-C -0.818363 -1.11601 0.528992
-C -1.85684 0.859297 -0.455428
-H -0.260258 0.0993277 2.33728
-H -0.710975 -2.14356 0.941109
-H -2.35998 1.58133 -1.09371
-C -1.37561 1.15154 0.763852
-H -1.19958 2.11933 1.07316
-C -1.8699 -0.685241 -0.562288
-H -1.7177 -0.969828 -1.54595
-H -2.88867 -1.21818 -0.114396
-22
--388.111791903     xinge                    runpoint      3     runisomer      105     362.562
-C 1.8993016 -0.7256360 0.5344413
-H 1.7496324 -1.2611473 1.4715457
-H 2.8749915 -1.2295387 0.3154366
-C 0.7675427 -0.0658820 -1.3872367
-H 0.2462625 -0.0676497 -2.5664491
-C 0.8503442 -1.1274847 -0.5244814
-H 0.9421599 -2.0872682 -0.8830417
-C 1.3091264 1.1269240 -0.7137558
-H 1.2785270 2.2014740 -1.2041414
-C 1.8195456 0.8491998 0.4894059
-H 2.0069708 1.4893373 1.2062317
-C -0.7210634 0.0045957 1.3396950
-C -0.8139845 -1.1142460 0.5227921
-C -1.8629914 0.8597085 -0.4626077
-H -0.2666200 0.0836646 2.3234973
-H -0.7237769 -2.1356763 0.9386747
-H -2.3380721 1.6011741 -1.1114849
-C -1.3744195 1.1504473 0.7793648
-H -1.1930815 2.2012580 1.0764820
-C -1.8640050 -0.7062202 -0.5714128
-H -1.7647817 -0.9297719 -1.5279378
-H -2.9240508 -1.2458699 -0.1124327
-22
--388.078409306     xinge                    runpoint      4     runisomer      105     281.683
-C 1.9061190 -0.7327604 0.5288604
-H 1.7453451 -1.2510433 1.4705126
-H 2.8361215 -1.2536603 0.3540052
-C 0.7741435 -0.0744107 -1.3751357
-H 0.2355049 -0.0880168 -2.5657230
-C 0.8302038 -1.1307121 -0.5350076
-H 0.9956727 -2.0490923 -0.8710185
-C 1.3040862 1.1333867 -0.7035319
-H 1.2967343 2.1960510 -1.1885512
-C 1.8268255 0.8543163 0.4871152
-H 2.0089415 1.5305434 1.1764014
-C -0.7171672 0.0208765 1.3415785
-C -0.8099706 -1.1126448 0.5155797
-C -1.8696302 0.8587835 -0.4689951
-H -0.2724686 0.0640213 2.3091728
-H -0.7392666 -2.1223793 0.9323304
-H -2.3152944 1.6153180 -1.1303213
-C -1.3723045 1.1499239 0.7941677
-H -1.1895507 2.2761917 1.0833577
-C -1.8605891 -0.7263656 -0.5757118
-H -1.8048271 -0.9092836 -1.5517931
-H -2.9363540 -1.2575406 -0.1243308
-22
--388.056505414     xinge                    runpoint      5     runisomer      105     226.996
-C 1.9119292 -0.7393670 0.5240368
-H 1.7326754 -1.2360273 1.4771880
-H 2.8076925 -1.2716050 0.3806851
-C 0.7797083 -0.0799635 -1.3669133
-H 0.2426935 -0.1069961 -2.5281638
-C 0.8113094 -1.1319050 -0.5428053
-H 1.0469470 -2.0523733 -0.8742184
-C 1.2982954 1.1409666 -0.6963684
-H 1.3114833 2.1712983 -1.1633208
-C 1.8336553 0.8547200 0.4829893
-H 2.0260378 1.6002745 1.1806825
-C -0.7137221 0.0375402 1.3440248
-C -0.8062432 -1.1108111 0.5072794
-C -1.8764115 0.8566097 -0.4739988
-H -0.2748170 0.0417847 2.3007687
-H -0.7566278 -2.1068907 0.9240147
-H -2.2916149 1.6221728 -1.1488978
-C -1.3695593 1.1514033 0.8076929
-H -1.1909959 2.3277428 1.0901313
-C -1.8598480 -0.7452888 -0.5754849
-H -1.8375872 -0.9076064 -1.6139280
-H -2.9243094 -1.2534015 -0.1491697
-22
--388.061222178     xinge                    runpoint      6     runisomer      105     235.095
-C 1.9157919 -0.7449384 0.5203479
-H 1.7113414 -1.2159832 1.4908406
-H 2.7991654 -1.2880030 0.3928431
-C 0.7840753 -0.0818994 -1.3629614
-H 0.2673158 -0.1233888 -2.4567529
-C 0.7940394 -1.1321043 -0.5472563
-H 1.0943253 -2.0904860 -0.8909653
-C 1.2918114 1.1488223 -0.6921818
-H 1.3215107 2.1346932 -1.1323511
-C 1.8405747 0.8520327 0.4788243
-H 2.0530087 1.6777750 1.1995267
-C -0.7107737 0.0538761 1.3465508
-C -0.8026704 -1.1083121 0.4978150
-C -1.8830098 0.8532492 -0.4771705
-H -0.2716892 0.0181227 2.3028510
-H -0.7750709 -2.0932736 0.9161153
-H -2.2674053 1.6209669 -1.1663651
-C -1.3665524 1.1556095 0.8193420
-H -1.1979647 2.3483628 1.0954739
-C -1.8617567 -0.7629210 -0.5730727
-H -1.8632964 -0.9196595 -1.6881437
-H -2.8893785 -1.2349351 -0.1847363
-22
--388.070301636     xinge                    runpoint      7     runisomer      105     257.011
-C 1.9173001 -0.7493179 0.5181473
-H 1.6827315 -1.1905896 1.5086112
-H 2.8127450 -1.3045593 0.3904531
-C 0.7873016 -0.0798328 -1.3630712
-H 0.3062577 -0.1359032 -2.3600373
-C 0.7790849 -1.1334044 -0.5483720
-H 1.1314832 -2.1413819 -0.9140077
-C 1.2847496 1.1555998 -0.6904561
-H 1.3260693 2.1000712 -1.1024018
-C 1.8480284 0.8479151 0.4760422
-H 2.0845395 1.7426717 1.2157418
-C -0.7081919 0.0692634 1.3490506
-C -0.7990799 -1.1048298 0.4871459
-C -1.8891291 0.8487111 -0.4782096
-H -0.2633583 -0.0058675 2.3153315
-H -0.7939262 -2.0848342 0.9107733
-H -2.2433820 1.6118908 -1.1824694
-C -1.3636476 1.1627922 0.8286100
-H -1.2102416 2.3361571 1.0991986
-C -1.8660112 -0.7790068 -0.5707381
-H -1.8812065 -0.9410478 -1.7508233
-H -2.8374011 -1.2056798 -0.2271765
-22
--388.069155581     xinge                    runpoint      8     runisomer      105     252.67
-C 1.9167196 -0.7527866 0.5176936
-H 1.6496935 -1.1598896 1.5264452
-H 2.8419588 -1.3185956 0.3758514
-C 0.7899319 -0.0737086 -1.3657681
-H 0.3504918 -0.1436803 -2.2588461
-C 0.7670513 -1.1372497 -0.5463183
-H 1.1522707 -2.1863808 -0.9369593
-C 1.2772701 1.1596283 -0.6903561
-H 1.3251458 2.0852770 -1.0817967
-C 1.8561786 0.8433939 0.4751876
-H 2.1171041 1.7828876 1.2203836
-C -0.7056996 0.0831800 1.3517720
-C -0.7952849 -1.1003083 0.4753086
-C -1.8945227 0.8429695 -0.4769506
-H -0.2522865 -0.0287673 2.3335441
-H -0.8126507 -2.0824924 0.9091299
-H -2.2204672 1.5960061 -1.1975200
-C -1.3611591 1.1727500 0.8351217
-H -1.2271103 2.2939454 1.1019020
-C -1.8715769 -0.7929117 -0.5700644
-H -1.8904662 -0.9687219 -1.7889746
-H -2.7824892 -1.1728214 -0.2699277
-22
--388.051170928     xinge                    runpoint      9     runisomer      105     205.991
-C 1.9146811 -0.7557940 0.5191094
-H 1.6158715 -1.1247388 1.5404637
-H 2.8759880 -1.3254009 0.3527484
-C 0.7933817 -0.0636833 -1.3675613
-H 0.3805776 -0.1478235 -2.1947157
-C 0.7582371 -1.1440576 -0.5413280
-H 1.1532971 -2.2149037 -0.9558331
-C 1.2695755 1.1598142 -0.6912055
-H 1.3190564 2.1016946 -1.0756561
-C 1.8649729 0.8390018 0.4762167
-H 2.1485971 1.7928820 1.2101677
-C -0.7030054 0.0952302 1.3550604
-C -0.7911204 -1.0949917 0.4624561
-C -1.8990068 0.8359990 -0.4733506
-H -0.2418220 -0.0487845 2.3510466
-H -0.8307215 -2.0842491 0.9109612
-H -2.1995946 1.5749218 -1.2121711
-C -1.3593407 1.1846457 0.8385920
-H -1.2472649 2.2310174 1.1053503
-C -1.8763608 -0.8036052 -0.5722479
-H -1.8905888 -1.0004014 -1.7973097
-H -2.7501232 -1.1479897 -0.3031495
-22
--388.028511373     xinge                    runpoint      10     runisomer      105     155.109
-C 1.9118064 -0.7586640 0.5223562
-H 1.5849057 -1.0869148 1.5481316
-H 2.9047506 -1.3212204 0.3252134
-C 0.7991910 -0.0500373 -1.3646826
-H 0.3757953 -0.1514967 -2.2102178
-C 0.7526563 -1.1535465 -0.5337301
-H 1.1336921 -2.2222916 -0.9683583
-C 1.2619547 1.1565997 -0.6928915
-H 1.3076660 2.1434745 -1.0816445
-C 1.8742198 0.8349588 0.4787786
-H 2.1778751 1.7713025 1.1851105
-C -0.6999167 0.1051756 1.3591128
-C -0.7864688 -1.0893250 0.4488527
-C -1.9024646 0.8278190 -0.4674905
-H -0.2348520 -0.0641309 2.3625073
-H -0.8475176 -2.0862116 0.9149578
-H -2.1815335 1.5503227 -1.2270324
-C -1.3584110 1.1966592 0.8387060
-H -1.2686301 2.1669154 1.1136154
-C -1.8781790 -0.8101514 -0.5780138
-H -1.8814406 -1.0341810 -1.7751192
-H -2.7656925 -1.1418652 -0.3178603
-22
--388.044404968     xinge                    runpoint      11     runisomer      105     192.126
-C 1.9085597 -0.7614904 0.5272396
-H 1.5597702 -1.0489382 1.5489447
-H 2.9212799 -1.3044947 0.2970051
-C 0.8065297 -0.0336403 -1.3582261
-H 0.3437277 -0.1534714 -2.2898498
-C 0.7500917 -1.1650502 -0.5239074
-H 1.0945266 -2.2079349 -0.9734719
-C 1.2547622 1.1515639 -0.6955940
-H 1.2906445 2.1929711 -1.0928538
-C 1.8836184 0.8312086 0.4823188
-H 2.2048127 1.7204868 1.1479297
-C -0.6963853 0.1129458 1.3638724
-C -0.7812517 -1.0837782 0.4348426
-C -1.9048505 0.8185380 -0.4595993
-H -0.2331124 -0.0734397 2.3651707
-H -0.8623235 -2.0843441 0.9193889
-H -2.1667757 1.5235192 -1.2422193
-C -1.3585319 1.2060251 0.8350251
-H -1.2888302 2.1311769 1.1338593
-C -1.8772021 -0.8126312 -0.5869899
-H -1.8631657 -1.0684958 -1.7254708
-H -2.8259637 -1.1533732 -0.3142042
-22
--388.079245144     xinge                    runpoint      12     runisomer      105     278.271
-C 1.9052373 -0.7641588 0.5334007
-H 1.5423790 -1.0137746 1.5446249
-H 2.9221119 -1.2758223 0.2712354
-C 0.8132546 -0.0158745 -1.3520119
-H 0.3076518 -0.1487236 -2.3857209
-C 0.7501198 -1.1775627 -0.5122483
-H 1.0386866 -2.1752171 -0.9715017
-C 1.2483578 1.1463778 -0.6993434
-H 1.2682067 2.2334365 -1.1030522
-C 1.8926945 0.8272766 0.4860030
-H 2.2310965 1.6480057 1.1049898
-C -0.6924784 0.1185924 1.3690187
-C -0.7754110 -1.0787175 0.4207946
-C -1.9061969 0.8083386 -0.4500875
-H -0.2369620 -0.0760373 2.3592601
-H -0.8744441 -2.0758534 0.9227360
-H -2.1555493 1.4952451 -1.2570495
-C -1.3596801 1.2107084 0.8273381
-H -1.3071528 2.1443750 1.1719063
-C -1.8756504 -0.8118660 -0.5977318
-H -1.8362770 -1.1026419 -1.6566286
-H -2.9026661 -1.1724246 -0.2997758
-22
--388.097044497     xinge                    runpoint      13     runisomer      105     323.988
-C 1.9019683 -0.7664180 0.5403325
-H 1.5334706 -0.9844888 1.5388606
-H 2.9072063 -1.2376244 0.2501570
-C 0.8179775 0.0019288 -1.3484257
-H 0.2819154 -0.1343936 -2.4668059
-C 0.7521102 -1.1896433 -0.4990223
-H 0.9710178 -2.1329780 -0.9651068
-C 1.2430715 1.1423371 -0.7039132
-H 1.2412500 2.2543758 -1.1085090
-C 1.9006671 0.8220193 0.4885570
-H 2.2619390 1.5694243 1.0682008
-C -0.6883579 0.1222484 1.3740027
-C -0.7689131 -1.0743335 0.4070631
-C -1.9066231 0.7974249 -0.4395748
-H -0.2453565 -0.0720528 2.3479145
-H -0.8833357 -2.0598696 0.9241075
-H -2.1479135 1.4658048 -1.2700901
-C -1.3615854 1.2114936 0.8164280
-H -1.3254069 2.1942004 1.2231284
-C -1.8754009 -0.8084131 -0.6081367
-H -1.8016246 -1.1381372 -1.5848369
-H -2.9706836 -1.1904624 -0.2819078
-22
--388.088364789     xinge                    runpoint      14     runisomer      105     303.307
-C 1.8986829 -0.7679502 0.5474675
-H 1.5328099 -0.9638188 1.5364764
-H 2.8800862 -1.1939118 0.2348831
-C 0.8200613 0.0186402 -1.3484074
-H 0.2721065 -0.1100362 -2.5193408
-C 0.7552894 -1.1993697 -0.4842124
-H 0.8978419 -2.0966648 -0.9604150
-C 1.2391856 1.1403321 -0.7089027
-H 1.2111325 2.2512594 -1.1076362
-C 1.9063845 0.8137509 0.4883635
-H 2.3069824 1.5067795 1.0541114
-C -0.6842708 0.1241365 1.3780876
-C -0.7617454 -1.0706147 0.3939763
-C -1.9063258 0.7859877 -0.4288440
-H -0.2560257 -0.0623953 2.3367408
-H -0.8887055 -2.0375812 0.9234278
-H -2.1439074 1.4354449 -1.2795846
-C -1.3639300 1.2106253 0.8038380
-H -1.3453936 2.2516327 1.2751193
-C -1.8773632 -0.8022674 -0.6157157
-H -1.7597517 -1.1799114 -1.5334261
-H -3.0162950 -1.2030108 -0.2654506
-22
--388.066513423     xinge                    runpoint      15     runisomer      105     252.472
-C 1.8950349 -0.7684464 0.5543384
-H 1.5397480 -0.9537297 1.5418944
-H 2.8480628 -1.1500213 0.2249921
-C 0.8192482 0.0333586 -1.3522115
-H 0.2796521 -0.0764344 -2.5379437
-C 0.7589496 -1.2047984 -0.4676171
-H 0.8246496 -2.0836648 -0.9654367
-C 1.2369112 1.1408376 -0.7138495
-H 1.1794368 2.2245480 -1.1004642
-C 1.9089186 0.8015836 0.4844814
-H 2.3737869 1.4730413 1.0723638
-C -0.6805053 0.1245646 1.3804818
-C -0.7538999 -1.0673457 0.3818468
-C -1.9055499 0.7742099 -0.4187460
-H -0.2661490 -0.0484470 2.3323582
-H -0.8905534 -2.0119964 0.9214470
-H -2.1436681 1.4047281 -1.2840751
-C -1.3664553 1.2097388 0.7910619
-H -1.3675818 2.2951245 1.3169402
-C -1.8818213 -0.7933339 -0.6187654
-H -1.7108965 -1.2326097 -1.5186367
-H -3.0334755 -1.2081822 -0.2533555
-22
--388.063697340     xinge                    runpoint      16     runisomer      105     244.054
-C 1.8904038 -0.7676763 0.5607614
-H 1.5539291 -0.9550624 1.5572793
-H 2.8214333 -1.1118933 0.2183967
-C 0.8155002 0.0454850 -1.3597623
-H 0.3040699 -0.0350259 -2.5211340
-C 0.7626374 -1.2051413 -0.4494708
-H 0.7538926 -2.0998097 -0.9828895
-C 1.2363656 1.1437736 -0.7183032
-H 1.1477079 2.1799301 -1.0886024
-C 1.9085532 0.7866419 0.4777349
-H 2.4563926 1.4580702 1.1131856
-C -0.6772834 0.1238616 1.3805920
-C -0.7453689 -1.0641665 0.3709723
-C -1.9045528 0.7622829 -0.4100752
-H -0.2736549 -0.0314588 2.3395369
-H -0.8891551 -1.9873316 0.9195505
-H -2.1475186 1.3747569 -1.2829300
-C -1.3689387 1.2095873 0.7792583
-H -1.3915846 2.3140098 1.3419372
-C -1.8885092 -0.7822935 -0.6176968
-H -1.6579660 -1.2920462 -1.5335239
-H -3.0203888 -1.2053618 -0.2472407
-22
--388.076595550     xinge                    runpoint      17     runisomer      105     274.24
-C 1.8841701 -0.7655856 0.5668826
-H 1.5756041 -0.9674013 1.5813983
-H 2.8099429 -1.0844728 0.2122944
-C 0.8089944 0.0547771 -1.3706425
-H 0.3432803 0.0121315 -2.4707711
-C 0.7659565 -1.2012666 -0.4308492
-H 0.6872089 -2.1335309 -1.0056668
-C 1.2375960 1.1482945 -0.7218099
-H 1.1169833 2.1295944 -1.0756437
-C 1.9064156 0.7708171 0.4698304
-H 2.5397006 1.4434944 1.1577315
-C -0.6746561 0.1223187 1.3782860
-C -0.7361581 -1.0606863 0.3616136
-C -1.9035708 0.7504248 -0.4034657
-H -0.2784342 -0.0120460 2.3582342
-H -0.8849581 -1.9679020 0.9192681
-H -2.1559832 1.3472002 -1.2766202
-C -1.3711921 1.2103773 0.7692646
-H -1.4166794 2.3045857 1.3468219
-C -1.8966440 -0.7705231 -0.6141188
-H -1.6073201 -1.3465344 -1.5584277
-H -2.9781453 -1.1947990 -0.2476504
-22
--388.084960166     xinge                    runpoint      18     runisomer      105     295.614
-C 1.8762151 -0.7624097 0.5729755
-H 1.6052265 -0.9891896 1.6100342
-H 2.8171574 -1.0698003 0.2053023
-C 0.8002422 0.0613584 -1.3838105
-H 0.3923099 0.0621987 -2.3951945
-C 0.7683626 -1.1946376 -0.4131471
-H 0.6279760 -2.1679215 -1.0230645
-C 1.2406346 1.1527759 -0.7238910
-H 1.0871052 2.0919766 -1.0671791
-C 1.9035239 0.7554798 0.4621444
-H 2.6106935 1.4177966 1.1918493
-C -0.6725010 0.1201851 1.3739272
-C -0.7263135 -1.0566283 0.3540055
-C -1.9027850 0.7388880 -0.3993331
-H -0.2822914 0.0096612 2.3832492
-H -0.8783704 -1.9566851 0.9215220
-H -2.1697490 1.3241155 -1.2666275
-C -1.3730744 1.2119860 0.7616114
-H -1.4420540 2.2675461 1.3307860
-C -1.9051341 -0.7592931 -0.6093833
-H -1.5653319 -1.3855653 -1.5780766
-H -2.9116246 -1.1780546 -0.2538372
-22
--388.082793699     xinge                    runpoint      19     runisomer      105     288.976
-C 1.8671665 -0.7586703 0.5792008
-H 1.6426965 -1.0180291 1.6375575
-H 2.8380329 -1.0665909 0.1986880
-C 0.7903209 0.0656060 -1.3969438
-H 0.4404016 0.1119834 -2.3171240
-C 0.7692574 -1.1864063 -0.3975211
-H 0.5802405 -2.1910024 -1.0273067
-C 1.2455029 1.1555081 -0.7242075
-H 1.0569373 2.0842662 -1.0683342
-C 1.9005283 0.7414050 0.4555337
-H 2.6615197 1.3768933 1.2081174
-C -0.6706253 0.1177116 1.3681477
-C -0.7159398 -1.0519342 0.3483908
-C -1.9023034 0.7279681 -0.3978557
-H -0.2876732 0.0334240 2.4069390
-H -0.8695650 -1.9542452 0.9259986
-H -2.1895477 1.3075592 -1.2549719
-C -1.3745084 1.2139365 0.7564444
-H -1.4670110 2.2080281 1.2957262
-C -1.9125124 -0.7493272 -0.6043961
-H -1.5363338 -1.4031398 -1.5849088
-H -2.8323336 -1.1594044 -0.2627121
-22
--388.066413081     xinge                    runpoint      20     runisomer      105     246.052
-C 1.8580856 -0.7550221 0.5855656
-H 1.6868693 -1.0510861 1.6586143
-H 2.8627492 -1.0717632 0.1951029
-C 0.7809642 0.0678361 -1.4059420
-H 0.4695101 0.1604629 -2.2802935
-C 0.7681399 -1.1773040 -0.3847719
-H 0.5473157 -2.1968314 -1.0146318
-C 1.2520228 1.1559593 -0.7229285
-H 1.0268874 2.1087557 -1.0789885
-C 1.8978347 0.7289981 0.4505247
-H 2.6882865 1.3210487 1.2036152
-C -0.6688737 0.1151858 1.3615849
-C -0.7051952 -1.0467527 0.3450394
-C -1.9021704 0.7180157 -0.3990176
-H -0.2964109 0.0585236 2.4224205
-H -0.8584548 -1.9587109 0.9311148
-H -2.2159170 1.2990052 -1.2434193
-C -1.3754511 1.2151531 0.7533748
-H -1.4914480 2.1382625 1.2478175
-C -1.9166517 -0.7406550 -0.6000035
-H -1.5227062 -1.3968980 -1.5764018
-H -2.7618187 -1.1478398 -0.2671791
-22
--388.044631795     xinge                    runpoint      21     runisomer      105     195.561
-C 1.8499911 -0.7520940 0.5919844
-H 1.7355583 -1.0855060 1.6693303
-H 2.8820212 -1.0821231 0.1966200
-C 0.7734422 0.0680906 -1.4075682
-H 0.4669507 0.2101736 -2.3193275
-C 0.7646927 -1.1677885 -0.3753744
-H 0.5313595 -2.1836950 -0.9843136
-C 1.2597135 1.1550284 -0.7207229
-H 1.0006728 2.1512321 -1.0932278
-C 1.8957006 0.7184227 0.4474403
-H 2.6900502 1.2531677 1.1784265
-C -0.6671801 0.1129271 1.3547308
-C -0.6942753 -1.0413424 0.3442145
-C -1.9024047 0.7094424 -0.4026862
-H -0.3091767 0.0837895 2.4254099
-H -0.8448512 -1.9667785 0.9346478
-H -2.2488961 1.2987807 -1.2326950
-C -1.3757945 1.2136382 0.7513229
-H -1.5169415 2.0813014 1.1995068
-C -1.9151450 -0.7327822 -0.5970995
-H -1.5252778 -1.3668950 -1.5530341
-H -2.7269429 -1.1558138 -0.2571059
-22
--388.051111803     xinge                    runpoint      22     runisomer      105     210.141
-C 1.8436023 -0.7504067 0.5982899
-H 1.7858373 -1.1187602 1.6679890
-H 2.8897014 -1.0951331 0.2038417
-C 0.7670987 0.0668199 -1.4038709
-H 0.4423649 0.2586269 -2.4080394
-C 0.7588305 -1.1581102 -0.3694668
-H 0.5332804 -2.1531042 -0.9380632
-C 1.2680012 1.1539991 -0.7183137
-H 0.9832072 2.1938773 -1.1041598
-C 1.8941831 0.7096137 0.4463708
-H 2.6692387 1.1786199 1.1357468
-C -0.6655613 0.1112560 1.3478899
-C -0.6833889 -1.0359575 0.3461169
-C -1.9030441 0.7027011 -0.4087019
-H -0.3254518 0.1078271 2.4148366
-H -0.8286593 -1.9750051 0.9345772
-H -2.2877916 1.3057960 -1.2221381
-C -1.3752980 1.2069318 0.7488406
-H -1.5472835 2.0660601 1.1663235
-C -1.9072532 -0.7256266 -0.5959020
-H -1.5432493 -1.3153941 -1.5180998
-H -2.7369765 -1.1880949 -0.2282326
-22
--388.076875758     xinge                    runpoint      23     runisomer      105     273.093
-C 1.8392836 -0.7503393 0.6042079
-H 1.8343930 -1.1489618 1.6553023
-H 2.8830890 -1.1090324 0.2159039
-C 0.7607665 0.0649012 -1.3986406
-H 0.4112396 0.2983681 -2.5005981
-C 0.7507337 -1.1482207 -0.3668241
-H 0.5524341 -2.1104667 -0.8802842
-C 1.2764170 1.1537524 -0.7162308
-H 0.9781853 2.2240158 -1.1071432
-C 1.8929147 0.7021956 0.4469745
-H 2.6339177 1.1061547 1.0836525
-C -0.6640956 0.1104278 1.3411625
-C -0.6727486 -1.0307933 0.3508129
-C -1.9041737 0.6982159 -0.4169320
-H -0.3436300 0.1292909 2.3929880
-H -0.8100017 -1.9807729 0.9297082
-H -2.3311567 1.3177641 -1.2100404
-C -1.3739184 1.1943993 0.7453538
-H -1.5842955 2.1012136 1.1530600
-C -1.8948379 -0.7200348 -0.5953034
-H -1.5735336 -1.2480081 -1.4794452
-H -2.7731622 -1.2342499 -0.1881322
-22
--388.090637085     xinge                    runpoint      24     runisomer      105     305.85
-C 1.8370635 -0.7520944 0.6093432
-H 1.8778749 -1.1751228 1.6344024
-H 2.8625937 -1.1228021 0.2306940
-C 0.7538476 0.0630407 -1.3940651
-H 0.3823820 0.3242716 -2.5703200
-C 0.7408526 -1.1375635 -0.3668030
-H 0.5861733 -2.0672088 -0.8188828
-C 1.2846328 1.1546425 -0.7147906
-H 0.9874937 2.2350879 -1.1000792
-C 1.8907809 0.6953953 0.4482168
-H 2.6012307 1.0488059 1.0376127
-C -0.6628927 0.1105787 1.3344449
-C -0.6625734 -1.0259666 0.3581742
-C -1.9059247 0.6962718 -0.4272306
-H -0.3611804 0.1471471 2.3654013
-H -0.7892827 -1.9828077 0.9199727
-H -2.3770190 1.3318068 -1.1944805
-C -1.3722124 1.1782893 0.7415386
-H -1.6230610 2.1631979 1.1496351
-C -1.8804537 -0.7166082 -0.5933072
-H -1.6100322 -1.1755686 -1.4525654
-H -2.8117610 -1.2800317 -0.1475732
-22
--388.073884989     xinge                    runpoint      25     runisomer      105     266.579
-C 1.8366621 -0.7556625 0.6132364
-H 1.9132552 -1.1972452 1.6104431
-H 2.8315087 -1.1362084 0.2450052
-C 0.7461678 0.0616954 -1.3910249
-H 0.3596124 0.3342376 -2.6060684
-C 0.7298275 -1.1249707 -0.3684062
-H 0.6301980 -2.0415936 -0.7648428
-C 1.2924465 1.1566028 -0.7141302
-H 1.0114157 2.2254812 -1.0828870
-C 1.8861166 0.6882649 0.4486182
-H 2.5947843 1.0209625 1.0175169
-C -0.6620576 0.1117295 1.3274850
-C -0.6530753 -1.0215416 0.3678274
-C -1.9084137 0.6969739 -0.4393435
-H -0.3750468 0.1608428 2.3400020
-H -0.7671941 -1.9813541 0.9064722
-H -2.4232934 1.3451446 -1.1741709
-C -1.3709741 1.1614306 0.7381066
-H -1.6563098 2.2230791 1.1452206
-C -1.8660347 -0.7150710 -0.5876288
-H -1.6450478 -1.1125248 -1.4596818
-H -2.8381790 -1.3162022 -0.1138701
-22
--388.052633953     xinge                    runpoint      26     runisomer      105     217.741
-C 1.8375332 -0.7607962 0.6154783
-H 1.9381204 -1.2161192 1.5895804
-H 2.7958439 -1.1499351 0.2546938
-C 0.7377377 0.0611700 -1.3898067
-H 0.3444866 0.3277900 -2.6040398
-C 0.7182337 -1.1093812 -0.3707461
-H 0.6809036 -2.0502429 -0.7271531
-C 1.2997651 1.1591848 -0.7142384
-H 1.0487521 2.1982468 -1.0572814
-C 1.8784219 0.6805380 0.4477153
-H 2.6243264 1.0280159 1.0308373
-C -0.6616349 0.1138193 1.3200839
-C -0.6444334 -1.0175439 0.3791708
-C -1.9116787 0.7002640 -0.4528417
-H -0.3824870 0.1702938 2.3245881
-H -0.7446547 -1.9780783 0.8913142
-H -2.4682365 1.3556505 -1.1489544
-C -1.3708542 1.1458096 0.7352449
-H -1.6789559 2.2628388 1.1346257
-C -1.8525357 -0.7151922 -0.5771503
-H -1.6752243 -1.0667029 -1.5125274
-H -2.8457326 -1.3383055 -0.0907562
-22
--388.060914661     xinge                    runpoint      27     runisomer      105     235.121
-C 1.8389644 -0.7670397 0.6158469
-H 1.9508036 -1.2327437 1.5772366
-H 2.7635297 -1.1655744 0.2551732
-C 0.7286487 0.0616964 -1.3904276
-H 0.3374633 0.3052980 -2.5640631
-C 0.7064369 -1.0913209 -0.3736649
-H 0.7366432 -2.0908838 -0.7060273
-C 1.3066179 1.1614962 -0.7149457
-H 1.0967478 2.1621412 -1.0269789
-C 1.8694299 0.6730171 0.4468287
-H 2.6728623 1.0614773 1.0637128
-C -0.6615307 0.1167460 1.3123969
-C -0.6367649 -1.0139854 0.3914767
-C -1.9156340 0.7059281 -0.4671360
-H -0.3821650 0.1756563 2.3229793
-H -0.7226715 -1.9756076 0.8772151
-H -2.5108384 1.3621983 -1.1199045
-C -1.3723203 1.1326473 0.7327646
-H -1.6884125 2.2741384 1.1167101
-C -1.8401077 -0.7174861 -0.5633398
-H -1.7034920 -1.0336190 -1.5943955
-H -2.8320718 -1.3445388 -0.0796871
-22
--388.079025554     xinge                    runpoint      28     runisomer      105     279.362
-C 1.8402912 -0.7738849 0.6143789
-H 1.9503862 -1.2475481 1.5761234
-H 2.7420281 -1.1849429 0.2426330
-C 0.7190680 0.0634312 -1.3926386
-H 0.3378632 0.2679914 -2.4895859
-C 0.6948483 -1.0728327 -0.3775254
-H 0.7947653 -2.1430790 -0.6955150
-C 1.3131754 1.1621262 -0.7158787
-H 1.1513493 2.1325332 -0.9977637
-C 1.8613360 0.6667448 0.4475719
-H 2.7171538 1.1086588 1.0980680
-C -0.6614926 0.1204093 1.3050815
-C -0.6301280 -1.0109061 0.4040124
-C -1.9200595 0.7135624 -0.4815528
-H -0.3747252 0.1771047 2.3327645
-H -0.7021306 -1.9766110 0.8668380
-H -2.5510304 1.3647725 -1.0891101
-C -1.3756990 1.1226921 0.7303080
-H -1.6838013 2.2545416 1.0924074
-C -1.8288249 -0.7224286 -0.5487680
-H -1.7324004 -1.0067206 -1.6768280
-H -2.7972931 -1.3346474 -0.0807678
-22
--388.086511219     xinge                    runpoint      29     runisomer      105     300.26
-C 1.8411920 -0.7809858 0.6112981
-H 1.9367042 -1.2599278 1.5851136
-H 2.7346922 -1.2086109 0.2158329
-C 0.7093465 0.0663800 -1.3956026
-H 0.3425227 0.2186783 -2.3914158
-C 0.6840363 -1.0559157 -0.3825971
-H 0.8505015 -2.1862294 -0.6905550
-C 1.3196294 1.1595124 -0.7165800
-H 1.2088031 2.1271822 -0.9758178
-C 1.8555264 0.6624185 0.4508765
-H 2.7424814 1.1596889 1.1227268
-C -0.6611841 0.1247201 1.2990928
-C -0.6245334 -1.0084373 0.4161386
-C -1.9246344 0.7225752 -0.4954181
-H -0.3622805 0.1748887 2.3470624
-H -0.6836282 -1.9826009 0.8620721
-H -2.5896198 1.3642823 -1.0592094
-C -1.3811638 1.1163036 0.7274609
-H -1.6656035 2.2060537 1.0639568
-C -1.8188785 -0.7299115 -0.5353881
-H -1.7614882 -0.9835860 -1.7395882
-H -2.7439394 -1.3100027 -0.0929437
-22
--388.086402600     xinge                    runpoint      30     runisomer      105     299.102
-C 1.8418210 -0.7882740 0.6068612
-H 1.9104700 -1.2685136 1.5998110
-H 2.7388541 -1.2348084 0.1772096
-C 0.7003021 0.0702828 -1.3971854
-H 0.3424707 0.1627042 -2.2960216
-C 0.6745807 -1.0418029 -0.3888843
-H 0.8987621 -2.2080367 -0.6888743
-C 1.3259996 1.1530667 -0.7168696
-H 1.2678874 2.1531753 -0.9638612
-C 1.8526275 0.6603610 0.4570760
-H 2.7421723 1.2080182 1.1326791
-C -0.6603070 0.1296044 1.2952986
-C -0.6199630 -1.0068294 0.4273762
-C -1.9290067 0.7322718 -0.5081273
-H -0.3473560 0.1695350 2.3583767
-H -0.6674409 -1.9930814 0.8636024
-H -2.6278189 1.3620144 -1.0327458
-C -1.3886556 1.1132806 0.7237854
-H -1.6360189 2.1365032 1.0351518
-C -1.8102530 -0.7392781 -0.5244212
-H -1.7887838 -0.9646592 -1.7727716
-H -2.6788222 -1.2747567 -0.1132381
-22
--388.075951181     xinge                    runpoint      31     runisomer      105     271.208
-C 1.8426143 -0.7958476 0.6012634
-H 1.8733694 -1.2719360 1.6143433
-H 2.7478809 -1.2600587 0.1321123
-C 0.6934354 0.0747402 -1.3936895
-H 0.3203783 0.1062915 -2.2488209
-C 0.6669668 -1.0310954 -0.3961870
-H 0.9353087 -2.2032778 -0.6900412
-C 1.3321914 1.1438758 -0.7170029
-H 1.3290361 2.1988706 -0.9596340
-C 1.8527981 0.6606282 0.4661429
-H 2.7143804 1.2493766 1.1265119
-C -0.6586912 0.1349940 1.2942106
-C -0.6163856 -1.0064091 0.4374128
-C -1.9329071 0.7419841 -0.5192109
-H -0.3320733 0.1619381 2.3614155
-H -0.6536316 -2.0056468 0.8709808
-H -2.6664223 1.3589015 -1.0115017
-C -1.3977748 1.1124625 0.7187557
-H -1.5998105 2.0637091 1.0123904
-C -1.8022856 -0.7493650 -0.5168159
-H -1.8120320 -0.9513918 -1.7729353
-H -2.6163820 -1.2377661 -0.1351091
-22
--388.060438818     xinge                    runpoint      32     runisomer      105     235.603
-C 1.8439780 -0.8037711 0.5946454
-H 1.8279787 -1.2695294 1.6232602
-H 2.7549106 -1.2808268 0.0868270
-C 0.6896896 0.0797225 -1.3832685
-H 0.2651979 0.0505281 -2.2746750
-C 0.6615549 -1.0240233 -0.4041492
-H 0.9570170 -2.1712622 -0.6946158
-C 1.3382463 1.1338131 -0.7173354
-H 1.3914743 2.2444066 -0.9592353
-C 1.8558582 0.6630906 0.4777900
-H 2.6605704 1.2812678 1.1053021
-C -0.6563126 0.1408068 1.2958924
-C -0.6137633 -1.0074731 0.4460880
-C -1.9362328 0.7511889 -0.5283772
-H -0.3177751 0.1532953 2.3541926
-H -0.6421825 -2.0169943 0.8830522
-H -2.7050218 1.3549615 -0.9961168
-C -1.4077901 1.1114938 0.7116982
-H -1.5641556 2.0181141 1.0054022
-C -1.7935123 -0.7586016 -0.5135334
-H -1.8290634 -0.9454266 -1.7403543
-H -2.5797937 -1.2128212 -0.1477315
-22
--388.065874423     xinge                    runpoint      33     runisomer      105     248.772
-C 1.8461220 -0.8119452 0.5871300
-H 1.7774810 -1.2616819 1.6227847
-H 2.7551724 -1.2946716 0.0469339
-C 0.6877403 0.0852422 -1.3692285
-H 0.1922893 -0.0047237 -2.3392778
-C 0.6585591 -1.0205452 -0.4122948
-H 0.9620076 -2.1149041 -0.7038456
-C 1.3444173 1.1245026 -0.7179997
-H 1.4527972 2.2739923 -0.9600145
-C 1.8612664 0.6674120 0.4914222
-H 2.5858980 1.3035930 1.0730345
-C -0.6532672 0.1468968 1.2999811
-C -0.6120475 -1.0101815 0.4533514
-C -1.9390794 0.7595538 -0.5355288
-H -0.3048700 0.1449772 2.3382036
-H -0.6330758 -2.0241522 0.8984177
-H -2.7417994 1.3493026 -0.9862046
-C -1.4180501 1.1082089 0.7021556
-H -1.5341809 2.0268657 1.0226892
-C -1.7827299 -0.7657419 -0.5150936
-H -1.8378194 -0.9484217 -1.6786323
-H -2.5882153 -1.2105439 -0.1416846
-22
--388.088649554     xinge                    runpoint      34     runisomer      105     304.014
-C 1.8490476 -0.8200920 0.5788306
-H 1.7252433 -1.2498629 1.6113745
-H 2.7465569 -1.3006009 0.0165162
-C 0.6857405 0.0908809 -1.3555141
-H 0.1229754 -0.0551722 -2.4013123
-C 0.6579839 -1.0202014 -0.4201058
-H 0.9501923 -2.0418514 -0.7198547
-C 1.3510569 1.1170079 -0.7188941
-H 1.5100693 2.2790240 -0.9609376
-C 1.8679716 0.6728694 0.5059916
-H 2.5009030 1.3208700 1.0381871
-C -0.6497328 0.1530305 1.3057519
-C -0.6111776 -1.0145022 0.4592299
-C -1.9416875 0.7668739 -0.5407740
-H -0.2927616 0.1383732 2.3181790
-H -0.6263078 -2.0253655 0.9157959
-H -2.7740518 1.3406606 -0.9808411
-C -1.4283915 1.1033990 0.6907948
-H -1.5086006 2.0817704 1.0608703
-C -1.7708203 -0.7708431 -0.5205533
-H -1.8364932 -0.9623171 -1.5969176
-H -2.6351283 -1.2265577 -0.1189278
-22
--388.100054152     xinge                    runpoint      35     runisomer      105     329.939
-C 1.8525901 -0.8278024 0.5698457
-H 1.6744030 -1.2364318 1.5898179
-H 2.7294937 -1.2990399 -0.0021208
-C 0.6826240 0.0961743 -1.3442529
-H 0.0696511 -0.0961170 -2.4400131
-C 0.6595362 -1.0218108 -0.4269993
-H 0.9243456 -1.9673516 -0.7465178
-C 1.3585022 1.1118681 -0.7197987
-H 1.5606507 2.2568453 -0.9620782
-C 1.8743619 0.6781161 0.5199172
-H 2.4222156 1.3451094 1.0148908
-C -0.6459730 0.1589584 1.3122179
-C -0.6110871 -1.0202001 0.4637973
-C -1.9443573 0.7729706 -0.5443961
-H -0.2799879 0.1346997 2.3011225
-H -0.6218849 -2.0204698 0.9342513
-H -2.7991269 1.3280849 -0.9791080
-C -1.4387049 1.0998228 0.6792099
-H -1.4849235 2.1506143 1.1068236
-C -1.7599854 -0.7746193 -0.5273603
-H -1.8243645 -0.9903568 -1.5146347
-H -2.6963793 -1.2476647 -0.0895784
-22
--388.078378291     xinge                    runpoint      36     runisomer      105     278.283
-C 1.8564250 -0.8346133 0.5602633
-H 1.6275665 -1.2243126 1.5609945
-H 2.7068690 -1.2917748 -0.0086427
-C 0.6779519 0.1008243 -1.3362988
-H 0.0377304 -0.1243983 -2.4480923
-C 0.6626147 -1.0233648 -0.4322225
-H 0.8904779 -1.9151857 -0.7905462
-C 1.3669832 1.1091383 -0.7204924
-H 1.6026702 2.2097110 -0.9643136
-C 1.8788641 0.6815176 0.5315446
-H 2.3657092 1.3920337 1.0180850
-C -0.6422959 0.1644962 1.3183553
-C -0.6117223 -1.0268741 0.4671476
-C -1.9473413 0.7776201 -0.5467919
-H -0.2649016 0.1348651 2.2939273
-H -0.6198175 -2.0108589 0.9533135
-H -2.8152799 1.3113900 -0.9804929
-C -1.4486157 1.0995266 0.6689431
-H -1.4632189 2.2082084 1.1487103
-C -1.7518566 -0.7772496 -0.5319980
-H -1.8026186 -1.0385629 -1.4631078
-H -2.7517780 -1.2638857 -0.0625322
-22
--388.052414494     xinge                    runpoint      37     runisomer      105     217.666
-C 1.8600505 -0.8400862 0.5502011
-H 1.5866571 -1.2165434 1.5292214
-H 2.6841124 -1.2819280 -0.0049024
-C 0.6716372 0.1047294 -1.3318731
-H 0.0292219 -0.1380678 -2.4242010
-C 0.6666463 -1.0230580 -0.4350671
-H 0.8540863 -1.9056623 -0.8587118
-C 1.3765447 1.1083237 -0.7207946
-H 1.6355853 2.1452225 -0.9694274
-C 1.8811463 0.6826646 0.5403005
-H 2.3328038 1.4635400 1.0506324
-C -0.6389452 0.1695435 1.3234352
-C -0.6130327 -1.0340040 0.4694112
-C -1.9507679 0.7805334 -0.5483816
-H -0.2469311 0.1394895 2.2999053
-H -0.6201092 -1.9990895 0.9729496
-H -2.8222197 1.2912985 -0.9850826
-C -1.4576244 1.1033769 0.6611239
-H -1.4449341 2.2420811 1.1792895
-C -1.7472227 -0.7784586 -0.5318965
-H -1.7730191 -1.1128772 -1.4656035
-H -2.7901990 -1.2704696 -0.0430367
-22
--388.059543352     xinge                    runpoint      38     runisomer      105     231.536
-C 1.8628103 -0.8438462 0.5398868
-H 1.5529417 -1.2157342 1.4991448
-H 2.6688244 -1.2737001 0.0052010
-C 0.6638240 0.1079683 -1.3308283
-H 0.0441766 -0.1359685 -2.3700944
-C 0.6715158 -1.0211821 -0.4356907
-H 0.8149653 -1.9338354 -0.9479931
-C 1.3869675 1.1082576 -0.7205232
-H 1.6611120 2.0777543 -0.9805805
-C 1.8819890 0.6828907 0.5468705
-H 2.3122759 1.5417414 1.1012851
-C -0.6360025 0.1740563 1.3272392
-C -0.6149507 -1.0410238 0.4707727
-C -1.9545891 0.7814086 -0.5494940
-H -0.2274892 0.1489861 2.3167355
-H -0.6227308 -1.9881510 0.9933443
-H -2.8212665 1.2693471 -0.9935940
-C -1.4652548 1.1115126 0.6564856
-H -1.4316919 2.2476903 1.1947282
-C -1.7464710 -0.7786699 -0.5279303
-H -1.7362423 -1.2082433 -1.5073656
-H -2.8065153 -1.2657920 -0.0337019
-22
--388.077733131     xinge                    runpoint      39     runisomer      105     275.052
-C 1.8640546 -0.8456436 0.5296728
-H 1.5273031 -1.2235344 1.4744041
-H 2.6687532 -1.2712860 0.0170456
-C 0.6549239 0.1107612 -1.3326021
-H 0.0800521 -0.1179312 -2.2914472
-C 0.6772403 -1.0196142 -0.4352586
-H 0.7709462 -1.9756753 -1.0440195
-C 1.3977416 1.1071990 -0.7194177
-H 1.6837307 2.0275085 -1.0025388
-C 1.8821301 0.6837888 0.5521616
-H 2.2939461 1.6063034 1.1567358
-C -0.6334154 0.1780333 1.3299560
-C -0.6173799 -1.0474266 0.4714574
-C -1.9585799 0.7799995 -0.5502800
-H -0.2095277 0.1634732 2.3379250
-H -0.6276137 -1.9805005 1.0145146
-H -2.8150508 1.2476103 -1.0072320
-C -1.4711392 1.1236600 0.6553909
-H -1.4248855 2.2249855 1.1933944
-C -1.7496129 -0.7791025 -0.5226581
-H -1.6941512 -1.3093659 -1.5554714
-H -2.7989844 -1.2498505 -0.0356063
-22
--388.082056723     xinge                    runpoint      40     runisomer      105     288.032
-C 1.8634635 -0.8454998 0.5198995
-H 1.5105941 -1.2402517 1.4566293
-H 2.6878265 -1.2767497 0.0279605
-C 0.6458366 0.1134780 -1.3358163
-H 0.1287027 -0.0860495 -2.2027961
-C 0.6835396 -1.0198787 -0.4350464
-H 0.7227521 -2.0108231 -1.1317349
-C 1.4082968 1.1037019 -0.7172914
-H 1.7082582 2.0108302 -1.0395834
-C 1.8819092 0.6863192 0.5567806
-H 2.2728665 1.6445498 1.2078020
-C -0.6310958 0.1815268 1.3319028
-C -0.6202082 -1.0528610 0.4716929
-C -1.9624007 0.7761687 -0.5507006
-H -0.1961732 0.1826209 2.3562000
-H -0.6346297 -1.9772339 1.0359141
-H -2.8066465 1.2282347 -1.0273002
-C -1.4750510 1.1391691 0.6577952
-H -1.4255428 2.1778825 1.1757604
-C -1.7562730 -0.7808241 -0.5178174
-H -1.6502191 -1.4021563 -1.5878747
-H -2.7686048 -1.2239145 -0.0486903
-22
--388.076591272     xinge                    runpoint      41     runisomer      105     272.505
-C 1.8612882 -0.8438065 0.5107579
-H 1.5037704 -1.2647722 1.4452711
-H 2.7230896 -1.2884342 0.0389405
-C 0.6383712 0.1167547 -1.3375294
-H 0.1710796 -0.0468491 -2.1365890
-C 0.6899071 -1.0226333 -0.4359725
-H 0.6732627 -2.0288636 -1.2010938
-C 1.4184431 1.0978798 -0.7144326
-H 1.7347214 2.0259867 -1.0905621
-C 1.8814248 0.6908355 0.5610865
-H 2.2475368 1.6507601 1.2491165
-C -0.6290143 0.1846415 1.3333122
-C -0.6233303 -1.0571565 0.4717153
-C -1.9657106 0.7699430 -0.5505807
-H -0.1896066 0.2056255 2.3661087
-H -0.6435619 -1.9778080 1.0562690
-H -2.7982614 1.2127930 -1.0545303
-C -1.4769315 1.1568028 0.6631368
-H -1.4341068 2.1166372 1.1457040
-C -1.7656909 -0.7843513 -0.5141933
-H -1.6080745 -1.4776551 -1.5953350
-H -2.7203409 -1.1910357 -0.0711998
-22
--388.060162737     xinge                    runpoint      42     runisomer      105     231.86
-C 1.8582415 -0.8412175 0.5023471
-H 1.5076608 -1.2947909 1.4382026
-H 2.7661634 -1.3018487 0.0531825
-C 0.6349355 0.1213137 -1.3336855
-H 0.1806284 -0.0092410 -2.1385001
-C 0.6957609 -1.0279817 -0.4386472
-H 0.6258364 -2.0260782 -1.2465752
-C 1.4284200 1.0912203 -0.7116684
-H 1.7581883 2.0558795 -1.1478591
-C 1.8806747 0.6972739 0.5653091
-H 2.2182237 1.6237826 1.2779188
-C -0.6272237 0.1875325 1.3342531
-C -0.6266686 -1.0602774 0.4717679
-C -1.9682900 0.7615437 -0.5497144
-H -0.1906155 0.2313332 2.3650886
-H -0.6540747 -1.9804819 1.0738030
-H -2.7901031 1.2017282 -1.0883714
-C -1.4768890 1.1743042 0.6701580
-H -1.4501614 2.0627877 1.1131470
-C -1.7765175 -0.7896380 -0.5122458
-H -1.5708746 -1.5308292 -1.5756090
-H -2.6661620 -1.1572562 -0.0981753
-22
--388.050399441     xinge                    runpoint      43     runisomer      105     208.016
-C 1.8551580 -0.8384125 0.4948147
-H 1.5225578 -1.3272872 1.4327032
-H 2.8075778 -1.3120319 0.0733284
-C 0.6357910 0.1270203 -1.3238351
-H 0.1554011 0.0269226 -2.2128889
-C 0.7005498 -1.0357939 -0.4434377
-H 0.5836529 -2.0023101 -1.2655437
-C 1.4385518 1.0853570 -0.7098671
-H 1.7735566 2.0829966 -1.2023278
-C 1.8795895 0.7052184 0.5695575
-H 2.1863880 1.5662204 1.2938474
-C -0.6258632 0.1903998 1.3346288
-C -0.6301850 -1.0622378 0.4720970
-C -1.9700947 0.7513621 -0.5479755
-H -0.1985591 0.2584338 2.3536687
-H -0.6657092 -1.9831376 1.0867241
-H -2.7802756 1.1942811 -1.1267052
-C -1.4751264 1.1883680 0.6769739
-H -1.4728081 2.0495023 1.0942079
-C -1.7865698 -0.7961104 -0.5125688
-H -1.5413456 -1.5590118 -1.5298576
-H -2.6280289 -1.1325781 -0.1198413
-22
--388.059409571     xinge                    runpoint      44     runisomer      105     230.504
-C 1.8527301 -0.8359360 0.4883764
-H 1.5478568 -1.3590959 1.4263873
-H 2.8399652 -1.3151798 0.1000831
-C 0.6387856 0.1332005 -1.3119434
-H 0.1209691 0.0674585 -2.3135027
-C 0.7038147 -1.0458065 -0.4504864
-H 0.5495433 -1.9597495 -1.2575488
-C 1.4490567 1.0814653 -0.7096051
-H 1.7780285 2.0963976 -1.2470023
-C 1.8779914 0.7138286 0.5736775
-H 2.1549207 1.4854651 1.3002089
-C -0.6251296 0.1934501 1.3341872
-C -0.6338727 -1.0630432 0.4729371
-C -1.9712200 0.7398573 -0.5453896
-H -0.2115114 0.2857034 2.3353283
-H -0.6779081 -1.9840466 1.0937223
-H -2.7657706 1.1889563 -1.1662712
-C -1.4717964 1.1967838 0.6822468
-H -1.5020320 2.0969768 1.0985951
-C -1.7934306 -0.8029930 -0.5157610
-H -1.5217127 -1.5612464 -1.4615468
-H -2.6309335 -1.1276260 -0.1245655
-22
--388.079302754     xinge                    runpoint      45     runisomer      105     280.518
-C 1.8514150 -0.8341442 0.4832287
-H 1.5819112 -1.3874424 1.4178465
-H 2.8591009 -1.3091117 0.1322599
-C 0.6422493 0.1395473 -1.3013079
-H 0.0966988 0.1135088 -2.4024937
-C 0.7052464 -1.0575256 -0.4596558
-H 0.5256991 -1.9034947 -1.2249800
-C 1.4600165 1.0802267 -0.7111452
-H 1.7709429 2.0912351 -1.2776778
-C 1.8755125 0.7216900 0.5769518
-H 2.1288315 1.3957289 1.3067831
-C -0.6252458 0.1968380 1.3325607
-C -0.6377418 -1.0626489 0.4744978
-C -1.9718003 0.7274526 -0.5421134
-H -0.2265822 0.3122179 2.3158871
-H -0.6900710 -1.9823481 1.0943085
-H -2.7438069 1.1841878 -1.2035519
-C -1.4671012 1.2008875 0.6863438
-H -1.5373683 2.1843333 1.1166183
-C -1.7965341 -0.8100691 -0.5214404
-H -1.5132276 -1.5389384 -1.3772485
-H -2.6788627 -1.1439648 -0.1099909
-22
--388.093903525     xinge                    runpoint      46     runisomer      105     315.486
-C 1.8514036 -0.8332155 0.4794717
-H 1.6221145 -1.4103107 1.4069787
-H 2.8639715 -1.2932115 0.1672329
-C 0.6454535 0.1460018 -1.2934927
-H 0.0905855 0.1630074 -2.4622164
-C 0.7047733 -1.0699721 -0.4703277
-H 0.5128159 -1.8440312 -1.1754749
-C 1.4713935 1.0819188 -0.7144888
-H 1.7531804 2.0671743 -1.2925469
-C 1.8716146 0.7269477 0.5779730
-H 2.1150553 1.3167491 1.3310578
-C -0.6264000 0.2006541 1.3293996
-C -0.6418021 -1.0609625 0.4769365
-C -1.9719205 0.7144897 -0.5383382
-H -0.2406244 0.3373975 2.3018685
-H -0.7016137 -1.9782295 1.0889721
-H -2.7127950 1.1788535 -1.2356455
-C -1.4614705 1.2033407 0.6901355
-H -1.5757770 2.2759831 1.1331743
-C -1.7977184 -0.8175315 -0.5277596
-H -1.5149541 -1.4985921 -1.2895704
-H -2.7494871 -1.1727894 -0.0858196
-22
--388.083896942     xinge                    runpoint      47     runisomer      105     290.639
-C 1.8525973 -0.8331700 0.4770669
-H 1.6651506 -1.4266364 1.3950522
-H 2.8567757 -1.2683387 0.2013113
-C 0.6481636 0.1525461 -1.2890957
-H 0.1047974 0.2132008 -2.4860793
-C 0.7026957 -1.0813241 -0.4810658
-H 0.5083135 -1.8011303 -1.1257319
-C 1.4830168 1.0864042 -0.7194011
-H 1.7269510 2.0280884 -1.2922445
-C 1.8659359 0.7283630 0.5755888
-H 2.1184838 1.2618015 1.3874147
-C -0.6286633 0.2049563 1.3245911
-C -0.6460625 -1.0578674 0.4803146
-C -1.9715727 0.7012106 -0.5342023
-H -0.2513589 0.3607013 2.2977452
-H -0.7120270 -1.9728592 1.0791474
-H -2.6727462 1.1725458 -1.2608546
-C -1.4554262 1.2058658 0.6939690
-H -1.6132944 2.3482022 1.1395604
-C -1.7993745 -0.8247151 -0.5319294
-H -1.5214530 -1.4568602 -1.2214885
-H -2.8182736 -1.2047081 -0.0629166
-22
--388.057104715     xinge                    runpoint      48     runisomer      105     224.981
-C 1.8545910 -0.8338639 0.4758682
-H 1.7073736 -1.4363079 1.3844856
-H 2.8430308 -1.2367874 0.2300362
-C 0.6503622 0.1591260 -1.2882945
-H 0.1389258 0.2614226 -2.4724038
-C 0.6996833 -1.0890410 -0.4897520
-H 0.5058538 -1.8022490 -1.0998918
-C 1.4945443 1.0930004 -0.7253771
-H 1.6959078 1.9832508 -1.2807296
-C 1.8587793 0.7263180 0.5705603
-H 2.1365172 1.2260676 1.4680789
-C -0.6319196 0.2098125 1.3184460
-C -0.6505257 -1.0532730 0.4845514
-C -1.9706448 0.6877797 -0.5297442
-H -0.2583006 0.3811679 2.3035830
-H -0.7209044 -1.9680467 1.0669468
-H -2.6252593 1.1656790 -1.2789976
-C -1.4494516 1.2092153 0.6977331
-H -1.6465266 2.3895430 1.1326682
-C -1.8034729 -0.8298036 -0.5308335
-H -1.5224517 -1.4398088 -1.2039118
-H -2.8703399 -1.2341342 -0.0478781
-22
--388.044703491     xinge                    runpoint      49     runisomer      105     196.651
-C 1.8567266 -0.8349888 0.4757029
-H 1.7453359 -1.4399977 1.3782401
-H 2.8311518 -1.2020309 0.2486364
-C 0.6521801 0.1656696 -1.2910224
-H 0.1908880 0.3052251 -2.4226315
-C 0.6961929 -1.0918038 -0.4953525
-H 0.5017252 -1.8598722 -1.1087978
-C 1.5054749 1.1003397 -0.7315491
-H 1.6650044 1.9487440 -1.2663976
-C 1.8508809 0.7219269 0.5650058
-H 2.1617089 1.1971828 1.5496044
-C -0.6358884 0.2153178 1.3116722
-C -0.6551794 -1.0471821 0.4894253
-C -1.9689534 0.6743421 -0.5248907
-H -0.2626366 0.3973246 2.3152039
-H -0.7279276 -1.9656200 1.0546931
-H -2.5731925 1.1594260 -1.2914526
-C -1.4439698 1.2136247 0.7011107
-H -1.6728798 2.3956013 1.1122644
-C -1.8108272 -0.8320812 -0.5232353
-H -1.5134420 -1.4580184 -1.2487628
-H -2.8986915 -1.2582863 -0.0436495
-22
--388.065461940     xinge                    runpoint      50     runisomer      105     244.095
-C 1.8582763 -0.8361579 0.4764269
-H 1.7763542 -1.4387486 1.3788334
-H 2.8301443 -1.1677657 0.2529286
-C 0.6539501 0.1721083 -1.2968306
-H 0.2562646 0.3426041 -2.3430171
-C 0.6919901 -1.0911340 -0.4991213
-H 0.5003155 -1.9528719 -1.1359776
-C 1.5153053 1.1066625 -0.7368056
-H 1.6389714 1.9440140 -1.2601872
-C 1.8428953 0.7159946 0.5607353
-H 2.1875528 1.1673734 1.6121355
-C -0.6402143 0.2215624 1.3051370
-C -0.6599965 -1.0397471 0.4946322
-C -1.9662987 0.6610803 -0.5194855
-H -0.2662329 0.4075947 2.3266900
-H -0.7328074 -1.9666032 1.0443412
-H -2.5200247 1.1554381 -1.3007849
-C -1.4393295 1.2190567 0.7037119
-H -1.6904682 2.3662026 1.0796547
-C -1.8207279 -0.8333876 -0.5111165
-H -1.5036181 -1.4911936 -1.3316443
-H -2.9008897 -1.2757332 -0.0509074
-22
--388.085311795     xinge                    runpoint      51     runisomer      105     294.585
-C 1.8587984 -0.8371132 0.4778906
-H 1.7989149 -1.4334364 1.3873072
-H 2.8449140 -1.1363042 0.2406618
-C 0.6563616 0.1782791 -1.3043797
-H 0.3262278 0.3731675 -2.2506796
-C 0.6867563 -1.0893431 -0.5026804
-H 0.5068078 -2.0508347 -1.1604349
-C 1.5237849 1.1109804 -0.7404862
-H 1.6195897 1.9783818 -1.2671302
-C 1.8352410 0.7089435 0.5587666
-H 2.2100467 1.1341114 1.6448514
-C -0.6445684 0.2285933 1.2996150
-C -0.6649337 -1.0313140 0.4998468
-C -1.9625401 0.6482286 -0.5133796
-H -0.2706660 0.4108141 2.3330059
-H -0.7352175 -1.9705949 1.0370448
-H -2.4689382 1.1552459 -1.3097985
-C -1.4357801 1.2251747 0.7050969
-H -1.6983358 2.3055279 1.0375541
-C -1.8321564 -0.8357382 -0.4971016
-H -1.5030665 -1.5166491 -1.4217144
-H -2.8774564 -1.2859062 -0.0688688
-22
--388.087500472     xinge                    runpoint      52     runisomer      105     299.462
-C 1.8584339 -0.8378530 0.4798844
-H 1.8127557 -1.4244245 1.4026788
-H 2.8725253 -1.1077807 0.2125530
-C 0.6606373 0.1836631 -1.3106392
-H 0.3853009 0.4012465 -2.1829163
-C 0.6804713 -1.0879102 -0.5068589
-H 0.5227291 -2.1333424 -1.1706623
-C 1.5309542 1.1139597 -0.7428819
-H 1.6055253 2.0410726 -1.2804646
-C 1.8281576 0.7010015 0.5595261
-H 2.2270719 1.0977236 1.6436798
-C -0.6486931 0.2363877 1.2956383
-C -0.6699244 -1.0223877 0.5047901
-C -1.9576595 0.6360841 -0.5065470
-H -0.2767337 0.4065430 2.3314519
-H -0.7348128 -1.9757535 1.0331037
-H -2.4219529 1.1594728 -1.3202277
-C -1.4333758 1.2310619 0.7047219
-H -1.6974342 2.2253162 0.9908718
-C -1.8443219 -0.8400671 -0.4829702
-H -1.5159558 -1.5232736 -1.4995144
-H -2.8322611 -1.2894937 -0.0953130
-22
--388.070457316     xinge                    runpoint      53     runisomer      105     258.913
-C 1.8577735 -0.8385448 0.4821230
-H 1.8186399 -1.4116585 1.4222302
-H 2.9038218 -1.0812018 0.1721126
-C 0.6680350 0.1873561 -1.3118059
-H 0.4171923 0.4363752 -2.1865870
-C 0.6733274 -1.0875406 -0.5118670
-H 0.5471110 -2.1896394 -1.1625690
-C 1.5369235 1.1170490 -0.7446243
-H 1.5950187 2.1116910 -1.2889118
-C 1.8217518 0.6923132 0.5630014
-H 2.2378958 1.0600799 1.6093026
-C -0.6524138 0.2448377 1.2934472
-C -0.6748884 -1.0135314 0.5092601
-C -1.9517998 0.6250018 -0.4991549
-H -0.2843403 0.3951538 2.3221435
-H -0.7313045 -1.9794397 1.0322750
-H -2.3796285 1.1673125 -1.3318340
-C -1.4318055 1.2347135 0.7018360
-H -1.6926434 2.1507940 0.9479784
-C -1.8563182 -0.8464127 -0.4699142
-H -1.5424183 -1.5078826 -1.5550156
-H -2.7747448 -1.2896716 -0.1258372
-22
--388.057968355     xinge                    runpoint      54     runisomer      105     227.218
-C 1.8574479 -0.8393564 0.4842892
-H 1.8179950 -1.3950814 1.4424407
-H 2.9285492 -1.0559494 0.1243740
-C 0.6783205 0.1893312 -1.3082461
-H 0.4228322 0.4784693 -2.2600864
-C 0.6656227 -1.0885561 -0.5175667
-H 0.5779250 -2.2145478 -1.1358443
-C 1.5417878 1.1213933 -0.7460100
-H 1.5871368 2.1732907 -1.2845372
-C 1.8159789 0.6829507 0.5687198
-H 2.2434906 1.0244578 1.5473450
-C -0.6556191 0.2537281 1.2929997
-C -0.6797365 -1.0052558 0.5131278
-C -1.9452352 0.6153493 -0.4915478
-H -0.2925613 0.3777656 2.3079969
-H -0.7245760 -1.9791335 1.0341945
-H -2.3415104 1.1767122 -1.3425829
-C -1.4303418 1.2331163 0.6955704
-H -1.6934322 2.1200063 0.9196497
-C -1.8666711 -0.8541040 -0.4589904
-H -1.5807703 -1.4709606 -1.5833471
-H -2.7228961 -1.2939002 -0.1529309
-22
--388.060409059     xinge                    runpoint      55     runisomer      105     232.764
-C 1.8578454 -0.8403611 0.4860674
-H 1.8125673 -1.3750683 1.4600292
-H 2.9390379 -1.0323382 0.0745293
-C 0.6901874 0.1906823 -1.3040946
-H 0.4156560 0.5147807 -2.3573544
-C 0.6577109 -1.0910679 -0.5236239
-H 0.6126895 -2.2062780 -1.0922558
-C 1.5456115 1.1275687 -0.7469595
-H 1.5815457 2.2156388 -1.2639229
-C 1.8105291 0.6728463 0.5755421
-H 2.2479575 0.9962595 1.4706852
-C -0.6582151 0.2626997 1.2940273
-C -0.6843619 -0.9979550 0.5163115
-C -1.9383234 0.6073992 -0.4841743
-H -0.2998615 0.3560603 2.2942221
-H -0.7147494 -1.9731912 1.0386805
-H -2.3068921 1.1851564 -1.3497518
-C -1.4285867 1.2249161 0.6856646
-H -1.7052515 2.1530039 0.9105696
-C -1.8734819 -0.8619745 -0.4512080
-H -1.6284138 -1.4147264 -1.5825382
-H -2.7006184 -1.3132670 -0.1672241
-22
--388.071132085     xinge                    runpoint      56     runisomer      105     259.881
-C 1.8590556 -0.8415245 0.4871680
-H 1.8041672 -1.3526760 1.4726840
-H 2.9312631 -1.0114170 0.0270898
-C 0.7026539 0.1922457 -1.3024491
-H 0.4055710 0.5358188 -2.4435300
-C 0.6499681 -1.0949170 -0.5295771
-H 0.6486602 -2.1665216 -1.0354363
-C 1.5484128 1.1356819 -0.7472007
-H 1.5781809 2.2339609 -1.2268557
-C 1.8046599 0.6616979 0.5815025
-H 2.2605117 0.9837883 1.4013181
-C -0.6600793 0.2712604 1.2961571
-C -0.6886190 -0.9918730 0.5187494
-C -1.9314606 0.6012595 -0.4775137
-H -0.3045970 0.3319433 2.2868641
-H -0.7021896 -1.9612390 1.0458582
-H -2.2753975 1.1905110 -1.3511714
-C -1.4272179 1.2127578 0.6729640
-H -1.7206875 2.2246776 0.9137263
-C -1.8759150 -0.8691759 -0.4470330
-H -1.6819205 -1.3427341 -1.5532247
-H -2.7201284 -1.3535371 -0.1637012
-22
--388.082331343     xinge                    runpoint      57     runisomer      105     288.754
-C 1.8609149 -0.8427241 0.4873495
-H 1.7945166 -1.3296297 1.4794050
-H 2.9046810 -0.9946207 -0.0145589
-C 0.7151978 0.1943212 -1.3046951
-H 0.3975464 0.5382550 -2.5025328
-C 0.6427700 -1.0994081 -0.5347946
-H 0.6830070 -2.1030505 -0.9718268
-C 1.5501514 1.1454517 -0.7463905
-H 1.5770888 2.2279778 -1.1753778
-C 1.7973982 0.6491558 0.5845387
-H 2.2931704 0.9959040 1.3622938
-C -0.6610425 0.2789005 1.2990978
-C -0.6923278 -0.9871082 0.5203786
-C -1.9250483 0.5968691 -0.4720041
-H -0.3058631 0.3071564 2.2902844
-H -0.6874546 -1.9442221 1.0561353
-H -2.2472443 1.1916016 -1.3460918
-C -1.4270773 1.2003182 0.6586625
-H -1.7296077 2.2987886 0.9196414
-C -1.8753805 -0.8758628 -0.4458704
-H -1.7368358 -1.2606182 -1.5004326
-H -2.7682963 -1.4065216 -0.1459411
-22
--388.087725246     xinge                    runpoint      58     runisomer      105     301.399
-C 1.8630449 -0.8437947 0.4864475
-H 1.7851469 -1.3081271 1.4804856
-H 2.8620109 -0.9835327 -0.0485223
-C 0.7275431 0.1969028 -1.3112859
-H 0.3939799 0.5220458 -2.5282010
-C 0.6364089 -1.1028482 -0.5383348
-H 0.7136010 -2.0350868 -0.9124791
-C 1.5507259 1.1561686 -0.7441575
-H 1.5783941 2.2025067 -1.1136089
-C 1.7885842 0.6355380 0.5843467
-H 2.3483759 1.0334973 1.3564137
-C -0.6608958 0.2852175 1.3027863
-C -0.6952976 -0.9836383 0.5211295
-C -1.9194612 0.5939948 -0.4679743
-H -0.3042554 0.2831306 2.3048265
-H -0.6712217 -1.9241431 1.0700803
-H -2.2232971 1.1884813 -1.3356125
-C -1.4284760 1.1900654 0.6438384
-H -1.7267202 2.3531204 0.9222324
-C -1.8741812 -0.8823890 -0.4461047
-H -1.7877197 -1.1775851 -1.4381236
-H -2.8225984 -1.4582054 -0.1208910
-22
--388.077725217     xinge                    runpoint      59     runisomer      105     273.974
-C 1.8648727 -0.8445794 0.4844268
-H 1.7773249 -1.2905497 1.4772201
-H 2.8092639 -0.9797742 -0.0748769
-C 0.7395417 0.1998662 -1.3222284
-H 0.3960593 0.4885860 -2.5189010
-C 0.6309307 -1.1023406 -0.5389404
-H 0.7407833 -1.9959826 -0.8728583
-C 1.5499855 1.1665315 -0.7400675
-H 1.5823480 2.1694382 -1.0479116
-C 1.7793243 0.6221186 0.5825141
-H 2.4134735 1.0860700 1.3649015
-C -0.6594286 0.2899507 1.3073669
-C -0.6973489 -0.9813719 0.5209217
-C -1.9150291 0.5922515 -0.4656113
-H -0.3018027 0.2611401 2.3266825
-H -0.6542223 -1.9035136 1.0881295
-H -2.2049659 1.1824175 -1.3226773
-C -1.4312555 1.1833401 0.6294774
-H -1.7106451 2.3777613 0.9183191
-C -1.8740832 -0.8884795 -0.4450400
-H -1.8291825 -1.1065711 -1.3944272
-H -2.8669180 -1.4983915 -0.0941447
-22
--388.052392694     xinge                    runpoint      60     runisomer      105     215.124
-C 1.8656417 -0.8449358 0.4814489
-H 1.7720114 -1.2791567 1.4713975
-H 2.7555893 -0.9849711 -0.0961405
-C 0.7511384 0.2030543 -1.3372158
-H 0.4041017 0.4401946 -2.4761516
-C 0.6261707 -1.0955845 -0.5357859
-H 0.7669298 -2.0125274 -0.8637051
-C 1.5477502 1.1746106 -0.7336390
-H 1.5894593 2.1483905 -0.9861905
-C 1.7709394 0.6103678 0.5806521
-H 2.4729534 1.1404593 1.3692054
-C -0.6565173 0.2929844 1.3130110
-C -0.6983137 -0.9802036 0.5197170
-C -1.9120113 0.5911675 -0.4649537
-H -0.3010677 0.2424125 2.3500598
-H -0.6371808 -1.8845953 1.1101762
-H -2.1939785 1.1755511 -1.3115190
-C -1.4349757 1.1807892 0.6165189
-H -1.6819903 2.3696035 0.9063591
-C -1.8760096 -0.8936470 -0.4397977
-H -1.8583918 -1.0584818 -1.4013842
-H -2.8928548 -1.5218001 -0.0694160
-22
--388.049561650     xinge                    runpoint      61     runisomer      105     207.471
-C 1.8645214 -0.8447545 0.4778697
-H 1.7698337 -1.2757643 1.4646968
-H 2.7116841 -1.0006272 -0.1168550
-C 0.7623960 0.2062730 -1.3554731
-H 0.4169861 0.3804710 -2.4065631
-C 0.6222602 -1.0837674 -0.5294172
-H 0.7905701 -2.0711779 -0.8797337
-C 1.5438466 1.1785745 -0.7246100
-H 1.6004445 2.1585855 -0.9345815
-C 1.7642888 0.6013764 0.5796465
-H 2.5165875 1.1871040 1.3598228
-C -0.6521866 0.2943323 1.3197257
-C -0.6980296 -0.9800535 0.5176029
-C -1.9105886 0.5902959 -0.4659405
-H -0.3041561 0.2280302 2.3697417
-H -0.6207719 -1.8687222 1.1352205
-H -2.1919566 1.1701272 -1.3063806
-C -1.4390506 1.1825495 0.6057818
-H -1.6424747 2.3299606 0.8859176
-C -1.8802278 -0.8980130 -0.4302772
-H -1.8759605 -1.0343523 -1.4594401
-H -2.8968018 -1.5262045 -0.0490147
-22
--388.069719869     xinge                    runpoint      62     runisomer      105     254.344
-C 1.8609254 -0.8440134 0.4740546
-H 1.7710820 -1.2814510 1.4581378
-H 2.6856442 -1.0275884 -0.1410823
-C 0.7736496 0.2091838 -1.3752480
-H 0.4301469 0.3149871 -2.3276778
-C 0.6196269 -1.0698900 -0.5210219
-H 0.8065925 -2.1376782 -0.9080504
-C 1.5381940 1.1781835 -0.7132891
-H 1.6154165 2.2016806 -0.8936484
-C 1.7598088 0.5957839 0.5798780
-H 2.5392497 1.2203735 1.3338633
-C -0.6466251 0.2941161 1.3272712
-C -0.6963429 -0.9808912 0.5148127
-C -1.9108743 0.5893265 -0.4685020
-H -0.3121747 0.2187214 2.3826057
-H -0.6056180 -1.8560840 1.1612858
-H -2.1998302 1.1674294 -1.3097590
-C -1.4428371 1.1881529 0.5978037
-H -1.5948732 2.2655436 0.8579354
-C -1.8867178 -0.9020094 -0.4191062
-H -1.8832556 -1.0296505 -1.5372310
-H -2.8781275 -1.5112895 -0.0342327
-22
--388.078882705     xinge                    runpoint      63     runisomer      105     276.461
-C 1.8548834 -0.8428664 0.4701010
-H 1.7757089 -1.2963316 1.4517759
-H 2.6784555 -1.0650477 -0.1688116
-C 0.7857774 0.2113151 -1.3932259
-H 0.4323060 0.2505995 -2.2748189
-C 0.6185708 -1.0561284 -0.5115358
-H 0.8113802 -2.1877690 -0.9388180
-C 1.5308564 1.1749831 -0.7004342
-H 1.6330042 2.2596295 -0.8601255
-C 1.7576793 0.5938599 0.5814821
-H 2.5391013 1.2373844 1.2920322
-C -0.6401444 0.2925327 1.3351652
-C -0.6931420 -0.9827157 0.5116595
-C -1.9129218 0.5881851 -0.4726107
-H -0.3251067 0.2147285 2.3881491
-H -0.5923073 -1.8460711 1.1857313
-H -2.2173545 1.1669658 -1.3211845
-C -1.4456813 1.1961280 0.5926378
-H -1.5432479 2.1928925 0.8257937
-C -1.8952075 -0.9058143 -0.4087019
-H -1.8816028 -1.0405249 -1.6059685
-H -2.8391754 -1.4786979 -0.0253873
-22
--388.066599432     xinge                    runpoint      64     runisomer      105     249.191
-C 1.8470380 -0.8416777 0.4658034
-H 1.7833587 -1.3194475 1.4446850
-H 2.6841036 -1.1099622 -0.1953156
-C 0.7998749 0.2124449 -1.4058724
-H 0.4093151 0.1908344 -2.2856014
-C 0.6191691 -1.0436068 -0.5015651
-H 0.8037853 -2.2099013 -0.9662969
-C 1.5219926 1.1708851 -0.6868701
-H 1.6508971 2.3112505 -0.8311720
-C 1.7578954 0.5955499 0.5844504
-H 2.5168513 1.2374596 1.2374832
-C -0.6331307 0.2898267 1.3427493
-C -0.6883969 -0.9855022 0.5084586
-C -1.9167390 0.5870513 -0.4782441
-H -0.3419412 0.2157929 2.3884295
-H -0.5813434 -1.8379189 1.2058306
-H -2.2430598 1.1666462 -1.3374861
-C -1.4470074 1.2035590 0.5897185
-H -1.4922983 2.1436971 0.7963962
-C -1.9049607 -0.9092389 -0.4004479
-H -1.8726617 -1.0642263 -1.6499154
-H -2.7871052 -1.4331673 -0.0210440
-22
--388.058808980     xinge                    runpoint      65     runisomer      105     230.476
-C 1.8382808 -0.8409271 0.4609201
-H 1.7933866 -1.3488645 1.4352624
-H 2.6941142 -1.1577414 -0.2143264
-C 0.8155493 0.2126464 -1.4135601
-H 0.3641875 0.1351957 -2.3520413
-C 0.6213430 -1.0328802 -0.4915390
-H 0.7841960 -2.1997891 -0.9872183
-C 1.5118011 1.1673075 -0.6732910
-H 1.6668538 2.3424353 -0.8055916
-C 1.7601921 0.6004258 0.5885774
-H 2.4766249 1.2228528 1.1763121
-C -0.6259801 0.2862553 1.3492839
-C -0.6821767 -0.9891462 0.5054700
-C -1.9222861 0.5862612 -0.4853209
-H -0.3610256 0.2212590 2.3874907
-H -0.5730539 -1.8312682 1.2193714
-H -2.2746836 1.1638230 -1.3542696
-C -1.4465631 1.2071012 0.5881940
-H -1.4442914 2.1534940 0.7769910
-C -1.9145127 -0.9116662 -0.3952324
-H -1.8583662 -1.0984660 -1.6620257
-H -2.7370078 -1.3842285 -0.0163029
-22
--388.066982665     xinge                    runpoint      66     runisomer      105     248.535
-C 1.8294411 -0.8410613 0.4553989
-H 1.8048495 -1.3820022 1.4218059
-H 2.7014676 -1.2035586 -0.2211804
-C 0.8310602 0.2116961 -1.4194181
-H 0.3155866 0.0861598 -2.4341176
-C 0.6248951 -1.0242054 -0.4818525
-H 0.7538657 -2.1570729 -0.9997038
-C 1.5004811 1.1651220 -0.6602398
-H 1.6791560 2.3465285 -0.7833186
-C 1.7638066 0.6075019 0.5932746
-H 2.4285021 1.2010573 1.1192715
-C -0.6190275 0.2820474 1.3540874
-C -0.6746445 -0.9934511 0.5028707
-C -1.9294774 0.5861403 -0.4936959
-H -0.3806149 0.2303003 2.3899897
-H -0.5675210 -1.8264427 1.2250484
-H -2.3097972 1.1564076 -1.3675265
-C -1.4444795 1.2064725 0.5877819
-H -1.3980411 2.2215806 0.7665885
-C -1.9217021 -0.9121402 -0.3939130
-H -1.8407608 -1.1411268 -1.6397817
-H -2.7118090 -1.3456800 -0.0018421
-22
--388.074263790     xinge                    runpoint      67     runisomer      105     267.643
-C 1.8211921 -0.8424026 0.4494040
-H 1.8165108 -1.4161073 1.4031877
-H 2.7019293 -1.2432690 -0.2138970
-C 0.8450257 0.2092520 -1.4255893
-H 0.2782360 0.0476679 -2.5031503
-C 0.6295137 -1.0175893 -0.4729134
-H 0.7147272 -2.0847039 -1.0030889
-C 1.4882076 1.1647447 -0.6481481
-H 1.6866934 2.3224987 -0.7648874
-C 1.7672431 0.6150488 0.5974066
-H 2.3909180 1.1873264 1.0829721
-C -0.6125110 0.2773973 1.3567044
-C -0.6660392 -0.9981252 0.5007571
-C -1.9381475 0.5869247 -0.5031236
-H -0.3994515 0.2421515 2.3990468
-H -0.5645680 -1.8244604 1.2226387
-H -2.3463609 1.1435272 -1.3746729
-C -1.4408356 1.2044318 0.5886554
-H -1.3539190 2.3115533 0.7581982
-C -1.9248844 -0.9101057 -0.3969886
-H -1.8218052 -1.1901522 -1.5837608
-H -2.7282187 -1.3270569 0.0304548
-22
--388.078422097     xinge                    runpoint      68     runisomer      105     280.73
-C 1.8140562 -0.8451336 0.4432426
-H 1.8269012 -1.4487014 1.3793967
-H 2.6939869 -1.2738075 -0.1930222
-C 0.8567533 0.2051412 -1.4328380
-H 0.2593174 0.0223290 -2.5461085
-C 0.6347793 -1.0126457 -0.4650411
-H 0.6694449 -1.9906275 -0.9988501
-C 1.4751116 1.1661429 -0.6373553
-H 1.6890794 2.2743446 -0.7512582
-C 1.7688171 0.6211104 0.5997565
-H 2.3838842 1.1991602 1.0839625
-C -0.6065549 0.2724812 1.3570491
-C -0.6566594 -1.0027925 0.4991607
-C -1.9480153 0.5887687 -0.5132032
-H -0.4170634 0.2561878 2.4143977
-H -0.5638055 -1.8268372 1.2129380
-H -2.3831026 1.1257370 -1.3750156
-C -1.4356144 1.2033520 0.5907176
-H -1.3143449 2.3912671 0.7472657
-C -1.9245669 -0.9061928 -0.4036340
-H -1.8031253 -1.2437893 -1.4987073
-H -2.7777355 -1.3239473 0.0770526
-22
--388.088358618     xinge                    runpoint      69     runisomer      105     304.494
-C 1.8083892 -0.8493189 0.4372836
-H 1.8344259 -1.4779310 1.3518268
-H 2.6786668 -1.2934032 -0.1612860
-C 0.8659768 0.1994015 -1.4411843
-H 0.2615324 0.0113312 -2.5583045
-C 0.6401964 -1.0082921 -0.4582303
-H 0.6212136 -1.8913503 -0.9929775
-C 1.4612457 1.1687059 -0.6281151
-H 1.6870791 2.2122796 -0.7439157
-C 1.7683798 0.6251597 0.6003793
-H 2.4085237 1.2373757 1.1229248
-C -0.6011964 0.2674656 1.3553982
-C -0.6468646 -1.0070291 0.4980831
-C -1.9586746 0.5917079 -0.5233842
-H -0.4335406 0.2717921 2.4323306
-H -0.5647081 -1.8352206 1.1974522
-H -2.4197257 1.1049500 -1.3697786
-C -1.4288793 1.2042959 0.5935343
-H -1.2815663 2.4438030 0.7325989
-C -1.9225624 -0.9014639 -0.4117007
-H -1.7856048 -1.3018807 -1.3965988
-H -2.8369853 -1.3250813 0.1259240
-22
--388.091145489     xinge                    runpoint      70     runisomer      105     309.014
-C 1.8043358 -0.8548954 0.4319116
-H 1.8374971 -1.5027895 1.3232440
-H 2.6595863 -1.3018109 -0.1233773
-C 0.8726699 0.1922540 -1.4502879
-H 0.2851972 0.0148859 -2.5391606
-C 0.6453309 -1.0025999 -0.4518976
-H 0.5724115 -1.8135457 -0.9983563
-C 1.4465328 1.1710893 -0.6205664
-H 1.6833898 2.1543935 -0.7450769
-C 1.7674018 0.6283010 0.6006999
-H 2.4460937 1.2841668 1.1835414
-C -0.5964273 0.2625113 1.3522287
-C -0.6370574 -1.0104252 0.4975350
-C -1.9696324 0.5956216 -0.5330475
-H -0.4490474 0.2882116 2.4474856
-H -0.5667007 -1.8508137 1.1778565
-H -2.4569124 1.0840839 -1.3616764
-C -1.4208048 1.2074998 0.5965058
-H -1.2570280 2.4621224 0.7146894
-C -1.9203994 -0.8962920 -0.4183542
-H -1.7686767 -1.3686056 -1.2992207
-H -2.8872266 -1.3224264 0.1667712
-22
--388.074856020     xinge                    runpoint      71     runisomer      105     272.2
-C 1.8017952 -0.8616129 0.4275351
-H 1.8346882 -1.5231728 1.2973808
-H 2.6430188 -1.3005500 -0.0856200
-C 0.8769889 0.1840702 -1.4595365
-H 0.3285943 0.0322885 -2.4915491
-C 0.6499454 -0.9938779 -0.4453658
-H 0.5231331 -1.7812730 -1.0287252
-C 1.4307884 1.1714837 -0.6147071
-H 1.6825811 2.1233343 -0.7575137
-C 1.7672549 0.6316592 0.6021606
-H 2.4784205 1.3222008 1.2483423
-C -0.5922375 0.2577681 1.3480273
-C -0.6276335 -1.0126508 0.4975849
-C -1.9803554 0.6002727 -0.5416170
-H -0.4634515 0.3045586 2.4550637
-H -0.5692462 -1.8737078 1.1553686
-H -2.4959448 1.0663343 -1.3539162
-C -1.4116349 1.2127911 0.5990039
-H -1.2414840 2.4445400 0.6947293
-C -1.9189985 -0.8902445 -0.4209470
-H -1.7504813 -1.4526477 -1.2308877
-H -2.9183946 -1.3123909 0.1940572
-22
--388.068031634     xinge                    runpoint      72     runisomer      105     256.178
-C 1.8004650 -0.8690280 0.4245904
-H 1.8249262 -1.5396750 1.2781295
-H 2.6370540 -1.2926725 -0.0550048
-C 0.8793741 0.1753569 -1.4678450
-H 0.3865880 0.0615479 -2.4245142
-C 0.6537240 -0.9826778 -0.4393017
-H 0.4743816 -1.7921864 -1.0815298
-C 1.4140096 1.1688907 -0.6105254
-H 1.6877005 2.1314561 -0.7827860
-C 1.7686010 0.6357605 0.6056315
-H 2.4953817 1.3420465 1.3057292
-C -0.5886303 0.2533797 1.3431592
-C -0.6189471 -1.0135239 0.4983586
-C -1.9903696 0.6054347 -0.5486665
-H -0.4762496 0.3199319 2.4522840
-H -0.5718920 -1.9024305 1.1303843
-H -2.5378479 1.0541381 -1.3487313
-C -1.4016548 1.2197157 0.6004269
-H -1.2350122 2.3935321 0.6742999
-C -1.9186512 -0.8832523 -0.4187336
-H -1.7312652 -1.5559415 -1.1972554
-H -2.9262758 -1.2938973 0.2058831
-22
--388.079661579     xinge                    runpoint      73     runisomer      105     280.127
-C 1.8000458 -0.8766446 0.4234473
-H 1.8077114 -1.5530833 1.2684408
-H 2.6486057 -1.2813812 -0.0370197
-C 0.8807948 0.1667247 -1.4731407
-H 0.4475674 0.0989230 -2.3596696
-C 0.6560579 -0.9711528 -0.4355630
-H 0.4310539 -1.8246174 -1.1393110
-C 1.3967157 1.1641805 -0.6082025
-H 1.6961278 2.1685089 -0.8186246
-C 1.7715912 0.6407071 0.6114973
-H 2.4927074 1.3401122 1.3491101
-C -0.5856132 0.2494810 1.3378128
-C -0.6112818 -1.0130514 0.4999581
-C -1.9993543 0.6110086 -0.5540018
-H -0.4866505 0.3335571 2.4389856
-H -0.5742811 -1.9340274 1.1026444
-H -2.5823739 1.0483569 -1.3461472
-C -1.3912056 1.2273802 0.6002214
-H -1.2366769 2.3177373 0.6553772
-C -1.9190655 -0.8765083 -0.4129500
-H -1.7152728 -1.6646411 -1.1830515
-H -2.9101338 -1.2671057 0.2026225
-22
--388.078203448     xinge                    runpoint      74     runisomer      105     275.635
-C 1.8005371 -0.8841539 0.4242385
-H 1.7833332 -1.5637438 1.2693206
-H 2.6789963 -1.2679826 -0.0330967
-C 0.8827997 0.1587417 -1.4721338
-H 0.4927611 0.1401152 -2.3344199
-C 0.6564161 -0.9611107 -0.4357096
-H 0.3983043 -1.8600773 -1.1865556
-C 1.3797473 1.1591436 -0.6080090
-H 1.7017614 2.2129798 -0.8597094
-C 1.7760682 0.6463795 0.6197835
-H 2.4695120 1.3162187 1.3752275
-C -0.5831919 0.2461962 1.3319778
-C -0.6048671 -1.0114148 0.5023663
-C -2.0071764 0.6170230 -0.5576522
-H -0.4937326 0.3448989 2.4176923
-H -0.5760999 -1.9647063 1.0718101
-H -2.6275911 1.0482512 -1.3439198
-C -1.3807399 1.2339964 0.5978814
-H -1.2437896 2.2371970 0.6404009
-C -1.9197470 -0.8714866 -0.4050254
-H -1.7068063 -1.7606113 -1.1726047
-H -2.8721011 -1.2332363 0.1864097
-22
--388.061337043     xinge                    runpoint      75     runisomer      105     236.981
-C 1.8023252 -0.8915040 0.4268122
-H 1.7530032 -1.5712092 1.2794794
-H 2.7222624 -1.2514592 -0.0400611
-C 0.8862659 0.1516019 -1.4627498
-H 0.5109482 0.1841306 -2.3741506
-C 0.6546074 -0.9536028 -0.4405039
-H 0.3790568 -1.8883731 -1.2149695
-C 1.3639083 1.1552273 -0.6099775
-H 1.6994665 2.2474386 -0.9007074
-C 1.7816218 0.6525003 0.6301850
-H 2.4275693 1.2728646 1.3837705
-C -0.5813477 0.2436334 1.3254726
-C -0.5998841 -1.0088934 0.5054281
-C -2.0138516 0.6235473 -0.5597867
-H -0.4966064 0.3537568 2.3932022
-H -0.5770299 -1.9907612 1.0380455
-H -2.6704229 1.0521879 -1.3386781
-C -1.3708544 1.2365473 0.5929672
-H -1.2515509 2.1872666 0.6321188
-C -1.9200779 -0.8689921 -0.3959577
-H -1.7078800 -1.8315977 -1.1579992
-H -2.8184185 -1.1951490 0.1618531
-22
--388.057049665     xinge                    runpoint      76     runisomer      105     224.881
-C 1.8058998 -0.8987402 0.4308517
-H 1.7188047 -1.5744157 1.2958515
-H 2.7684325 -1.2302460 -0.0522376
-C 0.8901483 0.1453408 -1.4473924
-H 0.5132294 0.2309163 -2.4545409
-C 0.6507688 -0.9492415 -0.4500391
-H 0.3743194 -1.9045571 -1.2212856
-C 1.3498620 1.1532852 -0.6137700
-H 1.6864495 2.2621602 -0.9377937
-C 1.7875193 0.6585315 0.6419548
-H 2.3722013 1.2160805 1.3787614
-C -0.5800149 0.2418569 1.3180474
-C -0.5964674 -1.0057664 0.5088769
-C -2.0194583 0.6305893 -0.5606147
-H -0.4945715 0.3603016 2.3714288
-H -0.5767524 -2.0093959 1.0023285
-H -2.7076967 1.0584951 -1.3273408
-C -1.3620569 1.2323658 0.5851835
-H -1.2559789 2.2001857 0.6327396
-C -1.9190521 -0.8690360 -0.3866830
-H -1.7187159 -1.8715473 -1.1367211
-H -2.7621708 -1.1582531 0.1378088
-22
--388.063995356     xinge                    runpoint      77     runisomer      105     239.616
-C 1.8115127 -0.9058178 0.4360086
-H 1.6834329 -1.5722443 1.3146538
-H 2.8080661 -1.2039027 -0.0639679
-C 0.8930421 0.1402539 -1.4300107
-H 0.5148297 0.2768833 -2.5354714
-C 0.6452753 -0.9484358 -0.4639395
-H 0.3839003 -1.9064969 -1.2051488
-C 1.3381319 1.1537346 -0.6187774
-H 1.6618189 2.2533416 -0.9686616
-C 1.7925505 0.6634970 0.6536590
-H 2.3142996 1.1573624 1.3718733
-C -0.5790605 0.2408600 1.3095599
-C -0.5946922 -1.0022559 0.5123745
-C -2.0240688 0.6380217 -0.5603230
-H -0.4872658 0.3649577 2.3572915
-H -0.5749912 -2.0192695 0.9664797
-H -2.7370480 1.0660089 -1.3080594
-C -1.3543918 1.2225279 0.5745237
-H -1.2585059 2.2654258 0.6423649
-C -1.9151150 -0.8710520 -0.3783875
-H -1.7386087 -1.8783469 -1.1088861
-H -2.7242559 -1.1303253 0.1281169
-22
--388.063928934     xinge                    runpoint      78     runisomer      105     241.026
-C 1.8190534 -0.9125390 0.4419390
-H 1.6498092 -1.5640698 1.3324294
-H 2.8346649 -1.1734419 -0.0709281
-C 0.8942188 0.1366952 -1.4133135
-H 0.5231910 0.3176677 -2.5925527
-C 0.6386580 -0.9514189 -0.4814875
-H 0.4066611 -1.8943460 -1.1685091
-C 1.3290864 1.1566429 -0.6242829
-H 1.6261560 2.2217035 -0.9922888
-C 1.7950689 0.6659838 0.6630703
-H 2.2702253 1.1134881 1.3842695
-C -0.5782875 0.2405928 1.3001565
-C -0.5945649 -0.9984911 0.5155487
-C -2.0277199 0.6455810 -0.5590407
-H -0.4747969 0.3681185 2.3524321
-H -0.5715524 -2.0207323 0.9329972
-H -2.7574614 1.0742853 -1.2806304
-C -1.3476947 1.2105943 0.5612887
-H -1.2627364 2.3443375 0.6587060
-C -1.9070041 -0.8743642 -0.3720756
-H -1.7662956 -1.8525766 -1.0761639
-H -2.7230667 -1.1172999 0.1452563
-22
--388.063339317     xinge                    runpoint      79     runisomer      105     242.812
-C 1.8280963 -0.9185751 0.4483065
-H 1.6206987 -1.5500673 1.3467548
-H 2.8452056 -1.1409375 -0.0704876
-C 0.8934392 0.1349177 -1.3988167
-H 0.5402806 0.3500665 -2.6154401
-C 0.6315745 -0.9581009 -0.5016434
-H 0.4402453 -1.8718121 -1.1163840
-C 1.3228854 1.1616533 -0.6295533
-H 1.5815435 2.1728221 -1.0091362
-C 1.7938831 0.6649968 0.6682999
-H 2.2515977 1.0966792 1.4341157
-C -0.5774526 0.2410225 1.2903003
-C -0.5960137 -0.9945042 0.5180225
-C -2.0303869 0.6528946 -0.5568207
-H -0.4578281 0.3699320 2.3544200
-H -0.5663303 -2.0157471 0.9047612
-H -2.7695466 1.0836165 -1.2465806
-C -1.3419004 1.1993950 0.5459578
-H -1.2703963 2.4075168 0.6786656
-C -1.8953720 -0.8786386 -0.3674935
-H -1.7998884 -1.7980599 -1.0421861
-H -2.7553568 -1.1174306 0.1880951
-22
--388.075983276     xinge                    runpoint      80     runisomer      105     271.713
-C 1.8379896 -0.9235179 0.4547988
-H 1.5983826 -1.5312414 1.3565798
-H 2.8400975 -1.1090797 -0.0617789
-C 0.8906897 0.1350562 -1.3873697
-H 0.5656592 0.3720296 -2.6011321
-C 0.6247966 -0.9677431 -0.5229774
-H 0.4806222 -1.8492507 -1.0585567
-C 1.3194185 1.1677825 -0.6338216
-H 1.5318555 2.1189509 -1.0220133
-C 1.7893947 0.6610363 0.6698012
-H 2.2522091 1.1020914 1.5134762
-C -0.5762991 0.2421504 1.2806152
-C -0.5988954 -0.9902798 0.5194431
-C -2.0319922 0.6594977 -0.5536463
-H -0.4375030 0.3703477 2.3581775
-H -0.5593009 -2.0074061 0.8846376
-H -2.7755568 1.0949482 -1.2089419
-C -1.3369846 1.1905164 0.5291062
-H -1.2815983 2.4405052 0.6994403
-C -1.8824413 -0.8834387 -0.3631280
-H -1.8368767 -1.7244181 -1.0142375
-H -2.8002549 -1.1239884 0.2436827
-22
--388.080701021     xinge                    runpoint      81     runisomer      105     281.95
-C 1.8479126 -0.9269142 0.4611718
-H 1.5844080 -1.5093284 1.3622630
-H 2.8232649 -1.0808578 -0.0458368
-C 0.8860725 0.1371132 -1.3793938
-H 0.5977200 0.3823940 -2.5508109
-C 0.6191474 -0.9786664 -0.5436764
-H 0.5225099 -1.8463187 -1.0099984
-C 1.3183370 1.1733291 -0.6362058
-H 1.4823560 2.0797201 -1.0369391
-C 1.7828085 0.6554012 0.6696166
-H 2.2572017 1.1161304 1.5969413
-C -0.5745938 0.2439967 1.2716631
-C -0.6030064 -0.9858501 0.5195007
-C -2.0324447 0.6648608 -0.5494803
-H -0.4152108 0.3693280 2.3583778
-H -0.5505244 -1.9989256 0.8749756
-H -2.7789206 1.1096029 -1.1715936
-C -1.3328685 1.1847904 0.5113986
-H -1.2957806 2.4378634 0.7187093
-C -1.8702902 -0.8874502 -0.3569936
-H -1.8748494 -1.6499849 -1.0055999
-H -2.8386932 -1.1315703 0.2992183
-22
--388.067657130     xinge                    runpoint      82     runisomer      105     253.957
-C 1.8568998 -0.9282968 0.4673113
-H 1.5794444 -1.4866260 1.3654072
-H 2.8022415 -1.0592781 -0.0257766
-C 0.8797926 0.1409259 -1.3748601
-H 0.6337347 0.3810630 -2.4702377
-C 0.6152632 -0.9889364 -0.5621160
-H 0.5620497 -1.8836769 -0.9841693
-C 1.3192869 1.1765426 -0.6358571
-H 1.4371932 2.0744552 -1.0607348
-C 1.7749975 0.6491397 0.6694583
-H 2.2561652 1.1287114 1.6638798
-C -0.5721638 0.2465882 1.2637724
-C -0.6080823 -0.9813927 0.5179681
-C -2.0317319 0.6684846 -0.5443600
-H -0.3922892 0.3670166 2.3513084
-H -0.5401922 -1.9923541 0.8771093
-H -2.7830766 1.1286460 -1.1381159
-C -1.3293711 1.1826379 0.4935945
-H -1.3121554 2.3991927 0.7345859
-C -1.8601781 -0.8888359 -0.3472119
-H -1.9130775 -1.5966998 -1.0329733
-H -2.8598757 -1.1375292 0.3464925
-22
--388.067791828     xinge                    runpoint      83     runisomer      105     255.211
-C 1.8639147 -0.9272448 0.4732267
-H 1.5832724 -1.4657268 1.3684919
-H 2.7872101 -1.0469794 -0.0063913
-C 0.8722312 0.1460953 -1.3729464
-H 0.6690673 0.3700308 -2.3739909
-C 0.6134118 -0.9983512 -0.5778362
-H 0.5988673 -1.9601128 -0.9814646
-C 1.3221698 1.1770810 -0.6325699
-H 1.3967116 2.1055563 -1.0935310
-C 1.7663878 0.6428911 0.6702742
-H 2.2444059 1.1347882 1.7033152
-C -0.5689127 0.2499312 1.2569665
-C -0.6137669 -0.9772674 0.5147602
-C -2.0300291 0.6700260 -0.5384881
-H -0.3697662 0.3638193 2.3358019
-H -0.5287272 -1.9876414 0.8910152
-H -2.7898896 1.1519886 -1.1105146
-C -1.3262165 1.1841301 0.4765071
-H -1.3298527 2.3284427 0.7457685
-C -1.8527892 -0.8870609 -0.3333103
-H -1.9521374 -1.5703619 -1.1002312
-H -2.8590753 -1.1408519 0.3809395
-22
--388.084752344     xinge                    runpoint      84     runisomer      105     291.937
-C 1.8681122 -0.9234728 0.4789229
-H 1.5949544 -1.4490905 1.3742372
-H 2.7873551 -1.0456586 0.0077524
-C 0.8640555 0.1518651 -1.3713476
-H 0.6961050 0.3553528 -2.2933567
-C 0.6137262 -1.0085663 -0.5912762
-H 0.6332341 -2.0515455 -0.9922241
-C 1.3269833 1.1762162 -0.6269849
-H 1.3594003 2.1562487 -1.1265385
-C 1.7571605 0.6370242 0.6725059
-H 2.2205826 1.1323942 1.7108687
-C -0.5648245 0.2539988 1.2509619
-C -0.6195865 -0.9739497 0.5099846
-C -2.0277492 0.6693716 -0.5322506
-H -0.3481858 0.3603841 2.3134892
-H -0.5168605 -1.9827460 0.9152834
-H -2.7987344 1.1778160 -1.0886935
-C -1.3230667 1.1887692 0.4608818
-H -1.3480675 2.2363158 0.7523491
-C -1.8487789 -0.8834056 -0.3169369
-H -1.9901645 -1.5558456 -1.1888254
-H -2.8351029 -1.1412294 0.4002600
-22
--388.082451496     xinge                    runpoint      85     runisomer      105     287.466
-C 1.8692511 -0.9169386 0.4842085
-H 1.6131933 -1.4384671 1.3846642
-H 2.8053419 -1.0554536 0.0152249
-C 0.8561036 0.1572072 -1.3664595
-H 0.7059281 0.3466497 -2.2737333
-C 0.6163666 -1.0211795 -0.6028323
-H 0.6641877 -2.1337895 -1.0078135
-C 1.3335560 1.1754625 -0.6199931
-H 1.3249737 2.2066156 -1.1494038
-C 1.7473728 0.6317377 0.6762666
-H 2.1852658 1.1214059 1.6864565
-C -0.5599489 0.2587175 1.2452112
-C -0.6249713 -0.9719178 0.5039172
-C -2.0254558 0.6666232 -0.5261312
-H -0.3275405 0.3575127 2.2884920
-H -0.5056038 -1.9746966 0.9474499
-H -2.8070619 1.2029061 -1.0710765
-C -1.3195498 1.1950098 0.4471401
-H -1.3665203 2.1454758 0.7578988
-C -1.8487928 -0.8792525 -0.3003577
-H -2.0231936 -1.5374840 -1.2748289
-H -2.7894481 -1.1388308 0.4038756
-22
--388.069187568     xinge                    runpoint      86     runisomer      105     257.655
-C 1.8678364 -0.9079141 0.4887128
-H 1.6367431 -1.4343175 1.4000831
-H 2.8352803 -1.0746486 0.0187023
-C 0.8486683 0.1616870 -1.3572311
-H 0.6966761 0.3469448 -2.3292747
-C 0.6214501 -1.0369502 -0.6125993
-H 0.6904272 -2.1922718 -1.0234866
-C 1.3415609 1.1757810 -0.6122918
-H 1.2944514 2.2432140 -1.1552890
-C 1.7369618 0.6270650 0.6813268
-H 2.1407973 1.1035328 1.6343476
-C -0.5543662 0.2639692 1.2390399
-C -0.6293274 -0.9715251 0.4969223
-C -2.0237059 0.6620263 -0.5205703
-H -0.3074080 0.3560042 2.2663232
-H -0.4961066 -1.9608866 0.9845395
-H -2.8119224 1.2236375 -1.0557810
-C -1.3152345 1.2000828 0.4351030
-H -1.3864639 2.0920698 0.7717430
-C -1.8530809 -0.8752656 -0.2853520
-H -2.0480827 -1.5081494 -1.3420377
-H -2.7271160 -1.1346152 0.3935136
-22
--388.070454147     xinge                    runpoint      87     runisomer      105     258.997
-C 1.8647620 -0.8969699 0.4921296
-H 1.6645864 -1.4355674 1.4185927
-H 2.8668537 -1.1000468 0.0226858
-C 0.8413234 0.1657507 -1.3470488
-H 0.6754386 0.3491127 -2.4207612
-C 0.6289901 -1.0559735 -0.6205048
-H 0.7110226 -2.2201923 -1.0369919
-C 1.3506044 1.1775759 -0.6043549
-H 1.2692458 2.2592511 -1.1410401
-C 1.7256577 0.6227676 0.6868914
-H 2.0922487 1.0836151 1.5657017
-C -0.5481303 0.2696030 1.2318645
-C -0.6321301 -0.9729332 0.4893701
-C -2.0229401 0.6558891 -0.5158871
-H -0.2873936 0.3564613 2.2517856
-H -0.4894671 -1.9399883 1.0236158
-H -2.8112818 1.2369951 -1.0415120
-C -1.3096866 1.2019416 0.4244739
-H -1.4103483 2.1026195 0.8028813
-C -1.8611602 -0.8715279 -0.2733300
-H -2.0633630 -1.4667179 -1.3820897
-H -2.6589224 -1.1311262 0.3751085
-22
--388.076684732     xinge                    runpoint      88     runisomer      105     272.265
-C 1.8608902 -0.8848819 0.4944033
-H 1.6957344 -1.4399238 1.4366196
-H 2.8906310 -1.1277777 0.0308365
-C 0.8336890 0.1697471 -1.3392670
-H 0.6492771 0.3472799 -2.5075108
-C 0.6389027 -1.0778660 -0.6264632
-H 0.7255592 -2.2157755 -1.0473954
-C 1.3602543 1.1808195 -0.5965429
-H 1.2506461 2.2527799 -1.1062011
-C 1.7128475 0.6181485 0.6912759
-H 2.0488449 1.0719136 1.5022676
-C -0.5412043 0.2754648 1.2234135
-C -0.6329954 -0.9760973 0.4815622
-C -2.0234457 0.6485059 -0.5122419
-H -0.2677333 0.3591230 2.2466321
-H -0.4865462 -1.9123292 1.0622233
-H -2.8046827 1.2412146 -1.0279915
-C -1.3028096 1.2020134 0.4160490
-H -1.4376093 2.1616666 0.8454771
-C -1.8716209 -0.8677147 -0.2657731
-H -2.0688102 -1.4149548 -1.3915118
-H -2.6035573 -1.1335468 0.3611594
-22
--388.072062125     xinge                    runpoint      89     runisomer      105     263.213
-C 1.8568714 -0.8725112 0.4956994
-H 1.7288782 -1.4446153 1.4502431
-H 2.9005626 -1.1540355 0.0449134
-C 0.8256734 0.1736836 -1.3354519
-H 0.6223505 0.3397006 -2.5680336
-C 0.6510126 -1.1018030 -0.6304025
-H 0.7341714 -2.1816161 -1.0548682
-C 1.3700580 1.1850841 -0.5891457
-H 1.2395179 2.2261362 -1.0526014
-C 1.6977087 0.6121472 0.6922552
-H 2.0222798 1.0830037 1.4723867
-C -0.5334418 0.2814376 1.2138158
-C -0.6317263 -0.9807822 0.4736912
-C -2.0252916 0.6401680 -0.5095508
-H -0.2495753 0.3638113 2.2486651
-H -0.4878530 -1.8798227 1.0986749
-H -2.7934233 1.2360980 -1.0160935
-C -1.2949213 1.2031878 0.4111465
-H -1.4641321 2.2348210 0.8848232
-C -1.8825828 -0.8632822 -0.2641253
-H -2.0650097 -1.3561499 -1.3701519
-H -2.5823393 -1.1487534 0.3677869
-22
--388.071669790     xinge                    runpoint      90     runisomer      105     265.386
-C 1.8531382 -0.8607273 0.4962774
-H 1.7622022 -1.4471263 1.4565025
-H 2.8942703 -1.1755236 0.0648516
-C 0.8173681 0.1774184 -1.3359976
-H 0.5969570 0.3267071 -2.5934970
-C 0.6650459 -1.1264145 -0.6321747
-H 0.7377047 -2.1263390 -1.0614732
-C 1.3795851 1.1894602 -0.5823379
-H 1.2358871 2.1871344 -0.9846823
-C 1.6800343 0.6044603 0.6891274
-H 2.0169833 1.1226877 1.4869198
-C -0.5246239 0.2874584 1.2034699
-C -0.6283283 -0.9866078 0.4658393
-C -2.0282560 0.6312167 -0.5074245
-H -0.2346516 0.3700289 2.2530866
-H -0.4935059 -1.8455668 1.1321504
-H -2.7804457 1.2230548 -1.0077667
-C -1.2865003 1.2072792 0.4104468
-H -1.4858870 2.2981631 0.9104293
-C -1.8932058 -0.8579945 -0.2685219
-H -2.0532712 -1.2951475 -1.3218028
-H -2.6014897 -1.1790030 0.4000666
-22
--388.088293459     xinge                    runpoint      91     runisomer      105     302.576
-C 1.8499223 -0.8503517 0.4963786
-H 1.7934517 -1.4457564 1.4541930
-H 2.8727600 -1.1897469 0.0890815
-C 0.8089569 0.1807938 -1.3407359
-H 0.5744332 0.3093617 -2.5813284
-C 0.6806155 -1.1495707 -0.6313588
-H 0.7379143 -2.0677305 -1.0729690
-C 1.3885089 1.1924154 -0.5761025
-H 1.2382816 2.1512320 -0.9099173
-C 1.6606709 0.5963822 0.6838070
-H 2.0248430 1.1780907 1.5265296
-C -0.5145164 0.2934968 1.1928340
-C -0.6229967 -0.9931253 0.4579986
-C -2.0318530 0.6220678 -0.5052257
-H -0.2245952 0.3771290 2.2548580
-H -0.5032774 -1.8131656 1.1625472
-H -2.7697700 1.2047769 -1.0056538
-C -1.2780887 1.2149024 0.4138829
-H -1.5002358 2.3399228 0.9176270
-C -1.9041833 -0.8521812 -0.2769117
-H -2.0360569 -1.2394684 -1.2574159
-H -2.6460860 -1.2177839 0.4446959
-22
--388.091272100     xinge                    runpoint      92     runisomer      105     309.706
-C 1.8472415 -0.8420610 0.4961905
-H 1.8201534 -1.4399839 1.4441508
-H 2.8403446 -1.1952968 0.1147147
-C 0.8006763 0.1837075 -1.3491686
-H 0.5554380 0.2890441 -2.5329458
-C 0.6972458 -1.1685263 -0.6271567
-H 0.7371245 -2.0316961 -1.0997349
-C 1.3966577 1.1919639 -0.5703146
-H 1.2435912 2.1399768 -0.8371603
-C 1.6406571 0.5896011 0.6787073
-H 2.0351665 1.2312815 1.5663600
-C -0.5029224 0.2995395 1.1822555
-C -0.6160803 -0.9999046 0.4501176
-C -2.0354905 0.6132118 -0.5022286
-H -0.2203915 0.3844495 2.2505258
-H -0.5167094 -1.7858673 1.1900436
-H -2.7652120 1.1842946 -1.0122443
-C -1.2702657 1.2259820 0.4209268
-H -1.5056338 2.3553016 0.9052940
-C -1.9162609 -0.8460391 -0.2858157
-H -2.0175942 -1.2009383 -1.2002422
-H -2.6972504 -1.2559635 0.4842352
-22
--388.077277474     xinge                    runpoint      93     runisomer      105     279.75
-C 1.8448657 -0.8362557 0.4958539
-H 1.8398952 -1.4306487 1.4292057
-H 2.8047209 -1.1921968 0.1376798
-C 0.7928364 0.1861102 -1.3603769
-H 0.5395762 0.2674980 -2.4550308
-C 0.7144778 -1.1813993 -0.6189705
-H 0.7368364 -2.0355520 -1.1499398
-C 1.4038592 1.1868608 -0.5651730
-H 1.2492033 2.1674467 -0.7712976
-C 1.6206709 0.5851880 0.6754220
-H 2.0411318 1.2703179 1.5914316
-C -0.4897148 0.3055752 1.1718936
-C -0.6080003 -1.0066085 0.4421704
-C -2.0386904 0.6052312 -0.4978305
-H -0.2221644 0.3913985 2.2390916
-H -0.5332240 -1.7657727 1.2144654
-H -2.7686381 1.1635923 -1.0286561
-C -1.2635941 1.2400528 0.4308048
-H -1.5013250 2.3436878 0.8744527
-C -1.9295001 -0.8392768 -0.2914030
-H -2.0027735 -1.1940716 -1.1831872
-H -2.7426518 -1.2871130 0.5072911
-22
--388.080424856     xinge                    runpoint      94     runisomer      105     287.1
-C 1.8423217 -0.8329803 0.4954846
-H 1.8506756 -1.4198680 1.4137453
-H 2.7763501 -1.1819945 0.1531597
-C 0.7859368 0.1879554 -1.3725809
-H 0.5239614 0.2470924 -2.3645992
-C 0.7319055 -1.1887924 -0.6074762
-H 0.7372741 -2.0693150 -1.2171584
-C 1.4097098 1.1779516 -0.5614237
-H 1.2558757 2.2245308 -0.7108458
-C 1.6010792 0.5835386 0.6748514
-H 2.0393988 1.2893564 1.5953212
-C -0.4748432 0.3115968 1.1617037
-C -0.5991762 -1.0130115 0.4342289
-C -2.0412534 0.5988051 -0.4917101
-H -0.2292118 0.3974901 2.2221834
-H -0.5521274 -1.7534926 1.2348396
-H -2.7788307 1.1427062 -1.0536902
-C -1.2585372 1.2562885 0.4425774
-H -1.4874713 2.3088279 0.8281529
-C -1.9437108 -0.8320409 -0.2919621
-H -1.9933645 -1.2244701 -1.2196737
-H -2.7759796 -1.3077464 0.5086293
-22
--388.096287533     xinge                    runpoint      95     runisomer      105     321.371
-C 1.8390983 -0.8319883 0.4951591
-H 1.8512738 -1.4105395 1.4026877
-H 2.7655414 -1.1669157 0.1569085
-C 0.7808933 0.1891551 -1.3825720
-H 0.5005208 0.2308120 -2.2956478
-C 0.7490623 -1.1925839 -0.5942802
-H 0.7388516 -2.1096665 -1.2846674
-C 1.4137066 1.1673832 -0.5598803
-H 1.2662463 2.2878555 -0.6534939
-C 1.5820496 0.5845801 0.6774795
-H 2.0286797 1.2864078 1.5765621
-C -0.4583107 0.3176140 1.1514753
-C -0.5899911 -1.0189892 0.4264657
-C -2.0432575 0.5946473 -0.4838544
-H -0.2402666 0.4023294 2.2036904
-H -0.5725438 -1.7483626 1.2494785
-H -2.7920002 1.1201840 -1.0839372
-C -1.2553463 1.2732641 0.4551043
-H -1.4658541 2.2618911 0.7722886
-C -1.9587059 -0.8257033 -0.2892857
-H -1.9880213 -1.2805145 -1.2850233
-H -2.7944578 -1.3161996 0.4869978
-22
--388.090607535     xinge                    runpoint      96     runisomer      105     310.437
-C 1.8350630 -0.8329877 0.4948689
-H 1.8415399 -1.4053840 1.3998356
-H 2.7770889 -1.1480081 0.1474002
-C 0.7789308 0.1896504 -1.3867217
-H 0.4570836 0.2209366 -2.2876076
-C 0.7654150 -1.1942378 -0.5808535
-H 0.7424860 -2.1394353 -1.3380708
-C 1.4154994 1.1570503 -0.5610352
-H 1.2819407 2.3375059 -0.5997191
-C 1.5635752 0.5879115 0.6834461
-H 2.0092181 1.2623270 1.5372034
-C -0.4401324 0.3236535 1.1409285
-C -0.5808069 -1.0244900 0.4190739
-C -2.0449394 0.5933599 -0.4744728
-H -0.2539427 0.4055313 2.1886777
-H -0.5933779 -1.7490244 1.2565148
-H -2.8034996 1.0944598 -1.1148824
-C -1.2539488 1.2885535 0.4670048
-H -1.4408387 2.2263034 0.7162545
-C -1.9740996 -0.8218691 -0.2858790
-H -1.9858501 -1.3453147 -1.3481063
-H -2.7976289 -1.3121413 0.4437652
-22
--388.080952983     xinge                    runpoint      97     runisomer      105     288.835
-C 1.8307432 -0.8358365 0.4945570
-H 1.8224858 -1.4058556 1.4062101
-H 2.8068212 -1.1241860 0.1271366
-C 0.7802966 0.1895344 -1.3849823
-H 0.3922717 0.2171879 -2.3389821
-C 0.7804426 -1.1945586 -0.5681996
-H 0.7490896 -2.1502592 -1.3689508
-C 1.4149713 1.1481420 -0.5650086
-H 1.3030242 2.3622828 -0.5519848
-C 1.5453994 0.5927998 0.6924120
-H 1.9833963 1.2215344 1.4836617
-C -0.4202668 0.3297549 1.1298893
-C -0.5719726 -1.0294889 0.4122029
-C -2.0465608 0.5952880 -0.4638691
-H -0.2692874 0.4066089 2.1814406
-H -0.6133387 -1.7540268 1.2545666
-H -2.8094545 1.0650255 -1.1422033
-C -1.2540466 1.2990805 0.4769354
-H -1.4181332 2.2341044 0.6697762
-C -1.9892567 -0.8214910 -0.2833252
-H -1.9867593 -1.4064075 -1.3910705
-H -2.7876895 -1.2969798 0.3829595
-22
--388.087058095     xinge                    runpoint      98     runisomer      105     301.876
-C 1.8270869 -0.8404914 0.4942474
-H 1.7961394 -1.4116358 1.4194752
-H 2.8443592 -1.0936539 0.1015345
-C 0.7838370 0.1889381 -1.3806816
-H 0.3203419 0.2179800 -2.4099911
-C 0.7936725 -1.1939620 -0.5569695
-H 0.7593282 -2.1393128 -1.3734019
-C 1.4122092 1.1412984 -0.5715870
-H 1.3285695 2.3578407 -0.5134383
-C 1.5268629 0.5980073 0.7032850
-H 1.9575880 1.1743248 1.4294646
-C -0.3985830 0.3359318 1.1184662
-C -0.5638090 -1.0339604 0.4059279
-C -2.0483462 0.6004172 -0.4523465
-H -0.2860832 0.4049309 2.1833877
-H -0.6310517 -1.7622540 1.2432233
-H -2.8076252 1.0328667 -1.1626789
-C -1.2556334 1.3036409 0.4843017
-H -1.3987519 2.2968605 0.6347565
-C -2.0032080 -0.8246980 -0.2826523
-H -1.9907322 -1.4562507 -1.4068784
-H -2.7713143 -1.2750910 0.3125957
-22
--388.092725741     xinge                    runpoint      99     runisomer      105     314.29
-C 1.8249967 -0.8468470 0.4941280
-H 1.7652452 -1.4210587 1.4349616
-H 2.8787417 -1.0557542 0.0765716
-C 0.7883361 0.1879170 -1.3765892
-H 0.2556226 0.2219873 -2.4685214
-C 0.8046953 -1.1926483 -0.5475869
-H 0.7735715 -2.1071518 -1.3506406
-C 1.4074344 1.1367647 -0.5803077
-H 1.3571509 2.3247003 -0.4872290
-C 1.5067663 0.6017013 0.7140807
-H 1.9439183 1.1381488 1.3966676
-C -0.3748913 0.3421542 1.1070922
-C -0.5565848 -1.0378615 0.4002392
-C -2.0504442 0.6083689 -0.4401666
-H -0.3046024 0.3998325 2.1922298
-H -0.6452110 -1.7731273 1.2232504
-H -2.7976910 1.0003535 -1.1746641
-C -1.2590967 1.3043697 0.4892499
-H -1.3778970 2.3886616 0.6059185
-C -2.0144695 -0.8308343 -0.2849048
-H -1.9975431 -1.4904200 -1.3941704
-H -2.7620779 -1.2551195 0.2460168
-22
--388.086390190     xinge                    runpoint      100     runisomer      105     302.334
-C 1.8250465 -0.8546654 0.4944898
-H 1.7329140 -1.4320608 1.4475433
-H 2.9018690 -1.0114653 0.0571732
-C 0.7930439 0.1864732 -1.3740836
-H 0.2065025 0.2281995 -2.4993864
-C 0.8131868 -1.1906105 -0.5402253
-H 0.7918620 -2.0575801 -1.3030457
-C 1.4009498 1.1344050 -0.5905865
-H 1.3871134 2.2680088 -0.4760909
-C 1.4838471 0.6022225 0.7229206
-H 1.9548412 1.1288288 1.4048296
-C -0.3490585 0.3483676 1.0963822
-C -0.5505001 -1.0411241 0.3950479
-C -2.0529175 0.6184936 -0.4275197
-H -0.3249947 0.3908448 2.2031373
-H -0.6547340 -1.7866402 1.1965322
-H -2.7812545 0.9708598 -1.1783068
-C -1.2646180 1.3040954 0.4919787
-H -1.3519065 2.4765350 0.5792683
-C -2.0212510 -0.8387635 -0.2911024
-H -2.0066511 -1.5063796 -1.3547448
-H -2.7780704 -1.2479770 0.1988997
-22
--388.089968580     xinge                    runpoint      101     runisomer      105     312.448
-C 1.8274241 -0.8635779 0.4955982
-H 1.7022678 -1.4429901 1.4532161
-H 2.9093223 -0.9629689 0.0466673
-C 0.7975427 0.1845872 -1.3737380
-H 0.1771247 0.2357646 -2.4973131
-C 0.8189409 -1.1874607 -0.5346345
-H 0.8138449 -1.9995456 -1.2379255
-C 1.3930910 1.1335307 -0.6018589
-H 1.4168726 2.1991984 -0.4817514
-C 1.4580841 0.5995749 0.7299762
-H 1.9881841 1.1434324 1.4491437
-C -0.3211213 0.3545146 1.0869199
-C -0.5456603 -1.0436563 0.3902068
-C -2.0557455 0.6299876 -0.4145348
-H -0.3468197 0.3778862 2.2108207
-H -0.6588812 -1.8032263 1.1657448
-H -2.7616015 0.9482606 -1.1755381
-C -1.2719518 1.3046225 0.4926313
-H -1.3203655 2.5400487 0.5536436
-C -2.0227215 -0.8476958 -0.3013253
-H -2.0171206 -1.5033632 -1.2933701
-H -2.8271156 -1.2579222 0.1784884
-22
--388.106516576     xinge                    runpoint      102     runisomer      105     350.413
-C 1.8319594 -0.8730995 0.4976197
-H 1.6761394 -1.4530392 1.4499223
-H 2.9002283 -0.9130924 0.0467179
-C 0.8015928 0.1822272 -1.3757265
-H 0.1692500 0.2439072 -2.4620076
-C 0.8218663 -1.1821101 -0.5298753
-H 0.8389074 -1.9505192 -1.1703992
-C 1.3841503 1.1326690 -0.6136708
-H 1.4456237 2.1382638 -0.5041656
-C 1.4306461 0.5949987 0.7369566
-H 2.0282168 1.1656647 1.5067182
-C -0.2913453 0.3605279 1.0791160
-C -0.5420642 -1.0453651 0.3855406
-C -2.0588731 0.6419807 -0.4013216
-H -0.3689462 0.3613188 2.2111645
-H -0.6572998 -1.8234167 1.1337935
-H -2.7430486 0.9362748 -1.1695905
-C -1.2805299 1.3068502 0.4914216
-H -1.2846808 2.5698284 0.5291511
-C -2.0199375 -0.8575248 -0.3141143
-H -2.0276734 -1.4837836 -1.2196278
-H -2.8959832 -1.2776253 0.1784649
-22
--388.109551662     xinge                    runpoint      103     runisomer      105     359.008
-C 1.8381570 -0.8826330 0.5006281
-H 1.6568311 -1.4624008 1.4377793
-H 2.8772381 -0.8648499 0.0572497
-C 0.8050849 0.1793263 -1.3799504
-H 0.1827017 0.2519247 -2.3968408
-C 0.8219231 -1.1728246 -0.5244345
-H 0.8668836 -1.9355735 -1.1218865
-C 1.3743028 1.1298267 -0.6256400
-H 1.4742595 2.1103135 -0.5416694
-C 1.4027104 0.5895897 0.7452308
-H 2.0602844 1.1825144 1.5583831
-C -0.2602522 0.3663232 1.0731692
-C -0.5396185 -1.0462063 0.3808891
-C -2.0622978 0.6535982 -0.3880562
-H -0.3897496 0.3418709 2.2019932
-H -0.6499745 -1.8473107 1.1031278
-H -2.7297340 0.9377155 -1.1637981
-C -1.2895604 1.3111679 0.4886914
-H -1.2469669 2.5629309 0.5062459
-C -2.0146657 -0.8678312 -0.3269401
-H -2.0371518 -1.4566231 -1.1517445
-H -2.9638507 -1.2967752 0.1885030
-22
--388.102748241     xinge                    runpoint      104     runisomer      105     345.579
-C 1.8452063 -0.8915087 0.5046476
-H 1.6459139 -1.4722813 1.4189965
-H 2.8468095 -0.8209585 0.0762415
-C 0.8081266 0.1757349 -1.3859032
-H 0.2140730 0.2593365 -2.3106461
-C 0.8190912 -1.1587989 -0.5176176
-H 0.8981981 -1.9688974 -1.1039922
-C 1.3636955 1.1240267 -0.6372526
-H 1.5044552 2.1278070 -0.5930906
-C 1.3751144 0.5840191 0.7553617
-H 2.0757191 1.1877037 1.5939833
-C -0.2286030 0.3717904 1.0690867
-C -0.5381724 -1.0462258 0.3761440
-C -2.0661803 0.6640424 -0.3750850
-H -0.4074564 0.3204950 2.1833135
-H -0.6371278 -1.8740538 1.0751918
-H -2.7241222 0.9538027 -1.1599254
-C -1.2981154 1.3176517 0.4848798
-H -1.2095722 2.5207919 0.4854448
-C -2.0081618 -0.8771121 -0.3366298
-H -2.0454659 -1.4398813 -1.1184483
-H -3.0156019 -1.3089857 0.2012180
-22
--388.108850815     xinge                    runpoint      105     runisomer      105     359.449
-C 1.8520158 -0.8990787 0.5096889
-H 1.6440651 -1.4847672 1.3975001
-H 2.8190431 -0.7831860 0.0997083
-C 0.8113366 0.1711700 -1.3922600
-H 0.2530944 0.2664541 -2.2227571
-C 0.8135731 -1.1417687 -0.5106355
-H 0.9313261 -2.0348711 -1.1056257
-C 1.3527355 1.1165692 -0.6478477
-H 1.5352053 2.1762128 -0.6581504
-C 1.3485459 0.5787369 0.7673804
-H 2.0703199 1.1791960 1.6093852
-C -0.1973644 0.3767885 1.0667212
-C -0.5375428 -1.0455751 0.3712692
-C -2.0708627 0.6727025 -0.3629561
-H -0.4205074 0.2982185 2.1573200
-H -0.6191704 -1.9016604 1.0502950
-H -2.7261643 0.9838141 -1.1570913
-C -1.3052514 1.3259851 0.4804686
-H -1.1746601 2.4500695 0.4672157
-C -2.0010514 -0.8837658 -0.3407260
-H -2.0537999 -1.4495713 -1.1431262
-H -3.0430293 -1.3117855 0.2123236
-22
--388.118297571     xinge                    runpoint      106     runisomer      105     379.343
-C 1.8574095 -0.9048239 0.5156935
-H 1.6510653 -1.5024091 1.3780877
-H 2.8053118 -0.7519081 0.1226803
-C 0.8161942 0.1651611 -1.3964822
-H 0.2787629 0.2755561 -2.1672756
-C 0.8058551 -1.1244515 -0.5051599
-H 0.9623271 -2.1062503 -1.1096315
-C 1.3420795 1.1097512 -0.6569157
-H 1.5625831 2.2292472 -0.7346090
-C 1.3237174 0.5741000 0.7810236
-H 2.0426769 1.1572560 1.6038777
-C -0.1676598 0.3811492 1.0658077
-C -0.5375299 -1.0444816 0.3662800
-C -2.0767715 0.6792402 -0.3522912
-H -0.4278943 0.2759800 2.1281677
-H -0.5967359 -1.9273467 1.0279440
-H -2.7337292 1.0252511 -1.1522274
-C -1.3101951 1.3351079 0.4759006
-H -1.1432395 2.3663979 0.4518036
-C -1.9937493 -0.8880604 -0.3398080
-H -2.0622835 -1.4786621 -1.2153625
-H -3.0422672 -1.3048833 0.2194209
-22
--388.108800546     xinge                    runpoint      107     runisomer      105     358.13
-C 1.8605654 -0.9083944 0.5224486
-H 1.6660754 -1.5273449 1.3649489
-H 2.8127610 -0.7267207 0.1415870
-C 0.8241567 0.1571678 -1.3962884
-H 0.2702385 0.2900556 -2.1754109
-C 0.7965117 -1.1088570 -0.5021476
-H 0.9873129 -2.1638223 -1.1061104
-C 1.3323649 1.1053450 -0.6641942
-H 1.5825758 2.2669135 -0.8178959
-C 1.3014026 0.5703664 0.7958232
-H 1.9937954 1.1239365 1.5794139
-C -0.1407302 0.3846794 1.0660243
-C -0.5379142 -1.0431981 0.3612015
-C -2.0842437 0.6835952 -0.3435990
-H -0.4293703 0.2544838 2.1013295
-H -0.5707554 -1.9482154 1.0073992
-H -2.7438711 1.0744171 -1.1416286
-C -1.3126011 1.3427660 0.4715406
-H -1.1132430 2.2989793 0.4388265
-C -1.9866729 -0.8913583 -0.3363266
-H -2.0691545 -1.5071735 -1.3040777
-H -3.0121839 -1.2892422 0.2212560
-22
--388.096567426     xinge                    runpoint      108     runisomer      105     328.169
-C 1.8614114 -0.9095832 0.5295939
-H 1.6881024 -1.5600594 1.3598965
-H 2.8394121 -0.7078672 0.1562554
-C 0.8343290 0.1471338 -1.3929479
-H 0.2349564 0.3082559 -2.2364203
-C 0.7861005 -1.0961842 -0.5018889
-H 1.0035866 -2.1978015 -1.0916694
-C 1.3240716 1.1043473 -0.6695770
-H 1.5925478 2.2786558 -0.9026721
-C 1.2823129 0.5675915 0.8110247
-H 1.9282480 1.0838600 1.5416907
-C -0.1178969 0.3871769 1.0670694
-C -0.5384724 -1.0419312 0.3560304
-C -2.0934235 0.6859403 -0.3371563
-H -0.4253926 0.2341803 2.0823745
-H -0.5424742 -1.9619592 0.9881578
-H -2.7540199 1.1271410 -1.1224264
-C -1.3126243 1.3461216 0.4676843
-H -1.0790393 2.2827247 0.4270275
-C -1.9800635 -0.8944753 -0.3322774
-H -2.0726976 -1.5215149 -1.3849737
-H -2.9544922 -1.2670678 0.2177315
-22
--388.094079661     xinge                    runpoint      109     runisomer      105     319.755
-C 1.8605129 -0.9083493 0.5368070
-H 1.7162584 -1.5984461 1.3613974
-H 2.8756828 -0.6966391 0.1691206
-C 0.8444606 0.1355464 -1.3897189
-H 0.1976596 0.3237603 -2.3148066
-C 0.7751357 -1.0871509 -0.5042985
-H 1.0095147 -2.2041267 -1.0662380
-C 1.3174625 1.1071265 -0.6731395
-H 1.5912985 2.2606628 -0.9838567
-C 1.2667606 0.5654244 0.8253537
-H 1.8569166 1.0462808 1.5030361
-C -0.1005216 0.3884291 1.0687638
-C -0.5389899 -1.0407905 0.3507223
-C -2.1042480 0.6865822 -0.3329970
-H -0.4167033 0.2154196 2.0753423
-H -0.5133923 -1.9673863 0.9702430
-H -2.7626611 1.1794313 -1.0933496
-C -1.3102626 1.3445783 0.4645089
-H -1.0387596 2.3248861 0.4155303
-C -1.9737521 -0.8974714 -0.3289136
-H -2.0720926 -1.5163105 -1.4448952
-H -2.8755190 -1.2423910 0.2109249
-22
--388.089385435     xinge                    runpoint      110     runisomer      105     305.538
-C 1.8586185 -0.9048552 0.5439615
-H 1.7495569 -1.6380770 1.3653748
-H 2.9102734 -0.6943532 0.1828702
-C 0.8531200 0.1230350 -1.3887741
-H 0.1754006 0.3315542 -2.3851048
-C 0.7640757 -1.0821765 -0.5091055
-H 1.0042534 -2.1821605 -1.0314010
-C 1.3125420 1.1134647 -0.6751958
-H 1.5788835 2.2139069 -1.0570494
-C 1.2543484 0.5629269 0.8368164
-H 1.7988044 1.0267287 1.4846412
-C -0.0898998 0.3882213 1.0711093
-C -0.5392718 -1.0397518 0.3452078
-C -2.1164634 0.6858913 -0.3309219
-H -0.4038109 0.1987156 2.0814042
-H -0.4851369 -1.9646539 0.9543038
-H -2.7695649 1.2279811 -1.0549147
-C -1.3048786 1.3404834 0.4620051
-H -0.9996997 2.3965963 0.4050797
-C -1.9669074 -0.8998728 -0.3272984
-H -2.0672506 -1.4907553 -1.4774914
-H -2.7891602 -1.2220172 0.2071614
-22
--388.074329270     xinge                    runpoint      111     runisomer      105     270.583
-C 1.8563509 -0.8994244 0.5510932
-H 1.7865198 -1.6735949 1.3672343
-H 2.9344079 -0.7013886 0.1990107
-C 0.8598390 0.1102816 -1.3909287
-H 0.1755355 0.3292191 -2.4349491
-C 0.7533070 -1.0813714 -0.5159054
-H 0.9877687 -2.1345437 -0.9901356
-C 1.3090604 1.1225059 -0.6762255
-H 1.5566869 2.1440944 -1.1191070
-C 1.2445742 0.5591421 0.8435326
-H 1.7716337 1.0401234 1.5067842
-C -0.0870820 0.3863708 1.0742598
-C -0.5391449 -1.0386510 0.3394059
-C -2.1296035 0.6842817 -0.3304654
-H -0.3868533 0.1848746 2.0986641
-H -0.4593254 -1.9552263 0.9415585
-H -2.7757560 1.2705316 -1.0092787
-C -1.2959050 1.3362295 0.4600320
-H -0.9703604 2.4667673 0.3968873
-C -1.9580168 -0.9008419 -0.3286905
-H -2.0585060 -1.4462633 -1.4799995
-H -2.7173606 -1.2156268 0.2184285
-22
--388.071469310     xinge                    runpoint      112     runisomer      105     264.671
-C 1.8541231 -0.8924508 0.5582659
-H 1.8249876 -1.7002156 1.3636103
-H 2.9431248 -0.7169515 0.2176421
-C 0.8646718 0.0980012 -1.3962075
-H 0.2001640 0.3159523 -2.4593075
-C 0.7430965 -1.0843220 -0.5241105
-H 0.9613704 -2.0693535 -0.9475999
-C 1.3065399 1.1326835 -0.6766577
-H 1.5277862 2.0631466 -1.1695823
-C 1.2383331 0.5545188 0.8457332
-H 1.7721348 1.0837686 1.5653862
-C -0.0926581 0.3827654 1.0784276
-C -0.5384552 -1.0372063 0.3332468
-C -2.1429911 0.6821783 -0.3309133
-H -0.3659443 0.1748605 2.1231191
-H -0.4374437 -1.9415370 0.9335499
-H -2.7832964 1.3060456 -0.9598272
-C -1.2833136 1.3329929 0.4583731
-H -0.9553068 2.5171451 0.3917692
-C -1.9459061 -0.8995893 -0.3340984
-H -2.0464098 -1.3857539 -1.4523906
-H -2.6783398 -1.2313165 0.2560326
-22
--388.088588287     xinge                    runpoint      113     runisomer      105     304.584
-C 1.8521396 -0.8843364 0.5654867
-H 1.8622617 -1.7147032 1.3531977
-H 2.9352735 -0.7392221 0.2376172
-C 0.8679021 0.0868481 -1.4042279
-H 0.2486828 0.2918945 -2.4571037
-C 0.7335072 -1.0896619 -0.5328137
-H 0.9288083 -2.0046707 -0.9127194
-C 1.3043353 1.1417497 -0.6765603
-H 1.4970995 1.9901973 -1.2129028
-C 1.2371943 0.5506624 0.8453593
-H 1.7824036 1.1401216 1.6366213
-C -0.1065305 0.3774020 1.0837560
-C -0.5370656 -1.0350892 0.3267106
-C -2.1558027 0.6799708 -0.3314087
-H -0.3417070 0.1694897 2.1500872
-H -0.4207683 -1.9263423 0.9317029
-H -2.7948117 1.3345468 -0.9104365
-C -1.2675503 1.3310677 0.4567598
-H -0.9557554 2.5392702 0.3902229
-C -1.9312898 -0.8960087 -0.3429176
-H -2.0317346 -1.3141188 -1.3989179
-H -2.6682200 -1.2675002 0.3159929
-22
--388.100086524     xinge                    runpoint      114     runisomer      105     333.179
-C 1.8503753 -0.8754565 0.5726727
-H 1.8954212 -1.7158420 1.3368886
-H 2.9134631 -0.7655983 0.2566512
-C 0.8699499 0.0772958 -1.4143176
-H 0.3182647 0.2580606 -2.4308168
-C 0.7243609 -1.0948211 -0.5407206
-H 0.8967149 -1.9709797 -0.8986074
-C 1.3018129 1.1473348 -0.6755845
-H 1.4699378 1.9465481 -1.2579439
-C 1.2417098 0.5488952 0.8441197
-H 1.7889139 1.1935735 1.6999647
-C -0.1278157 0.3704106 1.0902297
-C -0.5348886 -1.0320220 0.3198717
-C -2.1671926 0.6780098 -0.3311013
-H -0.3155787 0.1691765 2.1753867
-H -0.4103112 -1.9118572 0.9367570
-H -2.8126942 1.3565026 -0.8645166
-C -1.2493613 1.3303052 0.4549113
-H -0.9709223 2.5302627 0.3925994
-C -1.9160689 -0.8904138 -0.3527036
-H -2.0159489 -1.2397145 -1.3325575
-H -2.6685321 -1.3144182 0.3806547
-22
--388.097662401     xinge                    runpoint      115     runisomer      105     330.159
-C 1.8485297 -0.8661384 0.5796568
-H 1.9216543 -1.7046303 1.3176299
-H 2.8840729 -0.7930204 0.2713652
-C 0.8714481 0.0695489 -1.4253609
-H 0.4027805 0.2167279 -2.3890047
-C 0.7155893 -1.0975238 -0.5467712
-H 0.8704572 -1.9936715 -0.9151694
-C 1.2986625 1.1482038 -0.6736509
-H 1.4487070 1.9417954 -1.3095577
-C 1.2512823 0.5498867 0.8430088
-H 1.7857634 1.2351512 1.7440212
-C -0.1549900 0.3620274 1.0976563
-C -0.5319276 -1.0278623 0.3129335
-C -2.1764371 0.6766244 -0.3292826
-H -0.2897739 0.1738351 2.1960361
-H -0.4068067 -1.8990479 0.9482674
-H -2.8381771 1.3719384 -0.8241781
-C -1.2296844 1.3303025 0.4525728
-H -0.9986455 2.4913758 0.3991495
-C -1.9016413 -0.8827043 -0.3598870
-H -2.0021084 -1.1757112 -1.2810584
-H -2.6647128 -1.3624538 0.4334542
-22
--388.097844497     xinge                    runpoint      116     runisomer      105     330.107
-C 1.8460633 -0.8565924 0.5862003
-H 1.9385885 -1.6842446 1.3001144
-H 2.8564425 -0.8184898 0.2776018
-C 0.8734025 0.0635271 -1.4353621
-H 0.4910706 0.1719223 -2.3516634
-C 0.7076972 -1.0984903 -0.5511830
-H 0.8483711 -2.0617581 -0.9568958
-C 1.2949653 1.1448523 -0.6716260
-H 1.4320030 1.9670623 -1.3605780
-C 1.2647096 0.5538613 0.8425551
-H 1.7715634 1.2605122 1.7634710
-C -0.1861988 0.3525550 1.1057015
-C -0.5282925 -1.0226324 0.3062369
-C -2.1830360 0.6761459 -0.3254658
-H -0.2669940 0.1829111 2.2105396
-H -0.4106586 -1.8874837 0.9644721
-H -2.8707587 1.3798445 -0.7899655
-C -1.2095921 1.3303375 0.4495541
-H -1.0353780 2.4292739 0.4099722
-C -1.8885908 -0.8724498 -0.3608065
-H -1.9944146 -1.1359371 -1.2802386
-H -2.6500621 -1.4052431 0.4645325
-22
--388.101978845     xinge                    runpoint      117     runisomer      105     340.231
-C 1.8424213 -0.8468799 0.5919783
-H 1.9446335 -1.6595230 1.2900767
-H 2.8397487 -0.8397586 0.2715111
-C 0.8770563 0.0589664 -1.4413559
-H 0.5688445 0.1284303 -2.3513676
-C 0.7013720 -1.1002052 -0.5549504
-H 0.8260951 -2.1425222 -1.0088938
-C 1.2909307 1.1385474 -0.6707955
-H 1.4174723 2.0060431 -1.3981334
-C 1.2806437 0.5607885 0.8430040
-H 1.7472276 1.2680598 1.7564489
-C -0.2195595 0.3423328 1.1139564
-C -0.5241597 -1.0164974 0.3002224
-C -2.1867387 0.6768854 -0.3193768
-H -0.2500125 0.1954915 2.2188792
-H -0.4218374 -1.8758475 0.9826579
-H -2.9082956 1.3783626 -0.7612266
-C -1.1902532 1.3290767 0.4457419
-H -1.0761133 2.3596109 0.4249727
-C -1.8773317 -0.8599858 -0.3547910
-H -1.9938260 -1.1226805 -1.3363022
-H -2.6228347 -1.4389231 0.4695328
-22
--388.105982825     xinge                    runpoint      118     runisomer      105     351.712
-C 1.8374481 -0.8369769 0.5965674
-H 1.9392166 -1.6355146 1.2928688
-H 2.8379732 -0.8557349 0.2514155
-C 0.8828799 0.0557284 -1.4415476
-H 0.6305186 0.0878884 -2.4084827
-C 0.6970326 -1.1044185 -0.5587957
-H 0.8015896 -2.2111906 -1.0590824
-C 1.2867444 1.1304614 -0.6720656
-H 1.4036672 2.0453096 -1.4125054
-C 1.2978080 0.5704538 0.8443273
-H 1.7152308 1.2584059 1.7238530
-C -0.2533705 0.3317043 1.1219883
-C -0.5197347 -1.0097065 0.2953499
-C -2.1875135 0.6790456 -0.3109344
-H -0.2412576 0.2104384 2.2222727
-H -0.4397865 -1.8627617 0.9998440
-H -2.9476402 1.3655773 -0.7367348
-C -1.1727975 1.3243994 0.4410834
-H -1.1154468 2.3092358 0.4442184
-C -1.8684577 -0.8464973 -0.3447516
-H -1.9963590 -1.1264584 -1.4166519
-H -2.5839195 -1.4611442 0.4477082
-22
--388.111909229     xinge                    runpoint      119     runisomer      105     367.399
-C 1.8316035 -0.8269568 0.5995233
-H 1.9227451 -1.6152389 1.3113912
-H 2.8473357 -0.8662729 0.2191735
-C 0.8901287 0.0537739 -1.4378394
-H 0.6842342 0.0488243 -2.5018138
-C 0.6948422 -1.1118216 -0.5629929
-H 0.7748865 -2.2551572 -1.1003626
-C 1.2825710 1.1215366 -0.6757234
-H 1.3900401 2.0762654 -1.3991808
-C 1.3150338 0.5823708 0.8460794
-H 1.6798962 1.2353477 1.6706424
-C -0.2862133 0.3209841 1.1294049
-C -0.5152529 -1.0025272 0.2920016
-C -2.1855125 0.6826387 -0.3002358
-H -0.2424954 0.2265355 2.2227751
-H -0.4634230 -1.8474926 1.0134873
-H -2.9854148 1.3403874 -0.7151940
-C -1.1580348 1.3144241 0.4355175
-H -1.1504573 2.3039998 0.4687724
-C -1.8623794 -0.8330322 -0.3337649
-H -1.9977066 -1.1376639 -1.4891277
-H -2.5361751 -1.4709497 0.4010503
-22
--388.118509767     xinge                    runpoint      120     runisomer      105     383.36
-C 1.8257206 -0.8171397 0.6005679
-H 1.8963634 -1.5980344 1.3444763
-H 2.8592661 -0.8717484 0.1796091
-C 0.8980092 0.0527634 -1.4335116
-H 0.7378780 0.0113666 -2.5954059
-C 0.6948036 -1.1224709 -0.5675583
-H 0.7469551 -2.2691681 -1.1288301
-C 1.2785806 1.1125670 -0.6815397
-H 1.3765596 2.0941029 -1.3577421
-C 1.3311604 0.5955415 0.8471015
-H 1.6484090 1.2085533 1.6091958
-C -0.3169584 0.3104195 1.1359062
-C -0.5109744 -0.9951870 0.2904177
-C -2.1810514 0.6874399 -0.2875435
-H -0.2546689 0.2426533 2.2227316
-H -0.4912333 -1.8303336 1.0219883
-H -3.0186598 1.3030579 -0.6955331
-C -1.1463708 1.2998122 0.4290378
-H -1.1812109 2.3417850 0.4999982
-C -1.8590529 -0.8201284 -0.3238521
-H -1.9953443 -1.1501544 -1.5367532
-H -2.4850685 -1.4697670 0.3347834
-22
--388.116429729     xinge                    runpoint      121     runisomer      105     376.846
-C 1.8205838 -0.8080418 0.5997181
-H 1.8618235 -1.5801222 1.3871104
-H 2.8653326 -0.8728456 0.1386485
-C 0.9061547 0.0520808 -1.4308439
-H 0.7936501 -0.0227303 -2.6657826
-C 0.6968134 -1.1360493 -0.5724050
-H 0.7191760 -2.2520979 -1.1424267
-C 1.2749337 1.1041950 -0.6889095
-H 1.3635202 2.0972319 -1.2909231
-C 1.3449284 0.6082160 0.8452891
-H 1.6313204 1.1961191 1.5622604
-C -0.3447256 0.3001806 1.1413258
-C -0.5071719 -0.9878579 0.2906802
-C -2.1746003 0.6930136 -0.2732464
-H -0.2779059 0.2578572 2.2241637
-H -0.5214701 -1.8126555 1.0249197
-H -3.0453002 1.2553710 -0.6770772
-C -1.1380822 1.2834848 0.4218862
-H -1.2071392 2.3954754 0.5370980
-C -1.8578771 -0.8077416 -0.3165010
-H -1.9880786 -1.1600907 -1.5530498
-H -2.4400102 -1.4634953 0.2586864
-22
--388.102099112     xinge                    runpoint      122     runisomer      105     343.337
-C 1.8166864 -0.8001958 0.5972374
-H 1.8214898 -1.5568944 1.4323688
-H 2.8600794 -0.8704820 0.1017127
-C 0.9144361 0.0510274 -1.4310380
-H 0.8506804 -0.0515716 -2.7022268
-C 0.7006699 -1.1519279 -0.5773685
-H 0.6931825 -2.2062946 -1.1407072
-C 1.2717568 1.0967954 -0.6969314
-H 1.3515100 2.0878843 -1.2044296
-C 1.3552805 0.6185262 0.8384656
-H 1.6381370 1.2171196 1.5532322
-C -0.3688327 0.2903952 1.1456428
-C -0.5041234 -0.9806637 0.2927261
-C -2.1667639 0.6987711 -0.2578257
-H -0.3116509 0.2714422 2.2281992
-H -0.5523703 -1.7966808 1.0229655
-H -3.0644637 1.2004620 -0.6596274
-C -1.1333194 1.2682862 0.4145485
-H -1.2265234 2.4397604 0.5772922
-C -1.8577060 -0.7952210 -0.3130861
-H -1.9753929 -1.1647375 -1.5370567
-H -2.4145417 -1.4640109 0.1869098
-22
--388.096734612     xinge                    runpoint      123     runisomer      105     330.526
-C 1.8141837 -0.7940152 0.5934995
-H 1.7782271 -1.5249928 1.4735673
-H 2.8416716 -0.8657394 0.0728743
-C 0.9228147 0.0489530 -1.4346642
-H 0.9070838 -0.0736576 -2.7012839
-C 0.7060984 -1.1690336 -0.5821071
-H 0.6707080 -2.1393038 -1.1258476
-C 1.2691158 1.0902639 -0.7044912
-H 1.3414430 2.0736074 -1.1069089
-C 1.3621156 0.6263408 0.8266629
-H 1.6676732 1.2700741 1.5801649
-C -0.3887567 0.2811934 1.1489537
-C -0.5020932 -0.9737234 0.2963845
-C -2.1582710 0.7040360 -0.2418469
-H -0.3548492 0.2828648 2.2347550
-H -0.5823171 -1.7850014 1.0175682
-H -3.0765932 1.1424225 -0.6434454
-C -1.1319555 1.2561238 0.4076412
-H -1.2379632 2.4605063 0.6174421
-C -1.8573693 -0.7818176 -0.3145188
-H -1.9570790 -1.1619033 -1.4913039
-H -2.4206229 -1.4837097 0.1317395
-22
--388.106885456     xinge                    runpoint      124     runisomer      105     353.044
-C 1.8129263 -0.7897300 0.5888981
-H 1.7351217 -1.4832208 1.5056022
-H 2.8117852 -0.8598304 0.0544751
-C 0.9313150 0.0453696 -1.4418819
-H 0.9607228 -0.0879922 -2.6638567
-C 0.7127978 -1.1855214 -0.5858674
-H 0.6530753 -2.0678945 -1.1051910
-C 1.2670071 1.0839382 -0.7104448
-H 1.3344389 2.0674391 -1.0085906
-C 1.3661198 0.6331540 0.8119080
-H 1.7095729 1.3341958 1.6185706
-C -0.4041254 0.2727442 1.1514365
-C -0.5013141 -0.9672040 0.3014273
-C -2.1499546 0.7081283 -0.2259469
-H -0.4060547 0.2916667 2.2425841
-H -0.6099047 -1.7798885 1.0103631
-H -3.0832501 1.0857382 -0.6291250
-C -1.1335493 1.2481632 0.4018544
-H -1.2408439 2.4520208 0.6548275
-C -1.8566103 -0.7678466 -0.3204766
-H -1.9331871 -1.1500981 -1.4220881
-H -2.4579356 -1.5219007 0.0947433
-22
--388.111109497     xinge                    runpoint      125     runisomer      105     362.598
-C 1.8124766 -0.7873590 0.5838219
-H 1.6951495 -1.4325965 1.5255364
-H 2.7754932 -0.8540880 0.0468371
-C 0.9400127 0.0400293 -1.4523952
-H 1.0095254 -0.0942783 -2.5954673
-C 0.7205553 -1.1985588 -0.5872709
-H 0.6400855 -2.0208918 -1.0936931
-C 1.2653944 1.0770781 -0.7139701
-H 1.3313127 2.0818630 -0.9175535
-C 1.3679423 0.6402412 0.7960570
-H 1.7540564 1.3907145 1.6469901
-C -0.4147253 0.2652731 1.1533043
-C -0.5019704 -0.9613684 0.3076225
-C -2.1427204 0.7104292 -0.2108168
-H -0.4634433 0.2974277 2.2496558
-H -0.6339359 -1.7825918 1.0025565
-H -3.0866030 1.0346791 -0.6173485
-C -1.1373966 1.2450513 0.3979219
-H -1.2352365 2.4139525 0.6873461
-C -1.8560728 -0.7546631 -0.3294399
-H -1.9042493 -1.1297760 -1.3417706
-H -2.5142771 -1.5639223 0.0696056
-22
--388.100838374     xinge                    runpoint      126     runisomer      105     337.815
-C 1.8121385 -0.7866985 0.5786630
-H 1.6608786 -1.3761076 1.5328641
-H 2.7410846 -0.8499363 0.0480490
-C 0.9489947 0.0329910 -1.4651152
-H 1.0520678 -0.0935093 -2.5099687
-C 0.7292674 -1.2055128 -0.5849127
-H 0.6298578 -2.0258099 -1.1070039
-C 1.2642690 1.0698182 -0.7148121
-H 1.3319048 2.1176812 -0.8371722
-C 1.3679639 0.6480978 0.7801903
-H 1.7949277 1.4294027 1.6541025
-C -0.4205230 0.2590530 1.1547634
-C -0.5042024 -0.9565739 0.3147818
-C -2.1374686 0.7104343 -0.1971469
-H -0.5247988 0.2997687 2.2537328
-H -0.6534050 -1.7929309 0.9945582
-H -3.0887507 0.9928212 -0.6086068
-C -1.1426562 1.2469312 0.3965303
-H -1.2218363 2.3506277 0.7137931
-C -1.8564091 -0.7432943 -0.3390494
-H -1.8714768 -1.1058068 -1.2728015
-H -2.5762735 -1.5947087 0.0504745
-22
--388.086621321     xinge                    runpoint      127     runisomer      105     299.461
-C 1.8110682 -0.7873405 0.5737571
-H 1.6341406 -1.3183495 1.5297598
-H 2.7187942 -0.8487456 0.0544169
-C 0.9582228 0.0246967 -1.4775700
-H 1.0891178 -0.0889558 -2.4362441
-C 0.7386537 -1.2065522 -0.5790094
-H 0.6224348 -2.0785197 -1.1422930
-C 1.2636462 1.0632884 -0.7130893
-H 1.3351538 2.1626387 -0.7686698
-C 1.3664173 0.6566914 0.7648958
-H 1.8285565 1.4459562 1.6354103
-C -0.4216627 0.2543742 1.1559734
-C -0.5081044 -0.9532353 0.3227535
-C -2.1349693 0.7078236 -0.1855404
-H -0.5875612 0.2983985 2.2529392
-H -0.6674995 -1.8093890 0.9860607
-H -3.0911776 0.9627631 -0.6030050
-C -1.1484997 1.2532159 0.3981310
-H -1.2020472 2.2729777 0.7347968
-C -1.8579431 -0.7338007 -0.3463404
-H -1.8360117 -1.0882851 -1.2468020
-H -2.6345398 -1.6054303 0.0338573
-22
--388.068946431     xinge                    runpoint      128     runisomer      105     255.237
-C 1.8085977 -0.7887439 0.5692096
-H 1.6156974 -1.2649698 1.5211333
-H 2.7171646 -0.8515138 0.0624211
-C 0.9673776 0.0158781 -1.4860814
-H 1.1252481 -0.0858270 -2.4159952
-C 0.7481804 -1.2040559 -0.5711654
-H 0.6208138 -2.1500664 -1.1811312
-C 1.2635055 1.0587405 -0.7090460
-H 1.3398338 2.2018336 -0.7139445
-C 1.3634891 0.6657175 0.7505218
-H 1.8528063 1.4394234 1.5902937
-C -0.4184400 0.2515006 1.1570355
-C -0.5136892 -0.9517586 0.3313915
-C -2.1357007 0.7025788 -0.1764041
-H -0.6489288 0.2931721 2.2461745
-H -0.6756577 -1.8296112 0.9764945
-H -3.0945343 0.9460157 -0.6002338
-C -1.1542938 1.2622167 0.4026653
-H -1.1779660 2.2021158 0.7547167
-C -1.8608671 -0.7261221 -0.3495675
-H -1.7977562 -1.0838062 -1.2819609
-H -2.6830831 -1.5923683 0.0175135
-22
--388.060945617     xinge                    runpoint      129     runisomer      105     236.667
-C 1.8046534 -0.7903662 0.5647181
-H 1.6051379 -1.2217203 1.5138598
-H 2.7381544 -0.8584832 0.0714531
-C 0.9762156 0.0070574 -1.4889899
-H 1.1641122 -0.0863970 -2.4662397
-C 0.7573673 -1.2001187 -0.5627727
-H 0.6274391 -2.2157907 -1.2081512
-C 1.2637771 1.0569691 -0.7030196
-H 1.3450079 2.2250544 -0.6753975
-C 1.3593417 0.6747042 0.7372565
-H 1.8668105 1.4113860 1.5211733
-C -0.4112559 0.2506270 1.1579969
-C -0.5208631 -0.9524826 0.3405073
-C -2.1397741 0.6950670 -0.1698769
-H -0.7060353 0.2841426 2.2333179
-H -0.6776749 -1.8510753 0.9655292
-H -3.0987135 0.9429955 -0.5996769
-C -1.1597519 1.2712368 0.4094107
-H -1.1515922 2.1677572 0.7825312
-C -1.8651871 -0.7210845 -0.3501095
-H -1.7576320 -1.0857182 -1.3599675
-H -2.7179699 -1.5549158 -0.0001228
-22
--388.073742294     xinge                    runpoint      130     runisomer      105     267.304
-C 1.7998401 -0.7918029 0.5597105
-H 1.6013318 -1.1930543 1.5144223
-H 2.7756092 -0.8690208 0.0843321
-C 0.9851488 -0.0016566 -1.4887603
-H 1.2012767 -0.0878423 -2.5549553
-C 0.7659074 -1.1959723 -0.5546027
-H 0.6430633 -2.2622172 -1.2156303
-C 1.2643533 1.0582537 -0.6954903
-H 1.3500798 2.2277072 -0.6550277
-C 1.3540259 0.6829370 0.7250623
-H 1.8718530 1.3668520 1.4344851
-C -0.4005740 0.2518366 1.1588500
-C -0.5294377 -0.9556085 0.3498417
-C -2.1469682 0.6859901 -0.1658574
-H -0.7561464 0.2716151 2.2152303
-H -0.6737970 -1.8716915 0.9534007
-H -3.1030624 0.9531006 -0.6005628
-C -1.1649754 1.2783338 0.4175878
-H -1.1237816 2.1878482 0.8249045
-C -1.8706281 -0.7196496 -0.3505111
-H -1.7190753 -1.0834646 -1.4488523
-H -2.7369510 -1.4949564 -0.0200452
-22
--388.090154860     xinge                    runpoint      131     runisomer      105     307.964
-C 1.7950741 -0.7928836 0.5538383
-H 1.6032738 -1.1807412 1.5254401
-H 2.8189801 -0.8818769 0.1048016
-C 0.9947618 -0.0100890 -1.4883804
-H 1.2301037 -0.0874844 -2.6431691
-C 0.7736176 -1.1923206 -0.5470550
-H 0.6673457 -2.2831787 -1.2007931
-C 1.2650782 1.0623913 -0.6871456
-H 1.3547752 2.2098704 -0.6539882
-C 1.3472646 0.6892687 0.7134770
-H 1.8736813 1.3166125 1.3429878
-C -0.3868878 0.2551006 1.1595376
-C -0.5391490 -0.9611513 0.3590777
-C -2.1568320 0.6762346 -0.1640867
-H -0.7968219 0.2561644 2.1936156
-H -0.6647220 -1.8901890 0.9410131
-H -3.1066250 0.9748503 -0.6020914
-C -1.1702032 1.2841565 0.4273100
-H -1.0957504 2.2478847 0.8758040
-C -1.8767598 -0.7220694 -0.3525150
-H -1.6857306 -1.0714724 -1.5264901
-H -2.7402655 -1.4174833 -0.0424321
-22
--388.093312084     xinge                    runpoint      132     runisomer      105     316.468
-C 1.7911598 -0.7936703 0.5473200
-H 1.6105324 -1.1835131 1.5438966
-H 2.8580598 -0.8955711 0.1350342
-C 1.0053825 -0.0178500 -1.4893856
-H 1.2469506 -0.0845818 -2.7082799
-C 0.7803928 -1.1896107 -0.5403698
-H 0.6993805 -2.2766048 -1.1635677
-C 1.2657456 1.0686961 -0.6788818
-H 1.3592021 2.1760571 -0.6724420
-C 1.3382221 0.6920163 0.7015466
-H 1.8850288 1.2785526 1.2665124
-C -0.3707093 0.2603043 1.1599517
-C -0.5496721 -0.9689145 0.3678697
-C -2.1687246 0.6667628 -0.1641961
-H -0.8259923 0.2386204 2.1708290
-H -0.6515154 -1.9062378 0.9298479
-H -3.1084109 1.0060601 -0.6035258
-C -1.1756280 1.2904417 0.4391338
-H -1.0704219 2.3192299 0.9226238
-C -1.8829261 -0.7277909 -0.3570510
-H -1.6602039 -1.0486863 -1.5816635
-H -2.7327661 -1.3318952 -0.0660006
-22
--388.083763235     xinge                    runpoint      133     runisomer      105     294.982
-C 1.7886272 -0.7943622 0.5408468
-H 1.6228473 -1.1980596 1.5629985
-H 2.8854753 -0.9086626 0.1748943
-C 1.0171091 -0.0244667 -1.4922248
-H 1.2507774 -0.0794447 -2.7402697
-C 0.7861829 -1.1880855 -0.5346843
-H 0.7378721 -2.2436226 -1.1059159
-C 1.2661017 1.0759782 -0.6717245
-H 1.3639959 2.1358516 -0.7096174
-C 1.3259489 0.6897029 0.6885971
-H 1.9201678 1.2692174 1.2226525
-C -0.3525585 0.2672703 1.1599352
-C -0.5606472 -0.9785167 0.3758854
-C -2.1818443 0.6585411 -0.1657220
-H -0.8419747 0.2200121 2.1496134
-H -0.6354796 -1.9203098 0.9217276
-H -3.1076282 1.0440451 -0.6042958
-C -1.1814803 1.2982215 0.4532623
-H -1.0509078 2.3807343 0.9562444
-C -1.8880007 -0.7355870 -0.3647193
-H -1.6441938 -1.0163306 -1.6093842
-H -2.7265975 -1.2526517 -0.0872095
-22
--388.080007400     xinge                    runpoint      134     runisomer      105     286.154
-C 1.7877312 -0.7951876 0.5352468
-H 1.6394880 -1.2204316 1.5756892
-H 2.8972992 -0.9198827 0.2222984
-C 1.0298953 -0.0295119 -1.4968076
-H 1.2419585 -0.0727479 -2.7358423
-C 0.7910042 -1.1876436 -0.5299535
-H 0.7811299 -2.1899843 -1.0325247
-C 1.2658636 1.0826244 -0.6667069
-H 1.3703745 2.1034344 -0.7642254
-C 1.3108563 0.6825584 0.6755858
-H 1.9774389 1.2865655 1.2103311
-C -0.3329655 0.2757669 1.1592936
-C -0.5717007 -0.9894499 0.3828359
-C -2.1952989 0.6524746 -0.1681426
-H -0.8434590 0.2014825 2.1327708
-H -0.6180068 -1.9332739 0.9184375
-H -3.1038283 1.0858497 -0.6040896
-C -1.1880620 1.3076788 0.4694764
-H -1.0394200 2.4212353 0.9725052
-C -1.8905040 -0.7439632 -0.3759996
-H -1.6387614 -0.9766268 -1.6079171
-H -2.7394700 -1.1957199 -0.1009487
-22
--388.089213141     xinge                    runpoint      135     runisomer      105     309.039
-C 1.7884733 -0.7963141 0.5312443
-H 1.6589796 -1.2470079 1.5770654
-H 2.8931159 -0.9282195 0.2737633
-C 1.0435876 -0.0326907 -1.5027463
-H 1.2217475 -0.0652590 -2.6960925
-C 0.7949323 -1.1874768 -0.5257804
-H 0.8272852 -2.1300160 -0.9525173
-C 1.2648003 1.0871291 -0.6646988
-H 1.3796658 2.0918252 -0.8348907
-C 1.2947239 0.6721943 0.6645539
-H 2.0388936 1.3138882 1.2149588
-C -0.3124650 0.2855226 1.1578247
-C -0.5824514 -1.0011799 0.3885018
-C -2.2082050 0.6493313 -0.1709107
-H -0.8294535 0.1841932 2.1227633
-H -0.6004781 -1.9458005 0.9212811
-H -3.0969717 1.1285309 -0.6029232
-C -1.1956893 1.3185023 0.4873379
-H -1.0372551 2.4360834 0.9704913
-C -1.8897264 -0.7519872 -0.3909612
-H -1.6442786 -0.9323630 -1.5780548
-H -2.7811617 -1.1691569 -0.1048062
-22
--388.103929534     xinge                    runpoint      136     runisomer      105     345.674
-C 1.7905864 -0.7977916 0.5293688
-H 1.6791871 -1.2749788 1.5652190
-H 2.8761907 -0.9330229 0.3248679
-C 1.0579183 -0.0338873 -1.5092835
-H 1.1922714 -0.0577613 -2.6275590
-C 0.7980153 -1.1857021 -0.5213146
-H 0.8753862 -2.0905031 -0.8801885
-C 1.2628569 1.0889941 -0.6663904
-H 1.3921111 2.1025951 -0.9189398
-C 1.2792312 0.6601572 0.6571408
-H 2.0874692 1.3367908 1.2242671
-C -0.2915974 0.2962562 1.1553576
-C -0.5925063 -1.0132371 0.3927351
-C -2.2197643 0.6496495 -0.1734830
-H -0.7992444 0.1692375 2.1212938
-H -0.5842351 -1.9578114 0.9307145
-H -3.0874507 1.1694657 -0.6011475
-C -1.2046288 1.3301087 0.5063221
-H -1.0449692 2.4250299 0.9513612
-C -1.8867426 -0.7596062 -0.4088285
-H -1.6599954 -0.8869916 -1.5245377
-H -2.8415923 -1.1688920 -0.1026058
-22
--388.113514922     xinge                    runpoint      137     runisomer      105     370.256
-C 1.7935186 -0.7995348 0.5299374
-H 1.6975366 -1.3026037 1.5412558
-H 2.8536100 -0.9340900 0.3707090
-C 1.0724871 -0.0331455 -1.5149304
-H 1.1567341 -0.0510741 -2.5466821
-C 0.8001558 -1.1802761 -0.5158016
-H 0.9266289 -2.0999583 -0.8285071
-C 1.2602066 1.0888928 -0.6724084
-H 1.4062074 2.1240388 -1.0102805
-C 1.2654108 0.6475271 0.6541877
-H 2.1134249 1.3477352 1.2319514
-C -0.2709086 0.3077006 1.1518061
-C -0.6014897 -1.0252581 0.3954514
-C -2.2293172 0.6536793 -0.1753524
-H -0.7523895 0.1575943 2.1289608
-H -0.5705541 -1.9682818 0.9462106
-H -3.0760730 1.2066186 -0.5993926
-C -1.2150821 1.3416454 0.5258403
-H -1.0623133 2.3924330 0.9181924
-C -1.8835571 -0.7669627 -0.4278985
-H -1.6831555 -0.8448493 -1.4601349
-H -2.9012675 -1.1862174 -0.1010474
-22
--388.113388512     xinge                    runpoint      138     runisomer      105     368.006
-C 1.7964992 -0.8013281 0.5330258
-H 1.7113160 -1.3293941 1.5090192
-H 2.8354033 -0.9316265 0.4065680
-C 1.0868259 -0.0306188 -1.5170164
-H 1.1187891 -0.0460810 -2.4851881
-C 0.8013787 -1.1716910 -0.5095592
-H 0.9809734 -2.1570285 -0.7973993
-C 1.2571452 1.0878329 -0.6832192
-H 1.4196334 2.1412165 -1.1003904
-C 1.2538300 0.6351029 0.6558794
-H 2.1125258 1.3437968 1.2355725
-C -0.2509490 0.3196160 1.1472087
-C -0.6090786 -1.0369623 0.3966090
-C -2.2363645 0.6613714 -0.1760847
-H -0.6888138 0.1500962 2.1450305
-H -0.5605886 -1.9755355 0.9663829
-H -3.0639821 1.2386816 -0.5984460
-C -1.2272033 1.3517922 0.5451934
-H -1.0878524 2.3495858 0.8765332
-C -1.8819936 -0.7739282 -0.4453855
-H -1.7080998 -0.8106638 -1.4112190
-H -2.9448974 -1.2139457 -0.1054788
-22
--388.098615733     xinge                    runpoint      139     runisomer      105     333.233
-C 1.7987836 -0.8029035 0.5384334
-H 1.7180933 -1.3561661 1.4744911
-H 2.8311903 -0.9259114 0.4288412
-C 1.1006287 -0.0265662 -1.5126462
-H 1.0797354 -0.0435619 -2.4794065
-C 0.8021336 -1.1628009 -0.5035455
-H 1.0335078 -2.2321944 -0.7784104
-C 1.2539785 1.0865251 -0.6988737
-H 1.4303797 2.1438445 -1.1813445
-C 1.2447988 0.6235592 0.6619052
-H 2.0838168 1.3246262 1.2348105
-C -0.2322508 0.3317776 1.1417572
-C -0.6150223 -1.0481025 0.3961879
-C -2.2405759 0.6724278 -0.1753613
-H -0.6090092 0.1474256 2.1673888
-H -0.5552964 -1.9778423 0.9893344
-H -3.0524721 1.2650674 -0.5991106
-C -1.2411302 1.3585596 0.5635545
-H -1.1186142 2.3172701 0.8345397
-C -1.8833421 -0.7802596 -0.4579508
-H -1.7278474 -0.7874536 -1.4123331
-H -2.9641174 -1.2471795 -0.1189175
-22
--388.093275037     xinge                    runpoint      140     runisomer      105     323.388
-C 1.8000614 -0.8040540 0.5457055
-H 1.7162585 -1.3846826 1.4444932
-H 2.8448902 -0.9168092 0.4358534
-C 1.1137921 -0.0214621 -1.5021370
-H 1.0380140 -0.0437026 -2.5304094
-C 0.8029711 -1.1561218 -0.4983952
-H 1.0783432 -2.2989544 -0.7655149
-C 1.2509920 1.0853771 -0.7188807
-H 1.4371485 2.1274719 -1.2475350
-C 1.2384382 0.6134573 0.6715727
-H 2.0289452 1.2918429 1.2309168
-C -0.2153004 0.3439641 1.1357868
-C -0.6191375 -1.0584356 0.3941889
-C -2.2418112 0.6863437 -0.1730117
-H -0.5143675 0.1501057 2.1927209
-H -0.5553576 -1.9740304 1.0131054
-H -3.0427008 1.2857724 -0.6020418
-C -1.2568993 1.3597953 0.5802334
-H -1.1510787 2.3200064 0.7999275
-C -1.8880154 -0.7858454 -0.4645206
-H -1.7402282 -0.7750050 -1.4727323
-H -2.9556785 -1.2825456 -0.1423248
-22
--388.116481611     xinge                    runpoint      141     runisomer      105     378.426
-C 1.8006458 -0.8047127 0.5543085
-H 1.7055143 -1.4165540 1.4244873
-H 2.8720027 -0.9037643 0.4281440
-C 1.1259577 -0.0160807 -1.4891294
-H 0.9947718 -0.0458987 -2.6026585
-C 0.8042776 -1.1530200 -0.4943241
-H 1.1116076 -2.3430914 -0.7562946
-C 1.2484469 1.0846853 -0.7422595
-H 1.4393669 2.0923430 -1.2960085
-C 1.2345799 0.6051200 0.6838423
-H 1.9531658 1.2499163 1.2272990
-C -0.2004947 0.3559257 1.1297389
-C -0.6213096 -1.0677053 0.3906355
-C -2.2401718 0.7024202 -0.1690671
-H -0.4075121 0.1584779 2.2169580
-H -0.5611129 -1.9638789 1.0360722
-H -3.0353622 1.3011617 -0.6075642
-C -1.2742046 1.3550224 0.5951840
-H -1.1839233 2.3647179 0.7741605
-C -1.8955968 -0.7905693 -0.4673960
-H -1.7488591 -0.7720838 -1.5631385
-H -2.9200858 -1.3177864 -0.1749664
-22
--388.137377263     xinge                    runpoint      142     runisomer      105     430.217
-C 1.8012193 -0.8049939 0.5638370
-H 1.6870963 -1.4516752 1.4163871
-H 2.9025875 -0.8864201 0.4081713
-C 1.1365289 -0.0114468 -1.4770667
-H 0.9539474 -0.0493075 -2.6642967
-C 0.8062811 -1.1540569 -0.4913490
-H 1.1313311 -2.3585753 -0.7500638
-C 1.2465809 1.0846947 -0.7676782
-H 1.4372253 2.0428933 -1.3266348
-C 1.2325453 0.5983762 0.6972502
-H 1.8677352 1.2084730 1.2312979
-C -0.1881164 0.3673741 1.1240805
-C -0.6214979 -1.0756233 0.3855479
-C -2.2360448 0.7197892 -0.1637888
-H -0.2924813 0.1726347 2.2359678
-H -0.5725408 -1.9481956 1.0571789
-H -3.0304482 1.3117305 -0.6155255
-C -1.2923755 1.3462252 0.6089617
-H -1.2182179 2.4316099 0.7533756
-C -1.9053086 -0.7942107 -0.4692955
-H -1.7571861 -0.7774795 -1.6505266
-H -2.8617444 -1.3520288 -0.2146749
-22
--388.134614280     xinge                    runpoint      143     runisomer      105     424.125
-C 1.8024061 -0.8051646 0.5741134
-H 1.6636085 -1.4874271 1.4181204
-H 2.9264235 -0.8651546 0.3796185
-C 1.1449430 -0.0087046 -1.4680640
-H 0.9192289 -0.0533169 -2.6990543
-C 0.8091037 -1.1593237 -0.4894053
-H 1.1367540 -2.3437735 -0.7467903
-C 1.2455718 1.0854682 -0.7935423
-H 1.4319072 1.9883719 -1.3427265
-C 1.2310564 0.5923737 0.7098324
-H 1.7907410 1.1839257 1.2558108
-C -0.1783226 0.3779894 1.1192234
-C -0.6197454 -1.0818831 0.3789294
-C -2.2301062 0.7374816 -0.1576639
-H -0.1746604 0.1923246 2.2463359
-H -0.5892998 -1.9286035 1.0759735
-H -3.0272398 1.3179567 -0.6252704
-C -1.3106103 1.3360658 0.6221983
-H -1.2547071 2.4947851 0.7346124
-C -1.9160335 -0.7963926 -0.4718998
-H -1.7665797 -0.7895549 -1.7155953
-H -2.7903238 -1.3869718 -0.2578414
-22
--388.113908537     xinge                    runpoint      144     runisomer      105     373.877
-C 1.8045503 -0.8055541 0.5851034
-H 1.6384718 -1.5194713 1.4253659
-H 2.9361976 -0.8410943 0.3466103
-C 1.1507698 -0.0089391 -1.4632529
-H 0.8931598 -0.0576544 -2.7009039
-C 0.8127901 -1.1685566 -0.4883733
-H 1.1280954 -2.3002869 -0.7468253
-C 1.2454843 1.0866446 -0.8180704
-H 1.4258543 1.9434874 -1.3517076
-C 1.2290404 0.5862271 0.7196760
-H 1.7377902 1.1917548 1.3133134
-C -0.1711899 0.3874486 1.1154566
-C -0.6161686 -1.0861884 0.3707877
-C -2.2232707 0.7544924 -0.1513532
-H -0.0603542 0.2168552 2.2460305
-H -0.6108064 -1.9071086 1.0924272
-H -3.0245478 1.3203175 -0.6357726
-C -1.3280834 1.3265789 0.6354470
-H -1.2929206 2.5370143 0.7174375
-C -1.9262147 -0.7964676 -0.4761109
-H -1.7771301 -0.8062907 -1.7497720
-H -2.7212257 -1.4283675 -0.2996058
-22
--388.097574657     xinge                    runpoint      145     runisomer      105     332.553
-C 1.8076867 -0.8064445 0.5967620
-H 1.6152425 -1.5434012 1.4338413
-H 2.9284431 -0.8158321 0.3130730
-C 1.1537201 -0.0129643 -1.4631172
-H 0.8772461 -0.0624020 -2.6693678
-C 0.8172633 -1.1810346 -0.4880498
-H 1.1069825 -2.2343565 -0.7512073
-C 1.2462727 1.0874701 -0.8395387
-H 1.4222417 1.9253261 -1.3634545
-C 1.2269359 0.5805194 0.7263570
-H 1.7068027 1.2290174 1.3994749
-C -0.1667469 0.3954567 1.1129322
-C -0.6109403 -1.0882994 0.3611734
-C -2.2165739 0.7698369 -0.1456106
-H 0.0437189 0.2450048 2.2347716
-H -0.6363178 -1.8855411 1.1065578
-H -3.0211338 1.3194205 -0.6459120
-C -1.3439778 1.3190823 0.6492301
-H -1.3316755 2.5500774 0.7028324
-C -1.9342763 -0.7936741 -0.4823679
-H -1.7882882 -0.8254440 -1.7503600
-H -2.6703129 -1.4842735 -0.3353371
-22
--388.095503730     xinge                    runpoint      146     runisomer      105     325.414
-C 1.8115896 -0.8080076 0.6089477
-H 1.5970829 -1.5560468 1.4406562
-H 2.9035749 -0.7911361 0.2822714
-C 1.1536599 -0.0211530 -1.4675678
-H 0.8719051 -0.0680509 -2.6082491
-C 0.8222237 -1.1952404 -0.4880480
-H 1.0776132 -2.1609349 -0.7627068
-C 1.2479485 1.0874842 -0.8568741
-H 1.4227897 1.9429957 -1.3838195
-C 1.2260544 0.5770360 0.7308866
-H 1.6852246 1.2775021 1.4939895
-C -0.1649729 0.4017801 1.1116625
-C -0.6042653 -1.0880762 0.3502095
-C -2.2109852 0.7826343 -0.1411635
-H 0.1309606 0.2750053 2.2141231
-H -0.6649529 -1.8650600 1.1180095
-H -3.0161724 1.3161424 -0.6547700
-C -1.3575682 1.3143596 0.6640118
-H -1.3694879 2.5317922 0.6923397
-C -1.9395745 -0.7878812 -0.4906654
-H -1.7990905 -0.8445926 -1.7182914
-H -2.6429024 -1.5564098 -0.3628437
-22
--388.098383990     xinge                    runpoint      147     runisomer      105     330.234
-C 1.8158010 -0.8102745 0.6214211
-H 1.5864101 -1.5560745 1.4447535
-H 2.8658473 -0.7687093 0.2563583
-C 1.1506803 -0.0333432 -1.4757637
-H 0.8757402 -0.0756128 -2.5277146
-C 0.8270567 -1.2085089 -0.4876326
-H 1.0477443 -2.1079058 -0.7876310
-C 1.2507273 1.0871831 -0.8700987
-H 1.4259546 1.9889791 -1.4091531
-C 1.2272524 0.5772387 0.7342668
-H 1.6648864 1.3213836 1.5777045
-C -0.1657737 0.4062796 1.1115276
-C -0.5963907 -1.0854940 0.3381190
-C -2.2072134 0.7921783 -0.1385611
-H 0.1955998 0.3046192 2.1873446
-H -0.6956090 -1.8459612 1.1258039
-H -3.0095963 1.3117163 -0.6618792
-C -1.3683505 1.3126960 0.6800974
-H -1.4047491 2.4846655 0.6877600
-C -1.9426035 -0.7800549 -0.5005527
-H -1.8082001 -0.8612689 -1.6583207
-H -2.6316008 -1.6345450 -0.3822289
-22
--388.092459969     xinge                    runpoint      148     runisomer      105     314.771
-C 1.8196571 -0.8131360 0.6338794
-H 1.5846987 -1.5441748 1.4469692
-H 2.8231548 -0.7499633 0.2359244
-C 1.1452405 -0.0488225 -1.4856466
-H 0.8838530 -0.0867744 -2.4497200
-C 0.8310976 -1.2179513 -0.4858548
-H 1.0253814 -2.1057257 -0.8344582
-C 1.2548996 1.0874823 -0.8799496
-H 1.4285002 2.0457764 -1.4305998
-C 1.2307549 0.5818185 0.7369660
-H 1.6436002 1.3523592 1.6390829
-C -0.1689940 0.4089186 1.1122646
-C -0.5876220 -1.0806210 0.3252090
-C -2.2055669 0.7979929 -0.1380474
-H 0.2334735 0.3313768 2.1590478
-H -0.7268385 -1.8278848 1.1284458
-H -3.0022042 1.3076899 -0.6673197
-C -1.3761565 1.3137111 0.6975141
-H -1.4359090 2.4169277 0.6909982
-C -1.9441581 -0.7715662 -0.5110721
-H -1.8137876 -0.8734682 -1.5816305
-H -2.6262746 -1.7038591 -0.3939824
-22
--388.077635866     xinge                    runpoint      149     runisomer      105     275.682
-C 1.8223927 -0.8163225 0.6459878
-H 1.5923441 -1.5230873 1.4500253
-H 2.7858535 -0.7358124 0.2198573
-C 1.1382754 -0.0664501 -1.4937188
-H 0.8866701 -0.1038181 -2.4109304
-C 0.8343057 -1.2233185 -0.4825547
-H 1.0107221 -2.1543070 -0.9024876
-C 1.2606348 1.0888868 -0.8872528
-H 1.4278771 2.0972589 -1.4408976
-C 1.2364045 0.5909141 0.7391093
-H 1.6220992 1.3672175 1.6724211
-C -0.1744468 0.4097529 1.1134579
-C -0.5783252 -1.0735665 0.3118492
-C -2.2059312 0.7998536 -0.1395155
-H 0.2426532 0.3528998 2.1347718
-H -0.7568329 -1.8102918 1.1243517
-H -2.9954351 1.3057163 -0.6716136
-C -1.3811487 1.3160630 0.7159678
-H -1.4619872 2.3455880 0.7038373
-C -1.9448300 -0.7633770 -0.5204096
-H -1.8131110 -0.8807574 -1.5103919
-H -2.6204775 -1.7530781 -0.3983644
-22
--388.057962056     xinge                    runpoint      150     runisomer      105     227.323
-C 1.8233967 -0.8194022 0.6573405
-H 1.6086358 -1.4973521 1.4583523
-H 2.7635686 -0.7266773 0.2062346
-C 1.1306703 -0.0849799 -1.4970525
-H 0.8760778 -0.1284852 -2.4400254
-C 0.8370898 -1.2269732 -0.4787284
-H 0.9982382 -2.2236130 -0.9777274
-C 1.2679143 1.0913420 -0.8926490
-H 1.4229249 2.1329317 -1.4364218
-C 1.2438419 0.6043260 0.7406961
-H 1.6020409 1.3654295 1.6754992
-C -0.1819298 0.4089196 1.1145733
-C -0.5688999 -1.0644439 0.2984217
-C -2.2078731 0.7977953 -0.1425715
-H 0.2236364 0.3671499 2.1203767
-H -0.7836097 -1.7929243 1.1124015
-H -2.9908171 1.3071438 -0.6753896
-C -1.3836923 1.3173436 0.7348938
-H -1.4834814 2.2976997 0.7276116
-C -1.9450416 -0.7558198 -0.5259209
-H -1.8023284 -0.8852401 -1.4771359
-H -2.6113931 -1.7759580 -0.3957185
-22
--388.053496545     xinge                    runpoint      151     runisomer      105     218.634
-C 1.8225279 -0.8218371 0.6673763
-H 1.6320695 -1.4722345 1.4770954
-H 2.7608486 -0.7228334 0.1943390
-C 1.1223576 -0.1034246 -1.4965942
-H 0.8561330 -0.1601312 -2.5199719
-C 0.8396814 -1.2310406 -0.4754354
-H 0.9842705 -2.2868512 -1.0454050
-C 1.2765655 1.0944308 -0.8965416
-H 1.4136001 2.1475232 -1.4165228
-C 1.2525918 0.6215973 0.7416738
-H 1.5853312 1.3482484 1.6486892
-C -0.1911956 0.4066097 1.1150544
-C -0.5597277 -1.0533590 0.2852749
-C -2.2108373 0.7921144 -0.1466658
-H 0.1790131 0.3725989 2.1209251
-H -0.8053212 -1.7760947 1.0924038
-H -2.9892701 1.3125120 -0.6789312
-C -1.3842489 1.3151842 0.7535604
-H -1.5022367 2.2979069 0.7632060
-C -1.9449674 -0.7489203 -0.5260380
-H -1.7791253 -0.8891758 -1.5019890
-H -2.5982979 -1.7698970 -0.3866192
-22
--388.078334749     xinge                    runpoint      152     runisomer      105     279.577
-C 1.8202004 -0.8231537 0.6754636
-H 1.6610583 -1.4515051 1.5096744
-H 2.7752273 -0.7247210 0.1860068
-C 1.1128511 -0.1210453 -1.4952372
-H 0.8365094 -0.1962520 -2.6111860
-C 0.8420824 -1.2365843 -0.4732650
-H 0.9678607 -2.3300964 -1.0962259
-C 1.2863041 1.0974721 -0.8991279
-H 1.4006097 2.1401934 -1.3828383
-C 1.2620624 0.6419491 0.7418382
-H 1.5743108 1.3193925 1.5958728
-C -0.2018861 0.4030264 1.1145072
-C -0.5511319 -1.0404133 0.2726801
-C -2.2143198 0.7833555 -0.1512314
-H 0.1126275 0.3683532 2.1388013
-H -0.8205317 -1.7607780 1.0653248
-H -2.9906320 1.3211929 -0.6818551
-C -1.3835133 1.3094535 0.7711896
-H -1.5185032 2.3433837 0.8109959
-C -1.9442415 -0.7428564 -0.5223417
-H -1.7470217 -0.8906717 -1.5681961
-H -2.5817823 -1.7350175 -0.3717879
-22
--388.107872371     xinge                    runpoint      153     runisomer      105     353.452
-C 1.8171314 -0.8231464 0.6812306
-H 1.6944918 -1.4353014 1.5548786
-H 2.7995700 -0.7327537 0.1846887
-C 1.1020004 -0.1371958 -1.4949188
-H 0.8232824 -0.2342138 -2.6858899
-C 0.8442079 -1.2439712 -0.4724416
-H 0.9492908 -2.3477950 -1.1253150
-C 1.2967563 1.0994888 -0.9004061
-H 1.3852025 2.1148107 -1.3392026
-C 1.2714853 0.6640906 0.7405409
-H 1.5727603 1.2873666 1.5274540
-C -0.2134939 0.3983624 1.1129152
-C -0.5433614 -1.0257040 0.2608036
-C -2.2179403 0.7722526 -0.1557610
-H 0.0287237 0.3542294 2.1716692
-H -0.8284194 -1.7485037 1.0332205
-H -2.9937078 1.3314612 -0.6831629
-C -1.3824198 1.3020703 0.7871359
-H -1.5299050 2.4069458 0.8696294
-C -1.9421435 -0.7377062 -0.5176912
-H -1.7129905 -0.8862480 -1.6439623
-H -2.5639196 -1.6746776 -0.3520343
-22
--388.117840522     xinge                    runpoint      154     runisomer      105     379.744
-C 1.8140561 -0.8219176 0.6847829
-H 1.7314371 -1.4203092 1.6063661
-H 2.8259092 -0.7468922 0.1934319
-C 1.0899862 -0.1513080 -1.4964267
-H 0.8187503 -0.2718626 -2.7305386
-C 0.8459624 -1.2532073 -0.4729972
-H 0.9292828 -2.3387152 -1.1303993
-C 1.3074967 1.0991406 -0.9001528
-H 1.3689997 2.0811057 -1.2918509
-C 1.2798130 0.6860043 0.7363360
-H 1.5875499 1.2682848 1.4640037
-C -0.2254427 0.3927957 1.1107177
-C -0.5365888 -1.0093446 0.2497143
-C -2.2214171 0.7596392 -0.1598243
-H -0.0681751 0.3307550 2.2121349
-H -0.8288070 -1.7410516 0.9988589
-H -2.9968216 1.3409662 -0.6816269
-C -1.3818604 1.2949020 0.8009340
-H -1.5341832 2.4623308 0.9358701
-C -1.9378686 -0.7329786 -0.5141568
-H -1.6829304 -0.8745129 -1.7069239
-H -2.5493718 -1.5972922 -0.3278890
-22
--388.108347958     xinge                    runpoint      155     runisomer      105     358.848
-C 1.8115967 -0.8197276 0.6865888
-H 1.7703972 -1.4021560 1.6554256
-H 2.8478806 -0.7664517 0.2136264
-C 1.0771415 -0.1629400 -1.4999258
-H 0.8232529 -0.3074417 -2.7397612
-C 0.8472583 -1.2640371 -0.4748446
-H 0.9087638 -2.3045312 -1.1110815
-C 1.3181006 1.0947705 -0.8979740
-H 1.3535725 2.0544805 -1.2488077
-C 1.2858463 0.7053604 0.7274271
-H 1.6277308 1.2815639 1.4304924
-C -0.2372381 0.3864836 1.1086399
-C -0.5309233 -0.9915086 0.2394324
-C -2.2245231 0.7463714 -0.1630496
-H -0.1728164 0.2990434 2.2501999
-H -0.8220186 -1.7399123 0.9650578
-H -2.9985396 1.3473557 -0.6762707
-C -1.3825098 1.2889909 0.8122465
-H -1.5305618 2.4937744 1.0058474
-C -1.9304946 -0.7275111 -0.5129511
-H -1.6606950 -0.8561240 -1.7458107
-H -2.5466775 -1.5176863 -0.2987522
-22
--388.103018250     xinge                    runpoint      156     runisomer      105     348.24
-C 1.8102111 -0.8168259 0.6872175
-H 1.8090576 -1.3776008 1.6943394
-H 2.8616180 -0.7901764 0.2447406
-C 1.0638483 -0.1718380 -1.5052660
-H 0.8361476 -0.3394369 -2.7128316
-C 0.8480188 -1.2758528 -0.4777330
-H 0.8888551 -2.2507847 -1.0694810
-C 1.3282141 1.0849658 -0.8935693
-H 1.3397321 2.0496959 -1.2169307
-C 1.2891281 0.7212289 0.7137483
-H 1.6946748 1.3304823 1.4316245
-C -0.2485774 0.3795560 1.1073920
-C -0.5264238 -0.9724926 0.2300055
-C -2.2270391 0.7332823 -0.1651123
-H -0.2791697 0.2606089 2.2767846
-H -0.8086231 -1.7456010 0.9339005
-H -2.9982210 1.3488066 -0.6667261
-C -1.3848128 1.2847411 0.8208388
-H -1.5194910 2.4938402 1.0758936
-C -1.9190954 -0.7199455 -0.5148318
-H -1.6486520 -0.8327287 -1.7558847
-H -2.5662735 -1.4527512 -0.2626918
-22
--388.119503484     xinge                    runpoint      157     runisomer      105     388.108
-C 1.8101460 -0.8133808 0.6871687
-H 1.8445482 -1.3453458 1.7182001
-H 2.8659672 -0.8164200 0.2845093
-C 1.0505139 -0.1779659 -1.5120083
-H 0.8559972 -0.3666079 -2.6533369
-C 0.8481715 -1.2873760 -0.4810416
-H 0.8708832 -2.1904422 -1.0124760
-C 1.3375806 1.0695805 -0.8870925
-H 1.3273841 2.0690286 -1.1978720
-C 1.2904928 0.7345610 0.6974258
-H 1.7759587 1.3967613 1.4464560
-C -0.2593639 0.3721229 1.1074669
-C -0.5231091 -0.9527635 0.2215541
-C -2.2287329 0.7211607 -0.1657185
-H -0.3809451 0.2172027 2.2858766
-H -0.7892437 -1.7571164 0.9062014
-H -2.9962775 1.3443533 -0.6533866
-C -1.3889895 1.2821668 0.8265862
-H -1.5022520 2.4604358 1.1428220
-C -1.9034826 -0.7098520 -0.5200996
-H -1.6480877 -0.8062761 -1.7361890
-H -2.6113063 -1.4091356 -0.2193894
-22
--388.140005265     xinge                    runpoint      158     runisomer      105     437.473
-C 1.8114013 -0.8094545 0.6868127
-H 1.8738265 -1.3059722 1.7254296
-H 2.8625490 -0.8433819 0.3292237
-C 1.0375954 -0.1814620 -1.5191850
-H 0.8802383 -0.3885389 -2.5718845
-C 0.8476636 -1.2962038 -0.4835226
-H 0.8561539 -2.1490198 -0.9546027
-C 1.3459804 1.0499444 -0.8791484
-H 1.3164606 2.0997814 -1.1882655
-C 1.2911397 0.7464623 0.6806188
-H 1.8561425 1.4608295 1.4538891
-C -0.2696557 0.3642913 1.1090815
-C -0.5209303 -0.9329519 0.2142579
-C -2.2293656 0.7107188 -0.1646136
-H -0.4722430 0.1706606 2.2749536
-H -0.7646006 -1.7719168 0.8815684
-H -2.9941752 1.3340028 -0.6373781
-C -1.3950424 1.2809714 0.8294731
-H -1.4808299 2.3958153 1.2041730
-C -1.8847667 -0.6980981 -0.5283317
-H -1.6591794 -0.7787923 -1.6892727
-H -2.6710793 -1.3788590 -0.1736188
-22
--388.140907616     xinge                    runpoint      159     runisomer      105     440.476
-C 1.8137186 -0.8049880 0.6863595
-H 1.8940018 -1.2616690 1.7178788
-H 2.8555833 -0.8693620 0.3741454
-C 1.0256428 -0.1824654 -1.5248364
-H 0.9047162 -0.4072253 -2.4915309
-C 0.8465179 -1.2992667 -0.4836329
-H 0.8452389 -2.1594088 -0.9140341
-C 1.3531845 1.0279038 -0.8704604
-H 1.3074799 2.1251379 -1.1837165
-C 1.2919589 0.7574040 0.6646436
-H 1.9244403 1.5112362 1.4430141
-C -0.2795978 0.3561731 1.1121833
-C -0.5197577 -0.9137840 0.2083069
-C -2.2287248 0.7025328 -0.1615922
-H -0.5480945 0.1227688 2.2446927
-H -0.7357196 -1.7865731 0.8589866
-H -2.9941898 1.3186331 -0.6203415
-C -1.4027645 1.2804585 0.8295346
-H -1.4579399 2.3075963 1.2590242
-C -1.8646880 -0.6858220 -0.5383949
-H -1.6805937 -0.7525224 -1.6233391
-H -2.7291111 -1.3507062 -0.1328606
-22
--388.125790026     xinge                    runpoint      160     runisomer      105     402.827
-C 1.8166527 -0.7997847 0.6858041
-H 1.9026012 -1.2159724 1.7008852
-H 2.8509423 -0.8930258 0.4142173
-C 1.0152433 -0.1809042 -1.5259513
-H 0.9244736 -0.4287779 -2.4485702
-C 0.8448490 -1.2957172 -0.4811098
-H 0.8377482 -2.2285859 -0.8940540
-C 1.3589900 1.0050655 -0.8616750
-H 1.3012568 2.1328226 -1.1812256
-C 1.2935148 0.7674088 0.6502405
-H 1.9746349 1.5427565 1.4101223
-C -0.2893512 0.3478947 1.1164650
-C -0.5193924 -0.8959814 0.2038303
-C -2.2266775 0.6970087 -0.1565464
-H -0.6048775 0.0750904 2.1987367
-H -0.7041065 -1.7977170 0.8375221
-H -2.9988961 1.2996144 -0.6040349
-C -1.4117628 1.2793783 0.8267121
-H -1.4369296 2.2108119 1.3097937
-C -1.8448472 -0.6736681 -0.5483825
-H -1.7089692 -0.7301851 -1.5568686
-H -2.7725910 -1.3183190 -0.1031512
-22
--388.107815165     xinge                    runpoint      161     runisomer      105     356.777
-C 1.8197416 -0.7935464 0.6848678
-H 1.8978624 -1.1733366 1.6828862
-H 2.8539520 -0.9135211 0.4451712
-C 1.0066896 -0.1768602 -1.5206438
-H 0.9374628 -0.4587574 -2.4672967
-C 0.8427768 -1.2880168 -0.4771455
-H 0.8333422 -2.3254200 -0.8808997
-C 1.3632531 0.9826619 -0.8533014
-H 1.2985427 2.1166897 -1.1794032
-C 1.2961661 0.7763064 0.6378666
-H 2.0034084 1.5535736 1.3552895
-C -0.2990003 0.3396077 1.1213509
-C -0.5195830 -0.8801761 0.2008399
-C -2.2232461 0.6943879 -0.1495417
-H -0.6407730 0.0286769 2.1437837
-H -0.6717699 -1.8028609 0.8168165
-H -3.0103598 1.2781983 -0.5897741
-C -1.4215277 1.2760302 0.8207200
-H -1.4211433 2.1270499 1.3639894
-C -1.8264812 -0.6617870 -0.5554881
-H -1.7395241 -0.7148731 -1.5210423
-H -2.7943441 -1.2800211 -0.0878592
-22
--388.096033559     xinge                    runpoint      162     runisomer      105     328.055
-C 1.8227354 -0.7859887 0.6830695
-H 1.8789360 -1.1381819 1.6734314
-H 2.8666367 -0.9303064 0.4645988
-C 0.9998407 -0.1714365 -1.5107818
-H 0.9459290 -0.4921130 -2.5292751
-C 0.8404132 -1.2788999 -0.4727331
-H 0.8318732 -2.4164805 -0.8631019
-C 1.3659253 0.9616604 -0.8456808
-H 1.2998592 2.0757609 -1.1781278
-C 1.3001138 0.7838414 0.6277984
-H 2.0095012 1.5440353 1.2810132
-C -0.3084604 0.3315207 1.1259870
-C -0.5200436 -0.8668735 0.1992130
-C -2.2186944 0.6947655 -0.1409044
-H -0.6562249 -0.0163604 2.0897137
-H -0.6410736 -1.8009218 0.7973008
-H -3.0292786 1.2549381 -0.5779260
-C -1.4315221 1.2692359 0.8114085
-H -1.4129781 2.0734608 1.4303694
-C -1.8102991 -0.6501349 -0.5574454
-H -1.7695236 -0.7087851 -1.5422762
-H -2.7914367 -1.2367542 -0.0880275
-22
--388.099258520     xinge                    runpoint      163     runisomer      105     334.209
-C 1.8257072 -0.7770123 0.6800436
-H 1.8458903 -1.1133412 1.6788490
-H 2.8864840 -0.9428590 0.4723684
-C 0.9944675 -0.1663123 -1.4997626
-H 0.9521677 -0.5182487 -2.5991371
-C 0.8378824 -1.2699655 -0.4682648
-H 0.8330839 -2.4824414 -0.8364891
-C 1.3670466 0.9427431 -0.8389923
-H 1.3054496 2.0138282 -1.1784356
-C 1.3053474 0.7896399 0.6200759
-H 1.9942169 1.5170973 1.1924930
-C -0.3174495 0.3239415 1.1293322
-C -0.5204575 -0.8564239 0.1987253
-C -2.2136013 0.6980803 -0.1312865
-H -0.6539125 -0.0611131 2.0486152
-H -0.6144813 -1.7924673 0.7801939
-H -3.0545234 1.2295620 -0.5677277
-C -1.4411384 1.2595643 0.7997440
-H -1.4140401 2.0486500 1.5077986
-C -1.7964934 -0.6387645 -0.5552241
-H -1.7995526 -0.7112885 -1.6102785
-H -2.7639904 -1.1909601 -0.1027702
-22
--388.103319960     xinge                    runpoint      164     runisomer      105     342.009
-C 1.8289378 -0.7667919 0.6759305
-H 1.7998451 -1.0988826 1.6979886
-H 2.9078326 -0.9505871 0.4701925
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-H 0.9569761 -0.5299842 -2.6529469
-C 0.8353184 -1.2619877 -0.4638419
-H 0.8366281 -2.5144733 -0.8008917
-C 1.3667237 0.9261436 -0.8332471
-H 1.3152580 1.9402168 -1.1828017
-C 1.3114402 0.7930164 0.6143383
-H 1.9636793 1.4806356 1.0991922
-C -0.3256056 0.3172384 1.1304880
-C -0.5205106 -0.8489975 0.1990923
-C -2.2088444 0.7040592 -0.1216826
-H -0.6373926 -0.1069938 2.0310172
-H -0.5942953 -1.7796613 0.7673441
-H -3.0834400 1.2014291 -0.5575862
-C -1.4496256 1.2488387 0.7879367
-H -1.4256561 2.0381872 1.5836891
-C -1.7851095 -0.6277971 -0.5518917
-H -1.8290078 -0.7193436 -1.6914422
-H -2.7152624 -1.1465401 -0.1294518
-22
--388.090708030     xinge                    runpoint      165     runisomer      105     309.334
-C 1.8326506 -0.7557151 0.6714051
-H 1.7434648 -1.0925375 1.7226633
-H 2.9245148 -0.9529859 0.4607792
-C 0.9875363 -0.1622149 -1.4829826
-H 0.9604057 -0.5244147 -2.6792428
-C 0.8328568 -1.2553358 -0.4594688
-H 0.8421449 -2.5093544 -0.7577392
-C 1.3650961 0.9114691 -0.8282737
-H 1.3289676 1.8704789 -1.1956038
-C 1.3172398 0.7926581 0.6096510
-H 1.9324887 1.4512250 1.0164596
-C -0.3326787 0.3116359 1.1291838
-C -0.5199489 -0.8445895 0.1999981
-C -2.2054752 0.7121964 -0.1133120
-H -0.6087924 -0.1532333 2.0402180
-H -0.5824536 -1.7658333 0.7608682
-H -3.1127693 1.1702315 -0.5456841
-C -1.4561671 1.2388402 0.7784807
-H -1.4483624 2.0290994 1.6443480
-C -1.7759415 -0.6171613 -0.5500060
-H -1.8553956 -0.7295748 -1.7598592
-H -2.6532379 -1.1096134 -0.1633984
-22
--388.064241306     xinge                    runpoint      166     runisomer      105     243.969
-C 1.8368241 -0.7442143 0.6673154
-H 1.6810715 -1.0912585 1.7425094
-H 2.9319249 -0.9498438 0.4470337
-C 0.9857362 -0.1648761 -1.4792730
-H 0.9623104 -0.5012994 -2.6738346
-C 0.8306307 -1.2501666 -0.4551050
-H 0.8492937 -2.4673537 -0.7092224
-C 1.3622935 0.8979033 -0.8237924
-H 1.3463438 1.8228395 -1.2223967
-C 1.3210037 0.7867652 0.6048091
-H 1.9220527 1.4526532 0.9619713
-C -0.3385782 0.3070407 1.1259499
-C -0.5186282 -0.8430622 0.2011454
-C -2.2045108 0.7217995 -0.1073900
-H -0.5682111 -0.1951727 2.0701475
-H -0.5803740 -1.7545652 0.7625679
-H -3.1396898 1.1365112 -0.5305875
-C -1.4600386 1.2308178 0.7734503
-H -1.4815801 2.0143960 1.6809784
-C -1.7681619 -0.6064130 -0.5512105
-H -1.8761360 -0.7392918 -1.8026877
-H -2.5926741 -1.0894635 -0.1973218
-22
--388.049542089     xinge                    runpoint      167     runisomer      105     209.758
-C 1.8411600 -0.7326669 0.6643458
-H 1.6179704 -1.0924645 1.7493492
-H 2.9280396 -0.9413620 0.4315373
-C 0.9849164 -0.1711745 -1.4791152
-H 0.9625099 -0.4621746 -2.6372385
-C 0.8287596 -1.2463836 -0.4506429
-H 0.8577843 -2.3928555 -0.6583235
-C 1.3583987 0.8851075 -0.8197777
-H 1.3676256 1.8069670 -1.2658416
-C 1.3220318 0.7747863 0.5995121
-H 1.9411893 1.4954902 0.9421012
-C -0.3432100 0.3031259 1.1217498
-C -0.5165359 -0.8442371 0.2023249
-C -2.2066723 0.7321128 -0.1048268
-H -0.5155951 -0.2259806 2.1095815
-H -0.5888587 -1.7484101 0.7731897
-H -3.1626455 1.1018076 -0.5116525
-C -1.4608109 1.2254907 0.7742219
-H -1.5238223 1.9916263 1.6897814
-C -1.7604712 -0.5948303 -0.5565644
-H -1.8891964 -0.7465308 -1.8151876
-H -2.5524560 -1.0971270 -0.2226218
-22
--388.068980405     xinge                    runpoint      168     runisomer      105     256.439
-C 1.8451440 -0.7213796 0.6628996
-H 1.5595237 -1.0944878 1.7388111
-H 2.9137405 -0.9282158 0.4162336
-C 0.9850210 -0.1809965 -1.4821491
-H 0.9607707 -0.4104492 -2.5755108
-C 0.8273335 -1.2433200 -0.4458625
-H 0.8675205 -2.2980857 -0.6092806
-C 1.3534893 0.8739029 -0.8168501
-H 1.3929639 1.8157153 -1.3211314
-C 1.3216605 0.7586821 0.5947522
-H 1.9741585 1.5620423 0.9473840
-C -0.3463543 0.2995579 1.1175165
-C -0.5137812 -0.8479862 0.2034768
-C -2.2121381 0.7424554 -0.1059594
-H -0.4522946 -0.2396958 2.1476177
-H -0.6080158 -1.7478243 0.7918178
-H -3.1818184 1.0685095 -0.4891815
-C -1.4585245 1.2230484 0.7812904
-H -1.5730062 1.9614407 1.6711443
-C -1.7522518 -0.5820767 -0.5663986
-H -1.8929830 -0.7498457 -1.7970482
-H -2.5421284 -1.1376163 -0.2349213
-22
--388.099948621     xinge                    runpoint      169     runisomer      105     331.251
-C 1.8481308 -0.7105866 0.6631163
-H 1.5104284 -1.0966226 1.7102986
-H 2.8927327 -0.9115983 0.4022609
-C 0.9860604 -0.1937393 -1.4870667
-H 0.9566097 -0.3519689 -2.5045501
-C 0.8263664 -1.2391389 -0.4403948
-H 0.8790952 -2.2099477 -0.5680246
-C 1.3477186 0.8655924 -0.8160409
-H 1.4214060 1.8330559 -1.3782014
-C 1.3214936 0.7410890 0.5916209
-H 2.0013756 1.6275969 0.9659097
-C -0.3476754 0.2961360 1.1139477
-C -0.5105823 -0.8542461 0.2046930
-C -2.2204338 0.7523317 -0.1104465
-H -0.3811131 -0.2328147 2.1762569
-H -0.6370979 -1.7510407 0.8158317
-H -3.1991819 1.0394614 -0.4643127
-C -1.4537447 1.2231047 0.7941145
-H -1.6268804 1.9276007 1.6300327
-C -1.7444164 -0.5688693 -0.5801003
-H -1.8862915 -0.7482562 -1.7513880
-H -2.5520754 -1.2023423 -0.2378563
-22
--388.107133436     xinge                    runpoint      170     runisomer      105     350.198
-C 1.8494577 -0.7004472 0.6649085
-H 1.4741335 -1.0991510 1.6666409
-H 2.8709111 -0.8931680 0.3898945
-C 0.9881344 -0.2083761 -1.4912124
-H 0.9489094 -0.2944444 -2.4549872
-C 0.8257292 -1.2308232 -0.4338263
-H 0.8945241 -2.1700303 -0.5409961
-C 1.3413032 0.8610405 -0.8182590
-H 1.4510246 1.8454100 -1.4274584
-C 1.3223367 0.7239675 0.5906904
-H 2.0119579 1.6760714 0.9899905
-C -0.3468064 0.2928315 1.1114938
-C -0.5072890 -0.8629538 0.2061669
-C -2.2305448 0.7614495 -0.1174091
-H -0.3055916 -0.2044573 2.1907539
-H -0.6743795 -1.7549867 0.8415314
-H -3.2178893 1.0174120 -0.4386083
-C -1.4473763 1.2246566 0.8110918
-H -1.6839751 1.8981394 1.5774637
-C -1.7383580 -0.5564579 -0.5963784
-H -1.8687086 -0.7416463 -1.6862517
-H -2.5655007 -1.2751762 -0.2382556
-22
--388.094070124     xinge                    runpoint      171     runisomer      105     322.873
-C 1.8486272 -0.6910432 0.6679536
-H 1.4523019 -1.1035440 1.6140657
-H 2.8547123 -0.8747626 0.3787849
-C 0.9914177 -0.2238979 -1.4916623
-H 0.9357915 -0.2431189 -2.4604601
-C 0.8252800 -1.2171116 -0.4260932
-H 0.9158575 -2.2002773 -0.5304075
-C 1.3344765 0.8604881 -0.8239879
-H 1.4796448 1.8451058 -1.4625027
-C 1.3243640 0.7086480 0.5920635
-H 2.0019466 1.6995091 1.0153730
-C -0.3434244 0.2897859 1.1103887
-C -0.5043889 -0.8739430 0.2081359
-C -2.2412415 0.7696626 -0.1257339
-H -0.2294879 -0.1560434 2.1893535
-H -0.7172505 -1.7565356 0.8650906
-H -3.2408062 1.0043955 -0.4134118
-C -1.4403077 1.2261882 0.8298247
-H -1.7450842 1.8854875 1.5301361
-C -1.7348315 -0.5457458 -0.6133083
-H -1.8413863 -0.7317893 -1.6187959
-H -2.5710292 -1.3422475 -0.2412983
-22
--388.094695018     xinge                    runpoint      172     runisomer      105     322.045
-C 1.8455591 -0.6823932 0.6716265
-H 1.4442446 -1.1127329 1.5621993
-H 2.8485019 -0.8578611 0.3685998
-C 0.9959842 -0.2396125 -1.4885586
-H 0.9163763 -0.1982684 -2.5196204
-C 0.8251837 -1.2010965 -0.4175990
-H 0.9414309 -2.2725411 -0.5323182
-C 1.3274881 0.8637388 -0.8332356
-H 1.5053279 1.8294758 -1.4802070
-C 1.3274183 0.6961156 0.5955300
-H 1.9709516 1.6946850 1.0397296
-C -0.3373030 0.2872809 1.1106372
-C -0.5024543 -0.8868776 0.2108388
-C -2.2514587 0.7769169 -0.1343943
-H -0.1563469 -0.0910276 2.1733787
-H -0.7625577 -1.7535042 0.8834088
-H -3.2686480 1.0012807 -0.3893095
-C -1.4332546 1.2263280 0.8480626
-H -1.8124624 1.9002903 1.5023699
-C -1.7338643 -0.5369820 -0.6280480
-H -1.8072457 -0.7234195 -1.5789021
-H -2.5638900 -1.3947399 -0.2500832
-22
--388.101425482     xinge                    runpoint      173     runisomer      105     338.91
-C 1.8407424 -0.6744973 0.6750271
-H 1.4469741 -1.1308933 1.5227819
-H 2.8524765 -0.8431338 0.3597447
-C 1.0016708 -0.2547082 -1.4849400
-H 0.8924350 -0.1612120 -2.5979338
-C 0.8257603 -1.1867905 -0.4087642
-H 0.9674778 -2.3479295 -0.5415672
-C 1.3205649 0.8702547 -0.8456156
-H 1.5267053 1.7999128 -1.4804300
-C 1.3311554 0.6871284 0.6006613
-H 1.9205842 1.6613583 1.0619381
-C -0.3283550 0.2856934 1.1119497
-C -0.5020185 -0.9012666 0.2144835
-C -2.2605190 0.7832300 -0.1425910
-H -0.0888966 -0.0146445 2.1477348
-H -0.8070902 -1.7452751 0.8946315
-H -3.2990118 1.0076975 -0.3661133
-C -1.4271408 1.2248703 0.8648245
-H -1.8837966 1.9404157 1.4946496
-C -1.7352305 -0.5300758 -0.6378733
-H -1.7685743 -0.7219555 -1.5961778
-H -2.5431876 -1.4276429 -0.2665238
-22
--388.106034299     xinge                    runpoint      174     runisomer      105     351.403
-C 1.8350414 -0.6674482 0.6772966
-H 1.4570113 -1.1616349 1.5054960
-H 2.8629244 -0.8304521 0.3534348
-C 1.0082372 -0.2682065 -1.4834388
-H 0.8667859 -0.1353751 -2.6652644
-C 0.8272072 -1.1767233 -0.3998547
-H 0.9911433 -2.4036938 -0.5543701
-C 1.3138575 0.8790860 -0.8604200
-H 1.5434350 1.7620969 -1.4663835
-C 1.3350589 0.6821197 0.6068614
-H 1.8544508 1.6025883 1.0822031
-C -0.3166859 0.2854289 1.1137109
-C -0.5034528 -0.9164956 0.2192204
-C -2.2681237 0.7887021 -0.1497149
-H -0.0284192 0.0667241 2.1210758
-H -0.8480777 -1.7330129 0.8984321
-H -3.3271859 1.0223085 -0.3433559
-C -1.4232657 1.2226959 0.8801647
-H -1.9498537 1.9919730 1.4969012
-C -1.7388401 -0.5253267 -0.6429977
-H -1.7246678 -0.7263356 -1.6664218
-H -2.5100398 -1.4383608 -0.2917388
-22
--388.106861148     xinge                    runpoint      175     runisomer      105     352.26
-C 1.8292489 -0.6616241 0.6781406
-H 1.4732540 -1.2046263 1.5123024
-H 2.8745111 -0.8192486 0.3510502
-C 1.0154722 -0.2792571 -1.4853353
-H 0.8418429 -0.1235961 -2.7060596
-C 0.8295716 -1.1721417 -0.3910726
-H 1.0108275 -2.4301204 -0.5681575
-C 1.3073749 0.8888010 -0.8766045
-H 1.5569063 1.7269590 -1.4454309
-C 1.3383579 0.6809115 0.6133178
-H 1.7793371 1.5272736 1.1033704
-C -0.3026234 0.2868356 1.1151224
-C -0.5068913 -0.9318549 0.2250949
-C -2.2741994 0.7934963 -0.1552700
-H 0.0253628 0.1469831 2.1039039
-H -0.8836891 -1.7195655 0.8960630
-H -3.3480478 1.0432624 -0.3208255
-C -1.4227945 1.2207802 0.8942072
-H -2.0004819 2.0405764 1.4998042
-C -1.7444504 -0.5233671 -0.6461571
-H -1.6755544 -0.7297135 -1.7564013
-H -2.4671144 -1.4263911 -0.3260514
-22
--388.096130914     xinge                    runpoint      176     runisomer      105     325.092
-C 1.8238420 -0.6577323 0.6779724
-H 1.4973861 -1.2540296 1.5364329
-H 2.8825523 -0.8088943 0.3534458
-C 1.0231841 -0.2872627 -1.4909552
-H 0.8194560 -0.1273856 -2.7143008
-C 0.8328037 -1.1735320 -0.3826434
-H 1.0257024 -2.4240876 -0.5810877
-C 1.3009605 0.8976255 -0.8928553
-H 1.5706232 1.7098371 -1.4284209
-C 1.3399140 0.6822965 0.6188097
-H 1.7066656 1.4541408 1.1337719
-C -0.2866174 0.2901040 1.1156126
-C -0.5122273 -0.9465750 0.2320119
-C -2.2787346 0.7977758 -0.1588566
-H 0.0729703 0.2218188 2.1036785
-H -0.9133481 -1.7090369 0.8901836
-H -3.3577646 1.0686107 -0.2987893
-C -1.4263889 1.2196856 0.9068242
-H -2.0290077 2.0768669 1.4985346
-C -1.7514423 -0.5244185 -0.6497621
-H -1.6237826 -0.7266382 -1.8373429
-H -2.4192950 -1.3944231 -0.3687212
-22
--388.079547352     xinge                    runpoint      177     runisomer      105     284.877
-C 1.8190859 -0.6565439 0.6775316
-H 1.5312433 -1.3011406 1.5674602
-H 2.8842166 -0.7989194 0.3606448
-C 1.0311659 -0.2919270 -1.5000464
-H 0.8010385 -0.1471355 -2.6893317
-C 0.8367953 -1.1808806 -0.3748516
-H 1.0354087 -2.3861191 -0.5917936
-C 1.2944577 0.9041372 -0.9080281
-H 1.5883533 1.7232127 -1.4244103
-C 1.3384341 0.6842026 0.6216717
-H 1.6501614 1.4094621 1.1880229
-C -0.2690690 0.2952703 1.1152101
-C -0.5191603 -0.9599056 0.2397481
-C -2.2816889 0.8016439 -0.1601763
-H 0.1131577 0.2886820 2.1204114
-H -0.9376648 -1.7058983 0.8842672
-H -3.3547133 1.0966510 -0.2779694
-C -1.4341965 1.2195845 0.9177420
-H -2.0324787 2.0962066 1.4915795
-C -1.7588011 -0.5278799 -0.6551864
-H -1.5726270 -0.7148554 -1.8939560
-H -2.3753720 -1.3510542 -0.4172733
-22
--388.076339850     xinge                    runpoint      178     runisomer      105     277.894
-C 1.8151689 -0.6586118 0.6774963
-H 1.5748557 -1.3380732 1.5963228
-H 2.8789074 -0.7891116 0.3718096
-C 1.0392036 -0.2932683 -1.5118873
-H 0.7874104 -0.1822149 -2.6351223
-C 0.8413848 -1.1936934 -0.3680192
-H 1.0401192 -2.3205570 -0.5994955
-C 1.2880510 0.9082370 -0.9217881
-H 1.6098572 1.7656801 -1.4333659
-C 1.3333695 0.6855757 0.6209588
-H 1.6154223 1.4052645 1.2736978
-C -0.2502947 0.3023117 1.1144383
-C -0.5273017 -0.9712478 0.2480416
-C -2.2829476 0.8051057 -0.1590281
-H 0.1426664 0.3456096 2.1476294
-H -0.9577705 -1.7135824 0.8814605
-H -3.3397467 1.1261595 -0.2594317
-C -1.4459401 1.2203609 0.9266538
-H -2.0108966 2.0975354 1.4794461
-C -1.7650336 -0.5321671 -0.6632020
-H -1.5250081 -0.6940874 -1.9197872
-H -2.3497214 -1.3136888 -0.4670301
-22
--388.093502101     xinge                    runpoint      179     runisomer      105     318.664
-C 1.8122056 -0.6641477 0.6783366
-H 1.6263738 -1.3595122 1.6171361
-H 2.8682487 -0.7795107 0.3853208
-C 1.0471607 -0.2916080 -1.5251314
-H 0.7779607 -0.2308171 -2.5627707
-C 0.8463136 -1.2107430 -0.3623814
-H 1.0411245 -2.2387747 -0.6047697
-C 1.2823072 0.9110684 -0.9345210
-H 1.6300997 1.8226828 -1.4474675
-C 1.3252372 0.6875870 0.6177776
-H 1.5964004 1.4256221 1.3756544
-C -0.2306489 0.3111921 1.1139135
-C -0.5363041 -0.9802964 0.2567030
-C -2.2823349 0.8080749 -0.1553131
-H 0.1580022 0.3905494 2.1771205
-H -0.9742727 -1.7329647 0.8832786
-H -3.3160183 1.1565468 -0.2444560
-C -1.4609557 1.2216338 0.9332449
-H -1.9670404 2.0833164 1.4643809
-C -1.7684715 -0.5352262 -0.6741858
-H -1.4832396 -0.6648849 -1.9129621
-H -2.3587030 -1.3038107 -0.5130869
-22
--388.110182163     xinge                    runpoint      180     runisomer      105     359.363
-C 1.8101952 -0.6729973 0.6803255
-H 1.6827517 -1.3629572 1.6271496
-H 2.8557756 -0.7703140 0.3989171
-C 1.0551578 -0.2874775 -1.5374669
-H 0.7688529 -0.2902135 -2.4950443
-C 0.8511125 -1.2295782 -0.3578526
-H 1.0421506 -2.1651350 -0.6114619
-C 1.2778256 0.9139992 -0.9467077
-H 1.6431557 1.8778738 -1.4586061
-C 1.3147212 0.6916776 0.6140236
-H 1.5861193 1.4495501 1.4704205
-C -0.2106208 0.3218339 1.1140736
-C -0.5459194 -0.9871055 0.2656656
-C -2.2796630 0.8104109 -0.1490357
-H 0.1570523 0.4216427 2.2022928
-H -0.9865902 -1.7616989 0.8890424
-H -3.2882965 1.1878577 -0.2344038
-C -1.4781904 1.2226750 0.9371426
-H -1.9068945 2.0607745 1.4509751
-C -1.7684837 -0.5362680 -0.6878786
-H -1.4489073 -0.6280705 -1.8745327
-H -2.4064539 -1.3273726 -0.5549886
-22
--388.109286924     xinge                    runpoint      181     runisomer      105     358.435
-C 1.8090322 -0.6846783 0.6835284
-H 1.7403373 -1.3485565 1.6265162
-H 2.8460544 -0.7617015 0.4099641
-C 1.0636663 -0.2813768 -1.5458656
-H 0.7522555 -0.3587998 -2.4639357
-C 0.8550542 -1.2465329 -0.3538217
-H 1.0499900 -2.1371695 -0.6282814
-C 1.2749948 0.9180250 -0.9586119
-H 1.6449971 1.9198487 -1.4620082
-C 1.3023097 0.6983456 0.6110170
-H 1.5811565 1.4653644 1.5417555
-C -0.1908559 0.3340810 1.1151176
-C -0.5559689 -0.9920216 0.2749497
-C -2.2748542 0.8119626 -0.1403313
-H 0.1396194 0.4377185 2.2190782
-H -0.9932764 -1.7950220 0.8965392
-H -3.2616047 1.2204807 -0.2305744
-C -1.4962353 1.2223281 0.9378760
-H -1.8394530 2.0430775 1.4467798
-C -1.7660783 -0.5364246 -0.7033722
-H -1.4225524 -0.5847404 -1.8091379
-H -2.4783394 -1.3672629 -0.5963599
-22
--388.102667930     xinge                    runpoint      182     runisomer      105     347.131
-C 1.8086104 -0.6984387 0.6877551
-H 1.7953214 -1.3191185 1.6184701
-H 2.8430738 -0.7536466 0.4159108
-C 1.0729041 -0.2736573 -1.5488428
-H 0.7236604 -0.4371770 -2.4844370
-C 0.8576320 -1.2592795 -0.3497147
-H 1.0689804 -2.1763876 -0.6619279
-C 1.2739608 0.9237398 -0.9702626
-H 1.6338726 1.9426680 -1.4560316
-C 1.2884269 0.7073761 0.6094145
-H 1.5802027 1.4687567 1.5814751
-C -0.1721306 0.3476601 1.1170353
-C -0.5662816 -0.9955131 0.2845711
-C -2.2681107 0.8125955 -0.1295190
-H 0.1072825 0.4385406 2.2258545
-H -0.9929456 -1.8274437 0.9032661
-H -3.2393632 1.2545186 -0.2340001
-C -1.5136258 1.2193710 0.9350959
-H -1.7733890 2.0454132 1.4600243
-C -1.7628396 -0.5370821 -0.7192462
-H -1.4025896 -0.5365081 -1.7281818
-H -2.5548367 -1.4027793 -0.6400587
-22
--388.116285485     xinge                    runpoint      183     runisomer      105     376.562
-C 1.8089431 -0.7133010 0.6924855
-H 1.8442936 -1.2801811 1.6097501
-H 2.8483983 -0.7458690 0.4148808
-C 1.0820923 -0.2650565 -1.5480935
-H 0.6907411 -0.5219533 -2.5352969
-C 0.8591772 -1.2693462 -0.3459999
-H 1.0938697 -2.2591724 -0.7057621
-C 1.2746709 0.9314351 -0.9814792
-H 1.6099439 1.9448947 -1.4413290
-C 1.2735438 0.7182501 0.6094680
-H 1.5826853 1.4590836 1.5863706
-C -0.1553078 0.3621650 1.1196237
-C -0.5766490 -0.9980188 0.2944677
-C -2.2600512 0.8122108 -0.1171862
-H 0.0630411 0.4248581 2.2233939
-H -0.9850001 -1.8542569 0.9074104
-H -3.2220205 1.2890921 -0.2451912
-C -1.5292745 1.2136043 0.9292600
-H -1.7119443 2.0725517 1.4921657
-C -1.7602917 -0.5389361 -0.7332666
-H -1.3828805 -0.4849756 -1.6545709
-H -2.6216567 -1.4213883 -0.6870845
-22
--388.122112492     xinge                    runpoint      184     runisomer      105     390.56
-C 1.8101914 -0.7281699 0.6968507
-H 1.8849520 -1.2392410 1.6100396
-H 2.8602850 -0.7380326 0.4061690
-C 1.0901347 -0.2567876 -1.5460895
-H 0.6653351 -0.6043075 -2.5867685
-C 0.8603041 -1.2793440 -0.3435594
-H 1.1163091 -2.3492003 -0.7476762
-C 1.2768887 0.9410334 -0.9918900
-H 1.5750725 1.9295521 -1.4205692
-C 1.2581945 0.7303560 0.6111561
-H 1.5883229 1.4376449 1.5564279
-C -0.1412790 0.3770708 1.1225016
-C -0.5867995 -0.9998678 0.3044524
-C -2.2516925 0.8107368 -0.1042317
-H 0.0108722 0.3983005 2.2148751
-H -0.9699006 -1.8724219 0.9083325
-H -3.2072503 1.3221478 -0.2639140
-C -1.5423649 1.2063620 0.9219900
-H -1.6541883 2.1129984 1.5340200
-C -1.7599177 -0.5422734 -0.7426111
-H -1.3521301 -0.4297785 -1.6193219
-H -2.6701217 -1.4176556 -0.7374584
-22
--388.110107356     xinge                    runpoint      185     runisomer      105     363.389
-C 1.8125786 -0.7420813 0.6999145
-H 1.9164618 -1.2030609 1.6283351
-H 2.8745114 -0.7300447 0.3903829
-C 1.0963463 -0.2499633 -1.5443027
-H 0.6550430 -0.6756252 -2.6209257
-C 0.8613794 -1.2907292 -0.3428930
-H 1.1311207 -2.4237211 -0.7796295
-C 1.2801868 0.9518804 -1.0009470
-H 1.5328794 1.9053372 -1.3987152
-C 1.2429183 0.7430202 0.6141626
-H 1.5973665 1.4077029 1.4949857
-C -0.1309020 0.3917866 1.1251656
-C -0.5964055 -1.0012395 0.3142016
-C -2.2442717 0.8081008 -0.0918014
-H -0.0448528 0.3610785 2.2053354
-H -0.9491276 -1.8809692 0.9067286
-H -3.1915068 1.3509895 -0.2891852
-C -1.5519528 1.1995248 0.9154158
-H -1.6003115 2.1503309 1.5728184
-C -1.7624568 -0.5471910 -0.7461108
-H -1.3042947 -0.3692283 -1.6349126
-H -2.6953708 -1.3902527 -0.7905461
-22
--388.098688025     xinge                    runpoint      186     runisomer      105     332.554
-C 1.8163202 -0.7544833 0.7012387
-H 1.9387738 -1.1742611 1.6666681
-H 2.8861787 -0.7222011 0.3691942
-C 1.1004691 -0.2453121 -1.5433074
-H 0.6630876 -0.7299434 -2.6303366
-C 0.8625392 -1.3039349 -0.3441062
-H 1.1360986 -2.4721218 -0.7978956
-C 1.2839729 0.9625994 -1.0079413
-H 1.4883964 1.8875184 -1.3831061
-C 1.2281199 0.7553891 0.6176987
-H 1.6116860 1.3759470 1.4107719
-C -0.1249239 0.4057254 1.1271704
-C -0.6051036 -1.0021470 0.3232782
-C -2.2389670 0.8042121 -0.0810884
-H -0.1000524 0.3155699 2.1997571
-H -0.9249656 -1.8810842 0.9045873
-H -3.1717710 1.3731120 -0.3195066
-C -1.5570012 1.1945874 0.9114091
-H -1.5524894 2.1732187 1.5991091
-C -1.7671077 -0.5532189 -0.7455545
-H -1.2490663 -0.3061994 -1.6798723
-H -2.6955488 -1.3406104 -0.8450482
-22
--388.086368566     xinge                    runpoint      187     runisomer      105     300.625
-C 1.8215734 -0.7652571 0.7011467
-H 1.9516672 -1.1510577 1.7175903
-H 2.8913377 -0.7151048 0.3448765
-C 1.1025147 -0.2431981 -1.5432003
-H 0.6900893 -0.7636434 -2.6133108
-C 0.8638108 -1.3188716 -0.3470756
-H 1.1306159 -2.4902466 -0.8011854
-C 1.2876646 0.9714765 -1.0121875
-H 1.4460841 1.8933238 -1.3813574
-C 1.2138373 0.7662138 0.6202768
-H 1.6369672 1.3547477 1.3205886
-C -0.1239126 0.4183489 1.1283724
-C -0.6125330 -1.0024433 0.3311464
-C -2.2365957 0.7989900 -0.0730651
-H -0.1513102 0.2641982 2.2003015
-H -0.9001842 -1.8758051 0.9049057
-H -3.1466106 1.3868608 -0.3532208
-C -1.5566856 1.1924417 0.9112095
-H -1.5133844 2.1765853 1.6079445
-C -1.7724249 -0.5593557 -0.7432950
-H -1.2008515 -0.2473440 -1.7264382
-H -2.6722708 -1.2731257 -0.8993318
-22
--388.075732543     xinge                    runpoint      188     runisomer      105     275.262
-C 1.8283478 -0.7744578 0.7003724
-H 1.9549083 -1.1303032 1.7688784
-H 2.8879419 -0.7094607 0.3198129
-C 1.1026585 -0.2437057 -1.5438206
-H 0.7349892 -0.7749791 -2.5716585
-C 0.8651729 -1.3351798 -0.3515480
-H 1.1148898 -2.4775407 -0.7896216
-C 1.2909424 0.9776226 -1.0134650
-H 1.4069803 1.9287637 -1.3961467
-C 1.1996355 0.7739515 0.6200242
-H 1.6832748 1.3604901 1.2458862
-C -0.1282162 0.4291793 1.1290372
-C -0.6183844 -1.0019027 0.3372483
-C -2.2373995 0.7924316 -0.0681976
-H -0.1957360 0.2097223 2.2050404
-H -0.8775301 -1.8690565 0.9110017
-H -3.1165505 1.3918078 -0.3888506
-C -1.5506551 1.1934107 0.9152470
-H -1.4851999 2.1599730 1.5979357
-C -1.7769932 -0.5643664 -0.7406975
-H -1.1687252 -0.1982039 -1.7579288
-H -2.6325325 -1.1964572 -0.9523898
-22
--388.079920699     xinge                    runpoint      189     runisomer      105     285.92
-C 1.8364028 -0.7821137 0.6995854
-H 1.9489042 -1.1098682 1.8094795
-H 2.8762734 -0.7058563 0.2960318
-C 1.1012254 -0.2466445 -1.5447219
-H 0.7950058 -0.7645527 -2.5111793
-C 0.8665558 -1.3522524 -0.3571408
-H 1.0898975 -2.4369433 -0.7647330
-C 1.2937030 0.9815875 -1.0122361
-H 1.3693082 1.9817599 -1.4226339
-C 1.1854146 0.7779198 0.6161832
-H 1.7553477 1.3997537 1.1954867
-C -0.1379357 0.4377841 1.1296786
-C -0.6224576 -1.0003742 0.3411230
-C -2.2409702 0.7846556 -0.0662940
-H -0.2307941 0.1553902 2.2095061
-H -0.8591173 -1.8639396 0.9253463
-H -3.0839772 1.3889049 -0.4253914
-C -1.5391504 1.1972380 0.9230552
-H -1.4692969 2.1269694 1.5708762
-C -1.7792127 -0.5667909 -0.7381625
-H -1.1562429 -0.1618920 -1.7670583
-H -2.5912190 -1.1246822 -1.0055809
-22
--388.095879034     xinge                    runpoint      190     runisomer      105     323.235
-C 1.8452183 -0.7881851 0.6992020
-H 1.9348828 -1.0890941 1.8321193
-H 2.8589830 -0.7045906 0.2748405
-C 1.0987537 -0.2513881 -1.5448809
-H 0.8649409 -0.7372930 -2.4448987
-C 0.8677909 -1.3690233 -0.3632758
-H 1.0578445 -2.3774665 -0.7304140
-C 1.2957967 0.9844468 -1.0092945
-H 1.3317782 2.0332180 -1.4527432
-C 1.1723978 0.7791454 0.6097476
-H 1.8408673 1.4592664 1.1584715
-C -0.1528975 0.4437878 1.1307924
-C -0.6246925 -0.9979253 0.3425318
-C -2.2463748 0.7758897 -0.0665786
-H -0.2544840 0.1046079 2.2093367
-H -0.8460216 -1.8610139 0.9483426
-H -3.0526377 1.3803859 -0.4624723
-C -1.5229834 1.2030087 0.9333099
-H -1.4659427 2.0865286 1.5326054
-C -1.7773396 -0.5651719 -0.7354128
-H -1.1634131 -0.1396121 -1.7516945
-H -2.5685468 -1.0742302 -1.0637306
-22
--388.100487479     xinge                    runpoint      191     runisomer      105     333.316
-C 1.8540565 -0.7925870 0.6993882
-H 1.9146868 -1.0684505 1.8335405
-H 2.8406852 -0.7056070 0.2566338
-C 1.0960062 -0.2566648 -1.5422786
-H 0.9370880 -0.7052544 -2.3977555
-C 0.8685282 -1.3835067 -0.3690470
-H 1.0229978 -2.3195392 -0.6947271
-C 1.2969506 0.9868888 -1.0053579
-H 1.2946892 2.0683764 -1.4796924
-C 1.1622529 0.7791340 0.6019359
-H 1.9205592 1.5202322 1.1222220
-C -0.1725907 0.4468981 1.1326787
-C -0.6251379 -0.9948677 0.3415112
-C -2.2524297 0.7664376 -0.0679583
-H -0.2656584 0.0603910 2.2019507
-H -0.8383451 -1.8579453 0.9779011
-H -3.0266142 1.3692199 -0.5002277
-C -1.5033843 1.2090548 0.9439798
-H -1.4742421 2.0552344 1.4943017
-C -1.7706845 -0.5589403 -0.7320911
-H -1.1877242 -0.1310743 -1.7127733
-H -2.5748220 -1.0530898 -1.1304286
-22
--388.084655908     xinge                    runpoint      192     runisomer      105     295.864
-C 1.8620999 -0.7952149 0.7000685
-H 1.8904800 -1.0492248 1.8144043
-H 2.8268489 -0.7085682 0.2410579
-C 1.0936291 -0.2609315 -1.5343724
-H 1.0051961 -0.6842961 -2.4009923
-C 0.8682639 -1.3926102 -0.3732403
-H 0.9913449 -2.2970389 -0.6700539
-C 1.2968526 0.9891134 -1.0009296
-H 1.2592655 2.0792034 -1.4991786
-C 1.1560126 0.7788589 0.5934059
-H 1.9806254 1.5701882 1.0814900
-C -0.1961347 0.4469299 1.1354067
-C -0.6239027 -0.9916256 0.3383205
-C -2.2580442 0.7566682 -0.0693424
-H -0.2641892 0.0249246 2.1870468
-H -0.8356096 -1.8508659 1.0101383
-H -3.0088265 1.3580401 -0.5386864
-C -1.4817511 1.2132969 0.9528062
-H -1.4929240 2.0545546 1.4700441
-C -1.7605440 -0.5489293 -0.7284111
-H -1.2241773 -0.1343321 -1.6544128
-H -2.5993879 -1.0550773 -1.2002963
-22
--388.074710151     xinge                    runpoint      193     runisomer      105     274.844
-C 1.8686369 -0.7959342 0.7008623
-H 1.8644552 -1.0334255 1.7796591
-H 2.8219606 -0.7130999 0.2276702
-C 1.0916535 -0.2638823 -1.5208162
-H 1.0701864 -0.6772363 -2.4604404
-C 0.8667238 -1.3940733 -0.3750629
-H 0.9661983 -2.3345647 -0.6646460
-C 1.2952295 0.9910500 -0.9962817
-H 1.2269796 2.0630344 -1.5090561
-C 1.1539877 0.7787753 0.5844525
-H 2.0140433 1.6030034 1.0360268
-C -0.2223009 0.4438015 1.1388324
-C -0.6211337 -0.9885586 0.3333351
-C -2.2624825 0.7470187 -0.0699105
-H -0.2509456 -0.0006844 2.1665722
-H -0.8371346 -1.8362731 1.0406413
-H -2.9997904 1.3480299 -0.5769014
-C -1.4594490 1.2147229 0.9583938
-H -1.5212972 2.0945096 1.4660055
-C -1.7491266 -0.5366656 -0.7246586
-H -1.2644193 -0.1448214 -1.5863347
-H -2.6241401 -1.0691943 -1.2623547
-22
--388.092556209     xinge                    runpoint      194     runisomer      105     313.047
-C 1.8732573 -0.7945511 0.7009635
-H 1.8384659 -1.0237735 1.7390836
-H 2.8276884 -0.7190537 0.2168296
-C 1.0899420 -0.2666265 -1.5043702
-H 1.1345862 -0.6714005 -2.5460521
-C 0.8641276 -1.3893014 -0.3749597
-H 0.9451794 -2.4144909 -0.6728176
-C 1.2918842 0.9924469 -0.9914896
-H 1.1991318 2.0216251 -1.5091145
-C 1.1560352 0.7790692 0.5752431
-H 2.0181845 1.6162475 0.9877021
-C -0.2495766 0.4374960 1.1426447
-C -0.6170172 -0.9858513 0.3269399
-C -2.2654208 0.7379877 -0.0692028
-H -0.2276038 -0.0165199 2.1445021
-H -0.8422334 -1.8122959 1.0655412
-H -2.9975366 1.3386241 -0.6125496
-C -1.4379420 1.2145423 0.9608097
-H -1.5573317 2.1606097 1.4739128
-C -1.7385433 -0.5238419 -0.7201986
-H -1.2953679 -0.1537644 -1.5277289
-H -2.6366200 -1.0873261 -1.3076673
-22
--388.098186510     xinge                    runpoint      195     runisomer      105     327.265
-C 1.8759242 -0.7908313 0.6991948
-H 1.8136133 -1.0234462 1.7061043
-H 2.8423264 -0.7265815 0.2100878
-C 1.0886663 -0.2700892 -1.4879924
-H 1.1968465 -0.6564405 -2.6258252
-C 0.8607663 -1.3813962 -0.3738177
-H 0.9253859 -2.5003194 -0.6839662
-C 1.2867108 0.9927342 -0.9864630
-H 1.1764941 1.9616040 -1.5015050
-C 1.1617654 0.7797862 0.5658981
-H 1.9932434 1.6097562 0.9393295
-C -0.2762983 0.4280236 1.1464321
-C -0.6117765 -0.9834862 0.3194708
-C -2.2668213 0.7300848 -0.0670422
-H -0.1962940 -0.0237484 2.1262197
-H -0.8503190 -1.7791653 1.0821725
-H -2.9987663 1.3282363 -0.6424269
-C -1.4189008 1.2149208 0.9606642
-H -1.5961710 2.2286659 1.4813847
-C -1.7305431 -0.5121515 -0.7135034
-H -1.3015113 -0.1493247 -1.5045892
-H -2.6309645 -1.1047691 -1.3313336
-22
--388.084104992     xinge                    runpoint      196     runisomer      105     295.83
-C 1.8768782 -0.7846030 0.6945047
-H 1.7902382 -1.0349749 1.6921873
-H 2.8619253 -0.7359673 0.2096234
-C 1.0881328 -0.2745354 -1.4735013
-H 1.2536352 -0.6292517 -2.6813366
-C 0.8567848 -1.3725766 -0.3721991
-H 0.9060068 -2.5669343 -0.6914710
-C 1.2797310 0.9908456 -0.9808930
-H 1.1588624 1.8958200 -1.4917642
-C 1.1705872 0.7808044 0.5564880
-H 1.9422851 1.5858089 0.8946354
-C -0.3008500 0.4154108 1.1497864
-C -0.6056573 -0.9812725 0.3111899
-C -2.2667690 0.7237686 -0.0634183
-H -0.1592394 -0.0240637 2.1170430
-H -0.8609854 -1.7392124 1.0894501
-H -3.0002909 1.3153389 -0.6634307
-C -1.4039286 1.2175610 0.9583453
-H -1.6322403 2.2808714 1.4805729
-C -1.7257488 -0.5025572 -0.7040906
-H -1.2770217 -0.1264581 -1.5277106
-H -2.6053020 -1.1188997 -1.3313167
-22
--388.075569488     xinge                    runpoint      197     runisomer      105     273.085
-C 1.8764213 -0.7759255 0.6867399
-H 1.7687414 -1.0583746 1.6988266
-H 2.8820583 -0.7473787 0.2172189
-C 1.0886161 -0.2798656 -1.4618621
-H 1.3018568 -0.5907902 -2.7043608
-C 0.8522641 -1.3640169 -0.3703717
-H 0.8874024 -2.6023193 -0.6924854
-C 1.2711176 0.9852777 -0.9742232
-H 1.1447910 1.8427376 -1.4890931
-C 1.1815753 0.7816494 0.5469689
-H 1.8729758 1.5511555 0.8589537
-C -0.3218786 0.3997075 1.1524570
-C -0.5988961 -0.9788801 0.3022861
-C -2.2653788 0.7193920 -0.0584014
-H -0.1187302 -0.0187261 2.1200375
-H -0.8740871 -1.6966074 1.0880342
-H -3.0000346 1.2992236 -0.6733915
-C -1.3942386 1.2234129 0.9540036
-H -1.6610764 2.3079817 1.4683400
-C -1.7232104 -0.4948067 -0.6937903
-H -1.2328451 -0.0931890 -1.5785900
-H -2.5601830 -1.1284090 -1.3074186
-22
--388.073745799     xinge                    runpoint      198     runisomer      105     268.136
-C 1.8747557 -0.7651564 0.6767931
-H 1.7502992 -1.0903466 1.7165505
-H 2.8990967 -0.7607235 0.2335466
-C 1.0903092 -0.2858793 -1.4535932
-H 1.3390576 -0.5436423 -2.6921463
-C 0.8472806 -1.3563126 -0.3684854
-H 0.8703181 -2.6019145 -0.6860634
-C 1.2611297 0.9748257 -0.9659569
-H 1.1325642 1.8182894 -1.5022435
-C 1.1932309 0.7811600 0.5370754
-H 1.8002494 1.5207271 0.8404168
-C -0.3384348 0.3810596 1.1544454
-C -0.5917113 -0.9758787 0.2928789
-C -2.2627473 0.7171570 -0.0521036
-H -0.0774938 -0.0079058 2.1344420
-H -0.8898034 -1.6567633 1.0801217
-H -2.9974729 1.2803169 -0.6715110
-C -1.3904564 1.2327722 0.9477238
-H -1.6797287 2.3067481 1.4443947
-C -1.7214495 -0.4882729 -0.6848060
-H -1.1843579 -0.0604095 -1.6319231
-H -2.4984406 -1.1333640 -1.2614232
-22
--388.077650290     xinge                    runpoint      199     runisomer      105     279.652
-C 1.8719794 -0.7528339 0.6659839
-H 1.7364116 -1.1256850 1.7324292
-H 2.9107638 -0.7756173 0.2579933
-C 1.0933109 -0.2924002 -1.4489495
-H 1.3634448 -0.4911649 -2.6453725
-C 0.8419359 -1.3497602 -0.3666559
-H 0.8556275 -2.5652960 -0.6721906
-C 1.2499352 0.9597429 -0.9563104
-H 1.1223839 1.8228790 -1.5312074
-C 1.2036252 0.7774673 0.5263235
-H 1.7443732 1.5176757 0.8497018
-C -0.3500314 0.3598307 1.1559546
-C -0.5843029 -0.9718303 0.2830727
-C -2.2589426 0.7170888 -0.0446653
-H -0.0388952 0.0089474 2.1560353
-H -0.9084948 -1.6252778 1.0686236
-H -2.9937293 1.2601922 -0.6585004
-C -1.3925409 1.2453123 0.9396067
-H -1.6867826 2.2784643 1.4103656
-C -1.7191099 -0.4824110 -0.6782484
-H -1.1423187 -0.0348412 -1.6718824
-H -2.4264308 -1.1364155 -1.1982231
-22
--388.094270795     xinge                    runpoint      200     runisomer      105     323.122
-C 1.8681356 -0.7395421 0.6554845
-H 1.7280545 -1.1591870 1.7365922
-H 2.9162521 -0.7914178 0.2888271
-C 1.0975970 -0.2992951 -1.4478706
-H 1.3742103 -0.4374897 -2.5688280
-C 0.8363636 -1.3443835 -0.3649843
-H 0.8442660 -2.4957896 -0.6516500
-C 1.2375976 0.9417010 -0.9462674
-H 1.1164496 1.8420432 -1.5662072
-C 1.2117221 0.7695123 0.5146248
-H 1.7150852 1.5554734 0.8927267
-C -0.3566222 0.3366935 1.1572446
-C -0.5768862 -0.9664120 0.2730681
-C -2.2540252 0.7190292 -0.0362502
-H -0.0065137 0.0321159 2.1790879
-H -0.9302528 -1.6065193 1.0557009
-H -2.9914116 1.2413319 -0.6364572
-C -1.3998061 1.2600122 0.9297365
-H -1.6827568 2.2298871 1.3701280
-C -1.7147923 -0.4764938 -0.6741006
-H -1.1129066 -0.0196126 -1.6913429
-H -2.3558147 -1.1451007 -1.1270422
-22
--388.120143219     xinge                    runpoint      201     runisomer      105     385.546
-C 1.8632529 -0.7258461 0.6461326
-H 1.7252876 -1.1866596 1.7239960
-H 2.9161183 -0.8072898 0.3234937
-C 1.1029340 -0.3064063 -1.4496264
-H 1.3726520 -0.3877965 -2.4753020
-C 0.8307382 -1.3397208 -0.3635003
-H 0.8371911 -2.4030303 -0.6266105
-C 1.2242335 0.9226514 -0.9369316
-H 1.1167574 1.8595283 -1.5956893
-C 1.2182608 0.7587204 0.5031102
-H 1.7011353 1.6183555 0.9609152
-C -0.3585007 0.3126050 1.1585043
-C -0.5697199 -0.9595356 0.2632607
-C -2.2480938 0.7226688 -0.0270829
-H 0.0166072 0.0609027 2.1983379
-H -0.9543206 -1.6024464 1.0414139
-H -2.9940291 1.2265504 -0.6083517
-C -1.4109763 1.2749870 0.9180386
-H -1.6711240 2.1764469 1.3312325
-C -1.7070152 -0.4694108 -0.6717121
-H -1.0995850 -0.0160237 -1.6879677
-H -2.3022945 -1.1723360 -1.0598377
-22
--388.127717058     xinge                    runpoint      202     runisomer      105     402.859
-C 1.8573673 -0.7122724 0.6384422
-H 1.7272472 -1.2052293 1.6939114
-H 2.9119683 -0.8222895 0.3589515
-C 1.1087060 -0.3135216 -1.4521798
-H 1.3643785 -0.3479754 -2.3926940
-C 0.8252598 -1.3343162 -0.3620419
-H 0.8353489 -2.3087023 -0.6019881
-C 1.2100661 0.9041549 -0.9291108
-H 1.1239972 1.8645900 -1.6116330
-C 1.2242850 0.7474264 0.4935576
-H 1.6876752 1.6798736 1.0378228
-C -0.3561495 0.2886839 1.1598144
-C -0.5630984 -0.9513758 0.2542351
-C -2.2413979 0.7276312 -0.0175133
-H 0.0285355 0.0935205 2.2101968
-H -0.9788625 -1.6123536 1.0235873
-H -3.0047808 1.2180350 -0.5770419
-C -1.4243117 1.2874834 0.9041790
-H -1.6588041 2.1441921 1.3059025
-C -1.6949646 -0.4603693 -0.6706432
-H -1.1040104 -0.0243574 -1.6621320
-H -2.2759531 -1.2274200 -1.0037131
-22
--388.105971524     xinge                    runpoint      203     runisomer      105     351.107
-C 1.8505732 -0.6992725 0.6326332
-H 1.7322489 -1.2135544 1.6493414
-H 2.9059130 -0.8354461 0.3920172
-C 1.1138871 -0.3205215 -1.4521983
-H 1.3597259 -0.3223600 -2.3636816
-C 0.8201235 -1.3254071 -0.3601508
-H 0.8397299 -2.2501547 -0.5862963
-C 1.1953902 0.8873226 -0.9232727
-H 1.1377487 1.8521862 -1.6100956
-C 1.2302071 0.7372141 0.4874414
-H 1.6673766 1.7224439 1.1098007
-C -0.3501224 0.2660600 1.1611471
-C -0.5572959 -0.9423253 0.2466342
-C -2.2344758 0.7335395 -0.0081152
-H 0.0286953 0.1273821 2.2133353
-H -1.0012764 -1.6335561 0.9990183
-H -3.0250070 1.2163627 -0.5441881
-C -1.4380442 1.2950855 0.8880301
-H -1.6522039 2.1574370 1.3056761
-C -1.6793121 -0.4500615 -0.6711134
-H -1.1258295 -0.0437521 -1.6170120
-H -2.2718903 -1.3025018 -0.9558729
-22
--388.089428125     xinge                    runpoint      204     runisomer      105     313.735
-C 1.8430787 -0.6871633 0.6286269
-H 1.7379221 -1.2122663 1.5969706
-H 2.8998920 -0.8457919 0.4196721
-C 1.1178854 -0.3275409 -1.4481509
-H 1.3638416 -0.3114879 -2.4093148
-C 0.8154811 -1.3108085 -0.3574664
-H 0.8513420 -2.2584961 -0.5863484
-C 1.1805392 0.8729076 -0.9195833
-H 1.1568798 1.8217409 -1.5904690
-C 1.2359764 0.7288769 0.4856879
-H 1.6385694 1.7380159 1.1682138
-C -0.3409978 0.2457517 1.1623533
-C -0.5525312 -0.9329224 0.2410120
-C -2.2282558 0.7399982 0.0002263
-H 0.0178702 0.1595255 2.2089670
-H -1.0187741 -1.6623920 0.9650242
-H -3.0532660 1.2201579 -0.5098747
-C -1.4509755 1.2980777 0.8707743
-H -1.6501862 2.2121811 1.3287618
-C -1.6617066 -0.4402686 -0.6731773
-H -1.1613614 -0.0712552 -1.5609440
-H -2.2774989 -1.3781475 -0.9107590
-22
--388.105381669     xinge                    runpoint      205     runisomer      105     345.374
-C 1.8352398 -0.6760473 0.6260233
-H 1.7414389 -1.2045026 1.5471898
-H 2.8950913 -0.8523861 0.4393417
-C 1.1212186 -0.3347198 -1.4428550
-H 1.3688638 -0.3146843 -2.4990988
-C 0.8115373 -1.2923215 -0.3544840
-H 0.8697870 -2.3187857 -0.5978214
-C 1.1658625 0.8613048 -0.9178901
-H 1.1798692 1.7769969 -1.5553346
-C 1.2413404 0.7227755 0.4887606
-H 1.6021449 1.7240569 1.2080629
-C -0.3293879 0.2286210 1.1631523
-C -0.5489486 -0.9237678 0.2377334
-C -2.2239753 0.7465227 0.0063685
-H -0.0019772 0.1870698 2.2008469
-H -1.0289095 -1.6950614 0.9204479
-H -3.0858829 1.2267043 -0.4732869
-C -1.4622304 1.2990126 0.8547592
-H -1.6470895 2.2810514 1.3613908
-C -1.6440958 -0.4327721 -0.6757737
-H -1.2013320 -0.1001877 -1.5118980
-H -2.2828159 -1.4376759 -0.8661849
-22
--388.105310147     xinge                    runpoint      206     runisomer      105     344.336
-C 1.8275265 -0.6658400 0.6241622
-H 1.7400246 -1.1956588 1.5126869
-H 2.8916780 -0.8543745 0.4491790
-C 1.1245296 -0.3420612 -1.4398739
-H 1.3659179 -0.3312095 -2.5926674
-C 0.8086154 -1.2738160 -0.3520802
-H 0.8924824 -2.3919485 -0.6109848
-C 1.1516901 0.8523549 -0.9176691
-H 1.2052632 1.7271547 -1.5112574
-C 1.2459564 0.7190304 0.4967269
-H 1.5601571 1.6812150 1.2267955
-C -0.3159145 0.2153531 1.1631713
-C -0.5465953 -0.9154502 0.2369163
-C -2.2228942 0.7525706 0.0091597
-H -0.0281712 0.2076236 2.1945969
-H -1.0299604 -1.7282111 0.8659826
-H -3.1185302 1.2330061 -0.4338096
-C -1.4708005 1.3003392 0.8422373
-H -1.6394744 2.3398427 1.3906706
-C -1.6285381 -0.4290166 -0.6766222
-H -1.2311178 -0.1200599 -1.4985457
-H -2.2825684 -1.4715412 -0.8229025
-22
--388.079397361     xinge                    runpoint      207     runisomer      105     284.453
-C 1.8204284 -0.6564737 0.6224666
-H 1.7318329 -1.1909338 1.5036981
-H 2.8888995 -0.8511230 0.4483216
-C 1.1280712 -0.3494902 -1.4412395
-H 1.3513066 -0.3594091 -2.6659788
-C 0.8070144 -1.2580878 -0.3507997
-H 0.9164272 -2.4506849 -0.6193455
-C 1.1382628 0.8451712 -0.9179827
-H 1.2324831 1.6877968 -1.4692897
-C 1.2494029 0.7175103 0.5092629
-H 1.5156140 1.6132398 1.2243677
-C -0.3011546 0.2064411 1.1620791
-C -0.5453774 -0.9084775 0.2384261
-C -2.2259199 0.7576765 0.0077924
-H -0.0581347 0.2195494 2.1958855
-H -1.0211827 -1.7594099 0.8041245
-H -3.1477558 1.2366418 -0.3917697
-C -1.4757461 1.3035302 0.8346913
-H -1.6266938 2.3753540 1.4091545
-C -1.6164118 -0.4296430 -0.6740093
-H -1.2416917 -0.1242799 -1.5409007
-H -2.2748226 -1.4757320 -0.7827403
-22
--388.066271623     xinge                    runpoint      208     runisomer      105     250.572
-C 1.8143362 -0.6482032 0.6209431
-H 1.7168013 -1.1914255 1.5216980
-H 2.8854492 -0.8423583 0.4370155
-C 1.1318424 -0.3568690 -1.4477301
-H 1.3247747 -0.3969727 -2.7079060
-C 0.8069305 -1.2465811 -0.3508537
-H 0.9392990 -2.4821551 -0.6200332
-C 1.1256953 0.8384982 -0.9177743
-H 1.2624420 1.6764520 -1.4415615
-C 1.2511421 0.7176229 0.5255377
-H 1.4730137 1.5293163 1.2052305
-C -0.2855854 0.2021877 1.1598022
-C -0.5450414 -0.9032178 0.2419168
-C -2.2332824 0.7616248 0.0021198
-H -0.0901912 0.2219490 2.2077066
-H -1.0029676 -1.7875339 0.7389052
-H -3.1718970 1.2361976 -0.3485993
-C -1.4765654 1.3091449 0.8326630
-H -1.6094116 2.3822639 1.4136534
-C -1.6076032 -0.4339231 -0.6691536
-H -1.2404017 -0.1189256 -1.6237364
-H -2.2598905 -1.4501031 -0.7475783
-22
--388.072040823     xinge                    runpoint      209     runisomer      105     262.789
-C 1.8094795 -0.6416352 0.6202536
-H 1.6967762 -1.1932994 1.5585025
-H 2.8799983 -0.8282654 0.4165313
-C 1.1357195 -0.3640231 -1.4594066
-H 1.2876455 -0.4413732 -2.7140629
-C 0.8084739 -1.2399115 -0.3522777
-H 0.9594655 -2.4816372 -0.6121415
-C 1.1141058 0.8318833 -0.9166271
-H 1.2959484 1.6992972 -1.4324418
-C 1.2504478 0.7178644 0.5438930
-H 1.4393224 1.4489694 1.1828876
-C -0.2695974 0.2027234 1.1566668
-C -0.5451915 -0.8998363 0.2468843
-C -2.2443896 0.7645102 -0.0072606
-H -0.1236529 0.2145274 2.2284634
-H -0.9768909 -1.8129663 0.6753641
-H -3.1914185 1.2313988 -0.3066016
-C -1.4733590 1.3169707 0.8357704
-H -1.5887396 2.3602763 1.4039030
-C -1.6014755 -0.4404831 -0.6646468
-H -1.2392171 -0.1145169 -1.7151662
-H -2.2400791 -1.3981993 -0.7191858
-22
--388.080660296     xinge                    runpoint      210     runisomer      105     284.344
-C 1.8059250 -0.6374135 0.6212565
-H 1.6747869 -1.1911757 1.6020033
-H 2.8717359 -0.8094873 0.3889111
-C 1.1394974 -0.3707668 -1.4758463
-H 1.2420580 -0.4900444 -2.6842797
-C 0.8116931 -1.2381907 -0.3550235
-H 0.9758016 -2.4487998 -0.5957998
-C 1.1038593 0.8262761 -0.9150827
-H 1.3307588 1.7444225 -1.4351732
-C 1.2464201 0.7156331 0.5616659
-H 1.4239877 1.4039919 1.1826821
-C -0.2535690 0.2080044 1.1533132
-C -0.5453694 -0.8982909 0.2527277
-C -2.2579518 0.7666576 -0.0191956
-H -0.1580925 0.1976169 2.2526192
-H -0.9455043 -1.8373343 0.6187570
-H -3.2087635 1.2230191 -0.2684827
-C -1.4667296 1.3261068 0.8428545
-H -1.5660426 2.3138974 1.3824874
-C -1.5975657 -0.4478802 -0.6622578
-H -1.2446581 -0.1175639 -1.7921980
-H -2.2206464 -1.3289184 -0.6992949
-22
--388.088199912     xinge                    runpoint      211     runisomer      105     306.369
-C 1.8036159 -0.6359602 0.6245702
-H 1.6541204 -1.1812649 1.6416363
-H 2.8607322 -0.7870290 0.3566306
-C 1.1428979 -0.3768817 -1.4960674
-H 1.1907752 -0.5406090 -2.6235193
-C 0.8165844 -1.2410793 -0.3589767
-H 0.9876870 -2.3871932 -0.5720119
-C 1.0954825 0.8230259 -0.9140264
-H 1.3622887 1.7933611 -1.4396948
-C 1.2384577 0.7091074 0.5767942
-H 1.4335149 1.4167205 1.2234857
-C -0.2379279 0.2177990 1.1504363
-C -0.5451606 -0.8984092 0.2588366
-C -2.2723094 0.7684869 -0.0322958
-H -0.1925823 0.1723419 2.2732945
-H -0.9117843 -1.8625346 0.5736342
-H -3.2275208 1.2124919 -0.2367302
-C -1.4575118 1.3349314 0.8521633
-H -1.5431113 2.2548721 1.3561299
-C -1.5952544 -0.4543919 -0.6627272
-H -1.2585976 -0.1306142 -1.8432265
-H -2.2118254 -1.2590678 -0.6894317
-22
--388.102390413     xinge                    runpoint      212     runisomer      105     338.863
-C 1.8024267 -0.6374272 0.6304463
-H 1.6377307 -1.1622239 1.6703439
-H 2.8479333 -0.7620930 0.3222840
-C 1.1455961 -0.3820375 -1.5182003
-H 1.1369237 -0.5917926 -2.5461303
-C 0.8230464 -1.2475938 -0.3639100
-H 0.9954340 -2.3067821 -0.5431054
-C 1.0894242 0.8229245 -0.9141918
-H 1.3862795 1.8321307 -1.4389338
-C 1.2269285 0.6998029 0.5901961
-H 1.4638830 1.4703420 1.2897794
-C -0.2231652 0.2316789 1.1485642
-C -0.5442990 -0.9000184 0.2646574
-C -2.2858499 0.7704187 -0.0452526
-H -0.2255243 0.1406309 2.2847070
-H -0.8784361 -1.8893047 0.5431704
-H -3.2508044 1.2011727 -0.2130251
-C -1.4465036 1.3410025 0.8614819
-H -1.5224044 2.2053807 1.3373758
-C -1.5935406 -0.4580622 -0.6661994
-H -1.2806706 -0.1540163 -1.8635024
-H -2.2284207 -1.2111574 -0.6903828
-22
--388.103097713     xinge                    runpoint      213     runisomer      105     340.759
-C 1.8022008 -0.6417021 0.6388147
-H 1.6279833 -1.1348805 1.6846057
-H 2.8347816 -0.7358996 0.2884019
-C 1.1473430 -0.3856319 -1.5390896
-H 1.0826559 -0.6457878 -2.4811771
-C 0.8307748 -1.2556437 -0.3693892
-H 1.0014132 -2.2295910 -0.5135284
-C 1.0859554 0.8260908 -0.9160640
-H 1.3999265 1.8532399 -1.4294942
-C 1.2127743 0.6904506 0.6038594
-H 1.5055488 1.5335798 1.3535804
-C -0.2098159 0.2490437 1.1479656
-C -0.5426735 -0.9030485 0.2697334
-C -2.2973535 0.7728518 -0.0570365
-H -0.2549372 0.1050389 2.2834368
-H -0.8474417 -1.9162666 0.5290446
-H -3.2793953 1.1895679 -0.1979538
-C -1.4343552 1.3416576 0.8685923
-H -1.5065259 2.1923339 1.3414050
-C -1.5918446 -0.4579091 -0.6725620
-H -1.3093773 -0.1868030 -1.8521675
-H -2.2791728 -1.1981886 -0.7015302
-22
--388.090480886     xinge                    runpoint      214     runisomer      105     312.406
-C 1.8027877 -0.6484040 0.6493253
-H 1.6264919 -1.1018851 1.6843271
-H 2.8226459 -0.7095542 0.2574193
-C 1.1481858 -0.3867678 -1.5551313
-H 1.0268120 -0.7093403 -2.4637372
-C 0.8391711 -1.2618359 -0.3747621
-H 1.0110472 -2.1923418 -0.4896159
-C 1.0851620 0.8321968 -0.9198637
-H 1.4018812 1.8542720 -1.4106851
-C 1.1969652 0.6827901 0.6187764
-H 1.5504441 1.5861959 1.3980543
-C -0.1984408 0.2691564 1.1486558
-C -0.5402844 -0.9075254 0.2737165
-C -2.3061338 0.7761229 -0.0669611
-H -0.2788601 0.0684139 2.2687795
-H -0.8200726 -1.9402214 0.5316876
-H -3.3109491 1.1771458 -0.1911439
-C -1.4216811 1.3361202 0.8724801
-H -1.4962501 2.2229711 1.3725208
-C -1.5910747 -0.4549586 -0.6815360
-H -1.3422323 -0.2268554 -1.8118403
-H -2.3542554 -1.2110893 -0.7205917
-22
--388.090936120     xinge                    runpoint      215     runisomer      105     314.781
-C 1.8040818 -0.6568986 0.6613281
-H 1.6339291 -1.0675737 1.6732220
-H 2.8123701 -0.6839923 0.2316971
-C 1.1482529 -0.3851412 -1.5654190
-H 0.9677175 -0.7839024 -2.4989458
-C 0.8476575 -1.2635544 -0.3795029
-H 1.0291166 -2.2228402 -0.4754408
-C 1.0869418 0.8406500 -0.9255061
-H 1.3922488 1.8371029 -1.3840242
-C 1.1804504 0.6776159 0.6350053
-H 1.5930307 1.6186394 1.4167056
-C -0.1896014 0.2911842 1.1504333
-C -0.5372004 -0.9134636 0.2763482
-C -2.3119518 0.7804437 -0.0746449
-H -0.2957359 0.0334803 2.2427131
-H -0.7971623 -1.9573410 0.5505559
-H -3.3408785 1.1629019 -0.1916232
-C -1.4091497 1.3262803 0.8737781
-H -1.4899072 2.2755055 1.4185819
-C -1.5929247 -0.4510982 -0.6924250
-H -1.3754731 -0.2707476 -1.7508333
-H -2.4342426 -1.2320476 -0.7442519
-22
--388.107230051     xinge                    runpoint      216     runisomer      105     350.27
-C 1.8060408 -0.6663407 0.6738287
-H 1.6498203 -1.0377841 1.6593581
-H 2.8042038 -0.6599944 0.2134723
-C 1.1472384 -0.3816634 -1.5721368
-H 0.9093806 -0.8578442 -2.5575420
-C 0.8562990 -1.2621231 -0.3835357
-H 1.0526117 -2.3033912 -0.4694110
-C 1.0909858 0.8505511 -0.9325639
-H 1.3728988 1.8086511 -1.3534468
-C 1.1642145 0.6752462 0.6521321
-H 1.6294761 1.6270322 1.4082892
-C -0.1838185 0.3142697 1.1529290
-C -0.5335565 -0.9207696 0.2774315
-C -2.3148133 0.7858652 -0.0799345
-H -0.3047077 0.0023989 2.2096500
-H -0.7792854 -1.9643798 0.5843361
-H -3.3641525 1.1461534 -0.1981420
-C -1.3973693 1.3145562 0.8735467
-H -1.4854228 2.3237673 1.4644457
-C -1.5987791 -0.4478850 -0.7035887
-H -1.4035127 -0.3135246 -1.6880580
-H -2.5039909 -1.2485914 -0.7692801
-22
--388.102384310     xinge                    runpoint      217     runisomer      105     337.961
-C 1.8086546 -0.6757978 0.6855465
-H 1.6726852 -1.0189811 1.6542033
-H 2.7981136 -0.6381924 0.2046186
-C 1.1446818 -0.3774422 -1.5774275
-H 0.8580972 -0.9177263 -2.6118036
-C 0.8654544 -1.2606948 -0.3868937
-H 1.0748118 -2.3953641 -0.4686921
-C 1.0967720 0.8604879 -0.9402960
-H 1.3477794 1.7824244 -1.3257177
-C 1.1492801 0.6757674 0.6695437
-H 1.6570346 1.6104311 1.3740949
-C -0.1815173 0.3375943 1.1556583
-C -0.5295201 -0.9292035 0.2768286
-C -2.3147857 0.7922760 -0.0828420
-H -0.3057763 -0.0235859 2.1758104
-H -0.7668155 -1.9594523 0.6311097
-H -3.3768587 1.1270334 -0.2093782
-C -1.3868266 1.3026216 0.8725154
-H -1.4814916 2.3516609 1.5002883
-C -1.6095367 -0.4463846 -0.7122139
-H -1.4189667 -0.3494824 -1.6552489
-H -2.5552837 -1.2547567 -0.7931326
-22
--388.076166893     xinge                    runpoint      218     runisomer      105     276.953
-C 1.8118506 -0.6844763 0.6953477
-H 1.7009046 -1.0160739 1.6676591
-H 2.7942558 -0.6190429 0.2062630
-C 1.1403162 -0.3731397 -1.5823459
-H 0.8183056 -0.9554475 -2.6472842
-C 0.8752563 -1.2613972 -0.3895031
-H 1.0914425 -2.4722181 -0.4718593
-C 1.1036595 0.8686099 -0.9477951
-H 1.3220315 1.7769680 -1.3093320
-C 1.1366174 0.6790756 0.6865317
-H 1.6740454 1.5702484 1.3172991
-C -0.1829541 0.3604132 1.1581034
-C -0.5252492 -0.9384138 0.2744740
-C -2.3119024 0.7994333 -0.0834967
-H -0.2997469 -0.0441911 2.1479216
-H -0.7599340 -1.9423209 0.6885495
-H -3.3770891 1.1065970 -0.2240679
-C -1.3779152 1.2914826 0.8710891
-H -1.4775367 2.3519959 1.5211912
-C -1.6255545 -0.4471239 -0.7159714
-H -1.4162866 -0.3754944 -1.6779326
-H -2.5845529 -1.2483914 -0.8138757
-22
--388.067467428     xinge                    runpoint      219     runisomer      105     255.113
-C 1.8154085 -0.6919491 0.7029180
-H 1.7336765 -1.0298907 1.7006080
-H 2.7933150 -0.6027873 0.2184557
-C 1.1340799 -0.3690493 -1.5872383
-H 0.7923597 -0.9673882 -2.6582615
-C 0.8856013 -1.2651764 -0.3912462
-H 1.1008616 -2.5212004 -0.4783172
-C 1.1111872 0.8735618 -0.9544217
-H 1.2986357 1.8049239 -1.3097743
-C 1.1269688 0.6847455 0.7022712
-H 1.6808742 1.5115199 1.2437114
-C -0.1881688 0.3820456 1.1598510
-C -0.5208879 -0.9479847 0.2704080
-C -2.3061303 0.8069985 -0.0821039
-H -0.2879450 -0.0595542 2.1312475
-H -0.7586094 -1.9141816 0.7540937
-H -3.3652732 1.0867045 -0.2411152
-C -1.3709530 1.2817628 0.8695036
-H -1.4734921 2.3230144 1.5252719
-C -1.6462977 -0.4501041 -0.7157399
-H -1.3980260 -0.3927098 -1.7439398
-H -2.5910412 -1.2294022 -0.8299355
-22
--388.083201873     xinge                    runpoint      220     runisomer      105     292.214
-C 1.8190154 -0.6981820 0.7089092
-H 1.7706324 -1.0570075 1.7435140
-H 2.7964699 -0.5894438 0.2401608
-C 1.1260510 -0.3652786 -1.5921113
-H 0.7812385 -0.9525564 -2.6435268
-C 0.8962697 -1.2723232 -0.3920307
-H 1.1028248 -2.5372346 -0.4876970
-C 1.1192786 0.8756223 -0.9602081
-H 1.2760356 1.8599915 -1.3248199
-C 1.1205240 0.6917249 0.7156935
-H 1.6825218 1.4461493 1.1635597
-C -0.1969292 0.4018236 1.1607158
-C -0.5165850 -0.9574914 0.2647790
-C -2.2973937 0.8145696 -0.0789254
-H -0.2718680 -0.0693123 2.1277684
-H -0.7625526 -1.8770164 0.8249426
-H -3.3440962 1.0698058 -0.2596798
-C -1.3661910 1.2738273 0.8678860
-H -1.4697469 2.2668751 1.5128826
-C -1.6705474 -0.4551260 -0.7142138
-H -1.3725746 -0.4030135 -1.8197844
-H -2.5764384 -1.1994288 -0.8401917
-22
--388.100079440     xinge                    runpoint      221     runisomer      105     334.215
-C 1.8224106 -0.7033435 0.7143586
-H 1.8107012 -1.0920756 1.7831631
-H 2.8049252 -0.5788688 0.2695914
-C 1.1164080 -0.3618167 -1.5967439
-H 0.7847854 -0.9119606 -2.6050828
-C 0.9070056 -1.2827770 -0.3918161
-H 1.0978075 -2.5193538 -0.4996567
-C 1.1280034 0.8762333 -0.9656112
-H 1.2511059 1.9225308 -1.3473066
-C 1.1165177 0.6980461 0.7254055
-H 1.6924176 1.3962443 1.0924388
-C -0.2086872 0.4190706 1.1607612
-C -0.5125209 -0.9665568 0.2578432
-C -2.2856348 0.8216940 -0.0742943
-H -0.2530634 -0.0720453 2.1357973
-H -0.7711202 -1.8328172 0.8978443
-H -3.3178849 1.0586379 -0.2792201
-C -1.3637829 1.2677068 0.8662012
-H -1.4672976 2.1904006 1.4872253
-C -1.6968123 -0.4618200 -0.7132987
-H -1.3477243 -0.4073787 -1.8807566
-H -2.5461508 -1.1628722 -0.8444065
-22
--388.104690288     xinge                    runpoint      222     runisomer      105     347.686
-C 1.8254867 -0.7076348 0.7201176
-H 1.8518059 -1.1299816 1.8090319
-H 2.8191844 -0.5708580 0.3047052
-C 1.1054660 -0.3584368 -1.6005527
-H 0.8011405 -0.8494376 -2.5496168
-C 0.9175408 -1.2961751 -0.3906164
-H 1.0868706 -2.4701239 -0.5139000
-C 1.1372940 0.8767400 -0.9710438
-H 1.2223950 1.9742134 -1.3705952
-C 1.1135353 0.7015034 0.7301909
-H 1.7287916 1.3864299 1.0450183
-C -0.2225970 0.4331474 1.1602083
-C -0.5089262 -0.9749059 0.2499807
-C -2.2709418 0.8278981 -0.0686393
-H -0.2331927 -0.0656210 2.1512347
-H -0.7832366 -1.7831297 0.9688613
-H -3.2912635 1.0557875 -0.2993902
-C -1.3637274 1.2628466 0.8640795
-H -1.4681189 2.1078450 1.4564646
-C -1.7232478 -0.4693817 -0.7137210
-H -1.3287593 -0.4064481 -1.9149871
-H -2.5120015 -1.1291097 -0.8438159
-22
--388.103024017     xinge                    runpoint      223     runisomer      105     342.291
-C 1.8283012 -0.7112238 0.7266496
-H 1.8912721 -1.1667451 1.8152783
-H 2.8384450 -0.5652381 0.3435678
-C 1.0937902 -0.3544999 -1.6022004
-H 0.8253383 -0.7738391 -2.4929550
-C 0.9275779 -1.3116661 -0.3884887
-H 1.0719361 -2.3978972 -0.5304508
-C 1.1469332 0.8778950 -0.9767030
-H 1.1902921 2.0037713 -1.3904525
-C 1.1113902 0.7018222 0.7300430
-H 1.7932182 1.4186767 1.0224555
-C -0.2376246 0.4435209 1.1593130
-C -0.5060713 -0.9823646 0.2416897
-C -2.2537229 0.8327244 -0.0625198
-H -0.2140379 -0.0480876 2.1694041
-H -0.7974800 -1.7291972 1.0334572
-H -3.2673255 1.0632060 -0.3197456
-C -1.3657837 1.2578833 0.8606380
-H -1.4755876 2.0431289 1.4359422
-C -1.7474979 -0.4764230 -0.7154604
-H -1.3190419 -0.4009443 -1.9182005
-H -2.4934714 -1.1136597 -0.8413864
-22
--388.093889770     xinge                    runpoint      224     runisomer      105     318.671
-C 1.8310560 -0.7142350 0.7340544
-H 1.9262890 -1.1996884 1.8003900
-H 2.8605285 -0.5619058 0.3844133
-C 1.0822779 -0.3488742 -1.5992150
-H 0.8483739 -0.7001654 -2.4645264
-C 0.9367376 -1.3274564 -0.3854562
-H 1.0563630 -2.3220412 -0.5505678
-C 1.1566266 0.8799694 -0.9825673
-H 1.1561549 2.0061368 -1.4046918
-C 1.1115941 0.7007429 0.7258436
-H 1.8656196 1.4713287 1.0157614
-C -0.2526659 0.4498400 1.1582778
-C -0.5042279 -0.9888247 0.2335281
-C -2.2348291 0.8357671 -0.0566743
-H -0.1973612 -0.0184455 2.1863891
-H -0.8123309 -1.6725011 1.0870713
-H -3.2463258 1.0818160 -0.3393993
-C -1.3694876 1.2513673 0.8549485
-H -1.4935914 2.0209449 1.4428400
-C -1.7674191 -0.4815895 -0.7182273
-H -1.3206196 -0.3916969 -1.8899995
-H -2.5087003 -1.1309569 -0.8401165
-22
--388.084306550     xinge                    runpoint      225     runisomer      105     297.56
-C 1.8340389 -0.7167407 0.7421259
-H 1.9542406 -1.2275141 1.7666469
-H 2.8824574 -0.5607848 0.4254730
-C 1.0717351 -0.3406988 -1.5891879
-H 0.8623059 -0.6411792 -2.4937138
-C 0.9445426 -1.3404825 -0.3813377
-H 1.0450224 -2.2765539 -0.5784014
-C 1.1660775 0.8829654 -0.9883985
-H 1.1216967 1.9809284 -1.4126518
-C 1.1154994 0.6999145 0.7183649
-H 1.9261173 1.5236721 1.0173808
-C -0.2666176 0.4519832 1.1572133
-C -0.5036198 -0.9941956 0.2260337
-C -2.2155423 0.8366986 -0.0520401
-H -0.1847132 0.0229575 2.1996752
-H -0.8264675 -1.6152115 1.1259616
-H -3.2258999 1.1113619 -0.3569705
-C -1.3743938 1.2437606 0.8475725
-H -1.5227943 2.0429249 1.4784495
-C -1.7826420 -0.4849303 -0.7218521
-H -1.3342790 -0.3795274 -1.8328638
-H -2.5563013 -1.1787145 -0.8396840
-22
--388.094817595     xinge                    runpoint      226     runisomer      105     323.108
-C 1.8375307 -0.7187367 0.7503853
-H 1.9730092 -1.2505898 1.7200477
-H 2.9013706 -0.5617395 0.4647876
-C 1.0620839 -0.3305862 -1.5730003
-H 0.8695312 -0.5938791 -2.5724311
-C 0.9506288 -1.3479909 -0.3758352
-H 1.0416499 -2.2916171 -0.6195333
-C 1.1750325 0.8867102 -0.9937271
-H 1.0885925 1.9323116 -1.4152183
-C 1.1235687 0.7002195 0.7081191
-H 1.9638897 1.5639946 1.0232032
-C -0.2784849 0.4500918 1.1561220
-C -0.5043972 -0.9983728 0.2196531
-C -2.1973963 0.8352862 -0.0496845
-H -0.1771981 0.0743507 2.2083770
-H -0.8389920 -1.5603636 1.1479515
-H -3.2025930 1.1505143 -0.3709848
-C -1.3801810 1.2374386 0.8407339
-H -1.5591310 2.0869770 1.5257250
-C -1.7944642 -0.4878306 -0.7260918
-H -1.3589105 -0.3650955 -1.7537039
-H -2.6174786 -1.2390211 -0.8371937
-22
--388.113347534     xinge                    runpoint      227     runisomer      105     366.175
-C 1.8417148 -0.7200739 0.7580811
-H 1.9813023 -1.2713978 1.6703240
-H 2.9153447 -0.5645360 0.5001972
-C 1.0528229 -0.3198106 -1.5540911
-H 0.8771792 -0.5488481 -2.6637163
-C 0.9550390 -1.3507170 -0.3692907
-H 1.0452537 -2.3564525 -0.6717998
-C 1.1833341 0.8907259 -0.9978567
-H 1.0579355 1.8703093 -1.4154474
-C 1.1356465 0.7020357 0.6955297
-H 1.9746945 1.5867618 1.0309635
-C -0.2875097 0.4445725 1.1548828
-C -0.5066316 -1.0012121 0.2146790
-C -2.1818701 0.8314212 -0.0505997
-H -0.1752261 0.1327074 2.2132608
-H -0.8496137 -1.5117996 1.1529737
-H -3.1735934 1.1971686 -0.3804445
-C -1.3864424 1.2345805 0.8366837
-H -1.5973484 2.1310869 1.5670412
-C -1.8044845 -0.4917093 -0.7299640
-H -1.3897623 -0.3484519 -1.6680282
-H -2.6740153 -1.2942445 -0.8306750
-22
--388.108040165     xinge                    runpoint      228     runisomer      105     352.398
-C 1.8466220 -0.7204467 0.7642772
-H 1.9788068 -1.2944179 1.6296609
-H 2.9238118 -0.5688925 0.5295678
-C 1.0437294 -0.3092728 -1.5353089
-H 0.8887105 -0.5019899 -2.7381888
-C 0.9580081 -1.3515569 -0.3627308
-H 1.0525271 -2.4349596 -0.7248699
-C 1.1909896 0.8940418 -0.9998866
-H 1.0293574 1.8119156 -1.4193675
-C 1.1512605 0.7054838 0.6810288
-H 1.9579073 1.5897790 1.0392155
-C -0.2932515 0.4360415 1.1532463
-C -0.5102992 -1.0025290 0.2112034
-C -2.1700550 0.8251732 -0.0554325
-H -0.1783653 0.1941637 2.2164686
-H -0.8588245 -1.4739617 1.1434075
-H -3.1378112 1.2488293 -0.3852705
-C -1.3926949 1.2363104 0.8368294
-H -1.6333709 2.1624946 1.5920047
-C -1.8142331 -0.4975617 -0.7313084
-H -1.4163113 -0.3278337 -1.6039596
-H -2.7149320 -1.3335638 -0.8199723
-22
--388.078893363     xinge                    runpoint      229     runisomer      105     283.651
-C 1.8521599 -0.7195690 0.7681739
-H 1.9657442 -1.3239606 1.6084468
-H 2.9275671 -0.5746239 0.5511374
-C 1.0348366 -0.2995631 -1.5182783
-H 0.9042499 -0.4535073 -2.7810783
-C 0.9596917 -1.3526015 -0.3570824
-H 1.0610380 -2.5002840 -0.7694234
-C 1.1982038 0.8954939 -0.9988329
-H 1.0006590 1.7768518 -1.4348055
-C 1.1697441 0.7105022 0.6650617
-H 1.9154330 1.5732487 1.0471032
-C -0.2955812 0.4252290 1.1508965
-C -0.5152633 -1.0021153 0.2090992
-C -2.1624151 0.8168471 -0.0642454
-H -0.1854012 0.2546219 2.2206906
-H -0.8679630 -1.4515562 1.1240227
-H -3.0961943 1.3029689 -0.3864627
-C -1.3986025 1.2428280 0.8416387
-H -1.6644119 2.1754617 1.5960166
-C -1.8249729 -0.5060799 -0.7277248
-H -1.4262620 -0.2997378 -1.5918282
-H -2.7349099 -1.3517487 -0.8059385
-22
--388.065977330     xinge                    runpoint      230     runisomer      105     252.289
-C 1.8581937 -0.7175044 0.7695715
-H 1.9421317 -1.3600838 1.6095449
-H 2.9284654 -0.5817949 0.5637939
-C 1.0262756 -0.2911793 -1.5038776
-H 0.9225471 -0.4051893 -2.7865462
-C 0.9601584 -1.3547538 -0.3529279
-H 1.0694235 -2.5393113 -0.8000635
-C 1.2051828 0.8948347 -0.9941128
-H 0.9701422 1.7742755 -1.4655599
-C 1.1902070 0.7167681 0.6480280
-H 1.8522679 1.5405970 1.0548509
-C -0.2946228 0.4128830 1.1475821
-C -0.5213054 -0.9997727 0.2081014
-C -2.1587464 0.8070153 -0.0764184
-H -0.1946063 0.3103064 2.2277872
-H -0.8789311 -1.4489646 1.1010532
-H -3.0514237 1.3573074 -0.3859921
-C -1.4041131 1.2536334 0.8507213
-H -1.6886309 2.1685830 1.5781659
-C -1.8366622 -0.5172955 -0.7193136
-H -1.4200037 -0.2650818 -1.6324933
-H -2.7323425 -1.3473243 -0.7895759
-22
--388.082954050     xinge                    runpoint      231     runisomer      105     291.562
-C 1.8645520 -0.7147976 0.7689536
-H 1.9080534 -1.3968724 1.6271417
-H 2.9289215 -0.5908193 0.5672211
-C 1.0181889 -0.2845609 -1.4925920
-H 0.9419204 -0.3593212 -2.7534848
-C 0.9594423 -1.3582297 -0.3506016
-H 1.0768740 -2.5469408 -0.8141758
-C 1.2118487 0.8933681 -0.9859703
-H 0.9400524 1.7948441 -1.5063312
-C 1.2114019 0.7234821 0.6301330
-H 1.7780986 1.5009149 1.0652695
-C -0.2906932 0.3997131 1.1432385
-C -0.5281932 -0.9953935 0.2079928
-C -2.1583463 0.7964744 -0.0908052
-H -0.2040657 0.3579861 2.2375858
-H -0.8933493 -1.4691531 1.0798814
-H -3.0070984 1.4098574 -0.3864248
-C -1.4093910 1.2676236 0.8629446
-H -1.7051982 2.1442249 1.5407683
-C -1.8479999 -0.5303773 -0.7086362
-H -1.4105996 -0.2320408 -1.6976789
-H -2.7088230 -1.3220772 -0.7717463
-22
--388.102300274     xinge                    runpoint      232     runisomer      105     339.82
-C 1.8709758 -0.7122005 0.7670699
-H 1.8647072 -1.4255728 1.6515806
-H 2.9312343 -0.6024355 0.5618948
-C 1.0107215 -0.2799820 -1.4845581
-H 0.9604991 -0.3184760 -2.6845105
-C 0.9575861 -1.3628934 -0.3502723
-H 1.0828333 -2.5223413 -0.8108044
-C 1.2179158 0.8929336 -0.9751544
-H 0.9154358 1.8214487 -1.5467906
-C 1.2317063 0.7291798 0.6111938
-H 1.7077286 1.4710915 1.0858776
-C -0.2842500 0.3863640 1.1380100
-C -0.5357793 -0.9890761 0.2088287
-C -2.1603078 0.7861501 -0.1060411
-H -0.2118963 0.3948968 2.2478190
-H -0.9113571 -1.5121623 1.0621593
-H -2.9665958 1.4586719 -0.3903724
-C -1.4145900 1.2830766 0.8765650
-H -1.7150745 2.1101623 1.4905493
-C -1.8575634 -0.5441103 -0.6980306
-H -1.4091641 -0.2089828 -1.7610952
-H -2.6702222 -1.2820751 -0.7534016
-22
--388.107429717     xinge                    runpoint      233     runisomer      105     353.854
-C 1.8771455 -0.7103334 0.7645246
-H 1.8147024 -1.4385968 1.6742489
-H 2.9368062 -0.6175690 0.5489996
-C 1.0040475 -0.2774279 -1.4793291
-H 0.9762075 -0.2854913 -2.5882082
-C 0.9546456 -1.3683306 -0.3519550
-H 1.0869377 -2.4682019 -0.7904574
-C 1.2231327 0.8948079 -0.9624456
-H 0.9007875 1.8408962 -1.5778882
-C 1.2496893 0.7322870 0.5908185
-H 1.6546392 1.4693758 1.1268214
-C -0.2758625 0.3733967 1.1321771
-C -0.5440491 -0.9812254 0.2109920
-C -2.1637905 0.7769946 -0.1208323
-H -0.2163469 0.4186914 2.2551898
-H -0.9310144 -1.5741101 1.0448916
-H -2.9321565 1.5014800 -0.3999815
-C -1.4195745 1.2975442 0.8893119
-H -1.7224799 2.0825261 1.4404350
-C -1.8639241 -0.5570083 -0.6887543
-H -1.4206892 -0.2007965 -1.8082847
-H -2.6292438 -1.2398758 -0.7358474
-22
--388.100617980     xinge                    runpoint      234     runisomer      105     336.376
-C 1.8827667 -0.7095622 0.7616326
-H 1.7614946 -1.4312514 1.6893979
-H 2.9455469 -0.6371030 0.5302959
-C 0.9983842 -0.2765849 -1.4753171
-H 0.9868044 -0.2631247 -2.4852954
-C 0.9506595 -1.3736923 -0.3554415
-H 1.0892861 -2.3928143 -0.7559933
-C 1.2273532 0.8994452 -0.9485569
-H 0.8987336 1.8463544 -1.5938921
-C 1.2650676 0.7326699 0.5694678
-H 1.6199399 1.4972598 1.1887019
-C -0.2661584 0.3612585 1.1260477
-C -0.5530662 -0.9725360 0.2149919
-C -2.1681577 0.7698832 -0.1341348
-H -0.2159041 0.4275751 2.2566657
-H -0.9490124 -1.6477601 1.0226800
-H -2.9046531 1.5356322 -0.4166550
-C -1.4238489 1.3081385 0.8987650
-H -1.7348848 2.0841571 1.4072629
-C -1.8653973 -0.5672438 -0.6813281
-H -1.4462090 -0.2095570 -1.8328248
-H -2.6060518 -1.2146416 -0.7205479
-22
--388.087868408     xinge                    runpoint      235     runisomer      105     303.812
-C 1.8876299 -0.7100093 0.7584396
-H 1.7087408 -1.4018466 1.6941568
-H 2.9558338 -0.6616603 0.5079586
-C 0.9939662 -0.2769903 -1.4692429
-H 0.9903282 -0.2529782 -2.4151277
-C 0.9455626 -1.3772662 -0.3601253
-H 1.0912751 -2.3151081 -0.7146315
-C 1.2305080 0.9066598 -0.9342044
-H 0.9101715 1.8359032 -1.5920636
-C 1.2784206 0.7317612 0.5489015
-H 1.5956731 1.5378572 1.2575229
-C -0.2557407 0.3502578 1.1198872
-C -0.5628543 -0.9638515 0.2211895
-C -2.1729798 0.7655140 -0.1452244
-H -0.2094299 0.4205272 2.2503452
-H -0.9620424 -1.7244117 0.9909074
-H -2.8839927 1.5585316 -0.4409899
-C -1.4271122 1.3130867 0.9035061
-H -1.7565493 2.1275645 1.3992502
-C -1.8608063 -0.5734498 -0.6759813
-H -1.4846205 -0.2356298 -1.8324626
-H -2.6172431 -1.2217293 -0.7080545
-22
--388.079219379     xinge                    runpoint      236     runisomer      105     283.362
-C 1.8916144 -0.7115649 0.7547845
-H 1.6597994 -1.3514947 1.6883412
-H 2.9650872 -0.6914455 0.4843660
-C 0.9909597 -0.2782224 -1.4577096
-H 0.9858066 -0.2547807 -2.4176832
-C 0.9390798 -1.3761766 -0.3648907
-H 1.0967993 -2.2683993 -0.6790695
-C 1.2326107 0.9158608 -0.9201032
-H 0.9344960 1.8114674 -1.5723444
-C 1.2902403 0.7309964 0.5311180
-H 1.5757513 1.5738819 1.3169464
-C -0.2451350 0.3405634 1.1138720
-C -0.5733143 -0.9560002 0.2296582
-C -2.1779668 0.7643405 -0.1536796
-H -0.1962814 0.3974593 2.2359266
-H -0.9677524 -1.7958084 0.9474767
-H -2.8697218 1.5682911 -0.4728757
-C -1.4298682 1.3131042 0.9038614
-H -1.7815919 2.1990322 1.4074473
-C -1.8509848 -0.5760268 -0.6728611
-H -1.5333042 -0.2781193 -1.8076735
-H -2.6575346 -1.2568023 -0.6970585
-22
--388.089210970     xinge                    runpoint      237     runisomer      105     308.922
-C 1.8946627 -0.7138897 0.7503355
-H 1.6172394 -1.2840430 1.6746365
-H 2.9706347 -0.7261983 0.4618288
-C 0.9894349 -0.2798646 -1.4415661
-H 0.9732147 -0.2680873 -2.4829729
-C 0.9308950 -1.3679294 -0.3687249
-H 1.1103450 -2.2826720 -0.6600459
-C 1.2337999 0.9261628 -0.9068172
-H 0.9694925 1.7791342 -1.5379060
-C 1.3007389 0.7311391 0.5176168
-H 1.5580988 1.5955389 1.3563301
-C -0.2347875 0.3322312 1.1080651
-C -0.5842204 -0.9496745 0.2401845
-C -2.1828909 0.7665183 -0.1593456
-H -0.1763410 0.3592652 2.2149522
-H -0.9650085 -1.8553057 0.8929895
-H -2.8614938 1.5642599 -0.5116407
-C -1.4329220 1.3100620 0.9008607
-H -1.8001763 2.2739069 1.4176343
-C -1.8382526 -0.5765977 -0.6718583
-H -1.5880809 -0.3347557 -1.7625028
-H -2.7060677 -1.3020274 -0.6853952
-22
--388.111497198     xinge                    runpoint      238     runisomer      105     362.133
-C 1.8967735 -0.7164345 0.7445909
-H 1.5822661 -1.2058781 1.6589259
-H 2.9704889 -0.7652308 0.4423399
-C 0.9893454 -0.2815060 -1.4246708
-H 0.9535504 -0.2920073 -2.5661850
-C 0.9212666 -1.3536431 -0.3717513
-H 1.1297988 -2.3470355 -0.6539831
-C 1.2343654 0.9362980 -0.8945511
-H 1.0111723 1.7504246 -1.4964658
-C 1.3100047 0.7324465 0.5093458
-H 1.5427780 1.5988904 1.3705634
-C -0.2251087 0.3252349 1.1024000
-C -0.5952623 -0.9453574 0.2523239
-C -2.1875370 0.7718739 -0.1623060
-H -0.1499908 0.3077280 2.1907592
-H -0.9537896 -1.8984870 0.8302831
-H -2.8592885 1.5472423 -0.5562038
-C -1.4367577 1.3054689 0.8953511
-H -1.8057517 2.3339166 1.4203882
-C -1.8248427 -0.5766352 -0.6721949
-H -1.6430535 -0.4015240 -1.7076598
-H -2.7451455 -1.3422097 -0.6712627
-22
--388.115445955     xinge                    runpoint      239     runisomer      105     372.507
-C 1.8979823 -0.7185647 0.7369260
-H 1.5544640 -1.1248862 1.6496811
-H 2.9638683 -0.8075244 0.4273837
-C 0.9905488 -0.2827928 -1.4099647
-H 0.9286699 -0.3241513 -2.6341945
-C 0.9109248 -1.3367724 -0.3745737
-H 1.1476495 -2.4246291 -0.6508133
-C 1.2346894 0.9446116 -0.8830765
-H 1.0544850 1.7418355 -1.4601764
-C 1.3180919 0.7348994 0.5067704
-H 1.5306995 1.5834506 1.3583306
-C -0.2164877 0.3194842 1.0967248
-C -0.6060738 -0.9432603 0.2654304
-C -2.1916954 0.7799348 -0.1628837
-H -0.1180703 0.2452909 2.1677576
-H -0.9350903 -1.9236725 0.7639470
-H -2.8633388 1.5192992 -0.6051689
-C -1.4414688 1.3002569 0.8879435
-H -1.7956910 2.3692806 1.4113546
-C -1.8124043 -0.5770724 -0.6720751
-H -1.6911561 -0.4728766 -1.6641494
-H -2.7655001 -1.3690922 -0.6533635
-22
--388.098204600     xinge                    runpoint      240     runisomer      105     333.45
-C 1.8982676 -0.7197887 0.7268697
-H 1.5327931 -1.0481857 1.6547000
-H 2.9514747 -0.8518351 0.4177785
-C 0.9928654 -0.2834099 -1.3989973
-H 0.9006165 -0.3615017 -2.6711634
-C 0.9004708 -1.3200526 -0.3773705
-H 1.1580148 -2.4877628 -0.6448070
-C 1.2350283 0.9497317 -0.8721643
-H 1.0960552 1.7669263 -1.4395427
-C 1.3250297 0.7382761 0.5098738
-H 1.5232634 1.5514601 1.3216078
-C -0.2092804 0.3148349 1.0909418
-C -0.6162399 -0.9432845 0.2786995
-C -2.1952040 0.7900100 -0.1616360
-H -0.0819507 0.1749223 2.1496334
-H -0.9109048 -1.9325741 0.6999457
-H -2.8737770 1.4831602 -0.6567784
-C -1.4468703 1.2950037 0.8791648
-H -1.7698473 2.3758954 1.3892569
-C -1.8019736 -0.5783030 -0.6691782
-H -1.7267923 -0.5442564 -1.6577129
-H -2.7638791 -1.3792671 -0.6306357
-22
--388.090332614     xinge                    runpoint      241     runisomer      105     314.526
-C 1.8973982 -0.7199457 0.7145544
-H 1.5177082 -0.9799011 1.6758277
-H 2.9354613 -0.8968421 0.4135563
-C 0.9960932 -0.2830964 -1.3925538
-H 0.8713132 -0.4010987 -2.6709467
-C 0.8902558 -1.3050294 -0.3799430
-H 1.1580704 -2.5227984 -0.6344145
-C 1.2353355 0.9517035 -0.8623419
-H 1.1364414 1.8231758 -1.4338151
-C 1.3307803 0.7420590 0.5180350
-H 1.5225854 1.5091162 1.2669872
-C -0.2037683 0.3110831 1.0851851
-C -0.6252973 -0.9449728 0.2912471
-C -2.1980210 0.8013153 -0.1593233
-H -0.0437231 0.1001924 2.1373486
-H -0.8841181 -1.9308756 0.6451495
-H -2.8900956 1.4414621 -0.7087025
-C -1.4525819 1.2900714 0.8695169
-H -1.7296157 2.3536061 1.3548034
-C -1.7939482 -0.5802168 -0.6627195
-H -1.7487442 -0.6145253 -1.6952883
-H -2.7404801 -1.3720422 -0.6020891
-22
--388.100664297     xinge                    runpoint      242     runisomer      105     336.984
-C 1.8949095 -0.7191266 0.7008450
-H 1.5120649 -0.9216652 1.7072085
-H 2.9189042 -0.9412651 0.4140262
-C 1.0000139 -0.2816898 -1.3910097
-H 0.8425267 -0.4401572 -2.6324040
-C 0.8804740 -1.2924930 -0.3819651
-H 1.1468829 -2.5244108 -0.6199655
-C 1.2354754 0.9519024 -0.8547253
-H 1.1776249 1.8930436 -1.4326861
-C 1.3351413 0.7451554 0.5297742
-H 1.5322614 1.4696421 1.2085738
-C -0.2001165 0.3079504 1.0798670
-C -0.6327632 -0.9475390 0.3022123
-C -2.2002716 0.8130737 -0.1568608
-H -0.0062902 0.0255006 2.1286562
-H -0.8580657 -1.9277680 0.6063963
-H -2.9107876 1.3962880 -0.7578726
-C -1.4580618 1.2855583 0.8594417
-H -1.6777192 2.3065925 1.3107334
-C -1.7883252 -0.5826188 -0.6542561
-H -1.7583445 -0.6825649 -1.7560917
-H -2.6977979 -1.3485096 -0.5669714
-22
--388.106652220     xinge                    runpoint      243     runisomer      105     351.768
-C 1.8903573 -0.7174703 0.6869576
-H 1.5194021 -0.8747151 1.7393388
-H 2.9047149 -0.9838511 0.4181021
-C 1.0043938 -0.2791439 -1.3943444
-H 0.8157788 -0.4761098 -2.5584561
-C 0.8712303 -1.2827827 -0.3831263
-H 1.1245477 -2.4917345 -0.6025313
-C 1.2354569 0.9518412 -0.8501724
-H 1.2200407 1.9577137 -1.4262231
-C 1.3376634 0.7457789 0.5427604
-H 1.5580534 1.4544137 1.1681667
-C -0.1983457 0.3051170 1.0755314
-C -0.6382148 -0.9501282 0.3108916
-C -2.2022321 0.8245554 -0.1552435
-H 0.0268374 -0.0440263 2.1196842
-H -0.8356062 -1.9327420 0.5889420
-H -2.9334883 1.3492883 -0.8006744
-C -1.4626129 1.2810571 0.8491869
-H -1.6183563 2.2459345 1.2628128
-C -1.7848689 -0.5854172 -0.6457339
-H -1.7569920 -0.7450029 -1.8146674
-H -2.6410693 -1.3119898 -0.5250883
-22
--388.102947485     xinge                    runpoint      244     runisomer      105     344.342
-C 1.8835860 -0.7150977 0.6739981
-H 1.5417555 -0.8405653 1.7638660
-H 2.8943858 -1.0231527 0.4246886
-C 1.0090275 -0.2754799 -1.4018890
-H 0.7917754 -0.5071243 -2.4585076
-C 0.8625507 -1.2758438 -0.3831759
-H 1.0919822 -2.4275393 -0.5836814
-C 1.2354238 0.9525290 -0.8489891
-H 1.2626057 2.0045250 -1.4091339
-C 1.3378908 0.7425641 0.5550319
-H 1.6050109 1.4798450 1.1616276
-C -0.1983515 0.3022924 1.0726461
-C -0.6413771 -0.9522801 0.3168547
-C -2.2042471 0.8350786 -0.1554253
-H 0.0522324 -0.1035101 2.1072338
-H -0.8181163 -1.9500276 0.5949712
-H -2.9556146 1.3021632 -0.8336055
-C -1.4654464 1.2753300 0.8386464
-H -1.5568313 2.1929148 1.2209495
-C -1.7829239 -0.5883134 -0.6383215
-H -1.7462658 -0.7983063 -1.8549678
-H -2.5802059 -1.2697749 -0.4766263
-22
--388.100409512     xinge                    runpoint      245     runisomer      105     335.836
-C 1.8748324 -0.7121759 0.6627594
-H 1.5788494 -0.8206781 1.7756877
-H 2.8874014 -1.0572784 0.4328224
-C 1.0138865 -0.2706199 -1.4118209
-H 0.7686708 -0.5339213 -2.3542053
-C 0.8543434 -1.2710642 -0.3819016
-H 1.0513365 -2.3403677 -0.5658039
-C 1.2355563 0.9544568 -0.8510707
-H 1.3036446 2.0270551 -1.3800904
-C 1.3360387 0.7363922 0.5665855
-H 1.6697619 1.5360080 1.1811006
-C -0.1999619 0.2992576 1.0714854
-C -0.6421284 -0.9541995 0.3199766
-C -2.2066360 0.8440285 -0.1581882
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-H -0.8054332 -1.9754999 0.6232003
-H -2.9751396 1.2570282 -0.8540996
-C -1.4659096 1.2666538 0.8275047
-H -1.4972164 2.1744402 1.1967741
-C -1.7812596 -0.5905670 -0.6325990
-H -1.7282423 -0.8401464 -1.8692189
-H -2.5312129 -1.2344974 -0.4210486
-22
--388.093318353     xinge                    runpoint      246     runisomer      105     316.731
-C 1.8646427 -0.7089548 0.6537207
-H 1.6282296 -0.8160133 1.7731335
-H 2.8817559 -1.0839293 0.4414732
-C 1.0193724 -0.2640993 -1.4208764
-H 0.7392624 -0.5628672 -2.2829476
-C 0.8463190 -1.2668467 -0.3790316
-H 1.0068791 -2.2498883 -0.5529496
-C 1.2360226 0.9577339 -0.8560290
-H 1.3414816 2.0237548 -1.3404754
-C 1.3329367 0.7294768 0.5783464
-H 1.7413552 1.5975201 1.2074139
-C -0.2029830 0.2958834 1.0720947
-C -0.6404217 -0.9565194 0.3203838
-C -2.2096058 0.8508721 -0.1640557
-H 0.0702500 -0.1784925 2.0687847
-H -0.7967443 -1.9996368 0.6697406
-H -2.9911940 1.2164316 -0.8611444
-C -1.4637093 1.2547024 0.8160075
-H -1.4400953 2.2003574 1.1941249
-C -1.7785319 -0.5913531 -0.6289247
-H -1.7053632 -0.8693569 -1.8542525
-H -2.5108603 -1.2197050 -0.3565130
-22
--388.081791557     xinge                    runpoint      247     runisomer      105     289.885
-C 1.8537240 -0.7057542 0.6470907
-H 1.6857463 -0.8268375 1.7577056
-H 2.8751531 -1.1007998 0.4492320
-C 1.0260544 -0.2553463 -1.4262600
-H 0.6942379 -0.6026405 -2.2762021
-C 0.8379890 -1.2602901 -0.3741212
-H 0.9651506 -2.1910767 -0.5516893
-C 1.2369626 0.9621619 -0.8632057
-H 1.3748417 1.9976931 -1.2939131
-C 1.3293705 0.7235437 0.5907199
-H 1.8091968 1.6448956 1.2274344
-C -0.2072387 0.2921452 1.0742980
-C -0.6362261 -0.9598620 0.3183726
-C -2.2131595 0.8551979 -0.1732107
-H 0.0610208 -0.1909650 2.0465714
-H -0.7912746 -2.0127717 0.7293532
-H -3.0044583 1.1831509 -0.8555960
-C -1.4586908 1.2414922 0.8052563
-H -1.3857333 2.2516771 1.2048705
-C -1.7744751 -0.5907586 -0.6272745
-H -1.6801649 -0.8856085 -1.8099284
-H -2.5228128 -1.2279536 -0.2835540
-22
--388.083618291     xinge                    runpoint      248     runisomer      105     294.505
-C 1.8427913 -0.7028997 0.6428285
-H 1.7461591 -0.8528002 1.7338505
-H 2.8661062 -1.1060679 0.4541132
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-H 0.6370189 -0.6489455 -2.3216173
-C 0.8289810 -1.2488100 -0.3667776
-H 0.9311829 -2.1956942 -0.5683943
-C 1.2384500 0.9671914 -0.8716512
-H 1.4034370 1.9578030 -1.2464071
-C 1.3258343 0.7195073 0.6035532
-H 1.8661073 1.6681937 1.2354997
-C -0.2125983 0.2881736 1.0777011
-C -0.6295482 -0.9645835 0.3143612
-C -2.2169965 0.8567586 -0.1854032
-H 0.0404524 -0.1876342 2.0283187
-H -0.7883591 -2.0081525 0.7964049
-H -3.0172791 1.1599143 -0.8401391
-C -1.4507189 1.2294586 0.7963102
-H -1.3365762 2.3026580 1.2182859
-C -1.7701674 -0.5899382 -0.6268426
-H -1.6550192 -0.8895342 -1.7398727
-H -2.5545387 -1.2483228 -0.2090451
-22
--388.097357352     xinge                    runpoint      249     runisomer      105     326.135
-C 1.8324624 -0.7006412 0.6406886
-H 1.8039409 -0.8931002 1.7082231
-H 2.8545403 -1.0987308 0.4535912
-C 1.0401527 -0.2345331 -1.4316857
-H 0.5816513 -0.6876622 -2.3849619
-C 0.8194145 -1.2335754 -0.3574020
-H 0.9040335 -2.2523819 -0.6012254
-C 1.2404234 0.9717634 -0.8801939
-H 1.4287903 1.9203633 -1.2062128
-C 1.3225909 0.7177424 0.6164875
-H 1.9077148 1.6636167 1.2301480
-C -0.2189771 0.2842637 1.0817254
-C -0.6205040 -0.9707017 0.3088698
-C -2.2204971 0.8554722 -0.1999529
-H 0.0104974 -0.1712067 2.0205826
-H -0.7873323 -1.9826154 0.8654453
-H -3.0332242 1.1490534 -0.8186645
-C -1.4398677 1.2201109 0.7895899
-H -1.2955332 2.3365551 1.2273646
-C -1.7669236 -0.5900153 -0.6260988
-H -1.6317076 -0.8836486 -1.6543893
-H -2.5904777 -1.2680301 -0.1425363
-22
--388.098297853     xinge                    runpoint      250     runisomer      105     328.683
-C 1.8231713 -0.6991082 0.6403513
-H 1.8543236 -0.9465506 1.6875331
-H 2.8418341 -1.0786994 0.4448872
-C 1.0451190 -0.2251414 -1.4363733
-H 0.5392886 -0.7087200 -2.4427687
-C 0.8095544 -1.2180926 -0.3471107
-H 0.8811025 -2.3230511 -0.6412413
-C 1.2426675 0.9745057 -0.8877010
-H 1.4542980 1.9055653 -1.1817128
-C 1.3197613 0.7182773 0.6291800
-H 1.9315690 1.6309810 1.2120802
-C -0.2262947 0.2808054 1.0857290
-C -0.6093444 -0.9779325 0.3025071
-C -2.2228730 0.8514157 -0.2159244
-H -0.0264610 -0.1451805 2.0298913
-H -0.7875372 -1.9363695 0.9316147
-H -3.0556078 1.1519589 -0.7948532
-C -1.4265072 1.2140844 0.7849194
-H -1.2646897 2.3455533 1.2287250
-C -1.7656925 -0.5913682 -0.6228279
-H -1.6103663 -0.8739135 -1.5746323
-H -2.6201350 -1.2793208 -0.0915803
-22
--388.084575522     xinge                    runpoint      251     runisomer      105     297.826
-C 1.8151480 -0.6983624 0.6416338
-H 1.8938835 -1.0112754 1.6754585
-H 2.8303390 -1.0466458 0.4254840
-C 1.0477233 -0.2174611 -1.4437239
-H 0.5157265 -0.7079507 -2.4837604
-C 0.7995566 -1.2049870 -0.3370397
-H 0.8615479 -2.3800360 -0.6802837
-C 1.2450325 0.9748125 -0.8934899
-H 1.4825363 1.9240410 -1.1767153
-C 1.3173268 0.7208255 0.6413311
-H 1.9370661 1.5731750 1.1837154
-C -0.2343865 0.2781361 1.0892812
-C -0.5964411 -0.9857557 0.2959232
-C -2.2234514 0.8448584 -0.2323804
-H -0.0684853 -0.1122368 2.0594690
-H -0.7884367 -1.8727113 0.9910954
-H -3.0851720 1.1683650 -0.7704664
-C -1.4112326 1.2114827 0.7817442
-H -1.2451625 2.3275390 1.2212900
-C -1.7671574 -0.5936919 -0.6143625
-H -1.5886496 -0.8696143 -1.5309006
-H -2.6379705 -1.2790776 -0.0607220
-22
--388.082725853     xinge                    runpoint      252     runisomer      105     294.869
-C 1.8084858 -0.6984953 0.6446029
-H 1.9205332 -1.0841394 1.6708433
-H 2.8223933 -1.0037070 0.3937981
-C 1.0476621 -0.2118262 -1.4538824
-H 0.5133941 -0.6845821 -2.5031808
-C 0.7895909 -1.1955816 -0.3281079
-H 0.8455226 -2.4104998 -0.7132370
-C 1.2477084 0.9736878 -0.8975090
-H 1.5118142 1.9664671 -1.1881683
-C 1.3150300 0.7246852 0.6525737
-H 1.9266800 1.4975326 1.1500249
-C -0.2429533 0.2764323 1.0924315
-C -0.5822764 -0.9934674 0.2897509
-C -2.2218997 0.8362994 -0.2485386
-H -0.1145159 -0.0730290 2.1062198
-H -0.7897705 -1.7976715 1.0416514
-H -3.1185723 1.1958561 -0.7447931
-C -1.3947735 1.2120451 0.7792972
-H -1.2371545 2.2847607 1.2057146
-C -1.7716685 -0.5967487 -0.5993994
-H -1.5645864 -0.8766776 -1.5406124
-H -2.6416622 -1.2670221 -0.0519347
-22
--388.101900557     xinge                    runpoint      253     runisomer      105     340.195
-C 1.8032463 -0.6996929 0.6494297
-H 1.9334211 -1.1605850 1.6688158
-H 2.8190371 -0.9512076 0.3498563
-C 1.0448359 -0.2083083 -1.4666522
-H 0.5327297 -0.6397351 -2.4997856
-C 0.7799358 -1.1904374 -0.3210589
-H 0.8333558 -2.4100299 -0.7371528
-C 1.2511016 0.9728502 -0.9000236
-H 1.5375880 2.0134236 -1.2098288
-C 1.3121200 0.7285145 0.6622467
-H 1.9088884 1.4187836 1.1204516
-C -0.2516065 0.2757623 1.0956918
-C -0.5674395 -1.0002541 0.2845241
-C -2.2182293 0.8264660 -0.2637439
-H -0.1638415 -0.0269532 2.1613397
-H -0.7916270 -1.7192868 1.0830810
-H -3.1493373 1.2301516 -0.7158831
-C -1.3779265 1.2150752 0.7766485
-H -1.2398219 2.2248492 1.1847675
-C -1.7788697 -0.6010235 -0.5796936
-H -1.5418686 -0.8910550 -1.5876190
-H -2.6313581 -1.2448401 -0.0648559
-22
--388.116768969     xinge                    runpoint      254     runisomer      105     376.796
-C 1.7995360 -0.7022040 0.6561301
-H 1.9329850 -1.2352618 1.6635491
-H 2.8190165 -0.8906573 0.2957681
-C 1.0393657 -0.2066366 -1.4814749
-H 0.5721592 -0.5763598 -2.4758202
-C 0.7710049 -1.1897089 -0.3165118
-H 0.8253094 -2.3784573 -0.7503719
-C 1.2555240 0.9735311 -0.9013194
-H 1.5559186 2.0488297 -1.2360435
-C 1.3071497 0.7302924 0.6692616
-H 1.9006066 1.3599712 1.1099045
-C -0.2599662 0.2762331 1.0997249
-C -0.5526423 -1.0053146 0.2806323
-C -2.2126119 0.8162091 -0.2773890
-H -0.2152896 0.0260635 2.2142503
-H -0.7943535 -1.6462288 1.1170431
-H -3.1705277 1.2661506 -0.6822836
-C -1.3615246 1.2191988 0.7726640
-H -1.2510176 2.1636082 1.1645106
-C -1.7878554 -0.6071331 -0.5583003
-H -1.5270022 -0.9051026 -1.6427390
-H -2.6102959 -1.2165292 -0.0965128
-22
--388.114319943     xinge                    runpoint      255     runisomer      105     373.353
-C 1.7975159 -0.7062456 0.6643833
-H 1.9209004 -1.3030077 1.6504773
-H 2.8188439 -0.8240722 0.2357534
-C 1.0317225 -0.2060826 -1.4971497
-H 0.6266644 -0.5002599 -2.4401089
-C 0.7633038 -1.1932632 -0.3149666
-H 0.8215805 -2.3187234 -0.7522722
-C 1.2610720 0.9761532 -0.9016444
-H 1.5647227 2.0636244 -1.2627103
-C 1.2987366 0.7283761 0.6727166
-H 1.9182636 1.3401942 1.1313951
-C -0.2677058 0.2780462 1.1050373
-C -0.5387104 -1.0080092 0.2783859
-C -2.2052223 0.8063540 -0.2889029
-H -0.2670045 0.0847077 2.2561980
-H -0.7982523 -1.5860322 1.1458700
-H -3.1769793 1.2990867 -0.6439146
-C -1.3463660 1.2223137 0.7660013
-H -1.2677144 2.1254201 1.1547400
-C -1.7974167 -0.6150991 -0.5377574
-H -1.5241960 -0.9140833 -1.6854828
-H -2.5867668 -1.1897724 -0.1405725
-22
--388.109500721     xinge                    runpoint      256     runisomer      105     360.759
-C 1.7973242 -0.7119082 0.6735157
-H 1.8998035 -1.3596949 1.6273527
-H 2.8141075 -0.7543395 0.1755261
-C 1.0228977 -0.2054233 -1.5113463
-H 0.6857940 -0.4211220 -2.4140622
-C 0.7573393 -1.2005595 -0.3167380
-H 0.8224191 -2.2383498 -0.7439099
-C 1.2676478 0.9804958 -0.9012385
-H 1.5635310 2.0545449 -1.2870487
-C 1.2873134 0.7232345 0.6731542
-H 1.9571547 1.3543742 1.1812577
-C -0.2745652 0.2814460 1.1118610
-C -0.5265503 -1.0079755 0.2781366
-C -2.1961640 0.7975651 -0.2977852
-H -0.3167266 0.1465103 2.2817061
-H -0.8031304 -1.5437334 1.1708731
-H -3.1663080 1.3253435 -0.6020448
-C -1.3330241 1.2226882 0.7555657
-H -1.2880621 2.1303605 1.1639775
-C -1.8059688 -0.6242011 -0.5199478
-H -1.5346358 -0.9162948 -1.7057942
-H -2.5757226 -1.1768539 -0.1873536
-22
--388.106373929     xinge                    runpoint      257     runisomer      105     352.194
-C 1.7989772 -0.7190625 0.6825968
-H 1.8729153 -1.4028685 1.5946324
-H 2.8012384 -0.6852767 0.1212068
-C 1.0141901 -0.2033170 -1.5207306
-H 0.7360955 -0.3495292 -2.4310216
-C 0.7534791 -1.2102688 -0.3217478
-H 0.8284445 -2.1537149 -0.7299966
-C 1.2750017 0.9859219 -0.9002893
-H 1.5531679 2.0229826 -1.3075009
-C 1.2746700 0.7166417 0.6722033
-H 1.9967946 1.3823078 1.2431695
-C -0.2803242 0.2866384 1.1201632
-C -0.5170342 -1.0051583 0.2803151
-C -2.1854631 0.7902464 -0.3036474
-H -0.3621399 0.2084020 2.2886455
-H -0.8080494 -1.5215917 1.1914211
-H -3.1391479 1.3429368 -0.5589388
-C -1.3217542 1.2207974 0.7413326
-H -1.3124866 2.1728688 1.1899254
-C -1.8119556 -0.6334409 -0.5061197
-H -1.5574251 -0.9116153 -1.7000699
-H -2.5932387 -1.1902016 -0.2277798
-22
--388.105014832     xinge                    runpoint      258     runisomer      105     349.453
-C 1.8023100 -0.7273185 0.6905631
-H 1.8436818 -1.4323187 1.5555783
-H 2.7787753 -0.6213100 0.0782124
-C 1.0061235 -0.1991777 -1.5236891
-H 0.7736388 -0.2883114 -2.5054582
-C 0.7517945 -1.2197987 -0.3292138
-H 0.8413128 -2.0949639 -0.7216642
-C 1.2827636 0.9915041 -0.8988102
-H 1.5357547 1.9751154 -1.3241448
-C 1.2622675 0.7099864 0.6713238
-H 2.0208002 1.4081329 1.3026719
-C -0.2847954 0.2937458 1.1296791
-C -0.5108332 -0.9997703 0.2853383
-C -2.1730590 0.7845082 -0.3062307
-H -0.4011480 0.2671585 2.2780604
-H -0.8115134 -1.5196129 1.2053985
-H -3.0991943 1.3518531 -0.5175289
-C -1.3127035 1.2187710 0.7241991
-H -1.3410359 2.2283799 1.2211039
-C -1.8151496 -0.6425843 -0.4965794
-H -1.5902669 -0.9006442 -1.6685823
-H -2.6409220 -1.2309673 -0.2596828
-22
--388.107522720     xinge                    runpoint      259     runisomer      105     354.467
-C 1.8069831 -0.7360369 0.6963383
-H 1.8154005 -1.4504794 1.5160459
-H 2.7477826 -0.5668420 0.0504066
-C 0.9982140 -0.1931208 -1.5223686
-H 0.8064435 -0.2340132 -2.6092818
-C 0.7520181 -1.2261145 -0.3379028
-H 0.8635531 -2.0959697 -0.7329196
-C 1.2904562 0.9960161 -0.8965549
-H 1.5148209 1.9227514 -1.3395603
-C 1.2508575 0.7039918 0.6714632
-H 2.0212874 1.4236528 1.3510991
-C -0.2878326 0.3028095 1.1399111
-C -0.5082967 -0.9922365 0.2934743
-C -2.1588129 0.7801709 -0.3054197
-H -0.4321414 0.3197528 2.2542254
-H -0.8119515 -1.5362387 1.2103747
-H -3.0531405 1.3542752 -0.4811180
-C -1.3059824 1.2185097 0.7051750
-H -1.3721411 2.2753228 1.2464673
-C -1.8169232 -0.6523728 -0.4908604
-H -1.6297877 -0.8846288 -1.6150818
-H -2.7026277 -1.2868465 -0.2860891
-22
--388.107470696     xinge                    runpoint      260     runisomer      105     354.673
-C 1.8125251 -0.7444154 0.6989670
-H 1.7907659 -1.4621122 1.4834831
-H 2.7117367 -0.5255849 0.0395767
-C 0.9901192 -0.1852266 -1.5196736
-H 0.8406610 -0.1854572 -2.7067572
-C 0.7539114 -1.2288782 -0.3475942
-H 0.8945388 -2.1574238 -0.7639078
-C 1.2975460 0.9980058 -0.8930412
-H 1.4947738 1.8822280 -1.3590766
-C 1.2407487 0.6989889 0.6731966
-H 1.9958574 1.4254116 1.3838651
-C -0.2893444 0.3137826 1.1500896
-C -0.5094552 -0.9831323 0.3047596
-C -2.1425865 0.7767905 -0.3012831
-H -0.4543178 0.3637716 2.2248536
-H -0.8081256 -1.5688742 1.2045870
-H -3.0098558 1.3542887 -0.4529687
-C -1.3015286 1.2210994 0.6851105
-H -1.4036596 2.3018517 1.2590419
-C -1.8189306 -0.6635488 -0.4880785
-H -1.6715949 -0.8659693 -1.5485718
-H -2.7599667 -1.3433910 -0.3090166
-22
--388.103050531     xinge                    runpoint      261     runisomer      105     342.674
-C 1.8183457 -0.7517118 0.6978294
-H 1.7715864 -1.4724819 1.4646274
-H 2.6764415 -0.4999750 0.0450029
-C 0.9818919 -0.1755546 -1.5173258
-H 0.8773852 -0.1436467 -2.7768829
-C 0.7575075 -1.2305559 -0.3592014
-H 0.9284602 -2.2457952 -0.8000247
-C 1.3036257 0.9964061 -0.8878175
-H 1.4789130 1.8670677 -1.3878280
-C 1.2320044 0.6951008 0.6768640
-H 1.9451933 1.4125629 1.3988505
-C -0.2892837 0.3265099 1.1591953
-C -0.5140648 -0.9731174 0.3189747
-C -2.1244659 0.7737796 -0.2941526
-H -0.4679387 0.3978326 2.2005271
-H -0.7993388 -1.6142195 1.1874284
-H -2.9778073 1.3563254 -0.4357265
-C -1.2990216 1.2270318 0.6648059
-H -1.4336651 2.3033583 1.2551861
-C -1.8223350 -0.6762450 -0.4867254
-H -1.7103585 -0.8488134 -1.4866694
-H -2.8013762 -1.3907965 -0.3282775
-22
--388.092355447     xinge                    runpoint      262     runisomer      105     317.376
-C 1.8236998 -0.7575734 0.6929052
-H 1.7589272 -1.4843048 1.4624370
-H 2.6499931 -0.4906481 0.0631687
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-H 0.9153976 -0.1098489 -2.8105139
-C 0.7627661 -1.2332758 -0.3733495
-H 0.9591769 -2.3303713 -0.8289466
-C 1.3085942 0.9914062 -0.8809432
-H 1.4673993 1.8777274 -1.4248235
-C 1.2245059 0.6922809 0.6825791
-H 1.8724209 1.3863383 1.3960472
-C -0.2876673 0.3407156 1.1661849
-C -0.5216593 -0.9629013 0.3356510
-C -2.1050798 0.7706210 -0.2846961
-H -0.4741020 0.4217026 2.1917908
-H -0.7854985 -1.6685026 1.1595167
-H -2.9611523 1.3624501 -0.4308385
-C -1.2978607 1.2364637 0.6451290
-H -1.4606580 2.2798771 1.2335524
-C -1.8277838 -0.6900732 -0.4845810
-H -1.7406810 -0.8384669 -1.4551761
-H -2.8215450 -1.4237712 -0.3427491
-22
--388.089104281     xinge                    runpoint      263     runisomer      105     310.647
-C 1.8276876 -0.7621968 0.6848740
-H 1.7534810 -1.4959866 1.4745992
-H 2.6420426 -0.4961874 0.0881159
-C 0.9659206 -0.1519246 -1.5164108
-H 0.9528362 -0.0850220 -2.8046969
-C 0.7694271 -1.2379389 -0.3900271
-H 0.9828267 -2.3941886 -0.8451335
-C 1.3125823 0.9843735 -0.8730346
-H 1.4581661 1.9023570 -1.4619667
-C 1.2179018 0.6902120 0.6901140
-H 1.7839639 1.3510573 1.3787173
-C -0.2846259 0.3560366 1.1704521
-C -0.5316181 -0.9532009 0.3541399
-C -2.0857390 0.7670001 -0.2739150
-H -0.4737957 0.4358653 2.2038835
-H -0.7670445 -1.7276475 1.1225221
-H -2.9576443 1.3707269 -0.4382822
-C -1.2972111 1.2492988 0.6270054
-H -1.4836947 2.2355180 1.1949953
-C -1.8354528 -0.7045691 -0.4800133
-H -1.7592526 -0.8380852 -1.4721524
-H -2.8189735 -1.4398798 -0.3511786
-22
--388.101894916     xinge                    runpoint      264     runisomer      105     341.311
-C 1.8294646 -0.7661214 0.6748006
-H 1.7555931 -1.5030532 1.4951538
-H 2.6610141 -0.5138915 0.1136435
-C 0.9586359 -0.1388683 -1.5183410
-H 0.9877209 -0.0697855 -2.7601522
-C 0.7771300 -1.2446637 -0.4088501
-H 0.9974279 -2.4293754 -0.8472188
-C 1.3157473 0.9769309 -0.8647790
-H 1.4492862 1.9271476 -1.4896692
-C 1.2114795 0.6880778 0.6986330
-H 1.6913454 1.3166834 1.3562206
-C -0.2804581 0.3720667 1.1721427
-C -0.5432590 -0.9447038 0.3737066
-C -2.0681634 0.7627131 -0.2630426
-H -0.4670258 0.4409823 2.2332583
-H -0.7448066 -1.7874286 1.0788841
-H -2.9606813 1.3765270 -0.4567487
-C -1.2960784 1.2650606 0.6112096
-H -1.5028544 2.1800351 1.1436922
-C -1.8450606 -0.7195042 -0.4736806
-H -1.7660208 -0.8460217 -1.5277476
-H -2.7947711 -1.4387064 -0.3524131
-22
--388.115832409     xinge                    runpoint      265     runisomer      105     375.269
-C 1.8287064 -0.7697971 0.6635662
-H 1.7649076 -1.5010175 1.5174812
-H 2.7088522 -0.5416735 0.1372153
-C 0.9520921 -0.1257161 -1.5217430
-H 1.0181571 -0.0643610 -2.6818735
-C 0.7855237 -1.2531842 -0.4292928
-H 1.0021370 -2.4329167 -0.8359025
-C 1.3181746 0.9703586 -0.8565716
-H 1.4398873 1.9426509 -1.5011253
-C 1.2041826 0.6843960 0.7064953
-H 1.6112566 1.3007665 1.3462187
-C -0.2755735 0.3883619 1.1719841
-C -0.5559228 -0.9380266 0.3935970
-C -2.0540002 0.7575103 -0.2533358
-H -0.4530983 0.4379590 2.2700048
-H -0.7198650 -1.8436665 1.0315290
-H -2.9631507 1.3752127 -0.4841345
-C -1.2933856 1.2825604 0.5979924
-H -1.5203844 2.1318796 1.0891874
-C -1.8559489 -0.7346253 -0.4675699
-H -1.7627670 -0.8585781 -1.5956734
-H -2.7531074 -1.4222506 -0.3455078
-22
--388.117842771     xinge                    runpoint      266     runisomer      105     382.483
-C 1.8259408 -0.7733691 0.6515606
-H 1.7801378 -1.4872145 1.5363192
-H 2.7775785 -0.5789675 0.1615146
-C 0.9464381 -0.1130590 -1.5257696
-H 1.0428196 -0.0683171 -2.5832360
-C 0.7943072 -1.2629986 -0.4507781
-H 0.9969163 -2.4052412 -0.8132252
-C 1.3198700 0.9654890 -0.8485021
-H 1.4299631 1.9443928 -1.4930064
-C 1.1953117 0.6777398 0.7120134
-H 1.5573616 1.3202277 1.3659622
-C -0.2703950 0.4044246 1.1708470
-C -0.5690414 -0.9336700 0.4130725
-C -2.0444468 0.7510878 -0.2458294
-H -0.4315574 0.4282630 2.3032551
-H -0.6934486 -1.8925305 0.9836688
-H -2.9599022 1.3638423 -0.5180577
-C -1.2880748 1.2998243 0.5868788
-H -1.5416341 2.1174422 1.0460210
-C -1.8670011 -0.7492781 -0.4632284
-H -1.7518302 -0.8730396 -1.6542959
-H -2.7032868 -1.3966140 -0.3296458
-22
--388.117307064     xinge                    runpoint      267     runisomer      105     380.541
-C 1.8222922 -0.7767988 0.6388900
-H 1.7991795 -1.4612414 1.5484636
-H 2.8526843 -0.6252920 0.1910908
-C 0.9416634 -0.1014934 -1.5282174
-H 1.0624166 -0.0803228 -2.4936175
-C 0.8032000 -1.2732982 -0.4726626
-H 0.9826736 -2.3514007 -0.7828221
-C 1.3207628 0.9627323 -0.8404553
-H 1.4200638 1.9319729 -1.4649470
-C 1.1854745 0.6684370 0.7152051
-H 1.5286737 1.3718022 1.4120251
-C -0.2652798 0.4197139 1.1694664
-C -0.5821606 -0.9319715 0.4314404
-C -2.0400835 0.7431996 -0.2411561
-H -0.4027453 0.4138837 2.3247428
-H -0.6668873 -1.9309596 0.9386800
-H -2.9484719 1.3415816 -0.5563079
-C -1.2795247 1.3154031 0.5773801
-H -1.5713254 2.1543025 1.0237090
-C -1.8764862 -0.7622581 -0.4614505
-H -1.7357265 -0.8880983 -1.6913620
-H -2.6619784 -1.3738512 -0.3035126
-22
--388.114194574     xinge                    runpoint      268     runisomer      105     371.218
-C 1.8189214 -0.7800413 0.6256699
-H 1.8194323 -1.4247749 1.5528575
-H 2.9197739 -0.6787622 0.2284677
-C 0.9374543 -0.0915419 -1.5255580
-H 1.0814264 -0.0989185 -2.4579242
-C 0.8118742 -1.2826286 -0.4941403
-H 0.9618413 -2.2851209 -0.7508523
-C 1.3207314 0.9621013 -0.8321647
-H 1.4111445 1.9088027 -1.4193332
-C 1.1760161 0.6583207 0.7174692
-H 1.5156318 1.4349315 1.4642506
-C -0.2604782 0.4336817 1.1683671
-C -0.5949305 -0.9330665 0.4480736
-C -2.0408426 0.7337709 -0.2394654
-H -0.3678565 0.3970232 2.3298231
-H -0.6415371 -1.9571376 0.8999677
-H -2.9290944 1.3095912 -0.5972607
-C -1.2682361 1.3300294 0.5698749
-H -1.6058197 2.2309430 1.0158245
-C -1.8824320 -0.7721542 -0.4626010
-H -1.7169835 -0.9033501 -1.7009955
-H -2.6491416 -1.3689273 -0.2648767
-22
--388.107430312     xinge                    runpoint      269     runisomer      105     356.215
-C 1.8166977 -0.7830782 0.6121103
-H 1.8381080 -1.3812499 1.5505675
-H 2.9684920 -0.7361203 0.2731386
-C 0.9335452 -0.0835602 -1.5163603
-H 1.1036579 -0.1239448 -2.4966668
-C 0.8198947 -1.2884593 -0.5141410
-H 0.9388130 -2.2340402 -0.7266190
-C 1.3196418 0.9632117 -0.8231543
-H 1.4044859 1.8827793 -1.3615853
-C 1.1680456 0.6490604 0.7199006
-H 1.5109691 1.4910779 1.5056043
-C -0.2561258 0.4458315 1.1678639
-C -0.6070673 -0.9368492 0.4624463
-C -2.0460152 0.7229768 -0.2404023
-H -0.3287678 0.3797854 2.3174622
-H -0.6186627 -1.9708523 0.8707858
-H -2.9046209 1.2708499 -0.6402671
-C -1.2556034 1.3454218 0.5648736
-H -1.6356091 2.3205523 1.0092577
-C -1.8840376 -0.7784893 -0.4666147
-H -1.6979228 -0.9188488 -1.6811938
-H -2.6717777 -1.3869873 -0.2132720
-22
--388.107067874     xinge                    runpoint      270     runisomer      105     352.662
-C 1.8161339 -0.7858881 0.5984588
-H 1.8524498 -1.3354031 1.5446257
-H 2.9931967 -0.7934951 0.3223170
-C 0.9303108 -0.0779466 -1.5038259
-H 1.1248799 -0.1538178 -2.5761655
-C 0.8268660 -1.2878253 -0.5315804
-H 0.9180235 -2.2323408 -0.7194486
-C 1.3173883 0.9652769 -0.8127179
-H 1.4015818 1.8666398 -1.3000750
-C 1.1622905 0.6416355 0.7228719
-H 1.5111212 1.5296291 1.5273753
-C -0.2522894 0.4557599 1.1680233
-C -0.6183363 -0.9429602 0.4741432
-C -2.0543654 0.7112184 -0.2432095
-H -0.2877981 0.3639278 2.2902741
-H -0.5992744 -1.9736559 0.8540180
-H -2.8801500 1.2298306 -0.6859206
-C -1.2431765 1.3625660 0.5622239
-H -1.6528603 2.4019701 0.9953368
-C -1.8823735 -0.7822551 -0.4727043
-H -1.6804049 -0.9349278 -1.6333656
-H -2.7158588 -1.4171001 -0.1540636
-22
--388.102789655     xinge                    runpoint      271     runisomer      105     342.814
-C 1.8174172 -0.7884279 0.5849709
-H 1.8598356 -1.2925208 1.5393828
-H 2.9924737 -0.8470682 0.3718989
-C 0.9282773 -0.0751138 -1.4917613
-H 1.1388547 -0.1845076 -2.6554386
-C 0.8327600 -1.2803537 -0.5460312
-H 0.8996669 -2.2855330 -0.7309405
-C 1.3138936 0.9673330 -0.8002025
-H 1.4038136 1.8743567 -1.2435596
-C 1.1592269 0.6365316 0.7263005
-H 1.5145712 1.5456313 1.5264035
-C -0.2490144 0.4631828 1.1685929
-C -0.6285546 -0.9508109 0.4828678
-C -2.0644309 0.6990248 -0.2469524
-H -0.2474263 0.3506256 2.2547663
-H -0.5839820 -1.9687412 0.8519836
-H -2.8615742 1.1915220 -0.7357868
-C -1.2323035 1.3815291 0.5612616
-H -1.6534007 2.4633584 0.9706055
-C -1.8790786 -0.7848139 -0.4794159
-H -1.6654420 -0.9524350 -1.5638679
-H -2.7617894 -1.4445319 -0.0960382
-22
--388.095644557     xinge                    runpoint      272     runisomer      105     323.667
-C 1.8204333 -0.7906727 0.5719551
-H 1.8578352 -1.2573301 1.5390673
-H 2.9688040 -0.8935329 0.4171902
-C 0.9277222 -0.0751642 -1.4823643
-H 1.1423958 -0.2122620 -2.7116997
-C 0.8377477 -1.2689831 -0.5577066
-H 0.8814052 -2.3620105 -0.7552546
-C 1.3091613 0.9689962 -0.7854950
-H 1.4115902 1.9113596 -1.1959286
-C 1.1591553 0.6339316 0.7299022
-H 1.5207972 1.5374310 1.5026156
-C -0.2463713 0.4679591 1.1689760
-C -0.6375770 -0.9596661 0.4884389
-C -2.0749348 0.6870269 -0.2508067
-H -0.2099179 0.3402571 2.2210808
-H -0.5729666 -1.9602797 0.8662413
-H -2.8527981 1.1596305 -0.7910369
-C -1.2240124 1.4018398 0.5611804
-H -1.6357614 2.4992615 0.9346654
-C -1.8754014 -0.7870126 -0.4847384
-H -1.6523829 -0.9734371 -1.4872179
-H -2.7963480 -1.4599750 -0.0467722
-22
--388.083155519     xinge                    runpoint      273     runisomer      105     292.143
-C 1.8247219 -0.7926682 0.5598714
-H 1.8443513 -1.2328771 1.5458454
-H 2.9288361 -0.9305449 0.4534935
-C 0.9287472 -0.0778219 -1.4766391
-H 1.1347104 -0.2345666 -2.7353167
-C 0.8418335 -1.2568266 -0.5668298
-H 0.8625735 -2.4294484 -0.7863894
-C 1.3033177 0.9709516 -0.7691780
-H 1.4236006 1.9683566 -1.1544245
-C 1.1622095 0.6337786 0.7332841
-H 1.5300202 1.5059201 1.4582646
-C -0.2444715 0.4700871 1.1683936
-C -0.6452598 -0.9687993 0.4908106
-C -2.0850923 0.6759696 -0.2543247
-H -0.1769731 0.3324709 2.2005948
-H -0.5661170 -1.9520262 0.8972763
-H -2.8533540 1.1350509 -0.8505236
-C -1.2189707 1.4227329 0.5612289
-H -1.6003581 2.5085860 0.8888490
-C -1.8722544 -0.7890726 -0.4860745
-H -1.6379476 -1.0020875 -1.4277387
-H -2.8130725 -1.4596021 -0.0112120
-22
--388.071603083     xinge                    runpoint      274     runisomer      105     264.419
-C 1.8293822 -0.7945100 0.5493643
-H 1.8180378 -1.2200469 1.5585640
-H 2.8839886 -0.9572784 0.4767832
-C 0.9313823 -0.0825107 -1.4749375
-H 1.1161627 -0.2498580 -2.7231628
-C 0.8448777 -1.2458373 -0.5734538
-H 0.8439806 -2.4698264 -0.8203809
-C 1.2965688 0.9743284 -0.7521458
-H 1.4373428 2.0285900 -1.1142222
-C 1.1683102 0.6356855 0.7359118
-H 1.5436386 1.4555072 1.3987146
-C -0.2434374 0.4696621 1.1663232
-C -0.6514264 -0.9776751 0.4901271
-C -2.0946080 0.6666639 -0.2574861
-H -0.1497716 0.3268486 2.2005963
-H -0.5633143 -1.9455034 0.9440291
-H -2.8588596 1.1161082 -0.9102023
-C -1.2174516 1.4431565 0.5607510
-H -1.5494414 2.4947703 0.8358671
-C -1.8703151 -0.7908646 -0.4811339
-H -1.6178631 -1.0433546 -1.4089129
-H -2.8097500 -1.4429095 0.0080329
-22
--388.073920537     xinge                    runpoint      275     runisomer      105     269.356
-C 1.8330696 -0.7962702 0.5411560
-H 1.7789464 -1.2179289 1.5731090
-H 2.8497348 -0.9748349 0.4844936
-C 0.9356199 -0.0884505 -1.4771516
-H 1.0877660 -0.2572174 -2.6760627
-C 0.8467087 -1.2370714 -0.5775505
-H 0.8267974 -2.4755811 -0.8546123
-C 1.2891026 0.9798764 -0.7352637
-H 1.4502400 2.0776941 -1.0723669
-C 1.1770328 0.6387002 0.7369546
-H 1.5655360 1.3967459 1.3344548
-C -0.2433127 0.4668235 1.1628889
-C -0.6558357 -0.9860509 0.4867680
-C -2.1034391 0.6598658 -0.2605309
-H -0.1295181 0.3236961 2.2197035
-H -0.5646841 -1.9390254 1.0034486
-H -2.8637792 1.1001913 -0.9646135
-C -1.2193135 1.4615748 0.5591258
-H -1.4875552 2.4681684 0.7799409
-C -1.8696550 -0.7925192 -0.4698606
-H -1.5929201 -1.0970544 -1.4304399
-H -2.7870204 -1.4114714 0.0103990
-22
--388.084590905     xinge                    runpoint      276     runisomer      105     294.432
-C 1.8344117 -0.7979890 0.5358649
-H 1.7289840 -1.2246081 1.5839666
-H 2.8402842 -0.9855699 0.4760995
-C 0.9413877 -0.0947460 -1.4826060
-H 1.0512233 -0.2564811 -2.5999083
-C 0.8471819 -1.2310441 -0.5791063
-H 0.8120976 -2.4449255 -0.8871095
-C 1.2810558 0.9877380 -0.7193049
-H 1.4602808 2.1071552 -1.0282595
-C 1.1874586 0.6411250 0.7351899
-H 1.6037716 1.3482973 1.2823000
-C -0.2440156 0.4617709 1.1587679
-C -0.6582033 -0.9939221 0.4813349
-C -2.1115662 0.6561765 -0.2637451
-H -0.1176834 0.3239541 2.2492391
-H -0.5705909 -1.9285697 1.0705453
-H -2.8637887 1.0851787 -1.0088677
-C -1.2240554 1.4757271 0.5557433
-H -1.4214291 2.4488812 0.7265493
-C -1.8696427 -0.7946014 -0.4543352
-H -1.5699123 -1.1555355 -1.4696957
-H -2.7486233 -1.3690007 -0.0024664
-22
--388.090474937     xinge                    runpoint      277     runisomer      105     311.489
-C 1.8328214 -0.7998164 0.5338628
-H 1.6717875 -1.2378798 1.5859560
-H 2.8591215 -0.9909606 0.4531258
-C 0.9484940 -0.1004257 -1.4896313
-H 1.0091769 -0.2489801 -2.5107732
-C 0.8461990 -1.2278413 -0.5781817
-H 0.8007232 -2.3801574 -0.9163462
-C 1.2725208 0.9975700 -0.7049816
-H 1.4661704 2.1138565 -0.9828954
-C 1.1984175 0.6412071 0.7295704
-H 1.6678374 1.3289250 1.2586418
-C -0.2453621 0.4547988 1.1547512
-C -0.6582523 -1.0013692 0.4745563
-C -2.1188920 0.6559677 -0.2673365
-H -0.1155733 0.3284158 2.2786265
-H -0.5813723 -1.9098723 1.1391859
-H -2.8566747 1.0700327 -1.0397926
-C -1.2311209 1.4831103 0.5501617
-H -1.3568794 2.4613448 0.6800985
-C -1.8692804 -0.7974622 -0.4368875
-H -1.5554773 -1.2096722 -1.5046439
-H -2.7033269 -1.3226073 -0.0258831
-22
--388.097938233     xinge                    runpoint      278     runisomer      105     329.562
-C 1.8288267 -0.8020908 0.5351902
-H 1.6120627 -1.2557319 1.5755322
-H 2.8958270 -0.9904095 0.4188868
-C 0.9566512 -0.1044267 -1.4949446
-H 0.9646152 -0.2387222 -2.4425670
-C 0.8437246 -1.2270166 -0.5749088
-H 0.7931498 -2.2888451 -0.9417355
-C 1.2635653 1.0086968 -0.6929464
-H 1.4673688 2.0993726 -0.9383526
-C 1.2095677 0.6388122 0.7204972
-H 1.7565305 1.3380335 1.2642821
-C -0.2471472 0.4462796 1.1514311
-C -0.6557853 -1.0084313 0.4671764
-C -2.1252248 0.6593221 -0.2713978
-H -0.1238278 0.3372187 2.2993552
-H -0.5970223 -1.8802103 1.2032693
-H -2.8423837 1.0549067 -1.0563697
-C -1.2403105 1.4828788 0.5423963
-H -1.2943737 2.5123740 0.6404121
-C -1.8671937 -0.8007292 -0.4194237
-H -1.5531607 -1.2530103 -1.5227812
-H -2.6675884 -1.2842088 -0.0511215
-22
--388.102339409     xinge                    runpoint      279     runisomer      105     340.875
-C 1.8234634 -0.8051975 0.5395377
-H 1.5548043 -1.2766471 1.5516060
-H 2.9341260 -0.9826469 0.3779903
-C 0.9657224 -0.1057385 -1.4944772
-H 0.9178021 -0.2311021 -2.4381861
-C 0.8398089 -1.2273099 -0.5693193
-H 0.7892624 -2.1875394 -0.9653932
-C 1.2542366 1.0201791 -0.6837072
-H 1.4642479 2.0701927 -0.8976807
-C 1.2217233 0.6353036 0.7096897
-H 1.8547017 1.3572798 1.2855054
-C -0.2492040 0.4366197 1.1491084
-C -0.6507158 -1.0150535 0.4598710
-C -2.1302897 0.6660045 -0.2758852
-H -0.1422503 0.3498358 2.3062090
-H -0.6170289 -1.8391563 1.2576939
-H -2.8229465 1.0411157 -1.0599516
-C -1.2515360 1.4766979 0.5328029
-H -1.2320157 2.5813891 0.6041518
-C -1.8618174 -0.8034978 -0.4034437
-H -1.5639359 -1.2818501 -1.5189162
-H -2.6625899 -1.2679365 -0.0674268
-22
--388.105090196     xinge                    runpoint      280     runisomer      105     349.262
-C 1.8176225 -0.8093846 0.5463080
-H 1.5045297 -1.2998343 1.5159549
-H 2.9604064 -0.9673670 0.3354176
-C 0.9757310 -0.1039767 -1.4876696
-H 0.8662414 -0.2260941 -2.5001749
-C 0.8345911 -1.2264456 -0.5610273
-H 0.7881272 -2.1047102 -0.9950344
-C 1.2445561 1.0308089 -0.6775112
-H 1.4583544 2.0383747 -0.8647915
-C 1.2357793 0.6318827 0.6988732
-H 1.9459654 1.3701809 1.3088786
-C -0.2514165 0.4262510 1.1477898
-C -0.6430563 -1.0210840 0.4531908
-C -2.1337444 0.6754845 -0.2806058
-H -0.1698793 0.3652518 2.2973254
-H -0.6403836 -1.7885673 1.2990113
-H -2.8024121 1.0310182 -1.0544460
-C -1.2643823 1.4669105 0.5217456
-H -1.1708084 2.6419182 0.5690113
-C -1.8527651 -0.8053313 -0.3896414
-H -1.5870855 -1.2943189 -1.4921132
-H -2.6969675 -1.2792814 -0.0700408
-22
--388.110192065     xinge                    runpoint      281     runisomer      105     360.798
-C 1.8118997 -0.8146891 0.5546889
-H 1.4645909 -1.3254425 1.4732120
-H 2.9664717 -0.9455868 0.2956773
-C 0.9862837 -0.0993229 -1.4779160
-H 0.8119184 -0.2187151 -2.5861913
-C 0.8282139 -1.2221435 -0.5493557
-H 0.7886475 -2.0693330 -1.0420354
-C 1.2345110 1.0392279 -0.6743405
-H 1.4523139 2.0199238 -0.8437981
-C 1.2521308 0.6290716 0.6892918
-H 2.0196825 1.3684251 1.3264732
-C -0.2537197 0.4156278 1.1471923
-C -0.6328829 -1.0262739 0.4475076
-C -2.1352313 0.6869847 -0.2852477
-H -0.2051408 0.3821334 2.2742562
-H -0.6656798 -1.7322711 1.3259159
-H -2.7863819 1.0276324 -1.0459793
-C -1.2781422 1.4552392 0.5095405
-H -1.1140404 2.6767932 0.5344453
-C -1.8417740 -0.8068071 -0.3777347
-H -1.6206422 -1.2899726 -1.4444507
-H -2.7552819 -1.3092179 -0.0634559
-22
--388.108729596     xinge                    runpoint      282     runisomer      105     358.857
-C 1.8066688 -0.8209263 0.5637464
-H 1.4367423 -1.3546332 1.4303214
-H 2.9491367 -0.9193277 0.2623199
-C 0.9966973 -0.0919601 -1.4682176
-H 0.7600704 -0.2058271 -2.6599067
-C 0.8206630 -1.2145491 -0.5346152
-H 0.7911277 -2.0821592 -1.1065288
-C 1.2241635 1.0445079 -0.6740712
-H 1.4483266 2.0271999 -0.8373880
-C 1.2707391 0.6269672 0.6818134
-H 2.0703068 1.3493297 1.3343799
-C -0.2560915 0.4052075 1.1467217
-C -0.6203425 -1.0302868 0.4429662
-C -2.1345382 0.6995722 -0.2895342
-H -0.2460485 0.3990126 2.2422753
-H -0.6912632 -1.6756507 1.3395087
-H -2.7804209 1.0336882 -1.0410854
-C -1.2919683 1.4427823 0.4965383
-H -1.0653138 2.6781429 0.5007915
-C -1.8312673 -0.8086382 -0.3670500
-H -1.6615281 -1.2703185 -1.3816844
-H -2.8145528 -1.3444746 -0.0536149
-22
--388.105698164     xinge                    runpoint      283     runisomer      105     350.488
-C 1.8021230 -0.8277487 0.5725632
-H 1.4212693 -1.3891992 1.3950863
-H 2.9096121 -0.8912507 0.2376317
-C 1.0063373 -0.0820826 -1.4601101
-H 0.7151083 -0.1867534 -2.7035371
-C 0.8118396 -1.2059588 -0.5184811
-H 0.7965531 -2.1182551 -1.1728911
-C 1.2138268 1.0469327 -0.6766031
-H 1.4458604 2.0592124 -0.8452679
-C 1.2912985 0.6254853 0.6770445
-H 2.0955513 1.3132714 1.3310113
-C -0.2585280 0.3954141 1.1455038
-C -0.6056713 -1.0327259 0.4394599
-C -2.1318471 0.7122992 -0.2935110
-H -0.2905611 0.4145463 2.2102129
-H -0.7154525 -1.6250423 1.3431792
-H -2.7873255 1.0502002 -1.0434078
-C -1.3049230 1.4303089 0.4831769
-H -1.0276907 2.6440654 0.4686899
-C -1.8230802 -0.8109123 -0.3566627
-H -1.7056120 -1.2400987 -1.3156415
-H -2.8589152 -1.3757360 -0.0433607
-22
--388.098856213     xinge                    runpoint      284     runisomer      105     333.203
-C 1.7981609 -0.8347948 0.5804596
-H 1.4178571 -1.4303957 1.3736943
-H 2.8537067 -0.8643510 0.2221774
-C 1.0146670 -0.0700596 -1.4542892
-H 0.6799593 -0.1618937 -2.7103369
-C 0.8017530 -1.1983816 -0.5026727
-H 0.8049194 -2.1549020 -1.2250154
-C 1.2040465 1.0478727 -0.6818121
-H 1.4417732 2.1027341 -0.8645742
-C 1.3133068 0.6244613 0.6753394
-H 2.0956657 1.2627488 1.3165740
-C -0.2609965 0.3865987 1.1425826
-C -0.5892054 -1.0332140 0.4366775
-C -2.1278926 0.7243222 -0.2977346
-H -0.3370333 0.4277600 2.1882177
-H -0.7367761 -1.5866878 1.3417289
-H -2.8052523 1.0755954 -1.0514887
-C -1.3160098 1.4183977 0.4699948
-H -1.0033519 2.5769556 0.4388792
-C -1.8183285 -0.8130401 -0.3451454
-H -1.7483039 -1.2081504 -1.2662021
-H -2.8804763 -1.3980260 -0.0331404
-22
--388.091338484     xinge                    runpoint      285     runisomer      105     315.312
-C 1.7941983 -0.8418684 0.5872186
-H 1.4267159 -1.4773556 1.3683852
-H 2.7926111 -0.8415918 0.2140940
-C 1.0212110 -0.0564543 -1.4510880
-H 0.6565067 -0.1320433 -2.6789066
-C 0.7905585 -1.1928265 -0.4883051
-H 0.8152990 -2.1797921 -1.2535323
-C 1.1954009 1.0488994 -0.6893884
-H 1.4327269 2.1424754 -0.8916270
-C 1.3359911 0.6236096 0.6766787
-H 2.0742375 1.2029080 1.2938342
-C -0.2634311 0.3790341 1.1373725
-C -0.5713922 -1.0315046 0.4342497
-C -2.1238263 0.7349200 -0.3031110
-H -0.3842691 0.4380310 2.1827078
-H -0.7539651 -1.5653474 1.3394722
-H -2.8287812 1.1063456 -1.0601791
-C -1.3242732 1.4073342 0.4575896
-H -0.9929411 2.4842938 0.4120903
-C -1.8175347 -0.8142130 -0.3309767
-H -1.7863139 -1.1841576 -1.2549129
-H -2.8762649 -1.4090249 -0.0223175
-22
--388.092313880     xinge                    runpoint      286     runisomer      105     316.93
-C 1.7891538 -0.8490360 0.5931406
-H 1.4488151 -1.5264421 1.3770836
-H 2.7424362 -0.8253835 0.2087108
-C 1.0255563 -0.0419531 -1.4506042
-H 0.6457305 -0.0982645 -2.6114393
-C 0.7785407 -1.1896303 -0.4759928
-H 0.8263889 -2.1876007 -1.2543993
-C 1.1883770 1.0512131 -0.6987662
-H 1.4167205 2.1676523 -0.9231284
-C 1.3581064 0.6223624 0.6804694
-H 2.0406352 1.1432275 1.2703140
-C -0.2657848 0.3729384 1.1300355
-C -0.5527979 -1.0275730 0.4319564
-C -2.1208726 0.7434793 -0.3105217
-H -0.4308194 0.4447087 2.1921192
-H -0.7656148 -1.5631063 1.3380793
-H -2.8517575 1.1384391 -1.0639886
-C -1.3290334 1.3967321 0.4465503
-H -0.9939818 2.3820585 0.3887712
-C -1.8207322 -0.8142056 -0.3140915
-H -1.8186958 -1.1704832 -1.2862040
-H -2.8462604 -1.4079914 -0.0097898
-22
--388.097211555     xinge                    runpoint      287     runisomer      105     326.836
-C 1.7819677 -0.8565583 0.5987782
-H 1.4849326 -1.5722951 1.3951314
-H 2.7187364 -0.8171493 0.2002429
-C 1.0274339 -0.0272651 -1.4525318
-H 0.6469789 -0.0620179 -2.5153118
-C 0.7660854 -1.1887863 -0.4660490
-H 0.8367873 -2.1767710 -1.2267442
-C 1.1833492 1.0555408 -0.7091775
-H 1.3932170 2.1730279 -0.9565126
-C 1.3777454 0.6197062 0.6853454
-H 2.0124081 1.0988900 1.2607819
-C -0.2680869 0.3685000 1.1213571
-C -0.5341166 -1.0216245 0.4298272
-C -2.1200242 0.7495191 -0.3205328
-H -0.4743981 0.4469463 2.2083633
-H -0.7698873 -1.5790729 1.3358345
-H -2.8694319 1.1684862 -1.0593483
-C -1.3302123 1.3850441 0.4373949
-H -0.9985903 2.2989642 0.3684490
-C -1.8276397 -0.8134616 -0.2963295
-H -1.8451624 -1.1612195 -1.3418775
-H -2.7932170 -1.3957241 0.0058681
-22
--388.094769411     xinge                    runpoint      288     runisomer      105     322.893
-C 1.7725428 -0.8646939 0.6044211
-H 1.5345321 -1.6095422 1.4174147
-H 2.7262064 -0.8175682 0.1862083
-C 1.0269432 -0.0130155 -1.4556537
-H 0.6556088 -0.0252825 -2.4086259
-C 0.7536486 -1.1900748 -0.4585748
-H 0.8451267 -2.1484564 -1.1721059
-C 1.1805867 1.0621565 -0.7197725
-H 1.3628254 2.1582439 -0.9899972
-C 1.3928992 0.6145836 0.6896309
-H 2.0090325 1.0856237 1.2826213
-C -0.2704139 0.3658583 1.1122917
-C -0.5161517 -1.0140303 0.4280586
-C -2.1218664 0.7527322 -0.3332777
-H -0.5122441 0.4440035 2.2220358
-H -0.7647290 -1.6100414 1.3288814
-H -2.8793118 1.1942146 -1.0452380
-C -1.3282918 1.3700476 0.4305252
-H -0.9951610 2.2692537 0.3494460
-C -1.8375839 -0.8123063 -0.2799215
-H -1.8652218 -1.1502177 -1.3991799
-H -2.7243471 -1.3756853 0.0266830
-22
--388.097764498     xinge                    runpoint      289     runisomer      105     329.556
-C 1.7620573 -0.8735474 0.6098416
-H 1.5953690 -1.6340171 1.4396637
-H 2.7552069 -0.8270613 0.1696566
-C 1.0249181 0.0002790 -1.4571396
-H 0.6589008 0.0098738 -2.3280651
-C 0.7417040 -1.1930080 -0.4534184
-H 0.8503157 -2.1075431 -1.0952414
-C 1.1802380 1.0708554 -0.7297349
-H 1.3270633 2.1276607 -1.0227094
-C 1.4031515 0.6071238 0.6929434
-H 2.0323361 1.1049388 1.3377410
-C -0.2728300 0.3650624 1.1036214
-C -0.4997465 -1.0052393 0.4268553
-C -2.1265400 0.7529797 -0.3484683
-H -0.5418550 0.4356006 2.2261451
-H -0.7484886 -1.6515541 1.3132247
-H -2.8814030 1.2146629 -1.0230746
-C -1.3233306 1.3514934 0.4260233
-H -0.9805418 2.3008648 0.3311830
-C -1.8491817 -0.8104317 -0.2665901
-H -1.8789188 -1.1349134 -1.4425489
-H -2.6542252 -1.3560914 0.0563741
-22
--388.103225072     xinge                    runpoint      290     runisomer      105     342.178
-C 1.7522104 -0.8830467 0.6145679
-H 1.6638383 -1.6433286 1.4589228
-H 2.7903223 -0.8455116 0.1558949
-C 1.0227260 0.0120703 -1.4534931
-H 0.6386940 0.0428758 -2.3177885
-C 0.7306458 -1.1965418 -0.4499830
-H 0.8521696 -2.0658797 -1.0063004
-C 1.1823208 1.0809314 -0.7382961
-H 1.2881419 2.0907918 -1.0550782
-C 1.4098232 0.5987809 0.6965752
-H 2.0649475 1.1423953 1.4082891
-C -0.2753254 0.3660579 1.0958644
-C -0.4856805 -0.9957090 0.4263192
-C -2.1336989 0.7502871 -0.3653935
-H -0.5614620 0.4220174 2.2171755
-H -0.7204627 -1.6987922 1.2861683
-H -2.8783147 1.2303440 -0.9964356
-C -1.3146526 1.3319153 0.4234695
-H -0.9643433 2.3656745 0.3161119
-C -1.8604000 -0.8069233 -0.2576602
-H -1.8870744 -1.1155725 -1.4635449
-H -2.6041543 -1.3502466 0.1013489
-22
--388.104779188     xinge                    runpoint      291     runisomer      105     347.716
-C 1.7444768 -0.8929842 0.6182117
-H 1.7355664 -1.6370250 1.4737139
-H 2.8188015 -0.8719172 0.1488266
-C 1.0203561 0.0217365 -1.4450507
-H 0.5941113 0.0741051 -2.3766862
-C 0.7206843 -1.1987393 -0.4470869
-H 0.8524230 -2.0458355 -0.9221796
-C 1.1867684 1.0913133 -0.7446681
-H 1.2484493 2.0615302 -1.0891377
-C 1.4142728 0.5910709 0.7019303
-H 2.0900715 1.1824248 1.4749386
-C -0.2777687 0.3686935 1.0893002
-C -0.4745646 -0.9858669 0.4264155
-C -2.1424698 0.7448468 -0.3829245
-H -0.5702570 0.4040369 2.1950356
-H -0.6811520 -1.7471452 1.2468755
-H -2.8750326 1.2433091 -0.9705173
-C -1.3019843 1.3138935 0.4221048
-H -0.9561957 2.4321522 0.3071342
-C -1.8697661 -0.8010795 -0.2539707
-H -1.8909405 -1.0939802 -1.4582992
-H -2.5886726 -1.3679992 0.1668144
-22
--388.106617680     xinge                    runpoint      292     runisomer      105     352.001
-C 1.7398790 -0.9030195 0.6205556
-H 1.8059778 -1.6165520 1.4841172
-H 2.8329220 -0.9045242 0.1499555
-C 1.0162785 0.0288430 -1.4356865
-H 0.5433689 0.1021140 -2.4612841
-C 0.7118695 -1.1974211 -0.4435783
-H 0.8541218 -2.0724097 -0.8592959
-C 1.1935005 1.1009992 -0.7481651
-H 1.2095849 2.0528632 -1.1274214
-C 1.4172541 0.5849933 0.7097514
-H 2.0989205 1.2150549 1.5258642
-C -0.2798888 0.3727210 1.0839769
-C -0.4667973 -0.9760762 0.4269723
-C -2.1516145 0.7370055 -0.3996880
-H -0.5685398 0.3828479 2.1630306
-H -0.6322626 -1.7926333 1.1964284
-H -2.8775279 1.2565316 -0.9507143
-C -1.2858722 1.2988302 0.4210209
-H -0.9602127 2.4811395 0.3058442
-C -1.8777077 -0.7935328 -0.2552134
-H -1.8918225 -1.0727731 -1.4264036
-H -2.6003717 -1.4033075 0.2477474
-22
--388.104810942     xinge                    runpoint      293     runisomer      105     348.685
-C 1.7390099 -0.9126940 0.6215035
-H 1.8707403 -1.5850467 1.4917220
-H 2.8293808 -0.9411270 0.1587232
-C 1.0093762 0.0331840 -1.4283395
-H 0.5010163 0.1249670 -2.5373376
-C 0.7044625 -1.1925289 -0.4396321
-H 0.8570560 -2.1456725 -0.8186112
-C 1.2024513 1.1096877 -0.7485592
-H 1.1720098 2.0679945 -1.1697336
-C 1.4190988 0.5811025 0.7202361
-H 2.0884080 1.2349865 1.5554493
-C -0.2812771 0.3778027 1.0796890
-C -0.4625993 -0.9666062 0.4277031
-C -2.1599292 0.7272867 -0.4144255
-H -0.5578335 0.3598848 2.1279824
-H -0.5765593 -1.8322800 1.1376607
-H -2.8898138 1.2720792 -0.9402732
-C -1.2673854 1.2873017 0.4193014
-H -0.9766774 2.5033477 0.3127202
-C -1.8855884 -0.7857168 -0.2600089
-H -1.8909608 -1.0554404 -1.3715627
-H -2.6210720 -1.4404356 0.3306042
-22
--388.102006819     xinge                    runpoint      294     runisomer      105     340.177
-C 1.7420598 -0.9214800 0.6210312
-H 1.9261080 -1.5468389 1.4993742
-H 2.8086574 -0.9793108 0.1728946
-C 0.9993108 0.0348216 -1.4242651
-H 0.4734977 0.1414105 -2.5883675
-C 0.6989936 -1.1863623 -0.4363851
-H 0.8568857 -2.2378921 -0.7896263
-C 1.2134661 1.1178780 -0.7462528
-H 1.1362269 2.0980532 -1.2112811
-C 1.4199342 0.5796555 0.7332423
-H 2.0585506 1.2398688 1.5619105
-C -0.2814297 0.3835468 1.0759971
-C -0.4620527 -0.9576334 0.4282448
-C -2.1666342 0.7164537 -0.4262968
-H -0.5407575 0.3365617 2.0995870
-H -0.5176381 -1.8643466 1.0747975
-H -2.9112701 1.2890654 -0.9386403
-C -1.2477752 1.2795021 0.4161431
-H -1.0040056 2.4952008 0.3275710
-C -1.8943209 -0.7787129 -0.2665016
-H -1.8895809 -1.0468344 -1.3039189
-H -2.6376987 -1.4668892 0.4028822
-22
--388.092028210     xinge                    runpoint      295     runisomer      105     314.872
-C 1.7487743 -0.9288728 0.6192010
-H 1.9691329 -1.5065857 1.5105008
-H 2.7751433 -1.0167302 0.1886570
-C 0.9862162 0.0341289 -1.4237326
-H 0.4627864 0.1507007 -2.6076760
-C 0.6958474 -1.1811484 -0.4346667
-H 0.8499887 -2.3216999 -0.7646403
-C 1.2262328 1.1261789 -0.7420346
-H 1.1037315 2.1297935 -1.2451424
-C 1.4197503 0.5806601 0.7483484
-H 2.0115280 1.2296752 1.5464415
-C -0.2798474 0.3895461 1.0724290
-C -0.4650949 -0.9492723 0.4281890
-C -2.1714328 0.7054515 -0.4349163
-H -0.5202525 0.3140411 2.0874728
-H -0.4595796 -1.8882852 1.0128594
-H -2.9370060 1.3036272 -0.9422432
-C -1.2282801 1.2753848 0.4109486
-H -1.0396463 2.4571881 0.3497377
-C -1.9041989 -0.7729067 -0.2724044
-H -1.8888182 -1.0539060 -1.2427706
-H -2.6443306 -1.4762836 0.4567314
-22
--388.078881748     xinge                    runpoint      296     runisomer      105     282.549
-C 1.7584004 -0.9344474 0.6162701
-H 1.9976337 -1.4682235 1.5278881
-H 2.7377748 -1.0515642 0.2005875
-C 0.9704787 0.0317427 -1.4265059
-H 0.4687981 0.1523520 -2.5932017
-C 0.6951069 -1.1780754 -0.4347835
-H 0.8351917 -2.3812928 -0.7410540
-C 1.2403153 1.1347469 -0.7367386
-H 1.0765726 2.1528146 -1.2655948
-C 1.4183510 0.5838157 0.7647652
-H 1.9522287 1.2074896 1.5141505
-C -0.2761777 0.3953985 1.0688662
-C -0.4715046 -0.9416116 0.4271425
-C -2.1743019 0.6951978 -0.4402117
-H -0.4983059 0.2934046 2.0960342
-H -0.4065385 -1.9043832 0.9569335
-H -2.9607523 1.3109835 -0.9467641
-C -1.2100347 1.2745504 0.4033698
-H -1.0803086 2.3948325 0.3781165
-C -1.9151739 -0.7681775 -0.2752616
-H -1.8894304 -1.0849520 -1.2124234
-H -2.6393390 -1.4663163 0.4881657
-22
--388.074547782     xinge                    runpoint      297     runisomer      105     271.178
-C 1.7697486 -0.9378676 0.6127735
-H 2.0100933 -1.4341961 1.5522899
-H 2.7095471 -1.0830832 0.2021993
-C 0.9526682 0.0284361 -1.4320020
-H 0.4900411 0.1461390 -2.5462065
-C 0.6966246 -1.1775527 -0.4367376
-H 0.8130072 -2.4095323 -0.7189537
-C 1.2552253 1.1432285 -0.7310665
-H 1.0565973 2.1615451 -1.2693915
-C 1.4152021 0.5883226 0.7811080
-H 1.8899661 1.1818684 1.4767548
-C -0.2703047 0.4007037 1.0657611
-C -0.4809049 -0.9347389 0.4248056
-C -2.1752747 0.6864013 -0.4422827
-H -0.4753914 0.2761517 2.1213789
-H -0.3624153 -1.9132192 0.9114641
-H -2.9774286 1.3074712 -0.9488235
-C -1.1940208 1.2759012 0.3933041
-H -1.1221277 2.3221105 0.4113096
-C -1.9270343 -0.7645033 -0.2740038
-H -1.8919453 -1.1438058 -1.2227179
-H -2.6234166 -1.4369768 0.4959887
-22
--388.079343611     xinge                    runpoint      298     runisomer      105     280.966
-C 1.7815963 -0.9388990 0.6094101
-H 2.0057470 -1.4053701 1.5816799
-H 2.7028478 -1.1116338 0.1882274
-C 0.9335663 0.0249471 -1.4391817
-H 0.5228620 0.1324084 -2.4732217
-C 0.7000972 -1.1795551 -0.4403875
-H 0.7848407 -2.4042125 -0.6995414
-C 1.2704796 1.1509307 -0.7255267
-H 1.0450254 2.1547302 -1.2557049
-C 1.4093398 0.5927072 0.7952376
-H 1.8394112 1.1689745 1.4546348
-C -0.2622994 0.4050844 1.0638829
-C -0.4927802 -0.9287439 0.4210145
-C -2.1743479 0.6795019 -0.4413187
-H -0.4512514 0.2642353 2.1540714
-H -0.3306036 -1.9152533 0.8798014
-H -2.9842557 1.2914770 -0.9465502
-C -1.1809714 1.2773175 0.3808102
-H -1.1615889 2.2647990 0.4485407
-C -1.9393888 -0.7625249 -0.2699254
-H -1.8973722 -1.2234797 -1.2573117
-H -2.5991237 -1.3900951 0.4815919
-22
--388.082579836     xinge                    runpoint      299     runisomer      105     291.058
-C 1.7933721 -0.9374887 0.6066744
-H 1.9848799 -1.3815890 1.6116848
-H 2.7211310 -1.1372354 0.1584580
-C 0.9143210 0.0218121 -1.4460900
-H 0.5592942 0.1127920 -2.3919720
-C 0.7051187 -1.1837720 -0.4455172
-H 0.7526304 -2.3665971 -0.6846084
-C 1.2856397 1.1569663 -0.7204080
-H 1.0422059 2.1349316 -1.2259404
-C 1.3999130 0.5954370 0.8050375
-H 1.8141309 1.1856186 1.4680724
-C -0.2523445 0.4082397 1.0638821
-C -0.5065235 -0.9237138 0.4157450
-C -2.1714609 0.6746569 -0.4375670
-H -0.4258731 0.2594964 2.1842674
-H -0.3137905 -1.9107683 0.8640737
-H -2.9809954 1.2636596 -0.9395989
-C -1.1711967 1.2763852 0.3659670
-H -1.1976176 2.2517072 0.4910923
-C -1.9516059 -0.7630678 -0.2652150
-H -1.9069106 -1.3107993 -1.2923966
-H -2.5717901 -1.3303097 0.4499967
-22
--388.090717451     xinge                    runpoint      300     runisomer      105     310.199
-C 1.8053614 -0.9338487 0.6046122
-H 1.9490552 -1.3623955 1.6369639
-H 2.7562826 -1.1581929 0.1190602
-C 0.8965943 0.0192505 -1.4492598
-H 0.5849788 0.0908538 -2.3388708
-C 0.7112260 -1.1895598 -0.4518344
-H 0.7186879 -2.3023377 -0.6766067
-C 1.3003509 1.1602958 -0.7157623
-H 1.0473520 2.1086241 -1.1837765
-C 1.3873284 0.5965626 0.8102804
-H 1.8130863 1.2301910 1.5156364
-C -0.2407064 0.4099704 1.0660618
-C -0.5214942 -0.9197196 0.4090977
-C -2.1665075 0.6717102 -0.4313109
-H -0.3998091 0.2631410 2.2047537
-H -0.3137154 -1.9000700 0.8652048
-H -2.9699870 1.2269179 -0.9291277
-C -1.1646042 1.2728044 0.3490400
-H -1.2313948 2.2866312 0.5400254
-C -1.9626757 -0.7662999 -0.2618749
-H -1.9212436 -1.3941153 -1.3123912
-H -2.5516820 -1.2671244 0.4124269
-22
--388.096210936     xinge                    runpoint      301     runisomer      105     324.293
-C 1.8181069 -0.9283560 0.6029649
-H 1.9010850 -1.3475366 1.6527313
-H 2.7955811 -1.1718029 0.0791988
-C 0.8819601 0.0173256 -1.4450297
-H 0.5859541 0.0700219 -2.3541593
-C 0.7179503 -1.1956637 -0.4589005
-H 0.6853836 -2.2248138 -0.6791473
-C 1.3143933 1.1597742 -0.7113892
-H 1.0583552 2.0861527 -1.1350133
-C 1.3730206 0.5976084 0.8124621
-H 1.8234201 1.2837632 1.5762440
-C -0.2277354 0.4101941 1.0703597
-C -0.5370673 -0.9168090 0.4012953
-C -2.1593595 0.6702101 -0.4228557
-H -0.3740814 0.2755449 2.2116518
-H -0.3309322 -1.8836994 0.8829239
-H -2.9560019 1.1860809 -0.9177368
-C -1.1609851 1.2687625 0.3308672
-H -1.2626833 2.3440909 0.5913232
-C -1.9711110 -0.7715269 -0.2618246
-H -1.9404682 -1.4655328 -1.3103517
-H -2.5551555 -1.2151504 0.3877176
-22
--388.070895635     xinge                    runpoint      117     runisomer      109     264.604
-C 2.7308773 -0.8762211 -0.0069003
-H 2.9730677 -1.7379113 0.5219719
-H 3.9157778 -0.7473052 -0.2027777
-C 1.6194603 0.0664589 -1.7206527
-H 0.9220787 0.3838031 -2.6785727
-C 2.1281739 -1.0903596 -1.4004771
-H 2.2990949 -1.7229958 -2.1899044
-C 1.7851875 1.0274903 -0.6985565
-H 1.9985086 2.1934157 -0.7428907
-C 2.2938997 0.4393884 0.4429038
-H 2.5667357 1.0785835 1.2317934
-C -1.8513033 0.3605848 1.8850942
-C -2.0536495 -0.8917791 1.2973493
-C -2.3009550 0.6831009 -0.3890975
-H -1.4491276 0.2997918 2.8951944
-H -2.0927807 -1.9086369 1.6613430
-H -2.3942369 1.0901224 -1.4273499
-C -2.0272158 1.3041402 0.7840837
-H -2.2057409 2.3936016 0.8901867
-C -2.4229998 -0.7902960 -0.1092989
-H -1.9268622 -1.3834206 -0.7971338
-H -3.4399422 -1.0942814 -0.1622227
-22
--388.058571696     xinge                    runpoint      116     runisomer      109     232.788
-C 2.7155433 -0.8752098 -0.0114837
-H 2.9563668 -1.7620728 0.5197998
-H 3.8369594 -0.7811521 -0.1962600
-C 1.6128159 0.0680311 -1.7078130
-H 0.8526837 0.4172127 -2.6875456
-C 2.1266553 -1.0931422 -1.3802562
-H 2.3080098 -1.7238786 -2.2379941
-C 1.7771597 1.0195225 -0.7029963
-H 2.0115325 2.2341202 -0.7474410
-C 2.2844550 0.4442061 0.4433650
-H 2.5791763 1.1221046 1.2687579
-C -1.8341626 0.3658719 1.8812173
-C -2.0370604 -0.8943400 1.2914900
-C -2.2932045 0.6740797 -0.4014908
-H -1.4499009 0.2921714 2.8782045
-H -2.0682838 -1.9254481 1.6615107
-H -2.4077025 1.1108170 -1.4106542
-C -2.0198679 1.3022971 0.7895637
-H -2.2095701 2.3862273 0.8888313
-C -2.4188695 -0.7862193 -0.1164960
-H -1.9456678 -1.3079558 -0.8086002
-H -3.4396422 -1.1290985 -0.1368012
-22
--388.059022038     xinge                    runpoint      115     runisomer      109     234.079
-C 2.7026066 -0.8755954 -0.0167921
-H 2.9270492 -1.7978303 0.5330590
-H 3.7522423 -0.8070862 -0.1934221
-C 1.6025861 0.0722796 -1.6989017
-H 0.8103332 0.4366977 -2.6728864
-C 2.1257074 -1.0964308 -1.3603010
-H 2.3183870 -1.7377335 -2.2785629
-C 1.7704516 1.0153675 -0.7048175
-H 2.0074128 2.2447819 -0.7561916
-C 2.2748192 0.4505164 0.4430491
-H 2.5927270 1.1537983 1.3036556
-C -1.8173169 0.3676646 1.8758351
-C -2.0201414 -0.8965563 1.2865395
-C -2.2857233 0.6654648 -0.4134070
-H -1.4514926 0.2976033 2.8671670
-H -2.0400733 -1.9366051 1.6693827
-H -2.4225795 1.1312077 -1.3858166
-C -2.0131952 1.3017842 0.7942842
-H -2.2049010 2.3748247 0.8889672
-C -2.4159644 -0.7794267 -0.1220307
-H -1.9388812 -1.2622837 -0.8492115
-H -3.4495920 -1.1639188 -0.1148212
-22
--388.073046725     xinge                    runpoint      114     runisomer      109     270.663
-C 2.6908314 -0.8782397 -0.0215145
-H 2.8831636 -1.8352529 0.5558877
-H 3.6827566 -0.8227080 -0.1968064
-C 1.5888076 0.0784952 -1.6940832
-H 0.7967847 0.4410090 -2.6345895
-C 2.1249003 -1.1005445 -1.3424369
-H 2.3277231 -1.7551776 -2.2984617
-C 1.7651008 1.0155999 -0.7038248
-H 1.9858908 2.2236707 -0.7688179
-C 2.2653705 0.4586507 0.4428259
-H 2.6036794 1.1666405 1.3267907
-C -1.8009285 0.3658761 1.8686772
-C -2.0028199 -0.8986184 1.2825000
-C -2.2785951 0.6578039 -0.4237108
-H -1.4522270 0.3157822 2.8662258
-H -2.0085147 -1.9385130 1.6826745
-H -2.4391394 1.1520331 -1.3588353
-C -2.0072214 1.3021371 0.7976620
-H -2.1921279 2.3626764 0.8909448
-C -2.4145935 -0.7706992 -0.1260335
-H -1.9087010 -1.2453875 -0.9163378
-H -3.4621387 -1.1954677 -0.0969837
-22
--388.096131375     xinge                    runpoint      113     runisomer      109     326.135
-C 2.6784876 -0.8836993 -0.0243212
-H 2.8248511 -1.8652836 0.5823912
-H 3.6529500 -0.8271020 -0.2088369
-C 1.5718113 0.0858263 -1.6931218
-H 0.8115177 0.4300710 -2.5752525
-C 2.1236343 -1.1053017 -1.3279899
-H 2.3345493 -1.7711140 -2.2907828
-C 1.7610265 1.0202852 -0.7000520
-H 1.9476870 2.1736481 -0.7847562
-C 2.2563988 0.4684776 0.4431601
-H 2.6100066 1.1581555 1.3336360
-C -1.7850141 0.3606241 1.8598225
-C -1.9850509 -0.9006306 1.2793317
-C -2.2718594 0.6515757 -0.4314476
-H -1.4519446 0.3459382 2.8754104
-H -1.9741921 -1.9296614 1.6994147
-H -2.4580072 1.1743833 -1.3357415
-C -2.0019054 1.3027854 0.7992688
-H -2.1720693 2.3540829 0.8950831
-C -2.4141168 -0.7617210 -0.1299890
-H -1.8684421 -1.2455401 -0.9903744
-H -3.4701426 -1.2206062 -0.0843110
-22
--388.102382927     xinge                    runpoint      112     runisomer      109     340.755
-C 2.6649556 -0.8920701 -0.0242718
-H 2.7543120 -1.8814268 0.6077512
-H 3.6709602 -0.8214176 -0.2288726
-C 1.5523025 0.0933871 -1.6952247
-H 0.8502772 0.4055796 -2.5016839
-C 2.1212710 -1.1102145 -1.3177995
-H 2.3381596 -1.7836284 -2.2537588
-C 1.7579949 1.0287608 -0.6937744
-H 1.8947335 2.1041198 -0.8034136
-C 2.2481302 0.4795240 0.4441881
-H 2.6111088 1.1293976 1.3238448
-C -1.7694537 0.3522311 1.8497399
-C -1.9668180 -0.9025876 1.2769208
-C -2.2655400 0.6472473 -0.4360691
-H -1.4519000 0.3866679 2.8901828
-H -1.9378074 -1.9109588 1.7182434
-H -2.4796851 1.1985344 -1.3201796
-C -1.9971713 1.3031947 0.7988368
-H -2.1456471 2.3527516 0.9015355
-C -2.4138144 -0.7539495 -0.1351914
-H -1.8303424 -1.2525011 -1.0530245
-H -3.4687871 -1.2370152 -0.0778404
-22
--388.089555213     xinge                    runpoint      111     runisomer      109     316.544
-C 2.6514981 -0.9029933 -0.0210923
-H 2.6751331 -1.8801568 0.6286986
-H 3.7193577 -0.8089347 -0.2515476
-C 1.5317331 0.1001640 -1.6986278
-H 0.9004501 0.3730398 -2.4300156
-C 2.1172583 -1.1146081 -1.3121787
-H 2.3384581 -1.7935392 -2.1901598
-C 1.7555815 1.0392344 -0.6854253
-H 1.8303857 2.0357655 -0.8249558
-C 2.2406960 0.4910442 0.4457100
-H 2.6079546 1.0847302 1.3013678
-C -1.7540793 0.3412433 1.8391155
-C -1.9481383 -0.9043833 1.2750623
-C -2.2597056 0.6453394 -0.4375281
-H -1.4538384 0.4355908 2.9034650
-H -1.9000619 -1.8856428 1.7385875
-H -2.5039514 1.2229543 -1.3120316
-C -1.9929367 1.3030386 0.7962577
-H -2.1135726 2.3599100 0.9101444
-C -2.4131676 -0.7483280 -0.1422212
-H -1.8015931 -1.2603967 -1.0938703
-H -3.4560833 -1.2435132 -0.0783821
-22
--388.102986898     xinge                    runpoint      110     runisomer      109     348.031
-C 2.6397402 -0.9157468 -0.0149967
-H 2.5915789 -1.8611100 0.6438450
-H 3.7735345 -0.7940309 -0.2701406
-C 1.5127718 0.1047911 -1.7001040
-H 0.9351482 0.3442384 -2.3924868
-C 2.1111863 -1.1176143 -1.3107728
-H 2.3361485 -1.8050680 -2.1079301
-C 1.7532946 1.0487527 -0.6754142
-H 1.7579334 2.0014615 -0.8516501
-C 2.2340700 0.5020325 0.4471042
-H 2.6036850 1.0321780 1.2755309
-C -1.7387527 0.3284259 1.8286225
-C -1.9290649 -0.9058672 1.2734678
-C -2.2544988 0.6463900 -0.4361761
-H -1.4590348 0.4893314 2.9084525
-H -1.8615482 -1.8586391 1.7606292
-H -2.5296617 1.2445376 -1.3082327
-C -1.9891184 1.3022884 0.7915844
-H -2.0763154 2.3733657 0.9203208
-C -2.4117367 -0.7453759 -0.1511548
-H -1.7856353 -1.2662618 -1.1084442
-H -3.4329613 -1.2402220 -0.0863740
-22
--388.128099799     xinge                    runpoint      109     runisomer      109     409.063
-C 2.6305462 -0.9293579 -0.0065001
-H 2.5078550 -1.8273646 0.6540731
-H 3.8161683 -0.7808775 -0.2796150
-C 1.4981907 0.1059868 -1.6962765
-H 0.9259258 0.3314246 -2.4237166
-C 2.1027828 -1.1181390 -1.3124667
-H 2.3331232 -1.8269986 -2.0206753
-C 1.7508454 1.0552106 -0.6641880
-H 1.6774187 2.0239652 -0.8860414
-C 2.2280376 0.5112983 0.4473762
-H 2.6038473 0.9826936 1.2609853
-C -1.7234139 0.3147186 1.8187568
-C -1.9096886 -0.9069649 1.2718163
-C -2.2501169 0.6508106 -0.4325546
-H -1.4678158 0.5439263 2.9005667
-H -1.8227075 -1.8351709 1.7848567
-H -2.5551092 1.2599144 -1.3048793
-C -1.9856021 1.3011589 0.7850222
-H -2.0343927 2.3883499 0.9310754
-C -2.4090134 -0.7452588 -0.1618086
-H -1.7836103 -1.2687622 -1.0958827
-H -3.4033878 -1.2287247 -0.1017642
-22
--388.133167859     xinge                    runpoint      108     runisomer      109     423.488
-C 2.6240973 -0.9426651 0.0036315
-H 2.4272329 -1.7854490 0.6628069
-H 3.8380537 -0.7728972 -0.2768976
-C 1.4874429 0.1038959 -1.6878808
-H 0.8824498 0.3312470 -2.5121763
-C 2.0919428 -1.1150954 -1.3157269
-H 2.3319161 -1.8708449 -1.9437018
-C 1.7479009 1.0599272 -0.6527482
-H 1.5889244 2.0866846 -0.9239349
-C 2.2224060 0.5178207 0.4457464
-H 2.6139444 0.9456281 1.2716196
-C -1.7080801 0.3011542 1.8097708
-C -1.8901281 -0.9078218 1.2698314
-C -2.2467735 0.6587390 -0.4272395
-H -1.4795118 0.5954253 2.8782562
-H -1.7839366 -1.8188835 1.8112142
-H -2.5785809 1.2667410 -1.2989836
-C -1.9822231 1.2999721 0.7769197
-H -1.9886983 2.3994833 0.9411871
-C -2.4043765 -0.7477859 -0.1738391
-H -1.7948021 -1.2678042 -1.0581203
-H -3.3743341 -1.2120891 -0.1239150
-22
--388.119588951     xinge                    runpoint      107     runisomer      109     389.746
-C 2.6202672 -0.9544231 0.0144623
-H 2.3512608 -1.7440337 0.6753539
-H 3.8352058 -0.7727568 -0.2602952
-C 1.4780712 0.0994512 -1.6784299
-H 0.8354259 0.3328268 -2.6157175
-C 2.0789046 -1.1082323 -1.3195661
-H 2.3327087 -1.9411573 -1.8838098
-C 1.7437209 1.0657136 -0.6424704
-H 1.4976331 2.1561032 -0.9562070
-C 2.2174329 0.5212944 0.4426103
-H 2.6339944 0.9225342 1.3088665
-C -1.6928336 0.2887467 1.8016596
-C -1.8705118 -0.9088739 1.2673635
-C -2.2446624 0.6699538 -0.4207797
-H -1.4926206 0.6405165 2.8431810
-H -1.7457728 -1.8105424 1.8383024
-H -2.5988138 1.2643887 -1.2893313
-C -1.9787576 1.2990242 0.7677521
-H -1.9405790 2.4025866 0.9494584
-C -2.3972513 -0.7523986 -0.1866743
-H -1.8159854 -1.2650324 -1.0007046
-H -3.3546043 -1.1942526 -0.1516312
-22
--388.099027648     xinge                    runpoint      106     runisomer      109     338.867
-C 2.6187996 -0.9635852 0.0251287
-H 2.2799397 -1.7104871 0.6964087
-H 3.8070290 -0.7824467 -0.2291417
-C 1.4685288 0.0933731 -1.6704444
-H 0.8032392 0.3302740 -2.7049639
-C 2.0643733 -1.0988227 -1.3239397
-H 2.3311310 -2.0270262 -1.8358387
-C 1.7375006 1.0744221 -0.6344461
-H 1.4104860 2.2095058 -0.9758583
-C 2.2138684 0.5220872 0.4395401
-H 2.6573621 0.9081536 1.3598520
-C -1.6778068 0.2783688 1.7941650
-C -1.8509705 -0.9107587 1.2644055
-C -2.2439166 0.6838635 -0.4136998
-H -1.5050427 0.6771120 2.8001014
-H -1.7089852 -1.8082935 1.8633562
-H -2.6152810 1.2540699 -1.2766982
-C -1.9749393 1.2985210 0.7581003
-H -1.8916947 2.3957128 0.9549454
-C -2.3875436 -0.7581905 -0.1993002
-H -1.8397216 -1.2653469 -0.9349945
-H -3.3513875 -1.1783430 -0.1834072
-22
--388.088930416     xinge                    runpoint      105     runisomer      109     312.906
-C 2.6191699 -0.9696527 0.0351756
-H 2.2134874 -1.6870575 0.7266698
-H 3.7564044 -0.8031827 -0.1838618
-C 1.4581565 0.0862603 -1.6651513
-H 0.7924189 0.3217933 -2.7661496
-C 2.0492401 -1.0889616 -1.3289749
-H 2.3213040 -2.1097771 -1.7921831
-C 1.7286976 1.0867210 -0.6292323
-H 1.3330436 2.2364251 -0.9794463
-C 2.2124401 0.5207654 0.4381484
-H 2.6760148 0.8967262 1.4084681
-C -1.6631568 0.2706249 1.7868013
-C -1.8316341 -0.9141057 1.2610476
-C -2.2445890 0.6995489 -0.4065206
-H -1.5143761 0.7047543 2.7563561
-H -1.6744649 -1.8091706 1.8830582
-H -2.6283388 1.2385923 -1.2637235
-C -1.9704760 1.2985601 0.7486288
-H -1.8437546 2.3794998 0.9571436
-C -2.3761640 -0.7639423 -0.2101049
-H -1.8529910 -1.2786567 -0.8795468
-H -3.3657774 -1.1648560 -0.2177407
-22
--388.093488139     xinge                    runpoint      104     runisomer      109     323.457
-C 2.6202541 -0.9727416 0.0446837
-H 2.1539830 -1.6706547 0.7619437
-H 3.6918588 -0.8350712 -0.1263534
-C 1.4466752 0.0787490 -1.6630893
-H 0.8040156 0.3072284 -2.7936673
-C 2.0342837 -1.0805386 -1.3344312
-H 2.2993004 -2.1741548 -1.7492366
-C 1.7170988 1.1024796 -0.6268540
-H 1.2690825 2.2333836 -0.9658733
-C 2.2134847 0.5178781 0.4392828
-H 2.6844301 0.8849397 1.4432836
-C -1.6490369 0.2657879 1.7789566
-C -1.8126323 -0.9193302 1.2574069
-C -2.2466417 0.7158724 -0.3997758
-H -1.5183102 0.7245175 2.7204340
-H -1.6430185 -1.8106227 1.8945546
-H -2.6391402 1.2217295 -1.2543385
-C -1.9650820 1.2991295 0.7400476
-H -1.7982078 2.3571094 0.9561183
-C -2.3647354 -0.7684430 -0.2174620
-H -1.8419501 -1.3165596 -0.8531618
-H -3.3916603 -1.1518002 -0.2531903
-22
--388.106385909     xinge                    runpoint      103     runisomer      109     357.047
-C 2.6200453 -0.9733166 0.0540878
-H 2.1047598 -1.6562148 0.7958037
-H 3.6312957 -0.8767966 -0.0602493
-C 1.4339679 0.0715124 -1.6644474
-H 0.8366933 0.2870389 -2.7858071
-C 2.0201065 -1.0748878 -1.3397612
-H 2.2636449 -2.2113772 -1.7069808
-C 1.7027949 1.1210037 -0.6268944
-H 1.2208089 2.2010258 -0.9354989
-C 2.2169120 0.5139738 0.4429392
-H 2.6801056 0.8716934 1.4586441
-C -1.6355578 0.2638492 1.7701065
-C -1.7941003 -0.9265166 1.2535788
-C -2.2499953 0.7316675 -0.3940284
-H -1.5150828 0.7379890 2.6993121
-H -1.6151868 -1.8114007 1.8961631
-H -2.6491316 1.2071716 -1.2524917
-C -1.9585053 1.3001269 0.7330457
-H -1.7559707 2.3337256 0.9525239
-C -2.3541605 -0.7715058 -0.2211671
-H -1.8054064 -1.3792664 -0.8581636
-H -3.4193623 -1.1366717 -0.2882426
-22
--388.121608648     xinge                    runpoint      102     runisomer      109     391.622
-C 2.6158337 -0.9718419 0.0638240
-H 2.0684725 -1.6397712 0.8227324
-H 3.6014634 -0.9264824 0.0103368
-C 1.4200858 0.0651590 -1.6691195
-H 0.8873646 0.2621576 -2.7439059
-C 2.0071496 -1.0727865 -1.3442971
-H 2.2145999 -2.2179846 -1.6672232
-C 1.6861708 1.1410755 -0.6286092
-H 1.1884237 2.1442306 -0.8900882
-C 2.2223083 0.5096004 0.4484539
-H 2.6629892 0.8573816 1.4537304
-C -1.6227580 0.2646508 1.7600552
-C -1.7761757 -0.9354068 1.2495925
-C -2.2545907 0.7459478 -0.3898930
-H -1.5038296 0.7456496 2.6955331
-H -1.5911231 -1.8118490 1.8876962
-H -2.6592072 1.1973508 -1.2603432
-C -1.9505550 1.3014044 0.7282045
-H -1.7173526 2.3153688 0.9474386
-C -2.3441126 -0.7742057 -0.2224807
-H -1.7566710 -1.4517068 -0.8799889
-H -3.4398578 -1.1180249 -0.3213152
-22
--388.113720676     xinge                    runpoint      101     runisomer      109     370.508
-C 2.6058944 -0.9684721 0.0739635
-H 2.0457470 -1.6195397 0.8396389
-H 3.6193933 -0.9841076 0.0838247
-C 1.4053892 0.0600940 -1.6764933
-H 0.9501338 0.2344589 -2.6747425
-C 1.9956762 -1.0744441 -1.3473743
-H 2.1536340 -2.1949748 -1.6326586
-C 1.6679990 1.1608022 -0.6310341
-H 1.1682058 2.0750301 -0.8334175
-C 2.2290356 0.5052340 0.4547000
-H 2.6351593 0.8436635 1.4322938
-C -1.6105950 0.2679743 1.7490296
-C -1.7590003 -0.9454384 1.2453784
-C -2.2604241 0.7580256 -0.3880168
-H -1.4846453 0.7461001 2.7061885
-H -1.5705308 -1.8138303 1.8705038
-H -2.6690539 1.1928507 -1.2769730
-C -1.9411173 1.3028658 0.7259111
-H -1.6823468 2.3069464 0.9419455
-C -2.3339830 -0.7777156 -0.2227218
-H -1.7100995 -1.5169174 -0.9036664
-H -3.4468555 -1.0958609 -0.3508934
-22
--388.088527361     xinge                    runpoint      100     runisomer      109     314.729
-C 2.5914047 -0.9631721 0.0842995
-H 2.0348663 -1.5958451 0.8461328
-H 3.6703739 -1.0503076 0.1600401
-C 1.3908176 0.0563435 -1.6848362
-H 1.0135229 0.2079523 -2.5976039
-C 1.9856956 -1.0793635 -1.3483874
-H 2.0832762 -2.1487303 -1.6067012
-C 1.6496624 1.1773521 -0.6330906
-H 1.1490771 2.0169470 -0.7716138
-C 2.2362924 0.5011916 0.4601892
-H 2.6008258 0.8336343 1.4032593
-C -1.5989575 0.2734971 1.7375605
-C -1.7427140 -0.9558236 1.2407690
-C -2.2674928 0.7675382 -0.3889378
-H -1.4583630 0.7369451 2.7246865
-H -1.5526975 -1.8202842 1.8471806
-H -2.6772957 1.1927714 -1.2987120
-C -1.9301489 1.3045744 0.7262784
-H -1.6511900 2.3103031 0.9366585
-C -2.3233833 -0.7826465 -0.2226869
-H -1.6744965 -1.5639123 -0.9205686
-H -3.4373759 -1.0714199 -0.3756830
-22
--388.095791386     xinge                    runpoint      99     runisomer      109     329.137
-C 2.5750397 -0.9561187 0.0946944
-H 2.0321806 -1.5707546 0.8443203
-H 3.7246187 -1.1222631 0.2361314
-C 1.3780863 0.0534439 -1.6905238
-H 1.0582190 0.1900220 -2.5535040
-C 1.9769750 -1.0861362 -1.3467788
-H 2.0068568 -2.0936991 -1.5937660
-C 1.6330462 1.1874369 -0.6339070
-H 1.1132635 2.0005826 -0.7104097
-C 2.2431935 0.4975741 0.4632049
-H 2.5658220 0.8318126 1.3804210
-C -1.5876847 0.2807177 1.7262695
-C -1.7274518 -0.9656891 1.2355616
-C -2.2757042 0.7743937 -0.3928843
-H -1.4262424 0.7163372 2.7436059
-H -1.5366934 -1.8342148 1.8207887
-H -2.6822681 1.1956103 -1.3208067
-C -1.9176860 1.3067629 0.7290900
-H -1.6247377 2.3235851 0.9315604
-C -2.3120609 -0.7891041 -0.2227736
-H -1.6539544 -1.5872290 -0.9269598
-H -3.4118569 -1.0468674 -0.3947463
-22
--388.116167436     xinge                    runpoint      98     runisomer      109     377.562
-C 2.5589357 -0.9476762 0.1049964
-H 2.0326941 -1.5477206 0.8384536
-H 3.7607778 -1.1947256 0.3075874
-C 1.3687197 0.0508420 -1.6897437
-H 1.0676309 0.1876108 -2.5854855
-C 1.9692203 -1.0924982 -1.3419982
-H 1.9271718 -2.0531395 -1.5993527
-C 1.6190884 1.1897842 -0.6332641
-H 1.0532173 2.0353657 -0.6501055
-C 2.2490134 0.4943664 0.4622934
-H 2.5352756 0.8425787 1.3773845
-C -1.5765799 0.2889415 1.7157202
-C -1.7133195 -0.9742574 1.2296067
-C -2.2847991 0.7787023 -0.3996444
-H -1.3896797 0.6839164 2.7567978
-H -1.5217282 -1.8571348 1.7936970
-H -2.6827890 1.2000135 -1.3391764
-C -1.9038703 1.3097410 0.7337882
-H -1.6042935 2.3423924 0.9262751
-C -2.2997359 -0.7968658 -0.2231521
-H -1.6496188 -1.5849896 -0.9219334
-H -3.3742791 -1.0250200 -0.4076493
-22
--388.115932103     xinge                    runpoint      97     runisomer      109     378.226
-C 2.5443723 -0.9382561 0.1149219
-H 2.0307896 -1.5308337 0.8340395
-H 3.7688945 -1.2625467 0.3704138
-C 1.3621692 0.0488362 -1.6837557
-H 1.0489641 0.1976335 -2.6770356
-C 1.9623439 -1.0965023 -1.3336490
-H 1.8446419 -2.0473590 -1.6276617
-C 1.6068062 1.1862699 -0.6312561
-H 0.9832961 2.0963804 -0.5890617
-C 2.2534602 0.4917723 0.4571034
-H 2.5103512 0.8665777 1.3976011
-C -1.5654310 0.2973393 1.7063399
-C -1.7003700 -0.9810221 1.2228787
-C -2.2943463 0.7806898 -0.4085782
-H -1.3499873 0.6409599 2.7603974
-H -1.5074901 -1.8877244 1.7666816
-H -2.6785582 1.2051588 -1.3514774
-C -1.8889741 1.3137561 0.7395310
-H -1.5910715 2.3617519 0.9204957
-C -2.2860324 -0.8054791 -0.2238192
-H -1.6604189 -1.5580206 -0.9066203
-H -3.3321500 -1.0090442 -0.4145941
-22
--388.097488637     xinge                    runpoint      96     runisomer      109     332.783
-C 2.5320233 -0.9283622 0.1241890
-H 2.0215669 -1.5231698 0.8357720
-H 3.7459695 -1.3214928 0.4216415
-C 1.3569656 0.0481803 -1.6766322
-H 1.0193977 0.2118738 -2.7786224
-C 1.9562818 -1.0983165 -1.3219969
-H 1.7597401 -2.0727543 -1.6759236
-C 1.5948276 1.1793268 -0.6277995
-H 0.9217890 2.1544564 -0.5289323
-C 2.2566400 0.4904160 0.4486174
-H 2.4883573 0.8990712 1.4309794
-C -1.5540361 0.3050326 1.6983810
-C -1.6885920 -0.9858015 1.2154704
-C -2.3037870 0.7806264 -0.4187342
-H -1.3081983 0.5901065 2.7531731
-H -1.4941837 -1.9218091 1.7390221
-H -2.6701927 1.2108673 -1.3574730
-C -1.8733913 1.3189051 0.7453283
-H -1.5857259 2.3777170 0.9142360
-C -2.2706042 -0.8142467 -0.2245573
-H -1.6825899 -1.5103755 -0.8847310
-H -3.2953881 -1.0019504 -0.4163425
-22
--388.078048520     xinge                    runpoint      95     runisomer      109     285.361
-C 2.5220938 -0.9187072 0.1327567
-H 2.0024408 -1.5247507 0.8450328
-H 3.6926658 -1.3682353 0.4591288
-C 1.3521909 0.0493298 -1.6709121
-H 0.9895507 0.2249174 -2.8585590
-C 1.9505932 -1.0997285 -1.3080534
-H 1.6771836 -2.1067308 -1.7338451
-C 1.5823557 1.1705211 -0.6227561
-H 0.8795150 2.1923601 -0.4730092
-C 2.2587408 0.4910996 0.4383650
-H 2.4661687 0.9329433 1.4624166
-C -1.5422340 0.3111924 1.6918816
-C -1.6779247 -0.9886539 1.2075099
-C -2.3125165 0.7787583 -0.4290037
-H -1.2648974 0.5349178 2.7365826
-H -1.4822605 -1.9537943 1.7094511
-H -2.6590300 1.2175561 -1.3588647
-C -1.8575909 1.3250995 0.7501979
-H -1.5881409 2.3882050 0.9078611
-C -2.2535510 -0.8221343 -0.2248113
-H -1.7081500 -1.4510916 -0.8644067
-H -3.2728776 -1.0058455 -0.4136882
-22
--388.077774580     xinge                    runpoint      94     runisomer      109     284.675
-C 2.5143716 -0.9102106 0.1409005
-H 1.9736339 -1.5319311 0.8592190
-H 3.6121344 -1.4003318 0.4814680
-C 1.3474477 0.0523634 -1.6675719
-H 0.9643498 0.2342480 -2.9032396
-C 1.9446055 -1.1022248 -1.2930142
-H 1.6037856 -2.1294111 -1.7900359
-C 1.5690620 1.1607191 -0.6160772
-H 0.8609579 2.2023969 -0.4243351
-C 2.2598641 0.4944671 0.4276796
-H 2.4422404 0.9622010 1.4800896
-C -1.5299323 0.3151157 1.6866568
-C -1.6682742 -0.9897375 1.1990824
-C -2.3199660 0.7752874 -0.4382822
-H -1.2200910 0.4793348 2.7144672
-H -1.4720845 -1.9784977 1.6771449
-H -2.6467394 1.2259978 -1.3585866
-C -1.8420602 1.3320551 0.7533010
-H -1.5974525 2.3932657 0.9019997
-C -2.2359090 -0.8277158 -0.2235767
-H -1.7237890 -1.3953304 -0.8601401
-H -3.2677093 -1.0212682 -0.4067087
-22
--388.096502436     xinge                    runpoint      93     runisomer      109     329.471
-C 2.5082611 -0.9037672 0.1490157
-H 1.9370389 -1.5390172 0.8736469
-H 3.5105816 -1.4167376 0.4883370
-C 1.3426214 0.0570849 -1.6668124
-H 0.9460497 0.2388697 -2.9078406
-C 1.9376941 -1.1063623 -1.2778857
-H 1.5451213 -2.1307254 -1.8360262
-C 1.5548494 1.1504200 -0.6078411
-H 0.8670090 2.1822240 -0.3852920
-C 2.2600406 0.5008372 0.4174860
-H 2.4165374 0.9832082 1.4776568
-C -1.5171109 0.3163129 1.6823529
-C -1.6595206 -0.9892106 1.1901868
-C -2.3256858 0.7703973 -0.4456171
-H -1.1732596 0.4270492 2.6920177
-H -1.4637319 -1.9924582 1.6422242
-H -2.6348073 1.2368072 -1.3595496
-C -1.8272461 1.3393080 0.7540193
-H -1.6122200 2.3949268 0.8974152
-C -2.2193880 -0.8296884 -0.2197930
-H -1.7157709 -1.3584334 -0.8881553
-H -3.2754001 -1.0471386 -0.3947174
-22
--388.111730647     xinge                    runpoint      92     runisomer      109     367.222
-C 2.5026851 -0.8998633 0.1573061
-H 1.8947473 -1.5405522 0.8840085
-H 3.3996888 -1.4194840 0.4816056
-C 1.3377443 0.0631328 -1.6684549
-H 0.9356421 0.2385574 -2.8716408
-C 1.9293582 -1.1120072 -1.2634315
-H 1.5047466 -2.1078403 -1.8664989
-C 1.5397535 1.1398861 -0.5982558
-H 0.8960937 2.1331717 -0.3575781
-C 2.2593002 0.5101557 0.4083291
-H 2.3899675 0.9946536 1.4537148
-C -1.5037903 0.3145547 1.6785954
-C -1.6515332 -0.9871694 1.1807645
-C -2.3293929 0.7643197 -0.4503441
-H -1.1237856 0.3809704 2.6738878
-H -1.4569209 -1.9945580 1.6058157
-H -2.6240808 1.2497699 -1.3632082
-C -1.8135149 1.3462651 0.7519834
-H -1.6307201 2.3965271 0.8948505
-C -2.2050156 -0.8280224 -0.2136661
-H -1.6829425 -1.3418752 -0.9500409
-H -3.2870618 -1.0813068 -0.3770475
-22
--388.111499261     xinge                    runpoint      91     runisomer      109     366.375
-C 2.4958036 -0.8981741 0.1655134
-H 1.8484315 -1.5326403 0.8875956
-H 3.3003785 -1.4169951 0.4672525
-C 1.3329586 0.0700490 -1.6720128
-H 0.9330203 0.2336844 -2.7973418
-C 1.9192332 -1.1186140 -1.2502022
-H 1.4844471 -2.0624012 -1.8786604
-C 1.5239972 1.1290504 -0.5876910
-H 0.9435340 2.0612613 -0.3418187
-C 2.2577136 0.5219785 0.4003968
-H 2.3640183 0.9975035 1.4114663
-C -1.4899592 0.3098773 1.6751596
-C -1.6441696 -0.9836188 1.1707365
-C -2.3309713 0.7573823 -0.4521554
-H -1.0717213 0.3430432 2.6621673
-H -1.4509983 -1.9862075 1.5699078
-H -2.6146339 1.2634429 -1.3687889
-C -1.8011233 1.3523161 0.7470635
-H -1.6513453 2.4013960 0.8948484
-C -2.1926706 -0.8238946 -0.2070100
-H -1.6380832 -1.3336064 -1.0280797
-H -3.2936999 -1.1211615 -0.3537537
-22
--388.097095466     xinge                    runpoint      90     runisomer      109     329.915
-C 2.4850644 -0.8974292 0.1728852
-H 1.7995637 -1.5131940 0.8833346
-H 3.2419217 -1.4257762 0.4557177
-C 1.3285763 0.0773051 -1.6764651
-H 0.9358964 0.2255751 -2.6939017
-C 1.9071225 -1.1253383 -1.2385216
-H 1.4842061 -1.9997379 -1.8722232
-C 1.5081924 1.1171747 -0.5767764
-H 0.9992295 1.9811805 -0.3363289
-C 2.2554174 0.5354679 0.3934661
-H 2.3405800 0.9953305 1.3593431
-C -1.4755282 0.3025348 1.6720496
-C -1.6372827 -0.9784870 1.1600433
-C -2.3304301 0.7499867 -0.4510656
-H -1.0183467 0.3144006 2.6556613
-H -1.4449665 -1.9711408 1.5370800
-H -2.6060219 1.2753917 -1.3737510
-C -1.7902048 1.3569865 0.7393465
-H -1.6729261 2.4111698 0.8975285
-C -2.1819892 -0.8184516 -0.2018172
-H -1.5947357 -1.3222935 -1.1017784
-H -3.2886017 -1.1640590 -0.3257549
-22
--388.085556627     xinge                    runpoint      89     runisomer      109     306.126
-C 2.4688632 -0.8965006 0.1788476
-H 1.7497736 -1.4817548 0.8714309
-H 3.2420080 -1.4585104 0.4544223
-C 1.3253050 0.0842618 -1.6796754
-H 0.9366330 0.2174952 -2.5837290
-C 1.8930869 -1.1309863 -1.2283871
-H 1.5014448 -1.9299598 -1.8506479
-C 1.4935417 1.1024180 -0.5665484
-H 1.0453372 1.9214957 -0.3352867
-C 2.2526011 0.5494441 0.3868583
-H 2.3217669 0.9945934 1.3115300
-C -1.4603387 0.2929580 1.6694202
-C -1.6307116 -0.9716817 1.1486604
-C -2.3278610 0.7425555 -0.4473074
-H -0.9660156 0.2955649 2.6509880
-H -1.4376442 -1.9545660 1.5100447
-H -2.5977123 1.2829455 -1.3750581
-C -1.7807870 1.3600450 0.7291052
-H -1.6947637 2.4247106 0.9024361
-C -2.1728066 -0.8123574 -0.1994149
-H -1.5610296 -1.3024233 -1.1576710
-H -3.2680866 -1.2076021 -0.2946669
-22
--388.105962673     xinge                    runpoint      88     runisomer      109     353.413
-C 2.4483956 -0.8959550 0.1837329
-H 1.7007777 -1.4394324 0.8532267
-H 3.2852143 -1.5065224 0.4594633
-C 1.3245910 0.0901007 -1.6779076
-H 0.9178346 0.2155827 -2.5090646
-C 1.8775656 -1.1338803 -1.2192457
-H 1.5297439 -1.8701425 -1.8236666
-C 1.4812860 1.0825913 -0.5582623
-H 1.0628799 1.9160036 -0.3308357
-C 2.2495357 0.5625880 0.3797308
-H 2.3094593 1.0031373 1.2846979
-C -1.4442219 0.2817220 1.6674383
-C -1.6242685 -0.9632309 1.1366367
-C -2.3234124 0.7354636 -0.4412099
-H -0.9174227 0.2865114 2.6444501
-H -1.4280006 -1.9414121 1.4909316
-H -2.5894265 1.2840017 -1.3704205
-C -1.7728172 1.3614990 0.7167719
-H -1.7163914 2.4384943 0.9085343
-C -2.1650546 -0.8059346 -0.2004977
-H -1.5406215 -1.2725342 -1.1889119
-H -3.2315864 -1.2498724 -0.2625732
-22
--388.127303774     xinge                    runpoint      87     runisomer      109     405.725
-C 2.4261002 -0.8970624 0.1881246
-H 1.6538076 -1.3889956 0.8313624
-H 3.3420980 -1.5514317 0.4632255
-C 1.3278150 0.0941173 -1.6681936
-H 0.8613288 0.2250702 -2.5052950
-C 1.8613658 -1.1320067 -1.2099265
-H 1.5594843 -1.8433578 -1.8077960
-C 1.4710151 1.0583460 -0.5524695
-H 1.0516220 1.9665669 -0.3235185
-C 2.2466622 0.5738773 0.3719754
-H 2.3045588 1.0253341 1.2878604
-C -1.4270558 0.2695281 1.6661832
-C -1.6177181 -0.9534482 1.1241273
-C -2.3172825 0.7289875 -0.4331347
-H -0.8748187 0.2866779 2.6334666
-H -1.4156019 -1.9341670 1.4805126
-H -2.5813186 1.2775671 -1.3590554
-C -1.7661894 1.3614861 0.7029161
-H -1.7373038 2.4481644 0.9144016
-C -2.1585882 -0.7993278 -0.2053182
-H -1.5344842 -1.2332905 -1.1929634
-H -3.1816121 -1.2896914 -0.2318082
-22
--388.122035600     xinge                    runpoint      86     runisomer      109     394.079
-C 2.4038986 -0.9004434 0.1922547
-H 1.6088281 -1.3346737 0.8098393
-H 3.3908342 -1.5810032 0.4616405
-C 1.3338607 0.0963689 -1.6527371
-H 0.7766303 0.2425396 -2.5501227
-C 1.8450938 -1.1242528 -1.1995253
-H 1.5848974 -1.8649027 -1.8154404
-C 1.4609078 1.0334198 -0.5489147
-H 1.0277415 2.0399678 -0.3220505
-C 2.2445960 0.5829808 0.3648652
-H 2.3066138 1.0580272 1.3143830
-C -1.4088088 0.2571693 1.6656005
-C -1.6107714 -0.9430005 1.1113845
-C -2.3097333 0.7232754 -0.4234441
-H -0.8394730 0.2950335 2.6172606
-H -1.4008505 -1.9317938 1.4778579
-H -2.5740163 1.2639969 -1.3419664
-C -1.7607505 1.3601639 0.6882121
-H -1.7568582 2.4501839 0.9185345
-C -2.1531086 -0.7925465 -0.2137764
-H -1.5416512 -1.1866915 -1.1705358
-H -3.1236502 -1.3269386 -0.2047037
-22
--388.097873732     xinge                    runpoint      85     runisomer      109     334.018
-C 2.3830592 -0.9060150 0.1960887
-H 1.5643716 -1.2812789 0.7933792
-H 3.4191205 -1.5902104 0.4538110
-C 1.3401674 0.0972829 -1.6357681
-H 0.6890208 0.2610316 -2.6005746
-C 1.8286172 -1.1119042 -1.1887432
-H 1.6100604 -1.9246767 -1.8393307
-C 1.4494900 1.0113291 -0.5472765
-H 1.0043895 2.1055560 -0.3326186
-C 2.2439500 0.5901140 0.3603531
-H 2.3142662 1.0934195 1.3484208
-C -1.3895589 0.2454698 1.6654928
-C -1.6031175 -0.9327945 1.0987097
-C -2.3010909 0.7183294 -0.4125038
-H -0.8113987 0.3102271 2.5970170
-H -1.3848127 -1.9306875 1.4807093
-H -2.5685790 1.2449632 -1.3218544
-C -1.7562968 1.3576513 0.6734136
-H -1.7743180 2.4428865 0.9196410
-C -2.1482485 -0.7854486 -0.2253738
-H -1.5587590 -1.1361791 -1.1262964
-H -3.0654559 -1.3627047 -0.1832685
-22
--388.074851481     xinge                    runpoint      84     runisomer      109     277.202
-C 2.3643758 -0.9133562 0.1995599
-H 1.5188289 -1.2328706 0.7859077
-H 3.4206366 -1.5782183 0.4403433
-C 1.3447844 0.0971776 -1.6201265
-H 0.6158886 0.2762163 -2.6322498
-C 1.8116773 -1.0977361 -1.1791277
-H 1.6411329 -1.9975128 -1.8614124
-C 1.4361014 0.9942612 -0.5472165
-H 0.9877725 2.1467962 -0.3569734
-C 2.2451010 0.5956499 0.3599530
-H 2.3259559 1.1242611 1.3757089
-C -1.3694952 0.2352082 1.6655230
-C -1.5944777 -0.9237458 1.0863893
-C -2.2917595 0.7140229 -0.4007279
-H -0.7893316 0.3307973 2.5756722
-H -1.3687693 -1.9267933 1.4862865
-H -2.5663579 1.2230964 -1.3025566
-C -1.7525565 1.3540115 0.6593293
-H -1.7889757 2.4269140 0.9168879
-C -2.1438713 -0.7777157 -0.2390182
-H -1.5783321 -1.0873790 -1.0713664
-H -3.0150837 -1.3987315 -0.1689409
-22
--388.074019596     xinge                    runpoint      83     runisomer      109     274.95
-C 2.3481669 -0.9219600 0.2027141
-H 1.4725782 -1.1917973 0.7889692
-H 3.3928972 -1.5466244 0.4225606
-C 1.3465056 0.0963247 -1.6074360
-H 0.5656533 0.2861088 -2.6359936
-C 1.7944205 -1.0843390 -1.1717066
-H 1.6798833 -2.0622309 -1.8685652
-C 1.4207431 0.9833862 -0.5481849
-H 0.9800528 2.1566046 -0.3944603
-C 2.2480427 0.5999374 0.3642658
-H 2.3403458 1.1459637 1.3877431
-C -1.3488920 0.2270321 1.6652551
-C -1.5846405 -0.9165789 1.0746481
-C -2.2822181 0.7101494 -0.3886575
-H -0.7710631 0.3553835 2.5572308
-H -1.3537775 -1.9173690 1.4920426
-H -2.5686807 1.2012581 -1.2878839
-C -1.7491912 1.3492692 0.6467849
-H -1.8002721 2.4052139 0.9100817
-C -2.1404989 -0.7689177 -0.2527978
-H -1.5867115 -1.0486985 -1.0258951
-H -2.9779336 -1.4358793 -0.1626853
-22
--388.094112205     xinge                    runpoint      82     runisomer      109     321.969
-C 2.3341834 -0.9312570 0.2057080
-H 1.4289333 -1.1588142 0.8013177
-H 3.3373016 -1.4993118 0.4024434
-C 1.3445594 0.0950551 -1.5986624
-H 0.5419172 0.2898488 -2.6097636
-C 1.7773009 -1.0736332 -1.1667542
-H 1.7246634 -2.1062499 -1.8552059
-C 1.4039014 0.9791711 -0.5494257
-H 0.9813671 2.1332126 -0.4433027
-C 2.2523719 0.6032491 0.3730210
-H 2.3564927 1.1565850 1.3815326
-C -1.3280457 0.2214089 1.6642443
-C -1.5734863 -0.9117160 1.0636572
-C -2.2730247 0.7064925 -0.3770577
-H -0.7542460 0.3828039 2.5454637
-H -1.3404354 -1.9018416 1.4961357
-H -2.5763910 1.1816302 -1.2800631
-C -1.7458013 1.3434313 0.6365897
-H -1.8078681 2.3825911 0.8997126
-C -2.1392128 -0.7588305 -0.2644783
-H -1.5673761 -1.0288071 -1.0130817
-H -2.9549538 -1.4726484 -0.1653942
-22
--388.105615518     xinge                    runpoint      81     runisomer      109     349.365
-C 2.3214873 -0.9404402 0.2086693
-H 1.3929304 -1.1339271 0.8199721
-H 3.2617176 -1.4437352 0.3830660
-C 1.3384546 0.0937594 -1.5942917
-H 0.5457140 0.2871281 -2.5550060
-C 1.7608689 -1.0669321 -1.1640449
-H 1.7724576 -2.1233946 -1.8206555
-C 1.3863997 0.9814446 -0.5501619
-H 0.9903229 2.0793181 -0.5009612
-C 2.2573781 0.6057406 0.3852674
-H 2.3739642 1.1566051 1.3589054
-C -1.3071853 0.2186205 1.6621607
-C -1.5609846 -0.9092413 1.0535522
-C -2.2647989 0.7029076 -0.3669361
-H -0.7374740 0.4118834 2.5422901
-H -1.3287930 -1.8819744 1.4976820
-H -2.5894523 1.1651425 -1.2786712
-C -1.7419575 1.3365455 0.6294895
-H -1.8116370 2.3645740 0.8867604
-C -2.1403252 -0.7480450 -0.2732967
-H -1.5161204 -1.0291501 -1.0380744
-H -2.9435606 -1.5053039 -0.1780108
-22
--388.095016386     xinge                    runpoint      80     runisomer      109     323.989
-C 2.3081835 -0.9482154 0.2115154
-H 1.3692468 -1.1170553 0.8416726
-H 3.1856376 -1.3931729 0.3693752
-C 1.3280364 0.0927863 -1.5942434
-H 0.5754536 0.2782314 -2.4765371
-C 1.7456457 -1.0649734 -1.1630851
-H 1.8199246 -2.1119854 -1.7672479
-C 1.3693320 0.9891884 -0.5498029
-H 1.0032327 2.0046588 -0.5641874
-C 2.2621758 0.6073899 0.3995393
-H 2.3930391 1.1491555 1.3265799
-C -1.2864140 0.2187923 1.6588746
-C -1.5471921 -0.9089207 1.0444255
-C -2.2581608 0.6993544 -0.3594135
-H -0.7209493 0.4411625 2.5468160
-H -1.3183858 -1.8615829 1.4968447
-H -2.6069085 1.1516429 -1.2809172
-C -1.7372589 1.3287853 0.6261117
-H -1.8115596 2.3555518 0.8722351
-C -2.1426682 -0.7379792 -0.2804652
-H -1.4475946 -1.0421379 -1.0825037
-H -2.9398237 -1.5293077 -0.2012008
-22
--388.078229364     xinge                    runpoint      79     runisomer      109     283.04
-C 2.2914447 -0.9528297 0.2139129
-H 1.3606748 -1.1082396 0.8638873
-H 3.1413074 -1.3661613 0.3680576
-C 1.3137530 0.0922525 -1.5975533
-H 0.6240614 0.2648046 -2.3857497
-C 1.7320366 -1.0678073 -1.1632217
-H 1.8639273 -2.0748600 -1.6999736
-C 1.3540895 1.0000911 -0.5480153
-H 1.0122833 1.9316392 -0.6298122
-C 2.2658232 0.6079582 0.4140005
-H 2.4149779 1.1402919 1.2961980
-C -1.2657384 0.2219057 1.6544270
-C -1.5322257 -0.9102809 1.0363044
-C -2.2536280 0.6958969 -0.3554744
-H -0.7061887 0.4688251 2.5558021
-H -1.3083758 -1.8457266 1.4946788
-H -2.6272517 1.1405794 -1.2830636
-C -1.7314059 1.3205016 0.6268808
-H -1.8075792 2.3568833 0.8567153
-C -2.1447591 -0.7300777 -0.2873973
-H -1.3800916 -1.0588429 -1.1257120
-H -2.9400364 -1.5407584 -0.2350184
-22
--388.079175096     xinge                    runpoint      78     runisomer      109     287.509
-C 2.2695635 -0.9531515 0.2156540
-H 1.3672686 -1.1076260 0.8853490
-H 3.1502321 -1.3739345 0.3832005
-C 1.2972589 0.0917864 -1.6018061
-H 0.6721638 0.2517117 -2.3078864
-C 1.7202216 -1.0745733 -1.1636498
-H 1.9023653 -2.0216802 -1.6273388
-C 1.3422887 1.0106075 -0.5445241
-H 1.0052947 1.8958466 -0.6974262
-C 2.2674274 0.6071018 0.4267758
-H 2.4419109 1.1376331 1.2814695
-C -1.2451375 0.2278014 1.6489274
-C -1.5162371 -0.9127483 1.0291645
-C -2.2515052 0.6927040 -0.3556943
-H -0.6950549 0.4929720 2.5651412
-H -1.2978704 -1.8391528 1.4925529
-H -2.6489385 1.1316259 -1.2819717
-C -1.7242785 1.3121907 0.6319084
-H -1.7995152 2.3662736 0.8402717
-C -2.1455724 -0.7253314 -0.2948288
-H -1.3256630 -1.0733378 -1.1555624
-H -2.9415104 -1.5373548 -0.2787722
-22
--388.103425371     xinge                    runpoint      77     runisomer      109     344.609
-C 2.2444194 -0.9498004 0.2171222
-H 1.3860865 -1.1154530 0.9063807
-H 3.1943468 -1.4073617 0.4109128
-C 1.2816918 0.0904107 -1.6030116
-H 0.6847129 0.2482246 -2.2849630
-C 1.7099977 -1.0832893 -1.1633495
-H 1.9360035 -1.9725460 -1.5623714
-C 1.3348899 1.0183914 -0.5390801
-H 0.9751868 1.9190449 -0.7692242
-C 2.2663333 0.6047382 0.4366625
-H 2.4754778 1.1457053 1.2902661
-C -1.2246352 0.2361617 1.6424597
-C -1.4993718 -0.9158411 1.0230098
-C -2.2518127 0.6900237 -0.3600812
-H -0.6888299 0.5120514 2.5713326
-H -1.2863480 -1.8443026 1.4912345
-H -2.6708352 1.1250078 -1.2760683
-C -1.7159762 1.3043441 0.6408900
-H -1.7871254 2.3789561 0.8228739
-C -2.1444890 -0.7242110 -0.3029869
-H -1.2903795 -1.0824491 -1.1668488
-H -2.9429403 -1.5189140 -0.3310748
-22
--388.115574497     xinge                    runpoint      76     runisomer      109     376.613
-C 2.2192988 -0.9440851 0.2189399
-H 1.4119186 -1.1320924 0.9288361
-H 3.2409723 -1.4495662 0.4434215
-C 1.2688100 0.0874087 -1.5989549
-H 0.6441060 0.2596979 -2.3382906
-C 1.7007309 -1.0912891 -1.1612076
-H 1.9699554 -1.9553777 -1.5200981
-C 1.3312583 1.0247521 -0.5321257
-H 0.9309592 1.9811302 -0.8408858
-C 2.2623421 0.6013621 0.4437134
-H 2.5146925 1.1616149 1.3180718
-C -1.2043191 0.2465209 1.6350404
-C -1.4817553 -0.9193119 1.0179178
-C -2.2542755 0.6881302 -0.3680580
-H -0.6877287 0.5251705 2.5723909
-H -1.2739081 -1.8600467 1.4902246
-H -2.6924969 1.1215564 -1.2656755
-C -1.7068003 1.2973058 0.6530892
-H -1.7702390 2.3897084 0.8048740
-C -2.1411013 -0.7267170 -0.3118611
-H -1.2765467 -1.0847124 -1.1582604
-H -2.9445726 -1.4875380 -0.3900165
-22
--388.107487990     xinge                    runpoint      75     runisomer      109     358.168
-C 2.1965316 -0.9369593 0.2215468
-H 1.4389362 -1.1579184 0.9552873
-H 3.2692519 -1.4884687 0.4744420
-C 1.2563989 0.0832608 -1.5922481
-H 0.5798523 0.2787921 -2.4334682
-C 1.6918441 -1.0971872 -1.1567635
-H 2.0087349 -1.9844423 -1.5075560
-C 1.3301275 1.0321331 -0.5246470
-H 0.8871744 2.0495874 -0.9023586
-C 2.2556813 0.5978560 0.4488552
-H 2.5557552 1.1773575 1.3521298
-C -1.1843411 0.2582759 1.6266043
-C -1.4635049 -0.9231396 1.0140228
-C -2.2583688 0.6872404 -0.3785866
-H -0.6908025 0.5322321 2.5681985
-H -1.2610946 -1.8821870 1.4879419
-H -2.7142530 1.1225786 -1.2528129
-C -1.6971996 1.2912270 0.6674221
-H -1.7488636 2.3945112 0.7872185
-C -2.1351160 -0.7324360 -0.3213237
-H -1.2838840 -1.0798083 -1.1309170
-H -2.9481648 -1.4473668 -0.4534237
-22
--388.091492792     xinge                    runpoint      74     runisomer      109     318.053
-C 2.1772962 -0.9290192 0.2252346
-H 1.4628301 -1.1927939 0.9872280
-H 3.2704802 -1.5173056 0.4999611
-C 1.2421012 0.0786978 -1.5859886
-H 0.5230366 0.2968316 -2.5307943
-C 1.6834970 -1.1022181 -1.1506692
-H 2.0479689 -2.0434941 -1.5181704
-C 1.3305529 1.0419310 -0.5175044
-H 0.8535943 2.1043212 -0.9458005
-C 2.2467580 0.5950403 0.4531055
-H 2.5939730 1.1853000 1.3800450
-C -1.1648909 0.2707160 1.6170286
-C -1.4447718 -0.9274055 1.0114420
-C -2.2634124 0.6874591 -0.3903914
-H -0.6961100 0.5338860 2.5604489
-H -1.2484637 -1.9053042 1.4825832
-H -2.7369860 1.1295206 -1.2404252
-C -1.6876950 1.2861001 0.6826185
-H -1.7232243 2.3914232 0.7713499
-C -2.1264348 -0.7406388 -0.3311107
-H -1.3093125 -1.0685836 -1.0884978
-H -2.9563229 -1.4035798 -0.5190910
-22
--388.079240496     xinge                    runpoint      73     runisomer      109     287.593
-C 2.1619588 -0.9207642 0.2303271
-H 1.4822484 -1.2352706 1.0232379
-H 3.2427751 -1.5324233 0.5175229
-C 1.2250019 0.0741222 -1.5816735
-H 0.4878241 0.3093464 -2.6090206
-C 1.6762066 -1.1083845 -1.1439301
-H 2.0785440 -2.1059593 -1.5408050
-C 1.3319505 1.0545655 -0.5113029
-H 0.8351353 2.1364321 -0.9671506
-C 2.2359638 0.5934429 0.4571829
-H 2.6254092 1.1808473 1.3938195
-C -1.1461567 0.2830598 1.6061846
-C -1.4257606 -0.9321582 1.0102081
-C -2.2686965 0.6887837 -0.4022179
-H -0.7011287 0.5313254 2.5521132
-H -1.2362222 -1.9246264 1.4729539
-H -2.7615406 1.1433649 -1.2310828
-C -1.6788029 1.2818208 0.6973908
-H -1.6937519 2.3808470 0.7589286
-C -2.1154414 -0.7504079 -0.3406925
-H -1.3452483 -1.0537087 -1.0387677
-H -2.9708809 -1.3606526 -0.5847579
-22
--388.081941350     xinge                    runpoint      72     runisomer      109     295.401
-C 2.1503735 -0.9127264 0.2372179
-H 1.4982393 -1.2821978 1.0589256
-H 3.1881125 -1.5320057 0.5257103
-C 1.2050563 0.0696396 -1.5797259
-H 0.4785366 0.3145405 -2.6588131
-C 1.6702374 -1.1168148 -1.1373152
-H 2.0937807 -2.1534385 -1.5668767
-C 1.3339502 1.0699212 -0.5064825
-H 0.8339611 2.1429661 -0.9648414
-C 2.2235922 0.5932909 0.4614595
-H 2.6474960 1.1625289 1.3899982
-C -1.1282704 0.2945075 1.5940262
-C -1.4067235 -0.9373266 1.0102362
-C -2.2736109 0.6911618 -0.4130686
-H -0.7034150 0.5259131 2.5463125
-H -1.2240934 -1.9371725 1.4588912
-H -2.7879288 1.1639402 -1.2256330
-C -1.6709902 1.2782374 0.7105598
-H -1.6610495 2.3653819 0.7515188
-C -2.1033909 -0.7607097 -0.3490997
-H -1.3769389 -1.0407254 -0.9958391
-H -2.9910350 -1.3209337 -0.6477782
-22
--388.101586852     xinge                    runpoint      71     runisomer      109     341.833
-C 2.1420589 -0.9054110 0.2462150
-H 1.5123318 -1.3292658 1.0888929
-H 3.1118774 -1.5160058 0.5241237
-C 1.1826094 0.0651631 -1.5800517
-H 0.4954014 0.3118132 -2.6762716
-C 1.6655091 -1.1276669 -1.1313060
-H 2.0906172 -2.1768690 -1.5909553
-C 1.3363117 1.0875566 -0.5033557
-H 0.8505552 2.1244622 -0.9389446
-C 2.2098051 0.5945472 0.4659933
-H 2.6592673 1.1315907 1.3690954
-C -1.1112504 0.3043028 1.5806988
-C -1.3879376 -0.9426957 1.0113123
-C -2.2777274 0.6945498 -0.4223082
-H -0.7013213 0.5187740 2.5448027
-H -1.2113597 -1.9422347 1.4413278
-H -2.8148582 1.1895778 -1.2226971
-C -1.6646438 1.2751837 0.7211406
-H -1.6258257 2.3492105 0.7503077
-C -2.0923594 -0.7704626 -0.3550195
-H -1.3836007 -1.0374956 -0.9788260
-H -3.0129548 -1.2848321 -0.7049387
-22
--388.111916294     xinge                    runpoint      70     runisomer      109     365.22
-C 2.1361680 -0.8990912 0.2573128
-H 1.5250407 -1.3720827 1.1089135
-H 3.0245526 -1.4873794 0.5139701
-C 1.1582139 0.0604843 -1.5822888
-H 0.5366247 0.3011758 -2.6604312
-C 1.6617154 -1.1404599 -1.1261724
-H 2.0685491 -2.1732860 -1.6097972
-C 1.3389568 1.1066878 -0.5020500
-H 0.8835057 2.0853446 -0.8914113
-C 2.1945998 0.5969205 0.4704985
-H 2.6617803 1.0919321 1.3356649
-C -1.0949890 0.3117914 1.5666004
-C -1.3696811 -0.9479100 1.0130927
-C -2.2807954 0.6989321 -0.4296191
-H -0.6943909 0.5105791 2.5469121
-H -1.1969890 -1.9414112 1.4221513
-H -2.8400111 1.2174493 -1.2194176
-C -1.6600561 1.2725444 0.7283922
-H -1.5888374 2.3368420 0.7559392
-C -2.0838705 -0.7789343 -0.3578355
-H -1.3530280 -1.0484474 -0.9986883
-H -3.0314089 -1.2522056 -0.7528621
-22
--388.096329433     xinge                    runpoint      69     runisomer      109     328.66
-C 2.1312063 -0.8934986 0.2700288
-H 1.5355756 -1.4070995 1.1169852
-H 2.9450836 -1.4547529 0.4991924
-C 1.1326196 0.0553263 -1.5858099
-H 0.5982982 0.2833488 -2.6137479
-C 1.6583990 -1.1542836 -1.1219974
-H 2.0289837 -2.1441877 -1.6219464
-C 1.3421091 1.1259048 -0.5023626
-H 0.9278659 2.0373366 -0.8274602
-C 2.1777642 0.5998658 0.4743050
-H 2.6588015 1.0501878 1.2987851
-C -1.0792951 0.3164615 1.5523109
-C -1.3522144 -0.9525199 1.0151326
-C -2.2826871 0.7042916 -0.4348816
-H -0.6831775 0.5016466 2.5497432
-H -1.1797893 -1.9381739 1.4038544
-H -2.8608581 1.2443781 -1.2128175
-C -1.6573985 1.2703316 0.7318359
-H -1.5509370 2.3313526 0.7684735
-C -2.0774841 -0.7861208 -0.3586171
-H -1.2962932 -1.0691842 -1.0454719
-H -3.0418307 -1.2234141 -0.7886846
-22
--388.080062952     xinge                    runpoint      68     runisomer      109     289.449
-C 2.1249294 -0.8876858 0.2834244
-H 1.5424005 -1.4320970 1.1132939
-H 2.9013960 -1.4337256 0.4866603
-C 1.1068935 0.0493399 -1.5894381
-H 0.6726579 0.2606004 -2.5460034
-C 1.6549690 -1.1678271 -1.1186389
-H 1.9753304 -2.0960779 -1.6282767
-C 1.3465061 1.1426932 -0.5036267
-H 0.9725086 2.0053698 -0.7572325
-C 2.1589015 0.6026559 0.4764478
-H 2.6568026 1.0148141 1.2710699
-C -1.0639696 0.3179713 1.5384380
-C -1.3357616 -0.9560828 1.0169479
-C -2.2833255 0.7105687 -0.4380607
-H -0.6686829 0.4922046 2.5495014
-H -1.1586257 -1.9367105 1.3889342
-H -2.8754585 1.2676665 -1.2009008
-C -1.6566976 1.2687509 0.7312631
-H -1.5132800 2.3329410 0.7874184
-C -2.0717769 -0.7923040 -0.3590929
-H -1.2347088 -1.0916360 -1.0998981
-H -3.0414335 -1.1995345 -0.8105459
-22
--388.086121543     xinge                    runpoint      67     runisomer      109     304.436
-C 2.1156053 -0.8808943 0.2965820
-H 1.5439712 -1.4462995 1.0996811
-H 2.9147476 -1.4367654 0.4815310
-C 1.0826105 0.0420032 -1.5907784
-H 0.7454852 0.2385781 -2.4825826
-C 1.6506822 -1.1792780 -1.1156186
-H 1.9133776 -2.0424772 -1.6335321
-C 1.3531772 1.1537598 -0.5050429
-H 1.0022295 2.0243860 -0.6924856
-C 2.1377255 0.6046591 0.4761880
-H 2.6620403 0.9927493 1.2631877
-C -1.0488830 0.3161611 1.5254479
-C -1.3204915 -0.9583206 1.0181082
-C -2.2826423 0.7176307 -0.4391375
-H -0.6517996 0.4825809 2.5429964
-H -1.1327334 -1.9400448 1.3791036
-H -2.8829607 1.2856445 -1.1831936
-C -1.6578039 1.2681466 0.7267338
-H -1.4775184 2.3388719 0.8117184
-C -2.0656233 -0.7975754 -0.3604676
-H -1.1840129 -1.1098827 -1.1473709
-H -3.0296213 -1.1822329 -0.8178242
-22
--388.105593576     xinge                    runpoint      66     runisomer      109     349.927
-C 2.1040047 -0.8739901 0.3091585
-H 1.5391386 -1.4503765 1.0792413
-H 2.9758847 -1.4565021 0.4816125
-C 1.0616188 0.0325757 -1.5860083
-H 0.7986185 0.2269956 -2.4673533
-C 1.6447319 -1.1864055 -1.1120412
-H 1.8504890 -2.0039566 -1.6473395
-C 1.3620575 1.1581344 -0.5067042
-H 1.0133636 2.1039389 -0.6354646
-C 2.1145710 0.6056554 0.4737662
-H 2.6750724 0.9853784 1.2759240
-C -1.0340169 0.3110835 1.5135672
-C -1.3064932 -0.9592674 1.0183122
-C -2.2805639 0.7252650 -0.4380925
-H -0.6329694 0.4732571 2.5286364
-H -1.1020372 -1.9483267 1.3746883
-H -2.8838024 1.2979170 -1.1608620
-C -1.6603850 1.2688607 0.7185821
-H -1.4457560 2.3448791 0.8397692
-C -2.0583118 -0.8018097 -0.3632695
-H -1.1524069 -1.1207752 -1.1799604
-H -3.0082108 -1.1735930 -0.8112417
-22
--388.107587579     xinge                    runpoint      65     runisomer      109     356.51
-C 2.0924075 -0.8686527 0.3210318
-H 1.5271356 -1.4464797 1.0561788
-H 3.0569148 -1.4748838 0.4820009
-C 1.0445600 0.0208512 -1.5732676
-H 0.8269142 0.2309625 -2.5231251
-C 1.6366236 -1.1875094 -1.1069968
-H 1.7916858 -1.9980570 -1.6791086
-C 1.3716136 1.1586627 -0.5094096
-H 1.0182992 2.2109977 -0.5812890
-C 2.0905051 0.6057923 0.4704672
-H 2.6894888 0.9888740 1.2998645
-C -1.0194782 0.3030070 1.5027595
-C -1.2937676 -0.9592828 1.0174005
-C -2.2770309 0.7331749 -0.4349243
-H -0.6120310 0.4648444 2.5068147
-H -1.0672897 -1.9586397 1.3746324
-H -2.8796798 1.3053786 -1.1365391
-C -1.6639494 1.2710866 0.7073960
-H -1.4202447 2.3469692 0.8695415
-C -2.0493003 -0.8047759 -0.3675579
-H -1.1433352 -1.1229010 -1.1941439
-H -2.9814569 -1.1759538 -0.7928250
-22
--388.092824782     xinge                    runpoint      64     runisomer      109     321.41
-C 2.0826615 -0.8659285 0.3319099
-H 1.5073518 -1.4380281 1.0354680
-H 3.1346850 -1.4794790 0.4802105
-C 1.0305195 0.0078669 -1.5557346
-H 0.8417043 0.2428467 -2.6152896
-C 1.6264764 -1.1828640 -1.1005435
-H 1.7363957 -2.0227378 -1.7263904
-C 1.3803857 1.1585558 -0.5136573
-H 1.0283025 2.3098682 -0.5289280
-C 2.0668343 0.6052952 0.4678850
-H 2.6967806 0.9981284 1.3231759
-C -1.0054743 0.2923839 1.4927749
-C -1.2822482 -0.9589303 1.0153081
-C -2.2720320 0.7409910 -0.4297009
-H -0.5882335 0.4580307 2.4797911
-H -1.0298911 -1.9665040 1.3770936
-H -2.8732244 1.3099086 -1.1138313
-C -1.6678899 1.2748089 0.6939776
-H -1.4029865 2.3426896 0.8988402
-C -2.0380969 -0.8062145 -0.3731054
-H -1.1574256 -1.1159113 -1.1891430
-H -2.9554199 -1.1915959 -0.7654757
-22
--388.079259299     xinge                    runpoint      63     runisomer      109     286.74
-C 2.0757971 -0.8660993 0.3414352
-H 1.4795091 -1.4287628 1.0217104
-H 3.1953418 -1.4653091 0.4759271
-C 1.0186597 -0.0050282 -1.5373249
-H 0.8516725 0.2531609 -2.7018292
-C 1.6146887 -1.1743877 -1.0937089
-H 1.6821001 -2.0598802 -1.7751140
-C 1.3875496 1.1596973 -0.5195894
-H 1.0479910 2.3807602 -0.4807233
-C 2.0446284 0.6043016 0.4673024
-H 2.6906018 1.0092743 1.3373161
-C -0.9922634 0.2798099 1.4832431
-C -1.2718201 -0.9587957 1.0120086
-C -2.2656726 0.7483057 -0.4226546
-H -0.5604292 0.4534990 2.4510311
-H -0.9915078 -1.9678537 1.3801553
-H -2.8672335 1.3136427 -1.0963773
-C -1.6715424 1.2798199 0.6792873
-H -1.3954099 2.3316875 0.9256248
-C -2.0244186 -0.8059087 -0.3795145
-H -1.1927391 -1.1004185 -1.1666795
-H -2.9359266 -1.2219677 -0.7318988
-22
--388.073864685     xinge                    runpoint      62     runisomer      109     272.63
-C 2.0722300 -0.8690698 0.3493963
-H 1.4446065 -1.4211883 1.0173846
-H 3.2312193 -1.4317478 0.4697677
-C 1.0085283 -0.0167140 -1.5203471
-H 0.8595722 0.2566552 -2.7603802
-C 1.6016039 -1.1641597 -1.0874953
-H 1.6281078 -2.0920189 -1.8113256
-C 1.3927567 1.1629271 -0.5271348
-H 1.0779808 2.4153301 -0.4397308
-C 2.0245383 0.6028670 0.4694581
-H 2.6678828 1.0201077 1.3381697
-C -0.9800812 0.2659811 1.4738197
-C -1.2623485 -0.9593669 1.0074714
-C -2.2582606 0.7547392 -0.4142800
-H -0.5275275 0.4517527 2.4239712
-H -0.9536966 -1.9603919 1.3822971
-H -2.8635972 1.3179443 -1.0866098
-C -1.6742345 1.2857777 0.6643726
-H -1.3981456 2.3157734 0.9483582
-C -2.0085897 -0.8037449 -0.3862229
-H -1.2433092 -1.0784730 -1.1323083
-H -2.9253860 -1.2663742 -0.6933213
-22
--388.079659993     xinge                    runpoint      61     runisomer      109     289.024
-C 2.0718971 -0.8746528 0.3558336
-H 1.4058588 -1.4155688 1.0218136
-H 3.2383450 -1.3804651 0.4626729
-C 0.9998026 -0.0262178 -1.5059981
-H 0.8655661 0.2511173 -2.7821336
-C 1.5875069 -1.1538138 -1.0823779
-H 1.5753357 -2.1087889 -1.8266637
-C 1.3959815 1.1684501 -0.5360152
-H 1.1170437 2.4112017 -0.4088410
-C 2.0067690 0.6010026 0.4744945
-H 2.6286343 1.0299146 1.3256035
-C -0.9690606 0.2516662 1.4643372
-C -1.2536983 -0.9609647 1.0016288
-C -2.2503441 0.7599895 -0.4053741
-H -0.4891746 0.4528623 2.4005333
-H -0.9176148 -1.9441386 1.3826201
-H -2.8624722 1.3226425 -1.0848493
-C -1.6753446 1.2922664 0.6502994
-H -1.4109321 2.2986811 0.9663003
-C -1.9919518 -0.7997051 -0.3922535
-H -1.2963043 -1.0546137 -1.0983681
-H -2.9209654 -1.3209745 -0.6493662
-22
--388.101058152     xinge                    runpoint      60     runisomer      109     340.907
-C 2.0743372 -0.8825911 0.3609802
-H 1.3684123 -1.4104812 1.0318584
-H 3.2158092 -1.3148083 0.4557402
-C 0.9921892 -0.0326265 -1.4949566
-H 0.8689574 0.2358449 -2.7646116
-C 1.5726910 -1.1445682 -1.0783552
-H 1.5252531 -2.1057429 -1.8177038
-C 1.3974421 1.1759986 -0.5457346
-H 1.1628789 2.3698754 -0.3906272
-C 1.9910897 0.5986759 0.4819406
-H 2.5758567 1.0395490 1.3033486
-C -0.9591785 0.2376841 1.4548748
-C -1.2457426 -0.9637197 0.9943670
-C -2.2426469 0.7638433 -0.3969565
-H -0.4462893 0.4562376 2.3802644
-H -0.8838209 -1.9214434 1.3809047
-H -2.8623801 1.3261376 -1.0893816
-C -1.6743411 1.2988456 0.6380551
-H -1.4327033 2.2854242 0.9796474
-C -1.9768160 -0.7937656 -0.3959444
-H -1.3311553 -1.0364271 -1.0856741
-H -2.9163134 -1.3793852 -0.5994629
-22
--388.115445775     xinge                    runpoint      59     runisomer      109     373.028
-C 2.0786935 -0.8924236 0.3651012
-H 1.3379490 -1.4042583 1.0436643
-H 3.1671426 -1.2401350 0.4502925
-C 0.9854355 -0.0351202 -1.4875977
-H 0.8686627 0.2110482 -2.7087880
-C 1.5574640 -1.1372715 -1.0750845
-H 1.4793067 -2.0826690 -1.7845923
-C 1.3975614 1.1847743 -0.5556597
-H 1.2120752 2.2978434 -0.3870700
-C 1.9768678 0.5957455 0.4907303
-H 2.5156299 1.0518429 1.2793177
-C -0.9502620 0.2248641 1.4457142
-C -1.2383833 -0.9675665 0.9855312
-C -2.2359213 0.7661390 -0.3900727
-H -0.4010443 0.4606485 2.3607696
-H -0.8521911 -1.8965629 1.3775435
-H -2.8611353 1.3262592 -1.0974521
-C -1.6708144 1.3051229 0.6284685
-H -1.4619349 2.2810233 0.9893082
-C -1.9652181 -0.7860698 -0.3957218
-H -1.3309866 -1.0306527 -1.1128911
-H -2.9051109 -1.4345817 -0.5441892
-22
--388.097079556     xinge                    runpoint      58     runisomer      109     329.015
-C 2.0834938 -0.9033504 0.3683623
-H 1.3192883 -1.3960782 1.0541262
-H 3.1042494 -1.1645931 0.4481124
-C 0.9794152 -0.0331073 -1.4838886
-H 0.8631557 0.1780278 -2.6197851
-C 1.5421221 -1.1322918 -1.0719505
-H 1.4385596 -2.0435136 -1.7308120
-C 1.3969333 1.1931068 -0.5652031
-H 1.2597083 2.2112943 -0.3985820
-C 1.9632090 0.5919357 0.4993800
-H 2.4561740 1.0715716 1.2647244
-C -0.9420536 0.2139730 1.4372012
-C -1.2315323 -0.9722736 0.9749815
-C -2.2307763 0.7667657 -0.3855528
-H -0.3562551 0.4645288 2.3390843
-H -0.8220614 -1.8746900 1.3732676
-H -2.8569080 1.3212020 -1.1064306
-C -1.6645005 1.3108330 0.6221431
-H -1.4971435 2.2886429 0.9962232
-C -1.9571161 -0.7774202 -0.3919424
-H -1.3017933 -1.0357573 -1.1748379
-H -2.8834384 -1.4805736 -0.4854703
-22
--388.073382003     xinge                    runpoint      57     runisomer      109     274.428
-C 2.0862843 -0.9142359 0.3707465
-H 1.3155202 -1.3863119 1.0615921
-H 3.0525085 -1.0989221 0.4517195
-C 0.9742251 -0.0264447 -1.4829381
-H 0.8499262 0.1401174 -2.5117179
-C 1.5269394 -1.1292673 -1.0680484
-H 1.4031308 -1.9980895 -1.6641642
-C 1.3962648 1.1979300 -0.5740892
-H 1.2994140 2.1431966 -0.4222894
-C 1.9493221 0.5870198 0.5065280
-H 2.4042657 1.1031025 1.2692919
-C -0.9342987 0.2056240 1.4296142
-C -1.2250664 -0.9775220 0.9626752
-C -2.2275451 0.7656801 -0.3838287
-H -0.3145768 0.4663990 2.3130243
-H -0.7927220 -1.8603698 1.3686108
-H -2.8489117 1.3101261 -1.1146364
-C -1.6553216 1.3159036 0.6194035
-H -1.5371573 2.3079429 1.0005625
-C -1.9510436 -0.7690013 -0.3864631
-H -1.2642625 -1.0443653 -1.2481025
-H -2.8502531 -1.5131848 -0.4261589
-22
--388.086883743     xinge                    runpoint      56     runisomer      109     306.123
-C 2.0841626 -0.9240049 0.3720715
-H 1.3274418 -1.3764988 1.0661563
-H 3.0448429 -1.0521489 0.4639503
-C 0.9703281 -0.0156383 -1.4821487
-H 0.8239805 0.1038837 -2.4173791
-C 1.5122056 -1.1268778 -1.0621523
-H 1.3712949 -1.9641696 -1.5976546
-C 1.3961152 1.1954378 -0.5823778
-H 1.3261618 2.1362523 -0.4529003
-C 1.9349337 0.5812261 0.5116549
-H 2.3608850 1.1456849 1.2940415
-C -0.9268056 0.2001978 1.4230802
-C -1.2187533 -0.9830082 0.9487312
-C -2.2262148 0.7629230 -0.3848463
-H -0.2778679 0.4652132 2.2819854
-H -0.7641490 -1.8558581 1.3632861
-H -2.8376537 1.2933855 -1.1217255
-C -1.6434361 1.3204284 0.6202591
-H -1.5809017 2.3348927 1.0014940
-C -1.9457343 -0.7617220 -0.3808894
-H -1.2347173 -1.0505191 -1.3123986
-H -2.8071604 -1.5304007 -0.3695720
-22
--388.115261763     xinge                    runpoint      55     runisomer      109     372.573
-C 2.0765025 -0.9321767 0.3722028
-H 1.3529900 -1.3693242 1.0699150
-H 3.0900608 -1.0252852 0.4853167
-C 0.9686219 -0.0016455 -1.4773158
-H 0.7761689 0.0770197 -2.3873790
-C 1.4982514 -1.1232784 -1.0530641
-H 1.3393474 -1.9633452 -1.5457401
-C 1.3965073 1.1850149 -0.5898742
-H 1.3407102 2.1972360 -0.4901978
-C 1.9202837 0.5753373 0.5152318
-H 2.3218216 1.1920004 1.3304329
-C -0.9194855 0.1978033 1.4175500
-C -1.2122126 -0.9884941 0.9334669
-C -2.2264380 0.7586213 -0.3880774
-H -0.2467866 0.4605589 2.2471794
-H -0.7374467 -1.8604526 1.3559157
-H -2.8248570 1.2724948 -1.1287562
-C -1.6292740 1.3245406 0.6243698
-H -1.6269060 2.3633046 0.9977371
-C -1.9404242 -0.7560377 -0.3761310
-H -1.2213989 -1.0513252 -1.3564047
-H -2.7582676 -1.5326838 -0.3190299
-22
--388.113578829     xinge                    runpoint      54     runisomer      109     372.001
-C 2.0659152 -0.9386247 0.3712264
-H 1.3872453 -1.3684914 1.0769790
-H 3.1614075 -1.0139605 0.5121621
-C 0.9696426 0.0149245 -1.4673100
-H 0.7010625 0.0602867 -2.4357961
-C 1.4852612 -1.1177516 -1.0405251
-H 1.3045694 -2.0034794 -1.5131804
-C 1.3971552 1.1702216 -0.5961354
-H 1.3470842 2.2859821 -0.5381314
-C 1.9057788 0.5702883 0.5181657
-H 2.2822630 1.2324693 1.3670979
-C -0.9123656 0.1982785 1.4128138
-C -1.2049532 -0.9937699 0.9173607
-C -2.2276200 0.7529619 -0.3926454
-H -0.2206351 0.4527088 2.2114745
-H -0.7145783 -1.8712809 1.3444180
-H -2.8130411 1.2497948 -1.1378319
-C -1.6135068 1.3283019 0.6310828
-H -1.6730434 2.3869627 0.9883946
-C -1.9346005 -0.7520009 -0.3726763
-H -1.2273825 -1.0459138 -1.3750671
-H -2.7100903 -1.5232589 -0.2773337
-22
--388.093681290     xinge                    runpoint      53     runisomer      109     324.16
-C 2.0554028 -0.9431314 0.3693073
-H 1.4241140 -1.3779104 1.0923416
-H 3.2285410 -1.0141611 0.5393647
-C 0.9724884 0.0336785 -1.4561866
-H 0.6091645 0.0500102 -2.5158964
-C 1.4730444 -1.1116521 -1.0255015
-H 1.2684373 -2.0684481 -1.4914404
-C 1.3978645 1.1546943 -0.6010289
-H 1.3482364 2.3641069 -0.5968860
-C 1.8917666 0.5667894 0.5212917
-H 2.2394532 1.2595446 1.3952824
-C -0.9055693 0.2012481 1.4085544
-C -1.1964595 -0.9985884 0.9009606
-C -2.2290730 0.7461810 -0.3975371
-H -0.1975435 0.4424965 2.1788301
-H -0.6975844 -1.8848105 1.3267867
-H -2.8046836 1.2277553 -1.1511918
-C -1.5969498 1.3316446 0.6395299
-H -1.7167054 2.4012181 0.9734863
-C -1.9278367 -0.7493352 -0.3708279
-H -1.2527930 -1.0345730 -1.3671012
-H -2.6710087 -1.5079302 -0.2462239
-22
--388.078648873     xinge                    runpoint      52     runisomer      109     285.139
-C 2.0467425 -0.9454927 0.3667133
-H 1.4594508 -1.3998977 1.1189849
-H 3.2737286 -1.0229284 0.5627223
-C 0.9758430 0.0537621 -1.4476374
-H 0.5156612 0.0452274 -2.5852927
-C 1.4611583 -1.1069156 -1.0092827
-H 1.2345152 -2.1343728 -1.4697142
-C 1.3985627 1.1407297 -0.6046694
-H 1.3458909 2.4113785 -0.6633019
-C 1.8784781 0.5652134 0.5251987
-H 2.1928068 1.2690230 1.4101408
-C -0.8992455 0.2062008 1.4044422
-C -1.1863029 -1.0026329 0.8847825
-C -2.2301901 0.7385772 -0.4018499
-H -0.1751999 0.4309904 2.1532369
-H -0.6878337 -1.8981260 1.3017717
-H -2.8011342 1.2080501 -1.1698564
-C -1.5804444 1.3343844 0.6487559
-H -1.7552167 2.4037695 0.9540551
-C -1.9198579 -0.7475759 -0.3707438
-H -1.2953554 -1.0184978 -1.3344744
-H -2.6494914 -1.4934974 -0.2261001
-22
--388.073149265     xinge                    runpoint      51     runisomer      109     270.398
-C 2.0405333 -0.9457553 0.3640292
-H 1.4931975 -1.4333684 1.1548801
-H 3.2893368 -1.0377951 0.5792352
-C 0.9788077 0.0739582 -1.4433669
-H 0.4311656 0.0464982 -2.6245997
-C 1.4491396 -1.1047685 -0.9928838
-H 1.2055716 -2.1840071 -1.4417394
-C 1.3992412 1.1297434 -0.6072254
-H 1.3411968 2.4195341 -0.7331931
-C 1.8660207 0.5656154 0.5301989
-H 2.1433491 1.2599251 1.4104831
-C -0.8934631 0.2125866 1.4002646
-C -1.1742187 -1.0055387 0.8692286
-C -2.2305661 0.7305293 -0.4049738
-H -0.1520850 0.4190496 2.1373499
-H -0.6855830 -1.9096104 1.2692154
-H -2.8018969 1.1909557 -1.1925991
-C -1.5647559 1.3362378 0.6578270
-H -1.7862868 2.3949044 0.9320196
-C -1.9108519 -0.7463046 -0.3722253
-H -1.3495584 -1.0001951 -1.2840387
-H -2.6508458 -1.4844626 -0.2163951
-22
--388.078200854     xinge                    runpoint      50     runisomer      109     285.057
-C 2.0366781 -0.9442375 0.3621527
-H 1.5280726 -1.4738848 1.1932751
-H 3.2734387 -1.0565525 0.5867951
-C 0.9808710 0.0929213 -1.4439357
-H 0.3620655 0.0544650 -2.6272777
-C 1.4365894 -1.1055959 -0.9770268
-H 1.1830212 -2.2083365 -1.4054136
-C 1.3999194 1.1226426 -0.6088663
-H 1.3350433 2.3865253 -0.8022550
-C 1.8543844 0.5677488 0.5362815
-H 2.0933564 1.2344968 1.3988288
-C -0.8881005 0.2198776 1.3960172
-C -1.1601584 -1.0069226 0.8545390
-C -2.2300103 0.7224672 -0.4066323
-H -0.1285933 0.4070722 2.1315134
-H -0.6898458 -1.9191804 1.2301144
-H -2.8048750 1.1755414 -1.2161030
-C -1.5505133 1.3368486 0.6658986
-H -1.8083915 2.3774424 0.9099001
-C -1.9018400 -0.7452838 -0.3742871
-H -1.4047615 -0.9845261 -1.2313555
-H -2.6744316 -1.4802663 -0.2163756
-22
--388.099144553     xinge                    runpoint      49     runisomer      109     336.01
-C 2.0348098 -0.9413762 0.3620032
-H 1.5664800 -1.5156091 1.2261475
-H 3.2278320 -1.0772298 0.5840053
-C 0.9817526 0.1093555 -1.4493509
-H 0.3123817 0.0695514 -2.5922380
-C 1.4231857 -1.1091946 -0.9622183
-H 1.1672087 -2.2043850 -1.3611947
-C 1.4006157 1.1198869 -0.6097773
-H 1.3281715 2.3145623 -0.8663121
-C 1.8434370 0.5710486 0.5430189
-H 2.0461951 1.1986902 1.3821947
-C -0.8828408 0.2275829 1.3918906
-C -1.1442788 -1.0064176 0.8407853
-C -2.2284686 0.7147984 -0.4067962
-H -0.1071273 0.3951079 2.1338636
-H -0.6985655 -1.9281715 1.1864732
-H -2.8073631 1.1604473 -1.2361823
-C -1.5381724 1.3358124 0.6722574
-H -1.8210138 2.3563342 0.8904588
-C -1.8946643 -0.7443214 -0.3749270
-H -1.4450137 -0.9793419 -1.2028413
-H -2.7140971 -1.4761146 -0.2254546
-22
--388.114728256     xinge                    runpoint      48     runisomer      109     371.262
-C 2.0343919 -0.9375415 0.3642059
-H 1.6087428 -1.5533000 1.2474056
-H 3.1584257 -1.0982315 0.5703129
-C 0.9813444 0.1221643 -1.4592356
-H 0.2846492 0.0919219 -2.5212905
-C 1.4087278 -1.1149197 -0.9487553
-H 1.1574770 -2.1742345 -1.3113747
-C 1.4013324 1.1212752 -0.6101610
-H 1.3211256 2.2114896 -0.9218300
-C 1.8329579 0.5746512 0.5495064
-H 2.0059366 1.1622211 1.3725418
-C -0.8772535 0.2352361 1.3881847
-C -1.1268779 -1.0037278 0.8279169
-C -2.2259381 0.7078399 -0.4055663
-H -0.0910627 0.3832148 2.1413890
-H -0.7091240 -1.9387431 1.1408621
-H -2.8070869 1.1446550 -1.2491659
-C -1.5280209 1.3327438 0.6763446
-H -1.8245662 2.3376233 0.8762588
-C -1.8910029 -0.7433097 -0.3723331
-H -1.4580619 -0.9916158 -1.2217783
-H -2.7613928 -1.4663857 -0.2428122
-22
--388.098166731     xinge                    runpoint      47     runisomer      109     331.26
-C 2.0344924 -0.9329359 0.3689200
-H 1.6530324 -1.5832979 1.2541215
-H 3.0778167 -1.1188377 0.5464865
-C 0.9797566 0.1305434 -1.4727505
-H 0.2793079 0.1213779 -2.4197716
-C 1.3931930 -1.1216412 -0.9366794
-H 1.1517568 -2.1261891 -1.2602119
-C 1.4020683 1.1255008 -0.6101122
-H 1.3138518 2.0955780 -0.9678431
-C 1.8227431 0.5776628 0.5546459
-H 1.9761293 1.1356699 1.3834367
-C -0.8709202 0.2423928 1.3851925
-C -1.1082902 -0.9987257 0.8158521
-C -2.2224070 0.7017976 -0.4030775
-H -0.0833885 0.3717329 2.1511625
-H -0.7191048 -1.9526765 1.0957870
-H -2.8028467 1.1279162 -1.2528112
-C -1.5202225 1.3274191 0.6777935
-H -1.8198741 2.3265675 0.8691688
-C -1.8910343 -0.7427079 -0.3672243
-H -1.4487899 -1.0194749 -1.2811931
-H -2.8084966 -1.4471299 -0.2670430
-22
--388.071708275     xinge                    runpoint      46     runisomer      109     269.511
-C 2.0334310 -0.9274974 0.3757896
-H 1.6960423 -1.6037784 1.2464915
-H 3.0086513 -1.1402736 0.5150206
-C 0.9775762 0.1340267 -1.4882961
-H 0.2914492 0.1571970 -2.3003205
-C 1.3768073 -1.1275700 -0.9257273
-H 1.1458386 -2.0772859 -1.2143669
-C 1.4029093 1.1296990 -0.6092594
-H 1.3047524 2.0011609 -1.0102669
-C 1.8127778 0.5797423 0.5579703
-H 1.9579340 1.1237678 1.4206608
-C -0.8635254 0.2486418 1.3831123
-C -1.0888113 -0.9915629 0.8045253
-C -2.2178329 0.6967625 -0.3994533
-H -0.0857433 0.3613427 2.1612233
-H -0.7269604 -1.9699965 1.0532004
-H -2.7947568 1.1108976 -1.2467133
-C -1.5148816 1.3199273 0.6764473
-H -1.8074343 2.3254624 0.8699586
-C -1.8939485 -0.7433202 -0.3620793
-H -1.4319627 -1.0542338 -1.3529821
-H -2.8493635 -1.4167000 -0.2962377
-22
--388.077410915     xinge                    runpoint      45     runisomer      109     282.02
-C 2.0290601 -0.9208872 0.3841245
-H 1.7338399 -1.6147466 1.2274136
-H 2.9795847 -1.1660918 0.4787810
-C 0.9764505 0.1324242 -1.5030221
-H 0.3032033 0.1986719 -2.1896225
-C 1.3600098 -1.1303949 -0.9154279
-H 1.1335731 -2.0520891 -1.1819555
-C 1.4040528 1.1304534 -0.6067143
-H 1.2906220 1.9677285 -1.0622940
-C 1.8033001 0.5813408 0.5602115
-H 1.9496808 1.1221677 1.4759830
-C -0.8549182 0.2536222 1.3820002
-C -1.0686862 -0.9827017 0.7938753
-C -2.2121370 0.6927158 -0.3947774
-H -0.0979826 0.3529689 2.1710311
-H -0.7321505 -1.9883588 1.0143898
-H -2.7842287 1.0951638 -1.2323926
-C -1.5120717 1.3107335 0.6723684
-H -1.7870446 2.3325604 0.8781461
-C -1.8990287 -0.7456583 -0.3588848
-H -1.4188276 -1.0881621 -1.4142467
-H -2.8800148 -1.3755923 -0.3282068
-22
--388.099682530     xinge                    runpoint      44     runisomer      109     332.759
-C 2.0206212 -0.9128853 0.3932984
-H 1.7626346 -1.6179958 1.2019522
-H 3.0027984 -1.1977134 0.4375999
-C 0.9793659 0.1255740 -1.5131670
-H 0.2798433 0.2477206 -2.1259234
-C 1.3431211 -1.1285768 -0.9055297
-H 1.1105515 -2.0677547 -1.1677801
-C 1.4054571 1.1273383 -0.6026147
-H 1.2711038 1.9993220 -1.1257558
-C 1.7946746 0.5831986 0.5628097
-H 1.9485008 1.1227926 1.5338045
-C -0.8451394 0.2570501 1.3817414
-C -1.0481522 -0.9728248 0.7838168
-C -2.2052316 0.6895431 -0.3891080
-H -0.1181805 0.3476323 2.1815888
-H -0.7347151 -2.0038244 0.9802571
-H -2.7737383 1.0829736 -1.2130274
-C -1.5117888 1.3005719 0.6658458
-H -1.7581936 2.3430253 0.8921506
-C -1.9057590 -0.7497913 -0.3586483
-H -1.4149804 -1.1165888 -1.4530800
-H -2.8988858 -1.3262345 -0.3606205
-22
--388.096751826     xinge                    runpoint      43     runisomer      109     328.618
-C 2.0098935 -0.9038404 0.4027604
-H 1.7795267 -1.6169200 1.1766084
-H 3.0598297 -1.2292289 0.3894977
-C 0.9876009 0.1135358 -1.5174636
-H 0.2053951 0.3070821 -2.1204450
-C 1.3259680 -1.1229352 -0.8963632
-H 1.0788061 -2.1157498 -1.1686548
-C 1.4067005 1.1229948 -0.5986840
-H 1.2507192 2.0638335 -1.1835811
-C 1.7872483 0.5858607 0.5671127
-H 1.9518125 1.1195076 1.5805553
-C -0.8344064 0.2587485 1.3820543
-C -1.0274839 -0.9626713 0.7742265
-C -2.1970853 0.6870654 -0.3825503
-H -0.1430673 0.3462928 2.1952050
-H -0.7346786 -2.0124369 0.9516358
-H -2.7662282 1.0768063 -1.1925820
-C -1.5138652 1.2902489 0.6573952
-H -1.7208125 2.3510992 0.9096730
-C -1.9135954 -0.7554510 -0.3617222
-H -1.4225563 -1.1370184 -1.4647229
-H -2.9073112 -1.2727940 -0.3911200
-22
--388.079030764     xinge                    runpoint      42     runisomer      109     285.871
-C 1.9992904 -0.8943044 0.4117760
-H 1.7831704 -1.6157230 1.1580069
-H 3.1232445 -1.2522607 0.3351747
-C 0.9983076 0.0974965 -1.5183303
-H 0.1114777 0.3698909 -2.1439781
-C 1.3081408 -1.1158088 -0.8884664
-H 1.0444488 -2.1718667 -1.1770267
-C 1.4074283 1.1197788 -0.5964341
-H 1.2339787 2.1318038 -1.2199018
-C 1.7812547 0.5896056 0.5739747
-H 1.9577445 1.1094656 1.6080520
-C -0.8230425 0.2586689 1.3825568
-C -1.0070095 -0.9528942 0.7649495
-C -2.1878141 0.6850889 -0.3753895
-H -0.1690308 0.3496731 2.2146472
-H -0.7317142 -2.0116095 0.9294131
-H -2.7640822 1.0785855 -1.1743067
-C -1.5179058 1.2804739 0.6477434
-H -1.6757846 2.3520562 0.9281325
-C -1.9218177 -0.7621514 -0.3680791
-H -1.4418095 -1.1482620 -1.4484373
-H -2.9098944 -1.2207949 -0.4174492
-22
--388.066215754     xinge                    runpoint      41     runisomer      109     252.394
-C 1.9903438 -0.8846782 0.4196007
-H 1.7740627 -1.6176288 1.1507824
-H 3.1741390 -1.2615547 0.2778185
-C 1.0084459 0.0792544 -1.5180353
-H 0.0313756 0.4252479 -2.1710915
-C 1.2894030 -1.1093634 -0.8821129
-H 1.0127092 -2.2157622 -1.1864994
-C 1.4074939 1.1188347 -0.5965186
-H 1.2233465 2.1866937 -1.2274086
-C 1.7767871 0.5945150 0.5836473
-H 1.9651136 1.0925111 1.6132141
-C -0.8113605 0.2568936 1.3829036
-C -0.9870981 -0.9439813 0.7558274
-C -2.1777766 0.6834587 -0.3682293
-H -0.1935126 0.3580478 2.2416127
-H -0.7250857 -2.0008785 0.9144736
-H -2.7680241 1.0888995 -1.1592551
-C -1.5232829 1.2717786 0.6377965
-H -1.6249989 2.3433230 0.9450854
-C -1.9295659 -0.7692866 -0.3773947
-H -1.4714680 -1.1501914 -1.4067188
-H -2.9139528 -1.1762073 -0.4375932
-22
--388.061025327     xinge                    runpoint      40     runisomer      109     238.188
-C 1.9836882 -0.8753358 0.4257860
-H 1.7544318 -1.6228317 1.1556672
-H 3.2025581 -1.2552435 0.2212677
-C 1.0164232 0.0604925 -1.5177161
-H -0.0188687 0.4657701 -2.1908180
-C 1.2697619 -1.1050971 -0.8772284
-H 0.9865383 -2.2361575 -1.1931820
-C 1.4069046 1.1204977 -0.5989601
-H 1.2198023 2.2201892 -1.2045116
-C 1.7737839 0.6005077 0.5957488
-H 1.9734664 1.0707088 1.5976611
-C -0.7995578 0.2536343 1.3829328
-C -0.9681232 -0.9362180 0.7467241
-C -2.1675918 0.6820753 -0.3619887
-H -0.2159907 0.3710515 2.2752273
-H -0.7137689 -1.9820941 0.9075953
-H -2.7767364 1.1067205 -1.1459757
-C -1.5291838 1.2644963 0.6285774
-H -1.5710847 2.3249131 0.9585737
-C -1.9361276 -0.7762256 -0.3889587
-H -1.5081421 -1.1442990 -1.3467165
-H -2.9269135 -1.1438122 -0.4497848
-22
--388.063260847     xinge                    runpoint      39     runisomer      109     245.923
-C 1.9794123 -0.8667550 0.4302480
-H 1.7277702 -1.6281469 1.1695221
-H 3.2039040 -1.2334786 0.1691582
-C 1.0215490 0.0426995 -1.5179199
-H -0.0338262 0.4875482 -2.1996837
-C 1.2493862 -1.1039621 -0.8734802
-H 0.9671198 -2.2287461 -1.1950928
-C 1.4057683 1.1246476 -0.6033729
-H 1.2234503 2.2284373 -1.1527337
-C 1.7720246 0.6073171 0.6092345
-H 1.9833593 1.0484392 1.5683050
-C -0.7877119 0.2492070 1.3827139
-C -0.9504248 -0.9296951 0.7375438
-C -2.1580320 0.6808714 -0.3577447
-H -0.2377396 0.3875911 2.3117807
-H -0.6966486 -1.9591214 0.9093350
-H -2.7875273 1.1298283 -1.1316756
-C -1.5347099 1.2587464 0.6210996
-H -1.5169857 2.2994420 0.9674241
-C -1.9414487 -0.7823113 -0.4014034
-H -1.5449592 -1.1352464 -1.2836886
-H -2.9520838 -1.1256171 -0.4524209
-22
--388.081838793     xinge                    runpoint      38     runisomer      109     292.171
-C 1.9773182 -0.8594286 0.4331214
-H 1.6981372 -1.6288567 1.1873319
-H 3.1767292 -1.1975352 0.1247340
-C 1.0235391 0.0271886 -1.5189400
-H -0.0126047 0.4885736 -2.1972138
-C 1.2285308 -1.1064225 -0.8703863
-H 0.9543385 -2.1943950 -1.1916600
-C 1.4042665 1.1308317 -0.6090765
-H 1.2336815 2.2111729 -1.0759580
-C 1.7711174 0.6144401 0.6224045
-H 1.9968221 1.0325446 1.5380387
-C -0.7758601 0.2440025 1.3824605
-C -0.9342718 -0.9243722 0.7282267
-C -2.1498503 0.6797997 -0.3564722
-H -0.2606082 0.4059726 2.3460437
-H -0.6728245 -1.9368385 0.9199043
-H -2.7975070 1.1555860 -1.1138557
-C -1.5390087 1.2544252 0.6162271
-H -1.4654667 2.2717638 0.9714070
-C -1.9464378 -0.7867540 -0.4124714
-H -1.5706670 -1.1323491 -1.2434447
-H -2.9862307 -1.1206778 -0.4442974
-22
--388.103024910     xinge                    runpoint      37     runisomer      109     342.16
-C 1.9770233 -0.8537030 0.4345902
-H 1.6694940 -1.6209639 1.2043866
-H 3.1222962 -1.1495772 0.0907135
-C 1.0223325 0.0150421 -1.5208922
-H 0.0434521 0.4679635 -2.1844488
-C 1.2075232 -1.1123110 -0.8673799
-H 0.9467017 -2.1395227 -1.1838501
-C 1.4026671 1.1381606 -0.6151216
-H 1.2488986 2.1735726 -0.9809832
-C 1.7705384 0.6212218 0.6332424
-H 2.0171914 1.0309241 1.5228955
-C -0.7640798 0.2384436 1.3823913
-C -0.9198265 -0.9202149 0.7187558
-C -2.1436129 0.6788671 -0.3588038
-H -0.2858286 0.4242266 2.3731184
-H -0.6420582 -1.9193676 0.9389558
-H -2.8045576 1.1816140 -1.0914133
-C -1.5414101 1.2512156 0.6145221
-H -1.4186887 2.2480157 0.9711403
-C -1.9523766 -0.7888735 -0.4199158
-H -1.5748222 -1.1456643 -1.2510822
-H -3.0215455 -1.1264252 -0.4251662
-22
--388.099387981     xinge                    runpoint      36     runisomer      109     333.559
-C 1.9778927 -0.8496610 0.4348414
-H 1.6452861 -1.6024214 1.2174767
-H 3.0458430 -1.0929334 0.0687348
-C 1.0181463 0.0069616 -1.5236399
-H 0.1302409 0.4262945 -2.1643486
-C 1.1868044 -1.1205139 -0.8638159
-H 0.9407271 -2.0785257 -1.1750277
-C 1.4013431 1.1449867 -0.6203044
-H 1.2659290 2.1307176 -0.8783012
-C 1.7698534 0.6272137 0.6403582
-H 2.0468486 1.0480033 1.5320903
-C -0.7525292 0.2329423 1.3826158
-C -0.9071172 -0.9173418 0.7091825
-C -2.1395921 0.6781843 -0.3648799
-H -0.3134513 0.4404540 2.3897853
-H -0.6052636 -1.9081869 0.9652690
-H -2.8078581 1.2062216 -1.0650041
-C -1.5415099 1.2486677 0.6161714
-H -1.3780527 2.2338987 0.9675954
-C -1.9595747 -0.7889685 -0.4237464
-H -1.5598570 -1.1745867 -1.3041450
-H -3.0496081 -1.1400617 -0.3959360
-22
--388.077621356     xinge                    runpoint      35     runisomer      109     282.192
-C 1.9787815 -0.8470615 0.4341597
-H 1.6282360 -1.5734080 1.2252536
-H 2.9598502 -1.0326932 0.0578475
-C 1.0117829 0.0030325 -1.5265452
-H 0.2371667 0.3675381 -2.1445482
-C 1.1669703 -1.1288171 -0.8589375
-H 0.9305467 -2.0352037 -1.1718367
-C 1.4007556 1.1487488 -0.6233856
-H 1.2799881 2.1101376 -0.7802381
-C 1.7689968 0.6325032 0.6438012
-H 2.0840890 1.0807084 1.5594201
-C -0.7414445 0.2278547 1.3830814
-C -0.8960255 -0.9160579 0.6996488
-C -2.1377221 0.6779703 -0.3743170
-H -0.3423008 0.4531060 2.3951796
-H -0.5647187 -1.9015497 0.9965234
-H -2.8080378 1.2286632 -1.0369023
-C -1.5391776 1.2463436 0.6209995
-H -1.3444597 2.2326027 0.9613714
-C -1.9673104 -0.7882194 -0.4259441
-H -1.5391214 -1.2082719 -1.3761217
-H -3.0639298 -1.1592001 -0.3584054
-22
--388.073999083     xinge                    runpoint      34     runisomer      109     275.124
-C 1.9776927 -0.8453348 0.4331370
-H 1.6201793 -1.5362322 1.2283078
-H 2.8880804 -0.9758168 0.0520033
-C 1.0052538 0.0024184 -1.5278978
-H 0.3400465 0.3027511 -2.1441707
-C 1.1485791 -1.1347990 -0.8520793
-H 0.9103273 -2.0331148 -1.1816997
-C 1.4012085 1.1473861 -0.6237286
-H 1.2872623 2.1358482 -0.6939920
-C 1.7682331 0.6375011 0.6445917
-H 2.1236858 1.1209505 1.5892555
-C -0.7311281 0.2234437 1.3835375
-C -0.8863249 -0.9167285 0.6903698
-C -2.1376331 0.6784854 -0.3863037
-H -0.3702120 0.4611972 2.3910239
-H -0.5237048 -1.8957894 1.0295063
-H -2.8070132 1.2492052 -1.0105021
-C -1.5344984 1.2439580 0.6285549
-H -1.3187703 2.2435371 0.9522652
-C -1.9747981 -0.7876928 -0.4282514
-H -1.5244141 -1.2368215 -1.4429813
-H -3.0607750 -1.1820022 -0.3148825
-22
--388.094886747     xinge                    runpoint      33     runisomer      109     320.761
-C 1.9721642 -0.8437786 0.4326234
-H 1.6217945 -1.4951688 1.2293302
-H 2.8609509 -0.9287364 0.0403808
-C 1.0016601 0.0035733 -1.5246531
-H 0.4026837 0.2489384 -2.1975061
-C 1.1316666 -1.1379114 -0.8432495
-H 0.8801948 -2.0731130 -1.2049819
-C 1.4025402 1.1417995 -0.6214887
-H 1.2883399 2.1993237 -0.6196674
-C 1.7678840 0.6425436 0.6438073
-H 2.1601095 1.1607518 1.6074966
-C -0.7219104 0.2198460 1.3835522
-C -0.8777342 -0.9195983 0.6815911
-C -2.1387539 0.6799582 -0.3997781
-H -0.3943872 0.4644263 2.3814563
-H -0.4857577 -1.8873784 1.0607485
-H -2.8073910 1.2688639 -0.9894777
-C -1.5277005 1.2414141 0.6381843
-H -1.3019664 2.2627732 0.9395373
-C -1.9814885 -0.7880072 -0.4315271
-H -1.5222437 -1.2549408 -1.4911885
-H -3.0393506 -1.2072200 -0.2677919
-22
--388.095648465     xinge                    runpoint      32     runisomer      109     325.45
-C 1.9614512 -0.8419262 0.4328030
-H 1.6322984 -1.4561293 1.2332952
-H 2.8895852 -0.8932418 0.0181644
-C 1.0016473 0.0060609 -1.5156255
-H 0.4184533 0.2095606 -2.3175590
-C 1.1157457 -1.1397156 -0.8331553
-H 0.8466864 -2.1325273 -1.2334300
-C 1.4043351 1.1348019 -0.6169412
-H 1.2862324 2.2709418 -0.5578213
-C 1.7681778 0.6477730 0.6422016
-H 2.1893487 1.1944970 1.6057554
-C -0.7141029 0.2170729 1.3825802
-C -0.8699837 -0.9246709 0.6735370
-C -2.1404686 0.6825613 -0.4136311
-H -0.4119228 0.4630933 2.3721608
-H -0.4539281 -1.8743951 1.0872274
-H -2.8114256 1.2886707 -0.9766880
-C -1.5191279 1.2387490 0.6490977
-H -1.2948691 2.2847739 0.9226048
-C -1.9869345 -0.7894182 -0.4360582
-H -1.5353251 -1.2605950 -1.5145363
-H -3.0018315 -1.2342718 -0.2192593
-22
--388.081173653     xinge                    runpoint      31     runisomer      109     291.039
-C 1.9476290 -0.8395192 0.4326327
-H 1.6497630 -1.4254553 1.2465072
-H 2.9521976 -0.8678231 -0.0059843
-C 1.0024636 0.0106969 -1.5040707
-H 0.4207607 0.1732589 -2.4660219
-C 1.1003215 -1.1419991 -0.8225208
-H 0.8167214 -2.1875460 -1.2578545
-C 1.4062344 1.1287225 -0.6102846
-H 1.2832209 2.3274072 -0.5108839
-C 1.7692426 0.6531695 0.6402184
-H 2.2091558 1.2189336 1.5808961
-C -0.7079322 0.2150542 1.3801395
-C -0.8628631 -0.9316927 0.6663631
-C -2.1422738 0.6864287 -0.4268858
-H -0.4205251 0.4576942 2.3684458
-H -0.4302770 -1.8570747 1.1068845
-H -2.8198850 1.3087200 -0.9732498
-C -1.5092139 1.2360564 0.6604307
-H -1.2977201 2.3042103 0.9015924
-C -1.9906754 -0.7919238 -0.4418606
-H -1.5640751 -1.2536350 -1.5110450
-H -2.9531479 -1.2633291 -0.1707162
-22
--388.069104506     xinge                    runpoint      30     runisomer      109     259.226
-C 1.9332944 -0.8364015 0.4310397
-H 1.6726057 -1.4072461 1.2731358
-H 3.0199327 -0.8513921 -0.0210305
-C 1.0021462 0.0176694 -1.4933081
-H 0.4334068 0.1348896 -2.6034714
-C 1.0851025 -1.1457457 -0.8118545
-H 0.7946337 -2.2235595 -1.2722973
-C 1.4079721 1.1249188 -0.6018171
-H 1.2804809 2.3569381 -0.4810149
-C 1.7711258 0.6585623 0.6380344
-H 2.2189884 1.2329392 1.5340944
-C -0.7034711 0.2136989 1.3760319
-C -0.8562404 -0.9401845 0.6601108
-C -2.1438621 0.6916702 -0.4387856
-H -0.4191967 0.4483429 2.3727652
-H -0.4156114 -1.8377890 1.1189513
-H -2.8315600 1.3276862 -0.9783390
-C -1.4984638 1.2334276 0.6713067
-H -1.3099521 2.3171620 0.8774885
-C -1.9922646 -0.7953085 -0.4487829
-H -1.6070996 -1.2353710 -1.4820977
-H -2.9000806 -1.2951814 -0.1226367
-22
--388.060360681     xinge                    runpoint      29     runisomer      109     235.869
-C 1.9200537 -0.8327129 0.4278813
-H 1.7007329 -1.4009701 1.3113110
-H 3.0739253 -0.8434135 -0.0212282
-C 1.0001097 0.0265148 -1.4849272
-H 0.4637149 0.0953285 -2.7096556
-C 1.0699648 -1.1511676 -0.8015228
-H 0.7824642 -2.2338829 -1.2737983
-C 1.4093269 1.1240902 -0.5919925
-H 1.2785824 2.3552012 -0.4693903
-C 1.7737565 0.6635838 0.6355494
-H 2.2203332 1.2378461 1.4708301
-C -0.7006186 0.2129299 1.3704549
-C -0.8500713 -0.9494978 0.6546820
-C -2.1451005 0.6983293 -0.4487920
-H -0.4085172 0.4345225 2.3833667
-H -0.4094167 -1.8206892 1.1240442
-H -2.8437976 1.3432499 -0.9897906
-C -1.4874227 1.2309224 0.6809010
-H -1.3302100 2.3217215 0.8520326
-C -1.9914801 -0.7991529 -0.4563561
-H -1.6608498 -1.2091699 -1.4338609
-H -2.8492751 -1.3305265 -0.0747693
-22
--388.055579808     xinge                    runpoint      28     runisomer      109     225.508
-C 1.9086817 -0.8288906 0.4238574
-H 1.7347224 -1.4021760 1.3533329
-H 3.1045991 -0.8433007 -0.0053679
-C 0.9963808 0.0365413 -1.4794074
-H 0.5117803 0.0570649 -2.7762187
-C 1.0548933 -1.1579265 -0.7917963
-H 0.7806579 -2.2172216 -1.2615584
-C 1.4100865 1.1264925 -0.5814148
-H 1.2777822 2.3224636 -0.4762818
-C 1.7768628 0.6676019 0.6323125
-H 2.2174771 1.2383840 1.4016144
-C -0.6991354 0.2126530 1.3639179
-C -0.8443880 -0.9588917 0.6498383
-C -2.1459457 0.7063223 -0.4565347
-H -0.3903151 0.4154673 2.3952695
-H -0.4100987 -1.8109434 1.1239724
-H -2.8535925 1.3530677 -1.0050205
-C -1.4766403 1.2285364 0.6884878
-H -1.3565364 2.3181900 0.8274602
-C -1.9885968 -0.8028059 -0.4633820
-H -1.7187507 -1.1819899 -1.3810593
-H -2.8048441 -1.3687502 -0.0270732
-22
--388.065345158     xinge                    runpoint      27     runisomer      109     248.827
-C 1.8995817 -0.8254530 0.4199791
-H 1.7742257 -1.4054214 1.3898474
-H 3.1078531 -0.8502859 0.0252526
-C 0.9911802 0.0470162 -1.4767244
-H 0.5753805 0.0226980 -2.7999783
-C 1.0399847 -1.1652249 -0.7828045
-H 0.7882650 -2.1770932 -1.2368531
-C 1.4100510 1.1319214 -0.5708146
-H 1.2780197 2.2636000 -0.5010761
-C 1.7799265 0.6696993 0.6275576
-H 2.2177948 1.2430941 1.3414772
-C -0.6987018 0.2127051 1.3570324
-C -0.8392541 -0.9676655 0.6452533
-C -2.1463663 0.7153935 -0.4617726
-H -0.3670102 0.3908015 2.4026367
-H -0.4156991 -1.8133082 1.1210353
-H -2.8585454 1.3556172 -1.0217603
-C -1.4666311 1.2261960 0.6934782
-H -1.3866478 2.3089490 0.8062073
-C -1.9844398 -0.8053628 -0.4675904
-H -1.7715467 -1.1653942 -1.3498053
-H -2.7674744 -1.4071988 0.0192919
-22
--388.079825429     xinge                    runpoint      26     runisomer      109     284.816
-C 1.8930040 -0.8228240 0.4171472
-H 1.8173684 -1.4064526 1.4136055
-H 3.0830033 -0.8634675 0.0678879
-C 0.9847914 0.0572424 -1.4766360
-H 0.6515166 -0.0052962 -2.7801069
-C 1.0254960 -1.1717296 -0.7744174
-H 0.8025959 -2.1234912 -1.2039242
-C 1.4090682 1.1394432 -0.5610325
-H 1.2785747 2.1910045 -0.5421569
-C 1.7824082 0.6689987 0.6206633
-H 2.2290042 1.2609204 1.3043310
-C -0.6989863 0.2128316 1.3503274
-C -0.8346873 -0.9753320 0.6406196
-C -2.1462877 0.7251198 -0.4643633
-H -0.3409849 0.3609457 2.4008377
-H -0.4249752 -1.8301789 1.1168771
-H -2.8573963 1.3506065 -1.0384659
-C -1.4578400 1.2237833 0.6954453
-H -1.4182574 2.2978497 0.7906061
-C -1.9798309 -0.8060609 -0.4666610
-H -1.8124844 -1.1703445 -1.3654603
-H -2.7357762 -1.4418650 0.0620144
-22
--388.088979105     xinge                    runpoint      25     runisomer      109     308.764
-C 1.8890089 -0.8212896 0.4159991
-H 1.8610546 -1.4028891 1.4209592
-H 3.0327299 -0.8818733 0.1185007
-C 0.9775464 0.0665872 -1.4787508
-H 0.7365584 -0.0245601 -2.7179417
-C 1.0118736 -1.1754086 -0.7660904
-H 0.8188404 -2.0755051 -1.1713022
-C 1.4071105 1.1470240 -0.5529276
-H 1.2774436 2.1289604 -0.5973737
-C 1.7842555 0.6653965 0.6119461
-H 2.2529557 1.2932022 1.2933048
-C -0.6996820 0.2127082 1.3441531
-C -0.8305993 -0.9817416 0.6357568
-C -2.1455887 0.7349457 -0.4642393
-H -0.3141529 0.3271508 2.3875383
-H -0.4381371 -1.8601569 1.1115693
-H -2.8501916 1.3390129 -1.0544861
-C -1.4506059 1.2212084 0.6941478
-H -1.4493461 2.2889927 0.7826058
-C -1.9749237 -0.8051785 -0.4607601
-H -1.8432892 -1.1954727 -1.4237892
-H -2.7082360 -1.4687863 0.0985532
-22
--388.088038026     xinge                    runpoint      24     runisomer      109     301.305
-C 1.8872607 -0.8209842 0.4169331
-H 1.9014623 -1.3942405 1.4120620
-H 2.9649301 -0.9046134 0.1713806
-C 0.9698605 0.0745229 -1.4823602
-H 0.8258015 -0.0330819 -2.6195339
-C 0.9996279 -1.1738711 -0.7569737
-H 0.8313875 -2.0580953 -1.1503808
-C 1.4042824 1.1519393 -0.5471440
-H 1.2716966 2.1088778 -0.6659227
-C 1.7860589 0.6598148 0.6027193
-H 2.2837352 1.3310841 1.2995299
-C -0.7005450 0.2119745 1.3386381
-C -0.8268115 -0.9870706 0.6306166
-C -2.1441119 0.7442372 -0.4614114
-H -0.2876812 0.2913170 2.3630774
-H -0.4565395 -1.8983556 1.1037332
-H -2.8381463 1.3228488 -1.0700345
-C -1.4451433 1.2185147 0.6895465
-H -1.4783031 2.2851136 0.7835561
-C -1.9695523 -0.8037989 -0.4522077
-H -1.8690376 -1.2291170 -1.4957351
-H -2.6841613 -1.4849967 0.1268346
-22
--388.061420635     xinge                    runpoint      23     runisomer      109     240.978
-C 1.8867069 -0.8218193 0.4201792
-H 1.9344449 -1.3819173 1.3908584
-H 2.8960362 -0.9313721 0.2187091
-C 0.9622732 0.0807308 -1.4858329
-H 0.9131031 -0.0302129 -2.5031249
-C 0.9889358 -1.1660117 -0.7466437
-H 0.8381062 -2.0833900 -1.1468965
-C 1.4005308 1.1532134 -0.5441171
-H 1.2610825 2.1409234 -0.7475879
-C 1.7885898 0.6535621 0.5944807
-H 2.3130838 1.3627273 1.3111491
-C -0.7014239 0.2102868 1.3336727
-C -0.8231349 -0.9916734 0.6252053
-C -2.1417094 0.7523393 -0.4559896
-H -0.2617964 0.2557097 2.3304507
-H -0.4816175 -1.9382743 1.0915598
-H -2.8231878 1.3047041 -1.0859405
-C -1.4415370 1.2159501 0.6818174
-H -1.5038540 2.2863904 0.7940494
-C -1.9636921 -0.8028045 -0.4430951
-H -1.8922982 -1.2608307 -1.5559385
-H -2.6638263 -1.4888888 0.1455508
-22
--388.055256430     xinge                    runpoint      22     runisomer      109     225.539
-C 1.8854734 -0.8233879 0.4257797
-H 1.9560376 -1.3692178 1.3649389
-H 2.8516260 -0.9631957 0.2512888
-C 0.9552880 0.0853050 -1.4855380
-H 0.9927997 -0.0188647 -2.4120033
-C 0.9794841 -1.1532475 -0.7356507
-H 0.8420078 -2.1362820 -1.1546907
-C 1.3954915 1.1527939 -0.5445616
-H 1.2499956 2.2004553 -0.8363756
-C 1.7924369 0.6477441 0.5883285
-H 2.3348973 1.3794773 1.3196064
-C -0.7022800 0.2073591 1.3289378
-C -0.8194384 -0.9959147 0.6194997
-C -2.1383181 0.7586546 -0.4482323
-H -0.2357344 0.2226392 2.2948194
-H -0.5139530 -1.9738607 1.0738298
-H -2.8072192 1.2870668 -1.1031021
-C -1.4397416 1.2139359 0.6713636
-H -1.5249175 2.2904793 0.8138099
-C -1.9574289 -0.8025977 -0.4346228
-H -1.9133786 -1.2846798 -1.5907465
-H -2.6484373 -1.4803023 0.1544226
-22
--388.074948750     xinge                    runpoint      21     runisomer      109     270.566
-C 1.8819284 -0.8250497 0.4333894
-H 1.9631736 -1.3608710 1.3444847
-H 2.8530093 -1.0018516 0.2621399
-C 0.9487906 0.0887110 -1.4767537
-H 1.0665763 -0.0050255 -2.4040261
-C 0.9708452 -1.1380422 -0.7248654
-H 0.8469367 -2.1911993 -1.1635038
-C 1.3888706 1.1530126 -0.5492308
-H 1.2431315 2.2577183 -0.9220278
-C 1.7979162 0.6431395 0.5847819
-H 2.3460398 1.3770211 1.3205100
-C -0.7031648 0.2030049 1.3240102
-C -0.8156869 -1.0000714 0.6134214
-C -2.1340462 0.7627135 -0.4386016
-H -0.2080913 0.1941462 2.2621675
-H -0.5529093 -2.0008639 1.0504144
-H -2.7913187 1.2716409 -1.1217461
-C -1.4395676 1.2129611 0.6588352
-H -1.5405772 2.2937086 0.8416690
-C -1.9508453 -0.8032213 -0.4274360
-H -1.9316195 -1.2978393 -1.5945248
-H -2.6400475 -1.4604818 0.1544238
-22
--388.083217716     xinge                    runpoint      20     runisomer      109     293.907
-C 1.8765014 -0.8263971 0.4421762
-H 1.9543845 -1.3614482 1.3390888
-H 2.8952183 -1.0460976 0.2508511
-C 0.9423909 0.0910151 -1.4602377
-H 1.1388009 0.0112290 -2.4746882
-C 0.9627398 -1.1224201 -0.7148156
-H 0.8548524 -2.2293760 -1.1663571
-C 1.3806967 1.1551253 -0.5582966
-H 1.2429088 2.2950958 -0.9960236
-C 1.8050659 0.6402615 0.5837804
-H 2.3459207 1.3547321 1.3128910
-C -0.7041386 0.1971579 1.3185548
-C -0.8119524 -1.0042775 0.6068356
-C -2.1292108 0.7642022 -0.4278170
-H -0.1777830 0.1718203 2.2371143
-H -0.5967059 -2.0174566 1.0223378
-H -2.7753736 1.2590115 -1.1409101
-C -1.4406659 1.2134532 0.6451078
-H -1.5501846 2.2925760 0.8756906
-C -1.9439759 -0.8044866 -0.4219140
-H -1.9460108 -1.2992526 -1.5662554
-H -2.6413517 -1.4318540 0.1478102
-22
--388.081101056     xinge                    runpoint      19     runisomer      109     289.051
-C 1.8711423 -0.8275461 0.4512896
-H 1.9299539 -1.3727710 1.3528708
-H 2.9534877 -1.0908797 0.2227834
-C 0.9365285 0.0920631 -1.4413290
-H 1.2031666 0.0332937 -2.5672429
-C 0.9550462 -1.1077556 -0.7056487
-H 0.8660629 -2.2409936 -1.1601158
-C 1.3712832 1.1595194 -0.5712825
-H 1.2499332 2.3050121 -1.0531349
-C 1.8136296 0.6393458 0.5847304
-H 2.3363718 1.3154553 1.2989507
-C -0.7051653 0.1898644 1.3125058
-C -0.8083919 -1.0085151 0.5995790
-C -2.1243030 0.7629425 -0.4168234
-H -0.1452216 0.1568104 2.2209409
-H -0.6427246 -2.0244363 0.9916448
-H -2.7584104 1.2488517 -1.1585787
-C -1.4425322 1.2156897 0.6312369
-H -1.5535015 2.2848458 0.9134675
-C -1.9368350 -0.8060581 -0.4182239
-H -1.9554120 -1.2892634 -1.5085676
-H -2.6551032 -1.3974007 0.1377427
-22
--388.072692414     xinge                    runpoint      18     runisomer      109     267.432
-C 1.8674914 -0.8289371 0.4603906
-H 1.8915235 -1.3923247 1.3818892
-H 3.0053558 -1.1311218 0.1850548
-C 0.9317268 0.0920404 -1.4238089
-H 1.2519940 0.0610684 -2.6437959
-C 0.9477422 -1.0949632 -0.6972761
-H 0.8799685 -2.2224662 -1.1441439
-C 1.3611199 1.1661115 -0.5873142
-H 1.2638139 2.2856606 -1.0907061
-C 1.8230198 0.6402396 0.5865469
-H 2.3220952 1.2660657 1.2846883
-C -0.7060662 0.1812697 1.3060869
-C -0.8052158 -1.0126300 0.5914730
-C -2.1198778 0.7588611 -0.4066782
-H -0.1127285 0.1498697 2.2114306
-H -0.6879491 -2.0250477 0.9611366
-H -2.7393779 1.2404457 -1.1724287
-C -1.4445478 1.2197510 0.6183540
-H -1.5507654 2.2701032 0.9525110
-C -1.9294960 -0.8074794 -0.4161203
-H -1.9587201 -1.2702883 -1.4291885
-H -2.6829390 -1.3595851 0.1273395
-22
--388.063208497     xinge                    runpoint      17     runisomer      109     244.362
-C 1.8663143 -0.8310556 0.4696126
-H 1.8418594 -1.4145221 1.4168242
-H 3.0375756 -1.1636824 0.1441594
-C 0.9281950 0.0913220 -1.4095125
-H 1.2812753 0.0924572 -2.6890182
-C 0.9408667 -1.0845798 -0.6894510
-H 0.8954643 -2.1749343 -1.1195888
-C 1.3507914 1.1745111 -0.6053131
-H 1.2835710 2.2394563 -1.1082532
-C 1.8323285 0.6423400 0.5877349
-H 2.3108907 1.2175742 1.2804048
-C -0.7065808 0.1716242 1.2996770
-C -0.8026341 -1.0163911 0.5823634
-C -2.1164205 0.7519657 -0.3983767
-H -0.0837618 0.1512662 2.2045366
-H -0.7294807 -2.0241693 0.9339039
-H -2.7178902 1.2331806 -1.1807294
-C -1.4460639 1.2254848 0.6075201
-H -1.5426697 2.2498670 0.9906555
-C -1.9221943 -0.8081044 -0.4145222
-H -1.9552189 -1.2487206 -1.3447071
-H -2.7239233 -1.3193802 0.1184457
-22
--388.062822127     xinge                    runpoint      16     runisomer      109     241.864
-C 1.8677150 -0.8342461 0.4791977
-H 1.7847025 -1.4334296 1.4478966
-H 3.0437975 -1.1870751 0.1053899
-C 0.9259535 0.0903097 -1.3993141
-H 1.2894314 0.1250284 -2.6980751
-C 0.9344951 -1.0766520 -0.6817699
-H 0.9111047 -2.1050543 -1.0896414
-C 1.3409059 1.1839269 -0.6240517
-H 1.3077821 2.1742980 -1.1081833
-C 1.8405834 0.6448709 0.5867600
-H 2.3111600 1.1816003 1.2975902
-C -0.7064650 0.1612782 1.2936451
-C -0.8008010 -1.0196193 0.5721760
-C -2.1142214 0.7423717 -0.3926622
-H -0.0616434 0.1606442 2.1964040
-H -0.7650047 -2.0265712 0.9125984
-H -2.6946026 1.2268175 -1.1829999
-C -1.4465069 1.2324912 0.5995560
-H -1.5302784 2.2273506 1.0263968
-C -1.9153563 -0.8069437 -0.4112217
-H -1.9450952 -1.2368624 -1.2834487
-H -2.7739105 -1.2763560 0.1109872
-22
--388.068260838     xinge                    runpoint      15     runisomer      109     257.2
-C 1.8714070 -0.8386387 0.4892336
-H 1.7243620 -1.4446169 1.4679802
-H 3.0218756 -1.2008716 0.0729440
-C 0.9249581 0.0893713 -1.3936381
-H 1.2759739 0.1564157 -2.6703179
-C 0.9287045 -1.0704239 -0.6736038
-H 0.9253158 -2.0279472 -1.0606657
-C 1.3320310 1.1928348 -0.6420534
-H 1.3348652 2.1072911 -1.0978142
-C 1.8473175 0.6475603 0.5828974
-H 2.3255567 1.1626384 1.3397745
-C -0.7055613 0.1506739 1.2882473
-C -0.7997741 -1.0223436 0.5609895
-C -2.1132892 0.7303493 -0.3898695
-H -0.0485742 0.1770202 2.1846459
-H -0.7929846 -2.0347658 0.8986641
-H -2.6712221 1.2215542 -1.1802735
-C -1.4454812 1.2401356 0.5949092
-H -1.5148514 2.2067999 1.0590172
-C -1.9095636 -0.8030159 -0.4039630
-H -1.9292838 -1.2479822 -1.2733870
-H -2.8265377 -1.2298422 0.1034495
-22
--388.082394113     xinge                    runpoint      14     runisomer      109     291.458
-C 1.8768722 -0.8441595 0.4995932
-H 1.6651454 -1.4456875 1.4734147
-H 2.9726992 -1.2054416 0.0500410
-C 0.9251280 0.0888212 -1.3926108
-H 1.2410748 0.1843012 -2.6075705
-C 0.9235229 -1.0641268 -0.6640417
-H 0.9369168 -1.9691599 -1.0430948
-C 1.3245798 1.1987801 -0.6574920
-H 1.3640781 2.0668690 -1.0907731
-C 1.8528499 0.6508718 0.5767125
-H 2.3480983 1.1555353 1.3971583
-C -0.7038323 0.1403144 1.2835846
-C -0.7994942 -1.0248737 0.5490765
-C -2.1133519 0.7163768 -0.3898782
-H -0.0451289 0.1989230 2.1688453
-H -0.8125493 -2.0478579 0.8919778
-H -2.6501826 1.2179135 -1.1748947
-C -1.4428241 1.2476355 0.5936194
-H -1.4976416 2.1923575 1.0883585
-C -1.9055124 -0.7965621 -0.3930913
-H -1.9084884 -1.2812317 -1.3121031
-H -2.8751117 -1.1800492 0.0940172
-22
--388.087730423     xinge                    runpoint      13     runisomer      109     299.257
-C 1.8833918 -0.8505178 0.5099973
-H 1.6108579 -1.4362408 1.4638226
-H 2.9005666 -1.2021706 0.0386366
-C 0.9263032 0.0889017 -1.3959568
-H 1.1859482 0.2064860 -2.5156830
-C 0.9188585 -1.0558702 -0.6522258
-H 0.9457082 -1.9540905 -1.0474957
-C 1.3187332 1.1996119 -0.6687752
-H 1.3965093 2.0784841 -1.0999432
-C 1.8578222 0.6554214 0.5694306
-H 2.3696703 1.1523592 1.4540539
-C -0.7013738 0.1307103 1.2795950
-C -0.7997986 -1.0277049 0.5368634
-C -2.1139372 0.7011654 -0.3921977
-H -0.0501198 0.2246212 2.1505931
-H -0.8232885 -2.0623117 0.8911333
-H -2.6340483 1.2164581 -1.1698084
-C -1.4385989 1.2541964 0.5954051
-H -1.4797330 2.1867027 1.1142347
-C -1.9038155 -0.7890046 -0.3812843
-H -1.8838731 -1.3219664 -1.3705723
-H -2.9141023 -1.1284263 0.0813981
-22
--388.057380881     xinge                    runpoint      12     runisomer      109     228.044
-C 1.8899439 -0.8571347 0.5201577
-H 1.5643500 -1.4177958 1.4418405
-H 2.8151077 -1.1942655 0.0382658
-C 0.9281183 0.0896970 -1.4024985
-H 1.1140897 0.2216875 -2.4106435
-C 0.9145436 -1.0457936 -0.6382514
-H 0.9517992 -1.9828961 -1.0739515
-C 1.3146794 1.1959918 -0.6757526
-H 1.4324152 2.1356010 -1.1228274
-C 1.8627497 0.6614916 0.5621766
-H 2.3833790 1.1479102 1.4975930
-C -0.6984087 0.1223266 1.2760622
-C -0.8004608 -1.0313330 0.5248306
-C -2.1145067 0.6856281 -0.3961785
-H -0.0608059 0.2523737 2.1331725
-H -0.8251801 -2.0738671 0.8941176
-H -2.6247415 1.2173047 -1.1674475
-C -1.4330337 1.2591473 0.5998157
-H -1.4619744 2.1901094 1.1358119
-C -1.9048400 -0.7816893 -0.3709966
-H -1.8576913 -1.3566898 -1.4230729
-H -2.9399707 -1.0774854 0.0651622
-22
--388.036117637     xinge                    runpoint      11     runisomer      109     177.74
-C 1.8950032 -0.8630368 0.5299706
-H 1.5270300 -1.3937761 1.4130488
-H 2.7340777 -1.1880369 0.0438013
-C 0.9299165 0.0909300 -1.4091032
-H 1.0322977 0.2319503 -2.3303848
-C 0.9104170 -1.0360060 -0.6232641
-H 0.9546107 -2.0312257 -1.1110367
-C 1.3128521 1.1906653 -0.6793431
-H 1.4685227 2.2079848 -1.1460894
-C 1.8679264 0.6690103 0.5557263
-H 2.3856007 1.1403027 1.5201413
-C -0.6952327 0.1155408 1.2726853
-C -0.8012291 -1.0360906 0.5134394
-C -2.1145900 0.6708356 -0.4012127
-H -0.0735898 0.2806137 2.1206919
-H -0.8185934 -2.0792300 0.8989661
-H -2.6229323 1.2196657 -1.1687245
-C -1.4264446 1.2620182 0.6063552
-H -1.4450017 2.2004923 1.1514719
-C -1.9086678 -0.7754760 -0.3636982
-H -1.8325103 -1.3779755 -1.4558211
-H -2.9516598 -1.0304500 0.0458595
-22
--388.050841032     xinge                    runpoint      10     runisomer      109     208.716
-C 1.8966477 -0.8668723 0.5396063
-H 1.4984152 -1.3692694 1.3857340
-H 2.6822601 -1.1930149 0.0444288
-C 0.9312087 0.0919001 -1.4109839
-H 0.9453909 0.2440591 -2.3306215
-C 0.9063018 -1.0284589 -0.6085499
-H 0.9534593 -2.0752921 -1.1464555
-C 1.3137176 1.1859598 -0.6803802
-H 1.5005495 2.2702664 -1.1594845
-C 1.8734659 0.6776683 0.5505103
-H 2.3752948 1.1299389 1.5185969
-C -0.6921128 0.1106227 1.2692101
-C -0.8018718 -1.0420601 0.5030752
-C -2.1138481 0.6579319 -0.4068413
-H -0.0852536 0.3079032 2.1165475
-H -0.8042859 -2.0769887 0.9041924
-H -2.6279276 1.2217850 -1.1727588
-C -1.4191754 1.2625271 0.6145270
-H -1.4292800 2.2143786 1.1592756
-C -1.9150813 -0.7708999 -0.3601683
-H -1.8106549 -1.3826997 -1.4631981
-H -2.9508772 -0.9908848 0.0250310
-22
--388.063974756     xinge                    runpoint      9     runisomer      109     243.092
-C 1.8937621 -0.8674438 0.5489819
-H 1.4762133 -1.3500455 1.3695781
-H 2.6767896 -1.2166022 0.0312238
-C 0.9323238 0.0924418 -1.4077295
-H 0.8484353 0.2590389 -2.4143260
-C 0.9020071 -1.0242280 -0.5950089
-H 0.9480588 -2.1014721 -1.1721502
-C 1.3175991 1.1831983 -0.6793809
-H 1.5253153 2.3087875 -1.1584225
-C 1.8793375 0.6870104 0.5466386
-H 2.3535837 1.1188638 1.4939161
-C -0.6891834 0.1077482 1.2655743
-C -0.8022198 -1.0490426 0.4940300
-C -2.1120719 0.6480022 -0.4127459
-H -0.0942219 0.3326484 2.1218035
-H -0.7833431 -2.0679053 0.9090434
-H -2.6381017 1.2214584 -1.1775057
-C -1.4115610 1.2605274 0.6238331
-H -1.4151082 2.2281318 1.1576545
-C -1.9235388 -0.7683129 -0.3607900
-H -1.7940856 -1.3701872 -1.4441928
-H -2.9421778 -0.9623367 0.0051253
-22
--388.067502108     xinge                    runpoint      8     runisomer      109     253.434
-C 1.8873228 -0.8645544 0.5570226
-H 1.4578772 -1.3404777 1.3722899
-H 2.7099443 -1.2560599 0.0093951
-C 0.9331912 0.0932092 -1.4040232
-H 0.7416481 0.2689425 -2.5235894
-C 0.8973634 -1.0237482 -0.5831713
-H 0.9384467 -2.1039514 -1.1837718
-C 1.3246344 1.1830083 -0.6767148
-H 1.5409732 2.3178423 -1.1417508
-C 1.8853273 0.6964455 0.5438338
-H 2.3239884 1.1108605 1.4518334
-C -0.6864108 0.1070135 1.2619546
-C -0.8021776 -1.0565881 0.4864786
-C -2.1091416 0.6419191 -0.4186850
-H -0.1009378 0.3528919 2.1346239
-H -0.7570614 -2.0547619 0.9136054
-H -2.6515372 1.2168414 -1.1807625
-C -1.4039217 1.2559601 0.6337584
-H -1.4026064 2.2388801 1.1459199
-C -1.9332287 -0.7679035 -0.3656361
-H -1.7843318 -1.3416003 -1.4012445
-H -2.9324255 -0.9479194 -0.0107709
-22
--388.066241013     xinge                    runpoint      7     runisomer      109     250.443
-C 1.8792694 -0.8589482 0.5624849
-H 1.4433077 -1.3410401 1.3951297
-H 2.7597143 -1.3014106 -0.0071685
-C 0.9331768 0.0946105 -1.4031173
-H 0.6329305 0.2690863 -2.6155973
-C 0.8922393 -1.0269967 -0.5733771
-H 0.9248472 -2.0817242 -1.1793985
-C 1.3347634 1.1855265 -0.6727504
-H 1.5467799 2.2966542 -1.1102437
-C 1.8909712 0.7052022 0.5412866
-H 2.2929509 1.1120074 1.4043387
-C -0.6836549 0.1084325 1.2586872
-C -0.8017091 -1.0640716 0.4804731
-C -2.1049884 0.6402041 -0.4244233
-H -0.1071109 0.3665232 2.1512501
-H -0.7268106 -2.0417015 0.9186920
-H -2.6665665 1.2071152 -1.1809703
-C -1.3965581 1.2488355 0.6437702
-H -1.3917034 2.2450166 1.1244570
-C -1.9432759 -0.7696069 -0.3743254
-H -1.7821620 -1.3006097 -1.3414248
-H -2.9288171 -0.9497637 -0.0196580
-22
--388.064029306     xinge                    runpoint      6     runisomer      109     245.299
-C 1.8709348 -0.8516806 0.5650559
-H 1.4356517 -1.3478657 1.4318803
-H 2.8077312 -1.3433232 -0.0080373
-C 0.9317573 0.0967107 -1.4059902
-H 0.5299191 0.2590903 -2.6724379
-C 0.8865321 -1.0335347 -0.5658315
-H 0.9076584 -2.0376718 -1.1591717
-C 1.3477201 1.1903963 -0.6678546
-H 1.5430784 2.2491113 -1.0663824
-C 1.8956223 0.7123373 0.5377382
-H 2.2690997 1.1303585 1.3687418
-C -0.6807540 0.1118939 1.2561224
-C -0.8008075 -1.0708452 0.4759731
-C -2.0995703 0.6429408 -0.4296988
-H -0.1145641 0.3717838 2.1676425
-H -0.6939469 -2.0328770 0.9253824
-H -2.6820987 1.1927943 -1.1775976
-C -1.3897461 1.2392356 0.6533330
-H -1.3821496 2.2463449 1.0946643
-C -1.9531264 -0.7729114 -0.3856314
-H -1.7867045 -1.2553657 -1.2800082
-H -2.9354866 -0.9684317 -0.0198659
-22
--388.066816434     xinge                    runpoint      5     runisomer      109     253.059
-C 1.8629285 -0.8437175 0.5652300
-H 1.4389763 -1.3551263 1.4727817
-H 2.8432670 -1.3756435 0.0112359
-C 0.9286394 0.0994387 -1.4124887
-H 0.4381951 0.2403200 -2.6883458
-C 0.8801553 -1.0423989 -0.5605025
-H 0.8874694 -1.9798204 -1.1261877
-C 1.3630040 1.1965626 -0.6622984
-H 1.5317139 2.1864200 -1.0152245
-C 1.8988343 0.7170769 0.5322761
-H 2.2588166 1.1719554 1.3584578
-C -0.6775854 0.1171230 1.2545220
-C -0.7994718 -1.0764135 0.4729066
-C -2.0928740 0.6497733 -0.4342360
-H -0.1244205 0.3677153 2.1807832
-H -0.6598726 -2.0307156 0.9342611
-H -2.6977448 1.1756593 -1.1711509
-C -1.3837364 1.2273336 0.6619312
-H -1.3735602 2.2439091 1.0587050
-C -1.9628795 -0.7767079 -0.3971062
-H -1.7943074 -1.2202299 -1.2438226
-H -2.9509918 -1.0025749 -0.0121298
-22
--388.080622853     xinge                    runpoint      4     runisomer      109     290.648
-C 1.8555431 -0.8358023 0.5637600
-H 1.4557804 -1.3575769 1.5089273
-H 2.8609622 -1.3947437 0.0510900
-C 0.9236757 0.1026812 -1.4220429
-H 0.3619034 0.2146570 -2.6623344
-C 0.8730474 -1.0518647 -0.5568998
-H 0.8649417 -1.9243150 -1.0885610
-C 1.3798488 1.2019159 -0.6561003
-H 1.5165843 2.1318534 -0.9657691
-C 1.9008261 0.7193958 0.5254204
-H 2.2609137 1.2341056 1.3704842
-C -0.6740800 0.1236703 1.2540138
-C -0.7976774 -1.0805586 0.4712150
-C -2.0849268 0.6599906 -0.4377868
-H -0.1367782 0.3543535 2.1893439
-H -0.6262446 -2.0347896 0.9448224
-H -2.7137049 1.1583601 -1.1628325
-C -1.3787468 1.2134391 0.6691026
-H -1.3654598 2.2395010 1.0191332
-C -1.9731077 -0.7798070 -0.4059581
-H -1.7999686 -1.2098612 -1.2608718
-H -2.9693707 -1.0491498 0.0005823
-22
--388.108532913     xinge                    runpoint      3     runisomer      109     359.207
-C 1.8490005 -0.8284579 0.5613472
-H 1.4861494 -1.3516649 1.5342580
-H 2.8587512 -1.3986633 0.1096146
-C 0.9167922 0.1062779 -1.4339564
-H 0.3042647 0.1842320 -2.5957067
-C 0.8652098 -1.0594162 -0.5539727
-H 0.8403994 -1.8960823 -1.0601841
-C 1.3973527 1.2035216 -0.6491093
-H 1.5024666 2.1186666 -0.9294382
-C 1.9023076 0.7200053 0.5188090
-H 2.2687298 1.3056778 1.3890963
-C -0.6702191 0.1309270 1.2545841
-C -0.7953679 -1.0833272 0.4708505
-C -2.0758296 0.6726786 -0.4402002
-H -0.1506950 0.3327142 2.1938775
-H -0.5950578 -2.0421876 0.9555254
-H -2.7303825 1.1437781 -1.1539290
-C -1.3749569 1.1980502 0.6744869
-H -1.3573428 2.2348803 0.9784757
-C -1.9840530 -0.7822787 -0.4117281
-H -1.8036141 -1.2235460 -1.3299662
-H -2.9836094 -1.1040670 0.0144392
-22
--388.124284681 xinge    runpoint 2  runisomer  109
-C 1.84351 -0.822002 0.558574
-H 1.52791 -1.33568 1.54595
-H 2.83721 -1.38687 0.183145
-C 0.90798 0.109992 -1.44743
-H 0.267318 0.151561 -2.49239
-C 0.856722 -1.06291 -0.550772
-H 0.813573 -1.91558 -1.05279
-C 1.41488 1.19999 -0.641757
-H 1.49062 2.16293 -0.910748
-C 1.90398 0.719746 0.514054
-H 2.27599 1.37424 1.39941
-C -0.666021 0.138171 1.25609
-C -0.792479 -1.08489 0.471739
-C -2.0658 0.686839 -0.441492
-H -0.164411 0.304575 2.19664
-H -0.568426 -2.04904 0.964458
-H -2.74779 1.13436 -1.14511
-C -1.37249 1.18189 0.677858
-H -1.34874 2.23098 0.938931
-C -1.99541 -0.785293 -0.416341
-H -1.81025 -1.24704 -1.42141
-H -2.98819 -1.16288 0.0259656
-22
--388.171242 xinge    runpoint 1  runisomer  109
-C 1.8391604 -0.8164814 0.5559265
-H 1.5769146 -1.3097000 1.5445260
-H 2.8003316 -1.3607867 0.2661085
-C 0.8974716 0.1135095 -1.4612818
-H 0.2497987 0.1197441 -2.3621451
-C 0.8476226 -1.0625582 -0.5475906
-H 0.7848535 -1.9763518 -1.0625564
-C 1.4321252 1.1933083 -0.6354669
-H 1.4784205 2.2416750 -0.9024020
-C 1.9063613 0.7192222 0.5122502
-H 2.2790486 1.4304754 1.3930672
-C -0.6615245 0.1446359 1.2583263
-C -0.7889671 -1.0854387 0.4737279
-C -2.0552172 0.7014696 -0.4418878
-H -0.1758287 0.2721141 2.2008609
-H -0.5481843 -2.0520485 0.9700868
-H -2.7650329 1.1316905 -1.1360328
-C -1.3714075 1.1658603 0.6791438
-H -1.3392956 2.2275667 0.9022795
-C -2.0067565 -0.7897795 -0.4215938
-H -1.8237875 -1.2680681 -1.5074457
-H -2.9799940 -1.2213688 0.0325596
-22
--388.171242 xinge    runpoint 1  runisomer  109
-C 1.8391604 -0.8164814 0.5559265
-H 1.5769146 -1.3097000 1.5445260
-H 2.8003316 -1.3607867 0.2661085
-C 0.8974716 0.1135095 -1.4612818
-H 0.2497987 0.1197441 -2.3621451
-C 0.8476226 -1.0625582 -0.5475906
-H 0.7848535 -1.9763518 -1.0625564
-C 1.4321252 1.1933083 -0.6354669
-H 1.4784205 2.2416750 -0.9024020
-C 1.9063613 0.7192222 0.5122502
-H 2.2790486 1.4304754 1.3930672
-C -0.6615245 0.1446359 1.2583263
-C -0.7889671 -1.0854387 0.4737279
-C -2.0552172 0.7014696 -0.4418878
-H -0.1758287 0.2721141 2.2008609
-H -0.5481843 -2.0520485 0.9700868
-H -2.7650329 1.1316905 -1.1360328
-C -1.3714075 1.1658603 0.6791438
-H -1.3392956 2.2275667 0.9022795
-C -2.0067565 -0.7897795 -0.4215938
-H -1.8237875 -1.2680681 -1.5074457
-H -2.9799940 -1.2213688 0.0325596
-22
--388.124284681 xinge    runpoint 2  runisomer  109
-C 1.83572 -0.811546 0.553777
-H 1.6274 -1.27559 1.53413
-H 2.7576 -1.32497 0.350773
-C 0.886275 0.116521 -1.47336
-H 0.240883 0.0921632 -2.22751
-C 0.837857 -1.0603 -0.545513
-H 0.756205 -2.05236 -1.07541
-C 1.4487 1.1864 -0.631733
-H 1.46444 2.32128 -0.895463
-C 1.90973 0.718795 0.51395
-H 2.27653 1.4687 1.36743
-C -0.656752 0.149606 1.26109
-C -0.784834 -1.08506 0.476573
-C -2.04459 0.71563 -0.441787
-H -0.183272 0.237492 2.20947
-H -0.535541 -2.04947 0.971725
-H -2.78033 1.13649 -1.1255
-C -1.37167 1.15096 0.678429
-H -1.32882 2.22353 0.869975
-C -2.01771 -0.796081 -0.428364
-H -1.84529 -1.28045 -1.57229
-H -2.95851 -1.27597 0.0327266
-22
--388.102286755     xinge                    runpoint      3     runisomer      109     340.782
-C 1.8323940 -0.8063673 0.5522884
-H 1.6725522 -1.2368599 1.5225318
-H 2.7256157 -1.2880755 0.4280306
-C 0.8769629 0.1188815 -1.4801278
-H 0.2108307 0.0708039 -2.1285744
-C 0.8274253 -1.0578947 -0.5452625
-H 0.7299027 -2.1206913 -1.0804398
-C 1.4641391 1.1810722 -0.6314918
-H 1.4493154 2.3800239 -0.8852433
-C 1.9141581 0.7186623 0.5191626
-H 2.2687336 1.4864640 1.3241260
-C -0.6516721 0.1525015 1.2643054
-C -0.7801393 -1.0837578 0.4799429
-C -2.0345312 0.7284797 -0.4416719
-H -0.1862443 0.2025897 2.2235545
-H -0.5308894 -2.0414574 0.9696950
-H -2.7914339 1.1488602 -1.1120996
-C -1.3731260 1.1381231 0.6759477
-H -1.3173236 2.2176539 0.8432485
-C -2.0278436 -0.8041389 -0.4369529
-H -1.8740478 -1.2818257 -1.6086707
-H -2.9257500 -1.3241941 0.0262684
-22
--388.061387555     xinge                    runpoint      4     runisomer      109     244.37
-C 1.8281161 -0.7999215 0.5513136
-H 1.7057584 -1.1978575 1.5195138
-H 2.7234871 -1.2601644 0.4903020
-C 0.8722699 0.1206651 -1.4790125
-H 0.1275934 0.0553952 -2.0956448
-C 0.8164717 -1.0563876 -0.5469677
-H 0.7075718 -2.1679791 -1.0727509
-C 1.4780348 1.1781089 -0.6350553
-H 1.4343773 2.4076698 -0.8704501
-C 1.9194725 0.7188368 0.5272999
-H 2.2576153 1.4848219 1.2686670
-C -0.6462099 0.1529370 1.2680635
-C -0.7750006 -1.0814314 0.4834373
-C -2.0256532 0.7393057 -0.4420135
-H -0.1856791 0.1690100 2.2416808
-H -0.5337652 -2.0300354 0.9652727
-H -2.7964023 1.1685563 -1.0948958
-C -1.3755125 1.1280478 0.6720688
-H -1.3049716 2.2093332 0.8231368
-C -2.0366447 -0.8136424 -0.4474267
-H -1.9084534 -1.2718765 -1.6141024
-H -2.8861025 -1.3649884 0.0144540
-22
--388.053933957     xinge                    runpoint      5     runisomer      109     220.477
-C 1.8226696 -0.7917953 0.5505719
-H 1.7223359 -1.1620658 1.5323858
-H 2.7580979 -1.2450936 0.5342809
-C 0.8707695 0.1217403 -1.4719608
-H 0.0080172 0.0480122 -2.1079389
-C 0.8052531 -1.0562869 -0.5503762
-H 0.6901775 -2.1878097 -1.0512981
-C 1.4901568 1.1776712 -0.6421724
-H 1.4209612 2.4007115 -0.8516668
-C 1.9251986 0.7190325 0.5371164
-H 2.2472140 1.4697704 1.2111396
-C -0.6403136 0.1507490 1.2725327
-C -0.7695831 -1.0779103 0.4866159
-C -2.0184834 0.7475398 -0.4431970
-H -0.1834696 0.1381912 2.2606371
-H -0.5430110 -2.0186984 0.9604151
-H -2.7941719 1.1952134 -1.0738738
-C -1.3784442 1.1211318 0.6672725
-H -1.2920739 2.1989969 0.8104326
-C -2.0435615 -0.8240775 -0.4597264
-H -1.9462512 -1.2516097 -1.5895268
-H -2.8458517 -1.3989362 0.0000793
-22
--388.064307044     xinge                    runpoint      6     runisomer      109     243.656
-C 1.8172174 -0.7825412 0.5501666
-H 1.7207113 -1.1306551 1.5610922
-H 2.8169585 -1.2377956 0.5597936
-C 0.8691870 0.1218570 -1.4620477
-H -0.1089683 0.0519630 -2.1323992
-C 0.7940428 -1.0577409 -0.5550810
-H 0.6782002 -2.1782324 -1.0172235
-C 1.5004198 1.1795225 -0.6521959
-H 1.4101414 2.3601760 -0.8306276
-C 1.9305685 0.7185074 0.5467662
-H 2.2440085 1.4535247 1.1662349
-C -0.6340323 0.1460098 1.2778283
-C -0.7640625 -1.0730499 0.4890511
-C -2.0133945 0.7527705 -0.4454634
-H -0.1816339 0.1114188 2.2769362
-H -0.5571365 -2.0113406 0.9571951
-H -2.7848666 1.2284294 -1.0500707
-C -1.3814511 1.1174192 0.6621089
-H -1.2790230 2.1881099 0.8056225
-C -2.0481027 -0.8347394 -0.4735393
-H -1.9845405 -1.2236431 -1.5403928
-H -2.8120057 -1.4279064 -0.0129268
-22
--388.065853229     xinge                    runpoint      7     runisomer      109     248.722
-C 1.8132715 -0.7730910 0.5507415
-H 1.7022888 -1.1028865 1.5980500
-H 2.8804368 -1.2310110 0.5678814
-C 0.8656003 0.1209762 -1.4510296
-H -0.2000307 0.0681180 -2.1516715
-C 0.7831073 -1.0605552 -0.5605806
-H 0.6716171 -2.1413535 -0.9733975
-C 1.5088354 1.1829764 -0.6642560
-H 1.4024999 2.2924524 -0.8101010
-C 1.9347249 0.7163301 0.5542946
-H 2.2551766 1.4507953 1.1487245
-C -0.6275500 0.1390102 1.2839166
-C -0.7585930 -1.0668705 0.4903918
-C -2.0105715 0.7547520 -0.4488788
-H -0.1816358 0.0896994 2.2881396
-H -0.5748116 -2.0106389 0.9569864
-H -2.7696985 1.2677593 -1.0253891
-C -1.3840365 1.1166464 0.6571262
-H -1.2662620 2.1787850 0.8088264
-C -2.0500065 -0.8447305 -0.4879107
-H -2.0197901 -1.1932912 -1.4800843
-H -2.7902026 -1.4537574 -0.0206625
-22
--388.059792903     xinge                    runpoint      8     runisomer      109     232.662
-C 1.8118126 -0.7642243 0.5530684
-H 1.6704878 -1.0776747 1.6328582
-H 2.9330566 -1.2201347 0.5604995
-C 0.8592738 0.1192427 -1.4397517
-H -0.2556161 0.0954896 -2.1590519
-C 0.7727416 -1.0640407 -0.5662057
-H 0.6696509 -2.0852804 -0.9249182
-C 1.5155126 1.1865867 -0.6773713
-H 1.3975586 2.2130465 -0.7940482
-C 1.9372080 0.7123974 0.5586214
-H 2.2834052 1.4665902 1.1632487
-C -0.6211773 0.1302202 1.2905909
-C -0.7532798 -1.0596738 0.4904218
-C -2.0100249 0.7534193 -0.4533372
-H -0.1840593 0.0736135 2.2935657
-H -0.5951809 -2.0166387 0.9597668
-H -2.7504814 1.3125289 -1.0021111
-C -1.3857392 1.1183372 0.6527981
-H -1.2542877 2.1730824 0.8197467
-C -2.0493558 -0.8530015 -0.5007464
-H -2.0484651 -1.1697977 -1.4340671
-H -2.7825749 -1.4766122 -0.0209288
-22
--388.046700542     xinge                    runpoint      9     runisomer      109     198.516
-C 1.8131943 -0.7564796 0.5576627
-H 1.6297330 -1.0545746 1.6567375
-H 2.9654874 -1.2033860 0.5403323
-C 0.8500079 0.1169035 -1.4286755
-H -0.2725305 0.1323120 -2.1522761
-C 0.7633192 -1.0666996 -0.5710233
-H 0.6703713 -2.0279847 -0.8799929
-C 1.5207273 1.1878010 -0.6905295
-H 1.3928368 2.1508297 -0.7874681
-C 1.9382352 0.7079435 0.5599423
-H 2.3238738 1.4902438 1.2004905
-C -0.6153025 0.1202366 1.2974897
-C -0.7481962 -1.0520398 0.4890660
-C -2.0116294 0.7489221 -0.4585893
-H -0.1885683 0.0632575 2.2944470
-H -0.6177640 -2.0266443 0.9640821
-H -2.7288504 1.3614174 -0.9822441
-C -1.3861870 1.1219223 0.6494666
-H -1.2436872 2.1721887 0.8376212
-C -2.0464817 -0.8586035 -0.5092850
-H -2.0686449 -1.1638674 -1.4333533
-H -2.7872573 -1.4942292 -0.0142234
-22
--388.032595697     xinge                    runpoint      10     runisomer      109     165.5
-C 1.8173443 -0.7502109 0.5646648
-H 1.5846853 -1.0339028 1.6643415
-H 2.9731007 -1.1808106 0.5104234
-C 0.8378096 0.1142570 -1.4181112
-H -0.2502950 0.1764544 -2.1309164
-C 0.7552646 -1.0662075 -0.5738988
-H 0.6708139 -1.9976841 -0.8491239
-C 1.5248843 1.1837400 -0.7028557
-H 1.3843206 2.1389514 -0.7946990
-C 1.9383580 0.7046203 0.5590283
-H 2.3683167 1.5062555 1.2460298
-C -0.6103420 0.1097197 1.3041602
-C -0.7434037 -1.0446936 0.4863586
-C -2.0151873 0.7416583 -0.4642888
-H -0.1940947 0.0582824 2.2936110
-H -0.6420887 -2.0365081 0.9676990
-H -2.7056029 1.4119630 -0.9670030
-C -1.3851374 1.1268427 0.6473169
-H -1.2351591 2.1758592 0.8611829
-C -2.0417991 -0.8614279 -0.5126474
-H -2.0803477 -1.1780210 -1.4851156
-H -2.7999091 -1.5031104 -0.0032102
-22
--388.039762880     xinge                    runpoint      11     runisomer      109     184.637
-C 1.8239222 -0.7455988 0.5738471
-H 1.5396719 -1.0165767 1.6539914
-H 2.9548674 -1.1537057 0.4739204
-C 0.8228367 0.1116374 -1.4082796
-H -0.1905976 0.2254917 -2.0959880
-C 0.7488721 -1.0609317 -0.5740092
-H 0.6689308 -2.0154132 -0.8390481
-C 1.5281459 1.1740646 -0.7138915
-H 1.3711946 2.1815314 -0.8162501
-C 1.9380815 0.7036182 0.5565993
-H 2.4095737 1.5040533 1.2880749
-C -0.6066774 0.0993304 1.3101447
-C -0.7389731 -1.0383276 0.4823914
-C -2.0204536 0.7322637 -0.4700299
-H -0.1992483 0.0580276 2.2945829
-H -0.6674231 -2.0423276 0.9684686
-H -2.6806339 1.4604286 -0.9567434
-C -1.3824852 1.1326007 0.6463818
-H -1.2294809 2.1824478 0.8887130
-C -2.0358065 -0.8623009 -0.5127571
-H -2.0835301 -1.2039852 -1.5630403
-H -2.8156606 -1.5001007 0.0085805
-22
--388.068450548     xinge                    runpoint      12     runisomer      109     254.613
-C 1.8323494 -0.7426136 0.5846481
-H 1.4982049 -1.0039874 1.6275779
-H 2.9134816 -1.1245980 0.4338460
-C 0.8055790 0.1094209 -1.3992010
-H -0.0994676 0.2768884 -2.0513996
-C 0.7440996 -1.0520463 -0.5713587
-H 0.6657215 -2.0704856 -0.8466041
-C 1.5302729 1.1614329 -0.7236044
-H 1.3578403 2.2483094 -0.8486760
-C 1.9377562 0.7055231 0.5531959
-H 2.4428708 1.4793307 1.3190131
-C -0.6046044 0.0896818 1.3151032
-C -0.7349821 -1.0334748 0.4772573
-C -2.0271185 0.7215363 -0.4753761
-H -0.2029174 0.0616795 2.3001477
-H -0.6927471 -2.0416363 0.9649452
-H -2.6534954 1.5023205 -0.9513263
-C -1.3782620 1.1387461 0.6465729
-H -1.2273924 2.1895295 0.9182041
-C -2.0289774 -0.8620814 -0.5118919
-H -2.0779993 -1.2323295 -1.6372144
-H -2.8303527 -1.4834023 0.0178298
-22
--388.088510510     xinge                    runpoint      13     runisomer      109     304.552
-C 1.8417202 -0.7409410 0.5962083
-H 1.4625404 -0.9979768 1.5905344
-H 2.8567586 -1.0976585 0.3926129
-C 0.7873415 0.1079174 -1.3903258
-H 0.0072845 0.3293535 -2.0079987
-C 0.7407026 -1.0423465 -0.5663894
-H 0.6635723 -2.1338452 -0.8636744
-C 1.5310269 1.1485918 -0.7320911
-H 1.3489807 2.3084030 -0.8876395
-C 1.9375894 0.7104303 0.5492084
-H 2.4655815 1.4324671 1.3346952
-C -0.6042862 0.0813102 1.3189124
-C -0.7315085 -1.0304535 0.4710210
-C -2.0347764 0.7103130 -0.4798850
-H -0.2048300 0.0683652 2.3109523
-H -0.7168726 -2.0339633 0.9566786
-H -2.6240941 1.5333602 -0.9506024
-C -1.3726149 1.1448472 0.6477159
-H -1.2294409 2.1947312 0.9476290
-C -2.0216297 -0.8612323 -0.5114258
-H -2.0641698 -1.2571715 -1.6895299
-H -2.8411879 -1.4529616 0.0221559
-22
--388.081508797     xinge                    runpoint      14     runisomer      109     287.357
-C 1.8506939 -0.7399270 0.6074986
-H 1.4333090 -1.0008175 1.5514371
-H 2.7991967 -1.0791439 0.3509587
-C 0.7707311 0.1069892 -1.3800080
-H 0.0986545 0.3866988 -1.9893900
-C 0.7383933 -1.0340821 -0.5594818
-H 0.6641170 -2.1826953 -0.8836766
-C 1.5303685 1.1371775 -0.7394113
-H 1.3472147 2.3441870 -0.9295962
-C 1.9376597 0.7180193 0.5448821
-H 2.4771192 1.3674364 1.3340547
-C -0.6057449 0.0746511 1.3216889
-C -0.7286138 -1.0293471 0.4637034
-C -2.0429324 0.6993642 -0.4831326
-H -0.2056922 0.0771661 2.3250771
-H -0.7386101 -2.0209902 0.9443000
-H -2.5930958 1.5504260 -0.9547314
-C -1.3657792 1.1504700 0.6495916
-H -1.2358733 2.1964255 0.9752212
-C -2.0139122 -0.8598937 -0.5120405
-H -2.0429745 -1.2754763 -1.7115267
-H -2.8470566 -1.4104742 0.0205377
-22
--388.057472833     xinge                    runpoint      15     runisomer      109     231.845
-C 1.8576830 -0.7386873 0.6175838
-H 1.4096737 -1.0148822 1.5202066
-H 2.7595523 -1.0764682 0.3070178
-C 0.7583086 0.1059930 -1.3662665
-H 0.1444895 0.4579958 -2.0230388
-C 0.7368589 -1.0285088 -0.5509118
-H 0.6680498 -2.2052312 -0.9025927
-C 1.5284156 1.1280082 -0.7455427
-H 1.3534590 2.3479844 -0.9719665
-C 1.9378786 0.7275632 0.5402595
-H 2.4794662 1.2916450 1.3197152
-C -0.6089001 0.0700324 1.3236964
-C -0.7263308 -1.0300052 0.4552954
-C -2.0510204 0.6893085 -0.4847409
-H -0.2068103 0.0871080 2.3389326
-H -0.7569443 -2.0063619 0.9294359
-H -2.5619696 1.5521607 -0.9643038
-C -1.3580509 1.1551748 0.6519723
-H -1.2465981 2.1940884 0.9996919
-C -2.0058039 -0.8580130 -0.5140843
-H -2.0155947 -1.2857997 -1.7002710
-H -2.8486800 -1.3591643 0.0134804
-22
--388.054485747     xinge                    runpoint      16     runisomer      109     223.107
-C 1.8616870 -0.7365500 0.6257725
-H 1.3906867 -1.0417496 1.5044043
-H 2.7496107 -1.0941807 0.2585925
-C 0.7493677 0.1053292 -1.3499885
-H 0.1535469 0.5392042 -2.1029188
-C 0.7357783 -1.0262423 -0.5408804
-H 0.6755253 -2.1970297 -0.9180708
-C 1.5253704 1.1214842 -0.7504081
-H 1.3677304 2.3178428 -1.0129254
-C 1.9379045 0.7379503 0.5350556
-H 2.4781997 1.2158975 1.2992605
-C -0.6136249 0.0676540 1.3252023
-C -0.7246662 -1.0320779 0.4458013
-C -2.0584421 0.6805721 -0.4843967
-H -0.2094983 0.0972125 2.3487877
-H -0.7711832 -1.9949535 0.9143818
-H -2.5328100 1.5392367 -0.9803442
-C -1.3497661 1.1585343 0.6546389
-H -1.2612313 2.1883238 1.0203455
-C -1.9971361 -0.8554232 -0.5177144
-H -1.9833527 -1.2877716 -1.6565451
-H -2.8485022 -1.3033779 0.0029228
-22
--388.070947502     xinge                    runpoint      17     runisomer      109     261.997
-C 1.8629772 -0.7335686 0.6315063
-H 1.3773429 -1.0809275 1.5055877
-H 2.7640246 -1.1297150 0.2083164
-C 0.7416645 0.1065505 -1.3342130
-H 0.1530380 0.6118144 -2.1969723
-C 0.7348445 -1.0274729 -0.5295515
-H 0.6863938 -2.1583926 -0.9288251
-C 1.5214355 1.1177094 -0.7539621
-H 1.3895347 2.2561050 -1.0512925
-C 1.9371358 0.7478662 0.5286496
-H 2.4825061 1.1526831 1.2849706
-C -0.6197875 0.0675705 1.3263719
-C -0.7236000 -1.0351399 0.4353011
-C -2.0646118 0.6733711 -0.4818676
-H -0.2145930 0.1066208 2.3520496
-H -0.7810106 -1.9913428 0.9014107
-H -2.5079868 1.5142286 -1.0042149
-C -1.3412832 1.1601767 0.6573926
-H -1.2791794 2.1805970 1.0370526
-C -1.9876460 -0.8518773 -0.5228072
-H -1.9476495 -1.2823674 -1.5854801
-H -2.8500024 -1.2478350 -0.0082885
-22
--388.082630477     xinge                    runpoint      18     runisomer      109     292.641
-C 1.8624474 -0.7304643 0.6344026
-H 1.3731672 -1.1291623 1.5190236
-H 2.7873246 -1.1751458 0.1633872
-C 0.7340044 0.1107057 -1.3211157
-H 0.1580760 0.6619530 -2.2812403
-C 0.7337889 -1.0319100 -0.5170848
-H 0.7002782 -2.0941416 -0.9347745
-C 1.5167852 1.1163597 -0.7562323
-H 1.4178762 2.1707004 -1.0870399
-C 1.9350529 0.7562528 0.5205847
-H 2.5009456 1.1112138 1.2876544
-C -0.6272637 0.0696806 1.3272160
-C -0.7230888 -1.0388651 0.4240192
-C -2.0690043 0.6677552 -0.4770332
-H -0.2221999 0.1147079 2.3479547
-H -0.7864134 -1.9978463 0.8918611
-H -2.4896360 1.4809021 -1.0372887
-C -1.3329700 1.1598511 0.6600585
-H -1.2997474 2.1726926 1.0500934
-C -1.9771279 -0.8470073 -0.5286075
-H -1.9097395 -1.2732553 -1.4995853
-H -2.8561558 -1.1966300 -0.0175163
-22
--388.084756189     xinge                    runpoint      19     runisomer      109     297.003
-C 1.8607465 -0.7281679 0.6344077
-H 1.3824430 -1.1811613 1.5369911
-H 2.8060145 -1.2220459 0.1306258
-C 0.7260437 0.1180194 -1.3116377
-H 0.1735258 0.6836780 -2.3439868
-C 0.7323843 -1.0385484 -0.5035485
-H 0.7165995 -2.0156493 -0.9381663
-C 1.5115867 1.1163642 -0.7571806
-H 1.4511950 2.0786265 -1.1229436
-C 1.9318246 0.7627149 0.5113846
-H 2.5340988 1.0929212 1.3068104
-C -0.6359332 0.0737345 1.3275944
-C -0.7230590 -1.0431511 0.4123550
-C -2.0712175 0.6637014 -0.4699572
-H -0.2316385 0.1211444 2.3377376
-H -0.7875612 -2.0133403 0.8855505
-H -2.4789992 1.4428170 -1.0801635
-C -1.3251870 1.1574868 0.6625026
-H -1.3222193 2.1660511 1.0598875
-C -1.9656518 -0.8401769 -0.5332856
-H -1.8699787 -1.2691104 -1.4227406
-H -2.8676437 -1.1525093 -0.0236005
-22
--388.072455213     xinge                    runpoint      20     runisomer      109     265.919
-C 1.8581639 -0.7274884 0.6317146
-H 1.4080212 -1.2311362 1.5523773
-H 2.8123862 -1.2638919 0.1139344
-C 0.7177367 0.1282002 -1.3060118
-H 0.2001091 0.6754820 -2.3800717
-C 0.7304303 -1.0454501 -0.4887275
-H 0.7347839 -1.9434020 -0.9455785
-C 1.5059984 1.1157528 -0.7564649
-H 1.4880319 2.0074365 -1.1668125
-C 1.9283307 0.7673538 0.5025054
-H 2.5740213 1.0934968 1.3308436
-C -0.6456677 0.0793542 1.3272645
-C -0.7233905 -1.0481016 0.4008445
-C -2.0710396 0.6612351 -0.4609867
-H -0.2415605 0.1258854 2.3243568
-H -0.7847998 -2.0338399 0.8810139
-H -2.4758340 1.4018246 -1.1315261
-C -1.3182740 1.1532520 0.6646489
-H -1.3458615 2.1612058 1.0667469
-C -1.9536829 -0.8305287 -0.5343032
-H -1.8270937 -1.2829166 -1.3854505
-H -2.8822818 -1.1169284 -0.0273126
-22
--388.056658354     xinge                    runpoint      21     runisomer      109     230.088
-C 1.8548316 -0.7289882 0.6266242
-H 1.4503354 -1.2740337 1.5604014
-H 2.8033695 -1.2962313 0.1144178
-C 0.7090735 0.1406802 -1.3041424
-H 0.2370627 0.6379646 -2.3874399
-C 0.7276944 -1.0501698 -0.4720913
-H 0.7548209 -1.9026134 -0.9677085
-C 1.5000535 1.1128398 -0.7536443
-H 1.5288308 1.9813768 -1.2281998
-C 1.9255764 0.7703685 0.4954858
-H 2.6109443 1.1076360 1.3466782
-C -0.6563057 0.0860545 1.3259785
-C -0.7239025 -1.0539035 0.3900724
-C -2.0684762 0.6604870 -0.4507915
-H -0.2502774 0.1291084 2.3116786
-H -0.7787317 -2.0543083 0.8763375
-H -2.4783343 1.3576748 -1.1874280
-C -1.3125446 1.1475671 0.6664844
-H -1.3698654 2.1576279 1.0707550
-C -1.9417722 -0.8179693 -0.5306955
-H -1.7807471 -1.3198392 -1.3988188
-H -2.8962502 -1.0906105 -0.0305274
-22
--388.065529482     xinge                    runpoint      22     runisomer      109     251.492
-C 1.8508761 -0.7329671 0.6194760
-H 1.5074588 -1.3061726 1.5589630
-H 2.7790833 -1.3163500 0.1309773
-C 0.7000319 0.1547098 -1.3057309
-H 0.2826519 0.5732640 -2.3664549
-C 0.7239017 -1.0514673 -0.4535447
-H 0.7772859 -1.9038912 -1.0101612
-C 1.4937482 1.1083738 -0.7492646
-H 1.5752204 1.9960613 -1.3049746
-C 1.9243117 0.7718872 0.4914420
-H 2.6377465 1.1310390 1.3455929
-C -0.6676072 0.0932749 1.3236105
-C -0.7243599 -1.0606991 0.3805751
-C -2.0637082 0.6616208 -0.4402860
-H -0.2563341 0.1311171 2.3030919
-H -0.7702611 -2.0703936 0.8699853
-H -2.4837564 1.3091922 -1.2418513
-C -1.3082838 1.1410714 0.6680450
-H -1.3932994 2.1540648 1.0718655
-C -1.9300839 -0.8039186 -0.5242072
-H -1.7354456 -1.3679382 -1.4422323
-H -2.9057433 -1.0739268 -0.0351250
-22
--388.089914417     xinge                    runpoint      23     runisomer      109     310.464
-C 1.8464305 -0.7394296 0.6106452
-H 1.5755282 -1.3255788 1.5486420
-H 2.7423990 -1.3232855 0.1604414
-C 0.6906817 0.1693660 -1.3101150
-H 0.3334426 0.4857966 -2.3220803
-C 0.7188802 -1.0502664 -0.4342240
-H 0.8016947 -1.9324451 -1.0640844
-C 1.4873241 1.1047890 -0.7449007
-H 1.6262095 2.0266613 -1.3820471
-C 1.9249659 0.7719817 0.4909566
-H 2.6506158 1.1604910 1.3237764
-C -0.6792163 0.1003982 1.3202825
-C -0.7245124 -1.0685104 0.3727720
-C -2.0570236 0.6646908 -0.4304743
-H -0.2591533 0.1322503 2.3000313
-H -0.7605249 -2.0794589 0.8612668
-H -2.4893424 1.2559221 -1.2883319
-C -1.3057426 1.1345392 0.6693888
-H -1.4151481 2.1491995 1.0701225
-C -1.9185645 -0.7901939 -0.5170703
-H -1.6973716 -1.4108600 -1.4897678
-H -2.9078734 -1.0669765 -0.0424833
-22
--388.101175293     xinge                    runpoint      24     runisomer      109     338.87
-C 1.8415387 -0.7480170 0.6005579
-H 1.6492955 -1.3321991 1.5326497
-H 2.6995728 -1.3184380 0.1972151
-C 0.6814073 0.1835055 -1.3157321
-H 0.3827087 0.3835961 -2.2699009
-C 0.7126129 -1.0481197 -0.4157844
-H 0.8259895 -1.9663068 -1.1143822
-C 1.4812054 1.1039961 -0.7419463
-H 1.6784547 2.0528002 -1.4448439
-C 1.9276341 0.7707159 0.4940462
-H 2.6487020 1.1937113 1.2815529
-C -0.6906599 0.1067851 1.3164036
-C -0.7241263 -1.0772061 0.3669265
-C -2.0487435 0.6695434 -0.4222939
-H -0.2593297 0.1328375 2.3013823
-H -0.7507683 -2.0810155 0.8505272
-H -2.4930293 1.1990695 -1.3216326
-C -1.3051327 1.1287775 0.6705667
-H -1.4344132 2.1423100 1.0658814
-C -1.9072111 -0.7781037 -0.5106895
-H -1.6705597 -1.4379088 -1.5258174
-H -2.9010617 -1.0695763 -0.0532937
-22
--388.090057846     xinge                    runpoint      25     runisomer      109     311.248
-C 1.8359853 -0.7579237 0.5897253
-H 1.7228475 -1.3278769 1.5165520
-H 2.6612859 -1.3065242 0.2329521
-C 0.6730124 0.1959290 -1.3195539
-H 0.4197930 0.2769204 -2.2426923
-C 0.7051607 -1.0460097 -0.3995043
-H 0.8477783 -1.9907132 -1.1498485
-C 1.4757883 1.1068622 -0.7411332
-H 1.7284429 2.0642001 -1.4848930
-C 1.9320389 0.7681236 0.5001203
-H 2.6342788 1.2296287 1.2231563
-C -0.7014003 0.1118158 1.3125638
-C -0.7230096 -1.0864836 0.3631510
-C -2.0391672 0.6758027 -0.4164971
-H -0.2583402 0.1332094 2.3042283
-H -0.7422128 -2.0768275 0.8391604
-H -2.4938179 1.1415637 -1.3388247
-C -1.3066082 1.1245151 0.6716139
-H -1.4502496 2.1337174 1.0599361
-C -1.8960659 -0.7684303 -0.5057858
-H -1.6566810 -1.4439463 -1.5434601
-H -2.8852111 -1.0812775 -0.0674791
-22
--388.068043007     xinge                    runpoint      26     runisomer      109     259.277
-C 1.8292689 -0.7679731 0.5787403
-H 1.7905626 -1.3157527 1.5071146
-H 2.6418046 -1.2952974 0.2575896
-C 0.6661088 0.2060696 -1.3186156
-H 0.4371170 0.1700663 -2.2729006
-C 0.6966181 -1.0443525 -0.3861066
-H 0.8650847 -1.9984981 -1.1646916
-C 1.4713986 1.1135479 -0.7426620
-H 1.7733640 2.0571318 -1.4985282
-C 1.9374800 0.7641363 0.5080100
-H 2.6133651 1.2691709 1.1568480
-C -0.7109270 0.1149499 1.3093674
-C -0.7210310 -1.0958747 0.3614287
-C -2.0285325 0.6829138 -0.4135639
-H -0.2578670 0.1336888 2.3053501
-H -0.7359389 -2.0706579 0.8294622
-H -2.4919647 1.0876713 -1.3398736
-C -1.3102437 1.1223048 0.6725575
-H -1.4620874 2.1249003 1.0535120
-C -1.8851464 -0.7615968 -0.5027265
-H -1.6558742 -1.4271716 -1.5405842
-H -2.8617087 -1.1013978 -0.0841731
-22
--388.063657813     xinge                    runpoint      27     runisomer      109     246.623
-C 1.8210789 -0.7770943 0.5681780
-H 1.8481506 -1.2989251 1.5096711
-H 2.6522551 -1.2912664 0.2631584
-C 0.6601573 0.2139405 -1.3138947
-H 0.4406368 0.0616998 -2.3476597
-C 0.6871145 -1.0432773 -0.3758881
-H 0.8764222 -1.9871500 -1.1568643
-C 1.4683345 1.1238162 -0.7463593
-H 1.8111701 2.0315909 -1.4851749
-C 1.9429059 0.7585297 0.5161760
-H 2.5952591 1.3157421 1.0936902
-C -0.7188580 0.1157995 1.3072742
-C -0.7181289 -1.1048113 0.3616647
-C -2.0169870 0.6901992 -0.4136427
-H -0.2591693 0.1345599 2.3025637
-H -0.7327735 -2.0673449 0.8241530
-H -2.4891140 1.0424689 -1.3279063
-C -1.3160140 1.1224448 0.6734418
-H -1.4696790 2.1182469 1.0481003
-C -1.8744154 -0.7577627 -0.5016804
-H -1.6672086 -1.3879637 -1.5180921
-H -2.8332414 -1.1290606 -0.1018059
-22
--388.074332478     xinge                    runpoint      28     runisomer      109     271.958
-C 1.8120799 -0.7849612 0.5584714
-H 1.8929717 -1.2790894 1.5251489
-H 2.6908757 -1.2937573 0.2480324
-C 0.6542145 0.2191184 -1.3086674
-H 0.4409648 -0.0429976 -2.4278667
-C 0.6768053 -1.0427536 -0.3688777
-H 0.8807404 -1.9571927 -1.1269004
-C 1.4668100 1.1370809 -0.7517720
-H 1.8407638 1.9906749 -1.4470638
-C 1.9473140 0.7511256 0.5232094
-H 2.5883549 1.3729313 1.0429236
-C -0.7250068 0.1141971 1.3065017
-C -0.7143186 -1.1127787 0.3637498
-C -2.0045682 0.6969393 -0.4165307
-H -0.2626808 0.1360084 2.2954564
-H -0.7332157 -2.0709839 0.8254706
-H -2.4882749 1.0111768 -1.3089514
-C -1.3237761 1.1249581 0.6743578
-H -1.4730600 2.1163895 1.0451515
-C -1.8638350 -0.7568076 -0.5025677
-H -1.6886032 -1.3290197 -1.4802614
-H -2.8032810 -1.1631628 -0.1183300
-22
--388.084016655     xinge                    runpoint      29     runisomer      109     296.26
-C 1.8038549 -0.7919188 0.5499755
-H 1.9236228 -1.2564503 1.5494047
-H 2.7437417 -1.2961698 0.2164400
-C 0.6477963 0.2210807 -1.3050708
-H 0.4440111 -0.1357668 -2.4878059
-C 0.6658462 -1.0425662 -0.3648816
-H 0.8775967 -1.9123209 -1.0780957
-C 1.4667842 1.1522424 -0.7581559
-H 1.8630088 1.9420065 -1.3904862
-C 1.9503172 0.7422659 0.5283465
-H 2.5938804 1.4388445 1.0067849
-C -0.7294131 0.1102224 1.3069895
-C -0.7096857 -1.1195028 0.3676295
-C -1.9912305 0.7024718 -0.4217720
-H -0.2678763 0.1380905 2.2855420
-H -0.7373876 -2.0828613 0.8341427
-H -2.4932260 0.9982196 -1.2904327
-C -1.3332773 1.1296430 0.6754774
-H -1.4724162 2.1212286 1.0456764
-C -1.8534807 -0.7582367 -0.5048224
-H -1.7163853 -1.2567072 -1.4372148
-H -2.7752013 -1.2022455 -0.1316504
-22
--388.083664906     xinge                    runpoint      30     runisomer      109     293.52
-C 1.7980255 -0.7983724 0.5430594
-H 1.9395746 -1.2308603 1.5754888
-H 2.7949178 -1.2922617 0.1746674
-C 0.6408436 0.2196695 -1.3039151
-H 0.4517685 -0.2104891 -2.5171595
-C 0.6543692 -1.0421293 -0.3633332
-H 0.8677443 -1.8612042 -1.0180550
-C 1.4677431 1.1674360 -0.7643113
-H 1.8828681 1.9005032 -1.3279786
-C 1.9521858 0.7329639 0.5314102
-H 2.6057243 1.5041849 0.9816377
-C -0.7323204 0.1041903 1.3084399
-C -0.7043821 -1.1250277 0.3733137
-C -1.9769734 0.7063154 -0.4289115
-H -0.2734064 0.1407303 2.2758903
-H -0.7449988 -2.1006433 0.8489624
-H -2.5068708 1.0060447 -1.2779480
-C -1.3441733 1.1361703 0.6770617
-H -1.4679645 2.1330379 1.0498912
-C -1.8436429 -0.7610920 -0.5070238
-H -1.7451932 -1.1825071 -1.4084741
-H -2.7512475 -1.2443177 -0.1402348
-22
--388.065660955     xinge                    runpoint      31     runisomer      109     248.596
-C 1.7956845 -0.8044612 0.5380193
-H 1.9411158 -1.2028553 1.5966364
-H 2.8327620 -1.2789839 0.1285970
-C 0.6335439 0.2150740 -1.3053571
-H 0.4644244 -0.2635023 -2.5133636
-C 0.6424163 -1.0402377 -0.3630855
-H 0.8540702 -1.8201325 -0.9606485
-C 1.4686107 1.1801197 -0.7686369
-H 1.9106644 1.8879310 -1.2773976
-C 1.9533638 0.7244397 0.5323751
-H 2.6163471 1.5574424 0.9631687
-C -0.7341087 0.0965981 1.3104380
-C -0.6986193 -1.1296295 0.3808125
-C -1.9620023 0.7082877 -0.4377666
-H -0.2775655 0.1437277 2.2701335
-H -0.7553375 -2.1195627 0.8673401
-H -2.5290863 1.0340962 -1.2720087
-C -1.3560570 1.1441631 0.6794391
-H -1.4599430 2.1501576 1.0571311
-C -1.8347501 -0.7642672 -0.5071407
-H -1.7696929 -1.1198548 -1.4195499
-H -2.7319417 -1.2867900 -0.1436648
-22
--388.046161641     xinge                    runpoint      32     runisomer      109     202.845
-C 1.7973310 -0.8100802 0.5349632
-H 1.9293880 -1.1739406 1.6081848
-H 2.8505069 -1.2559750 0.0830931
-C 0.6261850 0.2076681 -1.3093081
-H 0.4813606 -0.2926886 -2.4773124
-C 0.6299547 -1.0352303 -0.3626010
-H 0.8414002 -1.8108360 -0.9235169
-C 1.4684202 1.1883714 -0.7700972
-H 1.9547761 1.9187423 -1.2502522
-C 1.9541442 0.7176652 0.5311750
-H 2.6207009 1.5898919 0.9489215
-C -0.7351935 0.0880602 1.3126297
-C -0.6926474 -1.1336351 0.3900836
-C -1.9467811 0.7085747 -0.4484285
-H -0.2790269 0.1467758 2.2709687
-H -0.7673491 -2.1345323 0.8863412
-H -2.5560045 1.0786439 -1.2680013
-C -1.3684917 1.1532224 0.6829281
-H -1.4487063 2.1695363 1.0660856
-C -1.8271171 -0.7674528 -0.5044324
-H -1.7876692 -1.0734681 -1.4794262
-H -2.7163252 -1.3266542 -0.1427380
-22
--388.053086889     xinge                    runpoint      33     runisomer      109     218.619
-C 1.8029785 -0.8149709 0.5337368
-H 1.9063504 -1.1464137 1.6083632
-H 2.8451916 -1.2245223 0.0420535
-C 0.6190786 0.1979079 -1.3155117
-H 0.5014199 -0.2971869 -2.4125692
-C 0.6172219 -1.0263696 -0.3610465
-H 0.8322013 -1.8442151 -0.9150662
-C 1.4674413 1.1924615 -0.7691680
-H 2.0088805 1.9826516 -1.2404555
-C 1.9546426 0.7132303 0.5277204
-H 2.6166416 1.5969100 0.9381803
-C -0.7359290 0.0792481 1.3148756
-C -0.6867397 -1.1372725 0.4010210
-C -1.9318764 0.7076659 -0.4610078
-H -0.2775116 0.1494256 2.2788050
-H -0.7797709 -2.1417813 0.9035420
-H -2.5816322 1.1337483 -1.2595153
-C -1.3810477 1.1628924 0.6877491
-H -1.4348394 2.1877704 1.0752424
-C -1.8209348 -0.7712613 -0.5006422
-H -1.7994561 -1.0377733 -1.5668186
-H -2.7027852 -1.3608743 -0.1391135
-22
--388.075120413     xinge                    runpoint      34     runisomer      109     271.793
-C 1.8122368 -0.8187805 0.5339089
-H 1.8746399 -1.1230748 1.5984968
-H 2.8170728 -1.1870110 0.0084131
-C 0.6125533 0.1864091 -1.3233288
-H 0.5227425 -0.2784913 -2.3276851
-C 0.6050061 -1.0150153 -0.3590247
-H 0.8229204 -1.9066583 -0.9260553
-C 1.4667229 1.1938900 -0.7669379
-H 2.0576131 2.0563537 -1.2350747
-C 1.9548503 0.7113712 0.5219330
-H 2.6043659 1.5777005 0.9314098
-C -0.7365722 0.0708427 1.3172877
-C -0.6811952 -1.1406048 0.4134405
-C -1.9177557 0.7062028 -0.4753965
-H -0.2739398 0.1510696 2.2914990
-H -0.7913029 -2.1396493 0.9175091
-H -2.6002057 1.1927607 -1.2417275
-C -1.3933321 1.1726197 0.6939509
-H -1.4191754 2.2021157 1.0833124
-C -1.8163862 -0.7762405 -0.4980676
-H -1.8053984 -1.0077303 -1.6531459
-H -2.6899146 -1.3868724 -0.1347971
-22
--388.084714439     xinge                    runpoint      35     runisomer      109     295.54
-C 1.8243081 -0.8210744 0.5348279
-H 1.8373133 -1.1069241 1.5827932
-H 2.7700086 -1.1469214 -0.0163195
-C 0.6069802 0.1742145 -1.3311639
-H 0.5424382 -0.2437167 -2.2424806
-C 0.5942418 -1.0033552 -0.3575457
-H 0.8083800 -1.9747291 -0.9418747
-C 1.4670422 1.1938439 -0.7641491
-H 2.0890237 2.1215307 -1.2257324
-C 1.9546339 0.7119665 0.5137454
-H 2.5862787 1.5352842 0.9301181
-C -0.7373083 0.0634915 1.3201383
-C -0.6763135 -1.1435087 0.4270475
-C -1.9046810 0.7048290 -0.4911958
-H -0.2699460 0.1510156 2.3054105
-H -0.8007903 -2.1288365 0.9279994
-H -2.6077013 1.2496094 -1.2128383
-C -1.4050000 1.1817404 0.7013972
-H -1.4027063 2.2111243 1.0895241
-C -1.8135748 -0.7825160 -0.4981245
-H -1.8056056 -0.9822789 -1.7196875
-H -2.6771806 -1.4029950 -0.1315957
-22
--388.071217409     xinge                    runpoint      36     runisomer      109     261.191
-C 1.8379387 -0.8213270 0.5358436
-H 1.7974702 -1.1007189 1.5671975
-H 2.7127189 -1.1091434 -0.0332478
-C 0.6027557 0.1630769 -1.3358018
-H 0.5567741 -0.2092468 -2.1954896
-C 0.5856097 -0.9930571 -0.3571985
-H 0.7858685 -2.0309764 -0.9528761
-C 1.4687046 1.1929573 -0.7611672
-H 2.0971074 2.1679821 -1.2090908
-C 1.9536943 0.7144684 0.5030669
-H 2.5674272 1.4770348 0.9372109
-C -0.7382967 0.0577660 1.3237185
-C -0.6723661 -1.1456820 0.4414156
-C -1.8926873 0.7040814 -0.5077513
-H -0.2671684 0.1486588 2.3169473
-H -0.8074027 -2.1123778 0.9359962
-H -2.6023802 1.2996232 -1.1740491
-C -1.4157533 1.1895048 0.7098036
-H -1.3864368 2.2148479 1.0937307
-C -1.8124534 -0.7899097 -0.5014077
-H -1.8002863 -0.9624448 -1.7573188
-H -2.6652605 -1.4088077 -0.1307079
-22
--388.045766851     xinge                    runpoint      37     runisomer      109     201.303
-C 1.8514048 -0.8189640 0.5366905
-H 1.7579491 -1.1063012 1.5568841
-H 2.6596792 -1.0800624 -0.0476713
-C 0.6000936 0.1546775 -1.3339227
-H 0.5633835 -0.1916831 -2.2261260
-C 0.5794841 -0.9851125 -0.3581711
-H 0.7551317 -2.0658656 -0.9546178
-C 1.4717347 1.1915733 -0.7581703
-H 2.0798607 2.1909774 -1.1846385
-C 1.9515495 0.7178939 0.4897755
-H 2.5555534 1.4143780 0.9573684
-C -0.7397071 0.0541225 1.3282352
-C -0.6695631 -1.1466668 0.4560135
-C -1.8816083 0.7043159 -0.5242332
-H -0.2667103 0.1436545 2.3237502
-H -0.8107471 -2.0952041 0.9435121
-H -2.5848972 1.3400852 -1.1290569
-C -1.4253322 1.1951482 0.7188068
-H -1.3712470 2.2146517 1.0963458
-C -1.8128110 -0.7980722 -0.5080596
-H -1.7897751 -0.9498593 -1.7625893
-H -2.6560354 -1.4051389 -0.1325212
-22
--388.044220020     xinge                    runpoint      38     runisomer      109     195.884
-C 1.8628066 -0.8135207 0.5376910
-H 1.7213694 -1.1238846 1.5534615
-H 2.6278789 -1.0663353 -0.0683677
-C 0.5988194 0.1487442 -1.3267363
-H 0.5634596 -0.1851661 -2.3205084
-C 0.5759931 -0.9801012 -0.3604259
-H 0.7173469 -2.0751174 -0.9456619
-C 1.4760023 1.1899386 -0.7552571
-H 2.0377573 2.1893517 -1.1534422
-C 1.9477874 0.7211715 0.4738737
-H 2.5582896 1.3586246 0.9955283
-C -0.7417274 0.0528750 1.3337522
-C -0.6680589 -1.1459467 0.4702797
-C -1.8710996 0.7056559 -0.5397233
-H -0.2688869 0.1360282 2.3252554
-H -0.8108041 -2.0828969 0.9529596
-H -2.5582608 1.3706632 -1.0834331
-C -1.4335159 1.1979709 0.7280299
-H -1.3578186 2.2126348 1.0981174
-C -1.8143137 -0.8065492 -0.5179646
-H -1.7744518 -0.9462388 -1.7356096
-H -2.6522465 -1.3938417 -0.1366347
-22
--388.063037126     xinge                    runpoint      39     runisomer      109     242.106
-C 1.8709212 -0.8049571 0.5392294
-H 1.6903592 -1.1517624 1.5543394
-H 2.6265960 -1.0716421 -0.1006009
-C 0.5986033 0.1441673 -1.3183321
-H 0.5593962 -0.1742779 -2.4309178
-C 0.5750712 -0.9783523 -0.3638077
-H 0.6745040 -2.0578506 -0.9263127
-C 1.4811930 1.1881706 -0.7525225
-H 1.9734720 2.1655318 -1.1179624
-C 1.9426131 0.7237648 0.4559418
-H 2.5767803 1.3136699 1.0517949
-C -0.7445623 0.0541683 1.3401844
-C -0.6679789 -1.1431230 0.4837363
-C -1.8606761 0.7079656 -0.5533110
-H -0.2731896 0.1262057 2.3227641
-H -0.8076547 -2.0795079 0.9660668
-H -2.5274837 1.3935822 -1.0438066
-C -1.4401234 1.1974482 0.7371442
-H -1.3466683 2.2107567 1.0997889
-C -1.8165707 -0.8148486 -0.5307111
-H -1.7546350 -0.9533195 -1.6803050
-H -2.6567543 -1.3772115 -0.1421276
-22
--388.081048841     xinge                    runpoint      40     runisomer      109     287.995
-C 1.8758222 -0.7938667 0.5409756
-H 1.6674607 -1.1866308 1.5546621
-H 2.6500409 -1.0940069 -0.1387900
-C 0.5991618 0.1405178 -1.3115398
-H 0.5529678 -0.1520387 -2.5242295
-C 0.5764985 -0.9799153 -0.3680700
-H 0.6291978 -2.0165339 -0.8984947
-C 1.4866890 1.1860188 -0.7500646
-H 1.8926258 2.1276989 -1.0826148
-C 1.9370746 0.7257810 0.4374357
-H 2.6031914 1.2750612 1.1178982
-C -0.7484123 0.0579749 1.3473153
-C -0.6694526 -1.1380961 0.4960949
-C -1.8498013 0.7109056 -0.5642272
-H -0.2784428 0.1149668 2.3190918
-H -0.8011693 -2.0854672 0.9828497
-H -2.4984274 1.4129362 -1.0165919
-C -1.4450165 1.1933206 0.7459011
-H -1.3382576 2.2099581 1.1017710
-C -1.8192532 -0.8224914 -0.5453040
-H -1.7303410 -0.9730820 -1.6071875
-H -2.6713942 -1.3571514 -0.1481185
-22
--388.086984783     xinge                    runpoint      41     runisomer      109     301.801
-C 1.8783229 -0.7812938 0.5420579
-H 1.6547380 -1.2242949 1.5497125
-H 2.6843496 -1.1274311 -0.1708458
-C 0.6002683 0.1378438 -1.3076282
-H 0.5453082 -0.1179301 -2.5851693
-C 0.5799513 -0.9843394 -0.3728102
-H 0.5845083 -1.9588558 -0.8665843
-C 1.4915028 1.1825227 -0.7478844
-H 1.8043676 2.0933639 -1.0546050
-C 1.9325404 0.7274139 0.4202814
-H 2.6266380 1.2371005 1.1813815
-C -0.7534329 0.0641016 1.3548696
-C -0.6726120 -1.1311062 0.5072841
-C -1.8380631 0.7140948 -0.5720054
-H -0.2831947 0.1033009 2.3177239
-H -0.7910021 -2.0972947 1.0015032
-H -2.4756201 1.4325788 -1.0062818
-C -1.4481159 1.1856464 0.7541350
-H -1.3331102 2.2097157 1.1039822
-C -1.8222568 -0.8289836 -0.5597141
-H -1.7005600 -1.0084982 -1.5379042
-H -2.6959183 -1.3345366 -0.1544492
-22
--388.073260227     xinge                    runpoint      42     runisomer      109     268.674
-C 1.8791880 -0.7683955 0.5416617
-H 1.6534210 -1.2604222 1.5363735
-H 2.7173195 -1.1652692 -0.1866722
-C 0.6017345 0.1362806 -1.3070264
-H 0.5370860 -0.0737903 -2.6077607
-C 0.5850676 -0.9903460 -0.3773440
-H 0.5434208 -1.9010075 -0.8388697
-C 1.4945508 1.1761150 -0.7458989
-H 1.7184707 2.0876764 -1.0427250
-C 1.9301659 0.7286155 0.4062712
-H 2.6389952 1.1973791 1.2316215
-C -0.7596763 0.0722009 1.3626307
-C -0.6775450 -1.1225999 0.5173782
-C -1.8253410 0.7173124 -0.5766031
-H -0.2863363 0.0922450 2.3215222
-H -0.7769248 -2.1093816 1.0193117
-H -2.4600800 1.4534595 -1.0140875
-C -1.4494132 1.1747838 0.7617319
-H -1.3318103 2.2083033 1.1059615
-C -1.8258239 -0.8337307 -0.5710256
-H -1.6623520 -1.0643404 -1.5031389
-H -2.7277760 -1.3092791 -0.1619869
-22
--388.058450081     xinge                    runpoint      43     runisomer      109     235.065
-C 1.8789141 -0.7562569 0.5392463
-H 1.6637113 -1.2912238 1.5137187
-H 2.7413384 -1.2019518 -0.1810900
-C 0.6034057 0.1358812 -1.3097601
-H 0.5286041 -0.0220831 -2.5903484
-C 0.5915727 -0.9958149 -0.3807029
-H 0.5074190 -1.8676596 -0.8274349
-C 1.4953211 1.1662243 -0.7444110
-H 1.6379702 2.1240275 -1.0506718
-C 1.9307433 0.7291709 0.3967822
-H 2.6361601 1.1565806 1.2620680
-C -0.7670273 0.0817818 1.3705572
-C -0.6842491 -1.1130560 0.5265078
-C -1.8118221 0.7205702 -0.5783799
-H -0.2877099 0.0827891 2.3314708
-H -0.7591569 -2.1162714 1.0337792
-H -2.4490261 1.4727532 -1.0378636
-C -1.4490004 1.1613472 0.7685854
-H -1.3348991 2.2035700 1.1071598
-C -1.8302638 -0.8362953 -0.5776267
-H -1.6135655 -1.1434943 -1.5174310
-H -2.7630543 -1.2809844 -0.1721798
-22
--388.069198676     xinge                    runpoint      44     runisomer      109     260.589
-C 1.8778193 -0.7458107 0.5344875
-H 1.6847055 -1.3140018 1.4831487
-H 2.7525833 -1.2332592 -0.1531055
-C 0.6051616 0.1366025 -1.3155787
-H 0.5197525 0.0344775 -2.5343902
-C 0.5992943 -0.9990282 -0.3822170
-H 0.4760514 -1.8774998 -0.8410133
-C 1.4939061 1.1546946 -0.7444105
-H 1.5595495 2.1866158 -1.0720268
-C 1.9346911 0.7288592 0.3926700
-H 2.6173857 1.1172023 1.2701096
-C -0.7751849 0.0922197 1.3788330
-C -0.6926065 -1.1028755 0.5347816
-C -1.7978526 0.7240082 -0.5779450
-H -0.2883131 0.0758766 2.3462643
-H -0.7384847 -2.1141413 1.0433214
-H -2.4377318 1.4856196 -1.0732701
-C -1.4470863 1.1461337 0.7745560
-H -1.3427342 2.1938318 1.1072404
-C -1.8353361 -0.8370737 -0.5809384
-H -1.5591091 -1.2388745 -1.5597972
-H -2.7977590 -1.2495762 -0.1863125
-22
--388.093840584     xinge                    runpoint      45     runisomer      109     321.382
-C 1.8761361 -0.7377783 0.5272175
-H 1.7143928 -1.3275232 1.4483369
-H 2.7500550 -1.2562678 -0.1048740
-C 0.6069549 0.1383847 -1.3237995
-H 0.5097317 0.0927663 -2.4466024
-C 0.6078839 -1.0003877 -0.3823546
-H 0.4502307 -1.9233671 -0.8749438
-C 1.4903649 1.1441523 -0.7468484
-H 1.4820131 2.2486387 -1.0967979
-C 1.9420085 0.7275636 0.3940979
-H 2.5849312 1.0829242 1.2570592
-C -0.7837002 0.1027692 1.3878086
-C -0.7023951 -1.0923518 0.5422201
-C -1.7837705 0.7277197 -0.5759970
-H -0.2899066 0.0724046 2.3630485
-H -0.7161779 -2.1014058 1.0475217
-H -2.4217111 1.4876817 -1.1152262
-C -1.4440001 1.1300593 0.7794503
-H -1.3554079 2.1785229 1.1062510
-C -1.8403992 -0.8370031 -0.5831630
-H -1.5082878 -1.3368864 -1.6007638
-H -2.8285801 -1.2155222 -0.2051701
-22
--388.108695998     xinge                    runpoint      46     runisomer      109     358.201
-C 1.8740203 -0.7325966 0.5174123
-H 1.7497382 -1.3321518 1.4149460
-H 2.7354215 -1.2695636 -0.0413164
-C 0.6088750 0.1411750 -1.3327576
-H 0.4962546 0.1492657 -2.3455208
-C 0.6167331 -1.0016095 -0.3823287
-H 0.4334703 -1.9819114 -0.9158696
-C 1.4846701 1.1363194 -0.7519601
-H 1.4076081 2.2914554 -1.1178034
-C 1.9521526 0.7252589 0.4002946
-H 2.5446543 1.0587241 1.2293419
-C -0.7920501 0.1126009 1.3978755
-C -0.7133098 -1.0816619 0.5487325
-C -1.7698141 0.7316461 -0.5732151
-H -0.2943224 0.0731432 2.3787765
-H -0.6937633 -2.0788904 1.0471513
-H -2.3979390 1.4765167 -1.1589990
-C -1.4401739 1.1140813 0.7830118
-H -1.3727457 2.1585145 1.1046794
-C -1.8448894 -0.8368311 -0.5855523
-H -1.4685336 -1.4259032 -1.6229520
-H -2.8533035 -1.1798313 -0.2289193
-22
--388.099621846     xinge                    runpoint      47     runisomer      109     334.321
-C 1.8714691 -0.7303534 0.5052666
-H 1.7869813 -1.3295133 1.3897439
-H 2.7136502 -1.2738892 0.0298572
-C 0.6112868 0.1448060 -1.3390370
-H 0.4738105 0.2016518 -2.2705335
-C 0.6252464 -1.0040346 -0.3832113
-H 0.4289420 -2.0336772 -0.9522969
-C 1.4769154 1.1319172 -0.7592689
-H 1.3395877 2.3062390 -1.1312604
-C 1.9639437 0.7218687 0.4094128
-H 2.5069964 1.0513678 1.2004515
-C -0.7997265 0.1208761 1.4093448
-C -0.7250121 -1.0708597 0.5541519
-C -1.7561034 0.7355456 -0.5701877
-H -0.3028419 0.0786045 2.3913938
-H -0.6727339 -2.0498121 1.0440534
-H -2.3652018 1.4520899 -1.2008876
-C -1.4361012 1.0991277 0.7849453
-H -1.3943704 2.1360701 1.1033856
-C -1.8484028 -0.8369457 -0.5885355
-H -1.4440004 -1.4983635 -1.6196423
-H -2.8710680 -1.1439236 -0.2570353
-22
--388.071483940     xinge                    runpoint      48     runisomer      109     267.974
-C 1.8682186 -0.7307498 0.4913208
-H 1.8221362 -1.3214518 1.3787682
-H 2.6937515 -1.2729657 0.0985535
-C 0.6148145 0.1487636 -1.3387209
-H 0.4336403 0.2516976 -2.2674652
-C 0.6329973 -1.0082784 -0.3856800
-H 0.4380220 -2.0678359 -0.9774182
-C 1.4673698 1.1310665 -0.7678799
-H 1.2808955 2.2904929 -1.1356341
-C 1.9757933 0.7171864 0.4188670
-H 2.4851337 1.0687609 1.1891191
-C -0.8063232 0.1268463 1.4223534
-C -0.7371746 -1.0598855 0.5582925
-C -1.7426458 0.7390152 -0.5673625
-H -0.3158322 0.0889263 2.4005182
-H -0.6542825 -2.0193730 1.0408555
-H -2.3240755 1.4166866 -1.2387114
-C -1.4322714 1.0860177 0.7849612
-H -1.4198059 2.1143925 1.1034266
-C -1.8506152 -0.8374865 -0.5921585
-H -1.4364458 -1.5496322 -1.5897157
-H -2.8823999 -1.1094240 -0.2883130
-22
--388.064479621     xinge                    runpoint      49     runisomer      109     250.387
-C 1.8638014 -0.7332392 0.4764789
-H 1.8515082 -1.3086714 1.3849588
-H 2.6875079 -1.2730968 0.1544121
-C 0.6194492 0.1525914 -1.3324582
-H 0.3739290 0.3005048 -2.3294221
-C 0.6397266 -1.0145119 -0.3900779
-H 0.4605403 -2.0795516 -0.9878929
-C 1.4564373 1.1335693 -0.7767654
-H 1.2337483 2.2461301 -1.1309043
-C 1.9865721 0.7112040 0.4266677
-H 2.4860104 1.1149500 1.2063404
-C -0.8116148 0.1299741 1.4367927
-C -0.7495132 -1.0486525 0.5610417
-C -1.7293416 0.7415253 -0.5650114
-H -0.3326112 0.1038053 2.4076573
-H -0.6391782 -1.9934863 1.0403149
-H -2.2767682 1.3746253 -1.2721954
-C -1.4290950 1.0754009 0.7828615
-H -1.4485715 2.0967253 1.1057446
-C -1.8512368 -0.8384577 -0.5962946
-H -1.4460125 -1.5770261 -1.5350509
-H -2.8889996 -1.0779068 -0.3209823
-22
--388.084166846     xinge                    runpoint      50     runisomer      109     296.299
-C 1.8579919 -0.7373955 0.4617955
-H 1.8720810 -1.2902033 1.4066650
-H 2.7036155 -1.2795969 0.1907091
-C 0.6241646 0.1563257 -1.3244415
-H 0.3044835 0.3430819 -2.4086088
-C 0.6453073 -1.0226569 -0.3965116
-H 0.4951876 -2.0678096 -0.9827520
-C 1.4446061 1.1389057 -0.7849126
-H 1.1992306 2.1801086 -1.1186288
-C 1.9963183 0.7046829 0.4326297
-H 2.5029298 1.1834502 1.2428010
-C -0.8156161 0.1300308 1.4522743
-C -0.7617710 -1.0372151 0.5624510
-C -1.7160077 0.7424914 -0.5632331
-H -0.3515942 0.1225404 2.4159346
-H -0.6279162 -1.9766041 1.0442708
-H -2.2266772 1.3316126 -1.3030560
-C -1.4268397 1.0677415 0.7786329
-H -1.4801794 2.0852203 1.1107963
-C -1.8500683 -0.8397562 -0.6006605
-H -1.4712547 -1.5798675 -1.4601736
-H -2.8932130 -1.0506068 -0.3529000
-22
--388.098395156     xinge                    runpoint      51     runisomer      109     332.19
-C 1.8513608 -0.7432581 0.4482049
-H 1.8818140 -1.2643137 1.4381749
-H 2.7406599 -1.2922806 0.2066588
-C 0.6278806 0.1599859 -1.3176740
-H 0.2359957 0.3745357 -2.4713023
-C 0.6497224 -1.0323595 -0.4049031
-H 0.5396184 -2.0352329 -0.9632910
-C 1.4324812 1.1459393 -0.7912991
-H 1.1762548 2.1074162 -1.1028463
-C 2.0056047 0.6989292 0.4375203
-H 2.5232689 1.2602637 1.2792923
-C -0.8185624 0.1271319 1.4681677
-C -0.7736876 -1.0259292 0.5627989
-C -1.7024524 0.7413807 -0.5620368
-H -0.3708026 0.1441525 2.4291225
-H -0.6210790 -1.9697850 1.0527068
-H -2.1774244 1.2935005 -1.3342414
-C -1.4256025 1.0633326 0.7725123
-H -1.5140225 2.0801205 1.1182580
-C -1.8471387 -0.8410533 -0.6046607
-H -1.5083189 -1.5611533 -1.3738382
-H -2.8972416 -1.0281451 -0.3818058
-22
--388.093778909     xinge                    runpoint      52     runisomer      109     319.312
-C 1.8451445 -0.7511429 0.4364631
-H 1.8798466 -1.2299505 1.4718529
-H 2.7880568 -1.3061732 0.2055019
-C 0.6298752 0.1633812 -1.3134819
-H 0.1755008 0.3926684 -2.5030276
-C 0.6530797 -1.0428114 -0.4149073
-H 0.5903988 -1.9899083 -0.9340504
-C 1.4208784 1.1526107 -0.7947850
-H 1.1600503 2.0538653 -1.0910650
-C 2.0147682 0.6951146 0.4418318
-H 2.5377274 1.3320278 1.3012910
-C -0.8208221 0.1217009 1.4837646
-C -0.7849723 -1.0154477 0.5625587
-C -1.6885866 0.7378565 -0.5615031
-H -0.3887226 0.1675098 2.4499157
-H -0.6195434 -1.9705916 1.0637129
-H -2.1314953 1.2645792 -1.3680283
-C -1.4253291 1.0623037 0.7649944
-H -1.5492425 2.0797831 1.1269931
-C -1.8429177 -0.8414616 -0.6070727
-H -1.5493586 -1.5315373 -1.2924152
-H -2.9023663 -1.0104206 -0.4055916
-22
--388.068069123     xinge                    runpoint      53     runisomer      109     254.791
-C 1.8406115 -0.7611863 0.4271761
-H 1.8664876 -1.1876230 1.5004244
-H 2.8332440 -1.3159462 0.1915525
-C 0.6297220 0.1662293 -1.3123264
-H 0.1272397 0.3970126 -2.4991004
-C 0.6555931 -1.0524792 -0.4257578
-H 0.6433951 -1.9483854 -0.9043682
-C 1.4106971 1.1566097 -0.7943109
-H 1.1435994 2.0476773 -1.0917998
-C 2.0237988 0.6939710 0.4455700
-H 2.5417849 1.3894477 1.3017548
-C -0.8227754 0.1143908 1.4984757
-C -0.7953160 -1.0065700 0.5622741
-C -1.6745012 0.7318738 -0.5619430
-H -0.4050816 0.1913145 2.4781977
-H -0.6243076 -1.9748325 1.0743971
-H -2.0893681 1.2463776 -1.4039891
-C -1.4258581 1.0646143 0.7567592
-H -1.5846935 2.0815352 1.1353184
-C -1.8383861 -0.8392020 -0.6058694
-H -1.5821248 -1.5130650 -1.2417001
-H -2.9085712 -0.9967629 -0.4225426
-22
--388.042372667     xinge                    runpoint      54     runisomer      109     193.448
-C 1.8386576 -0.7731293 0.4207629
-H 1.8429928 -1.1394941 1.5185123
-H 2.8664716 -1.3184026 0.1688761
-C 0.6271814 0.1682549 -1.3142821
-H 0.0938392 0.3879151 -2.4591515
-C 0.6574590 -1.0592284 -0.4363267
-H 0.6952762 -1.9343740 -0.8873769
-C 1.4022728 1.1575877 -0.7895991
-H 1.1254730 2.0931014 -1.1061042
-C 2.0324924 0.6957888 0.4484568
-H 2.5341889 1.4271269 1.2789074
-C -0.8247377 0.1059938 1.5119432
-C -0.8044323 -1.0000498 0.5624284
-C -1.6604212 0.7236761 -0.5638849
-H -0.4209196 0.2140023 2.5106491
-H -0.6361345 -1.9785807 1.0819859
-H -2.0499182 1.2378584 -1.4386731
-C -1.4269730 1.0700394 0.7485482
-H -1.6190781 2.0828200 1.1414608
-C -1.8344701 -0.8325632 -0.5993178
-H -1.5966268 -1.5275225 -1.2437624
-H -2.9147928 -0.9862673 -0.4314684
-22
--388.049113246     xinge                    runpoint      55     runisomer      109     208.841
-C 1.8397499 -0.7863747 0.4173933
-H 1.8112874 -1.0890237 1.5234450
-H 2.8817497 -1.3125381 0.1410786
-C 0.6221740 0.1692541 -1.3191556
-H 0.0765636 0.3662890 -2.3858259
-C 0.6587549 -1.0617059 -0.4458624
-H 0.7447335 -1.9626008 -0.8911551
-C 1.3951952 1.1575565 -0.7812983
-H 1.1120024 2.1654198 -1.1256875
-C 2.0405437 0.7004980 0.4500663
-H 2.5158974 1.4430318 1.2346116
-C -0.8269677 0.0973502 1.5239944
-C -0.8120817 -0.9964625 0.5633864
-C -1.6465982 0.7137224 -0.5678658
-H -0.4378818 0.2337561 2.5421274
-H -0.6552687 -1.9793885 1.0845331
-H -2.0116517 1.2366383 -1.4673003
-C -1.4284358 1.0781708 0.7410274
-H -1.6511637 2.0820765 1.1440032
-C -1.8311580 -0.8222787 -0.5881392
-H -1.5952672 -1.5683201 -1.2916119
-H -2.9194599 -0.9781231 -0.4317401
-22
--388.076793502     xinge                    runpoint      56     runisomer      109     276.083
-C 1.8439738 -0.8001213 0.4169279
-H 1.7736992 -1.0404641 1.5156490
-H 2.8765257 -1.2989904 0.1113687
-C 0.6149088 0.1691126 -1.3262870
-H 0.0740903 0.3340584 -2.2868118
-C 0.6596391 -1.0608024 -0.4546825
-H 0.7900562 -2.0217098 -0.9104764
-C 1.3889528 1.1586129 -0.7702572
-H 1.1093537 2.2373030 -1.1414796
-C 2.0475527 0.7076850 0.4497974
-H 2.4900637 1.4389471 1.1743718
-C -0.8297014 0.0892587 1.5345162
-C -0.8180955 -0.9961275 0.5653762
-C -1.6332076 0.7025968 -0.5742060
-H -0.4573565 0.2487443 2.5677090
-H -0.6813169 -1.9767508 1.0812307
-H -1.9736800 1.2401792 -1.4858816
-C -1.4300099 1.0884225 0.7346747
-H -1.6799988 2.0791804 1.1421757
-C -1.8279598 -0.8107313 -0.5746664
-H -1.5870085 -1.6098120 -1.3590861
-H -2.9208114 -0.9718123 -0.4233792
-22
--388.092645251     xinge                    runpoint      57     runisomer      109     315.437
-C 1.8510481 -0.8134843 0.4188951
-H 1.7326454 -0.9982812 1.4987331
-H 2.8516713 -1.2797889 0.0824718
-C 0.6062118 0.1677177 -1.3340082
-H 0.0786277 0.2952290 -2.1808719
-C 0.6604901 -1.0585231 -0.4635317
-H 0.8275860 -2.0873746 -0.9342962
-C 1.3832173 1.1618392 -0.7571783
-H 1.1199946 2.2917803 -1.1479177
-C 2.0529422 0.7164793 0.4467505
-H 2.4629046 1.4222955 1.1086659
-C -0.8331770 0.0824050 1.5433483
-C -0.8223832 -0.9990727 0.5684773
-C -1.6203092 0.6909338 -0.5828892
-H -0.4799702 0.2574368 2.5841913
-H -0.7132625 -1.9722116 1.0725323
-H -1.9360228 1.2464544 -1.4925179
-C -1.4314677 1.1000455 0.7297228
-H -1.7050577 2.0754883 1.1359842
-C -1.8246165 -0.7997348 -0.5608116
-H -1.5783240 -1.6333526 -1.4248873
-H -2.9173164 -0.9671368 -0.4069972
-22
--388.080821151     xinge                    runpoint      58     runisomer      109     285.166
-C 1.8602929 -0.8255669 0.4225673
-H 1.6903094 -0.9665410 1.4789145
-H 2.8121504 -1.2585073 0.0561845
-C 0.5980177 0.1648409 -1.3390408
-H 0.0697594 0.2565524 -2.1050003
-C 0.6617314 -1.0564257 -0.4728205
-H 0.8538112 -2.1407113 -0.9546231
-C 1.3777626 1.1675102 -0.7426806
-H 1.1437128 2.3206282 -1.1423604
-C 2.0559016 0.7254091 0.4396583
-H 2.4444197 1.4079125 1.0538463
-C -0.8376380 0.0773061 1.5502320
-C -0.8249360 -1.0050297 0.5726239
-C -1.6078472 0.6793562 -0.5935469
-H -0.5054685 0.2588799 2.5907654
-H -0.7496103 -1.9692158 1.0601374
-H -1.8995104 1.2542732 -1.4878229
-C -1.4325928 1.1121762 0.7261618
-H -1.7262757 2.0734916 1.1261425
-C -1.8210896 -0.7902306 -0.5477203
-H -1.5724608 -1.6309398 -1.4768820
-H -2.9082867 -0.9641158 -0.3835266
-22
--388.051747028     xinge                    runpoint      59     runisomer      109     217.803
-C 1.8705917 -0.8354747 0.4272109
-H 1.6485596 -0.9483418 1.4632128
-H 2.7678940 -1.2405211 0.0325091
-C 0.5926630 0.1603904 -1.3379978
-H 0.0221445 0.2236064 -2.0975410
-C 0.6637006 -1.0553664 -0.4825487
-H 0.8666275 -2.1715302 -0.9676063
-C 1.3724054 1.1754926 -0.7273758
-H 1.1788987 2.3209844 -1.1239483
-C 2.0556570 0.7327992 0.4273550
-H 2.4454137 1.4131601 1.0268829
-C -0.8433166 0.0742852 1.5548078
-C -0.8258227 -1.0134876 0.5776386
-C -1.5956849 0.6684258 -0.6055047
-H -0.5328417 0.2528433 2.5891193
-H -0.7886588 -1.9723662 1.0466548
-H -1.8655752 1.2634604 -1.4748061
-C -1.4331854 1.1239274 0.7238047
-H -1.7438979 2.0760460 1.1137893
-C -1.8173859 -0.7826642 -0.5360657
-H -1.5709268 -1.6007133 -1.5087357
-H -2.8942492 -0.9628594 -0.3539395
-22
--388.051632402     xinge                    runpoint      60     runisomer      109     216.067
-C 1.8804788 -0.8423657 0.4324116
-H 1.6092412 -0.9453879 1.4565318
-H 2.7328400 -1.2325225 0.0090919
-C 0.5897069 0.1548129 -1.3317596
-H -0.0573376 0.1953247 -2.1477362
-C 0.6666227 -1.0557749 -0.4924470
-H 0.8652431 -2.1755546 -0.9720219
-C 1.3670018 1.1854649 -0.7118444
-H 1.2230921 2.2940017 -1.0932501
-C 2.0522390 0.7380783 0.4100102
-H 2.4686632 1.4419985 1.0314172
-C -0.8504194 0.0734667 1.5566462
-C -0.8251656 -1.0238424 0.5833027
-C -1.5836419 0.6586081 -0.6178793
-H -0.5605816 0.2398139 2.5830758
-H -0.8288235 -1.9857038 1.0347314
-H -1.8360421 1.2748315 -1.4582195
-C -1.4330845 1.1345211 0.7223820
-H -1.7581286 2.0852351 1.1000016
-C -1.8134789 -0.7772357 -0.5262790
-H -1.5744068 -1.5439598 -1.5173303
-H -2.8768851 -0.9634750 -0.3190740
-22
--388.076161550     xinge                    runpoint      61     runisomer      109     274.761
-C 1.8886182 -0.8456344 0.4381255
-H 1.5746646 -0.9579136 1.4594829
-H 2.7190718 -1.2399918 -0.0170003
-C 0.5866161 0.1486434 -1.3237816
-H -0.1374556 0.1695067 -2.2155459
-C 0.6705826 -1.0578265 -0.5021246
-H 0.8498783 -2.1524182 -0.9682338
-C 1.3614345 1.1968362 -0.6966037
-H 1.2730480 2.2459427 -1.0527564
-C 2.0467512 0.7421397 0.3894383
-H 2.5058737 1.4801052 1.0542110
-C -0.8590952 0.0748047 1.5553315
-C -0.8231273 -1.0356104 0.5894425
-C -1.5715334 0.6502677 -0.6297399
-H -0.5870973 0.2207982 2.5775470
-H -0.8687424 -2.0104235 1.0259406
-H -1.8127231 1.2896733 -1.4432438
-C -1.4322015 1.1434141 0.7216335
-H -1.7687202 2.1013148 1.0853644
-C -1.8093185 -0.7739711 -0.5186065
-H -1.5830625 -1.4642874 -1.5019572
-H -2.8585525 -0.9659689 -0.2796106
-22
--388.091914957     xinge                    runpoint      62     runisomer      109     316.1
-C 1.8945120 -0.8451913 0.4442874
-H 1.5477254 -0.9848447 1.4687548
-H 2.7284618 -1.2634249 -0.0449074
-C 0.5816197 0.1422706 -1.3163509
-H -0.1963232 0.1459141 -2.2747956
-C 0.6755223 -1.0613959 -0.5111306
-H 0.8217284 -2.1056905 -0.9580588
-C 1.3555661 1.2084314 -0.6820315
-H 1.3248896 2.1914650 -1.0080588
-C 2.0406388 0.7459919 0.3679238
-H 2.5460014 1.5103934 1.0786891
-C -0.8694004 0.0781277 1.5506216
-C -0.8199204 -1.0485665 0.5959636
-C -1.5592121 0.6437283 -0.6403021
-H -0.6112557 0.1969667 2.5766325
-H -0.9070619 -2.0436857 1.0202879
-H -1.7968372 1.3085992 -1.4337066
-C -1.4305278 1.1503575 0.7213594
-H -1.7747812 2.1223778 1.0698626
-C -1.8049061 -0.7726535 -0.5130089
-H -1.5962660 -1.3682642 -1.4654354
-H -2.8414605 -0.9701306 -0.2362408
-22
--388.092834778     xinge                    runpoint      63     runisomer      109     318.081
-C 1.8985763 -0.8415183 0.4505182
-H 1.5313783 -1.0239595 1.4792589
-H 2.7522019 -1.2976782 -0.0685874
-C 0.5739493 0.1360576 -1.3104528
-H -0.2242712 0.1250553 -2.3142513
-C 0.6812512 -1.0658414 -0.5188853
-H 0.7831480 -2.0449648 -0.9455705
-C 1.3491564 1.2182664 -0.6682796
-H 1.3752370 2.1558358 -0.9684914
-C 2.0351618 0.7499601 0.3474449
-H 2.5810900 1.5225123 1.0934608
-C -0.8812567 0.0831817 1.5426192
-C -0.8158212 -1.0626792 0.6027943
-C -1.5466042 0.6393425 -0.6490548
-H -0.6328581 0.1693872 2.5815278
-H -0.9422072 -2.0797519 1.0167412
-H -1.7886149 1.3304127 -1.4307347
-C -1.4281224 1.1553664 0.7214053
-H -1.7749913 2.1449989 1.0531879
-C -1.8004118 -0.7726632 -0.5088242
-H -1.6119975 -1.2673447 -1.4177439
-H -2.8267884 -0.9754785 -0.1900177
-22
--388.078190086     xinge                    runpoint      64     runisomer      109     281.158
-C 1.9015228 -0.8354051 0.4562991
-H 1.5279421 -1.0721004 1.4861414
-H 2.7785904 -1.3353213 -0.0807629
-C 0.5633435 0.1303673 -1.3064295
-H -0.2181835 0.1074677 -2.3299252
-C 0.6874955 -1.0697217 -0.5245472
-H 0.7375450 -1.9888709 -0.9384459
-C 1.3417341 1.2244369 -0.6555544
-H 1.4231043 2.1640938 -0.9431985
-C 2.0313265 0.7537794 0.3295943
-H 2.6066826 1.5123825 1.0924790
-C -0.8944503 0.0896341 1.5318400
-C -0.8111472 -1.0779380 0.6098003
-C -1.5337081 0.6375037 -0.6557695
-H -0.6526873 0.1391002 2.5897461
-H -0.9724396 -2.1123815 1.0141875
-H -1.7873203 1.3519532 -1.4328110
-C -1.4250757 1.1586265 0.7216293
-H -1.7680677 2.1654228 1.0351659
-C -1.7962908 -0.7728427 -0.5042933
-H -1.6259968 -1.1791300 -1.3811721
-H -2.8142743 -0.9813079 -0.1427294
-22
--388.059671922     xinge                    runpoint      65     runisomer      109     236.797
-C 1.9039134 -0.8277050 0.4611868
-H 1.5385922 -1.1255030 1.4859365
-H 2.7987893 -1.3696904 -0.0765557
-C 0.5497841 0.1255396 -1.3043228
-H -0.1783082 0.0936166 -2.3210514
-C 0.6940263 -1.0710452 -0.5270759
-H 0.6879120 -1.9621304 -0.9470496
-C 1.3327703 1.2272405 -0.6447329
-H 1.4683351 2.2155300 -0.9328602
-C 2.0299247 0.7568767 0.3156261
-H 2.6209034 1.4799029 1.0734605
-C -0.9086608 0.0970482 1.5191027
-C -0.8062094 -1.0942049 0.6167509
-C -1.5205671 0.6385489 -0.6604074
-H -0.6720815 0.1074473 2.5964255
-H -0.9961425 -2.1367744 1.0120484
-H -1.7916218 1.3691571 -1.4370851
-C -1.4214804 1.1604168 0.7218596
-H -1.7532081 2.1806614 1.0160653
-C -1.7931415 -0.7719445 -0.4969330
-H -1.6331600 -1.1218747 -1.3858095
-H -2.8026582 -0.9868156 -0.0968955
-22
--388.062118471     xinge                    runpoint      66     runisomer      109     244.023
-C 1.9060941 -0.8192203 0.4648651
-H 1.5631101 -1.1801989 1.4770611
-H 2.8079419 -1.3959002 -0.0543116
-C 0.5334612 0.1219067 -1.3039090
-H -0.1077049 0.0838848 -2.2896504
-C 0.7007631 -1.0688918 -0.5259091
-H 0.6352788 -1.9766988 -0.9763482
-C 1.3220884 1.2289773 -0.6371175
-H 1.5079020 2.2848258 -0.9306548
-C 2.0314498 0.7585992 0.3063250
-H 2.6242026 1.4279716 1.0373510
-C -0.9235159 0.1048693 1.5053273
-C -0.8012623 -1.1111429 0.6233463
-C -1.5072305 0.6426303 -0.6630367
-H -0.6923651 0.0762423 2.5966296
-H -1.0120980 -2.1504843 1.0104539
-H -1.8000440 1.3784873 -1.4408164
-C -1.4174068 1.1610449 0.7218794
-H -1.7303316 2.1892000 0.9966924
-C -1.7911489 -0.7698095 -0.4861148
-H -1.6334636 -1.1001306 -1.4394381
-H -2.7907862 -0.9912179 -0.0551858
-22
--388.087608355     xinge                    runpoint      67     runisomer      109     304.596
-C 1.9082735 -0.8106410 0.4671239
-H 1.5998360 -1.2324425 1.4599554
-H 2.8045545 -1.4108633 -0.0151922
-C 0.5149340 0.1198199 -1.3044407
-H -0.0138913 0.0783528 -2.2435535
-C 0.7075233 -1.0646299 -0.5215857
-H 0.5813896 -2.0177203 -1.0186498
-C 1.3098966 1.2316832 -0.6335475
-H 1.5374286 2.3473283 -0.9301792
-C 2.0358560 0.7582965 0.3016980
-H 2.6203126 1.3631160 0.9892615
-C -0.9386261 0.1124425 1.4913652
-C -0.7964715 -1.1282052 0.6292430
-C -1.4937307 0.6495946 -0.6638177
-H -0.7144583 0.0476216 2.5871542
-H -1.0196991 -2.1536974 1.0102350
-H -1.8112928 1.3779042 -1.4422331
-C -1.4129057 1.1608171 0.7214254
-H -1.7001264 2.1913250 0.9783306
-C -1.7899503 -0.7673462 -0.4740660
-H -1.6327643 -1.1043579 -1.5158513
-H -2.7784003 -0.9938480 -0.0197847
-22
--388.102212923     xinge                    runpoint      68     runisomer      109     339.873
-C 1.9105473 -0.8024931 0.4678539
-H 1.6457923 -1.2790856 1.4370017
-H 2.7901005 -1.4133168 0.0371946
-C 0.4953432 0.1196531 -1.3040443
-H 0.0886239 0.0763232 -2.2033513
-C 0.7138159 -1.0603905 -0.5151352
-H 0.5308029 -2.0611410 -1.0610757
-C 1.2966909 1.2362779 -0.6340672
-H 1.5536636 2.3887235 -0.9280713
-C 2.0422631 0.7552277 0.3006872
-H 2.6184046 1.2970722 0.9405115
-C -0.9536196 0.1190652 1.4778990
-C -0.7919045 -1.1446639 0.6340457
-C -1.4800635 0.6589491 -0.6629965
-H -0.7387188 0.0237019 2.5674031
-H -1.0190938 -2.1491927 1.0128509
-H -1.8244528 1.3672286 -1.4408344
-C -1.4080042 1.1600099 0.7202179
-H -1.6639242 2.1890891 0.9625763
-C -1.7891404 -0.7653787 -0.4632374
-H -1.6363704 -1.1241936 -1.5858213
-H -2.7661769 -0.9942383 0.0078074
-22
--388.087657089     xinge                    runpoint      69     runisomer      109     305.62
-C 1.9128459 -0.7950751 0.4670649
-H 1.6969544 -1.3177794 1.4121632
-H 2.7692482 -1.4041840 0.0969261
-C 0.4761547 0.1218111 -1.2994739
-H 0.1812097 0.0757848 -2.2054844
-C 0.7190336 -1.0576276 -0.5073563
-H 0.4886558 -2.0904547 -1.0940689
-C 1.2831912 1.2428340 -0.6380628
-H 1.5548727 2.4027445 -0.9232218
-C 2.0489286 0.7485284 0.3012734
-H 2.6338507 1.2461518 0.9083841
-C -0.9681689 0.1240489 1.4653835
-C -0.7875357 -1.1596708 0.6373095
-C -1.4661752 0.6699187 -0.6608988
-H -0.7649029 0.0062197 2.5396323
-H -1.0111920 -2.1419016 1.0202335
-H -1.8391146 1.3480458 -1.4373668
-C -1.4027137 1.1588698 0.7179984
-H -1.6234356 2.1858283 0.9510950
-C -1.7884684 -0.7643294 -0.4550148
-H -1.6467150 -1.1527686 -1.6323468
-H -2.7554610 -0.9921166 0.0268151
-22
--388.067940531     xinge                    runpoint      70     runisomer      109     260.967
-C 1.9148617 -0.7884166 0.4649115
-H 1.7486602 -1.3469585 1.3903187
-H 2.7502236 -1.3870422 0.1560976
-C 0.4576854 0.1266216 -1.2888313
-H 0.2585044 0.0748111 -2.2710990
-C 0.7226299 -1.0570513 -0.4986957
-H 0.4588979 -2.0978598 -1.1125255
-C 1.2702206 1.2509593 -0.6445341
-H 1.5405301 2.3882237 -0.9159098
-C 2.0541633 0.7378717 0.3016030
-H 2.6794114 1.2219911 0.9054791
-C -0.9820060 0.1267991 1.4540208
-C -0.7832836 -1.1723803 0.6386029
-C -1.4519651 0.6815683 -0.6579043
-H -0.7921984 -0.0037488 2.5087995
-H -0.9973911 -2.1375505 1.0343419
-H -1.8553903 1.3232547 -1.4335732
-C -1.3970464 1.1576486 0.7145812
-H -1.5803578 2.1850834 0.9453168
-C -1.7877982 -0.7643800 -0.4499783
-H -1.6642213 -1.1855626 -1.6478515
-H -2.7478852 -0.9873418 0.0371518
-22
--388.076234685     xinge                    runpoint      71     runisomer      109     277.391
-C 1.9160616 -0.7823380 0.4616706
-H 1.7962639 -1.3656281 1.3761804
-H 2.7438247 -1.3676949 0.2061193
-C 0.4389316 0.1341656 -1.2745486
-H 0.3304272 0.0737663 -2.3711541
-C 0.7241788 -1.0589091 -0.4893533
-H 0.4440301 -2.0810866 -1.1143369
-C 1.2585292 1.2599422 -0.6523280
-H 1.5112933 2.3484818 -0.9075045
-C 2.0577962 0.7243370 0.3014111
-H 2.7498922 1.2202233 0.9253682
-C -0.9949348 0.1268757 1.4437817
-C -0.7790746 -1.1821655 0.6376203
-C -1.4373282 0.6929302 -0.6544455
-H -0.8193749 -0.0059168 2.4818048
-H -0.9789878 -2.1401956 1.0562713
-H -1.8736405 1.2962711 -1.4315917
-C -1.3910204 1.1566664 0.7099194
-H -1.5360254 2.1891094 0.9460827
-C -1.7870721 -0.7656270 -0.4482833
-H -1.6881876 -1.2192369 -1.6299073
-H -2.7449166 -0.9798141 0.0392800
-22
--388.090181914     xinge                    runpoint      72     runisomer      109     311.753
-C 1.9159962 -0.7767181 0.4576388
-H 1.8359011 -1.3729751 1.3729162
-H 2.7590702 -1.3513776 0.2402285
-C 0.4193413 0.1443807 -1.2599812
-H 0.4018075 0.0738651 -2.4657868
-C 0.7233816 -1.0630957 -0.4793953
-H 0.4452138 -2.0416301 -1.0994931
-C 1.2486359 1.2686047 -0.6602738
-H 1.4694897 2.2931656 -0.9007019
-C 2.0608339 0.7097868 0.3014243
-H 2.8269235 1.2273253 0.9505657
-C -1.0068193 0.1240395 1.4345271
-C -0.7748958 -1.1888270 0.6342956
-C -1.4222008 0.7031367 -0.6510645
-H -0.8451466 -0.0006239 2.4655700
-H -0.9566438 -2.1498806 1.0852419
-H -1.8939474 1.2700112 -1.4329877
-C -1.3846565 1.1563411 0.7041545
-H -1.4913239 2.1977317 0.9533787
-C -1.7863140 -0.7681351 -0.4498318
-H -1.7171970 -1.2512354 -1.5794163
-H -2.7474090 -0.9693853 0.0340417
-22
--388.093426226     xinge                    runpoint      73     runisomer      109     321.409
-C 1.9147754 -0.7718514 0.4530458
-H 1.8650675 -1.3680792 1.3811264
-H 2.7970780 -1.3388789 0.2556033
-C 0.3989902 0.1571483 -1.2469226
-H 0.4707491 0.0758445 -2.5328366
-C 0.7200783 -1.0690718 -0.4687537
-H 0.4620796 -1.9850851 -1.0704566
-C 1.2407475 1.2750193 -0.6671917
-H 1.4196923 2.2414759 -0.9000888
-C 2.0641680 0.6958710 0.3021133
-H 2.8942340 1.2323586 0.9674403
-C -1.0175534 0.1182574 1.4262168
-C -0.7707905 -1.1926113 0.6288393
-C -1.4066093 0.7115072 -0.6484718
-H -0.8686693 0.0115656 2.4640725
-H -0.9304506 -2.1625001 1.1183138
-H -1.9155440 1.2461472 -1.4378159
-C -1.3779494 1.1571331 0.6976376
-H -1.4468974 2.2083979 0.9662980
-C -1.7856505 -0.7719140 -0.4542306
-H -1.7492438 -1.2801288 -1.5010539
-H -2.7552911 -0.9557840 0.0225513
-22
--388.089775526     xinge                    runpoint      74     runisomer      109     312.286
-C 1.9131527 -0.7684407 0.4480808
-H 1.8828204 -1.3500157 1.3987459
-H 2.8498446 -1.3264015 0.2531106
-C 0.3781802 0.1722641 -1.2359605
-H 0.5334959 0.0800258 -2.5638919
-C 0.7143012 -1.0756651 -0.4570520
-H 0.4920432 -1.9234328 -1.0339841
-C 1.2348435 1.2767094 -0.6719394
-H 1.3675486 2.2200079 -0.9116544
-C 2.0682013 0.6838038 0.3034583
-H 2.9422747 1.2293643 0.9691532
-C -1.0270454 0.1097039 1.4190799
-C -0.7668080 -1.1940229 0.6216606
-C -1.3906791 0.7175636 -0.6475300
-H -0.8898200 0.0301028 2.4760740
-H -0.9005033 -2.1720839 1.1512150
-H -1.9366304 1.2250929 -1.4444688
-C -1.3708399 1.1593954 0.6908865
-H -1.4034178 2.2173964 0.9832682
-C -1.7853109 -0.7767827 -0.4605755
-H -1.7817815 -1.3070680 -1.4057626
-H -2.7675459 -0.9386077 0.0061761
-22
--388.083462536     xinge                    runpoint      75     runisomer      109     296.353
-C 1.9120961 -0.7672014 0.4429504
-H 1.8895875 -1.3183708 1.4219500
-H 2.9053684 -1.3093837 0.2356249
-C 0.3572437 0.1893986 -1.2271421
-H 0.5863438 0.0865816 -2.5569794
-C 0.7063174 -1.0808977 -0.4433743
-H 0.5298352 -1.8774555 -1.0033831
-C 1.2310352 1.2723398 -0.6737739
-H 1.3156462 2.2434635 -0.9383466
-C 2.0730061 0.6744397 0.3051661
-H 2.9666279 1.2158578 0.9533845
-C -1.0352312 0.0987922 1.4135587
-C -0.7629504 -1.1936144 0.6132500
-C -1.3745950 0.7209935 -0.6491343
-H -0.9089953 0.0541882 2.4956826
-H -0.8673735 -2.1734241 1.1796245
-H -1.9547582 1.2065982 -1.4504771
-C -1.3632239 1.1632261 0.6845072
-H -1.3617107 2.2213883 1.0024301
-C -1.7855623 -0.7821107 -0.4671813
-H -1.8121957 -1.3385785 -1.3138530
-H -2.7824998 -0.9173942 -0.0134404
-22
--388.079979840     xinge                    runpoint      76     runisomer      109     288.659
-C 1.9123809 -0.7685132 0.4378761
-H 1.8868058 -1.2737904 1.4464774
-H 2.9527661 -1.2853645 0.2067168
-C 0.3364880 0.2080867 -1.2203297
-H 0.6259107 0.0956984 -2.5129262
-C 0.6964131 -1.0825648 -0.4265396
-H 0.5699309 -1.8705098 -0.9950530
-C 1.2296426 1.2632871 -0.6727555
-H 1.2628731 2.2966332 -0.9751361
-C 2.0784657 0.6682963 0.3068386
-H 2.9664451 1.1917316 0.9205659
-C -1.0421022 0.0861829 1.4100851
-C -0.7591510 -1.1918547 0.6040688
-C -1.3585221 0.7216023 -0.6540433
-H -0.9266572 0.0823477 2.5152865
-H -0.8322198 -2.1635543 1.2001352
-H -1.9675631 1.1903962 -1.4536553
-C -1.3549658 1.1683881 0.6790817
-H -1.3226889 2.2185101 1.0220253
-C -1.7865902 -0.7867379 -0.4718483
-H -1.8389491 -1.3873798 -1.2517279
-H -2.7982752 -0.8917626 -0.0344605
-22
--388.089497458     xinge                    runpoint      77     runisomer      109     314.976
-C 1.9144733 -0.7723237 0.4330657
-H 1.8765591 -1.2182292 1.4687418
-H 2.9841992 -1.2543688 0.1700483
-C 0.3161777 0.2277798 -1.2152968
-H 0.6491430 0.1075726 -2.4345339
-C 0.6844797 -1.0801362 -0.4064291
-H 0.6114822 -1.9065786 -1.0129086
-C 1.2308016 1.2521501 -0.6693967
-H 1.2093505 2.3518175 -1.0128019
-C 2.0842606 0.6655234 0.3079923
-H 2.9444901 1.1592045 0.8735576
-C -1.0477111 0.0727471 1.4088839
-C -0.7552774 -1.1890783 0.5945084
-C -1.3425382 0.7193120 -0.6627273
-H -0.9430348 0.1123606 2.5284303
-H -0.7966400 -2.1421912 1.2107409
-H -1.9734159 1.1765614 -1.4529521
-C -1.3459307 1.1743108 0.6750630
-H -1.2872061 2.2088840 1.0407218
-C -1.7884828 -0.7899043 -0.4734664
-H -1.8617120 -1.4615078 -1.2329689
-H -2.8131581 -0.8616117 -0.0550969
-22
--388.115465841     xinge                    runpoint      78     runisomer      109     378.244
-C 1.9185400 -0.7782030 0.4286734
-H 1.8613082 -1.1548356 1.4864471
-H 2.9949745 -1.2182695 0.1291195
-C 0.2965167 0.2479287 -1.2116037
-H 0.6537115 0.1221812 -2.3279304
-C 0.6702350 -1.0752769 -0.3844756
-H 0.6559810 -1.9642954 -1.0426955
-C 1.2343515 1.2409781 -0.6641542
-H 1.1576371 2.3892130 -1.0437711
-C 2.0896981 0.6658266 0.3079551
-H 2.9090086 1.1237439 0.8185989
-C -1.0521564 0.0594661 1.4099061
-C -0.7511605 -1.1854535 0.5848582
-C -1.3266027 0.7141763 -0.6752785
-H -0.9580497 0.1415538 2.5313504
-H -0.7624422 -2.1117556 1.2111136
-H -1.9718124 1.1655960 -1.4488017
-C -1.3360113 1.1801628 0.6726868
-H -1.2559116 2.1946290 1.0578398
-C -1.7913930 -0.7924043 -0.4730657
-H -1.8794461 -1.5506273 -1.2457853
-H -2.8257253 -0.8273495 -0.0739500
-22
--388.132397077     xinge                    runpoint      79     runisomer      109     420.069
-C 1.9244538 -0.7854666 0.4247726
-H 1.8436898 -1.0875735 1.4987092
-H 2.9834559 -1.1802065 0.0870876
-C 0.2775313 0.2680670 -1.2082209
-H 0.6396290 0.1385965 -2.2068081
-C 0.6537250 -1.0699017 -0.3623321
-H 0.7020203 -2.0196157 -1.0677540
-C 1.2399470 1.2310122 -0.6573266
-H 1.1111603 2.3994254 -1.0634445
-C 2.0934697 0.6683737 0.3057476
-H 2.8765569 1.0953140 0.7666090
-C -1.0555582 0.0473164 1.4128337
-C -0.7466591 -1.1809909 0.5752709
-C -1.3105701 0.7063532 -0.6914163
-H -0.9713558 0.1672263 2.5234279
-H -0.7313910 -2.0772407 1.2027819
-H -1.9634757 1.1583915 -1.4430550
-C -1.3251472 1.1849663 0.6719503
-H -1.2291675 2.1793725 1.0733782
-C -1.7954971 -0.7957325 -0.4723290
-H -1.8906098 -1.6356577 -1.2703683
-H -2.8348787 -0.7900938 -0.0902229
-22
--388.124141148     xinge                    runpoint      80     runisomer      109     399.622
-C 1.9317509 -0.7932974 0.4213895
-H 1.8263619 -1.0206999 1.5058014
-H 2.9514349 -1.1442876 0.0463963
-C 0.2587863 0.2879389 -1.2028660
-H 0.6129839 0.1535855 -2.0999174
-C 0.6353264 -1.0651195 -0.3410896
-H 0.7459413 -2.0579788 -1.0781342
-C 1.2471026 1.2229679 -0.6491676
-H 1.0732427 2.3799071 -1.0694178
-C 2.0938632 0.6719591 0.3002715
-H 2.8697119 1.0865934 0.7310289
-C -1.0580408 0.0371566 1.4171163
-C -0.7417091 -1.1755648 0.5657586
-C -1.2942392 0.6960710 -0.7105608
-H -0.9824138 0.1870735 2.5071686
-H -0.7049805 -2.0456667 1.1890359
-H -1.9501454 1.1560758 -1.4385376
-C -1.3133350 1.1877595 0.6726522
-H -1.2070731 2.1671723 1.0877437
-C -1.8008283 -0.8009097 -0.4723915
-H -1.8946584 -1.7023214 -1.2931140
-H -2.8400769 -0.7516025 -0.1035539
-22
--388.100125443     xinge                    runpoint      81     runisomer      109     341.71
-C 1.9395621 -0.8008227 0.4185841
-H 1.8118821 -0.9582691 1.5086592
-H 2.9049922 -1.1154775 0.0080722
-C 0.2392403 0.3075887 -1.1919470
-H 0.5882519 0.1606042 -2.0515355
-C 0.6156014 -1.0613610 -0.3213648
-H 0.7837006 -2.0727805 -1.0697146
-C 1.2551775 1.2172455 -0.6400181
-H 1.0467775 2.3325400 -1.0607941
-C 2.0902359 0.6758180 0.2912043
-H 2.9000448 1.1035197 0.7177462
-C -1.0597140 0.0296396 1.4220161
-C -0.7363668 -1.1690219 0.5562834
-C -1.2774534 0.6836113 -0.7319567
-H -0.9905772 0.1995585 2.4878861
-H -0.6843052 -2.0245146 1.1740487
-H -1.9339499 1.1596744 -1.4382305
-C -1.3006180 1.1877917 0.6744943
-H -1.1896204 2.1609949 1.1011784
-C -1.8072404 -0.8083265 -0.4738495
-H -1.8921270 -1.7430823 -1.3070105
-H -2.8415443 -0.7139491 -0.1137063
-22
--388.091931167     xinge                    runpoint      82     runisomer      109     322.686
-C 1.9465968 -0.8071608 0.4165604
-H 1.8026399 -0.9038400 1.5084218
-H 2.8549372 -1.0993653 -0.0291578
-C 0.2185142 0.3268936 -1.1737822
-H 0.5740766 0.1552452 -2.0836276
-C 0.5952142 -1.0586834 -0.3035018
-H 0.8116133 -2.0620201 -1.0417818
-C 1.2633716 1.2139669 -0.6303657
-H 1.0339169 2.2634547 -1.0382129
-C 2.0842201 0.6801924 0.2795734
-H 2.9543082 1.1384082 0.7189058
-C -1.0606553 0.0251514 1.4267113
-C -0.7308163 -1.1613807 0.5469330
-C -1.2602459 0.6693324 -0.7547762
-H -0.9951983 0.2040796 2.4727024
-H -0.6701464 -2.0189770 1.1610108
-H -1.9164543 1.1695776 -1.4442153
-C -1.2870764 1.1846731 0.6771828
-H -1.1768848 2.1614207 1.1131661
-C -1.8144542 -0.8179713 -0.4770083
-H -1.8841661 -1.7549086 -1.3089437
-H -2.8401958 -0.6791479 -0.1204181
-22
--388.106732820     xinge                    runpoint      149     runisomer      110     355.956
-C 2.6494481 -0.9460629 0.1303308
-H 2.1497843 -1.5983381 0.8892278
-H 3.7310613 -1.1099305 0.2920543
-C 1.7242641 -0.0541424 -1.8822016
-H 1.5267804 -0.0967776 -2.8212714
-C 2.2905142 -1.2009518 -1.3224636
-H 2.2168791 -2.1559544 -1.7141303
-C 1.7831992 0.9993303 -0.7900114
-H 1.5413145 2.0697335 -0.9495798
-C 2.2842662 0.5362681 0.2911304
-H 2.4685157 0.9619554 1.2790009
-C -1.8346404 0.3545570 1.8253658
-C -1.9563868 -0.8857519 1.2893470
-C -2.4829603 0.8227720 -0.2984820
-H -1.3743587 0.4915285 2.8741618
-H -1.9802336 -1.8941669 1.5984635
-H -2.5184189 1.2193208 -1.2227727
-C -2.0061249 1.3861862 0.8339137
-H -1.9080175 2.3977884 1.1096969
-C -2.4984163 -0.7092403 -0.1156961
-H -1.7995926 -1.0745081 -0.6635671
-H -3.5047069 -1.1996578 -0.2124277
-22
--388.120281629     xinge                    runpoint      148     runisomer      110     384.305
-C 2.6407391 -0.9562406 0.1273481
-H 2.1585383 -1.5648206 0.8903631
-H 3.6910289 -1.1274190 0.2753887
-C 1.7068921 -0.0504111 -1.8804115
-H 1.5443440 -0.0482605 -2.7953219
-C 2.2720400 -1.2041691 -1.3113530
-H 2.2536260 -2.1352593 -1.6533308
-C 1.7663340 1.0062047 -0.7904887
-H 1.5691137 2.0072331 -0.9355486
-C 2.2880894 0.5393094 0.2998618
-H 2.4458575 1.0190679 1.3134824
-C -1.8190548 0.3591355 1.8204757
-C -1.9486814 -0.8916808 1.2798172
-C -2.4766816 0.8094206 -0.3028224
-H -1.3683669 0.4642424 2.8895565
-H -1.9379165 -1.8768915 1.5478623
-H -2.5440705 1.2698988 -1.2194245
-C -1.9940546 1.4006377 0.8364221
-H -1.8748015 2.3873165 1.0619285
-C -2.4892459 -0.7196800 -0.1204367
-H -1.7597853 -1.0330528 -0.7023537
-H -3.5476695 -1.2268665 -0.1799847
-22
--388.129689256     xinge                    runpoint      147     runisomer      110     407.885
-C 2.6314424 -0.9651723 0.1240581
-H 2.1633340 -1.5346832 0.8912880
-H 3.6604881 -1.1450772 0.2600640
-C 1.6925739 -0.0485398 -1.8699460
-H 1.5406550 0.0086451 -2.8518253
-C 2.2521672 -1.2030881 -1.2990067
-H 2.2925351 -2.1520454 -1.6124357
-C 1.7491583 1.0123317 -0.7936664
-H 1.5884417 1.9654751 -0.9260209
-C 2.2931526 0.5406030 0.3117917
-H 2.4212602 1.0738680 1.3333737
-C -1.8017073 0.3620644 1.8179052
-C -1.9422595 -0.8948550 1.2690832
-C -2.4698510 0.7952656 -0.3051218
-H -1.3718904 0.4398597 2.8867370
-H -1.8908278 -1.8813916 1.5155738
-H -2.5752696 1.3309125 -1.2363849
-C -1.9832502 1.4123987 0.8380013
-H -1.8369051 2.4035541 1.0167077
-C -2.4834881 -0.7279084 -0.1224414
-H -1.6903134 -1.0148734 -0.7776841
-H -3.5710894 -1.2469050 -0.1524062
-22
--388.119237408     xinge                    runpoint      146     runisomer      110     381.539
-C 2.6212656 -0.9719484 0.1204231
-H 2.1598654 -1.5134939 0.8976924
-H 3.6473469 -1.1642042 0.2466312
-C 1.6804797 -0.0484462 -1.8546421
-H 1.5251765 0.0725409 -2.9463096
-C 2.2308308 -1.1982302 -1.2858226
-H 2.3338941 -2.2017151 -1.5911374
-C 1.7327001 1.0148184 -0.7980301
-H 1.5936714 1.9733803 -0.9255627
-C 2.2989000 0.5409102 0.3261794
-H 2.3954820 1.1209003 1.3339189
-C -1.7827999 0.3631048 1.8173407
-C -1.9369104 -0.8949249 1.2572574
-C -2.4626041 0.7817548 -0.3064116
-H -1.3832466 0.4196195 2.8672983
-H -1.8386791 -1.9090181 1.5023661
-H -2.6100671 1.3905723 -1.2562452
-C -1.9738348 1.4208073 0.8382671
-H -1.7943814 2.4465527 0.9746075
-C -2.4792294 -0.7349119 -0.1236920
-H -1.6199668 -1.0088440 -0.8651860
-H -3.5698126 -1.2579701 -0.1315714
-22
--388.092057697     xinge                    runpoint      145     runisomer      110     313.684
-C 2.6103405 -0.9760643 0.1167499
-H 2.1461888 -1.5039953 0.9122579
-H 3.6523702 -1.1851804 0.2347805
-C 1.6697784 -0.0494952 -1.8386925
-H 1.5060660 0.1371579 -3.0319979
-C 2.2082793 -1.1919516 -1.2726896
-H 2.3755179 -2.2600013 -1.5827418
-C 1.7174607 1.0133216 -0.8024277
-H 1.5852794 2.0301632 -0.9343802
-C 2.3047237 0.5408933 0.3419855
-H 2.3699131 1.1567426 1.3149556
-C -1.7626977 0.3621772 1.8180625
-C -1.9322722 -0.8928909 1.2448179
-C -2.4551386 0.7701715 -0.3075547
-H -1.3990106 0.4046541 2.8375228
-H -1.7826994 -1.9467148 1.5046388
-H -2.6457973 1.4380445 -1.2657093
-C -1.9656590 1.4265628 0.8371539
-H -1.7498506 2.5013752 0.9341138
-C -2.4750346 -0.7411735 -0.1256614
-H -1.5680301 -1.0084518 -0.9463052
-H -3.5432341 -1.2599965 -0.1190405
-22
--388.066113952     xinge                    runpoint      144     runisomer      110     248.659
-C 2.5991643 -0.9775406 0.1137934
-H 2.1238476 -1.5051000 0.9326650
-H 3.6686939 -1.2070864 0.2235918
-C 1.6599369 -0.0509829 -1.8243434
-H 1.4872354 0.1963167 -3.0862191
-C 2.1849874 -1.1865016 -1.2603764
-H 2.4132116 -2.3048372 -1.5812699
-C 1.7035186 1.0100599 -0.8061747
-H 1.5678785 2.1058315 -0.9486860
-C 2.3100525 0.5410080 0.3580066
-H 2.3461886 1.1803083 1.2803574
-C -1.7419225 0.3593146 1.8188926
-C -1.9278211 -0.8901319 1.2323945
-C -2.4476331 0.7614074 -0.3089773
-H -1.4141674 0.3958413 2.8087876
-H -1.7259134 -1.9779159 1.5172511
-H -2.6800336 1.4662781 -1.2581531
-C -1.9584190 1.4307277 0.8346434
-H -1.7072197 2.5499946 0.8944664
-C -2.4700969 -0.7467639 -0.1291075
-H -1.5427332 -1.0108633 -1.0110218
-H -3.4948097 -1.2545901 -0.1160256
-22
--388.059381250     xinge                    runpoint      143     runisomer      110     232.177
-C 2.5883039 -0.9767562 0.1125363
-H 2.0968593 -1.5131440 0.9530517
-H 3.6861942 -1.2282056 0.2122028
-C 1.6505936 -0.0523195 -1.8126358
-H 1.4703696 0.2455573 -3.1008656
-C 2.1614386 -1.1832978 -1.2493683
-H 2.4429685 -2.3238559 -1.5832072
-C 1.6909201 1.0072069 -0.8087489
-H 1.5455699 2.1717466 -0.9647103
-C 2.3143809 0.5414169 0.3728783
-H 2.3259240 1.1934724 1.2379783
-C -1.7210585 0.3546402 1.8183890
-C -1.9229811 -0.8876720 1.2205989
-C -2.4402265 0.7559705 -0.3107674
-H -1.4232785 0.3936579 2.7952173
-H -1.6719271 -1.9907727 1.5355129
-H -2.7109734 1.4718733 -1.2319728
-C -1.9518079 1.4340087 0.8306938
-H -1.6699396 2.5796887 0.8562240
-C -2.4636929 -0.7514623 -0.1343962
-H -1.5464014 -1.0148503 -1.0543381
-H -3.4329214 -1.2455540 -0.1233773
-22
--388.079246857     xinge                    runpoint      142     runisomer      110     282.78
-C 2.5781727 -0.9741799 0.1138445
-H 2.0697144 -1.5239630 0.9672621
-H 3.6959997 -1.2467831 0.2002594
-C 1.6414798 -0.0530341 -1.8040536
-H 1.4562223 0.2816988 -3.0741409
-C 2.1380345 -1.1830446 -1.2399319
-H 2.4618116 -2.3122022 -1.5867766
-C 1.6797637 1.0059369 -0.8097028
-H 1.5209315 2.2116344 -0.9799815
-C 2.3172972 0.5419358 0.3851189
-H 2.3104256 1.2015061 1.1991768
-C -1.7005231 0.3483556 1.8155183
-C -1.9172257 -0.8860581 1.2099636
-C -2.4330272 0.7540195 -0.3127649
-H -1.4231389 0.3980108 2.8059147
-H -1.6239009 -1.9795419 1.5557748
-H -2.7376329 1.4546714 -1.1893284
-C -1.9455731 1.4366647 0.8252806
-H -1.6403428 2.5841689 0.8206340
-C -2.4548128 -0.7547637 -0.1417076
-H -1.5785060 -1.0198471 -1.0738215
-H -3.3718933 -1.2395229 -0.1415076
-22
--388.115492967     xinge                    runpoint      141     runisomer      110     371.713
-C 2.5689589 -0.9702221 0.1182414
-H 2.0459980 -1.5342121 0.9710990
-H 3.6925146 -1.2614721 0.1879705
-C 1.6324061 -0.0527719 -1.7987279
-H 1.4450635 0.3023981 -3.0074905
-C 2.1150627 -1.1858943 -1.2321725
-H 2.4679137 -2.2700634 -1.5913516
-C 1.6701579 1.0066631 -0.8087104
-H 1.4955500 2.2185114 -0.9929374
-C 2.3185100 0.5421615 0.3933746
-H 2.3004525 1.2115972 1.1760009
-C -1.6803945 0.3407693 1.8103383
-C -1.9101427 -0.8854632 1.2009003
-C -2.4260778 0.7553135 -0.3145461
-H -1.4146358 0.4079958 2.8371772
-H -1.5840556 -1.9435596 1.5754851
-H -2.7603366 1.4181681 -1.1362887
-C -1.9395234 1.4386096 0.8184256
-H -1.6195701 2.5624710 0.7890941
-C -2.4422896 -0.7559884 -0.1510975
-H -1.6364529 -1.0256746 -1.0688565
-H -3.3293845 -1.2447908 -0.1703326
-22
--388.133911590     xinge                    runpoint      140     runisomer      110     413.573
-C 2.5606329 -0.9651937 0.1258260
-H 2.0278765 -1.5418047 0.9630625
-H 3.6737401 -1.2715161 0.1759919
-C 1.6232835 -0.0513458 -1.7963541
-H 1.4366014 0.3063534 -2.9061675
-C 2.0926717 -1.1914383 -1.2260379
-H 2.4609419 -2.2023283 -1.5975041
-C 1.6621816 1.0093218 -0.8055921
-H 1.4704252 2.1911812 -1.0025075
-C 2.3178420 0.5418849 0.3968973
-H 2.2963051 1.2281873 1.1754191
-C -1.6605408 0.3323031 1.8037696
-C -1.9014813 -0.8857485 1.1936465
-C -2.4192720 0.7591154 -0.3153229
-H -1.4011874 0.4218295 2.8753227
-H -1.5533096 -1.8866876 1.5933524
-H -2.7817575 1.3706684 -1.0840143
-C -1.9335397 1.4394567 0.8102229
-H -1.6074485 2.5185542 0.7628517
-C -2.4257324 -0.7547162 -0.1624035
-H -1.7146541 -1.0327320 -1.0416015
-H -3.3161103 -1.2658625 -0.2090585
-22
--388.106610678     xinge                    runpoint      139     runisomer      110     348.955
-C 2.5529698 -0.9593150 0.1362925
-H 2.0159799 -1.5459968 0.9443405
-H 3.6411976 -1.2768636 0.1652606
-C 1.6141952 -0.0488796 -1.7957938
-H 1.4291550 0.2948987 -2.7838097
-C 2.0707757 -1.1985548 -1.2212657
-H 2.4431439 -2.1203471 -1.6078599
-C 1.6558848 1.0134541 -0.8003071
-H 1.4459925 2.1333612 -1.0080671
-C 2.3151959 0.5414652 0.3958769
-H 2.2981477 1.2487134 1.1951247
-C -1.6408404 0.3234654 1.7968178
-C -1.8912043 -0.8864357 1.1881956
-C -2.4122534 0.7641946 -0.3139665
-H -1.3860269 0.4372572 2.9059494
-H -1.5307315 -1.8177318 1.6098986
-H -2.8078906 1.3251874 -1.0486511
-C -1.9276164 1.4384644 0.8008673
-H -1.6020698 2.4621078 0.7427573
-C -2.4064960 -0.7511743 -0.1749945
-H -1.8019843 -1.0430045 -1.0003715
-H -3.3268816 -1.2980125 -0.2553217
-22
--388.081161384     xinge                    runpoint      138     runisomer      110     293.303
-C 2.5455710 -0.9527049 0.1489815
-H 2.0093334 -1.5474381 0.9185964
-H 3.5999387 -1.2783225 0.1568164
-C 1.6055594 -0.0461318 -1.7942482
-H 1.4174304 0.2760868 -2.6723787
-C 2.0489318 -1.2052675 -1.2172549
-H 2.4209737 -2.0440722 -1.6286651
-C 1.6513250 1.0180842 -0.7928984
-H 1.4216130 2.0554154 -1.0098613
-C 2.3105508 0.5416829 0.3912114
-H 2.3059863 1.2653923 1.2260778
-C -1.6212710 0.3147897 1.7901294
-C -1.8795424 -0.8866679 1.1842038
-C -2.4046032 0.7693178 -0.3096254
-H -1.3710807 0.4521088 2.9192259
-H -1.5129580 -1.7508188 1.6282609
-H -2.8456586 1.2935808 -1.0444712
-C -1.9218915 1.4344933 0.7906904
-H -1.5993293 2.4092837 0.7290019
-C -2.3873807 -0.7457572 -0.1872819
-H -1.8789153 -1.0624625 -0.9653649
-H -3.3473204 -1.3306003 -0.3047956
-22
--388.108482231     xinge                    runpoint      137     runisomer      110     352.149
-C 2.5379079 -0.9453597 0.1629774
-H 2.0053854 -1.5481609 0.8915309
-H 3.5582491 -1.2776454 0.1515551
-C 1.5982868 -0.0446623 -1.7869947
-H 1.3901834 0.2675348 -2.6259183
-C 2.0264442 -1.2092598 -1.2130904
-H 2.4041767 -1.9973291 -1.6693291
-C 1.6486663 1.0214979 -0.7833933
-H 1.3943294 1.9775246 -1.0100463
-C 2.3039855 0.5432899 0.3840106
-H 2.3193666 1.2704315 1.2581966
-C -1.6018951 0.3067942 1.7839522
-C -1.8669357 -0.8854404 1.1810395
-C -2.3964859 0.7740302 -0.3028446
-H -1.3570352 0.4646573 2.9105795
-H -1.4948048 -1.7026071 1.6537919
-H -2.8952654 1.2769655 -1.0712266
-C -1.9165688 1.4263382 0.7801874
-H -1.5938494 2.3790996 0.7211924
-C -2.3713016 -0.7383647 -0.1967888
-H -1.9222918 -1.1019826 -0.9665905
-H -3.3652063 -1.3540345 -0.3524334
-22
--388.128046230     xinge                    runpoint      136     runisomer      110     401.016
-C 2.5294446 -0.9371748 0.1772765
-H 2.0005022 -1.5511238 0.8698239
-H 3.5259375 -1.2771812 0.1499893
-C 1.5928846 -0.0451748 -1.7718430
-H 1.3400639 0.2782280 -2.6694776
-C 2.0031005 -1.2096278 -1.2082110
-H 2.3975598 -1.9894348 -1.7338910
-C 1.6482436 1.0214582 -0.7717331
-H 1.3579773 1.9278249 -1.0132299
-C 2.2957011 0.5467287 0.3753458
-H 2.3373147 1.2591002 1.2837255
-C -1.5828187 0.2999401 1.7782048
-C -1.8537364 -0.8822960 1.1781839
-C -2.3888733 0.7785432 -0.2956122
-H -1.3435764 0.4738364 2.8801666
-H -1.4727753 -1.6838124 1.6901060
-H -2.9477278 1.2671302 -1.1139789
-C -1.9115777 1.4137187 0.7699813
-H -1.5828034 2.3818572 0.7191163
-C -2.3593136 -0.7291736 -0.2026439
-H -1.9257107 -1.1658154 -1.0139599
-H -3.3738415 -1.3623999 -0.3938234
-22
--388.113785326     xinge                    runpoint      135     runisomer      110     367.986
-C 2.5198552 -0.9281065 0.1910172
-H 1.9913268 -1.5588495 0.8591251
-H 3.5104082 -1.2787483 0.1521919
-C 1.5882462 -0.0461419 -1.7527175
-H 1.2777940 0.2927316 -2.7578407
-C 1.9796886 -1.2077499 -1.2031151
-H 2.3949759 -2.0063572 -1.8124077
-C 1.6501906 1.0168347 -0.7580935
-H 1.3073177 1.9237161 -1.0227409
-C 2.2860391 0.5520573 0.3662360
-H 2.3584945 1.2301922 1.2980195
-C -1.5641805 0.2945868 1.7724860
-C -1.8398729 -0.8779035 1.1757017
-C -2.3829392 0.7829762 -0.2902026
-H -1.3294315 0.4795062 2.8329218
-H -1.4488427 -1.6919479 1.7339331
-H -2.9920728 1.2561674 -1.1560168
-C -1.9063142 1.3980119 0.7607582
-H -1.5691466 2.4100969 0.7232502
-C -2.3504308 -0.7196402 -0.2068754
-H -1.9035479 -1.2405822 -1.0824690
-H -3.3703253 -1.3528350 -0.4257338
-22
--388.085336516     xinge                    runpoint      134     runisomer      110     297.841
-C 2.5092006 -0.9184362 0.2036366
-H 1.9765890 -1.5715176 0.8618355
-H 3.5124712 -1.2822178 0.1580731
-C 1.5829871 -0.0461072 -1.7338227
-H 1.2172310 0.2970901 -2.8438624
-C 1.9572987 -1.2056644 -1.1987718
-H 2.3869281 -2.0283484 -1.8887308
-C 1.6537110 1.0091891 -0.7434620
-H 1.2462261 1.9532796 -1.0347560
-C 2.2755016 0.5589314 0.3576962
-H 2.3814328 1.1856409 1.2995581
-C -1.5461646 0.2909289 1.7660179
-C -1.8249844 -0.8736462 1.1741069
-C -2.3795707 0.7871169 -0.2884377
-H -1.3122301 0.4827741 2.7791638
-H -1.4288007 -1.7155619 1.7763840
-H -3.0206483 1.2402972 -1.1861274
-C -1.8999077 1.3815000 0.7532264
-H -1.5589621 2.4462049 0.7339791
-C -2.3435112 -0.7113937 -0.2116399
-H -1.8703816 -1.3092067 -1.1449972
-H -3.3537742 -1.3246634 -0.4462133
-22
--388.067738064     xinge                    runpoint      133     runisomer      110     253.336
-C 2.4978761 -0.9088612 0.2149009
-H 1.9578758 -1.5860944 0.8764402
-H 3.5260888 -1.2852941 0.1676738
-C 1.5762722 -0.0444918 -1.7173730
-H 1.1662219 0.2869512 -2.9043378
-C 1.9366930 -1.2048137 -1.1958603
-H 2.3673337 -2.0426163 -1.9502730
-C 1.6572906 1.0013521 -0.7293749
-H 1.1853555 1.9913997 -1.0415180
-C 2.2647246 0.5666366 0.3506972
-H 2.4048458 1.1301968 1.2902376
-C -1.5290045 0.2889695 1.7577025
-C -1.8087776 -0.8708337 1.1738542
-C -2.3792389 0.7906060 -0.2914753
-H -1.2885291 0.4860445 2.7338009
-H -1.4178890 -1.7429830 1.8085827
-H -3.0297115 1.2189890 -1.1987224
-C -1.8916693 1.3662043 0.7479838
-H -1.5571700 2.4744785 0.7509723
-C -2.3378217 -0.7053817 -0.2179365
-H -1.8342491 -1.3610253 -1.1872893
-H -3.3252583 -1.2793225 -0.4545938
-22
--388.071609690     xinge                    runpoint      132     runisomer      110     262.712
-C 2.4863566 -0.9002951 0.2247795
-H 1.9385923 -1.5975329 0.8989413
-H 3.5422745 -1.2848298 0.1811156
-C 1.5676791 -0.0412415 -1.7043759
-H 1.1283448 0.2627382 -2.9300950
-C 1.9182597 -1.2059260 -1.1946495
-H 2.3338212 -2.0433672 -1.9897463
-C 1.6594454 0.9956306 -0.7173153
-H 1.1342257 2.0197047 -1.0373986
-C 2.2543787 0.5741823 0.3460091
-H 2.4280771 1.0710478 1.2758865
-C -1.5128879 0.2886129 1.7466044
-C -1.7912014 -0.8703686 1.1750737
-C -2.3819631 0.7931335 -0.2997093
-H -1.2549499 0.4919780 2.7105233
-H -1.4188581 -1.7662024 1.8247630
-H -3.0187710 1.1937557 -1.1926134
-C -1.8812968 1.3533965 0.7453054
-H -1.5661339 2.4854365 0.7733821
-C -2.3326979 -0.7018701 -0.2259176
-H -1.7992372 -1.3909941 -1.2039558
-H -3.2891445 -1.2209763 -0.4516602
-22
--388.093546433     xinge                    runpoint      131     runisomer      110     318.772
-C 2.4750128 -0.8935719 0.2332994
-H 1.9222228 -1.6009047 0.9249268
-H 3.5530754 -1.2782911 0.1983794
-C 1.5570141 -0.0365830 -1.6952648
-H 1.1051345 0.2265240 -2.9179787
-C 1.9021230 -1.2091655 -1.1951345
-H 2.2863983 -2.0292567 -2.0038409
-C 1.6590436 0.9934706 -0.7084334
-H 1.0986322 2.0292394 -1.0200548
-C 2.2450285 0.5804708 0.3440350
-H 2.4514640 1.0166950 1.2657837
-C -1.4977567 0.2898457 1.7327606
-C -1.7724289 -0.8727413 1.1775715
-C -2.3872489 0.7945045 -0.3126579
-H -1.2106762 0.5013158 2.7120480
-H -1.4321176 -1.7809822 1.8225032
-H -2.9906335 1.1678419 -1.1710145
-C -1.8689108 1.3436046 0.7449859
-H -1.5860481 2.4753060 0.8002278
-C -2.3271547 -0.7005831 -0.2352703
-H -1.7678692 -1.3971714 -1.1937437
-H -3.2551618 -1.1572509 -0.4399270
-22
--388.124085450     xinge                    runpoint      130     runisomer      110     395.244
-C 2.4640543 -0.8892649 0.2404520
-H 1.9111927 -1.5928783 0.9508901
-H 3.5534274 -1.2644396 0.2191850
-C 1.5442344 -0.0309374 -1.6901220
-H 1.0969813 0.1810679 -2.8679267
-C 1.8882014 -1.2142207 -1.1970896
-H 2.2267587 -2.0022525 -1.9925137
-C 1.6553852 0.9956199 -0.7034124
-H 1.0812562 2.0173703 -0.9894826
-C 2.2370309 0.5845905 0.3448509
-H 2.4760149 0.9744878 1.2692237
-C -1.4832104 0.2927767 1.7173525
-C -1.7528102 -0.8780475 1.1808963
-C -2.3940043 0.7945490 -0.3288646
-H -1.1587315 0.5121219 2.7279250
-H -1.4562528 -1.7864376 1.8023362
-H -2.9524855 1.1467091 -1.1431899
-C -1.8550000 1.3367298 0.7463634
-H -1.6154826 2.4452239 0.8306473
-C -2.3197687 -0.7008753 -0.2454365
-H -1.7421342 -1.3793566 -1.1574228
-H -3.2387603 -1.0984954 -0.4233352
-22
--388.142238977     xinge                    runpoint      129     runisomer      110     436.892
-C 2.4535408 -0.8876237 0.2461806
-H 1.9064690 -1.5722636 0.9747191
-H 3.5415201 -1.2434378 0.2430013
-C 1.5294599 -0.0248908 -1.6886389
-H 1.1028590 0.1298709 -2.7834935
-C 1.8762122 -1.2202736 -1.1999949
-H 2.1583390 -1.9682552 -1.9598056
-C 1.6482479 1.0022041 -0.7023512
-H 1.0821745 1.9860361 -0.9473687
-C 2.2305458 0.5860951 0.3484960
-H 2.5019848 0.9479210 1.2896405
-C -1.4686819 0.2974237 1.7019225
-C -1.7328108 -0.8859209 1.1844029
-C -2.4005483 0.7929734 -0.3459439
-H -1.1041753 0.5215802 2.7433032
-H -1.4883264 -1.7853260 1.7677434
-H -2.9166553 1.1385419 -1.1259954
-C -1.8403145 1.3321364 0.7484804
-H -1.6517322 2.4015267 0.8641194
-C -2.3092943 -0.7021126 -0.2558215
-H -1.7234587 -1.3390683 -1.0977391
-H -3.2538483 -1.0532112 -0.4051944
-22
--388.121908062     xinge                    runpoint      128     runisomer      110     387.557
-C 2.4434002 -0.8885666 0.2503872
-H 1.9075133 -1.5400704 0.9958282
-H 3.5187743 -1.2167569 0.2690978
-C 1.5131132 -0.0191741 -1.6897724
-H 1.1185262 0.0776853 -2.6762634
-C 1.8656630 -1.2258897 -1.2028136
-H 2.0865927 -1.9391324 -1.9160665
-C 1.6379869 1.0126258 -0.7047085
-H 1.0981954 1.9424731 -0.8970680
-C 2.2256012 0.5850564 0.3551095
-H 2.5276226 0.9362148 1.3219548
-C -1.4536635 0.3035179 1.6876899
-C -1.7129565 -0.8954177 1.1872812
-C -2.4051063 0.7894446 -0.3612848
-H -1.0517207 0.5277431 2.7467593
-H -1.5241958 -1.7848270 1.7253421
-H -2.8962258 1.1519468 -1.1382894
-C -1.8257140 1.3287028 0.7502971
-H -1.6912860 2.3564361 0.9008171
-C -2.2959208 -0.7040043 -0.2658415
-H -1.7113563 -1.2809667 -1.0212884
-H -3.2991741 -1.0226627 -0.3859317
-22
--388.095350558     xinge                    runpoint      127     runisomer      110     330.094
-C 2.4334258 -0.8917008 0.2529360
-H 1.9123437 -1.4993294 1.0151894
-H 3.4897832 -1.1870180 0.2966403
-C 1.4962490 -0.0145894 -1.6909397
-H 1.1323147 0.0307068 -2.5757612
-C 1.8559511 -1.2290434 -1.2039161
-H 2.0179793 -1.9334329 -1.8786313
-C 1.6256544 1.0253304 -0.7093735
-H 1.1210084 1.9020376 -0.8437377
-C 2.2220762 0.5818923 0.3646813
-H 2.5497532 0.9363060 1.3564180
-C -1.4377941 0.3104750 1.6753843
-C -1.6937402 -0.9050983 1.1886456
-C -2.4068878 0.7841567 -0.3736853
-H -1.0046852 0.5299558 2.7323167
-H -1.5594806 -1.7958749 1.6839101
-H -2.8937336 1.1884707 -1.1838463
-C -1.8119663 1.3250667 0.7508539
-H -1.7309783 2.3259773 0.9418448
-C -2.2816105 -0.7061619 -0.2744770
-H -1.6999319 -1.2158844 -0.9423760
-H -3.3576376 -1.0028647 -0.3645858
-22
--388.117213199     xinge                    runpoint      126     runisomer      110     375.225
-C 2.4233030 -0.8963958 0.2536716
-H 1.9178056 -1.4546059 1.0351532
-H 3.4617770 -1.1576126 0.3248209
-C 1.4807557 -0.0117272 -1.6876551
-H 1.1224141 -0.0058368 -2.5344517
-C 1.8467219 -1.2279910 -1.2018582
-H 1.9559187 -1.9673819 -1.8624045
-C 1.6129425 1.0378059 -0.7149390
-H 1.1367220 1.8889625 -0.7932158
-C 2.2196792 0.5771756 0.3768117
-H 2.5653180 0.9447787 1.3839133
-C -1.4208614 0.3174935 1.6653144
-C -1.6754842 -0.9135721 1.1878383
-C -2.4063351 0.7781040 -0.3838739
-H -0.9647661 0.5286387 2.6988534
-H -1.5912663 -1.8276981 1.6505956
-H -2.8990731 1.2391529 -1.2459436
-C -1.7995812 1.3203621 0.7494114
-H -1.7694430 2.3213207 0.9882525
-C -2.2693126 -0.7074579 -0.2798183
-H -1.6734799 -1.1628070 -0.8855645
-H -3.4098049 -0.9901905 -0.3414575
-22
--388.130828652     xinge                    runpoint      125     runisomer      110     407.756
-C 2.4127113 -0.9019512 0.2524873
-H 1.9203417 -1.4109297 1.0586298
-H 3.4426180 -1.1319106 0.3529767
-C 1.4676762 -0.0105653 -1.6776847
-H 1.0762683 -0.0319251 -2.5796273
-C 1.8381091 -1.2229176 -1.1967418
-H 1.8983117 -2.0370090 -1.8636296
-C 1.6013976 1.0478777 -0.7201462
-H 1.1339243 1.9228581 -0.7487271
-C 2.2180007 0.5715128 0.3907743
-H 2.5723671 0.9587123 1.3985581
-C -1.4028120 0.3237088 1.6574121
-C -1.6583020 -0.9203243 1.1847634
-C -2.4041705 0.7724985 -0.3930824
-H -0.9318273 0.5250665 2.6496072
-H -1.6188217 -1.8793431 1.6264984
-H -2.9007631 1.2917124 -1.3039959
-C -1.7888316 1.3149796 0.7456362
-H -1.8068306 2.3393682 1.0385237
-C -2.2616263 -0.7067202 -0.2800970
-H -1.6140055 -1.1389932 -0.8731089
-H -3.4423029 -0.9831227 -0.3182005
-22
--388.107908437     xinge                    runpoint      124     runisomer      110     354.099
-C 2.4015222 -0.9078162 0.2494677
-H 1.9173033 -1.3722963 1.0873532
-H 3.4371230 -1.1122562 0.3804577
-C 1.4554731 -0.0108490 -1.6648503
-H 1.0110246 -0.0485736 -2.6687666
-C 1.8303440 -1.2157833 -1.1897958
-H 1.8422912 -2.1204832 -1.8651563
-C 1.5912750 1.0557670 -0.7240478
-H 1.1161880 1.9958903 -0.7102779
-C 2.2165888 0.5654629 0.4056640
-H 2.5703404 0.9759221 1.3981447
-C -1.3838016 0.3283243 1.6511841
-C -1.6422327 -0.9258371 1.1797976
-C -2.4008495 0.7682944 -0.4020787
-H -0.9033870 0.5213049 2.5923803
-H -1.6421383 -1.9389760 1.6074478
-H -2.8921168 1.3366266 -1.3444408
-C -1.7799224 1.3102228 0.7396504
-H -1.8428333 2.3660616 1.0878328
-C -2.2585561 -0.7044251 -0.2758818
-H -1.5275463 -1.1408830 -0.8995406
-H -3.4484233 -0.9814774 -0.2967529
-22
--388.078096029     xinge                    runpoint      123     runisomer      110     280.247
-C 2.3899443 -0.9137118 0.2450427
-H 1.9080525 -1.3406690 1.1200906
-H 3.4441205 -1.0994999 0.4062141
-C 1.4423559 -0.0123500 -1.6533171
-H 0.9466971 -0.0555370 -2.7552685
-C 1.8234474 -1.2086624 -1.1820488
-H 1.7875389 -2.1964155 -1.8531341
-C 1.5819771 1.0633671 -0.7258080
-H 1.0963113 2.0810309 -0.6784133
-C 2.2149669 0.5594959 0.4204583
-H 2.5600580 0.9951351 1.3839630
-C -1.3642481 0.3306848 1.6456743
-C -1.6273424 -0.9309104 1.1733837
-C -2.3965540 0.7660982 -0.4111484
-H -0.8742546 0.5201274 2.5393584
-H -1.6605917 -1.9921113 1.5885971
-H -2.8707205 1.3680361 -1.3608129
-C -1.7730398 1.3073204 0.7318354
-H -1.8760282 2.3871851 1.1303443
-C -2.2580710 -0.7019979 -0.2692138
-H -1.4396021 -1.1528495 -0.9418555
-H -3.4264921 -0.9856593 -0.2787616
-22
--388.066287699     xinge                    runpoint      122     runisomer      110     249.462
-C 2.3784477 -0.9195608 0.2399823
-H 1.8939337 -1.3162431 1.1525134
-H 3.4572857 -1.0934335 0.4286145
-C 1.4273953 -0.0147176 -1.6451243
-H 0.8935274 -0.0532960 -2.8161701
-C 1.8172792 -1.2030001 -1.1740052
-H 1.7353359 -2.2512911 -1.8212964
-C 1.5730627 1.0722061 -0.7247337
-H 1.0840819 2.1551830 -0.6547047
-C 2.2126368 0.5539553 0.4340274
-H 2.5436405 1.0162240 1.3605698
-C -1.3447397 0.3303316 1.6397157
-C -1.6136948 -0.9361040 1.1658155
-C -2.3912872 0.7662081 -0.4202613
-H -0.8378390 0.5243822 2.5037672
-H -1.6730592 -2.0280539 1.5670257
-H -2.8368727 1.3830048 -1.3515403
-C -1.7683053 1.3069349 0.7226455
-H -1.9046076 2.3938123 1.1613327
-C -2.2582940 -0.7003637 -0.2616590
-H -1.3700897 -1.1639773 -0.9825594
-H -3.3790456 -0.9965562 -0.2655467
-22
--388.075186516     xinge                    runpoint      121     runisomer      110     271.221
-C 2.3675509 -0.9253290 0.2352017
-H 1.8772169 -1.2984881 1.1789493
-H 3.4687611 -1.0935030 0.4458245
-C 1.4102367 -0.0175127 -1.6409448
-H 0.8556476 -0.0430444 -2.8426225
-C 1.8116277 -1.1996219 -1.1658467
-H 1.6873421 -2.2782492 -1.7685159
-C 1.5644262 1.0828791 -0.7204222
-H 1.0840317 2.2053632 -0.6404108
-C 2.2091073 0.5490267 0.4452059
-H 2.5242101 1.0402863 1.3350481
-C -1.3256818 0.3271003 1.6325975
-C -1.6013156 -0.9416095 1.1572515
-C -2.3849283 0.7686172 -0.4291306
-H -0.7904513 0.5354119 2.4921113
-H -1.6784209 -2.0413527 1.5418881
-H -2.7929058 1.3813060 -1.3191126
-C -1.7657260 1.3091792 0.7125374
-H -1.9270210 2.3824125 1.1778215
-C -2.2578308 -0.6997864 -0.2540802
-H -1.3285872 -1.1694182 -1.0126874
-H -3.3135181 -1.0159152 -0.2581755
-22
--388.096513755     xinge                    runpoint      120     runisomer      110     325.617
-C 2.3576533 -0.9309252 0.2315333
-H 1.8600003 -1.2869735 1.1944701
-H 3.4721973 -1.0992089 0.4563549
-C 1.3908347 -0.0203045 -1.6407773
-H 0.8344933 -0.0262382 -2.8318260
-C 1.8062419 -1.1988285 -1.1576106
-H 1.6450406 -2.2751345 -1.6966951
-C 1.5561315 1.0952795 -0.7127859
-H 1.0973341 2.2260101 -0.6360093
-C 2.2039621 0.5447908 0.4529844
-H 2.5050639 1.0689650 1.3148559
-C -1.3069664 0.3211958 1.6245207
-C -1.5901718 -0.9472816 1.1477716
-C -2.3772249 0.7729310 -0.4371148
-H -0.7351371 0.5516951 2.4990897
-H -1.6758744 -2.0313855 1.5139467
-H -2.7434477 1.3663381 -1.2711276
-C -1.7651839 1.3137315 0.7019334
-H -1.9422667 2.3538781 1.1786165
-C -2.2552901 -0.7000559 -0.2469695
-H -1.3184445 -1.1674636 -1.0281829
-H -3.2435316 -1.0470178 -0.2575073
-22
--388.120776176     xinge                    runpoint      119     runisomer      110     386.093
-C 2.3489756 -0.9361816 0.2295712
-H 1.8436200 -1.2816630 1.1961215
-H 3.4640186 -1.1101781 0.4594072
-C 1.3693529 -0.0227531 -1.6442137
-H 0.8300344 -0.0044234 -2.7841270
-C 1.8008474 -1.2003865 -1.1492349
-H 1.6093597 -2.2442732 -1.6101307
-C 1.5483155 1.1088279 -0.7020160
-H 1.1231423 2.2166794 -0.6412238
-C 2.1969669 0.5413778 0.4567936
-H 2.4884212 1.1026750 1.3044214
-C -1.2881388 0.3131077 1.6162096
-C -1.5801661 -0.9526363 1.1374020
-C -2.3677523 0.7782084 -0.4430164
-H -0.6796276 0.5695787 2.5125301
-H -1.6650914 -2.0023184 1.4853685
-H -2.6961531 1.3470379 -1.2226008
-C -1.7664199 1.3198905 0.6911910
-H -1.9501172 2.3133459 1.1645497
-C -2.2491573 -0.7006495 -0.2406716
-H -1.3397393 -1.1577548 -1.0274807
-H -3.1870895 -1.0947341 -0.2642173
-22
--388.130615070     xinge                    runpoint      118     runisomer      110     407.693
-C 2.3415571 -0.9408701 0.2296130
-H 1.8284607 -1.2829126 1.1833375
-H 3.4436603 -1.1261431 0.4550035
-C 1.3461908 -0.0246490 -1.6504307
-H 0.8404123 0.0208117 -2.7036914
-C 1.7952030 -1.2033707 -1.1405097
-H 1.5799298 -2.1945013 -1.5159450
-C 1.5411775 1.1225240 -0.6885266
-H 1.1587845 2.1821213 -0.6550706
-C 2.1881288 0.5391205 0.4566908
-H 2.4746588 1.1389341 1.3029780
-C -1.2687971 0.3034316 1.6082865
-C -1.5711298 -0.9567956 1.1261008
-C -2.3559731 0.7829717 -0.4451380
-H -0.6315356 0.5851283 2.5212144
-H -1.6463187 -1.9637475 1.4597990
-H -2.6610624 1.3379211 -1.1954658
-C -1.7690118 1.3265482 0.6805391
-H -1.9514167 2.2708994 1.1390935
-C -2.2385730 -0.7010791 -0.2354530
-H -1.3900161 -1.1407248 -1.0108162
-H -3.1564740 -1.1622935 -0.2786579
-22
--388.110966995     xinge                    runpoint      117     runisomer      110     362.021
-C 2.3352491 -0.9447018 0.2316423
-H 1.8138972 -1.2914256 1.1579751
-H 3.4135712 -1.1469584 0.4440196
-C 1.3221558 -0.0259433 -1.6578523
-H 0.8596914 0.0481117 -2.6030497
-C 1.7892295 -1.2059142 -1.1310258
-H 1.5536815 -2.1447968 -1.4244972
-C 1.5350559 1.1348014 -0.6729010
-H 1.1991624 2.1346998 -0.6759784
-C 2.1776544 0.5385204 0.4532386
-H 2.4627914 1.1727585 1.3058783
-C -1.2487730 0.2927646 1.6010391
-C -1.5628319 -0.9585366 1.1137657
-C -2.3417005 0.7860056 -0.4423810
-H -0.5958648 0.5952317 2.5181943
-H -1.6202711 -1.9303609 1.4421879
-H -2.6451648 1.3500914 -1.2060744
-C -1.7723656 1.3322310 0.6700463
-H -1.9482234 2.2415648 1.1086380
-C -2.2243416 -0.7014117 -0.2314757
-H -1.4632687 -1.1180255 -0.9811168
-H -3.1475016 -1.2452652 -0.3000874
-22
--388.097853454     xinge                    runpoint      116     runisomer      110     333.05
-C 2.3297244 -0.9473253 0.2353492
-H 1.7982964 -1.3081920 1.1240610
-H 3.3791267 -1.1726720 0.4281230
-C 1.2988233 -0.0268209 -1.6634308
-H 0.8731823 0.0776811 -2.5122582
-C 1.7830944 -1.2054054 -1.1203557
-H 1.5240905 -2.1229782 -1.3469655
-C 1.5304528 1.1433877 -0.6557961
-H 1.2364343 2.0968700 -0.7024834
-C 2.1658612 0.5400427 0.4472450
-H 2.4515408 1.1987793 1.3077381
-C -1.2281292 0.2816773 1.5944671
-C -1.5550288 -0.9567502 1.1003452
-C -2.3256433 0.7874525 -0.4357366
-H -0.5747297 0.5978881 2.5007628
-H -1.5875550 -1.9168005 1.4371666
-H -2.6458654 1.3783835 -1.2480596
-C -1.7757937 1.3355379 0.6598043
-H -1.9429075 2.2407533 1.0803345
-C -2.2086619 -0.7021564 -0.2285763
-H -1.5473183 -1.0941160 -0.9469294
-H -3.1456096 -1.3317895 -0.3260322
-22
--388.116109446     xinge                    runpoint      115     runisomer      110     371.877
-C 2.3245221 -0.9483332 0.2402333
-H 1.7793006 -1.3342946 1.0869996
-H 3.3478255 -1.2035634 0.4095088
-C 1.2785484 -0.0278295 -1.6626920
-H 0.8566460 0.1136825 -2.4792574
-C 1.7768666 -1.2002323 -1.1086137
-H 1.4857240 -2.1463164 -1.2883906
-C 1.5277754 1.1459794 -0.6378324
-H 1.2630388 2.0941199 -0.7345056
-C 2.1531404 0.5439265 0.4396004
-H 2.4400722 1.2131219 1.3046741
-C -1.2071174 0.2707051 1.5883595
-C -1.5475178 -0.9513275 1.0860830
-C -2.3090804 0.7882686 -0.4276347
-H -0.5675699 0.5922808 2.4698951
-H -1.5481541 -1.9274906 1.4456544
-H -2.6546239 1.4074280 -1.3002215
-C -1.7787043 1.3360673 0.6503552
-H -1.9360518 2.2736976 1.0568943
-C -2.1942798 -0.7034582 -0.2258083
-H -1.6212938 -1.0785921 -0.9267428
-H -3.1387319 -1.4094415 -0.3530004
-22
--388.119895496     xinge                    runpoint      114     runisomer      110     380.931
-C 2.3191838 -0.9473618 0.2458062
-H 1.7547541 -1.3703373 1.0518927
-H 3.3268315 -1.2398418 0.3903380
-C 1.2623216 -0.0293629 -1.6539867
-H 0.8008190 0.1593429 -2.5205692
-C 1.7699936 -1.1915606 -1.0965622
-H 1.4414979 -2.2015066 -1.2455508
-C 1.5267376 1.1422391 -0.6197236
-H 1.2783921 2.1319561 -0.7722000
-C 2.1399720 0.5500573 0.4312737
-H 2.4282322 1.2142110 1.2950988
-C -1.1861780 0.2603220 1.5822837
-C -1.5400770 -0.9434897 1.0716257
-C -2.2932231 0.7890780 -0.4203973
-H -0.5710133 0.5790368 2.4303021
-H -1.5021408 -1.9527664 1.4631979
-H -2.6639821 1.4248753 -1.3442733
-C -1.7806864 1.3348646 0.6428314
-H -1.9257461 2.3300447 1.0345170
-C -2.1836444 -0.7048802 -0.2216540
-H -1.6620940 -1.0840198 -0.9451991
-H -3.1213432 -1.4695023 -0.3775691
-22
--388.096798308     xinge                    runpoint      113     runisomer      110     325.967
-C 2.3134363 -0.9442928 0.2518133
-H 1.7241738 -1.4154339 1.0214535
-H 3.3192702 -1.2807914 0.3721058
-C 1.2484330 -0.0307899 -1.6407666
-H 0.7269339 0.2071907 -2.5946062
-C 1.7616327 -1.1818936 -1.0849522
-H 1.3993879 -2.2615025 -1.2139200
-C 1.5263336 1.1343696 -0.6026633
-H 1.2887660 2.1892122 -0.8122784
-C 2.1269502 0.5579131 0.4233420
-H 2.4165881 1.2029001 1.2798608
-C -1.1659721 0.2508809 1.5755355
-C -1.5323784 -0.9350181 1.0577980
-C -2.2789970 0.7899514 -0.4157058
-H -0.5785241 0.5605989 2.3908758
-H -1.4507604 -1.9773876 1.4826981
-H -2.6694665 1.4245342 -1.3697637
-C -1.7813938 1.3336540 0.6384789
-H -1.9095947 2.3921599 1.0074840
-C -2.1773118 -0.7065247 -0.2161501
-H -1.6652340 -1.1122715 -1.0074203
-H -3.0926579 -1.5071108 -0.3969242
-22
--388.073676930     xinge                    runpoint      112     runisomer      110     268.555
-C 2.3072686 -0.9394187 0.2582948
-H 1.6897307 -1.4664258 0.9951535
-H 3.3222341 -1.3238917 0.3555079
-C 1.2350784 -0.0312432 -1.6264381
-H 0.6564598 0.2477467 -2.6615321
-C 1.7511863 -1.1731871 -1.0742456
-H 1.3657821 -2.3063179 -1.1910919
-C 1.5254308 1.1251344 -0.5882542
-H 1.3001018 2.2406892 -0.8490270
-C 2.1147444 0.5666038 0.4169162
-H 2.4064518 1.1823831 1.2622640
-C -1.1473186 0.2426008 1.5671966
-C -1.5240095 -0.9274563 1.0453217
-C -2.2670141 0.7906512 -0.4145824
-H -0.5811611 0.5409748 2.3637545
-H -1.3963089 -1.9893202 1.4978433
-H -2.6689180 1.4045977 -1.3722660
-C -1.7804936 1.3338879 0.6381432
-H -1.8863569 2.4449308 0.9724004
-C -2.1740381 -0.7094672 -0.2116340
-H -1.6459023 -1.1504611 -1.0899548
-H -3.0543382 -1.5202292 -0.4090864
-22
--388.068877159     xinge                    runpoint      111     runisomer      110     255.054
-C 2.3008247 -0.9334064 0.2654315
-H 1.6556516 -1.5182114 0.9705210
-H 3.3287622 -1.3650213 0.3408861
-C 1.2213337 -0.0302123 -1.6126894
-H 0.6001747 0.2757890 -2.7023064
-C 1.7383794 -1.1665320 -1.0646908
-H 1.3440406 -2.3257251 -1.1761321
-C 1.5230858 1.1166084 -0.5781138
-H 1.3152043 2.2705889 -0.8775246
-C 2.1040050 0.5750016 0.4129884
-H 2.3998581 1.1578192 1.2478521
-C -1.1308737 0.2357193 1.5565603
-C -1.5145737 -0.9218631 1.0346627
-C -2.2575334 0.7908401 -0.4173383
-H -0.5714294 0.5236913 2.3591593
-H -1.3413779 -1.9821997 1.5045041
-H -2.6619199 1.3662730 -1.3517923
-C -1.7777472 1.3363714 0.6420321
-H -1.8560293 2.4789532 0.9288456
-C -2.1725397 -0.7145631 -0.2104008
-H -1.6184553 -1.1854905 -1.1678738
-H -3.0095570 -1.5092352 -0.4131632
-22
--388.078745896     xinge                    runpoint      110     runisomer      110     279.079
-C 2.2942286 -0.9270688 0.2733276
-H 1.6265239 -1.5651187 0.9452583
-H 3.3316146 -1.3996781 0.3286528
-C 1.2068203 -0.0274942 -1.6002149
-H 0.5624185 0.2892665 -2.7098362
-C 1.7231651 -1.1623964 -1.0563948
-H 1.3353308 -2.3159826 -1.1687604
-C 1.5186302 1.1100833 -0.5735247
-H 1.3345632 2.2719387 -0.8947454
-C 2.0952460 0.5819858 0.4122701
-H 2.3991848 1.1351764 1.2431593
-C -1.1166701 0.2307305 1.5437758
-C -1.5037777 -0.9188396 1.0259699
-C -2.2504057 0.7901322 -0.4234410
-H -0.5487283 0.5088557 2.3776428
-H -1.2882316 -1.9547264 1.5008154
-H -2.6500598 1.3138220 -1.3131702
-C -1.7730900 1.3412436 0.6496924
-H -1.8193663 2.4901025 0.8785753
-C -2.1718786 -0.7218839 -0.2135857
-H -1.5904598 -1.2102672 -1.2271887
-H -2.9637955 -1.4777758 -0.4096881
-22
--388.094500318     xinge                    runpoint      109     runisomer      110     320.388
-C 2.2875054 -0.9211422 0.2819029
-H 1.6058343 -1.6023190 0.9185186
-H 3.3257584 -1.4241741 0.3193691
-C 1.1914039 -0.0230803 -1.5892773
-H 0.5446476 0.2876857 -2.6822386
-C 1.7056582 -1.1607689 -1.0493595
-H 1.3392050 -2.2779158 -1.1690462
-C 1.5117621 1.1061546 -0.5751438
-H 1.3573431 2.2437369 -0.8994899
-C 2.0887574 0.5867678 0.4151382
-H 2.4061507 1.1191000 1.2528276
-C -1.1041132 0.2283496 1.5298984
-C -1.4914992 -0.9185371 1.0190701
-C -2.2450156 0.7879838 -0.4313508
-H -0.5195665 0.4933010 2.4092239
-H -1.2383344 -1.9101233 1.4871183
-H -2.6381339 1.2557063 -1.2683396
-C -1.7666410 1.3480637 0.6601208
-H -1.7774605 2.4790066 0.8247596
-C -2.1710078 -0.7307376 -0.2213612
-H -1.5655039 -1.2220084 -1.2619268
-H -2.9268180 -1.4345786 -0.4010074
-22
--388.114542444     xinge                    runpoint      108     runisomer      110     369.986
-C 2.2805768 -0.9161467 0.2908998
-H 1.5952755 -1.6266655 0.8911288
-H 3.3091115 -1.4362491 0.3136264
-C 1.1750976 -0.0171121 -1.5798964
-H 0.5466532 0.2714615 -2.6205751
-C 1.6861346 -1.1611050 -1.0434905
-H 1.3534435 -2.2175048 -1.1774570
-C 1.5026350 1.1046899 -0.5827921
-H 1.3817796 2.1902871 -0.8924720
-C 2.0845896 0.5891397 0.4216893
-H 2.4206046 1.1109527 1.2765048
-C -1.0924641 0.2291751 1.5162127
-C -1.4778216 -0.9205621 1.0134914
-C -2.2402683 0.7835960 -0.4385498
-H -0.4921982 0.4736915 2.4407518
-H -1.1917185 -1.8564967 1.4662320
-H -2.6353092 1.2049798 -1.2379275
-C -1.7586446 1.3558790 0.6719958
-H -1.7314124 2.4513671 0.7713968
-C -2.1684534 -0.7398282 -0.2333028
-H -1.5457050 -1.2201038 -1.2700300
-H -2.9136749 -1.3939739 -0.3911292
-22
--388.124900132     xinge                    runpoint      107     runisomer      110     395.036
-C 2.2732885 -0.9123360 0.2999378
-H 1.5945715 -1.6370679 0.8653161
-H 3.2825666 -1.4353099 0.3119125
-C 1.1581027 -0.0099019 -1.5717839
-H 0.5659271 0.2421719 -2.5298180
-C 1.6650989 -1.1620756 -1.0385647
-H 1.3732949 -2.1488287 -1.1953098
-C 1.4918535 1.1046572 -0.5953917
-H 1.4052333 2.1233459 -0.8769913
-C 2.0825815 0.5894508 0.4317576
-H 2.4402781 1.1088479 1.3085947
-C -1.0812007 0.2334439 1.5036977
-C -1.4630645 -0.9238989 1.0085142
-C -2.2349815 0.7763007 -0.4424928
-H -0.4726040 0.4485234 2.4619558
-H -1.1461925 -1.8071551 1.4437130
-H -2.6516179 1.1738680 -1.2426439
-C -1.7494100 1.3632998 0.6839689
-H -1.6819230 2.4184483 0.7225099
-C -2.1627368 -0.7479063 -0.2487769
-H -1.5327483 -1.2050833 -1.2513801
-H -2.9387729 -1.3694369 -0.3835923
-22
--388.119409552     xinge                    runpoint      106     runisomer      110     385.106
-C 2.2654127 -0.9096666 0.3085640
-H 1.6014810 -1.6346456 0.8443841
-H 3.2499482 -1.4225714 0.3145074
-C 1.1410398 -0.0020095 -1.5639712
-H 0.5946657 0.2037529 -2.4235719
-C 1.6433120 -1.1613941 -1.0341510
-H 1.3912267 -2.0964998 -1.2257156
-C 1.4803301 1.1039339 -0.6110952
-H 1.4244345 2.0657138 -0.8597648
-C 2.0823827 0.5883484 0.4448717
-H 2.4618155 1.1094859 1.3412271
-C -1.0700865 0.2409850 1.4928940
-C -1.4477282 -0.9271383 1.0033423
-C -2.2288526 0.7664299 -0.4425508
-H -0.4636649 0.4182333 2.4670612
-H -1.0974352 -1.7777236 1.4265645
-H -2.6873328 1.1631114 -1.2824680
-C -1.7392744 1.3687467 0.6949434
-H -1.6288863 2.3951237 0.6809865
-C -2.1536309 -0.7548397 -0.2672450
-H -1.5277531 -1.1785393 -1.2078377
-H -3.0015415 -1.3612612 -0.3784039
-22
--388.121602170     xinge                    runpoint      105     runisomer      110     388.571
-C 2.2566662 -0.9077916 0.3162984
-H 1.6119540 -1.6227443 0.8324056
-H 3.2178718 -1.4010789 0.3213829
-C 1.1254183 0.0056649 -1.5541009
-H 0.6138608 0.1641950 -2.3327965
-C 1.6215121 -1.1567171 -1.0296420
-H 1.4005017 -2.0859928 -1.2731842
-C 1.4690089 1.0998003 -0.6277126
-H 1.4367425 2.0473476 -0.8492360
-C 2.0835285 0.5864976 0.4602858
-H 2.4820523 1.1099262 1.3674699
-C -1.0591068 0.2512718 1.4839612
-C -1.4322403 -0.9292511 0.9974809
-C -2.2226259 0.7551925 -0.4401025
-H -0.4655475 0.3847047 2.4545104
-H -1.0419992 -1.7773461 1.4189206
-H -2.7312055 1.1631977 -1.3362163
-C -1.7285681 1.3710938 0.7041842
-H -1.5716675 2.3925555 0.6478598
-C -2.1425153 -0.7614437 -0.2880390
-H -1.5299224 -1.1439853 -1.1452360
-H -3.0838497 -1.3576191 -0.3732898
-22
--388.120964890     xinge                    runpoint      104     runisomer      110     384.498
-C 2.2467510 -0.9061232 0.3226938
-H 1.6207743 -1.6064427 0.8337363
-H 3.1947185 -1.3752087 0.3321693
-C 1.1135138 0.0121477 -1.5387540
-H 0.5941750 0.1331283 -2.3026996
-C 1.5998897 -1.1479795 -1.0247338
-H 1.4017109 -2.1177775 -1.3378467
-C 1.4585943 1.0911712 -0.6435065
-H 1.4417048 2.0808295 -0.8488828
-C 2.0855136 0.5844231 0.4771108
-H 2.4987549 1.1084184 1.3829694
-C -1.0484268 0.2635105 1.4767195
-C -1.4166075 -0.9302794 0.9910358
-C -2.2171827 0.7437637 -0.4367331
-H -0.4759507 0.3507935 2.4268386
-H -0.9815712 -1.8012210 1.4182935
-H -2.7709484 1.1649071 -1.3824058
-C -1.7175048 1.3703552 0.7112041
-H -1.5107266 2.4099124 0.6231813
-C -2.1314541 -0.7681998 -0.3097552
-H -1.5334195 -1.1086024 -1.0773749
-H -3.1642800 -1.3474324 -0.3671594
-22
--388.102996042     xinge                    runpoint      103     runisomer      110     341.84
-C 2.2354819 -0.9040829 0.3274362
-H 1.6231781 -1.5909513 0.8519569
-H 3.1876640 -1.3491142 0.3462137
-C 1.1054975 0.0173102 -1.5178656
-H 0.5293321 0.1111382 -2.3416339
-C 1.5782965 -1.1376079 -1.0197255
-H 1.4006566 -2.1662404 -1.4114518
-C 1.4495948 1.0800735 -0.6574443
-H 1.4401739 2.1451942 -0.8547739
-C 2.0878432 0.5824582 0.4944054
-H 2.5109028 1.1046012 1.3863719
-C -1.0383794 0.2767424 1.4706383
-C -1.4004782 -0.9309735 0.9844756
-C -2.2130588 0.7329424 -0.4334210
-H -0.4900189 0.3198320 2.3910393
-H -0.9223670 -1.8354629 1.4180777
-H -2.7987048 1.1630744 -1.4082831
-C -1.7060990 1.3675289 0.7156048
-H -1.4488344 2.4358023 0.6073060
-C -2.1227607 -0.7746722 -0.3299397
-H -1.5236036 -1.0843951 -1.0290083
-H -3.2273291 -1.3256131 -0.3607408
-22
--388.085698198     xinge                    runpoint      102     runisomer      110     297.825
-C 2.2229323 -0.9014798 0.3304660
-H 1.6172101 -1.5790613 0.8881762
-H 3.1984915 -1.3247200 0.3626759
-C 1.0984769 0.0215758 -1.4958405
-H 0.4476877 0.0926182 -2.4078542
-C 1.5567943 -1.1282864 -1.0150367
-H 1.4014565 -2.2059196 -1.4832021
-C 1.4424801 1.0696094 -0.6686290
-H 1.4328058 2.2100609 -0.8620854
-C 2.0900126 0.5807662 0.5111735
-H 2.5188096 1.0995086 1.3792905
-C -1.0294418 0.2899711 1.4648505
-C -1.3834825 -0.9320355 0.9782130
-C -2.2104624 0.7232230 -0.4306462
-H -0.5006026 0.2949282 2.3582708
-H -0.8709588 -1.8666728 1.4123777
-H -2.8106646 1.1556083 -1.4082391
-C -1.6942416 1.3638196 0.7170606
-H -1.3901646 2.4570620 0.6007938
-C -2.1184640 -0.7800506 -0.3461032
-H -1.4831306 -1.0829266 -1.0246216
-H -3.2639336 -1.2916038 -0.3555985
-22
--388.076818908     xinge                    runpoint      101     runisomer      110     275.384
-C 2.2094498 -0.8986654 0.3320761
-H 1.6050035 -1.5696231 0.9397043
-H 3.2219193 -1.3012339 0.3804950
-C 1.0898512 0.0250479 -1.4765525
-H 0.3741486 0.0754777 -2.4662632
-C 1.5356560 -1.1218685 -1.0108824
-H 1.4053335 -2.2223450 -1.5447681
-C 1.4376512 1.0621849 -0.6761217
-H 1.4201469 2.2550518 -0.8683192
-C 2.0915037 0.5793584 0.5263656
-H 2.5241240 1.0954762 1.3659777
-C -1.0220735 0.3023054 1.4584469
-C -1.3654385 -0.9338144 0.9724340
-C -2.2093744 0.7149048 -0.4285812
-H -0.5003370 0.2782317 2.3403961
-H -0.8318375 -1.8861147 1.3979592
-H -2.8058456 1.1423384 -1.3813000
-C -1.6818257 1.3601302 0.7153618
-H -1.3387216 2.4644836 0.6037519
-C -2.1185100 -0.7843406 -0.3580145
-H -1.4150406 -1.1032863 -1.0618592
-H -3.2699767 -1.2473476 -0.3532455
-22
--388.079140509     xinge                    runpoint      100     runisomer      110     280.141
-C 2.1955076 -0.8962918 0.3328595
-H 1.5915331 -1.5587165 1.0005577
-H 3.2485056 -1.2767022 0.3983759
-C 1.0782438 0.0276139 -1.4620591
-H 0.3205297 0.0601543 -2.5008554
-C 1.5151903 -1.1194089 -1.0073033
-H 1.4119959 -2.2097171 -1.5908453
-C 1.4353746 1.0592713 -0.6791395
-H 1.4029032 2.2703661 -0.8725396
-C 2.0918084 0.5781341 0.5389425
-H 2.5294670 1.0956399 1.3523094
-C -1.0163735 0.3130016 1.4510649
-C -1.3463653 -0.9363431 0.9671009
-C -2.2095682 0.7081159 -0.4271356
-H -0.4858262 0.2708884 2.3428508
-H -0.8070729 -1.8897047 1.3740284
-H -2.7858101 1.1247532 -1.3304626
-C -1.6688106 1.3569583 0.7104220
-H -1.2974876 2.4538839 0.6155832
-C -2.1208762 -0.7882416 -0.3672435
-H -1.3423119 -1.1344138 -1.1171116
-H -3.2455518 -1.1963763 -0.3547938
-22
--388.085743886     xinge                    runpoint      99     runisomer      110     295.924
-C 2.1815396 -0.8949542 0.3335270
-H 1.5820855 -1.5422280 1.0634838
-H 3.2690254 -1.2497458 0.4149411
-C 1.0631036 0.0291827 -1.4531808
-H 0.2913153 0.0476697 -2.5059542
-C 1.4956313 -1.1213054 -1.0042610
-H 1.4205614 -2.1677239 -1.6184975
-C 1.4357364 1.0614955 -0.6772489
-H 1.3819675 2.2531649 -0.8744052
-C 2.0905109 0.5769955 0.5480554
-H 2.5373743 1.1026634 1.3435830
-C -1.0118934 0.3214243 1.4432268
-C -1.3264598 -0.9394039 0.9620002
-C -2.2105243 0.7027544 -0.4258295
-H -0.4600797 0.2736868 2.3605260
-H -0.7964508 -1.8773839 1.3417100
-H -2.7556043 1.1066749 -1.2640530
-C -1.6552476 1.3544275 0.7022657
-H -1.2681150 2.4256903 0.6350384
-C -2.1234163 -0.7921785 -0.3750592
-H -1.2849594 -1.1664872 -1.1705345
-H -3.1958193 -1.1439048 -0.3609364
-22
--388.090507094     xinge                    runpoint      98     runisomer      110     308.956
-C 2.1678685 -0.8949904 0.3347133
-H 1.5805033 -1.5175933 1.1219253
-H 3.2770238 -1.2202250 0.4289480
-C 1.0444149 0.0297836 -1.4499116
-H 0.2876634 0.0390586 -2.4804610
-C 1.4771055 -1.1272890 -1.0016463
-H 1.4299074 -2.1006949 -1.6271781
-C 1.4386061 1.0686333 -0.6704368
-H 1.3583566 2.2060871 -0.8738434
-C 2.0874116 0.5760104 0.5532587
-H 2.5487717 1.1169917 1.3418488
-C -1.0078737 0.3270354 1.4359387
-C -1.3061120 -0.9424990 0.9567893
-C -2.2112835 0.6983738 -0.4235660
-H -0.4299375 0.2871921 2.3822123
-H -0.7972968 -1.8532770 1.3038811
-H -2.7255137 1.0955961 -1.1981896
-C -1.6412893 1.3522763 0.6910325
-H -1.2506416 2.3848812 0.6603616
-C -2.1241651 -0.7960158 -0.3820116
-H -1.2535100 -1.1937917 -1.2115076
-H -3.1337528 -1.0974301 -0.3719309
-22
--388.096965954     xinge                    runpoint      97     runisomer      110     324.675
-C 2.1546864 -0.8964627 0.3368678
-H 1.5886020 -1.4842406 1.1711013
-H 3.2695115 -1.1891360 0.4394402
-C 1.0226019 0.0295589 -1.4515756
-H 0.3084423 0.0352768 -2.4263710
-C 1.4596426 -1.1362876 -0.9991432
-H 1.4388137 -2.0192224 -1.6202257
-C 1.4436580 1.0794911 -0.6590502
-H 1.3329423 2.1386883 -0.8713618
-C 2.0825822 0.5754867 0.5545946
-H 2.5621991 1.1360660 1.3449475
-C -1.0036113 0.3294604 1.4301000
-C -1.2859298 -0.9447766 0.9510238
-C -2.2105262 0.6942070 -0.4187605
-H -0.4020427 0.3112630 2.3973685
-H -0.8040567 -1.8264563 1.2651858
-H -2.7103369 1.1024237 -1.1552156
-C -1.6271929 1.3498146 0.6769902
-H -1.2431407 2.3412880 0.6895842
-C -2.1208624 -0.7991821 -0.3882733
-H -1.2521236 -1.2133488 -1.2352224
-H -3.0824690 -1.0666886 -0.3875866
-22
--388.102883440     xinge                    runpoint      96     runisomer      110     340.194
-C 2.1420516 -0.8992022 0.3402100
-H 1.6062201 -1.4434166 1.2084374
-H 3.2469645 -1.1583332 0.4458028
-C 0.9985926 0.0286903 -1.4567822
-H 0.3487425 0.0371893 -2.3507781
-C 1.4431765 -1.1462248 -0.9959409
-H 1.4462724 -1.9432730 -1.6080095
-C 1.4504665 1.0917489 -0.6436041
-H 1.3056175 2.0708819 -0.8690522
-C 2.0762953 0.5758939 0.5524467
-H 2.5745767 1.1553896 1.3482332
-C -0.9986165 0.3285409 1.4262394
-C -1.2666918 -0.9451020 0.9442240
-C -2.2074358 0.6897710 -0.4106361
-H -0.3809049 0.3448209 2.3992239
-H -0.8088012 -1.8103222 1.2314403
-H -2.7195888 1.1341715 -1.1487866
-C -1.6132838 1.3460119 0.6605327
-H -1.2419373 2.3085231 0.7210896
-C -2.1113676 -0.8010565 -0.3938662
-H -1.2813038 -1.2236361 -1.2400353
-H -3.0672926 -1.0604322 -0.4074448
-22
--388.110851147     xinge                    runpoint      95     runisomer      110     362.091
-C 2.1298773 -0.9028339 0.3447088
-H 1.6313825 -1.3979249 1.2338197
-H 3.2133349 -1.1302847 0.4477538
-C 0.9741012 0.0273138 -1.4630690
-H 0.3953601 0.0455908 -2.2721548
-C 1.4275158 -1.1542646 -0.9906302
-H 1.4522319 -1.9006604 -1.6088365
-C 1.4586650 1.1022496 -0.6245943
-H 1.2740873 2.0319779 -0.8714074
-C 2.0689106 0.5776757 0.5473435
-H 2.5827084 1.1704574 1.3471764
-C -0.9926307 0.3243651 1.4245064
-C -1.2490448 -0.9425790 0.9360642
-C -2.2026374 0.6856467 -0.4005056
-H -0.3686442 0.3859894 2.3850419
-H -0.8046270 -1.8168075 1.2073268
-H -2.7468565 1.1844662 -1.1690703
-C -1.5997724 1.3399681 0.6421802
-H -1.2436275 2.2986058 0.7540930
-C -2.0955567 -0.8015600 -0.3987360
-H -1.3385446 -1.2241969 -1.2267965
-H -3.0924871 -1.0798743 -0.4306665
-22
--388.122460689     xinge                    runpoint      94     runisomer      110     386.939
-C 2.1179248 -0.9068030 0.3500919
-H 1.6604554 -1.3518876 1.2498706
-H 3.1759575 -1.1078093 0.4452659
-C 0.9519513 0.0254469 -1.4664229
-H 0.4216787 0.0616484 -2.2280505
-C 1.4123432 -1.1585133 -0.9822830
-H 1.4578177 -1.9085970 -1.6359431
-C 1.4678442 1.1088010 -0.6027029
-H 1.2355844 2.0418337 -0.8820258
-C 2.0608181 0.5810863 0.5398844
-H 2.5843657 1.1781382 1.3389737
-C -0.9856003 0.3172713 1.4247164
-C -1.2330750 -0.9373913 0.9265981
-C -2.1975294 0.6829598 -0.3906886
-H -0.3650905 0.4323910 2.3558222
-H -0.7906776 -1.8467943 1.1934818
-H -2.7778621 1.2391009 -1.1956032
-C -1.5864996 1.3316479 0.6226177
-H -1.2481828 2.3136600 0.7878801
-C -2.0758249 -0.8011547 -0.4027005
-H -1.4171724 -1.2163512 -1.2001759
-H -3.1363748 -1.1176775 -0.4551222
-22
--388.111564047     xinge                    runpoint      93     runisomer      110     362.115
-C 2.1058743 -0.9104347 0.3558825
-H 1.6885426 -1.3102892 1.2619346
-H 3.1444286 -1.0936031 0.4384169
-C 0.9347482 0.0229710 -1.4630623
-H 0.4024358 0.0874449 -2.2555990
-C 1.3974046 -1.1597076 -0.9719207
-H 1.4633157 -1.9549207 -1.6797103
-C 1.4770668 1.1121299 -0.5793628
-H 1.1929239 2.0892074 -0.8969905
-C 2.0524454 0.5860707 0.5307799
-H 2.5787767 1.1772324 1.3230981
-C -0.9776779 0.3078115 1.4263656
-C -1.2183070 -0.9309029 0.9162026
-C -2.1933235 0.6824755 -0.3831099
-H -0.3677128 0.4815781 2.3162460
-H -0.7722505 -1.8888067 1.1867243
-H -2.8017156 1.2862381 -1.2134002
-C -1.5729511 1.3220464 0.6027744
-H -1.2590472 2.3441214 0.8203141
-C -2.0553373 -0.8001169 -0.4051017
-H -1.5040567 -1.2052641 -1.1722205
-H -3.1745303 -1.1642831 -0.4775278
-22
--388.089910263     xinge                    runpoint      92     runisomer      110     309.491
-C 2.0935003 -0.9130918 0.3615156
-H 1.7105946 -1.2779457 1.2768443
-H 3.1272888 -1.0895114 0.4271786
-C 0.9217218 0.0200137 -1.4540876
-H 0.3505055 0.1224300 -2.3373554
-C 1.3826357 -1.1598514 -0.9614449
-H 1.4672527 -2.0146617 -1.7194264
-C 1.4849268 1.1145598 -0.5565572
-H 1.1538884 2.1473713 -0.9075127
-C 2.0442787 0.5922252 0.5208983
-H 2.5667939 1.1685429 1.3014179
-C -0.9692217 0.2966613 1.4286672
-C -1.2041267 -0.9248501 0.9052932
-C -2.1908381 0.6844083 -0.3790528
-H -0.3716633 0.5316326 2.2743627
-H -0.7558991 -1.9280812 1.1830213
-H -2.8128362 1.3188922 -1.2151410
-C -1.5585532 1.3125453 0.5837337
-H -1.2798254 2.3760553 0.8479502
-C -2.0369748 -0.7980182 -0.4044089
-H -1.5796846 -1.2019090 -1.1654376
-H -3.1924979 -1.2120598 -0.4945067
-22
--388.078849570     xinge                    runpoint      91     runisomer      110     280.334
-C 2.0809076 -0.9143704 0.3665822
-H 1.7231696 -1.2580090 1.2997178
-H 3.1273577 -1.0958572 0.4113147
-C 0.9105540 0.0171336 -1.4431322
-H 0.2955648 0.1615226 -2.4284205
-C 1.3680551 -1.1605087 -0.9521818
-H 1.4677834 -2.0692246 -1.7402946
-C 1.4900437 1.1180590 -0.5362486
-H 1.1253438 2.1960885 -0.9067517
-C 2.0368347 0.5988107 0.5111992
-H 2.5509191 1.1547656 1.2781593
-C -0.9606912 0.2845100 1.4307164
-C -1.1900711 -0.9206719 0.8941527
-C -2.1905701 0.6886042 -0.3792768
-H -0.3709495 0.5815654 2.2396014
-H -0.7461239 -1.9537080 1.1793960
-H -2.8093449 1.3337255 -1.1986067
-C -1.5429244 1.3042830 0.5665191
-H -1.3119407 2.3980923 0.8674522
-C -2.0225403 -0.7942108 -0.3991196
-H -1.6290130 -1.2172139 -1.2015450
-H -3.1846546 -1.2557833 -0.5030964
-22
--388.078370446     xinge                    runpoint      90     runisomer      110     278.857
-C 2.0685753 -0.9142103 0.3710712
-H 1.7257547 -1.2509137 1.3305222
-H 3.1398757 -1.1113420 0.3907023
-C 0.8998985 0.0149103 -1.4325230
-H 0.2548942 0.1994846 -2.5006129
-C 1.3536809 -1.1625387 -0.9447435
-H 1.4635104 -2.1084662 -1.7354490
-C 1.4912912 1.1238632 -0.5201404
-H 1.1111757 2.2248780 -0.8914419
-C 2.0305861 0.6048599 0.5026003
-H 2.5349976 1.1400366 1.2593970
-C -0.9523895 0.2720650 1.4318585
-C -1.1758733 -0.9193199 0.8829523
-C -2.1926938 0.6947334 -0.3840207
-H -0.3613830 0.6305181 2.2185017
-H -0.7449453 -1.9601725 1.1741911
-H -2.7920767 1.3301508 -1.1651327
-C -1.5259602 1.2979143 0.5518837
-H -1.3545001 2.4036309 0.8765990
-C -2.0119237 -0.7891489 -0.3900794
-H -1.6551608 -1.2476049 -1.2744262
-H -3.1505354 -1.2920265 -0.5008342
-22
--388.085365201     xinge                    runpoint      89     runisomer      110     295.716
-C 2.0571190 -0.9128391 0.3753414
-H 1.7204221 -1.2547177 1.3638493
-H 3.1556097 -1.1336016 0.3658537
-C 0.8892748 0.0137521 -1.4232841
-H 0.2350284 0.2327128 -2.5418843
-C 1.3395212 -1.1662885 -0.9392860
-H 1.4535373 -2.1276939 -1.7030766
-C 1.4878764 1.1326299 -0.5095024
-H 1.1127858 2.2297620 -0.8609718
-C 2.0259006 0.6093955 0.4958391
-H 2.5231507 1.1287203 1.2514473
-C -0.9442417 0.2601371 1.4319870
-C -1.1614324 -0.9212407 0.8717869
-C -2.1969436 0.7023010 -0.3928826
-H -0.3433084 0.6759380 2.2112338
-H -0.7523230 -1.9468478 1.1668756
-H -2.7649435 1.3107929 -1.1199550
-C -1.5078475 1.2935795 0.5401906
-H -1.4049874 2.3907046 0.8746437
-C -2.0041826 -0.7841065 -0.3799173
-H -1.6690126 -1.2788265 -1.3569177
-H -3.0924974 -1.3187606 -0.4859465
-22
--388.092480050     xinge                    runpoint      88     runisomer      110     313.605
-C 2.0470376 -0.9106142 0.3798376
-H 1.7103120 -1.2663948 1.3921177
-H 3.1654656 -1.1599664 0.3380629
-C 0.8785876 0.0139114 -1.4158170
-H 0.2375563 0.2588653 -2.5480042
-C 1.3255703 -1.1717115 -0.9356550
-H 1.4373792 -2.1259405 -1.6446877
-C 1.4794559 1.1444416 -0.5049369
-H 1.1295431 2.2114476 -0.8167551
-C 2.0230344 0.6117517 0.4914096
-H 2.5179013 1.1234867 1.2580451
-C -0.9358585 0.2496147 1.4314129
-C -1.1467941 -0.9263214 0.8606771
-C -2.2024188 0.7104654 -0.4046344
-H -0.3209847 0.7130833 2.2128552
-H -0.7663280 -1.9179413 1.1580985
-H -2.7366196 1.2834626 -1.0742041
-C -1.4890420 1.2909318 0.5313689
-H -1.4599709 2.3617802 0.8624957
-C -1.9985886 -0.7799742 -0.3707975
-H -1.6769542 -1.2998399 -1.4270257
-H -3.0154077 -1.3355740 -0.4576830
-22
--388.096642703     xinge                    runpoint      87     runisomer      110     324.496
-C 2.0385992 -0.9078956 0.3848452
-H 1.6983488 -1.2829537 1.4088977
-H 3.1631486 -1.1879936 0.3091195
-C 0.8679069 0.0155179 -1.4102533
-H 0.2618428 0.2763522 -2.5183622
-C 1.3117968 -1.1783111 -0.9333833
-H 1.4150095 -2.1064141 -1.5651914
-C 1.4662800 1.1585871 -0.5061673
-H 1.1584353 2.1763833 -0.7624123
-C 2.0221248 0.6118157 0.4895523
-H 2.5187365 1.1239496 1.2780728
-C -0.9268102 0.2412588 1.4305003
-C -1.1321590 -0.9337640 0.8495351
-C -2.2074975 0.7178454 -0.4171690
-H -0.2995700 0.7367399 2.2174128
-H -0.7830126 -1.8832488 1.1500646
-H -2.7218553 1.2628062 -1.0461936
-C -1.4701777 1.2891766 0.5249525
-H -1.5158248 2.3239493 0.8428951
-C -1.9944392 -0.7769339 -0.3638830
-H -1.6812295 -1.3056031 -1.4737194
-H -2.9282570 -1.3447493 -0.4165974
-22
--388.100869318     xinge                    runpoint      86     runisomer      110     337.091
-C 2.0318350 -0.9049920 0.3903972
-H 1.6866654 -1.3019810 1.4104852
-H 3.1458157 -1.2157484 0.2809211
-C 0.8574234 0.0185958 -1.4065193
-H 0.3055007 0.2842577 -2.4552775
-C 1.2981200 -1.1849008 -0.9315690
-H 1.3870864 -2.0792556 -1.4743269
-C 1.4492744 1.1732019 -0.5120081
-H 1.1931740 2.1405491 -0.7042751
-C 2.0231477 0.6100189 0.4902148
-H 2.5225929 1.1272059 1.3061203
-C -0.9168099 0.2355062 1.4294283
-C -1.1178554 -0.9420876 0.8381561
-C -2.2104433 0.7230028 -0.4282945
-H -0.2828989 0.7431083 2.2206614
-H -0.7967423 -1.8579318 1.1467565
-H -2.7355873 1.2640546 -1.0536312
-C -1.4519149 1.2872125 0.5202152
-H -1.5696391 2.2884110 0.8202196
-C -1.9906114 -0.7745413 -0.3596693
-H -1.6825814 -1.2947850 -1.4928045
-H -2.8463805 -1.3530412 -0.3644187
-22
--388.110994390     xinge                    runpoint      85     runisomer      110     359.768
-C 2.0265761 -0.9021303 0.3963006
-H 1.6764329 -1.3218423 1.3962028
-H 3.1139449 -1.2419490 0.2551217
-C 0.8475403 0.0230198 -1.4041452
-H 0.3631473 0.2830049 -2.3664705
-C 1.2843940 -1.1893465 -0.9288223
-H 1.3550458 -2.0649321 -1.3874123
-C 1.4298837 1.1852226 -0.5206977
-H 1.2247956 2.1312101 -0.6502358
-C 2.0258718 0.6070969 0.4930579
-H 2.5257089 1.1296625 1.3352682
-C -0.9057642 0.2324106 1.4281555
-C -1.1041505 -0.9496293 0.8263407
-C -2.2108284 0.7257881 -0.4374278
-H -0.2728016 0.7306183 2.2207549
-H -0.8024213 -1.8570289 1.1525264
-H -2.7775911 1.2869380 -1.0952962
-C -1.4347794 1.2840047 0.5163992
-H -1.6198887 2.2669241 0.7992024
-C -1.9855939 -0.7719304 -0.3583781
-H -1.6814962 -1.2679274 -1.4833773
-H -2.7895295 -1.3714834 -0.3028814
-22
--388.112498002     xinge                    runpoint      84     runisomer      110     364.859
-C 2.0224820 -0.8994228 0.4021932
-H 1.6677835 -1.3418312 1.3683011
-H 3.0711321 -1.2661484 0.2328165
-C 0.8391262 0.0283654 -1.4016949
-H 0.4231794 0.2763887 -2.2719904
-C 1.2705016 -1.1891624 -0.9237809
-H 1.3200421 -2.0881231 -1.3193603
-C 1.4094422 1.1919633 -0.5306244
-H 1.2472983 2.1707244 -0.6048408
-C 2.0299043 0.6038053 0.4975601
-H 2.5251500 1.1285512 1.3596018
-C -0.8937603 0.2316897 1.4264575
-C -1.0909494 -0.9555520 0.8142050
-C -2.2096433 0.7273104 -0.4455902
-H -0.2690752 0.7000514 2.2182037
-H -0.7992210 -1.8844191 1.1683221
-H -2.8319427 1.3162082 -1.1519335
-C -1.4191727 1.2791631 0.5129697
-H -1.6656177 2.2651484 0.7827234
-C -1.9785139 -0.7685387 -0.3601618
-H -1.6784462 -1.2268478 -1.4465918
-H -2.7694905 -1.4074480 -0.2326552
-22
--388.106850054     xinge                    runpoint      83     runisomer      110     347.775
-C 2.0190748 -0.8968243 0.4075943
-H 1.6597346 -1.3623256 1.3317212
-H 3.0238112 -1.2889211 0.2142460
-C 0.8337538 0.0336985 -1.3960548
-H 0.4646469 0.2745312 -2.2127541
-C 1.2565192 -1.1837385 -0.9161968
-H 1.2811554 -2.1528051 -1.2720277
-C 1.3886453 1.1936731 -0.5407029
-H 1.2623686 2.2485102 -0.5672723
-C 2.0347700 0.6007393 0.5031404
-H 2.5194283 1.1225701 1.3754201
-C -0.8810591 0.2327908 1.4239445
-C -1.0777718 -0.9602318 0.8023162
-C -2.2079862 0.7286163 -0.4538343
-H -0.2695211 0.6544047 2.2158143
-H -0.7910956 -1.9291796 1.1897145
-H -2.8822986 1.3376405 -1.2048385
-C -1.4055327 1.2732071 0.5097053
-H -1.7045592 2.2790768 0.7708071
-C -1.9701076 -0.7648704 -0.3648035
-H -1.6734953 -1.1751653 -1.3868416
-H -2.7789543 -1.4547205 -0.1557927
-22
--388.085391373     xinge                    runpoint      82     runisomer      110     294.602
-C 2.0158051 -0.8941237 0.4119715
-H 1.6503197 -1.3847339 1.2933960
-H 2.9803249 -1.3118282 0.1987015
-C 0.8327297 0.0380918 -1.3841895
-H 0.4685079 0.2886010 -2.2299924
-C 1.2426193 -1.1750839 -0.9067667
-H 1.2368681 -2.2347032 -1.2360055
-C 1.3679954 1.1925800 -0.5499671
-H 1.2735812 2.3330836 -0.5368126
-C 2.0399506 0.5982975 0.5091838
-H 2.5085753 1.1119955 1.3816099
-C -0.8680669 0.2349777 1.4200914
-C -1.0641243 -0.9644997 0.7913992
-C -2.2064818 0.7302250 -0.4626291
-H -0.2702618 0.5983686 2.2183812
-H -0.7830789 -1.9751086 1.2099482
-H -2.9184263 1.3437131 -1.2429221
-C -1.3943585 1.2671704 0.5065751
-H -1.7329136 2.2990632 0.7618952
-C -1.9619902 -0.7618395 -0.3711794
-H -1.6652107 -1.1198126 -1.3155942
-H -2.8009829 -1.4990946 -0.0779711
-22
--388.061571414     xinge                    runpoint      81     runisomer      110     237.394
-C 2.0121912 -0.8910673 0.4148582
-H 1.6372702 -1.4108111 1.2604611
-H 2.9485824 -1.3367160 0.1849358
-C 0.8349401 0.0421359 -1.3681191
-H 0.4430332 0.3131932 -2.3064424
-C 1.2289102 -1.1657181 -0.8960305
-H 1.1873850 -2.3063785 -1.2032946
-C 1.3481503 1.1905517 -0.5574118
-H 1.2820304 2.3995373 -0.5146048
-C 2.0448993 0.5966857 0.5150330
-H 2.4940488 1.0986102 1.3797379
-C -0.8552156 0.2374816 1.4143694
-C -1.0497554 -0.9689338 0.7820111
-C -2.2053557 0.7322657 -0.4719970
-H -0.2671113 0.5370062 2.2310946
-H -0.7785331 -2.0095049 1.2234762
-H -2.9351851 1.3318674 -1.2610517
-C -1.3860900 1.2620369 0.5035945
-H -1.7469163 2.3158856 0.7544799
-C -1.9557098 -0.7596859 -0.3769731
-H -1.6487487 -1.0725307 -1.2564533
-H -2.8219077 -1.5292632 -0.0063332
-22
--388.060117884     xinge                    runpoint      80     runisomer      110     231.076
-C 2.0079942 -0.8875877 0.4160027
-H 1.6192943 -1.4412028 1.2374903
-H 2.9327276 -1.3642893 0.1720771
-C 0.8382109 0.0471401 -1.3524030
-H 0.4086317 0.3348173 -2.3948071
-C 1.2154286 -1.1574044 -0.8841566
-H 1.1342495 -2.3508827 -1.1705149
-C 1.3298093 1.1886255 -0.5621742
-H 1.2871936 2.4349033 -0.5021349
-C 2.0490555 0.5959079 0.5199856
-H 2.4784930 1.0855057 1.3738457
-C -0.8427388 0.2396884 1.4065417
-C -1.0346725 -0.9737102 0.7744380
-C -2.2045720 0.7346232 -0.4817027
-H -0.2581600 0.4740551 2.2561536
-H -0.7788300 -2.0252816 1.2271113
-H -2.9308835 1.3025775 -1.2579292
-C -1.3810014 1.2584744 0.5007637
-H -1.7441075 2.3236501 0.7477476
-C -1.9525329 -0.7579717 -0.3792915
-H -1.6161271 -1.0467836 -1.2400674
-H -2.8339451 -1.5395029 0.0528581
-22
--388.069514255     xinge                    runpoint      79     runisomer      110     253.831
-C 2.0032775 -0.8840112 0.4154642
-H 1.5971903 -1.4740776 1.2246683
-H 2.9313312 -1.3929516 0.1604161
-C 0.8411127 0.0537981 -1.3399836
-H 0.3777989 0.3461043 -2.4653747
-C 1.2021546 -1.1510954 -0.8711896
-H 1.0794066 -2.3604049 -1.1369779
-C 1.3135718 1.1873252 -0.5636466
-H 1.2881516 2.4341056 -0.5004222
-C 2.0519017 0.5958099 0.5233603
-H 2.4651173 1.0764409 1.3694675
-C -0.8305180 0.2412050 1.3968977
-C -1.0190661 -0.9786811 0.7687160
-C -2.2038637 0.7369737 -0.4913035
-H -0.2455106 0.4115185 2.2900422
-H -0.7838606 -2.0202640 1.2199007
-H -2.9070005 1.2588164 -1.2355958
-C -1.3791704 1.2567877 0.4980597
-H -1.7237098 2.3201596 0.7415654
-C -1.9528177 -0.7566615 -0.3772156
-H -1.5658485 -1.0466208 -1.2746293
-H -2.8335610 -1.5280390 0.0950252
-22
--388.077273371     xinge                    runpoint      78     runisomer      110     273.758
-C 1.9982903 -0.8809960 0.4135416
-H 1.5737205 -1.5052913 1.2186925
-H 2.9388810 -1.4191869 0.1512814
-C 0.8429338 0.0621787 -1.3321825
-H 0.3559745 0.3450259 -2.5054212
-C 1.1890157 -1.1471074 -0.8572093
-H 1.0247228 -2.3329620 -1.1032052
-C 1.2998894 1.1868578 -0.5614974
-H 1.2840696 2.3970625 -0.5098578
-C 2.0530538 0.5961996 0.5246643
-H 2.4565384 1.0744865 1.3713765
-C -0.8181960 0.2417715 1.3861312
-C -1.0032387 -0.9834192 0.7646411
-C -2.2026239 0.7387297 -0.5000436
-H -0.2339742 0.3509300 2.3248362
-H -0.7923904 -1.9967695 1.2030173
-H -2.8695592 1.2068008 -1.2007771
-C -1.3804791 1.2569294 0.4954424
-H -1.6866111 2.3067841 0.7363687
-C -1.9556095 -0.7564780 -0.3726951
-H -1.5095006 -1.0640052 -1.3350582
-H -2.8200831 -1.4955259 0.1173506
-22
--388.081365117     xinge                    runpoint      77     runisomer      110     284.481
-C 1.9933101 -0.8792649 0.4106291
-H 1.5523977 -1.5300103 1.2153412
-H 2.9489106 -1.4390750 0.1462360
-C 0.8433623 0.0719731 -1.3294403
-H 0.3452995 0.3319320 -2.5103518
-C 1.1759048 -1.1451696 -0.8423622
-H 0.9716705 -2.2713703 -1.0704739
-C 1.2890508 1.1870574 -0.5556562
-H 1.2743440 2.3287620 -0.5301465
-C 2.0523642 0.5969952 0.5238135
-H 2.4535346 1.0804563 1.3808427
-C -0.8054271 0.2411633 1.3749910
-C -0.9875838 -0.9871693 0.7617399
-C -2.1996966 0.7389410 -0.5066498
-H -0.2282288 0.2944410 2.3521677
-H -0.8021391 -1.9621713 1.1800065
-H -2.8316026 1.1572969 -1.1674069
-C -1.3846239 1.2584742 0.4928492
-H -1.6352635 2.2885535 0.7331437
-C -1.9595733 -0.7580266 -0.3679601
-H -1.4609222 -1.0894993 -1.3934369
-H -2.7953462 -1.4447136 0.1187997
-22
--388.083894154     xinge                    runpoint      76     runisomer      110     291.67
-C 1.9885555 -0.8793558 0.4070942
-H 1.5362615 -1.5443409 1.2114643
-H 2.9562481 -1.4495910 0.1464063
-C 0.8423200 0.0826507 -1.3316874
-H 0.3463661 0.3082093 -2.4793663
-C 1.1627420 -1.1443004 -0.8268249
-H 0.9206383 -2.1850277 -1.0410706
-C 1.2811935 1.1870502 -0.5463112
-H 1.2586368 2.2426010 -0.5602843
-C 2.0499343 0.5982803 0.5211964
-H 2.4547681 1.0924322 1.3947134
-C -0.7920299 0.2391872 1.3640359
-C -0.9725603 -0.9888140 0.7592777
-C -2.1934861 0.7364543 -0.5094382
-H -0.2310703 0.2447712 2.3661420
-H -0.8099281 -1.9294016 1.1569524
-H -2.8121882 1.1241016 -1.1555226
-C -1.3911399 1.2606519 0.4902166
-H -1.5732379 2.2738489 0.7333223
-C -1.9635000 -0.7613426 -0.3643500
-H -1.4289480 -1.1171055 -1.4337808
-H -2.7646414 -1.3812882 0.1007605
-22
--388.092342258     xinge                    runpoint      75     runisomer      110     315.172
-C 1.9841709 -0.8815119 0.4032330
-H 1.5272260 -1.5461452 1.2057436
-H 2.9578671 -1.4491622 0.1522090
-C 0.8399263 0.0935515 -1.3384086
-H 0.3583692 0.2760806 -2.4149681
-C 1.1496271 -1.1425371 -0.8107103
-H 0.8692635 -2.0938671 -1.0190359
-C 1.2763295 1.1848015 -0.5338423
-H 1.2366951 2.1656166 -0.5991766
-C 2.0460227 0.6002329 0.5174908
-H 2.4577500 1.1068713 1.4072749
-C -0.7780137 0.2357431 1.3535691
-C -0.9586228 -0.9871584 0.7564121
-C -2.1831521 0.7307285 -0.5075488
-H -0.2430640 0.2046391 2.3642952
-H -0.8125125 -1.9139739 1.1410660
-H -2.8226666 1.1147052 -1.1770176
-C -1.3994643 1.2625917 0.4875659
-H -1.5041054 2.2717824 0.7381787
-C -1.9660546 -0.7658552 -0.3627169
-H -1.4179371 -1.1435227 -1.4492083
-H -2.7389312 -1.3153990 0.0685044
-22
--388.109981407     xinge                    runpoint      74     runisomer      110     355.326
-C 1.9802292 -0.8856625 0.3992627
-H 1.5258384 -1.5352536 1.1987545
-H 2.9530425 -1.4377754 0.1633159
-C 0.8365788 0.1039116 -1.3484330
-H 0.3776891 0.2390659 -2.3259904
-C 1.1370165 -1.1370593 -0.7940075
-H 0.8105734 -2.0282599 -1.0104096
-C 1.2744012 1.1775889 -0.5186570
-H 1.2078123 2.1333958 -0.6474356
-C 2.0409419 0.6029979 0.5134343
-H 2.4601118 1.1202270 1.4130142
-C -0.7635549 0.2308881 1.3436542
-C -0.9461043 -0.9817641 0.7525543
-C -2.1698037 0.7224706 -0.5021905
-H -0.2627372 0.1762756 2.3477019
-H -0.8082273 -1.9245769 1.1365817
-H -2.8528928 1.1227743 -1.2213227
-C -1.4090025 1.2638427 0.4851474
-H -1.4303609 2.2864979 0.7475312
-C -1.9655120 -0.7705230 -0.3638732
-H -1.4294831 -1.1668766 -1.4377052
-H -2.7360069 -1.2615387 0.0318252
-22
--388.112185648     xinge                    runpoint      73     runisomer      110     363.796
-C 1.9767462 -0.8914290 0.3953380
-H 1.5312051 -1.5134555 1.1928387
-H 2.9433677 -1.4169764 0.1786590
-C 0.8332431 0.1128590 -1.3593671
-H 0.3941290 0.2026225 -2.2349605
-C 1.1253744 -1.1259436 -0.7768788
-H 0.7372996 -2.0097043 -1.0195452
-C 1.2751790 1.1649187 -0.5013394
-H 1.1718232 2.1566338 -0.7056836
-C 2.0350255 0.6065694 0.5096992
-H 2.4603500 1.1300345 1.4083872
-C -0.7489773 0.2248928 1.3341209
-C -0.9351552 -0.9736316 0.7476376
-C -2.1554255 0.7128790 -0.4955417
-H -0.2867702 0.1611064 2.3211006
-H -0.7978444 -1.9552500 1.1415547
-H -2.8835524 1.1367107 -1.2681662
-C -1.4191096 1.2647358 0.4835093
-H -1.3540435 2.3131607 0.7588322
-C -1.9603985 -0.7744954 -0.3683401
-H -1.4631211 -1.1861199 -1.4003749
-H -2.7721180 -1.2313042 -0.0000001
-22
--388.104586614     xinge                    runpoint      72     runisomer      110     342.234
-C 1.9736909 -0.8981402 0.3915783
-H 1.5410923 -1.4842614 1.1918592
-H 2.9327045 -1.3897876 0.1964706
-C 0.8317688 0.1195416 -1.3671921
-H 0.3868987 0.1732767 -2.1836135
-C 1.1141783 -1.1102794 -0.7601939
-H 0.6536798 -2.0267499 -1.0426005
-C 1.2779779 1.1497759 -0.4832365
-H 1.1321068 2.2069548 -0.7677331
-C 2.0286570 0.6107201 0.5068876
-H 2.4580853 1.1353586 1.3924938
-C -0.7347338 0.2182535 1.3245605
-C -0.9258295 -0.9646998 0.7419259
-C -2.1415782 0.7029023 -0.4893927
-H -0.3102973 0.1595695 2.2928864
-H -0.7834403 -1.9908301 1.1502330
-H -2.9007453 1.1481170 -1.3027976
-C -1.4290155 1.2661077 0.4833641
-H -1.2783027 2.3410992 0.7681062
-C -1.9511004 -0.7779789 -0.3755655
-H -1.5158702 -1.2013245 -1.3421791
-H -2.8436801 -1.2226613 -0.0269256
-22
--388.083235613     xinge                    runpoint      71     runisomer      110     290.237
-C 1.9709745 -0.9049476 0.3880937
-H 1.5524839 -1.4521040 1.2004367
-H 2.9266624 -1.3602688 0.2145147
-C 0.8337386 0.1235620 -1.3688587
-H 0.3378911 0.1539871 -2.2031849
-C 1.1021531 -1.0926925 -0.7452389
-H 0.5731795 -2.0522342 -1.0703166
-C 1.2817998 1.1355247 -0.4661701
-H 1.0940744 2.2529224 -0.8234478
-C 2.0222554 0.6150125 0.5055148
-H 2.4542008 1.1368953 1.3672797
-C -0.7213367 0.2116309 1.3144312
-C -0.9181675 -0.9568938 0.7356813
-C -2.1291876 0.6931539 -0.4848938
-H -0.3279104 0.1712019 2.2735483
-H -0.7669904 -2.0172328 1.1571964
-H -2.8977048 1.1525556 -1.3179092
-C -1.4378896 1.2687335 0.4853430
-H -1.2075225 2.3601002 0.7717663
-C -1.9398855 -0.7817149 -0.3839102
-H -1.5809022 -1.2153522 -1.2751359
-H -2.9285519 -1.2241662 -0.0549978
-22
--388.065571274     xinge                    runpoint      70     runisomer      110     247.314
-C 1.9684630 -0.9110690 0.3850479
-H 1.5627924 -1.4208259 1.2221304
-H 2.9308173 -1.3324271 0.2306044
-C 0.8380329 0.1250664 -1.3663326
-H 0.2601149 0.1432121 -2.2677774
-C 1.0882616 -1.0753358 -0.7330275
-H 0.5073886 -2.0668966 -1.0949029
-C 1.2856761 1.1243550 -0.4517664
-H 1.0621262 2.2776033 -0.8649366
-C 2.0162133 0.6188579 0.5059404
-H 2.4509327 1.1369105 1.3374877
-C -0.7091828 0.2057342 1.3034103
-C -0.9122001 -0.9516731 0.7290396
-C -2.1186977 0.6840239 -0.4826744
-H -0.3357761 0.1950116 2.2709764
-H -0.7498894 -2.0258327 1.1590074
-H -2.8724354 1.1481905 -1.3112119
-C -1.4450023 1.2729933 0.4898101
-H -1.1462266 2.3638532 0.7676340
-C -1.9293716 -0.7857411 -0.3910069
-H -1.6469127 -1.2367846 -1.2221949
-H -3.0052130 -1.2262135 -0.0877061
-22
--388.067442979     xinge                    runpoint      69     runisomer      110     248.749
-C 1.9660715 -0.9160363 0.3827474
-H 1.5711689 -1.3921933 1.2570024
-H 2.9477287 -1.3087966 0.2432156
-C 0.8424003 0.1243545 -1.3631249
-H 0.1796062 0.1396487 -2.3350969
-C 1.0719877 -1.0596271 -0.7241039
-H 0.4628290 -2.0618384 -1.1117822
-C 1.2888051 1.1174953 -0.4412583
-H 1.0390650 2.2747585 -0.8876240
-C 2.0108129 0.6216089 0.5082937
-H 2.4516076 1.1388539 1.3098821
-C -0.6983876 0.2012267 1.2918241
-C -0.9079282 -0.9499564 0.7220419
-C -2.1101406 0.6757633 -0.4828957
-H -0.3336097 0.2296287 2.2848337
-H -0.7329821 -2.0134077 1.1541422
-H -2.8263737 1.1350743 -1.2840822
-C -1.4498504 1.2787925 0.4967854
-H -1.0980482 2.3504588 0.7550608
-C -1.9214541 -0.7892510 -0.3944040
-H -1.7028587 -1.2787391 -1.2108563
-H -3.0609642 -1.2238562 -0.1245265
-22
--388.071978616     xinge                    runpoint      68     runisomer      110     258.997
-C 1.9638940 -0.9197630 0.3816615
-H 1.5788027 -1.3657775 1.3006556
-H 2.9748276 -1.2897663 0.2517719
-C 0.8453841 0.1218587 -1.3612506
-H 0.1131015 0.1425334 -2.3814405
-C 1.0532318 -1.0465371 -0.7185970
-H 0.4421893 -2.0344842 -1.1187338
-C 1.2906136 1.1155296 -0.4354672
-H 1.0265038 2.2437789 -0.8893219
-C 2.0061911 0.6227244 0.5125033
-H 2.4595943 1.1461386 1.2910436
-C -0.6888251 0.1986873 1.2806134
-C -0.9053120 -0.9520865 0.7146999
-C -2.1031013 0.6684978 -0.4851776
-H -0.3242322 0.2728157 2.3064040
-H -0.7165885 -1.9815386 1.1427589
-H -2.7648147 1.1155339 -1.2421373
-C -1.4522149 1.2855853 0.5059502
-H -1.0650347 2.3222301 0.7347709
-C -1.9167016 -0.7920270 -0.3937010
-H -1.7469385 -1.3440570 -1.2463396
-H -3.0902772 -1.2151778 -0.1627773
-22
--388.069302229     xinge                    runpoint      67     runisomer      110     252.727
-C 1.9621872 -0.9223752 0.3823005
-H 1.5879048 -1.3402742 1.3459256
-H 3.0054069 -1.2742758 0.2563958
-C 0.8462987 0.1181679 -1.3615379
-H 0.0684530 0.1510359 -2.3975704
-C 1.0322308 -1.0367300 -0.7162811
-H 0.4453361 -1.9863192 -1.1152244
-C 1.2908357 1.1184753 -0.4347385
-H 1.0250435 2.1879498 -0.8697726
-C 2.0023892 0.6219774 0.5184320
-H 2.4764792 1.1601620 1.2841701
-C -0.6803234 0.1985488 1.2708132
-C -0.9042809 -0.9577246 0.7070147
-C -2.0965822 0.6621050 -0.4884155
-H -0.3112755 0.3212272 2.3243057
-H -0.7002906 -1.9369276 1.1269090
-H -2.6987362 1.0956811 -1.1975682
-C -1.4521796 1.2923821 0.5167122
-H -1.0470159 2.2858845 0.7087230
-C -1.9148573 -0.7952218 -0.3909924
-H -1.7838178 -1.4179505 -1.3052407
-H -3.0917476 -1.1998516 -0.1991499
-22
--388.063684488     xinge                    runpoint      66     runisomer      110     237.822
-C 1.9612229 -0.9239935 0.3850295
-H 1.6004204 -1.3148710 1.3856685
-H 3.0317480 -1.2610574 0.2574935
-C 0.8448662 0.1139845 -1.3642486
-H 0.0488900 0.1642261 -2.3810880
-C 1.0095718 -1.0304551 -0.7165901
-H 0.4689567 -1.9233371 -1.1026480
-C 1.2896016 1.1255978 -0.4388241
-H 1.0337235 2.1161094 -0.8314105
-C 1.9994185 0.6195866 0.5259718
-H 2.5007635 1.1789997 1.2873723
-C -0.6728081 0.2010208 1.2631177
-C -0.9047795 -0.9657458 0.6989163
-C -2.0889964 0.6560395 -0.4907481
-H -0.2975049 0.3709437 2.3296419
-H -0.6824669 -1.8921220 1.1110470
-H -2.6453617 1.0866098 -1.1703941
-C -1.4501252 1.2977994 0.5283133
-H -1.0410739 2.2527428 0.6798401
-C -1.9156851 -0.8000839 -0.3884812
-H -1.8159285 -1.4836031 -1.3631050
-H -3.0664984 -1.1786172 -0.2304700
-22
--388.060845559     xinge                    runpoint      65     runisomer      110     233.413
-C 1.9611508 -0.9246424 0.3899649
-H 1.6173289 -1.2897959 1.4147162
-H 3.0477644 -1.2493672 0.2554904
-C 0.8410273 0.1100597 -1.3693426
-H 0.0550811 0.1811096 -2.3331548
-C 0.9863095 -1.0271890 -0.7185639
-H 0.5047708 -1.8591780 -1.0858134
-C 1.2875472 1.1349564 -0.4467210
-H 1.0484305 2.0480125 -0.7815336
-C 1.9972462 0.6161421 0.5349477
-H 2.5284625 1.1982373 1.2953254
-C -0.6663221 0.2060476 1.2577712
-C -0.9067952 -0.9744327 0.6902482
-C -2.0789302 0.6497028 -0.4904326
-H -0.2843465 0.4182271 2.3177985
-H -0.6601701 -1.8636423 1.1015912
-H -2.6197728 1.0992687 -1.1792007
-C -1.4466269 1.3002998 0.5399967
-H -1.0421411 2.2366914 0.6511571
-C -1.9189637 -0.8071954 -0.3874522
-H -1.8429592 -1.5310608 -1.4064005
-H -3.0185765 -1.1534158 -0.2538034
-22
--388.074521836     xinge                    runpoint      64     runisomer      110     263.982
-C 1.9619521 -0.9242495 0.3969610
-H 1.6385153 -1.2662535 1.4306817
-H 3.0501738 -1.2391361 0.2507039
-C 0.8349417 0.1071172 -1.3764578
-H 0.0848866 0.2007486 -2.2586170
-C 0.9640604 -1.0252429 -0.7207696
-H 0.5380088 -1.8187745 -1.0748363
-C 1.2858410 1.1430190 -0.4566981
-H 1.0603337 2.0192645 -0.7334629
-C 1.9957436 0.6123775 0.5449999
-H 2.5549579 1.2130609 1.3023929
-C -0.6609827 0.2133348 1.2546309
-C -0.9102267 -0.9822906 0.6810151
-C -2.0664965 0.6434686 -0.4875707
-H -0.2719244 0.4600684 2.2884530
-H -0.6308362 -1.8634568 1.1034137
-H -2.6196144 1.1319216 -1.2216980
-C -1.4421714 1.2988335 0.5511915
-H -1.0460818 2.2473747 0.6244862
-C -1.9241039 -0.8165333 -0.3885305
-H -1.8637678 -1.5560764 -1.4296150
-H -2.9573188 -1.1279803 -0.2662191
-22
--388.081368804     xinge                    runpoint      63     runisomer      110     281.218
-C 1.9634576 -0.9226864 0.4056488
-H 1.6628369 -1.2461949 1.4341357
-H 3.0387525 -1.2308816 0.2432470
-C 0.8272170 0.1057477 -1.3846484
-H 0.1304385 0.2227826 -2.1692468
-C 0.9444391 -1.0224622 -0.7216581
-H 0.5535749 -1.8298993 -1.0817262
-C 1.2856142 1.1464568 -0.4672144
-H 1.0611189 2.0616916 -0.6976261
-C 1.9947215 0.6089524 0.5556175
-H 2.5764923 1.2199013 1.3046550
-C -0.6569550 0.2223849 1.2532433
-C -0.9146267 -0.9889826 0.6717420
-C -2.0530051 0.6385786 -0.4838686
-H -0.2590322 0.4946104 2.2453835
-H -0.5956529 -1.8890873 1.1150781
-H -2.6292233 1.1711576 -1.2775852
-C -1.4368638 1.2935161 0.5615414
-H -1.0532573 2.2824927 0.6000974
-C -1.9297731 -0.8276109 -0.3920645
-H -1.8772984 -1.5575446 -1.4312750
-H -2.9007316 -1.1084689 -0.2643899
-22
--388.077210311     xinge                    runpoint      62     runisomer      110     275.431
-C 1.9653801 -0.9197704 0.4154797
-H 1.6882418 -1.2321316 1.4285566
-H 3.0162545 -1.2256144 0.2328833
-C 0.8194176 0.1062169 -1.3919011
-H 0.1720224 0.2490382 -2.0898390
-C 0.9276962 -1.0188223 -0.7207215
-H 0.5517961 -1.8932167 -1.1071139
-C 1.2869226 1.1460594 -0.4780483
-H 1.0543465 2.1591444 -0.6694427
-C 1.9939793 0.6063096 0.5662459
-H 2.5908583 1.2171287 1.3004867
-C -0.6544512 0.2325130 1.2528774
-C -0.9191860 -0.9951365 0.6633688
-C -2.0396586 0.6360480 -0.4809650
-H -0.2429749 0.5215310 2.1963410
-H -0.5599528 -1.9265565 1.1297403
-H -2.6350151 1.2044819 -1.3278508
-C -1.4305435 1.2855088 0.5707551
-H -1.0675648 2.3291200 0.5780442
-C -1.9339860 -0.8396219 -0.3983099
-H -1.8828667 -1.5362146 -1.4120181
-H -2.8740290 -1.1024139 -0.2443904
-22
--388.081135168     xinge                    runpoint      61     runisomer      110     281.106
-C 1.9673077 -0.9152828 0.4257620
-H 1.7120617 -1.2268841 1.4198956
-H 2.9880748 -1.2247204 0.2189160
-C 0.8141549 0.1082580 -1.3952447
-H 0.1773348 0.2854861 -2.0570879
-C 0.9129150 -1.0166772 -0.7186021
-H 0.5457414 -1.9797692 -1.1390955
-C 1.2892936 1.1450241 -0.4892790
-H 1.0492592 2.2683383 -0.6412017
-C 1.9932741 0.6046823 0.5762840
-H 2.5976612 1.2052054 1.2905260
-C -0.6537257 0.2428820 1.2526312
-C -0.9230290 -1.0014561 0.6567855
-C -2.0271866 0.6362680 -0.4798354
-H -0.2196848 0.5421058 2.1519229
-H -0.5299148 -1.9613259 1.1403104
-H -2.6297200 1.2248766 -1.3613685
-C -1.4231176 1.2762792 0.5785104
-H -1.0924835 2.3722387 0.5591429
-C -1.9355350 -0.8518428 -0.4072616
-H -1.8801982 -1.4948088 -1.3747260
-H -2.8924419 -1.1134143 -0.2034613
-22
--388.073164318     xinge                    runpoint      60     runisomer      110     262.712
-C 1.9687339 -0.9090266 0.4357701
-H 1.7316870 -1.2330562 1.4150329
-H 2.9610838 -1.2296996 0.2002667
-C 0.8124723 0.1115958 -1.3936735
-H 0.1327205 0.3361027 -2.0851649
-C 0.8993383 -1.0181947 -0.7159304
-H 0.5455804 -2.0614301 -1.1665898
-C 1.2925611 1.1455512 -0.5004824
-H 1.0512200 2.3589796 -0.6110504
-C 1.9922785 0.6041070 0.5850590
-H 2.5984455 1.1866276 1.2775396
-C -0.6549698 0.2526329 1.2517634
-C -0.9254557 -1.0082858 0.6525547
-C -2.0159896 0.6391345 -0.4809284
-H -0.1851217 0.5582315 2.1217235
-H -0.5100749 -1.9838200 1.1422931
-H -2.6105145 1.2295734 -1.3730836
-C -1.4147289 1.2670729 0.5844620
-H -1.1290418 2.4006146 0.5447822
-C -1.9354688 -0.8638636 -0.4180588
-H -1.8693682 -1.4397333 -1.3270575
-H -2.9434883 -1.1367960 -0.1443653
-22
--388.063048432     xinge                    runpoint      59     runisomer      110     240.091
-C 1.9691811 -0.9009488 0.4449683
-H 1.7455285 -1.2521013 1.4187443
-H 2.9411494 -1.2415459 0.1759528
-C 0.8120420 0.1167857 -1.3898091
-H 0.0649302 0.3929376 -2.1456024
-C 0.8866345 -1.0244139 -0.7129568
-H 0.5554877 -2.1220141 -1.1837743
-C 1.2968273 1.1485942 -0.5109757
-H 1.0618568 2.4166952 -0.5804472
-C 1.9905853 0.6044333 0.5918579
-H 2.5965543 1.1656164 1.2660542
-C -0.6580699 0.2610877 1.2501655
-C -0.9260427 -1.0156248 0.6508588
-C -2.0062557 0.6442171 -0.4843321
-H -0.1382398 0.5704311 2.1087124
-H -0.5027751 -1.9896191 1.1339590
-H -2.5773797 1.2186144 -1.3619909
-C -1.4057187 1.2587832 0.5882845
-H -1.1759998 2.4081046 0.5364356
-C -1.9358774 -0.8749675 -0.4285324
-H -1.8505313 -1.3838451 -1.2861886
-H -3.0014008 -1.1645825 -0.0756431
-22
--388.068642478     xinge                    runpoint      58     runisomer      110     251.266
-C 1.9683907 -0.8913004 0.4531801
-H 1.7536943 -1.2832737 1.4308068
-H 2.9302293 -1.2598381 0.1459759
-C 0.8104175 0.1243969 -1.3863228
-H 0.0031082 0.4451409 -2.2076909
-C 0.8746906 -1.0354176 -0.7097813
-H 0.5761759 -2.1540670 -1.1883670
-C 1.3022318 1.1544452 -0.5201362
-H 1.0810521 2.4358758 -0.5516592
-C 1.9877800 0.6053838 0.5960329
-H 2.5961823 1.1470564 1.2611739
-C -0.6624584 0.2678403 1.2484952
-C -0.9246611 -1.0231972 0.6515327
-C -1.9979520 0.6508300 -0.4897914
-H -0.0829791 0.5769346 2.1075204
-H -0.5082628 -1.9786476 1.1159389
-H -2.5328481 1.1946354 -1.3309410
-C -1.3965539 1.2519494 0.5897003
-H -1.2305786 2.3933500 0.5353640
-C -1.9383089 -0.8837913 -0.4355460
-H -1.8231556 -1.3454121 -1.2790881
-H -3.0466529 -1.1910803 -0.0071200
-22
--388.074507825     xinge                    runpoint      57     runisomer      110     265.48
-C 1.9664131 -0.8807084 0.4605212
-H 1.7577583 -1.3233078 1.4460935
-H 2.9255054 -1.2822457 0.1119923
-C 0.8064461 0.1344016 -1.3844521
-H -0.0379535 0.4862483 -2.2551459
-C 0.8634878 -1.0506017 -0.7065122
-H 0.6066703 -2.1552889 -1.1799772
-C 1.3088430 1.1630611 -0.5275199
-H 1.1079562 2.4154703 -0.5269409
-C 1.9836191 0.6067230 0.5971935
-H 2.6003378 1.1345358 1.2663661
-C -0.6672773 0.2726424 1.2477499
-C -0.9214587 -1.0304265 0.6541171
-C -1.9907164 0.6580033 -0.4965518
-H -0.0266682 0.5751363 2.1089621
-H -0.5245950 -1.9552550 1.0911984
-H -2.4830498 1.1639212 -1.2884618
-C -1.3877475 1.2467216 0.5885026
-H -1.2890957 2.3597880 0.5424572
-C -1.9434756 -0.8894710 -0.4370568
-H -1.7869904 -1.3345551 -1.3214821
-H -3.0690565 -1.2133972 0.0531125
-22
--388.073391581     xinge                    runpoint      56     runisomer      110     263.365
-C 1.9634906 -0.8700666 0.4671596
-H 1.7598649 -1.3672619 1.4576135
-H 2.9214980 -1.3050635 0.0770184
-C 0.7998042 0.1463348 -1.3844598
-H -0.0527176 0.5134157 -2.2810998
-C 0.8530986 -1.0688212 -0.7032491
-H 0.6448718 -2.1276022 -1.1597290
-C 1.3166482 1.1740937 -0.5328821
-H 1.1412052 2.3583004 -0.5083848
-C 1.9781966 0.6084105 0.5953876
-H 2.6087695 1.1286105 1.2813536
-C -0.6716910 0.2752746 1.2487888
-C -0.9168471 -1.0363398 0.6578923
-C -1.9837254 0.6643717 -0.5031407
-H 0.0231985 0.5633935 2.1052344
-H -0.5473185 -1.9290945 1.0653185
-H -2.4392421 1.1380200 -1.2515600
-C -1.3797764 1.2427678 0.5846010
-H -1.3476277 2.3162500 0.5581756
-C -1.9512065 -0.8926731 -0.4341102
-H -1.7462618 -1.3425871 -1.3951520
-H -3.0646473 -1.2302158 0.0993631
-22
--388.068988767     xinge                    runpoint      55     runisomer      110     250.616
-C 1.9598725 -0.8603223 0.4731422
-H 1.7619200 -1.4098857 1.4595997
-H 2.9130350 -1.3243580 0.0444187
-C 0.7905528 0.1595594 -1.3861309
-H -0.0399146 0.5257036 -2.2832339
-C 0.8437229 -1.0883467 -0.6999317
-H 0.6874317 -2.0790174 -1.1311665
-C 1.3256051 1.1866347 -0.5361646
-H 1.1785810 2.2738727 -0.4977964
-C 1.9719430 0.6105986 0.5910881
-H 2.6178987 1.1269977 1.3021424
-C -0.6750925 0.2755228 1.2521116
-C -0.9114276 -1.0396120 0.6619431
-C -1.9758869 0.6683494 -0.5076575
-H 0.0610372 0.5416478 2.0920489
-H -0.5699556 -1.9146350 1.0459955
-H -2.4156794 1.1316978 -1.2428044
-C -1.3729630 1.2392443 0.5780545
-H -1.4029890 2.2767176 0.5826620
-C -1.9607732 -0.8944857 -0.4289700
-H -1.7083734 -1.3557312 -1.4696017
-H -3.0332465 -1.2410121 0.1280089
-22
--388.063233689     xinge                    runpoint      54     runisomer      110     239.851
-C 1.9556987 -0.8522854 0.4783491
-H 1.7651927 -1.4466832 1.4489624
-H 2.8969864 -1.3369048 0.0169643
-C 0.7789728 0.1734234 -1.3889979
-H -0.0007697 0.5233459 -2.2620327
-C 0.8356956 -1.1066202 -0.6961115
-H 0.7296258 -2.0278921 -1.1022706
-C 1.3357340 1.1985991 -0.5375078
-H 1.2162416 2.1855954 -0.4962123
-C 1.9654357 0.6134785 0.5849930
-H 2.6228397 1.1264303 1.3231672
-C -0.6771787 0.2732086 1.2578366
-C -0.9057220 -1.0391168 0.6654358
-C -1.9668220 0.6691031 -0.5093893
-H 0.0839601 0.5112311 2.0687246
-H -0.5870042 -1.9248494 1.0398992
-H -2.4184357 1.1513678 -1.2719731
-C -1.3673727 1.2351595 0.5691094
-H -1.4536836 2.2558444 0.6160470
-C -1.9713184 -0.8955371 -0.4232111
-H -1.6793625 -1.3656302 -1.5243497
-H -2.9778064 -1.2459376 0.1373131
-22
--388.073242885     xinge                    runpoint      53     runisomer      110     258.942
-C 1.9509817 -0.8465177 0.4825313
-H 1.7702018 -1.4745199 1.4255135
-H 2.8726623 -1.3406478 -0.0037033
-C 0.7656133 0.1872808 -1.3923368
-H 0.0603022 0.5080640 -2.2216592
-C 0.8293670 -1.1202517 -0.6908568
-H 0.7666168 -2.0039956 -1.0862189
-C 1.3471637 1.2061856 -0.5372619
-H 1.2485435 2.1373733 -0.5032361
-C 1.9592128 0.6171444 0.5778239
-H 2.6195130 1.1243574 1.3395397
-C -0.6779705 0.2682303 1.2657252
-C -0.8998061 -1.0348864 0.6680340
-C -1.9574781 0.6672111 -0.5098726
-H 0.0921999 0.4745622 2.0379159
-H -0.5981087 -1.9602655 1.0479468
-H -2.4384590 1.1874329 -1.3236750
-C -1.3628422 1.2301876 0.5582246
-H -1.4994491 2.2594857 0.6582876
-C -1.9818548 -0.8959980 -0.4177284
-H -1.6628375 -1.3687875 -1.5496130
-H -2.9055090 -1.2463377 0.1281155
-22
--388.070544621     xinge                    runpoint      52     runisomer      110     254.665
-C 1.9456324 -0.8432569 0.4853527
-H 1.7767018 -1.4920659 1.3918428
-H 2.8416535 -1.3348735 -0.0173161
-C 0.7515400 0.2003592 -1.3948914
-H 0.1326351 0.4844965 -2.1737871
-C 0.8247973 -1.1266864 -0.6834294
-H 0.7966755 -2.0298127 -1.0933884
-C 1.3598357 1.2061220 -0.5358703
-H 1.2718545 2.1679172 -0.5181824
-C 1.9536866 0.6215169 0.5702387
-H 2.6056897 1.1196642 1.3481976
-C -0.6778471 0.2605833 1.2751859
-C -0.8933729 -1.0282207 0.6699150
-C -1.9492036 0.6637266 -0.5113307
-H 0.0896133 0.4349092 2.0055502
-H -0.6075028 -2.0076722 1.0651674
-H -2.4623374 1.2253570 -1.3751627
-C -1.3591679 1.2250821 0.5461363
-H -1.5393128 2.2798855 0.7078750
-C -1.9909863 -0.8956647 -0.4132960
-H -1.6605110 -1.3642545 -1.5418561
-H -2.8304428 -1.2460412 0.1057947
-22
--388.064770984     xinge                    runpoint      51     runisomer      110     243.404
-C 1.9394775 -0.8423581 0.4864288
-H 1.7837183 -1.5002055 1.3532036
-H 2.8076368 -1.3203054 -0.0251229
-C 0.7386579 0.2115494 -1.3943669
-H 0.1955025 0.4621174 -2.1437453
-C 0.8217233 -1.1265542 -0.6743656
-H 0.8212749 -2.0930961 -1.1188105
-C 1.3731042 1.2003160 -0.5337523
-H 1.2892790 2.2564975 -0.5416981
-C 1.9491436 0.6263175 0.5628406
-H 2.5812650 1.1127411 1.3482719
-C -0.6775391 0.2503913 1.2853158
-C -0.8861365 -1.0207795 0.6713872
-C -1.9429768 0.6594091 -0.5153094
-H 0.0837112 0.3960253 1.9803961
-H -0.6195618 -2.0506703 1.0851978
-H -2.4809461 1.2549510 -1.4112139
-C -1.3562054 1.2210531 0.5338217
-H -1.5710150 2.3026524 0.7610937
-C -1.9966864 -0.8939225 -0.4109521
-H -1.6726039 -1.3524699 -1.5013531
-H -2.7754851 -1.2528646 0.0822837
-22
--388.071419804     xinge                    runpoint      50     runisomer      110     255.267
-C 1.9322753 -0.8432986 0.4853516
-H 1.7897225 -1.5021850 1.3171387
-H 2.7761279 -1.2990612 -0.0298610
-C 0.7291184 0.2196602 -1.3878964
-H 0.2252341 0.4521183 -2.1649508
-C 0.8198863 -1.1222652 -0.6649313
-H 0.8412935 -2.1629756 -1.1488554
-C 1.3861574 1.1931173 -0.5315420
-H 1.3055804 2.3548436 -0.5728464
-C 1.9457347 0.6311002 0.5561476
-H 2.5482523 1.1053602 1.3412898
-C -0.6779354 0.2379523 1.2951166
-C -0.8780570 -1.0139012 0.6726325
-C -1.9393282 0.6547095 -0.5225394
-H 0.0834330 0.3613389 1.9716941
-H -0.6364785 -2.0774196 1.1032748
-H -2.4897675 1.2708538 -1.4247344
-C -1.3538196 1.2189990 0.5223183
-H -1.5922063 2.3155876 0.8130848
-C -1.9970099 -0.8899561 -0.4115933
-H -1.6975891 -1.3352698 -1.4324720
-H -2.7638433 -1.2760790 0.0716556
-22
--388.064931529     xinge                    runpoint      49     runisomer      110     241.487
-C 1.9237391 -0.8453085 0.4817753
-H 1.7930957 -1.5028224 1.2920391
-H 2.7536810 -1.2742435 -0.0352594
-C 0.7229995 0.2244839 -1.3752943
-H 0.2224541 0.4547820 -2.2406057
-C 0.8191109 -1.1157159 -0.6560951
-H 0.8564638 -2.2163846 -1.1731702
-C 1.3983892 1.1874383 -0.5300225
-H 1.3232351 2.4321536 -0.6088860
-C 1.9434521 0.6353136 0.5505130
-H 2.5106288 1.1004834 1.3313004
-C -0.6796050 0.2237891 1.3039437
-C -0.8693342 -1.0084985 0.6736780
-C -1.9384260 0.6499575 -0.5331286
-H 0.0937038 0.3328819 1.9843197
-H -0.6583989 -2.0818741 1.1166221
-H -2.4872974 1.2708683 -1.4139382
-C -1.3518732 1.2192339 0.5124970
-H -1.6014354 2.3118238 0.8592757
-C -1.9920293 -0.8835206 -0.4145020
-H -1.7311941 -1.3172479 -1.3469163
-H -2.7970669 -1.3158672 0.0760599
-22
--388.058866827     xinge                    runpoint      48     runisomer      110     228.845
-C 1.9136539 -0.8476748 0.4755667
-H 1.7928478 -1.5061809 1.2840155
-H 2.7459010 -1.2488863 -0.0446658
-C 0.7184958 0.2267148 -1.3596620
-H 0.2096597 0.4603948 -2.3364108
-C 0.8192462 -1.1079580 -0.6483873
-H 0.8662937 -2.2416320 -1.1864718
-C 1.4093979 1.1847265 -0.5299050
-H 1.3430383 2.4749271 -0.6469407
-C 1.9421389 0.6383902 0.5460766
-H 2.4736346 1.1017501 1.3243073
-C -0.6824252 0.2086354 1.3118227
-C -0.8603362 -1.0051197 0.6744195
-C -1.9401091 0.6454281 -0.5466651
-H 0.1112050 0.3109102 2.0154154
-H -0.6841096 -2.0628809 1.1241068
-H -2.4743280 1.2552319 -1.3810109
-C -1.3502461 1.2215291 0.5049305
-H -1.5984107 2.2894968 0.8961978
-C -1.9840472 -0.8749213 -0.4167892
-H -1.7652908 -1.3087396 -1.2691311
-H -2.8537894 -1.3604995 0.0846910
-22
--388.067908319     xinge                    runpoint      47     runisomer      110     248.525
-C 1.9020578 -0.8500921 0.4669348
-H 1.7891808 -1.5128150 1.2935717
-H 2.7546785 -1.2246317 -0.0591277
-C 0.7142385 0.2269152 -1.3439153
-H 0.2037933 0.4616719 -2.4207351
-C 0.8201324 -1.0995395 -0.6420826
-H 0.8703752 -2.2341047 -1.1866329
-C 1.4189308 1.1856370 -0.5317315
-H 1.3650144 2.4783627 -0.6845935
-C 1.9415873 0.6398798 0.5428438
-H 2.4420360 1.1122037 1.3261479
-C -0.6857801 0.1933299 1.3192506
-C -0.8515214 -1.0039531 0.6746438
-C -1.9438444 0.6412388 -0.5621807
-H 0.1269405 0.2945757 2.0567692
-H -0.7115334 -2.0238808 1.1261954
-H -2.4545057 1.2272969 -1.3327633
-C -1.3488475 1.2251952 0.4998476
-H -1.5840153 2.2511635 0.9219598
-C -1.9755889 -0.8640318 -0.4148005
-H -1.7899370 -1.3261688 -1.2333178
-H -2.9119224 -1.3972918 0.0875751
-22
--388.075020129     xinge                    runpoint      46     runisomer      110     268.104
-C 1.8893672 -0.8527247 0.4563877
-H 1.7833327 -1.5193863 1.3152559
-H 2.7767774 -1.2013370 -0.0764948
-C 0.7096936 0.2253770 -1.3296863
-H 0.2118125 0.4556409 -2.4769372
-C 0.8215974 -1.0907398 -0.6373257
-H 0.8683954 -2.1934369 -1.1734077
-C 1.4268653 1.1903546 -0.5358326
-H 1.3888338 2.4419763 -0.7199130
-C 1.9416831 0.6396414 0.5408786
-H 2.4179624 1.1324163 1.3391882
-C -0.6890349 0.1787026 1.3267683
-C -0.8433639 -1.0047056 0.6740194
-C -1.9486167 0.6371403 -0.5780303
-H 0.1319791 0.2827507 2.0997145
-H -0.7380327 -1.9736706 1.1254170
-H -2.4360106 1.1955018 -1.2827456
-C -1.3475822 1.2291227 0.4971312
-H -1.5603579 2.2039846 0.9368506
-C -1.9679218 -0.8510988 -0.4071923
-H -1.8020815 -1.3769315 -1.2522851
-H -2.9581493 -1.4183948 0.0805706
-22
--388.080803254     xinge                    runpoint      45     runisomer      110     281.824
-C 1.8762995 -0.8559157 0.4445844
-H 1.7768508 -1.5210902 1.3407172
-H 2.8053508 -1.1780148 -0.0926053
-C 0.7047848 0.2223207 -1.3177576
-H 0.2352795 0.4415193 -2.4980601
-C 0.8234540 -1.0815963 -0.6341334
-H 0.8601439 -2.1232883 -1.1483902
-C 1.4332051 1.1985897 -0.5422751
-H 1.4139451 2.3691562 -0.7515578
-C 1.9424532 0.6379366 0.5404063
-H 2.4002487 1.1594963 1.3605924
-C -0.6917954 0.1654870 1.3347084
-C -0.8362892 -1.0065101 0.6720689
-C -1.9529217 0.6324024 -0.5919479
-H 0.1206167 0.2744315 2.1379298
-H -0.7608398 -1.9269854 1.1269616
-H -2.4322741 1.1742517 -1.2513596
-C -1.3463021 1.2318251 0.4963333
-H -1.5307437 2.1600706 0.9440174
-C -1.9611095 -0.8379697 -0.3962070
-H -1.8073209 -1.4459125 -1.3004684
-H -2.9859066 -1.4200188 0.0634000
-22
--388.079359829     xinge                    runpoint      44     runisomer      110     277.138
-C 1.8636749 -0.8598662 0.4322143
-H 1.7709648 -1.5142224 1.3621243
-H 2.8329069 -1.1540212 -0.1033441
-C 0.6996571 0.2180131 -1.3084639
-H 0.2732436 0.4194320 -2.4822069
-C 0.8254904 -1.0716886 -0.6322806
-H 0.8455599 -2.0337858 -1.1162701
-C 1.4380716 1.2092748 -0.5507892
-H 1.4396376 2.2704929 -0.7795168
-C 1.9439400 0.6353519 0.5416515
-H 2.3860183 1.1881841 1.3841594
-C -0.6939420 0.1542617 1.3431431
-C -0.8305905 -1.0081938 0.6682562
-C -1.9553886 0.6264279 -0.6020510
-H 0.0908209 0.2688635 2.1680445
-H -0.7778708 -1.9010202 1.1376235
-H -2.4551608 1.1761295 -1.2551308
-C -1.3448278 1.2316658 0.4967876
-H -1.4989498 2.1344299 0.9489798
-C -1.9550424 -0.8267573 -0.3845642
-H -1.8106752 -1.5128780 -1.3483599
-H -2.9922917 -1.4008567 0.0374176
-22
--388.073321108     xinge                    runpoint      43     runisomer      110     266.812
-C 1.8522439 -0.8645124 0.4199426
-H 1.7663450 -1.4972753 1.3739843
-H 2.8534601 -1.1295441 -0.1059641
-C 0.6946011 0.2127970 -1.3018220
-H 0.3231032 0.3900713 -2.4312362
-C 0.8274664 -1.0597438 -0.6310819
-H 0.8246812 -1.9461720 -1.0872906
-C 1.4416533 1.2199122 -0.5606180
-H 1.4654061 2.1716204 -0.8073446
-C 1.9460668 0.6326078 0.5446201
-H 2.3726902 1.2129609 1.4036377
-C -0.6956059 0.1454215 1.3518922
-C -0.8263617 -1.0091624 0.6623840
-C -1.9559275 0.6199454 -0.6083474
-H 0.0438386 0.2656071 2.1896260
-H -0.7885532 -1.9050741 1.1610024
-H -2.5018372 1.1974570 -1.2896765
-C -1.3430626 1.2275235 0.4979608
-H -1.4675019 2.1376092 0.9560949
-C -1.9497482 -0.8188101 -0.3738808
-H -1.8139122 -1.5651817 -1.3800805
-H -2.9767915 -1.3614352 0.0047538
-22
--388.083912617     xinge                    runpoint      42     runisomer      110     286.25
-C 1.8426147 -0.8695536 0.4083691
-H 1.7630953 -1.4709948 1.3737014
-H 2.8633577 -1.1055142 -0.0994237
-C 0.6900704 0.2070629 -1.2974046
-H 0.3801907 0.3549733 -2.3527355
-C 0.8291700 -1.0436453 -0.6293342
-H 0.7970143 -1.8926124 -1.0774965
-C 1.4440631 1.2262220 -0.5703389
-H 1.4921758 2.1181367 -0.8453398
-C 1.9486136 0.6303977 0.5490258
-H 2.3589539 1.2295934 1.4148445
-C -0.6971514 0.1391519 1.3605056
-C -0.8235160 -1.0100216 0.6549878
-C -1.9555037 0.6146206 -0.6122251
-H -0.0161106 0.2646352 2.2053610
-H -0.7935900 -1.9329784 1.1929461
-H -2.5573787 1.2224718 -1.3357459
-C -1.3410847 1.2195022 0.4998370
-H -1.4365858 2.1673720 0.9640217
-C -1.9452120 -0.8147361 -0.3650134
-H -1.8170951 -1.5969770 -1.3896569
-H -2.9418367 -1.3043709 -0.0315334
-22
--388.078375588     xinge                    runpoint      41     runisomer      110     275.705
-C 1.8352356 -0.8745190 0.3979835
-H 1.7607957 -1.4381609 1.3617582
-H 2.8614326 -1.0833601 -0.0842844
-C 0.6867501 0.2011652 -1.2938913
-H 0.4365346 0.3172563 -2.2659288
-C 0.8304437 -1.0224241 -0.6262725
-H 0.7612053 -1.8930785 -1.0970743
-C 1.4452833 1.2251069 -0.5785554
-H 1.5226096 2.1423501 -0.9038320
-C 1.9512840 0.6292460 0.5544008
-H 2.3448450 1.2358178 1.4162716
-C -0.6991435 0.1354096 1.3682465
-C -0.8218806 -1.0119769 0.6471033
-C -1.9550124 0.6117867 -0.6149515
-H -0.0823531 0.2664009 2.2212201
-H -0.7940146 -1.9698860 1.2243568
-H -2.6077712 1.2379338 -1.3764695
-C -1.3390610 1.2087699 0.5028215
-H -1.4052989 2.2104924 0.9666547
-C -1.9410651 -0.8145228 -0.3585714
-H -1.8197203 -1.6061697 -1.3758833
-H -2.8951895 -1.2353642 -0.0666949
-22
--388.069763418     xinge                    runpoint      40     runisomer      110     256.312
-C 1.8303800 -0.8788164 0.3891303
-H 1.7585508 -1.4033277 1.3419090
-H 2.8490890 -1.0648258 -0.0625609
-C 0.6855591 0.1953802 -1.2885504
-H 0.4804684 0.2818900 -2.2083146
-C 0.8309464 -0.9984332 -0.6227097
-H 0.7180221 -1.9301509 -1.1364833
-C 1.4455567 1.2187819 -0.5855041
-H 1.5562192 2.2159898 -0.9750308
-C 1.9537644 0.6294056 0.5601986
-H 2.3315383 1.2316138 1.4090903
-C -0.7022121 0.1339537 1.3741950
-C -0.8212630 -1.0159488 0.6397757
-C -1.9548843 0.6120702 -0.6172241
-H -0.1475146 0.2716516 2.2451953
-H -0.7907320 -2.0025613 1.2469046
-H -2.6443962 1.2372011 -1.4021925
-C -1.3371284 1.1967528 0.5073041
-H -1.3732628 2.2519363 0.9580829
-C -1.9362150 -0.8175674 -0.3552082
-H -1.8211880 -1.5927265 -1.3398947
-H -2.8535499 -1.1640621 -0.0934287
-22
--388.072554257     xinge                    runpoint      39     runisomer      110     259.262
-C 1.8280782 -0.8817989 0.3819492
-H 1.7550842 -1.3722754 1.3210221
-H 2.8305020 -1.0518314 -0.0375950
-C 0.6871281 0.1901766 -1.2787075
-H 0.5026691 0.2526480 -2.2187726
-C 0.8301048 -0.9753124 -0.6199442
-H 0.6716750 -1.9727827 -1.1785150
-C 1.4454378 1.2110273 -0.5921848
-H 1.5889590 2.2942000 -1.0427796
-C 1.9557186 0.6308712 0.5657653
-H 2.3211879 1.2192628 1.3970919
-C -0.7067532 0.1344379 1.3776435
-C -0.8214787 -1.0223087 0.6338426
-C -1.9551887 0.6155455 -0.6192985
-H -0.2068656 0.2807655 2.2830549
-H -0.7844695 -2.0229739 1.2554072
-H -2.6629295 1.2184135 -1.4086058
-C -1.3353777 1.1846269 0.5134004
-H -1.3409024 2.2805993 0.9353385
-C -1.9289175 -0.8228731 -0.3555696
-H -1.8209300 -1.5585033 -1.2849220
-H -2.8412522 -1.1016745 -0.1027562
-22
--388.065084892     xinge                    runpoint      38     runisomer      110     240.284
-C 1.8280502 -0.8828746 0.3764301
-H 1.7489620 -1.3507413 1.3074347
-H 2.8124964 -1.0463160 -0.0137144
-C 0.6909588 0.1865498 -1.2659359
-H 0.5059806 0.2282410 -2.2882056
-C 0.8274428 -0.9559186 -0.6185701
-H 0.6269266 -2.0005036 -1.2115888
-C 1.4454822 1.2041035 -0.5990936
-H 1.6172102 2.3514337 -1.0967348
-C 1.9567898 0.6334263 0.5703188
-H 2.3167094 1.2030082 1.3862690
-C -0.7127196 0.1365229 1.3785603
-C -0.8223682 -1.0309704 0.6299076
-C -1.9557616 0.6218951 -0.6211298
-H -0.2606113 0.2929399 2.3333373
-H -0.7757963 -2.0277958 1.2477036
-H -2.6620990 1.1828455 -1.3950400
-C -1.3338881 1.1732255 0.5209382
-H -1.3090848 2.2902546 0.8984086
-C -1.9183010 -0.8295918 -0.3596800
-H -1.8183006 -1.5088021 -1.2182052
-H -2.8721742 -1.0531152 -0.0894144
-22
--388.050871245     xinge                    runpoint      37     runisomer      110     207.827
-C 1.8297590 -0.8816659 0.3726269
-H 1.7390356 -1.3423863 1.3071073
-H 2.8030399 -1.0499848 0.0046759
-C 0.6959721 0.1855799 -1.2547150
-H 0.4993661 0.2064675 -2.3738131
-C 0.8227270 -0.9421909 -0.6185045
-H 0.5874154 -2.0040319 -1.2302274
-C 1.4461557 1.1990963 -0.6062480
-H 1.6387447 2.3772046 -1.1322865
-C 1.9566516 0.6367443 0.5730863
-H 2.3210649 1.1877503 1.3830860
-C -0.7197478 0.1399078 1.3776061
-C -0.8237934 -1.0414871 0.6283267
-C -1.9562255 0.6304319 -0.6223747
-H -0.3122166 0.3062080 2.3874084
-H -0.7650940 -2.0176307 1.2242574
-H -2.6437597 1.1345903 -1.3643858
-C -1.3327411 1.1630794 0.5295178
-H -1.2787812 2.2790568 0.8495069
-C -1.9058629 -0.8369119 -0.3661047
-H -1.8122838 -1.4560992 -1.1555525
-H -2.9321149 -1.0145945 -0.0570262
-22
--388.054259101     xinge                    runpoint      36     runisomer      110     215.581
-C 1.8326564 -0.8781575 0.3708467
-H 1.7250243 -1.3471268 1.3198105
-H 2.8076979 -1.0638197 0.0146556
-C 0.7013205 0.1879737 -1.2483846
-H 0.4892248 0.1871759 -2.4442070
-C 0.8159148 -0.9353163 -0.6193879
-H 0.5555782 -1.9806310 -1.2324363
-C 1.4478288 1.1965641 -0.6134890
-H 1.6523371 2.3681532 -1.1477329
-C 1.9551298 0.6405683 0.5735831
-H 2.3358956 1.1766856 1.3911838
-C -0.7274380 0.1442744 1.3757163
-C -0.8256570 -1.0530633 0.6291286
-C -1.9558794 0.6400529 -0.6222794
-H -0.3649485 0.3183322 2.4345519
-H -0.7524722 -1.9972301 1.1883043
-H -2.6144827 1.0812919 -1.3246373
-C -1.3320362 1.1544081 0.5385673
-H -1.2507802 2.2494921 0.7925256
-C -1.8940990 -0.8431322 -0.3719211
-H -1.8013122 -1.4227876 -1.1248573
-H -2.9950180 -0.9818680 -0.0144502
-22
--388.071808033     xinge                    runpoint      35     runisomer      110     258.573
-C 1.8364776 -0.8727150 0.3715329
-H 1.7078194 -1.3614558 1.3393808
-H 2.8259481 -1.0874391 0.0161258
-C 0.7064887 0.1939140 -1.2485087
-H 0.4789908 0.1713310 -2.4848136
-C 0.8070888 -0.9356720 -0.6208499
-H 0.5328302 -1.9317617 -1.2183573
-C 1.4507612 1.1967963 -0.6206445
-H 1.6574695 2.3245669 -1.1428560
-C 1.9523114 0.6448544 0.5718624
-H 2.3602675 1.1695409 1.4086693
-C -0.7354970 0.1492329 1.3737252
-C -0.8279279 -1.0644906 0.6319305
-C -1.9535297 0.6492613 -0.6195465
-H -0.4201488 0.3275954 2.4664149
-H -0.7375757 -1.9764133 1.1463319
-H -2.5875659 1.0346032 -1.2907913
-C -1.3319034 1.1470659 0.5473947
-H -1.2253559 2.2090325 0.7326140
-C -1.8847724 -0.8464722 -0.3744616
-H -1.7847252 -1.4285021 -1.1505518
-H -3.0420745 -0.9539203 0.0299136
-22
--388.083625544     xinge                    runpoint      34     runisomer      110     285.678
-C 1.8412852 -0.8659476 0.3749631
-H 1.6892270 -1.3803725 1.3576541
-H 2.8512020 -1.1188038 0.0116017
-C 0.7111969 0.2030003 -1.2554210
-H 0.4704688 0.1602273 -2.4905482
-C 0.7964691 -0.9426147 -0.6225469
-H 0.5192326 -1.8636702 -1.1906541
-C 1.4550697 1.1997608 -0.6275384
-H 1.6544644 2.2504822 -1.1189775
-C 1.9485278 0.6497160 0.5684503
-H 2.3908176 1.1633461 1.4289350
-C -0.7437342 0.1543250 1.3722363
-C -0.8306367 -1.0742223 0.6359998
-C -1.9477782 0.6565381 -0.6127072
-H -0.4772853 0.3330672 2.4786242
-H -0.7194127 -1.9694597 1.1073956
-H -2.5798104 1.0067278 -1.2811863
-C -1.3325090 1.1405217 0.5553022
-H -1.2018919 2.1703201 0.6753918
-C -1.8784982 -0.8473645 -0.3741944
-H -1.7659274 -1.4653356 -1.2213477
-H -3.0639014 -0.9314691 0.0700566
-22
--388.071794639     xinge                    runpoint      33     runisomer      110     258.102
-C 1.8472106 -0.8585484 0.3810854
-H 1.6713961 -1.3991583 1.3680623
-H 2.8746182 -1.1546642 0.0047110
-C 0.7153297 0.2143330 -1.2686362
-H 0.4645206 0.1552379 -2.4615130
-C 0.7845372 -0.9542025 -0.6239276
-H 0.5121668 -1.7908625 -1.1567939
-C 1.4606578 1.2047515 -0.6338318
-H 1.6452508 2.1573977 -1.0807064
-C 1.9442257 0.6552491 0.5640459
-H 2.4232227 1.1548062 1.4441711
-C -0.7520215 0.1590445 1.3715996
-C -0.8338168 -1.0809456 0.6406065
-C -1.9382509 0.6611199 -0.6014789
-H -0.5345105 0.3345647 2.4709844
-H -0.6968180 -1.9886156 1.0790569
-H -2.5970604 1.0016179 -1.3022344
-C -1.3340266 1.1341252 0.5617597
-H -1.1789170 2.1478808 0.6255213
-C -1.8752291 -0.8475675 -0.3734578
-H -1.7503286 -1.5099913 -1.3047037
-H -3.0570386 -0.9156230 0.1020258
-22
--388.059617291     xinge                    runpoint      32     runisomer      110     231.087
-C 1.8542284 -0.8511677 0.3895343
-H 1.6563004 -1.4142325 1.3671013
-H 2.8888175 -1.1913832 -0.0012092
-C 0.7189094 0.2267488 -1.2870167
-H 0.4610135 0.1576650 -2.4027017
-C 0.7722086 -0.9670407 -0.6238639
-H 0.5043602 -1.7401691 -1.1321791
-C 1.4670705 1.2096551 -0.6386851
-H 1.6350284 2.0724934 -1.0398511
-C 1.9398316 0.6614160 0.5592624
-H 2.4536381 1.1419912 1.4483044
-C -0.7602756 0.1628744 1.3718806
-C -0.8373499 -1.0845208 0.6454914
-C -1.9262403 0.6631907 -0.5874775
-H -0.5891523 0.3325886 2.4476563
-H -0.6701347 -2.0334165 1.0620811
-H -2.6267041 1.0127324 -1.3405284
-C -1.3365295 1.1277737 0.5665496
-H -1.1552190 2.1499083 0.5855669
-C -1.8747735 -0.8483097 -0.3739004
-H -1.7415039 -1.5460001 -1.3766732
-H -3.0215694 -0.9074810 0.1232698
-22
--388.069362191     xinge                    runpoint      31     runisomer      110     249.578
-C 1.8621046 -0.8443437 0.3997264
-H 1.6453740 -1.4234402 1.3544523
-H 2.8894332 -1.2256107 -0.0037795
-C 0.7221379 0.2391138 -1.3086569
-H 0.4578581 0.1683413 -2.3273674
-C 0.7606238 -0.9773333 -0.6209644
-H 0.4861431 -1.7416488 -1.1353910
-C 1.4734451 1.2106503 -0.6405928
-H 1.6329548 2.0423189 -1.0171163
-C 1.9356934 0.6680263 0.5545265
-H 2.4794627 1.1248059 1.4381812
-C -0.7684483 0.1653130 1.3727906
-C -0.8408854 -1.0860277 0.6508029
-C -1.9135157 0.6631867 -0.5729520
-H -0.6381293 0.3283201 2.4174932
-H -0.6422117 -2.0899834 1.0514124
-H -2.6514187 1.0313737 -1.3772534
-C -1.3398701 1.1223719 0.5697161
-H -1.1313842 2.1722897 0.5565573
-C -1.8768571 -0.8501238 -0.3762050
-H -1.7409286 -1.5656150 -1.4252756
-H -2.9606528 -0.9080874 0.1325010
-22
--388.071516011     xinge                    runpoint      30     runisomer      110     258.354
-C 1.8704831 -0.8384298 0.4109556
-H 1.6392286 -1.4262152 1.3327756
-H 2.8751933 -1.2546995 -0.0017888
-C 0.7255499 0.2505467 -1.3304895
-H 0.4488740 0.1868721 -2.2630332
-C 0.7501189 -0.9838629 -0.6153341
-H 0.4570781 -1.7964276 -1.1671860
-C 1.4791885 1.2056035 -0.6389548
-H 1.6442545 2.0935494 -1.0237296
-C 1.9320721 0.6747240 0.5501228
-H 2.4996666 1.1048808 1.4137332
-C -0.7765147 0.1659247 1.3737057
-C -0.8439713 -1.0868350 0.6566568
-C -1.9014052 0.6614000 -0.5597318
-H -0.6785416 0.3234877 2.3932136
-H -0.6170271 -2.1416446 1.0417785
-H -2.6596996 1.0516011 -1.3995094
-C -1.3436958 1.1193800 0.5714402
-H -1.1097574 2.2029603 0.5391420
-C -1.8809232 -0.8531625 -0.3806005
-H -1.7489029 -1.5659190 -1.4454299
-H -2.8818204 -0.9184598 0.1303901
-22
--388.071881444     xinge                    runpoint      29     runisomer      110     259.726
-C 1.8789364 -0.8335448 0.4224461
-H 1.6374270 -1.4237587 1.3074953
-H 2.8477041 -1.2770012 0.0047338
-C 0.7300521 0.2604397 -1.3486125
-H 0.4230832 0.2116353 -2.2482654
-C 0.7400821 -0.9882037 -0.6087492
-H 0.4274104 -1.8754227 -1.2085955
-C 1.4846644 1.1976672 -0.6355741
-H 1.6623601 2.1911918 -1.0438656
-C 1.9291401 0.6809916 0.5462360
-H 2.5150501 1.0853138 1.3779141
-C -0.7844460 0.1644209 1.3739839
-C -0.8462206 -1.0879400 0.6629265
-C -1.8907294 0.6579978 -0.5490654
-H -0.7084624 0.3197311 2.3870083
-H -0.5979587 -2.1764248 1.0304376
-H -2.6462791 1.0701336 -1.4010835
-C -1.3475834 1.1200513 0.5719938
-H -1.0930558 2.2300079 0.5337418
-C -1.8858399 -0.8573682 -0.3873039
-H -1.7650608 -1.5464856 -1.4357092
-H -2.7996869 -0.9397138 0.1213716
-22
--388.072415555     xinge                    runpoint      28     runisomer      110     260.181
-C 1.8869586 -0.8295548 0.4333877
-H 1.6384502 -1.4189212 1.2861778
-H 2.8113871 -1.2921647 0.0144262
-C 0.7360755 0.2682410 -1.3613446
-H 0.3748370 0.2424125 -2.2969005
-C 0.7299660 -0.9919732 -0.6028115
-H 0.4062370 -1.9515276 -1.2424283
-C 1.4903291 1.1907953 -0.6324715
-H 1.6793353 2.2907051 -1.0595276
-C 1.9269343 0.6862375 0.5429012
-H 2.5284537 1.0702738 1.3364771
-C -0.7921765 0.1607669 1.3735479
-C -0.8473850 -1.0898733 0.6692959
-C -1.8819544 0.6531008 -0.5416760
-H -0.7274238 0.3175228 2.4031273
-H -0.5871212 -2.1881579 1.0169221
-H -2.6101378 1.0854209 -1.3805629
-C -1.3511375 1.1250482 0.5717190
-H -1.0833462 2.2456092 0.5402443
-C -1.8897604 -0.8624502 -0.3967526
-H -1.7883654 -1.5089295 -1.3977596
-H -2.7372653 -0.9733789 0.1155308
-22
--388.065974632     xinge                    runpoint      27     runisomer      110     242.27
-C 1.8939279 -0.8261226 0.4430924
-H 1.6401512 -1.4152346 1.2767195
-H 2.7733315 -1.3014502 0.0245378
-C 0.7426884 0.2734453 -1.3709453
-H 0.3145250 0.2803509 -2.3778604
-C 0.7196126 -0.9959459 -0.5983713
-H 0.3978504 -2.0096295 -1.2599065
-C 1.4963162 1.1871560 -0.6307761
-H 1.6912517 2.3678989 -1.0625226
-C 1.9253521 0.6899096 0.5399947
-H 2.5443486 1.0642418 1.2968365
-C -0.7996368 0.1552239 1.3731113
-C -0.8473694 -1.0927735 0.6753524
-C -1.8752384 0.6467998 -0.5377470
-H -0.7361146 0.3157535 2.4348495
-H -0.5853051 -2.1756062 1.0022357
-H -2.5536617 1.0973856 -1.3405980
-C -1.3540431 1.1343765 0.5709818
-H -1.0817195 2.2464731 0.5579056
-C -1.8909247 -0.8677766 -0.4091349
-H -1.8167529 -1.4581779 -1.3384204
-H -2.7165367 -1.0211686 0.1247524
-22
--388.052147295     xinge                    runpoint      26     runisomer      110     211.75
-C 1.8990857 -0.8228787 0.4512245
-H 1.6408359 -1.4149017 1.2841686
-H 2.7422760 -1.3076373 0.0313100
-C 0.7486109 0.2758699 -1.3801626
-H 0.2569924 0.3244963 -2.4551004
-C 0.7091172 -1.0003449 -0.5957843
-H 0.4033781 -2.0427299 -1.2577504
-C 1.5025470 1.1876256 -0.6310173
-H 1.6967571 2.4125936 -1.0506514
-C 1.9242774 0.6916247 0.5373863
-H 2.5669369 1.0706154 1.2652473
-C -0.8067986 0.1482695 1.3737045
-C -0.8462530 -1.0964062 0.6806307
-C -1.8703352 0.6391087 -0.5367993
-H -0.7357138 0.3125362 2.4698608
-H -0.5919285 -2.1422605 0.9885083
-H -2.4832891 1.1081638 -1.2888713
-C -1.3560964 1.1473934 0.5701257
-H -1.0882158 2.2336556 0.5854482
-C -1.8894101 -0.8723500 -0.4228664
-H -1.8467992 -1.4057426 -1.2751524
-H -2.7381174 -1.0820155 0.1500022
-22
--388.059377562     xinge                    runpoint      25     runisomer      110     229.979
-C 1.9016776 -0.8196673 0.4579194
-H 1.6403551 -1.4170264 1.3080964
-H 2.7258332 -1.3138319 0.0313180
-C 0.7530664 0.2756318 -1.3904101
-H 0.2119431 0.3721109 -2.5084099
-C 0.6986989 -1.0051292 -0.5951477
-H 0.4222620 -2.0482459 -1.2355138
-C 1.5088411 1.1924014 -0.6334213
-H 1.6956181 2.4210515 -1.0242267
-C 1.9237964 0.6913060 0.5351498
-H 2.5972074 1.0900520 1.2435272
-C -0.8136914 0.1404823 1.3761207
-C -0.8443187 -1.1000646 0.6846044
-C -1.8664596 0.6298471 -0.5375599
-H -0.7274946 0.3061855 2.4970833
-H -0.6048103 -2.0973176 0.9791157
-H -2.4106544 1.1237624 -1.2398516
-C -1.3572329 1.1628032 0.5694316
-H -1.1017093 2.2128392 0.6212662
-C -1.8869984 -0.8747685 -0.4339957
-H -1.8745391 -1.3726115 -1.2410541
-H -2.7821743 -1.1498291 0.1793998
-22
--388.084524965     xinge                    runpoint      24     runisomer      110     290.112
-C 1.9012639 -0.8166955 0.4635626
-H 1.6401292 -1.4180218 1.3430421
-H 2.7267546 -1.3212802 0.0235210
-C 0.7557624 0.2730291 -1.4020717
-H 0.1841321 0.4200383 -2.5294362
-C 0.6886615 -1.0100832 -0.5963682
-H 0.4528110 -2.0267766 -1.1946811
-C 1.5149691 1.2012408 -0.6379935
-H 1.6881502 2.3929633 -0.9848331
-C 1.9242828 0.6892297 0.5335799
-H 2.6316461 1.1198954 1.2285137
-C -0.8203745 0.1324437 1.3807086
-C -0.8420247 -1.1025050 0.6866729
-C -1.8624785 0.6186430 -0.5382101
-H -0.7126860 0.2956565 2.5096748
-H -0.6201200 -2.0564282 0.9788686
-H -2.3503056 1.1541379 -1.2127114
-C -1.3575399 1.1787522 0.5690993
-H -1.1199029 2.1943219 0.6638374
-C -1.8852832 -0.8739530 -0.4387780
-H -1.8981911 -1.3779171 -1.2670646
-H -2.8288143 -1.2168494 0.2007233
-22
--388.093629853     xinge                    runpoint      23     runisomer      110     310.525
-C 1.8979229 -0.8144610 0.4684683
-H 1.6421544 -1.4137491 1.3814509
-H 2.7415042 -1.3281872 0.0102381
-C 0.7567111 0.2684818 -1.4149922
-H 0.1753109 0.4652177 -2.5160763
-C 0.6794057 -1.0147020 -0.5990971
-H 0.4920816 -1.9833009 -1.1392578
-C 1.5206742 1.2134203 -0.6444769
-H 1.6752339 2.3320491 -0.9354403
-C 1.9262249 0.6859318 0.5329336
-H 2.6641573 1.1553260 1.2149158
-C -0.8269142 0.1246850 1.3874154
-C -0.8398393 -1.1022977 0.6862829
-C -1.8577833 0.6056126 -0.5375515
-H -0.6923884 0.2806055 2.5053336
-H -0.6336500 -2.0375107 0.9929753
-H -2.3097834 1.2052253 -1.2187130
-C -1.3571820 1.1931960 0.5692562
-H -1.1400841 2.1902362 0.7121480
-C -1.8850785 -0.8710697 -0.4376457
-H -1.9178921 -1.4139130 -1.3409779
-H -2.8660982 -1.2767465 0.2072795
-22
--388.070200660     xinge                    runpoint      22     runisomer      110     255.128
-C 1.8921285 -0.8134821 0.4727432
-H 1.6479997 -1.4013131 1.4164197
-H 2.7627493 -1.3309999 -0.0041057
-C 0.7561258 0.2624994 -1.4286939
-H 0.1851009 0.5048503 -2.4701914
-C 0.6714542 -1.0178553 -0.6025762
-H 0.5354285 -1.9309739 -1.0776919
-C 1.5256464 1.2273547 -0.6522402
-H 1.6588538 2.2506840 -0.8814807
-C 1.9299846 0.6820524 0.5331916
-H 2.6889852 1.1911398 1.1984161
-C -0.8333629 0.1176435 1.3958435
-C -0.8379551 -1.0989017 0.6832141
-C -1.8528525 0.5921981 -0.5360191
-H -0.6674248 0.2613862 2.4860589
-H -0.6438011 -2.0484409 1.0235051
-H -2.2833818 1.2684433 -1.2503342
-C -1.3562542 1.2046332 0.5700241
-H -1.1608550 2.2073453 0.7652784
-C -1.8868470 -0.8685267 -0.4335458
-H -1.9326620 -1.4577621 -1.4256540
-H -2.8880574 -1.3250565 0.1966512
-22
--388.049926369     xinge                    runpoint      21     runisomer      110     206.96
-C 1.8844924 -0.8140537 0.4763524
-H 1.6583250 -1.3797416 1.4430933
-H 2.7829943 -1.3265661 -0.0150672
-C 0.7544313 0.2556089 -1.4423670
-H 0.2104700 0.5368360 -2.3982417
-C 0.6654024 -1.0174230 -0.6055221
-H 0.5768587 -1.8953723 -1.0243376
-C 1.5294469 1.2398612 -0.6601914
-H 1.6430772 2.1791785 -0.8321982
-C 1.9356891 0.6782102 0.5340109
-H 2.7024253 1.2229991 1.1770138
-C -0.8397867 0.1116422 1.4052693
-C -0.8361876 -1.0933203 0.6778030
-C -1.8484926 0.5805302 -0.5348197
-H -0.6380482 0.2390523 2.4580957
-H -0.6528120 -2.0794268 1.0663471
-H -2.2613676 1.3269807 -1.2914222
-C -1.3547073 1.2126777 0.5716257
-H -1.1831116 2.2411337 0.8208566
-C -1.8908300 -0.8680749 -0.4286752
-H -1.9411410 -1.4937022 -1.4953424
-H -2.8921170 -1.3587951 0.1687473
-22
--388.057961730     xinge                    runpoint      20     runisomer      110     222.115
-C 1.8755998 -0.8161388 0.4791902
-H 1.6727739 -1.3499769 1.4591298
-H 2.7966455 -1.3133124 -0.0194714
-C 0.7523975 0.2481959 -1.4546375
-H 0.2437120 0.5612480 -2.3144542
-C 0.6616442 -1.0110882 -0.6066396
-H 0.6120496 -1.9054847 -0.9935357
-C 1.5315506 1.2461843 -0.6670350
-H 1.6336074 2.1665064 -0.7984053
-C 1.9432357 0.6749164 0.5348325
-H 2.7032596 1.2480345 1.1510345
-C -0.8462986 0.1068668 1.4146714
-C -0.8342259 -1.0872483 0.6707344
-C -1.8451723 0.5723418 -0.5348593
-H -0.6035828 0.2152359 2.4313032
-H -0.6639858 -2.1126311 1.1135017
-H -2.2377634 1.3673729 -1.3294021
-C -1.3524578 1.2178039 0.5744084
-H -1.2086989 2.2791638 0.8745347
-C -1.8970591 -0.8706161 -0.4241783
-H -1.9424540 -1.5145407 -1.5383252
-H -2.8779967 -1.3762072 0.1249769
-22
--388.067341311     xinge                    runpoint      19     runisomer      110     247.07
-C 1.8659727 -0.8193700 0.4811026
-H 1.6900385 -1.3146618 1.4648835
-H 2.8005434 -1.2913979 -0.0157819
-C 0.7513280 0.2402051 -1.4633077
-H 0.2699597 0.5831915 -2.2442467
-C 0.6601274 -0.9990437 -0.6058437
-H 0.6410477 -1.9622390 -0.9853013
-C 1.5318591 1.2442100 -0.6722094
-H 1.6318343 2.2321537 -0.7825786
-C 1.9523394 0.6724826 0.5350448
-H 2.6927326 1.2651630 1.1227295
-C -0.8530515 0.1033907 1.4229843
-C -0.8318709 -1.0820462 0.6626887
-C -1.8430171 0.5686404 -0.5365294
-H -0.5625799 0.1916620 2.4160299
-H -0.6792011 -2.1337346 1.1572893
-H -2.2104361 1.3824031 -1.3573121
-C -1.3495299 1.2206706 0.5787124
-H -1.2386195 2.3089361 0.9214256
-C -1.9053161 -0.8764327 -0.4207011
-H -1.9361697 -1.5177631 -1.5505103
-H -2.8479973 -1.3770026 0.0683626
-22
--388.071056071     xinge                    runpoint      18     runisomer      110     255.997
-C 1.8560423 -0.8231228 0.4818733
-H 1.7080462 -1.2777932 1.4634598
-H 2.7939832 -1.2624925 -0.0040827
-C 0.7527166 0.2311311 -1.4660286
-H 0.2711136 0.6125838 -2.2164349
-C 0.6606328 -0.9841756 -0.6040308
-H 0.6649578 -2.0364090 -0.9878109
-C 1.5308907 1.2371809 -0.6759573
-H 1.6326450 2.3346902 -0.7785578
-C 1.9625441 0.6709856 0.5340609
-H 2.6744496 1.2753022 1.0959211
-C -0.8601195 0.1012264 1.4295946
-C -0.8290960 -1.0784669 0.6541992
-C -1.8419653 0.5697806 -0.5398381
-H -0.5142616 0.1694631 2.4171958
-H -0.6986281 -2.1349902 1.1921826
-H -2.1794179 1.3697017 -1.3721500
-C -1.3460847 1.2217469 0.5847428
-H -1.2725625 2.3221755 0.9576615
-C -1.9149688 -0.8852480 -0.4187902
-H -1.9220891 -1.5032018 -1.5316372
-H -2.8088123 -1.3634132 0.0044220
-22
--388.065164675     xinge                    runpoint      17     runisomer      110     242.107
-C 1.8460925 -0.8266275 0.4812404
-H 1.7243326 -1.2440216 1.4602248
-H 2.7788304 -1.2295339 0.0139699
-C 0.7568297 0.2210931 -1.4626299
-H 0.2430935 0.6517848 -2.2357894
-C 0.6629897 -0.9693553 -0.6018593
-H 0.6837031 -2.1001163 -0.9913934
-C 1.5291645 1.2286946 -0.6784615
-H 1.6315765 2.4301745 -0.7814634
-C 1.9732463 0.6703047 0.5313102
-H 2.6539563 1.2813646 1.0755915
-C -0.8673341 0.1003422 1.4346565
-C -0.8260273 -1.0767718 0.6456432
-C -1.8418438 0.5755613 -0.5444961
-H -0.4605198 0.1490592 2.4306256
-H -0.7212784 -2.1140553 1.2148954
-H -2.1460416 1.3307305 -1.3739503
-C -1.3423867 1.2212535 0.5925195
-H -1.3092613 2.3153779 0.9810419
-C -1.9246851 -0.8961194 -0.4190681
-H -1.9001006 -1.4724148 -1.4843742
-H -2.7746978 -1.3419838 -0.0576573
-22
--388.055997298     xinge                    runpoint      16     runisomer      110     217.866
-C 1.8362002 -0.8291048 0.4790445
-H 1.7365951 -1.2175020 1.4610321
-H 2.7596639 -1.1965142 0.0352201
-C 0.7623589 0.2114165 -1.4554260
-H 0.2004044 0.6889877 -2.2789977
-C 0.6670158 -0.9564553 -0.5994862
-H 0.6968408 -2.1380309 -0.9915679
-C 1.5269992 1.2206450 -0.6797462
-H 1.6267821 2.4960902 -0.7889774
-C 1.9837951 0.6702081 0.5262928
-H 2.6373507 1.2873899 1.0668542
-C -0.8742785 0.1006302 1.4388056
-C -0.8229189 -1.0768389 0.6372658
-C -1.8423707 0.5852231 -0.5498732
-H -0.4060084 0.1307369 2.4463995
-H -0.7454505 -2.0728876 1.2242517
-H -2.1129176 1.2712187 -1.3664958
-C -1.3387584 1.2191907 0.6018690
-H -1.3469681 2.2894075 0.9912051
-C -1.9323752 -0.9074074 -0.4220445
-H -1.8700637 -1.4293934 -1.4157670
-H -2.7680607 -1.3237753 -0.1058151
-22
--388.047809362     xinge                    runpoint      15     runisomer      110     200.195
-C 1.8262169 -0.8299145 0.4754498
-H 1.7431887 -1.2006126 1.4692873
-H 2.7433116 -1.1680062 0.0554529
-C 0.7678870 0.2035193 -1.4468133
-H 0.1590768 0.7112882 -2.3221288
-C 0.6724742 -0.9466140 -0.5968050
-H 0.7041087 -2.1438004 -0.9869025
-C 1.5245764 1.2138893 -0.6798341
-H 1.6178492 2.5234588 -0.7999000
-C 1.9937092 0.6705200 0.5187437
-H 2.6287242 1.2963078 1.0729749
-C -0.8804559 0.1018806 1.4426477
-C -0.8201185 -1.0781625 0.6291621
-C -1.8431072 0.5974100 -0.5548344
-H -0.3562089 0.1150826 2.4549285
-H -0.7690007 -2.0177699 1.2215634
-H -2.0842999 1.2025354 -1.3595532
-C -1.3355366 1.2153412 0.6124139
-H -1.3839000 2.2495286 0.9897979
-C -1.9363537 -0.9172904 -0.4272170
-H -1.8314061 -1.3825807 -1.3412483
-H -2.8063509 -1.3172335 -0.1318296
-22
--388.059686368     xinge                    runpoint      14     runisomer      110     230.746
-C 1.8159329 -0.8286892 0.4710163
-H 1.7433337 -1.1933784 1.4838530
-H 2.7366883 -1.1481359 0.0706793
-C 0.7725418 0.1982665 -1.4382848
-H 0.1288843 0.7117789 -2.3514111
-C 0.6790798 -0.9405107 -0.5936494
-H 0.7054709 -2.1161702 -0.9774273
-C 1.5219986 1.2088798 -0.6788328
-H 1.6049760 2.5094422 -0.8134254
-C 2.0028672 0.6712971 0.5088000
-H 2.6279776 1.3076028 1.0934508
-C -0.8854309 0.1038022 1.4465008
-C -0.8179995 -1.0797842 0.6212052
-C -1.8434686 0.6102975 -0.5576861
-H -0.3156542 0.1029406 2.4502126
-H -0.7896201 -1.9600412 1.2115127
-H -2.0658079 1.1409216 -1.3698706
-C -1.3330321 1.2092388 0.6235724
-H -1.4187335 2.2056666 0.9806213
-C -1.9372177 -0.9244552 -0.4320896
-H -1.7820675 -1.3468393 -1.2889244
-H -2.8815089 -1.3190023 -0.1386668
-22
--388.086801429     xinge                    runpoint      13     runisomer      110     295.18
-C 1.8053957 -0.8253857 0.4664897
-H 1.7369864 -1.1940080 1.4997917
-H 2.7430367 -1.1392265 0.0789530
-C 0.7758686 0.1960356 -1.4306115
-H 0.1146412 0.6883657 -2.3605824
-C 0.6865259 -0.9384051 -0.5898818
-H 0.7010717 -2.0578197 -0.9641638
-C 1.5193124 1.2058954 -0.6769524
-H 1.5886872 2.4545371 -0.8289186
-C 2.0114819 0.6728049 0.4970102
-H 2.6312866 1.3173474 1.1239548
-C -0.8888940 0.1060465 1.4503922
-C -0.8168773 -1.0803520 0.6130164
-C -1.8430057 0.6223395 -0.5569685
-H -0.2871494 0.0952040 2.4302982
-H -0.8053062 -1.9155377 1.2024655
-H -2.0614704 1.0991018 -1.4123398
-C -1.3314669 1.2002747 0.6346294
-H -1.4510609 2.1711488 0.9690578
-C -1.9372127 -0.9281353 -0.4335082
-H -1.7185520 -1.3374471 -1.2884370
-H -2.9679338 -1.3199531 -0.1359113
-22
--388.092638582     xinge                    runpoint      12     runisomer      110     307.81
-C 1.7951238 -0.8202488 0.4625040
-H 1.7245987 -1.1999571 1.5110626
-H 2.7595567 -1.1411171 0.0812248
-C 0.7776500 0.1968358 -1.4240740
-H 0.1181804 0.6418234 -2.3477710
-C 0.6945052 -0.9399275 -0.5853789
-H 0.6912085 -1.9770756 -0.9496461
-C 1.5164984 1.2049564 -0.6744821
-H 1.5698493 2.3632832 -0.8460224
-C 2.0198959 0.6753113 0.4841651
-H 2.6336678 1.3205963 1.1582748
-C -0.8906861 0.1082430 1.4541245
-C -0.8169308 -1.0786353 0.6042217
-C -1.8418011 0.6331407 -0.5529848
-H -0.2714114 0.0926198 2.3969402
-H -0.8148807 -1.8988538 1.2031821
-H -2.0695933 1.0761851 -1.4824708
-C -1.3309714 1.1881359 0.6449671
-H -1.4811751 2.1573289 0.9599288
-C -1.9378984 -0.9287757 -0.4312327
-H -1.6431022 -1.3531693 -1.3365114
-H -3.0433280 -1.3141928 -0.1318306
-22
--388.065088651     xinge                    runpoint      11     runisomer      110     242.488
-C 1.7859604 -0.8136883 0.4594469
-H 1.7069474 -1.2087386 1.5128929
-H 2.7791206 -1.1517861 0.0803190
-C 0.7778537 0.2003384 -1.4185179
-H 0.1388671 0.5751469 -2.3147113
-C 0.7027412 -0.9436547 -0.5798777
-H 0.6761800 -1.8924073 -0.9395489
-C 1.5134626 1.2054130 -0.6717129
-H 1.5498617 2.2488649 -0.8653799
-C 2.0283988 0.6789035 0.4710961
-H 2.6311882 1.3136974 1.1904762
-C -0.8908408 0.1100133 1.4573097
-C -0.8181916 -1.0744036 0.5950114
-C -1.8403492 0.6429918 -0.5476250
-H -0.2666277 0.0956406 2.3554780
-H -0.8180205 -1.9132947 1.2155659
-H -2.0843703 1.0632268 -1.5586536
-C -1.3316821 1.1734165 0.6543080
-H -1.5087486 2.1659864 0.9548396
-C -1.9393498 -0.9276834 -0.4277062
-H -1.5674519 -1.3792261 -1.4015783
-H -3.0944994 -1.2997789 -0.1312373
-22
--388.044971718     xinge                    runpoint      10     runisomer      110     195.262
-C 1.7787398 -0.8061612 0.4574796
-H 1.6850041 -1.2183382 1.5029393
-H 2.7940850 -1.1685126 0.0792521
-C 0.7767289 0.2058406 -1.4132508
-H 0.1724553 0.4939419 -2.2683274
-C 0.7110487 -0.9468775 -0.5727836
-H 0.6556430 -1.8350534 -0.9443925
-C 1.5100351 1.2051448 -0.6687121
-H 1.5308194 2.1422797 -0.8909299
-C 2.0371535 0.6834539 0.4585404
-H 2.6218456 1.2952646 1.2161812
-C -0.8896364 0.1109905 1.4593612
-C -0.8205764 -1.0686146 0.5862626
-C -1.8391398 0.6520188 -0.5428156
-H -0.2680480 0.1043323 2.3147571
-H -0.8149085 -1.9487019 1.2323818
-H -2.1004459 1.0534884 -1.6201055
-C -1.3338406 1.1576524 0.6626869
-H -1.5318702 2.1882176 0.9521897
-C -1.9411183 -0.9257586 -0.4250529
-H -1.5036272 -1.4036501 -1.4579656
-H -3.1150494 -1.2769513 -0.1363770
-22
--388.060131523     xinge                    runpoint      9     runisomer      110     228.621
-C 1.7740790 -0.7981041 0.4565765
-H 1.6598124 -1.2274070 1.4816355
-H 2.7988564 -1.1886953 0.0802433
-C 0.7749989 0.2122747 -1.4068219
-H 0.2087273 0.4067126 -2.2241612
-C 0.7193423 -0.9471079 -0.5635454
-H 0.6283415 -1.8320398 -0.9743998
-C 1.5060286 1.2004644 -0.6650549
-H 1.5149145 2.0934809 -0.9327667
-C 2.0461955 0.6886557 0.4470854
-H 2.6056561 1.2662594 1.2331226
-C -0.8875551 0.1108413 1.4595842
-C -0.8239120 -1.0626240 0.5789981
-C -1.8384888 0.6600703 -0.5398198
-H -0.2686188 0.1184265 2.2857245
-H -0.8061247 -1.9904098 1.2436350
-H -2.1144664 1.0443050 -1.6543389
-C -1.3377431 1.1426652 0.6702035
-H -1.5478659 2.2113838 0.9496255
-C -1.9428116 -0.9233317 -0.4243690
-H -1.4590417 -1.4204822 -1.4932088
-H -3.1030352 -1.2470807 -0.1479377
-22
--388.078121933     xinge                    runpoint      8     runisomer      110     273.342
-C 1.7723404 -0.7898917 0.4565690
-H 1.6323256 -1.2354069 1.4521842
-H 2.7906244 -1.2102171 0.0844691
-C 0.7738055 0.2184319 -1.3971292
-H 0.2320115 0.3224351 -2.2063437
-C 0.7273373 -0.9448863 -0.5528131
-H 0.5953002 -1.8742278 -1.0253046
-C 1.5013756 1.1901482 -0.6606348
-H 1.5030255 2.1243856 -0.9976743
-C 2.0554698 0.6940423 0.4371879
-H 2.5845304 1.2298161 1.2414845
-C -0.8850370 0.1092762 1.4575126
-C -0.8279714 -1.0575333 0.5739287
-C -1.8385433 0.6668906 -0.5392721
-H -0.2621557 0.1375158 2.2770346
-H -0.7926093 -2.0266815 1.2420919
-H -2.1247261 1.0354858 -1.6559340
-C -1.3436375 1.1299664 0.6768486
-H -1.5546208 2.2253943 0.9457553
-C -1.9440530 -0.9204097 -0.4261371
-H -1.4374290 -1.4272592 -1.5026084
-H -3.0604139 -1.2124170 -0.1654566
-22
--388.079088662     xinge                    runpoint      7     runisomer      110     276.64
-C 1.7736553 -0.7818235 0.4571894
-H 1.6032756 -1.2426283 1.4201333
-H 2.7692951 -1.2316318 0.0921243
-C 0.7736848 0.2234644 -1.3829406
-H 0.2330507 0.2448489 -2.2308298
-C 0.7344047 -0.9426633 -0.5421697
-H 0.5615927 -1.9300715 -1.0811659
-C 1.4960944 1.1782186 -0.6569504
-H 1.4952864 2.1961215 -1.0733150
-C 2.0648585 0.6989973 0.4291642
-H 2.5620770 1.1909577 1.2442103
-C -0.8821118 0.1061009 1.4533483
-C -0.8325027 -1.0540527 0.5713897
-C -1.8393079 0.6722370 -0.5412944
-H -0.2478666 0.1609915 2.2894141
-H -0.7755095 -2.0503622 1.2243086
-H -2.1307921 1.0282183 -1.6246763
-C -1.3516785 1.1205356 0.6824775
-H -1.5511531 2.2247087 0.9403928
-C -1.9442065 -0.9168159 -0.4305916
-H -1.4401957 -1.4231603 -1.4852781
-H -2.9945939 -1.1763862 -0.1870826
-22
--388.066374445     xinge                    runpoint      6     runisomer      110     246.047
-C 1.7779124 -0.7741269 0.4581442
-H 1.5731556 -1.2498459 1.3921381
-H 2.7374052 -1.2523503 0.1025032
-C 0.7735406 0.2268559 -1.3656278
-H 0.2211287 0.1736637 -2.2854735
-C 0.7399100 -0.9422183 -0.5329058
-H 0.5327413 -1.9759373 -1.1285395
-C 1.4902863 1.1688927 -0.6556812
-H 1.4917706 2.2670516 -1.1428838
-C 2.0741677 0.7028933 0.4230604
-H 2.5430191 1.1558173 1.2467756
-C -0.8783599 0.1012982 1.4479572
-C -0.8372655 -1.0525684 0.5714185
-C -1.8406398 0.6758757 -0.5454706
-H -0.2310294 0.1876102 2.3151258
-H -0.7560226 -2.0581988 1.1898475
-H -2.1336398 1.0249618 -1.5656506
-C -1.3619003 1.1147819 0.6868640
-H -1.5376480 2.2082785 0.9342891
-C -1.9420391 -0.9121792 -0.4379019
-H -1.4668643 -1.4084498 -1.4429636
-H -2.9219080 -1.1442116 -0.2087746
-22
--388.055996559     xinge                    runpoint      5     runisomer      110     219.826
-C 1.7847114 -0.7669814 0.4592601
-H 1.5424715 -1.2574827 1.3737578
-H 2.7000708 -1.2729183 0.1140636
-C 0.7716743 0.2279609 -1.3478262
-H 0.2122786 0.1108453 -2.3449429
-C 0.7434274 -0.9442792 -0.5257393
-H 0.5124985 -2.0004452 -1.1600252
-C 1.4842141 1.1644449 -0.6576062
-H 1.4921759 2.3164448 -1.1965269
-C 2.0831600 0.7052759 0.4186536
-H 2.5317643 1.1300383 1.2552793
-C -0.8732760 0.0950790 1.4423788
-C -0.8420528 -1.0531641 0.5738246
-C -1.8421880 0.6775004 -0.5506700
-H -0.2188705 0.2153303 2.3433313
-H -0.7352388 -2.0504226 1.1406726
-H -2.1364876 1.0302319 -1.4914622
-C -1.3741873 1.1124959 0.6897626
-H -1.5153663 2.1795017 0.9289279
-C -1.9356415 -0.9058678 -0.4481199
-H -1.5143344 -1.3851130 -1.3812949
-H -2.8691465 -1.1228725 -0.2237720
-22
--388.058830541     xinge                    runpoint      4     runisomer      110     229.873
-C 1.7933420 -0.7605617 0.4606216
-H 1.5122765 -1.2646338 1.3673105
-H 2.6644749 -1.2951786 0.1246344
-C 0.7669178 0.2261240 -1.3316097
-H 0.2166054 0.0599143 -2.3906448
-C 0.7447710 -0.9489501 -0.5210010
-H 0.5029242 -1.9995201 -1.1722251
-C 1.4782668 1.1658216 -0.6627588
-H 1.4959033 2.3363654 -1.2298781
-C 2.0916742 0.7060240 0.4156922
-H 2.5304041 1.1167730 1.2727736
-C -0.8665958 0.0878614 1.4373885
-C -0.8467131 -1.0555729 0.5782006
-C -1.8433204 0.6765989 -0.5549327
-H -0.2167913 0.2417015 2.3650387
-H -0.7139115 -2.0312548 1.0810960
-H -2.1458836 1.0517476 -1.4239736
-C -1.3882576 1.1128134 0.6909668
-H -1.4864562 2.1465156 0.9264673
-C -1.9237013 -0.8970534 -0.4606023
-H -1.5749807 -1.3591086 -1.3140154
-H -2.8606218 -1.1178109 -0.2253167
-22
--388.087139619     xinge                    runpoint      3     runisomer      110     300.617
-C 1.8028930 -0.7550804 0.4625488
-H 1.4845576 -1.2688760 1.3714445
-H 2.6380958 -1.3217099 0.1320423
-C 0.7587754 0.2209508 -1.3181608
-H 0.2377264 0.0236525 -2.4132611
-C 0.7439921 -0.9560024 -0.5187734
-H 0.5048035 -1.9731393 -1.1640967
-C 1.4728622 1.1731930 -0.6707750
-H 1.5022504 2.3245533 -1.2413309
-C 2.0997013 0.7053898 0.4141125
-H 2.5377482 1.1157542 1.2967188
-C -0.8583822 0.0801821 1.4333669
-C -0.8511883 -1.0590811 0.5839120
-C -1.8433035 0.6725968 -0.5562527
-H -0.2271925 0.2643703 2.3749116
-H -0.6920464 -2.0099711 1.0178446
-H -2.1699390 1.0985098 -1.3859781
-C -1.4036862 1.1143257 0.6903635
-H -1.4534223 2.1213253 0.9295025
-C -1.9077621 -0.8848310 -0.4729555
-H -1.6350478 -1.3442382 -1.2690357
-H -2.8930708 -1.1273388 -0.2129592
-22
--388.119047585 xinge    runpoint 2  runisomer  110
-C 1.81253 -0.750827 0.465381
-H 1.46199 -1.26718 1.38262
-H 2.62568 -1.35409 0.135217
-C 0.747272 0.212426 -1.30797
-H 0.275317 0.00353817 -2.40959
-C 0.741387 -0.964928 -0.51889
-H 0.5177 -1.92487 -1.13678
-C 1.46835 1.18611 -0.681094
-H 1.51052 2.28205 -1.23098
-C 2.10731 0.703886 0.413981
-H 2.55043 1.12426 1.3204
-C -0.84897 0.0725896 1.43034
-C -0.855552 -1.06258 0.590167
-C -1.84201 0.665675 -0.554475
-H -0.24968 0.28145 2.37138
-H -0.668541 -2.00032 0.958994
-H -2.21044 1.17113 -1.37967
-C -1.41997 1.11559 0.688045
-H -1.41823 2.11497 0.940053
-C -1.89122 -0.868382 -0.481758
-H -1.68116 -1.35917 -1.27987
-H -2.94117 -1.14403 -0.192358
-22
--388.171242 xinge    runpoint 1  runisomer  110
-C 1.8217448 -0.7482174 0.4692608
-H 1.4472467 -1.2571089 1.3970209
-H 2.6270416 -1.3910026 0.1350076
-C 0.7328633 0.2009378 -1.3010050
-H 0.3265036 -0.0002870 -2.3809219
-C 0.7375188 -0.9747702 -0.5208086
-H 0.5394332 -1.8640286 -1.0950980
-C 1.4649304 1.2034034 -0.6929681
-H 1.5201412 2.2144813 -1.2013170
-C 2.1145166 0.7021158 0.4152529
-H 2.5648641 1.1388034 1.3365923
-C -0.8389014 0.0655496 1.4280564
-C -0.8599346 -1.0651041 0.5963255
-C -1.8402042 0.6572609 -0.5514252
-H -0.2813768 0.2918757 2.3565976
-H -0.6419791 -2.0142857 0.9105574
-H -2.2594990 1.2566084 -1.3853613
-C -1.4365975 1.1158751 0.6844318
-H -1.3821231 2.1297291 0.9577780
-C -1.8760803 -0.8485170 -0.4864670
-H -1.7142294 -1.4041618 -1.3454495
-H -2.9824163 -1.1606864 -0.1693791
-22
--388.171242 xinge    runpoint 1  runisomer  110
-C 1.8217448 -0.7482174 0.4692608
-H 1.4472467 -1.2571089 1.3970209
-H 2.6270416 -1.3910026 0.1350076
-C 0.7328633 0.2009378 -1.3010050
-H 0.3265036 -0.0002870 -2.3809219
-C 0.7375188 -0.9747702 -0.5208086
-H 0.5394332 -1.8640286 -1.0950980
-C 1.4649304 1.2034034 -0.6929681
-H 1.5201412 2.2144813 -1.2013170
-C 2.1145166 0.7021158 0.4152529
-H 2.5648641 1.1388034 1.3365923
-C -0.8389014 0.0655496 1.4280564
-C -0.8599346 -1.0651041 0.5963255
-C -1.8402042 0.6572609 -0.5514252
-H -0.2813768 0.2918757 2.3565976
-H -0.6419791 -2.0142857 0.9105574
-H -2.2594990 1.2566084 -1.3853613
-C -1.4365975 1.1158751 0.6844318
-H -1.3821231 2.1297291 0.9577780
-C -1.8760803 -0.8485170 -0.4864670
-H -1.7142294 -1.4041618 -1.3454495
-H -2.9824163 -1.1606864 -0.1693791
-22
--388.119047585 xinge    runpoint 2  runisomer  110
-C 1.83039 -0.747721 0.474084
-H 1.44232 -1.23753 1.4118
-H 2.63789 -1.4282 0.133821
-C 0.716383 0.187263 -1.29668
-H 0.38601 0.0107054 -2.3339
-C 0.733231 -0.983745 -0.523358
-H 0.565121 -1.81025 -1.05066
-C 1.46265 1.22277 -0.705237
-H 1.53105 2.1375 -1.16007
-C 2.12122 0.700655 0.417637
-H 2.57846 1.1563 1.34019
-C -0.828881 0.0593888 1.42597
-C -0.864297 -1.06668 0.602191
-C -1.83884 0.649218 -0.548984
-H -0.317175 0.295765 2.33671
-H -0.613024 -2.05213 0.873275
-H -2.30719 1.33817 -1.38381
-C -1.45298 1.11546 0.680265
-H -1.34669 2.15693 0.97931
-C -1.86295 -0.827826 -0.4896
-H -1.7421 -1.45781 -1.4307
-H -3.00432 -1.17253 -0.147908
-22
--388.109617065     xinge                    runpoint      3     runisomer      110     351.371
-C 1.8385027 -0.7496798 0.4795832
-H 1.4481489 -1.2088133 1.4255757
-H 2.6526365 -1.4604021 0.1344252
-C 0.6989800 0.1725177 -1.2937061
-H 0.4459490 0.0329428 -2.2836711
-C 0.7295234 -0.9892062 -0.5247254
-H 0.5877266 -1.7941569 -1.0222885
-C 1.4613095 1.2401989 -0.7159538
-H 1.5447922 2.0854700 -1.1245411
-C 2.1272280 0.6999791 0.4206054
-H 2.5900119 1.1745767 1.3291062
-C -0.8197149 0.0542830 1.4232908
-C -0.8683346 -1.0683610 0.6078430
-C -1.8385973 0.6431305 -0.5482490
-H -0.3504658 0.2945509 2.3213710
-H -0.5854687 -2.1016591 0.8442807
-H -2.3467358 1.4033982 -1.3654553
-C -1.4684640 1.1150377 0.6763939
-H -1.3145497 2.1837091 0.9998877
-C -1.8522511 -0.8086416 -0.4932675
-H -1.7679826 -1.5013998 -1.5069310
-H -3.0013971 -1.1768873 -0.1303993
-22
--388.064557520     xinge                    runpoint      4     runisomer      110     245.192
-C 1.8461998 -0.7541459 0.4854328
-H 1.4643866 -1.1727155 1.4385850
-H 2.6665706 -1.4831866 0.1389700
-C 0.6819084 0.1579988 -1.2900669
-H 0.4971056 0.0611394 -2.2552258
-C 0.7270448 -0.9895419 -0.5236719
-H 0.6033675 -1.8355742 -1.0219052
-C 1.4604839 1.2508940 -0.7228193
-H 1.5650318 2.1024533 -1.1165947
-C 2.1322915 0.7003964 0.4234854
-H 2.5996858 1.1925773 1.3041821
-C -0.8121323 0.0503071 1.4192469
-C -0.8716635 -1.0714256 0.6133035
-C -1.8398449 0.6401683 -0.5496755
-H -0.3752283 0.2902796 2.3206290
-H -0.5641664 -2.1478313 0.8209204
-H -2.3746254 1.4450832 -1.3280108
-C -1.4824124 1.1151719 0.6735504
-H -1.2887039 2.1997828 1.0153997
-C -1.8443380 -0.7924704 -0.4983896
-H -1.7916035 -1.5254759 -1.5602585
-H -2.9723812 -1.1724938 -0.1184047
-22
--388.048057815     xinge                    runpoint      5     runisomer      110     202.83
-C 1.8536340 -0.7608392 0.4913074
-H 1.4894467 -1.1321096 1.4526331
-H 2.6766919 -1.4939425 0.1486074
-C 0.6660275 0.1448396 -1.2841316
-H 0.5338262 0.0911332 -2.2704801
-C 0.7257702 -0.9865136 -0.5208516
-H 0.6149760 -1.9166088 -1.0390590
-C 1.4600539 1.2541657 -0.7254711
-H 1.5918334 2.1871551 -1.1359206
-C 2.1361712 0.7019801 0.4255636
-H 2.6088845 1.2105509 1.2688607
-C -0.8065279 0.0475620 1.4135536
-C -0.8740127 -1.0767187 0.6184286
-C -1.8427234 0.6411106 -0.5532850
-H -0.3890508 0.2839303 2.3389160
-H -0.5528577 -2.1796772 0.8021304
-H -2.3895754 1.4599255 -1.2733268
-C -1.4942857 1.1160726 0.6722298
-H -1.2716360 2.1996727 1.0232983
-C -1.8393462 -0.7802209 -0.5052097
-H -1.8117647 -1.5263788 -1.5853794
-H -2.9191570 -1.1591985 -0.1126747
-22
--388.067537147     xinge                    runpoint      6     runisomer      110     246.354
-C 1.8609419 -0.7692159 0.4969006
-H 1.5208247 -1.0903777 1.4705167
-H 2.6819144 -1.4920749 0.1634653
-C 0.6515223 0.1338114 -1.2766468
-H 0.5570780 0.1217011 -2.3244002
-C 0.7255121 -0.9833054 -0.5174772
-H 0.6265516 -2.0042194 -1.0563232
-C 1.4604460 1.2533986 -0.7253013
-H 1.6189321 2.2934138 -1.1624910
-C 2.1386338 0.7045884 0.4261345
-H 2.6200461 1.2299391 1.2284378
-C -0.8028735 0.0462396 1.4067197
-C -0.8752823 -1.0845478 0.6229532
-C -1.8471634 0.6463019 -0.5587289
-H -0.3941904 0.2744388 2.3713648
-H -0.5534824 -2.1916344 0.7880285
-H -2.3922925 1.4481444 -1.2062281
-C -1.5036956 1.1176148 0.6726682
-H -1.2648850 2.1825053 1.0227349
-C -1.8370779 -0.7723405 -0.5137202
-H -1.8271851 -1.5033298 -1.5810338
-H -2.8473694 -1.1381485 -0.1127290
-22
--388.079918131     xinge                    runpoint      7     runisomer      110     278.369
-C 1.8681528 -0.7785701 0.5020073
-H 1.5558050 -1.0505898 1.4946926
-H 2.6832140 -1.4790481 0.1826819
-C 0.6383199 0.1255555 -1.2701262
-H 0.5699002 0.1517163 -2.3908883
-C 0.7262333 -0.9822481 -0.5141377
-H 0.6398071 -2.0757087 -1.0634139
-C 1.4620280 1.2512868 -0.7233261
-H 1.6405991 2.3853344 -1.1820223
-C 2.1394843 0.7079706 0.4245710
-H 2.6359938 1.2526870 1.1885540
-C -0.8009087 0.0465060 1.3997203
-C -0.8755253 -1.0947162 0.6265601
-C -1.8528093 0.6554508 -0.5652417
-H -0.3952677 0.2598350 2.4072697
-H -0.5661841 -2.1830491 0.7793612
-H -2.3864643 1.4148378 -1.1350950
-C -1.5104189 1.1193517 0.6748417
-H -1.2688004 2.1517756 1.0146101
-C -1.8368170 -0.7687389 -0.5238909
-H -1.8366836 -1.4575013 -1.5485738
-H -2.7684848 -1.1125601 -0.1157237
-22
--388.074598519     xinge                    runpoint      8     runisomer      110     265.195
-C 1.8750961 -0.7881060 0.5066519
-H 1.5922282 -1.0148496 1.5255278
-H 2.6837947 -1.4583930 0.2044285
-C 0.6264324 0.1206324 -1.2667005
-H 0.5740176 0.1789413 -2.4466509
-C 0.7279736 -0.9845909 -0.5109337
-H 0.6548996 -2.1199721 -1.0564945
-C 1.4648869 1.2490246 -0.7200039
-H 1.6539138 2.4461634 -1.1886511
-C 2.1386531 0.7119091 0.4205013
-H 2.6586505 1.2798360 1.1529867
-C -0.8003737 0.0483471 1.3934629
-C -0.8749270 -1.1065071 0.6289218
-C -1.8588154 0.6673291 -0.5715251
-H -0.3965010 0.2388864 2.4361227
-H -0.5893264 -2.1583231 0.7772990
-H -2.3811992 1.3731596 -1.0734300
-C -1.5144189 1.1205024 0.6784812
-H -1.2823096 2.1156675 1.0017410
-C -1.8371505 -0.7686141 -0.5357273
-H -1.8392314 -1.3928226 -1.4930934
-H -2.7018461 -1.0885679 -0.1148537
-22
--388.055724347     xinge                    runpoint      9     runisomer      110     217.301
-C 1.8813868 -0.7969880 0.5111597
-H 1.6287972 -0.9842413 1.5604026
-H 2.6888452 -1.4353030 0.2261204
-C 0.6159509 0.1193428 -1.2674051
-H 0.5701987 0.2011290 -2.4786719
-C 0.7307593 -0.9908065 -0.5078131
-H 0.6713293 -2.1327193 -1.0350038
-C 1.4688936 1.2470435 -0.7156162
-H 1.6577898 2.4695061 -1.1806433
-C 2.1363068 0.7163237 0.4139589
-H 2.6877542 1.3101437 1.1220816
-C -0.8011028 0.0515311 1.3885152
-C -0.8737960 -1.1186226 0.6296988
-C -1.8637251 0.6797228 -0.5758358
-H -0.4005523 0.2117097 2.4508847
-H -0.6194421 -2.1278646 0.7835324
-H -2.3925167 1.3452145 -1.0392567
-C -1.5158460 1.1199914 0.6831046
-H -1.3029520 2.0868121 0.9887677
-C -1.8363328 -0.7703861 -0.5488294
-H -1.8340710 -1.3188106 -1.4278175
-H -2.6701776 -1.0737359 -0.1002917
-22
--388.036699019     xinge                    runpoint      10     runisomer      110     170.786
-C 1.8865771 -0.8044292 0.5160270
-H 1.6647662 -0.9592724 1.5945743
-H 2.7040005 -1.4151425 0.2451156
-C 0.6070063 0.1216517 -1.2723752
-H 0.5589331 0.2166729 -2.4816873
-C 0.7345600 -1.0007887 -0.5047315
-H 0.6882821 -2.1137832 -1.0001305
-C 1.4737728 1.2454979 -0.7104677
-H 1.6520944 2.4536560 -1.1579881
-C 2.1328577 0.7212691 0.4053570
-H 2.7207200 1.3400664 1.0932837
-C -0.8030133 0.0556586 1.3850772
-C -0.8725206 -1.1292673 0.6285203
-C -1.8662412 0.6906836 -0.5769149
-H -0.4085038 0.1795797 2.4486238
-H -0.6518128 -2.1076258 0.8003619
-H -2.4342580 1.3483929 -1.0449600
-C -1.5149518 1.1167960 0.6881806
-H -1.3278992 2.0785285 0.9807819
-C -1.8336842 -0.7719529 -0.5610489
-H -1.8208782 -1.2548579 -1.3816735
-H -2.6826499 -1.0710826 -0.0676192
-22
--388.039512383     xinge                    runpoint      11     runisomer      110     179.562
-C 1.8904524 -0.8098677 0.5216737
-H 1.6994438 -0.9403043 1.6230530
-H 2.7322450 -1.4009535 0.2598440
-C 0.5997427 0.1272057 -1.2810988
-H 0.5406594 0.2247341 -2.4557530
-C 0.7392935 -1.0138675 -0.5016330
-H 0.7047456 -2.0672951 -0.9548270
-C 1.4791312 1.2444131 -0.7049342
-H 1.6373303 2.3999416 -1.1217668
-C 2.1288649 0.7267981 0.3953232
-H 2.7537936 1.3651979 1.0631902
-C -0.8060753 0.0602402 1.3830429
-C -0.8713955 -1.1367801 0.6250273
-C -1.8667172 0.7003481 -0.5752057
-H -0.4200361 0.1445462 2.4304210
-H -0.6826885 -2.1123269 0.8300348
-H -2.5004161 1.3749440 -1.0836760
-C -1.5119293 1.1106815 0.6934061
-H -1.3558835 2.0963560 0.9805141
-C -1.8303425 -0.7713932 -0.5682805
-H -1.7996613 -1.2257950 -1.3946560
-H -2.7260270 -1.0764696 -0.0250030
-22
--388.074133152     xinge                    runpoint      12     runisomer      110     265.913
-C 1.8932689 -0.8130970 0.5282579
-H 1.7319208 -0.9276889 1.6421726
-H 2.7713645 -1.3918823 0.2704749
-C 0.5943181 0.1354116 -1.2924839
-H 0.5157013 0.2253561 -2.4062912
-C 0.7448375 -1.0286064 -0.4982757
-H 0.7194901 -2.0049013 -0.9050949
-C 1.4844546 1.2435557 -0.6993998
-H 1.6147809 2.3143064 -1.0747321
-C 2.1249104 0.7328267 0.3845507
-H 2.7834737 1.3818902 1.0293210
-C -0.8102994 0.0647580 1.3820339
-C -0.8703960 -1.1407202 0.6190750
-C -1.8666498 0.7099945 -0.5721993
-H -0.4334671 0.1090732 2.4014385
-H -0.7118861 -2.1432753 0.8725069
-H -2.5712170 1.4037475 -1.1371640
-C -1.5068785 1.1026493 0.6988378
-H -1.3876309 2.1327694 0.9868535
-C -1.8279372 -0.7688266 -0.5689902
-H -1.7713563 -1.2345743 -1.4719720
-H -2.7800768 -1.0842169 0.0142886
-22
--388.110803742     xinge                    runpoint      13     runisomer      110     352.34
-C 1.8956822 -0.8141868 0.5356468
-H 1.7610578 -0.9217196 1.6503521
-H 2.8147718 -1.3842871 0.2784219
-C 0.5909140 0.1455172 -1.3047378
-H 0.4838792 0.2197026 -2.3465139
-C 0.7510474 -1.0424217 -0.4939905
-H 0.7310909 -1.9512580 -0.8620169
-C 1.4890797 1.2419408 -0.6940795
-H 1.5870490 2.2130200 -1.0232470
-C 2.1215157 0.7390679 0.3737191
-H 2.8074256 1.3881623 0.9908677
-C -0.8157337 0.0687157 1.3814197
-C -0.8692383 -1.1420514 0.6108842
-C -1.8672413 0.7203934 -0.5692029
-H -0.4458115 0.0755808 2.3707356
-H -0.7418837 -2.1863997 0.9237640
-H -2.6302113 1.4199729 -1.1900029
-C -1.4999764 1.0944261 0.7046959
-H -1.4239239 2.1728420 0.9967274
-C -1.8274099 -0.7662728 -0.5658335
-H -1.7396504 -1.2597927 -1.5732888
-H -2.8299417 -1.0906862 0.0403848
-22
--388.097735230     xinge                    runpoint      14     runisomer      110     320.685
-C 1.8984554 -0.8133012 0.5434877
-H 1.7855939 -0.9225502 1.6483163
-H 2.8547572 -1.3741974 0.2852607
-C 0.5897908 0.1567027 -1.3152716
-H 0.4436316 0.2100397 -2.2995786
-C 0.7577513 -1.0518909 -0.4877431
-H 0.7382845 -1.9414167 -0.8402724
-C 1.4921783 1.2370036 -0.6887341
-H 1.5584564 2.1322009 -0.9801871
-C 2.1191044 0.7450402 0.3634555
-H 2.8249033 1.3840014 0.9487504
-C -0.8224296 0.0716664 1.3804667
-C -0.8676425 -1.1421469 0.6009017
-C -1.8690658 0.7315997 -0.5670499
-H -0.4534343 0.0458842 2.3492605
-H -0.7746842 -2.2239312 0.9774085
-H -2.6682559 1.4173723 -1.2326558
-C -1.4915844 1.0876609 0.7111023
-H -1.4641859 2.2029606 1.0075135
-C -1.8291030 -0.7652082 -0.5614815
-H -1.7091044 -1.2839449 -1.6629475
-H -2.8670228 -1.0941073 0.0480157
-22
--388.052171349     xinge                    runpoint      15     runisomer      110     214.319
-C 1.9022296 -0.8105702 0.5512802
-H 1.8042767 -0.9301528 1.6390377
-H 2.8851630 -1.3589162 0.2920149
-C 0.5912810 0.1682401 -1.3214618
-H 0.3917568 0.1986395 -2.2903649
-C 0.7647060 -1.0554762 -0.4791726
-H 0.7407973 -1.9896874 -0.8456478
-C 1.4929581 1.2251870 -0.6829095
-H 1.5328998 2.1208140 -0.9617318
-C 2.1179914 0.7501110 0.3543476
-H 2.8369252 1.3713573 0.9054103
-C -0.8303117 0.0732223 1.3787312
-C -0.8654534 -1.1420159 0.5896019
-C -1.8722693 0.7432779 -0.5661767
-H -0.4538119 0.0209641 2.3448581
-H -0.8105767 -2.2431900 1.0272523
-H -2.6812926 1.3948476 -1.2598211
-C -1.4822334 1.0835611 0.7179713
-H -1.5066240 2.2145963 1.0178892
-C -1.8330970 -0.7661493 -0.5573330
-H -1.6830535 -1.2990946 -1.7235216
-H -2.8869003 -1.0938085 0.0351209
-22
--388.044336609     xinge                    runpoint      16     runisomer      110     192.871
-C 1.9074275 -0.8060717 0.5584483
-H 1.8160066 -0.9443290 1.6272752
-H 2.9024417 -1.3374305 0.2989640
-C 0.5954294 0.1795835 -1.3226874
-H 0.3273152 0.1864295 -2.3218591
-C 0.7715632 -1.0552761 -0.4692314
-H 0.7398472 -2.0693831 -0.8676486
-C 1.4910217 1.2068530 -0.6775287
-H 1.5097766 2.1828091 -0.9684903
-C 2.1184136 0.7535338 0.3470006
-H 2.8462981 1.3538964 0.8644383
-C -0.8390453 0.0730372 1.3764467
-C -0.8626204 -1.1421692 0.5773996
-C -1.8767236 0.7549066 -0.5666897
-H -0.4474426 0.0014231 2.3573043
-H -0.8485688 -2.2378713 1.0685329
-H -2.6685635 1.3542808 -1.2691189
-C -1.4725429 1.0828542 0.7250141
-H -1.5488873 2.2043902 1.0277250
-C -1.8393211 -0.7690864 -0.5540550
-H -1.6635665 -1.3024885 -1.7483887
-H -2.8879448 -1.0898136 0.0017348
-22
--388.071562252     xinge                    runpoint      17     runisomer      110     255.687
-C 1.9142097 -0.7998609 0.5644520
-H 1.8200085 -0.9646878 1.6182950
-H 2.9058498 -1.3102949 0.3057007
-C 0.6015950 0.1902262 -1.3207133
-H 0.2562186 0.1740372 -2.3708188
-C 0.7779386 -1.0541053 -0.4590632
-H 0.7373865 -2.1466156 -0.8929039
-C 1.4861493 1.1867256 -0.6747476
-H 1.4874819 2.2711425 -0.9855641
-C 2.1205047 0.7545766 0.3419953
-H 2.8571593 1.3362895 0.8298689
-C -0.8480778 0.0708088 1.3744225
-C -0.8591656 -1.1427291 0.5646379
-C -1.8820492 0.7658296 -0.5683513
-H -0.4377334 -0.0120300 2.3789690
-H -0.8869956 -2.2067534 1.0981241
-H -2.6325197 1.3001548 -1.2611724
-C -1.4631347 1.0857903 0.7317916
-H -1.5886490 2.1736511 1.0379118
-C -1.8475093 -0.7737612 -0.5520551
-H -1.6519111 -1.2935935 -1.7358947
-H -2.8712002 -1.0828453 -0.0502851
-22
--388.085468613     xinge                    runpoint      18     runisomer      110     293.334
-C 1.9224451 -0.7919912 0.5689662
-H 1.8160543 -0.9904878 1.6157272
-H 2.8975256 -1.2795010 0.3112090
-C 0.6087544 0.1995816 -1.3176599
-H 0.1877720 0.1628962 -2.4116967
-C 0.7834912 -1.0536473 -0.4493619
-H 0.7351973 -2.2012248 -0.9131837
-C 1.4782200 1.1686643 -0.6760451
-H 1.4662694 2.3477204 -1.0017142
-C 2.1242348 0.7527695 0.3396950
-H 2.8735377 1.3228335 0.8049949
-C -0.8568499 0.0663657 1.3735319
-C -0.8551562 -1.1435057 0.5515680
-C -1.8874719 0.7751800 -0.5704522
-H -0.4289947 -0.0187527 2.4001429
-H -0.9239516 -2.1528967 1.1146847
-H -2.5805690 1.2405355 -1.2414372
-C -1.4545302 1.0920677 0.7377810
-H -1.6241901 2.1284910 1.0504182
-C -1.8570611 -0.7797441 -0.5516950
-H -1.6487055 -1.2730297 -1.6873090
-H -2.8416646 -1.0747045 -0.1167377
-22
--388.083103237     xinge                    runpoint      19     runisomer      110     288.116
-C 1.9316804 -0.7825364 0.5720463
-H 1.8047148 -1.0203375 1.6196339
-H 2.8825729 -1.2484379 0.3139204
-C 0.6159261 0.2070333 -1.3149163
-H 0.1297863 0.1546863 -2.4291553
-C 0.7879431 -1.0546293 -0.4404668
-H 0.7346259 -2.2243854 -0.9245161
-C 1.4674567 1.1546176 -0.6817734
-H 1.4469051 2.3948262 -1.0121829
-C 2.1294496 0.7480993 0.3401474
-H 2.8971620 1.3157332 0.7910079
-C -0.8649640 0.0597688 1.3743232
-C -0.8506829 -1.1439866 0.5383001
-C -1.8916021 0.7817774 -0.5715813
-H -0.4246830 -0.0185938 2.4133344
-H -0.9576916 -2.0838570 1.1192604
-H -2.5279568 1.1884337 -1.2235330
-C -1.4470465 1.1007444 0.7424267
-H -1.6551216 2.0801854 1.0685034
-C -1.8668495 -0.7863691 -0.5532904
-H -1.6535999 -1.2427788 -1.6076889
-H -2.8107264 -1.0689461 -0.1902333
-22
--388.070761611     xinge                    runpoint      20     runisomer      110     256.874
-C 1.9411648 -0.7716220 0.5741251
-H 1.7875326 -1.0520320 1.6264674
-H 2.8685619 -1.2216176 0.3118883
-C 0.6223107 0.2119804 -1.3132165
-H 0.0872398 0.1507484 -2.4167624
-C 0.7910919 -1.0572532 -0.4325326
-H 0.7366377 -2.2134655 -0.9252714
-C 1.4544881 1.1454349 -0.6914207
-H 1.4299475 2.4058437 -1.0155869
-C 2.1359500 0.7410419 0.3430960
-H 2.9261108 1.3142425 0.7864987
-C -0.8722393 0.0513514 1.3768965
-C -0.8458318 -1.1433043 0.5247198
-C -1.8926053 0.7843126 -0.5697341
-H -0.4266948 -0.0120826 2.4147530
-H -0.9872057 -2.0122136 1.1162554
-H -2.4959519 1.1596859 -1.2286976
-C -1.4407409 1.1103643 0.7452180
-H -1.6828568 2.0434109 1.0964653
-C -1.8752437 -0.7925882 -0.5567222
-H -1.6641185 -1.2077188 -1.5099542
-H -2.7969453 -1.0710216 -0.2606998
-22
--388.058824627     xinge                    runpoint      21     runisomer      110     227.959
-C 1.9500405 -0.7594908 0.5757981
-H 1.7669072 -1.0828071 1.6310215
-H 2.8633255 -1.2036082 0.3033559
-C 0.6273096 0.2138834 -1.3128676
-H 0.0624816 0.1519017 -2.3738427
-C 0.7928149 -1.0613900 -0.4256050
-H 0.7418617 -2.1697283 -0.9153102
-C 1.4402369 1.1414162 -0.7039397
-H 1.4156893 2.3792444 -1.0120470
-C 2.1434968 0.7324264 0.3480428
-H 2.9557016 1.3154488 0.7883600
-C -0.8786857 0.0416750 1.3809545
-C -0.8406216 -1.1403690 0.5104823
-C -1.8896536 0.7822590 -0.5638155
-H -0.4352540 -0.0003971 2.4043859
-H -1.0128125 -1.9541921 1.1134964
-H -2.4949761 1.1619848 -1.2689408
-C -1.4354958 1.1195903 0.7458886
-H -1.7094984 2.0293752 1.1376039
-C -1.8810429 -0.7969011 -0.5604193
-H -1.6734436 -1.1788221 -1.4225307
-H -2.8174017 -1.0857269 -0.3198228
-22
--388.061977648     xinge                    runpoint      22     runisomer      110     235.853
-C 1.9577025 -0.7466100 0.5775313
-H 1.7456815 -1.1099059 1.6287520
-H 2.8709662 -1.1970925 0.2878064
-C 0.6305936 0.2123213 -1.3137693
-H 0.0550893 0.1583850 -2.3044789
-C 0.7930788 -1.0665259 -0.4195953
-H 0.7505435 -2.0989243 -0.8962780
-C 1.4257340 1.1424679 -0.7180363
-H 1.4042154 2.3170804 -1.0026693
-C 2.1517687 0.7232155 0.3543199
-H 2.9807254 1.3159088 0.7932775
-C -0.8844669 0.0314389 1.3858748
-C -0.8350082 -1.1344099 0.4953129
-C -1.8839993 0.7764557 -0.5550840
-H -0.4488989 0.0148136 2.3858519
-H -1.0356823 -1.9233078 1.1185224
-H -2.5119718 1.1874992 -1.3303858
-C -1.4312756 1.1279737 0.7447156
-H -1.7350271 2.0376386 1.1906655
-C -1.8849945 -0.7976904 -0.5609063
-H -1.6697747 -1.1738231 -1.3897057
-H -2.8710628 -1.1124051 -0.3661446
-22
--388.082970117     xinge                    runpoint      23     runisomer      110     289.106
-C 1.9640616 -0.7337313 0.5794657
-H 1.7266265 -1.1311084 1.6171626
-H 2.8891611 -1.2014388 0.2667717
-C 0.6322868 0.2070839 -1.3152202
-H 0.0604665 0.1697311 -2.2191194
-C 0.7919454 -1.0714687 -0.4141402
-H 0.7623963 -2.0147176 -0.8732549
-C 1.4119290 1.1478905 -0.7323664
-H 1.3954201 2.2272649 -0.9899882
-C 2.1603487 0.7143441 0.3611800
-H 2.9972786 1.3129649 0.7987982
-C -0.8898635 0.0213757 1.3907963
-C -0.8290182 -1.1256429 0.4795631
-C -1.8774873 0.7682285 -0.5457068
-H -0.4645961 0.0317422 2.3660450
-H -1.0556983 -1.9220330 1.1319159
-H -2.5276594 1.2231635 -1.3896982
-C -1.4282340 1.1359132 0.7425240
-H -1.7563865 2.0574270 1.2490294
-C -1.8889427 -0.7946463 -0.5564414
-H -1.6468177 -1.2004025 -1.4312971
-H -2.9393135 -1.1450764 -0.4026662
-22
--388.104519526     xinge                    runpoint      24     runisomer      110     335.748
-C 1.9694317 -0.7217803 0.5814072
-H 1.7119983 -1.1450836 1.5962715
-H 2.9108735 -1.2133006 0.2434077
-C 0.6332426 0.1982484 -1.3156154
-H 0.0670390 0.1847521 -2.1377755
-C 0.7895452 -1.0739654 -0.4083663
-H 0.7766099 -1.9433175 -0.8574491
-C 1.3995693 1.1557505 -0.7455598
-H 1.3889645 2.1304776 -0.9794825
-C 2.1687591 0.7066203 0.3678789
-H 3.0036015 1.3053742 0.8037411
-C -0.8952148 0.0121627 1.3947838
-C -0.8228228 -1.1152208 0.4642542
-C -1.8713792 0.7586856 -0.5372714
-H -0.4784363 0.0487864 2.3535368
-H -1.0704022 -1.9418433 1.1462445
-H -2.5301399 1.2591643 -1.4308288
-C -1.4265562 1.1439392 0.7403254
-H -1.7697365 2.0764037 1.3040933
-C -1.8936669 -0.7895658 -0.5499097
-H -1.6136157 -1.2424970 -1.5131939
-H -3.0020554 -1.1770953 -0.4318820
-22
--388.079473227     xinge                    runpoint      25     runisomer      110     274.816
-C 1.9742205 -0.7116316 0.5829331
-H 1.7032376 -1.1516217 1.5686131
-H 2.9284256 -1.2285164 0.2211626
-C 0.6350340 0.1861303 -1.3126501
-H 0.0561616 0.2022850 -2.0879057
-C 0.7859831 -1.0712489 -0.4010389
-H 0.7926255 -1.9173986 -0.8643456
-C 1.3891669 1.1621647 -0.7560922
-H 1.3843460 2.0686240 -0.9815635
-C 2.1765007 0.7006862 0.3737346
-H 3.0002368 1.2935085 0.8082113
-C -0.9007819 0.0043635 1.3971535
-C -0.8166207 -1.1045337 0.4504897
-C -1.8663546 0.7486706 -0.5306510
-H -0.4873093 0.0646974 2.3548438
-H -1.0766106 -1.9710465 1.1521110
-H -2.5144919 1.2894804 -1.4460532
-C -1.4263186 1.1522641 0.7389722
-H -1.7724904 2.0861520 1.3485847
-C -1.8992307 -0.7843052 -0.5446548
-H -1.5818559 -1.2820736 -1.5967901
-H -3.0457541 -1.2036621 -0.4547957
-22
--388.036112513     xinge                    runpoint      26     runisomer      110     174.782
-C 1.9787455 -0.7039188 0.5835194
-H 1.7007895 -1.1517604 1.5390434
-H 2.9361742 -1.2435630 0.2027159
-C 0.6387175 0.1711236 -1.3051364
-H 0.0157277 0.2222212 -2.0841004
-C 0.7812579 -1.0627295 -0.3918912
-H 0.8107856 -1.9450894 -0.8979220
-C 1.3810455 1.1630812 -0.7625916
-H 1.3813095 2.0851346 -1.0073270
-C 2.1830789 0.6969712 0.3781731
-H 2.9898750 1.2793442 0.8134030
-C -0.9066069 -0.0015676 1.3978077
-C -0.8105421 -1.0947197 0.4390318
-C -1.8627453 0.7388722 -0.5262315
-H -0.4907065 0.0783137 2.3703855
-H -1.0720444 -2.0002602 1.1428633
-H -2.4798013 1.3106161 -1.4329392
-C -1.4274713 1.1607307 0.7390136
-H -1.7637716 2.0828771 1.3777622
-C -1.9055852 -0.7798706 -0.5424299
-H -1.5581926 -1.3098084 -1.6619811
-H -3.0633020 -1.2219380 -0.4715956
-22
--388.041675244     xinge                    runpoint      27     runisomer      110     182.058
-C 1.9832002 -0.6989594 0.5826270
-H 1.7040884 -1.1476654 1.5141142
-H 2.9311866 -1.2561114 0.1895859
-C 0.6434070 0.1537265 -1.2945602
-H -0.0438332 0.2437230 -2.1107714
-C 0.7754119 -1.0508711 -0.3822255
-H 0.8306265 -2.0000037 -0.9431752
-C 1.3754408 1.1594869 -0.7650438
-H 1.3797824 2.1651648 -1.0535402
-C 2.1880203 0.6956519 0.3807595
-H 2.9767878 1.2661397 0.8212491
-C -0.9125049 -0.0052656 1.3972525
-C -0.8046632 -1.0865603 0.4302493
-C -1.8606369 0.7298729 -0.5240179
-H -0.4908427 0.0882665 2.3942174
-H -1.0556734 -2.0234783 1.1154127
-H -2.4277139 1.3210108 -1.3927558
-C -1.4298600 1.1688779 0.7406670
-H -1.7442150 2.0667249 1.3895660
-C -1.9125908 -0.7767234 -0.5439000
-H -1.5454445 -1.3220879 -1.7007855
-H -3.0522237 -1.2305699 -0.4821229
-22
--388.064238945     xinge                    runpoint      28     runisomer      110     236.092
-C 1.9876386 -0.6967991 0.5798077
-H 1.7119152 -1.1419188 1.5004768
-H 2.9131039 -1.2650912 0.1821198
-C 0.6473760 0.1346787 -1.2833593
-H -0.1021762 0.2637858 -2.1423955
-C 0.7686027 -1.0384295 -0.3734459
-H 0.8502643 -2.0535014 -0.9831398
-C 1.3725468 1.1553850 -0.7644332
-H 1.3792490 2.2590208 -1.1064877
-C 2.1909271 0.6967127 0.3811964
-H 2.9655399 1.2575243 0.8337954
-C -0.9182009 -0.0064689 1.3962463
-C -0.7990473 -1.0805128 0.4241957
-C -1.8598504 0.7220875 -0.5235940
-H -0.4910097 0.0931590 2.4178291
-H -1.0275457 -2.0376274 1.0696245
-H -2.3625269 1.3216378 -1.3309503
-C -1.4332455 1.1759607 0.7438085
-H -1.7158056 2.0415657 1.3848474
-C -1.9199172 -0.7750544 -0.5492152
-H -1.5446141 -1.3178243 -1.7105820
-H -3.0138678 -1.2295230 -0.4860253
-22
--388.067724368     xinge                    runpoint      29     runisomer      110     248.053
-C 1.9919191 -0.6973075 0.5748855
-H 1.7231711 -1.1362132 1.5023050
-H 2.8840255 -1.2707462 0.1795026
-C 0.6494622 0.1149146 -1.2732755
-H -0.1446936 0.2789627 -2.1620426
-C 0.7610235 -1.0271703 -0.3662712
-H 0.8675804 -2.0894165 -1.0079607
-C 1.3724114 1.1532915 -0.7616051
-H 1.3791535 2.3338153 -1.1555887
-C 2.1916038 0.7000821 0.3793424
-H 2.9590148 1.2559857 0.8521943
-C -0.9234628 -0.0050737 1.3954536
-C -0.7937568 -1.0767185 0.4206756
-C -1.8598301 0.7155434 -0.5239497
-H -0.4939492 0.0920134 2.4340268
-H -0.9886795 -2.0423765 1.0078776
-H -2.2923340 1.3181805 -1.2594940
-C -1.4372986 1.1809283 0.7479632
-H -1.6818303 2.0154259 1.3679305
-C -1.9268969 -0.7748508 -0.5582872
-H -1.5558055 -1.2970398 -1.6912315
-H -2.9542753 -1.2205598 -0.4827013
-22
--388.060996279     xinge                    runpoint      30     runisomer      110     231.694
-C 1.9956276 -0.7002366 0.5681367
-H 1.7375691 -1.1303014 1.5191296
-H 2.8486066 -1.2748378 0.1796959
-C 0.6492294 0.0954752 -1.2652569
-H -0.1642598 0.2866190 -2.1619459
-C 0.7528675 -1.0181014 -0.3608725
-H 0.8808029 -2.1009895 -1.0134147
-C 1.3748920 1.1540470 -0.7571367
-H 1.3792144 2.3752688 -1.1950394
-C 2.1901718 0.7057276 0.3752779
-H 2.9568813 1.2616502 0.8757439
-C -0.9281543 -0.0011790 1.3952933
-C -0.7888375 -1.0749364 0.4192682
-C -1.8596049 0.7095801 -0.5233416
-H -0.5011361 0.0845558 2.4387196
-H -0.9410953 -2.0406539 0.9350506
-H -2.2296032 1.3239856 -1.1989603
-C -1.4416293 1.1824667 0.7523481
-H -1.6464128 2.0002877 1.3465733
-C -1.9323412 -0.7757815 -0.5708794
-H -1.5783235 -1.2607033 -1.6447883
-H -2.8865825 -1.2084385 -0.4709575
-22
--388.053970661     xinge                    runpoint      31     runisomer      110     215.54
-C 1.9980990 -0.7051838 0.5602798
-H 1.7555902 -1.1222631 1.5459872
-H 2.8138990 -1.2807637 0.1795027
-C 0.6467268 0.0774321 -1.2597261
-H -0.1587526 0.2850700 -2.1400453
-C 0.7443380 -1.0118191 -0.3571137
-H 0.8885043 -2.0865758 -0.9983862
-C 1.3796859 1.1576415 -0.7515044
-H 1.3793991 2.3784918 -1.2217161
-C 2.1870434 0.7136342 0.3693033
-H 2.9558665 1.2723979 0.9018237
-C -0.9322302 0.0048903 1.3959094
-C -0.7842948 -1.0744850 0.4193632
-C -1.8582266 0.7031319 -0.5199350
-H -0.5126648 0.0712585 2.4312794
-H -0.8877331 -2.0393633 0.8583458
-H -2.1861956 1.3562870 -1.1714584
-C -1.4459121 1.1793778 0.7561820
-H -1.6129480 2.0082158 1.3289136
-C -1.9345107 -0.7770283 -0.5865273
-H -1.6100042 -1.2116292 -1.5774709
-H -2.8322679 -1.2018045 -0.4482928
-22
--388.060765848     xinge                    runpoint      32     runisomer      110     233.695
-C 1.9985904 -0.7115582 0.5522392
-H 1.7778147 -1.1098292 1.5757387
-H 2.7878907 -1.2928021 0.1752542
-C 0.6423345 0.0617927 -1.2567065
-H -0.1297850 0.2735619 -2.0984390
-C 0.7356616 -1.0086236 -0.3546841
-H 0.8895425 -2.0478326 -0.9637397
-C 1.3863725 1.1636931 -0.7451765
-H 1.3798580 2.3430981 -1.2338691
-C 2.1827683 0.7236872 0.3618595
-H 2.9516029 1.2851776 0.9268650
-C -0.9357189 0.0125782 1.3972010
-C -0.7801085 -1.0743561 0.4202898
-C -1.8556880 0.6962793 -0.5135446
-H -0.5272911 0.0532146 2.4144909
-H -0.8318731 -2.0482998 0.7858602
-H -2.1628210 1.4175885 -1.1805326
-C -1.4500505 1.1713402 0.7592308
-H -1.5821783 2.0429049 1.3172997
-C -1.9320128 -0.7773810 -0.6040726
-H -1.6454488 -1.1568990 -1.5051875
-H -2.8125327 -1.2097267 -0.4109802
-22
--388.082566379     xinge                    runpoint      33     runisomer      110     285.569
-C 1.9966224 -0.7187143 0.5448113
-H 1.8043318 -1.0915492 1.6016054
-H 2.7761018 -1.3137851 0.1644337
-C 0.6367886 0.0493559 -1.2557250
-H -0.0834930 0.2526763 -2.0442553
-C 0.7270825 -1.0084253 -0.3531292
-H 0.8832331 -1.9902366 -0.9126014
-C 1.3944552 1.1716002 -0.7386238
-H 1.3808681 2.2723048 -1.2309644
-C 2.1778822 0.7355873 0.3534374
-H 2.9404973 1.2973602 0.9475785
-C -0.9386998 0.0211451 1.3988558
-C -0.7762899 -1.0737307 0.4215510
-C -1.8527910 0.6907436 -0.5057926
-H -0.5425714 0.0318926 2.3942944
-H -0.7762499 -2.0746126 0.7235062
-H -2.1505968 1.4896436 -1.2092831
-C -1.4541507 1.1593211 0.7619629
-H -1.5526420 2.0953242 1.3062302
-C -1.9256441 -0.7757278 -0.6205910
-H -1.6737456 -1.1112540 -1.4620308
-H -2.8288127 -1.2325441 -0.3581179
-22
--388.095649384     xinge                    runpoint      34     runisomer      110     319.911
-C 1.9922736 -0.7261905 0.5384190
-H 1.8345461 -1.0672265 1.6186531
-H 2.7783175 -1.3425128 0.1472980
-C 0.6313887 0.0405367 -1.2555281
-H -0.0331305 0.2253388 -1.9926524
-C 0.7187954 -1.0104455 -0.3517562
-H 0.8699291 -1.9260111 -0.8519626
-C 1.4033886 1.1803863 -0.7322044
-H 1.3827452 2.1753147 -1.2149212
-C 2.1728184 0.7488312 0.3445048
-H 2.9207381 1.3074805 0.9618046
-C -0.9412649 0.0297596 1.4004485
-C -0.7728779 -1.0726053 0.4229472
-C -1.8502342 0.6882736 -0.4984184
-H -0.5553738 0.0087884 2.3786144
-H -0.7231322 -2.1160248 0.6731328
-H -2.1416850 1.5521877 -1.2398810
-C -1.4583454 1.1450480 0.7650388
-H -1.5230225 2.1501021 1.2879495
-C -1.9180723 -0.7715091 -0.6318694
-H -1.6830104 -1.0922849 -1.4903376
-H -2.8620151 -1.2609060 -0.2956838
-22
--388.097924398     xinge                    runpoint      35     runisomer      110     323.174
-C 1.9861419 -0.7337671 0.5330843
-H 1.8672611 -1.0378530 1.6243850
-H 2.7890277 -1.3738361 0.1267005
-C 0.6280726 0.0352874 -1.2539937
-H 0.0001338 0.1971823 -1.9680353
-C 0.7108277 -1.0128403 -0.3494646
-H 0.8520076 -1.8783368 -0.7947402
-C 1.4126241 1.1882045 -0.7258677
-H 1.3855581 2.0734530 -1.1936110
-C 2.1678807 0.7627511 0.3354861
-H 2.8925871 1.3154578 0.9689209
-C -0.9434316 0.0375910 1.4016806
-C -0.7698642 -1.0717299 0.4244376
-C -1.8483623 0.6897962 -0.4925697
-H -0.5630579 -0.0148517 2.3744501
-H -0.6752742 -2.1618224 0.6342932
-H -2.1321768 1.5929284 -1.2616332
-C -1.4626952 1.1302910 0.7688636
-H -1.4932228 2.1936614 1.2576214
-C -1.9108033 -0.7657508 -0.6373421
-H -1.6766247 -1.0989119 -1.5859901
-H -2.8921793 -1.2849784 -0.2328456
-22
--388.079813243     xinge                    runpoint      36     runisomer      110     277.363
-C 1.9790315 -0.7412994 0.5285622
-H 1.9008566 -1.0053730 1.6189429
-H 2.8009564 -1.4013675 0.1063234
-C 0.6283671 0.0334166 -1.2493440
-H -0.0003125 0.1726972 -1.9905444
-C 0.7030517 -1.0130839 -0.3449578
-H 0.8334273 -1.8770317 -0.7567915
-C 1.4216623 1.1918604 -0.7187548
-H 1.3885472 2.0058482 -1.1854714
-C 2.1632587 0.7765694 0.3267563
-H 2.8582971 1.3225500 0.9699899
-C -0.9450456 0.0438447 1.4026791
-C -0.7671773 -1.0719883 0.4259640
-C -1.8472919 0.6955237 -0.4889327
-H -0.5649087 -0.0379354 2.3841072
-H -0.6359540 -2.2001241 0.6066236
-H -2.1206659 1.6064287 -1.2693989
-C -1.4672147 1.1165341 0.7735038
-H -1.4640426 2.2173080 1.2142298
-C -1.9038401 -0.7603579 -0.6401280
-H -1.6681425 -1.1151944 -1.7025241
-H -2.9073738 -1.2988086 -0.1773317
-22
--388.054994553     xinge                    runpoint      37     runisomer      110     220.85
-C 1.9716964 -0.7485750 0.5244738
-H 1.9334925 -0.9723827 1.6051572
-H 2.8080223 -1.4199025 0.0891527
-C 0.6316769 0.0350551 -1.2422507
-H -0.0262994 0.1503107 -2.0520985
-C 0.6955286 -1.0103729 -0.3378686
-H 0.8154531 -1.9311386 -0.7430786
-C 1.4300325 1.1885894 -0.7099748
-H 1.3903060 2.0085226 -1.2104641
-C 2.1590918 0.7894403 0.3187051
-H 2.8217281 1.3311372 0.9676493
-C -0.9457822 0.0477791 1.4040467
-C -0.7647468 -1.0739622 0.4274205
-C -1.8470108 0.7051651 -0.4878783
-H -0.5625436 -0.0591735 2.4038912
-H -0.6082285 -2.2226352 0.5904238
-H -2.1070468 1.5917132 -1.2615054
-C -1.4719016 1.1048819 0.7787565
-H -1.4366373 2.2172350 1.1596566
-C -1.8970849 -0.7564670 -0.6425787
-H -1.6658556 -1.1300254 -1.8046086
-H -2.9023088 -1.2997423 -0.1344360
-22
--388.062036577     xinge                    runpoint      38     runisomer      110     233.038
-C 1.9647233 -0.7552975 0.5203747
-H 1.9633456 -0.9417462 1.5881971
-H 2.8064686 -1.4263122 0.0769371
-C 0.6361561 0.0403090 -1.2350121
-H -0.0552608 0.1266672 -2.1260521
-C 0.6886051 -1.0067963 -0.3291402
-H 0.7955095 -2.0152451 -0.7434325
-C 1.4370545 1.1800654 -0.7011070
-H 1.3911788 2.0671984 -1.2610882
-C 2.1555941 0.8004941 0.3118491
-H 2.7874333 1.3441385 0.9655059
-C -0.9452820 0.0487609 1.4065823
-C -0.7625437 -1.0778585 0.4287148
-C -1.8473925 0.7179970 -0.4894420
-H -0.5587943 -0.0770331 2.4267118
-H -0.5943994 -2.2253718 0.5863181
-H -2.0921620 1.5517001 -1.2393853
-C -1.4767444 1.0959780 0.7842309
-H -1.4121050 2.1943058 1.0978448
-C -1.8905787 -0.7544168 -0.6456215
-H -1.6724830 -1.1387919 -1.8755568
-H -2.8758468 -1.2872060 -0.1074406
-22
--388.071089593     xinge                    runpoint      39     runisomer      110     254.341
-C 1.9584968 -0.7611386 0.5158440
-H 1.9888806 -0.9160656 1.5742985
-H 2.7949982 -1.4196133 0.0701211
-C 0.6403782 0.0488969 -1.2294856
-H -0.0703358 0.1009902 -2.1906727
-C 0.6825044 -1.0048088 -0.3198580
-H 0.7719418 -2.0984620 -0.7468172
-C 1.4419121 1.1702546 -0.6952178
-H 1.3929579 2.1414172 -1.3128971
-C 2.1531094 0.8089819 0.3068396
-H 2.7591706 1.3638996 0.9668345
-C -0.9433142 0.0463789 1.4108982
-C -0.7605733 -1.0835432 0.4297860
-C -1.8481494 0.7327665 -0.4931504
-H -0.5562289 -0.0901050 2.4457869
-H -0.5957110 -2.2082822 0.5948785
-H -2.0781955 1.4948074 -1.2091673
-C -1.4817161 1.0898563 0.7894104
-H -1.3911267 2.1547056 1.0343636
-C -1.8843491 -0.7541035 -0.6494852
-H -1.6881902 -1.1400656 -1.9086958
-H -2.8298137 -1.2621239 -0.0979681
-22
--388.061435748     xinge                    runpoint      40     runisomer      110     231.849
-C 1.9531743 -0.7657642 0.5106771
-H 2.0090031 -0.8971946 1.5684155
-H 2.7748226 -1.4009665 0.0678226
-C 0.6435781 0.0602116 -1.2266251
-H -0.0635045 0.0744672 -2.2341347
-C 0.6772225 -1.0057169 -0.3107431
-H 0.7452823 -2.1618069 -0.7474743
-C 1.4440104 1.1619026 -0.6944871
-H 1.3967071 2.2043779 -1.3495953
-C 2.1520457 0.8144736 0.3043358
-H 2.7384522 1.3908950 0.9729938
-C -0.9398623 0.0405327 1.4172071
-C -0.7588678 -1.0905246 0.4305980
-C -1.8487479 0.7474792 -0.4977439
-H -0.5563272 -0.0975157 2.4568531
-H -0.6121164 -2.1754325 0.6164607
-H -2.0696316 1.4378499 -1.1848074
-C -1.4867860 1.0857925 0.7937268
-H -1.3735019 2.1110560 0.9759296
-C -1.8782623 -0.7551603 -0.6542117
-H -1.7120323 -1.1337254 -1.9018900
-H -2.7692706 -1.2270753 -0.1056609
-22
--388.045683481     xinge                    runpoint      41     runisomer      110     193.27
-C 1.9486692 -0.7688079 0.5050970
-H 2.0229751 -0.8860686 1.5719013
-H 2.7499062 -1.3738022 0.0677281
-C 0.6453769 0.0734597 -1.2267380
-H -0.0324069 0.0489667 -2.2514505
-C 0.6726371 -1.0098601 -0.3022677
-H 0.7170717 -2.1964145 -0.7432382
-C 1.4431702 1.1563710 -0.6998315
-H 1.4025769 2.2438755 -1.3645083
-C 2.1527164 0.8169495 0.3048051
-H 2.7241762 1.4231582 0.9827303
-C -0.9351354 0.0314555 1.4252764
-C -0.7574886 -1.0979020 0.4311097
-C -1.8484433 0.7595926 -0.5012590
-H -0.5592685 -0.0991258 2.4588709
-H -0.6421671 -2.1357556 0.6513700
-H -2.0731766 1.4042775 -1.1876278
-C -1.4919315 1.0824159 0.7966980
-H -1.3578211 2.0811397 0.9291220
-C -1.8718543 -0.7569788 -0.6599231
-H -1.7423565 -1.1203819 -1.8558271
-H -2.7040684 -1.1870806 -0.1269123
-22
--388.041878339     xinge                    runpoint      42     runisomer      110     185.513
-C 1.9446608 -0.7698374 0.4997908
-H 2.0302864 -0.8829241 1.5820591
-H 2.7269558 -1.3437025 0.0661352
-C 0.6456175 0.0877642 -1.2297084
-H 0.0217667 0.0264059 -2.2422728
-C 0.6685822 -1.0170635 -0.2947775
-H 0.6890654 -2.1990834 -0.7336311
-C 1.4396783 1.1542288 -0.7111602
-H 1.4102477 2.2551650 -1.3560816
-C 2.1551452 0.8167369 0.3083216
-H 2.7136543 1.4569319 0.9930206
-C -0.9295237 0.0196615 1.4344836
-C -0.7564970 -1.1044268 0.4312415
-C -1.8467360 0.7675336 -0.5024876
-H -0.5640064 -0.0955525 2.4540506
-H -0.6833836 -2.1024622 0.7002101
-H -2.0927693 1.4070015 -1.2300269
-C -1.4970894 1.0784653 0.7981363
-H -1.3422044 2.0795676 0.8982576
-C -1.8641769 -0.7586675 -0.6668526
-H -1.7766725 -1.1016597 -1.7752481
-H -2.6505635 -1.1503144 -0.1531220
-22
--388.061522532     xinge                    runpoint      43     runisomer      110     233.506
-C 1.9406971 -0.7684118 0.4956889
-H 2.0307090 -0.8876188 1.5938691
-H 2.7139638 -1.3171629 0.0587768
-C 0.6443721 0.1022589 -1.2350080
-H 0.0944410 0.0083406 -2.2111475
-C 0.6648962 -1.0268829 -0.2885130
-H 0.6630169 -2.1701451 -0.7191749
-C 1.4342212 1.1555849 -0.7276159
-H 1.4191827 2.2373668 -1.3254843
-C 2.1589804 0.8143576 0.3144771
-H 2.7040861 1.4879823 1.0006600
-C -0.9235355 0.0058621 1.4439225
-C -0.7558970 -1.1090081 0.4309194
-C -1.8439034 0.7719453 -0.5025403
-H -0.5684915 -0.0880395 2.4474245
-H -0.7333094 -2.0874862 0.7633368
-H -2.1236925 1.4340907 -1.2979142
-C -1.5020185 1.0738134 0.7982511
-H -1.3263730 2.1062260 0.8843657
-C -1.8540557 -0.7590867 -0.6748071
-H -1.8112182 -1.0816102 -1.6740332
-H -2.6286250 -1.1261924 -0.1718941
-22
--388.086888961     xinge                    runpoint      44     runisomer      110     295.368
-C 1.9364869 -0.7643110 0.4935799
-H 2.0244561 -0.8998067 1.6022915
-H 2.7163400 -1.2987036 0.0429326
-C 0.6420650 0.1162098 -1.2414882
-H 0.1765707 -0.0047562 -2.1703457
-C 0.6614522 -1.0386118 -0.2835759
-H 0.6406619 -2.1138057 -0.7016308
-C 1.4277301 1.1601384 -0.7477829
-H 1.4287193 2.1934094 -1.2763969
-C 2.1635482 0.8103778 0.3224609
-H 2.6935650 1.5127402 1.0034815
-C -0.9177186 -0.0091141 1.4525647
-C -0.7556414 -1.1115043 0.4302928
-C -1.8405873 0.7742743 -0.5035043
-H -0.5702322 -0.0781216 2.4454157
-H -0.7900727 -2.0923714 0.8382101
-H -2.1572343 1.4655567 -1.3664379
-C -1.5062772 1.0694285 0.7974934
-H -1.3124418 2.1470413 0.8863187
-C -1.8411879 -0.7571019 -0.6816126
-H -1.8412919 -1.0699411 -1.5845992
-H -2.6480995 -1.1186132 -0.1758191
-22
--388.093019052     xinge                    runpoint      45     runisomer      110     311.481
-C 1.9322035 -0.7577467 0.4937820
-H 2.0122366 -0.9189578 1.6038071
-H 2.7330355 -1.2883179 0.0196058
-C 0.6395415 0.1291667 -1.2471078
-H 0.2543488 -0.0147706 -2.1433172
-C 0.6581857 -1.0510452 -0.2798346
-H 0.6235688 -2.0409286 -0.6851267
-C 1.4211912 1.1669414 -0.7697831
-H 1.4381765 2.1333781 -1.2165005
-C 2.1680068 0.8053001 0.3312548
-H 2.6814427 1.5289617 1.0008850
-C -0.9125569 -0.0243997 1.4595506
-C -0.7557638 -1.1128152 0.4299117
-C -1.8372542 0.7755026 -0.5068612
-H -0.5673056 -0.0671837 2.4529399
-H -0.8512497 -2.1072023 0.9174544
-H -2.1867434 1.4882056 -1.4180084
-C -1.5093851 1.0664154 0.7963531
-H -1.3033453 2.1854211 0.9021244
-C -1.8267727 -0.7517902 -0.6826520
-H -1.8642066 -1.0830131 -1.5563973
-H -2.6985666 -1.1221638 -0.1695524
-22
--388.083591150     xinge                    runpoint      46     runisomer      110     289.624
-C 1.9284162 -0.7493101 0.4960972
-H 1.9951960 -0.9443539 1.5970322
-H 2.7571697 -1.2822166 -0.0067652
-C 0.6376012 0.1409872 -1.2495487
-H 0.3148315 -0.0259592 -2.1577265
-C 0.6551197 -1.0621100 -0.2767397
-H 0.6127141 -1.9732901 -0.6781732
-C 1.4154764 1.1738857 -0.7912684
-H 1.4472711 2.0811007 -1.1596578
-C 2.1715036 0.7995115 0.3398219
-H 2.6682890 1.5359984 0.9938608
-C -0.9083582 -0.0391651 1.4644797
-C -0.7564379 -1.1140978 0.4305476
-C -1.8341070 0.7761382 -0.5132605
-H -0.5594340 -0.0562362 2.4703208
-H -0.9131007 -2.1195906 0.9913259
-H -2.2084751 1.4958211 -1.4439195
-C -1.5109727 1.0654255 0.7952491
-H -1.3013496 2.2094499 0.9294751
-C -1.8124922 -0.7433823 -0.6759088
-H -1.8807210 -1.1268619 -1.6039681
-H -2.7603715 -1.1283455 -0.1626210
-22
--388.073053392     xinge                    runpoint      47     runisomer      110     260.973
-C 1.9257324 -0.7397138 0.5000077
-H 1.9747927 -0.9751344 1.5827943
-H 2.7803358 -1.2758253 -0.0307743
-C 0.6360335 0.1514218 -1.2484892
-H 0.3570328 -0.0402672 -2.2187568
-C 0.6523640 -1.0690688 -0.2733094
-H 0.6080991 -1.9410859 -0.6936214
-C 1.4112278 1.1777655 -0.8097299
-H 1.4568513 2.0740731 -1.1234340
-C 2.1732952 0.7932653 0.3472505
-H 2.6556278 1.5348030 0.9846947
-C -0.9052250 -0.0526413 1.4674821
-C -0.7578649 -1.1161884 0.4328951
-C -1.8311600 0.7764645 -0.5227327
-H -0.5481573 -0.0460934 2.4927929
-H -0.9714571 -2.1213220 1.0514068
-H -2.2206730 1.4862611 -1.4412371
-C -1.5108175 1.0666123 0.7944709
-H -1.3076549 2.2128351 0.9660103
-C -1.7999335 -0.7338587 -0.6645592
-H -1.8895150 -1.1850754 -1.6843755
-H -2.8172887 -1.1310670 -0.1617546
-22
--388.062938956     xinge                    runpoint      48     runisomer      110     239.3
-C 1.9245534 -0.7296026 0.5048880
-H 1.9526449 -1.0103909 1.5638354
-H 2.7959609 -1.2658444 -0.0480908
-C 0.6338068 0.1598157 -1.2461753
-H 0.3894003 -0.0542081 -2.3019325
-C 0.6499923 -1.0705606 -0.2689903
-H 0.6096881 -1.9589058 -0.7386010
-C 1.4089415 1.1771266 -0.8237859
-H 1.4679720 2.1303918 -1.1145144
-C 2.1728170 0.7866878 0.3528431
-H 2.6455027 1.5276302 0.9763936
-C -0.9031340 -0.0641214 1.4689921
-C -0.7601845 -1.1195439 0.4373928
-C -1.8282838 0.7766275 -0.5348405
-H -0.5359410 -0.0376250 2.5131570
-H -1.0226955 -2.1090518 1.0920895
-H -2.2230868 1.4601413 -1.4111371
-C -1.5088348 1.0697109 0.7941592
-H -1.3224818 2.1940504 1.0095035
-C -1.7902722 -0.7250752 -0.6518872
-H -1.8882782 -1.2401980 -1.7576948
-H -2.8591014 -1.1271803 -0.1700843
-22
--388.069465016     xinge                    runpoint      49     runisomer      110     251.918
-C 1.9250217 -0.7194923 0.5101392
-H 1.9303442 -1.0492053 1.5440358
-H 2.8003212 -1.2507277 -0.0561630
-C 0.6300401 0.1654903 -1.2450907
-H 0.4184878 -0.0633215 -2.3798239
-C 0.6479320 -1.0681477 -0.2646234
-H 0.6183345 -2.0075464 -0.8033929
-C 1.4091839 1.1745276 -0.8336628
-H 1.4793167 2.2215267 -1.1231603
-C 2.1697115 0.7798696 0.3561417
-H 2.6398710 1.5172336 0.9718334
-C -0.9020311 -0.0729714 1.4694605
-C -0.7634568 -1.1243445 0.4441907
-C -1.8251712 0.7765486 -0.5486688
-H -0.5250836 -0.0317267 2.5250263
-H -1.0640796 -2.0830505 1.1105093
-H -2.2174499 1.4214180 -1.3595441
-C -1.5050607 1.0740762 0.7943038
-H -1.3451890 2.1560286 1.0581607
-C -1.7841437 -0.7180517 -0.6396147
-H -1.8762306 -1.2828298 -1.8050055
-H -2.8802795 -1.1155163 -0.1883520
-22
--388.070288409     xinge                    runpoint      50     runisomer      110     253.513
-C 1.9270371 -0.7098018 0.5152939
-H 1.9092940 -1.0904482 1.5270697
-H 2.7924520 -1.2304898 -0.0542242
-C 0.6243008 0.1680987 -1.2467321
-H 0.4466287 -0.0652091 -2.4357233
-C 0.6461029 -1.0642123 -0.2616123
-H 0.6342537 -2.0585267 -0.8711903
-C 1.4124189 1.1731785 -0.8398899
-H 1.4886892 2.3100199 -1.1384867
-C 2.1638340 0.7730073 0.3569332
-H 2.6399123 1.5056656 0.9727726
-C -0.9018839 -0.0786655 1.4691787
-C -0.7676671 -1.1305239 0.4531494
-C -1.8211999 0.7757135 -0.5626514
-H -0.5170901 -0.0291082 2.5246889
-H -1.0938752 -2.0464504 1.1063393
-H -2.2091064 1.3796567 -1.2997262
-C -1.4996353 1.0786680 0.7947472
-H -1.3743900 2.1065441 1.1111614
-C -1.7817774 -0.7132709 -0.6285575
-H -1.8537900 -1.3088584 -1.8194570
-H -2.8786673 -1.0961492 -0.2157937
-22
--388.057092108     xinge                    runpoint      51     runisomer      110     221.726
-C 1.9302573 -0.7009100 0.5201198
-H 1.8906313 -1.1323709 1.5149855
-H 2.7740321 -1.2065486 -0.0432699
-C 0.6165426 0.1677073 -1.2517085
-H 0.4738121 -0.0593443 -2.4619561
-C 0.6444957 -1.0602725 -0.2609609
-H 0.6563708 -2.0937221 -0.9294243
-C 1.4187620 1.1747476 -0.8427898
-H 1.4949490 2.3738113 -1.1544036
-C 2.1552645 0.7665012 0.3552568
-H 2.6455128 1.4933085 0.9791474
-C -0.9026949 -0.0808363 1.4682149
-C -0.7727158 -1.1377138 0.4638202
-C -1.8152928 0.7730033 -0.5745058
-H -0.5124677 -0.0300960 2.5116870
-H -1.1116986 -2.0055472 1.0821804
-H -2.2087787 1.3518522 -1.2538227
-C -1.4927584 1.0821165 0.7951849
-H -1.4083473 2.0578057 1.1692911
-C -1.7830616 -0.7109333 -0.6191702
-H -1.8219410 -1.3166586 -1.7994265
-H -2.8551746 -1.0701823 -0.2504256
-22
--388.045478927     xinge                    runpoint      52     runisomer      110     194.906
-C 1.9340875 -0.6931559 0.5246775
-H 1.8752430 -1.1723224 1.5076504
-H 2.7495098 -1.1817736 -0.0261856
-C 0.6070208 0.1647369 -1.2600311
-H 0.4990000 -0.0463802 -2.4564456
-C 0.6431381 -1.0570210 -0.2631744
-H 0.6829645 -2.1050169 -0.9710164
-C 1.4279641 1.1796101 -0.8426258
-H 1.4979821 2.4032506 -1.1678324
-C 2.1442962 0.7609334 0.3513933
-H 2.6552690 1.4788867 0.9890971
-C -0.9044960 -0.0793261 1.4664152
-C -0.7783606 -1.1451041 0.4753988
-C -1.8062774 0.7673219 -0.5821652
-H -0.5106943 -0.0345240 2.4888166
-H -1.1193023 -1.9709423 1.0445135
-H -2.2284768 1.3549598 -1.2426840
-C -1.4846132 1.0831117 0.7952733
-H -1.4458345 2.0222932 1.2344203
-C -1.7874811 -0.7110537 -0.6117803
-H -1.7819530 -1.3059385 -1.7459847
-H -2.8148565 -1.0400288 -0.2888205
-22
--388.055048610     xinge                    runpoint      53     runisomer      110     218.652
-C 1.9376855 -0.6867890 0.5292746
-H 1.8637944 -1.2069890 1.5034293
-H 2.7260594 -1.1604522 -0.0077416
-C 0.5962073 0.1598724 -1.2712209
-H 0.5206186 -0.0278791 -2.4216194
-C 0.6420618 -1.0547013 -0.2684286
-H 0.7121643 -2.0900431 -0.9924910
-C 1.4394929 1.1874309 -0.8397217
-H 1.4982721 2.3953372 -1.1770560
-C 2.1313788 0.7569312 0.3457917
-H 2.6670343 1.4604357 0.9997523
-C -0.9073368 -0.0742482 1.4634435
-C -0.7841611 -1.1513918 0.4867458
-C -1.7940332 0.7591910 -0.5856586
-H -0.5102738 -0.0417241 2.4617450
-H -1.1211633 -1.9578275 1.0038558
-H -2.2681088 1.3870981 -1.2641916
-C -1.4753164 1.0811159 0.7949319
-H -1.4866812 2.0048144 1.3063274
-C -1.7939103 -0.7134242 -0.6066232
-H -1.7352829 -1.2778673 -1.6631352
-H -2.7693053 -1.0100384 -0.3256035
-22
--388.079386878     xinge                    runpoint      54     runisomer      110     278.472
-C 1.9400851 -0.6819293 0.5342911
-H 1.8566841 -1.2330975 1.5004531
-H 2.7121673 -1.1474453 0.0063654
-C 0.5846985 0.1539602 -1.2842125
-H 0.5367235 -0.0064628 -2.3660205
-C 0.6413017 -1.0533047 -0.2766934
-H 0.7421185 -2.0498646 -0.9927324
-C 1.4526300 1.1974953 -0.8344857
-H 1.4966903 2.3514138 -1.1811971
-C 2.1170460 0.7550032 0.3389945
-H 2.6786703 1.4364859 1.0082376
-C -0.9112526 -0.0659982 1.4589053
-C -0.7896342 -1.1552223 0.4967600
-C -1.7795731 0.7505592 -0.5867496
-H -0.5091062 -0.0506572 2.4377370
-H -1.1225717 -1.9807090 0.9706951
-H -2.3145625 1.4292668 -1.2975297
-C -1.4650118 1.0766685 0.7945853
-H -1.5307545 1.9993641 1.3796056
-C -1.8005144 -0.7174376 -0.6036174
-H -1.6833173 -1.2366425 -1.5606776
-H -2.7382248 -0.9866912 -0.3535516
-22
--388.097089182     xinge                    runpoint      55     runisomer      110     323.27
-C 1.9405254 -0.6786475 0.5398941
-H 1.8539693 -1.2481387 1.4976086
-H 2.7139217 -1.1459470 0.0120873
-C 0.5731216 0.1479407 -1.2970625
-H 0.5452501 0.0138926 -2.3081237
-C 0.6408938 -1.0525825 -0.2877309
-H 0.7710994 -1.9888440 -0.9730082
-C 1.4665486 1.2087395 -0.8273612
-H 1.4944672 2.2781894 -1.1806510
-C 2.1018609 0.7554081 0.3315763
-H 2.6886367 1.4068239 1.0124467
-C -0.9161838 -0.0552145 1.4525868
-C -0.7946856 -1.1562605 0.5050495
-C -1.7639335 0.7431444 -0.5870629
-H -0.5054283 -0.0601513 2.4230161
-H -1.1244361 -2.0410481 0.9477126
-H -2.3547438 1.4641777 -1.3246481
-C -1.4539975 1.0708769 0.7949412
-H -1.5766760 1.9953717 1.4454341
-C -1.8054566 -0.7219283 -0.6016586
-H -1.6260443 -1.1929279 -1.4601558
-H -2.7425325 -0.9762962 -0.3663903
-22
--388.098323665     xinge                    runpoint      56     runisomer      110     325.867
-C 1.9387954 -0.6770973 0.5457875
-H 1.8553174 -1.2508476 1.4949962
-H 2.7311219 -1.1551460 0.0097168
-C 0.5620137 0.1427491 -1.3069139
-H 0.5446474 0.0283227 -2.2772768
-C 0.6408412 -1.0518810 -0.3009699
-H 0.7978978 -1.9165132 -0.9384595
-C 1.4803785 1.2194888 -0.8186799
-H 1.4931625 2.1917932 -1.1787664
-C 2.0863874 0.7580943 0.3241210
-H 2.6963080 1.3727179 1.0114466
-C -0.9218631 -0.0427192 1.4447457
-C -0.7996897 -1.1555921 0.5119636
-C -1.7477423 0.7378818 -0.5875409
-H -0.4990812 -0.0690659 2.4197165
-H -1.1220757 -2.1231897 0.9293400
-H -2.3807799 1.4823411 -1.3361016
-C -1.4427208 1.0648432 0.7965825
-H -1.6219495 1.9844946 1.4957184
-C -1.8086997 -0.7253334 -0.5979257
-H -1.5590289 -1.1660748 -1.3980182
-H -2.7861935 -0.9802221 -0.3640656
-22
--388.085495180     xinge                    runpoint      57     runisomer      110     296.09
-C 1.9352199 -0.6774680 0.5512444
-H 1.8600371 -1.2413906 1.4939803
-H 2.7575910 -1.1705306 0.0035884
-C 0.5517173 0.1390741 -1.3114247
-H 0.5346312 0.0337244 -2.2972863
-C 0.6410128 -1.0498711 -0.3152377
-H 0.8229641 -1.8509313 -0.9007735
-C 1.4932705 1.2271089 -0.8084300
-H 1.4943452 2.1221772 -1.1845811
-C 2.0711755 0.7627017 0.3172318
-H 2.7020609 1.3367389 1.0055879
-C -0.9277679 -0.0294828 1.4361890
-C -0.8050287 -1.1547519 0.5179284
-C -1.7313235 0.7351253 -0.5886285
-H -0.4920010 -0.0762485 2.4249951
-H -1.1104313 -2.2061997 0.9094336
-H -2.3888671 1.4799224 -1.3283421
-C -1.4317123 1.0594969 0.7997426
-H -1.6638042 1.9626262 1.5252673
-C -1.8121658 -0.7268839 -0.5899796
-H -1.4761651 -1.1706523 -1.4003006
-H -2.8516479 -0.9944528 -0.3531006
-22
--388.078323118     xinge                    runpoint      58     runisomer      110     276.304
-C 1.9303342 -0.6798057 0.5553831
-H 1.8671617 -1.2212863 1.4969498
-H 2.7851822 -1.1865369 -0.0008275
-C 0.5423617 0.1371476 -1.3110767
-H 0.5162041 0.0314339 -2.3596215
-C 0.6410348 -1.0445734 -0.3287489
-H 0.8496480 -1.8183404 -0.8780133
-C 1.5044629 1.2288933 -0.7964284
-H 1.4989427 2.1027321 -1.2109363
-C 2.0567746 0.7686105 0.3115714
-H 2.7071624 1.3022983 0.9963279
-C -0.9332041 -0.0166039 1.4280617
-C -0.8108268 -1.1549029 0.5230977
-C -1.7148361 0.7348600 -0.5904498
-H -0.4873426 -0.0805038 2.4332199
-H -1.0872774 -2.2739455 0.8852274
-H -2.3777927 1.4566004 -1.3013500
-C -1.4215256 1.0556123 0.8042693
-H -1.6998611 1.9294191 1.5320607
-C -1.8169448 -0.7279328 -0.5792088
-H -1.3858196 -1.1966388 -1.4470728
-H -2.9168894 -1.0138297 -0.3407907
-22
--388.077565437     xinge                    runpoint      59     runisomer      110     274.858
-C 1.9246154 -0.6839132 0.5574492
-H 1.8755491 -1.1929449 1.5066426
-H 2.8070685 -1.1986934 0.0007618
-C 0.5339129 0.1369341 -1.3082769
-H 0.4912794 0.0251356 -2.4340002
-C 0.6405374 -1.0348057 -0.3401898
-H 0.8812001 -1.8361691 -0.8820544
-C 1.5132511 1.2250032 -0.7836510
-H 1.5073244 2.1354451 -1.2593269
-C 2.0437657 0.7750070 0.3079427
-H 2.7133953 1.2729784 0.9857487
-C -0.9374644 -0.0052308 1.4215151
-C -0.8169953 -1.1566953 0.5273865
-C -1.6982704 0.7367297 -0.5928599
-H -0.4880745 -0.0807837 2.4390354
-H -1.0528736 -2.3167871 0.8567416
-H -2.3488022 1.4151599 -1.2581409
-C -1.4126712 1.0537719 0.8096556
-H -1.7286538 1.8878110 1.5171572
-C -1.8227443 -0.7302760 -0.5683609
-H -1.3061268 -1.2265085 -1.5039050
-H -2.9664977 -1.0342837 -0.3318489
-22
--388.079479100     xinge                    runpoint      60     runisomer      110     277.359
-C 1.9183978 -0.6894190 0.5569901
-H 1.8839849 -1.1588110 1.5248815
-H 2.8188663 -1.2042824 0.0107797
-C 0.5262346 0.1383970 -1.3050915
-H 0.4622144 0.0179529 -2.4951171
-C 0.6397398 -1.0219365 -0.3499347
-H 0.9138380 -1.8922982 -0.9047508
-C 1.5189503 1.2184765 -0.7726083
-H 1.5198274 2.1900496 -1.3148609
-C 2.0327613 0.7810171 0.3072862
-H 2.7224220 1.2517750 0.9758550
-C -0.9399767 0.0035652 1.4174442
-C -0.8233295 -1.1603662 0.5305938
-C -1.6813185 0.7399192 -0.5953487
-H -0.4960281 -0.0764583 2.4392907
-H -1.0088896 -2.3302022 0.8255287
-H -2.3071108 1.3627962 -1.2059862
-C -1.4055057 1.0542264 0.8150758
-H -1.7502454 1.8442556 1.4850204
-C -1.8290811 -0.7348089 -0.5590781
-H -1.2500646 -1.2506118 -1.5504915
-H -2.9922166 -1.0530078 -0.3285664
-22
--388.069081329     xinge                    runpoint      61     runisomer      110     250.682
-C 1.9118685 -0.6959082 0.5539710
-H 1.8912479 -1.1205320 1.5511140
-H 2.8186729 -1.2022874 0.0298413
-C 0.5191626 0.1415596 -1.3027007
-H 0.4312653 0.0119264 -2.5291098
-C 0.6392289 -1.0085719 -0.3590438
-H 0.9394653 -1.9599829 -0.9300289
-C 1.5210291 1.2121315 -0.7657413
-H 1.5363024 2.2387954 -1.3620303
-C 2.0243265 0.7859092 0.3104563
-H 2.7350817 1.2404791 0.9679107
-C -0.9404067 0.0089584 1.4163407
-C -0.8295609 -1.1658030 0.5325039
-C -1.6631279 0.7429951 -0.5968485
-H -0.5115315 -0.0674965 2.4337432
-H -0.9577802 -2.3139101 0.7940027
-H -2.2647747 1.3133946 -1.1586260
-C -1.4001024 1.0566931 0.8194311
-H -1.7670193 1.8091934 1.4439920
-C -1.8355947 -0.7417180 -0.5520619
-H -1.2237734 -1.2655081 -1.5782198
-H -2.9908814 -1.0682077 -0.3317255
-22
--388.047612791     xinge                    runpoint      62     runisomer      110     198.594
-C 1.9050636 -0.7029625 0.5488127
-H 1.8960984 -1.0788788 1.5818342
-H 2.8070935 -1.1933509 0.0568410
-C 0.5125386 0.1464543 -1.3016704
-H 0.4002862 0.0083714 -2.5301211
-C 0.6394059 -0.9967248 -0.3681284
-H 0.9522840 -2.0188295 -0.9474889
-C 1.5192693 1.2075191 -0.7644602
-H 1.5559546 2.2670596 -1.3919611
-C 2.0188409 0.7892592 0.3179023
-H 2.7509934 1.2394444 0.9621177
-C -0.9387133 0.0105168 1.4182211
-C -0.8353671 -1.1724843 0.5329173
-C -1.6423188 0.7440789 -0.5958642
-H -0.5333653 -0.0545332 2.4251479
-H -0.9025285 -2.2725505 0.7653412
-H -2.2403791 1.2860925 -1.1349225
-C -1.3961766 1.0603357 0.8215524
-H -1.7837265 1.7956795 1.4050334
-C -1.8419211 -0.7508453 -0.5475955
-H -1.2293076 -1.2703970 -1.5838856
-H -2.9632480 -1.0790014 -0.3411545
-22
--388.039065392     xinge                    runpoint      63     runisomer      110     179.446
-C 1.8978389 -0.7100994 0.5423151
-H 1.8972789 -1.0344589 1.6115749
-H 2.7875909 -1.1799068 0.0889429
-C 0.5062271 0.1530719 -1.3021646
-H 0.3706201 0.0081446 -2.4974229
-C 0.6403999 -0.9875319 -0.3773314
-H 0.9499045 -2.0577643 -0.9529489
-C 1.5138441 1.2051996 -0.7690219
-H 1.5775870 2.2690528 -1.4010329
-C 2.0163791 0.7910127 0.3294154
-H 2.7686649 1.2477615 0.9577664
-C -0.9351550 0.0082613 1.4226385
-C -0.8404049 -1.1793008 0.5316413
-C -1.6181625 0.7420482 -0.5916499
-H -0.5589632 -0.0387815 2.4189096
-H -0.8463060 -2.2179106 0.7437115
-H -2.2451721 1.2915823 -1.1454733
-C -1.3932978 1.0642293 0.8207182
-H -1.8046412 1.8131916 1.3763733
-C -1.8475139 -0.7618675 -0.5458081
-H -1.2663696 -1.2654812 -1.5667369
-H -2.9144314 -1.0856210 -0.3557711
-22
--388.059935994     xinge                    runpoint      64     runisomer      110     230.067
-C 1.8898325 -0.7166939 0.5354833
-H 1.8936020 -0.9884837 1.6347886
-H 2.7667918 -1.1661969 0.1217557
-C 0.5001317 0.1613464 -1.3039472
-H 0.3429278 0.0116448 -2.4350874
-C 0.6421718 -0.9815196 -0.3865879
-H 0.9321046 -2.0717043 -0.9456644
-C 1.5052931 1.2050940 -0.7787013
-H 1.5998073 2.2440499 -1.3889600
-C 2.0166767 0.7914282 0.3441000
-H 2.7859991 1.2636446 0.9537089
-C -0.9302153 0.0026059 1.4288330
-C -0.8443900 -1.1844407 0.5284775
-C -1.5918249 0.7375752 -0.5852911
-H -0.5851245 -0.0217821 2.4216733
-H -0.7914798 -2.1705587 0.7343792
-H -2.2683131 1.3200173 -1.1803178
-C -1.3912999 1.0680849 0.8171793
-H -1.8287469 1.8596540 1.3575458
-C -1.8514780 -0.7742988 -0.5467375
-H -1.3324653 -1.2517239 -1.5281607
-H -2.8557855 -1.0899755 -0.3732014
-22
--388.089863452     xinge                    runpoint      65     runisomer      110     305.132
-C 1.8805400 -0.7220262 0.5293087
-H 1.8840688 -0.9430220 1.6474286
-H 2.7534049 -1.1574931 0.1503081
-C 0.4942469 0.1711744 -1.3061662
-H 0.3166474 0.0184409 -2.3542923
-C 0.6445875 -0.9788049 -0.3957688
-H 0.8999081 -2.0591859 -0.9267030
-C 1.4943894 1.2066389 -0.7920616
-H 1.6212747 2.1957092 -1.3584036
-C 2.0192044 0.7909386 0.3605772
-H 2.8008858 1.2848363 0.9488683
-C -0.9244482 -0.0057416 1.4360209
-C -0.8471970 -1.1859832 0.5233050
-C -1.5652382 0.7320128 -0.5786192
-H -0.6092918 -0.0050607 2.4382958
-H -0.7383599 -2.1531246 0.7424032
-H -2.2901223 1.3539855 -1.2215037
-C -1.3903477 1.0722814 0.8119481
-H -1.8496484 1.9224424 1.3413682
-C -1.8525553 -0.7873415 -0.5501967
-H -1.4216168 -1.2317997 -1.4738329
-H -2.8064059 -1.0961234 -0.3893148
-22
--388.107810043     xinge                    runpoint      66     runisomer      110     350.797
-C 1.8696304 -0.7254762 0.5245091
-H 1.8679469 -0.9007893 1.6477607
-H 2.7542698 -1.1579257 0.1711387
-C 0.4887534 0.1825045 -1.3070353
-H 0.2888425 0.0264833 -2.2772414
-C 0.6474275 -0.9791302 -0.4046939
-H 0.8553714 -2.0220299 -0.8986448
-C 1.4819437 1.2087310 -0.8071889
-H 1.6413150 2.1341815 -1.3160893
-C 2.0232833 0.7900147 0.3772858
-H 2.8116747 1.3089692 0.9425833
-C -0.9183418 -0.0158799 1.4437303
-C -0.8487302 -1.1835176 0.5163499
-C -1.5398295 0.7262950 -0.5730598
-H -0.6306349 0.0099612 2.4685328
-H -0.6866669 -2.1716164 0.7689336
-H -2.2970069 1.3813258 -1.2562225
-C -1.3905987 1.0772500 0.8061596
-H -1.8603386 1.9869323 1.3206282
-C -1.8497737 -0.7997680 -0.5552439
-H -1.5220374 -1.2126546 -1.4191977
-H -2.7879399 -1.1087387 -0.3988098
-22
--388.105517242     xinge                    runpoint      67     runisomer      110     344.489
-C 1.8573542 -0.7267689 0.5213236
-H 1.8447924 -0.8647801 1.6366025
-H 2.7694483 -1.1680617 0.1841624
-C 0.4840670 0.1953854 -1.3040398
-H 0.2535566 0.0319083 -2.2349187
-C 0.6503693 -0.9817341 -0.4130371
-H 0.8018259 -1.9671779 -0.8663209
-C 1.4685786 1.2095124 -0.8218117
-H 1.6612939 2.0796283 -1.2743825
-C 2.0282054 0.7890589 0.3927525
-H 2.8174280 1.3338579 0.9347579
-C -0.9122829 -0.0267994 1.4518945
-C -0.8486163 -1.1786507 0.5083145
-C -1.5164026 0.7208712 -0.5694962
-H -0.6498994 0.0217827 2.5065610
-H -0.6391083 -2.2095282 0.8091329
-H -2.2825955 1.3958950 -1.2779770
-C -1.3919916 1.0831034 0.8007159
-H -1.8563163 2.0420397 1.2912748
-C -1.8438003 -0.8100725 -0.5594393
-H -1.6163214 -1.2083941 -1.3953753
-H -2.8087691 -1.1281795 -0.3978051
-22
--388.088593947     xinge                    runpoint      68     runisomer      110     306.516
-C 1.8445566 -0.7260142 0.5195336
-H 1.8144580 -0.8379173 1.6172798
-H 2.7918725 -1.1848407 0.1921879
-C 0.4804402 0.2096921 -1.2958946
-H 0.2061822 0.0323957 -2.2443708
-C 0.6529857 -0.9850658 -0.4201515
-H 0.7439546 -1.9104572 -0.8383073
-C 1.4546010 1.2066889 -0.8336474
-H 1.6855667 2.0591759 -1.2487440
-C 2.0333113 0.7883551 0.4057582
-H 2.8179816 1.3577095 0.9258213
-C -0.9066045 -0.0374933 1.4606557
-C -0.8462889 -1.1734601 0.5000865
-C -1.4953539 0.7159185 -0.5684092
-H -0.6682953 0.0287631 2.5439953
-H -0.6004899 -2.2455261 0.8554257
-H -2.2449222 1.3951957 -1.2843282
-C -1.3942558 1.0896151 0.7962187
-H -1.8358889 2.0811940 1.2522932
-C -1.8366745 -0.8173039 -0.5600847
-H -1.6925365 -1.2328108 -1.4326958
-H -2.8563083 -1.1483943 -0.3857693
-22
--388.088341045     xinge                    runpoint      69     runisomer      110     303.59
-C 1.8322681 -0.7235415 0.5186414
-H 1.7770645 -0.8227363 1.5952540
-H 2.8119924 -1.2038348 0.1987939
-C 0.4772825 0.2247564 -1.2842615
-H 0.1508591 0.0312715 -2.2886865
-C 0.6548603 -0.9867340 -0.4250290
-H 0.6865563 -1.8775609 -0.8270937
-C 1.4404094 1.1994428 -0.8414051
-H 1.7169896 2.0849491 -1.2459096
-C 2.0380307 0.7880500 0.4154066
-H 2.8138650 1.3792571 0.9165596
-C -0.9016255 -0.0470595 1.4701008
-C -0.8412595 -1.1694009 0.4924793
-C -1.4767984 0.7114713 -0.5699421
-H -0.6866122 0.0293798 2.5734393
-H -0.5747334 -2.2656181 0.9010229
-H -2.1847770 1.3790414 -1.2755592
-C -1.3969745 1.0963046 0.7929850
-H -1.7996346 2.1019225 1.2049377
-C -1.8299057 -0.8223505 -0.5579792
-H -1.7537497 -1.2796536 -1.5180745
-H -2.9101848 -1.1618726 -0.3644017
-22
--388.096560253     xinge                    runpoint      70     runisomer      110     322.403
-C 1.8213420 -0.7197397 0.5180817
-H 1.7329274 -0.8210619 1.5769296
-H 2.8220242 -1.2212468 0.2068250
-C 0.4734089 0.2396218 -1.2718930
-H 0.0972050 0.0340905 -2.3387279
-C 0.6557857 -0.9848616 -0.4269065
-H 0.6318908 -1.8885118 -0.8421678
-C 1.4270961 1.1897166 -0.8452366
-H 1.7503098 2.1389067 -1.2579784
-C 2.0418889 0.7881747 0.4211122
-H 2.8061058 1.3977984 0.9079174
-C -0.8976519 -0.0547644 1.4801181
-C -0.8332376 -1.1672286 0.4861597
-C -1.4605757 0.7073795 -0.5738802
-H -0.7049637 0.0225573 2.5904321
-H -0.5638725 -2.2634655 0.9409033
-H -2.1057376 1.3497555 -1.2548482
-C -1.3996267 1.1024513 0.7910506
-H -1.7500196 2.1059029 1.1523034
-C -1.8245554 -0.8268884 -0.5560000
-H -1.8045229 -1.3311944 -1.6133093
-H -2.9540563 -1.1637014 -0.3362301
-22
--388.094419520     xinge                    runpoint      71     runisomer      110     317.485
-C 1.8123395 -0.7149731 0.5174649
-H 1.6825967 -0.8336570 1.5672194
-H 2.8174454 -1.2346149 0.2180073
-C 0.4676567 0.2534586 -1.2607755
-H 0.0532812 0.0444115 -2.3745381
-C 0.6556486 -0.9801350 -0.4261906
-H 0.5808008 -1.9339467 -0.8795125
-C 1.4160684 1.1803068 -0.8457092
-H 1.7765716 2.1944527 -1.2737943
-C 2.0445084 0.7886958 0.4225360
-H 2.7959676 1.4131160 0.9008133
-C -0.8949698 -0.0600627 1.4903476
-C -0.8221508 -1.1671864 0.4816107
-C -1.4461235 0.7031397 -0.5795313
-H -0.7228805 0.0078632 2.5940118
-H -0.5682857 -2.2378873 0.9716984
-H -2.0156101 1.3139306 -1.2300291
-C -1.4016093 1.1070419 0.7901921
-H -1.6911525 2.0996603 1.0990959
-C -1.8214577 -0.8318881 -0.5559698
-H -1.8454325 -1.3754785 -1.6922869
-H -2.9778858 -1.1519118 -0.3039967
-22
--388.081404178     xinge                    runpoint      72     runisomer      110     284.518
-C 1.8054982 -0.7095779 0.5167914
-H 1.6272253 -0.8598760 1.5668266
-H 2.7969747 -1.2428440 0.2330149
-C 0.4591214 0.2656691 -1.2519741
-H 0.0238266 0.0634776 -2.3866174
-C 0.6541108 -0.9747883 -0.4240383
-H 0.5362937 -1.9869794 -0.9263942
-C 1.4084367 1.1732524 -0.8431693
-H 1.7894234 2.2339487 -1.2862718
-C 2.0456271 0.7895585 0.4195562
-H 2.7846484 1.4252587 0.8959847
-C -0.8938332 -0.0626079 1.5001785
-C -0.8081447 -1.1691106 0.4790641
-C -1.4323250 0.6976597 -0.5855475
-H -0.7394759 -0.0144108 2.5867495
-H -0.5869324 -2.1916765 0.9916876
-H -1.9279459 1.2848983 -1.2160897
-C -1.4023062 1.1087936 0.7900088
-H -1.6280346 2.0945613 1.0509787
-C -1.8210605 -0.8376401 -0.5584762
-H -1.8759210 -1.4071606 -1.7431033
-H -2.9767363 -1.1265821 -0.2703092
-22
--388.064726442     xinge                    runpoint      73     runisomer      110     244.614
-C 1.8006790 -0.7038753 0.5164882
-H 1.5690467 -0.8974423 1.5716435
-H 2.7624573 -1.2462206 0.2515612
-C 0.4472033 0.2758916 -1.2459038
-H 0.0110112 0.0910779 -2.3719949
-C 0.6507352 -0.9705704 -0.4214341
-H 0.5022684 -2.0268100 -0.9719468
-C 1.4048303 1.1696849 -0.8378110
-H 1.7860036 2.2490500 -1.2919581
-C 2.0451203 0.7907159 0.4122530
-H 2.7730122 1.4342630 0.8938314
-C -0.8944418 -0.0622369 1.5087767
-C -0.7915917 -1.1724115 0.4784149
-C -1.4178443 0.6894758 -0.5902216
-H -0.7536271 -0.0433192 2.5744296
-H -0.6173216 -2.1321912 1.0014326
-H -1.8580598 1.2801342 -1.2322289
-C -1.4012516 1.1065087 0.7901295
-H -1.5647146 2.1028378 1.0127555
-C -1.8233858 -0.8440941 -0.5634703
-H -1.8956782 -1.4242540 -1.7612004
-H -2.9497376 -1.0891286 -0.2373566
-22
--388.065307810     xinge                    runpoint      74     runisomer      110     247.554
-C 1.7973295 -0.6981373 0.5172013
-H 1.5114121 -0.9425942 1.5751025
-H 2.7190404 -1.2466430 0.2724195
-C 0.4316738 0.2840255 -1.2424626
-H 0.0149991 0.1260340 -2.3321811
-C 0.6451909 -0.9683525 -0.4189634
-H 0.4815552 -2.0431694 -1.0097053
-C 1.4053677 1.1700405 -0.8298522
-H 1.7659557 2.2372890 -1.2894460
-C 2.0430155 0.7921363 0.4009141
-H 2.7614454 1.4399514 0.8943072
-C -0.8969136 -0.0589621 1.5152310
-C -0.7730878 -1.1759560 0.4791137
-C -1.4022389 0.6780837 -0.5929802
-H -0.7642434 -0.0775131 2.5646986
-H -0.6555285 -2.0729542 1.0051894
-H -1.8099077 1.3057272 -1.2848625
-C -1.3982763 1.0998219 0.7904428
-H -1.5025680 2.1289556 0.9861937
-C -1.8280158 -0.8510541 -0.5706616
-H -1.9048243 -1.4262520 -1.7453216
-H -2.9002572 -1.0420480 -0.2064775
-22
--388.089717584     xinge                    runpoint      75     runisomer      110     307.325
-C 1.7945114 -0.6925163 0.5195176
-H 1.4581674 -0.9906918 1.5713694
-H 2.6751819 -1.2478520 0.2935051
-C 0.4127545 0.2902496 -1.2409481
-H 0.0336465 0.1661910 -2.2738930
-C 0.6373219 -0.9684416 -0.4169237
-H 0.4756185 -2.0326584 -1.0362834
-C 1.4096515 1.1741713 -0.8196249
-H 1.7308589 2.2005827 -1.2787747
-C 2.0395081 0.7937906 0.3860435
-H 2.7498875 1.4419107 0.8969207
-C -0.9012383 -0.0529582 1.5188441
-C -0.7533591 -1.1781277 0.4801496
-C -1.3861825 0.6646858 -0.5952446
-H -0.7706698 -0.1155211 2.5638736
-H -0.6971598 -2.0331433 1.0115858
-H -1.7737191 1.3478452 -1.3577858
-C -1.3934267 1.0895714 0.7911073
-H -1.4412367 2.1652122 0.9699941
-C -1.8340128 -0.8582187 -0.5797163
-H -1.9039400 -1.4136614 -1.6964320
-H -2.8372172 -0.9888568 -0.1772562
-22
--388.116441215     xinge                    runpoint      76     runisomer      110     375.166
-C 1.7910925 -0.6870258 0.5237807
-H 1.4128290 -1.0369816 1.5572181
-H 2.6410557 -1.2548050 0.3123169
-C 0.3911798 0.2950096 -1.2397949
-H 0.0614053 0.2082182 -2.2124079
-C 0.6271546 -0.9708116 -0.4154451
-H 0.4847861 -1.9959800 -1.0502745
-C 1.4167614 1.1813240 -0.8075566
-H 1.6843919 2.1462389 -1.2619607
-C 2.0349554 0.7956167 0.3683811
-H 2.7380424 1.4396559 0.9008437
-C -0.9072390 -0.0445827 1.5194803
-C -0.7330604 -1.1775969 0.4804996
-C -1.3702968 0.6508685 -0.5989533
-H -0.7730784 -0.1556426 2.5731542
-H -0.7395370 -2.0285614 1.0290176
-H -1.7398407 1.3884057 -1.4292624
-C -1.3867775 1.0772604 0.7923257
-H -1.3809782 2.1979457 0.9618285
-C -1.8398692 -0.8651286 -0.5902847
-H -1.8942367 -1.3887472 -1.6191041
-H -2.7760582 -0.9336365 -0.1462659
-22
--388.130423991     xinge                    runpoint      77     runisomer      110     410.423
-C 1.7861788 -0.6817021 0.5299776
-H 1.3779695 -1.0772231 1.5324430
-H 2.6242141 -1.2711308 0.3269851
-C 0.3681130 0.2989064 -1.2364153
-H 0.0891316 0.2480699 -2.1741687
-C 0.6149149 -0.9751488 -0.4145187
-H 0.5083278 -1.9373575 -1.0521789
-C 1.4253015 1.1900148 -0.7940273
-H 1.6327131 2.0898714 -1.2446246
-C 2.0298709 0.7974731 0.3489118
-H 2.7256612 1.4328812 0.9051090
-C -0.9145719 -0.0344317 1.5176495
-C -0.7127557 -1.1745015 0.4799658
-C -1.3546856 0.6376788 -0.6054312
-H -0.7725022 -0.1954820 2.5877401
-H -0.7817930 -2.0576889 1.0564589
-H -1.7043015 1.4159809 -1.4847706
-C -1.3783689 1.0643720 0.7941537
-H -1.3233429 2.2155207 0.9598197
-C -1.8438552 -0.8710403 -0.6015979
-H -1.8778528 -1.3580420 -1.5262689
-H -2.7346942 -0.8796972 -0.1075202
-22
--388.125196960     xinge                    runpoint      78     runisomer      110     396.973
-C 1.7795395 -0.6768430 0.5376939
-H 1.3548447 -1.1081707 1.4996409
-H 2.6250351 -1.2958837 0.3372607
-C 0.3445842 0.3024374 -1.2282711
-H 0.1093242 0.2830185 -2.1851430
-C 0.6010441 -0.9807341 -0.4139069
-H 0.5443911 -1.8658350 -1.0455575
-C 1.4336054 1.1980927 -0.7792435
-H 1.5834078 2.0560265 -1.2370968
-C 2.0249033 0.7991103 0.3288730
-H 2.7128234 1.4216926 0.9088419
-C -0.9227557 -0.0233642 1.5142499
-C -0.6931577 -1.1702659 0.4791801
-C -1.3391275 0.6256609 -0.6153536
-H -0.7704475 -0.2318518 2.5999445
-H -0.8219667 -2.1039018 1.0838196
-H -1.6668715 1.4253887 -1.5170923
-C -1.3682576 1.0521049 0.7964229
-H -1.2705355 2.2113341 0.9627990
-C -1.8450020 -0.8745898 -0.6112928
-H -1.8579135 -1.3370550 -1.4474106
-H -2.7218205 -0.8287864 -0.0580824
-22
--388.107328132     xinge                    runpoint      79     runisomer      110     354.386
-C 1.7716236 -0.6729958 0.5461704
-H 1.3431662 -1.1280278 1.4639883
-H 2.6371173 -1.3234064 0.3443243
-C 0.3207552 0.3058568 -1.2153600
-H 0.1239189 0.3126461 -2.2425266
-C 0.5861623 -0.9862720 -0.4129282
-H 0.5902972 -1.7972881 -1.0391445
-C 1.4401635 1.2039092 -0.7636830
-H 1.5412807 2.0652979 -1.2488425
-C 2.0208092 0.8001464 0.3097343
-H 2.7001182 1.4067310 0.9114600
-C -0.9312237 -0.0124536 1.5102273
-C -0.6751465 -1.1663889 0.4788431
-C -1.3232982 0.6150868 -0.6289368
-H -0.7683894 -0.2613488 2.6030752
-H -0.8565612 -2.1498670 1.1010330
-H -1.6289952 1.4151544 -1.5235880
-C -1.3565644 1.0413694 0.7987409
-H -1.2247289 2.1837605 0.9701587
-C -1.8436965 -0.8737096 -0.6152092
-H -1.8373298 -1.3498420 -1.4252388
-H -2.7307275 -0.7826897 -0.0037801
-22
--388.103232340     xinge                    runpoint      80     runisomer      110     343.893
-C 1.7631943 -0.6706450 0.5544413
-H 1.3409992 -1.1368532 1.4329763
-H 2.6519334 -1.3466325 0.3496939
-C 0.2963419 0.3093521 -1.1999996
-H 0.1395595 0.3364936 -2.3174940
-C 0.5709005 -0.9900619 -0.4104679
-H 0.6439628 -1.7522540 -1.0465799
-C 1.4438744 1.2081148 -0.7490537
-H 1.5058533 2.1130302 -1.2765695
-C 2.0184157 0.8000580 0.2931334
-H 2.6887156 1.3891671 0.9127948
-C -0.9393760 -0.0028801 1.5063769
-C -0.6596047 -1.1638996 0.4793621
-C -1.3068971 0.6060878 -0.6460172
-H -0.7674439 -0.2810964 2.5935491
-H -0.8821895 -2.1842747 1.1023770
-H -1.5929452 1.3862876 -1.5048214
-C -1.3434817 1.0327827 0.8005283
-H -1.1876012 2.1359317 0.9817772
-C -1.8409684 -0.8677227 -0.6116937
-H -1.8175602 -1.4034100 -1.4689100
-H -2.7486338 -0.7441977 0.0448474
-22
--388.112807918     xinge                    runpoint      81     runisomer      110     363.883
-C 1.7550121 -0.6699577 0.5614923
-H 1.3450532 -1.1365705 1.4155013
-H 2.6625270 -1.3600712 0.3544606
-C 0.2713717 0.3131057 -1.1844095
-H 0.1596132 0.3534533 -2.3835331
-C 0.5557827 -0.9911238 -0.4058323
-H 0.7047426 -1.7423754 -1.0765706
-C 1.4437721 1.2129738 -0.7379073
-H 1.4755218 2.1761774 -1.3065313
-C 2.0184988 0.7982589 0.2806338
-H 2.6803130 1.3705940 0.9131490
-C -0.9466495 0.0042224 1.5032376
-C -0.6473151 -1.1634186 0.4808915
-C -1.2896884 0.5986293 -0.6660076
-H -0.7682208 -0.2893025 2.5714919
-H -0.8964587 -2.2012995 1.0859204
-H -1.5618598 1.3427778 -1.4650958
-C -1.3292778 1.0265493 0.8010801
-H -1.1598918 2.0763379 0.9981364
-C -1.8375690 -0.8585277 -0.6034166
-H -1.8004695 -1.4749541 -1.5390265
-H -2.7655280 -0.7158698 0.0791199
-22
--388.107872334     xinge                    runpoint      82     runisomer      110     352.107
-C 1.7476558 -0.6708087 0.5664808
-H 1.3518670 -1.1298506 1.4194316
-H 2.6646331 -1.3608046 0.3591313
-C 0.2462705 0.3172278 -1.1699197
-H 0.1838555 0.3626754 -2.4257985
-C 0.5414899 -0.9901645 -0.3997315
-H 0.7698832 -1.7588209 -1.1214370
-C 1.4390374 1.2203879 -0.7321891
-H 1.4500786 2.2344342 -1.3266014
-C 2.0215556 0.7942871 0.2732832
-H 2.6769429 1.3527967 0.9132455
-C -0.9526088 0.0079296 1.5009890
-C -0.6389293 -1.1652886 0.4834230
-C -1.2714556 0.5922898 -0.6877314
-H -0.7706907 -0.2856448 2.5408662
-H -0.8980993 -2.1989778 1.0522707
-H -1.5404944 1.2938542 -1.4148088
-C -1.3142869 1.0222685 0.7996479
-H -1.1409316 2.0194855 1.0206371
-C -1.8338719 -0.8481377 -0.5930372
-H -1.7880194 -1.5415300 -1.6003532
-H -2.7756042 -0.6991260 0.0940727
-22
--388.089376110     xinge                    runpoint      83     runisomer      110     306.241
-C 1.7413675 -0.6729984 0.5690382
-H 1.3597048 -1.1179359 1.4478255
-H 2.6566183 -1.3484390 0.3637239
-C 0.2217231 0.3217171 -1.1572675
-H 0.2104046 0.3638536 -2.4378176
-C 0.5289892 -0.9885858 -0.3936021
-H 0.8326775 -1.7838238 -1.1649244
-C 1.4293219 1.2312170 -0.7324947
-H 1.4299060 2.2762895 -1.3302881
-C 2.0275854 0.7880137 0.2712121
-H 2.6805972 1.3373987 0.9139709
-C -0.9570125 0.0076889 1.4993618
-C -0.6349127 -1.1695816 0.4868059
-C -1.2519149 0.5859985 -0.7092557
-H -0.7740635 -0.2714674 2.5094951
-H -0.8870785 -2.1787804 1.0041184
-H -1.5363583 1.2566142 -1.3726198
-C -1.2988690 1.0190340 0.7955514
-H -1.1287687 1.9832264 1.0516116
-C -1.8300443 -0.8377377 -0.5819239
-H -1.7811743 -1.5910336 -1.6363834
-H -2.7764112 -0.6941647 0.0880029
diff --git a/scripts/TrajectoriesPreparation/Subsection/bond(4,14).xlsx b/scripts/TrajectoriesPreparation/Subsection/bond(4,14).xlsx
new file mode 100644
index 0000000..99bf8ea
Binary files /dev/null and b/scripts/TrajectoriesPreparation/Subsection/bond(4,14).xlsx differ
diff --git a/scripts/TrajectoriesPreparation/Truncation/TDD_r2p_1_dele/ntraj4.xyz b/scripts/TrajectoriesPreparation/Truncation/TDD_r2pA_dele/ntraj1.xyz
similarity index 100%
rename from scripts/TrajectoriesPreparation/Truncation/TDD_r2p_1_dele/ntraj4.xyz
rename to scripts/TrajectoriesPreparation/Truncation/TDD_r2pA_dele/ntraj1.xyz
diff --git a/scripts/TrajectoriesPreparation/Truncation/TDD_r2pA_dele/ntraj2.xyz b/scripts/TrajectoriesPreparation/Truncation/TDD_r2pA_dele/ntraj2.xyz
new file mode 100644
index 0000000..3d2b841
--- /dev/null
+++ b/scripts/TrajectoriesPreparation/Truncation/TDD_r2pA_dele/ntraj2.xyz
@@ -0,0 +1,4176 @@
+22
+-388.075182497     xinge                    runpoint      121     runisomer      12     276.987
+C 2.7395974 -0.6800648 0.3420735
+H 1.8432785 -1.2807308 1.0317836
+H 3.8221194 -0.8464187 0.5590660
+C 2.0676693 -0.0578495 -1.8813883
+H 1.5658735 0.0608639 -2.8140970
+C 2.3346351 -1.0909864 -1.1701073
+H 2.7731034 -2.1637757 -1.3417068
+C 1.9308945 1.0998889 -1.0560079
+H 1.9650686 2.1464348 -1.2942548
+C 2.3059154 0.8468260 0.2175552
+H 2.2327070 1.4841598 1.1527511
+C -1.7936517 -0.0513427 1.7964398
+C -2.1105730 -1.1392982 1.0913164
+C -2.5829935 0.7797482 -0.1745441
+H -1.1242029 0.0592745 2.7547522
+H -2.0707967 -2.1096952 1.4821674
+H -2.8351709 1.4002600 -0.9574544
+C -1.9645079 1.1332309 0.9405086
+H -1.6703266 2.2269666 1.4071470
+C -2.9004146 -0.6243930 -0.1742125
+H -2.7370783 -1.1275358 -1.1815029
+H -4.0808407 -0.8086880 0.0234049
+22
+-388.067232818     xinge                    runpoint      120     runisomer      12     258.328
+C 2.7350270 -0.6808239 0.3429574
+H 1.8297209 -1.2655994 1.0750321
+H 3.7924552 -0.8820398 0.5882605
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+H 1.5193073 0.0474638 -2.8449876
+C 2.3200013 -1.0913207 -1.1650080
+H 2.7276522 -2.1040556 -1.3069630
+C 1.9220908 1.1032525 -1.0491834
+H 1.9935211 2.0942289 -1.2492367
+C 2.2974693 0.8467813 0.2156327
+H 2.2395034 1.4646955 1.0749143
+C -1.7839968 -0.0500568 1.7885454
+C -2.0988957 -1.1338537 1.0786153
+C -2.5785880 0.7846029 -0.1822948
+H -1.1195787 0.0477083 2.7911061
+H -2.0663429 -2.0997080 1.4847585
+H -2.8200100 1.4095809 -0.9677312
+C -1.9589793 1.1263380 0.9377801
+H -1.6447806 2.2240939 1.4331999
+C -2.8747141 -0.6287878 -0.1676308
+H -2.7162194 -1.1007313 -1.1934186
+H -4.1184207 -0.8457315 0.0279897
+22
+-388.080403893     xinge                    runpoint      119     runisomer      12     293.786
+C 2.7263891 -0.6810155 0.3431963
+H 1.8454777 -1.2367613 1.1018778
+H 3.7571608 -0.9182986 0.6196518
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+C 2.3085880 -1.0950653 -1.1562757
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+C 1.9145133 1.1059137 -1.0401187
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+C 2.2897504 0.8442672 0.2142398
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+C -1.7717795 -0.0478479 1.7822420
+C -2.0884759 -1.1280022 1.0654412
+C -2.5742629 0.7899969 -0.1896115
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+H -2.0626482 -2.1045389 1.4879247
+H -2.8107700 1.4316141 -0.9933689
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+C -2.8509385 -0.6355815 -0.1613545
+H -2.6941509 -1.0728648 -1.1923891
+H -4.1252196 -0.8768706 0.0287940
+22
+-388.116720547     xinge                    runpoint      118     runisomer      12     381.658
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+H 3.7201602 -0.9540922 0.6525711
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+H -2.0599328 -2.1184890 1.4890153
+H -2.8052903 1.4598261 -1.0268642
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+C -2.8294929 -0.6443228 -0.1557387
+H -2.6705427 -1.0466143 -1.1800258
+H -4.0987505 -0.9010202 0.0256501
+22
+-388.136677134     xinge                    runpoint      117     runisomer      12     429.127
+C 2.6966144 -0.6794064 0.3425380
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+H 3.6843626 -0.9878800 0.6857047
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+H 2.5685704 -2.0239559 -1.2852257
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+H -2.8009739 1.4863661 -1.0588833
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
+-388.086237963     xinge                    runpoint      87     runisomer      12     306.215
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+22
+-388.080070788     xinge                    runpoint      86     runisomer      12     289.97
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
+-388.107317291     xinge                    runpoint      65     runisomer      12     359.788
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+22
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+22
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+22
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+22
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+22
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+22
+-388.102888836     xinge                    runpoint      59     runisomer      12     347.101
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+22
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+22
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+22
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+22
+-388.119953442     xinge                    runpoint      55     runisomer      12     387.261
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+22
+-388.096876806     xinge                    runpoint      54     runisomer      12     332.534
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+22
+-388.074492973     xinge                    runpoint      53     runisomer      12     275.649
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+22
+-388.068161278     xinge                    runpoint      52     runisomer      12     260.812
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+22
+-388.082219444     xinge                    runpoint      51     runisomer      12     293.572
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+22
+-388.094058723     xinge                    runpoint      50     runisomer      12     323.722
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
+-388.052751798     xinge                    runpoint      16     runisomer      12     220.367
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+H 0.7948439 -2.1690203 -1.2533270
+C 1.3385109 1.2154166 -0.8110141
+H 1.4664315 2.2118579 -1.2134927
+C 1.9944280 0.8332165 0.4073166
+H 2.4597851 1.4585176 1.0997722
+C -0.8858955 -0.0123758 1.4050085
+C -0.9147416 -1.1465708 0.6051892
+C -1.6833000 0.7707649 -0.4707912
+H -0.2953288 0.1368622 2.4389912
+H -1.0645439 -2.1397168 1.0180835
+H -1.9573801 1.4073249 -1.2997575
+C -1.4181942 1.0802098 0.7985834
+H -1.5628305 2.1559269 1.2878089
+C -1.8670018 -0.6788544 -0.5874239
+H -1.6716911 -1.2082624 -1.5162398
+H -3.0489984 -1.0271018 -0.1898053
+22
+-388.055079044     xinge                    runpoint      15     runisomer      12     227.513
+C 1.8681663 -0.6762901 0.5087011
+H 1.7486392 -1.0629845 1.4827469
+H 2.8688571 -1.1743888 0.4585174
+C 0.7452754 -0.0128615 -1.3605596
+H 0.0602953 0.0858848 -2.2243329
+C 0.8288934 -1.1295669 -0.5028630
+H 0.8038447 -2.1662289 -1.2674198
+C 1.3364775 1.2277327 -0.7873892
+H 1.4529233 2.1671091 -1.2895102
+C 1.9959704 0.8376553 0.4064567
+H 2.4556071 1.3989867 1.0888971
+C -0.8783596 -0.0081529 1.4059096
+C -0.9204258 -1.1429043 0.5981116
+C -1.6813246 0.7706675 -0.4713499
+H -0.2743349 0.1393830 2.4439535
+H -1.0836485 -2.1541870 0.9790493
+H -1.9462365 1.4285338 -1.3091303
+C -1.4082913 1.0803459 0.7934060
+H -1.5622868 2.2056089 1.2875609
+C -1.8685195 -0.6935504 -0.5854335
+H -1.6634341 -1.2260127 -1.5277758
+H -3.0733528 -1.0412596 -0.1820900
+22
+-388.079077365     xinge                    runpoint      14     runisomer      12     286.44
+C 1.8759311 -0.6807195 0.5116270
+H 1.7062871 -1.0280189 1.4302739
+H 2.9067345 -1.1426242 0.4576853
+C 0.7412637 -0.0162345 -1.3628821
+H 0.0472001 0.1047237 -2.2245621
+C 0.8162256 -1.1322696 -0.5011058
+H 0.8146091 -2.1391844 -1.2514954
+C 1.3357813 1.2374350 -0.7622520
+H 1.4351025 2.1273925 -1.3663621
+C 1.9946148 0.8400402 0.4015787
+H 2.4703309 1.3618168 1.1034197
+C -0.8687155 -0.0045915 1.4110090
+C -0.9270515 -1.1396226 0.5898000
+C -1.6809335 0.7706030 -0.4748596
+H -0.2705538 0.1338217 2.4262550
+H -1.0960234 -2.1673285 0.9405413
+H -1.9369813 1.4498061 -1.3127520
+C -1.3987438 1.0850107 0.7895901
+H -1.5532799 2.2253944 1.2740750
+C -1.8714883 -0.7098929 -0.5818286
+H -1.6579891 -1.2401742 -1.5370120
+H -3.0668376 -1.0456536 -0.1863150
+22
+-388.101217833     xinge                    runpoint      13     runisomer      12     337.741
+C 1.8853970 -0.6849279 0.5125418
+H 1.6495038 -1.0032207 1.4183853
+H 2.9395162 -1.1077640 0.4455035
+C 0.7361941 -0.0171350 -1.3651056
+H 0.0441559 0.1187339 -2.2221422
+C 0.8041899 -1.1358953 -0.5015095
+H 0.8257249 -2.0912109 -1.2071504
+C 1.3359936 1.2444595 -0.7368644
+H 1.4142539 2.0926311 -1.4389569
+C 1.9905887 0.8403528 0.3932495
+H 2.5045702 1.3475059 1.1433901
+C -0.8573025 -0.0017838 1.4197288
+C -0.9344168 -1.1369381 0.5804916
+C -1.6821186 0.7705533 -0.4813862
+H -0.2823051 0.1207533 2.3891252
+H -1.1009960 -2.1770142 0.9037170
+H -1.9293461 1.4681355 -1.3085710
+C -1.3895345 1.0940627 0.7871211
+H -1.5355071 2.2138978 1.2474600
+C -1.8758674 -0.7273779 -0.5770050
+H -1.6561289 -1.2495257 -1.5407879
+H -3.0300060 -1.0407294 -0.2022200
+22
+-388.086416656     xinge                    runpoint      12     runisomer      12     298.824
+C 1.8964393 -0.6886986 0.5108573
+H 1.5796335 -0.9902639 1.4504863
+H 2.9632864 -1.0712676 0.4249301
+C 0.7301863 -0.0155520 -1.3667816
+H 0.0504970 0.1280067 -2.2178642
+C 0.7931270 -1.1397902 -0.5037256
+H 0.8357649 -2.0306481 -1.1398725
+C 1.3365872 1.2492115 -0.7128827
+H 1.3914973 2.0599708 -1.4997414
+C 1.9852341 0.8394513 0.3836350
+H 2.5476102 1.3451851 1.1924589
+C -0.8448818 0.0002283 1.4307697
+C -0.9422394 -1.1349038 0.5704954
+C -1.6847226 0.7704415 -0.4905240
+H -0.3040872 0.1015176 2.3420312
+H -1.0982745 -2.1822660 0.8699618
+H -1.9237416 1.4821311 -1.2969865
+C -1.3805689 1.1067530 0.7857188
+H -1.5093660 2.1744236 1.2097012
+C -1.8814647 -0.7453658 -0.5713572
+H -1.6579109 -1.2539663 -1.5377915
+H -2.9667845 -1.0278317 -0.2283419
+22
+-388.041457486     xinge                    runpoint      11     runisomer      12     191.765
+C 1.9081159 -0.6924220 0.5081114
+H 1.5064191 -0.9827269 1.5045227
+H 2.9760548 -1.0354472 0.3992354
+C 0.7234588 -0.0116419 -1.3673615
+H 0.0639510 0.1332119 -2.2143348
+C 0.7833201 -1.1424314 -0.5067745
+H 0.8438144 -1.9757879 -1.0624638
+C 1.3369272 1.2522178 -0.6920629
+H 1.3680743 2.0272951 -1.5413515
+C 1.9801044 0.8380326 0.3751386
+H 2.5875238 1.3445764 1.2331268
+C -0.8327380 0.0014100 1.4419483
+C -0.9501575 -1.1334253 0.5601737
+C -1.6884673 0.7701200 -0.5014862
+H -0.3250593 0.0783536 2.3032226
+H -1.0879974 -2.1834478 0.8407988
+H -1.9211513 1.4921521 -1.2806957
+C -1.3716665 1.1215919 0.7848063
+H -1.4761873 2.1173705 1.1654911
+C -1.8876324 -0.7630215 -0.5653537
+H -1.6626607 -1.2544907 -1.5287445
+H -2.8880352 -1.0100744 -0.2609085
+22
+-388.027088813     xinge                    runpoint      10     runisomer      12     156.513
+C 1.9190699 -0.6963419 0.5060128
+H 1.4426040 -0.9748206 1.5565772
+H 2.9784921 -1.0032785 0.3713099
+C 0.7162932 -0.0056989 -1.3662796
+H 0.0812762 0.1354242 -2.2153228
+C 0.7748958 -1.1411268 -0.5089066
+H 0.8505050 -1.9582361 -0.9962949
+C 1.3363539 1.2539098 -0.6759096
+H 1.3453288 1.9947065 -1.5588721
+C 1.9764120 0.8363143 0.3696134
+H 2.6166057 1.3401926 1.2545679
+C -0.8224632 0.0017646 1.4505514
+C -0.9577609 -1.1323100 0.5499313
+C -1.6929960 0.7693758 -0.5132588
+H -0.3310667 0.0536117 2.2966196
+H -1.0706838 -2.1820246 0.8177087
+H -1.9229334 1.5000726 -1.2640396
+C -1.3625550 1.1360229 0.7834100
+H -1.4385066 2.0652147 1.1238725
+C -1.8926947 -0.7792297 -0.5596957
+H -1.6690907 -1.2529780 -1.5162011
+H -2.8178679 -0.9936917 -0.2920614
+22
+-388.055939224     xinge                    runpoint      9     runisomer      12     221.855
+C 1.9280559 -0.7003353 0.5054998
+H 1.3977653 -0.9643293 1.5925751
+H 2.9737781 -0.9780222 0.3432422
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+C 0.7678605 -1.1336908 -0.5088277
+H 0.8573629 -2.0034951 -0.9567306
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+H 1.3245255 1.9645568 -1.5508048
+C 1.9749335 0.8342253 0.3682153
+H 2.6311689 1.3301703 1.2520801
+C -0.8149711 0.0014422 1.4550094
+C -0.9646312 -1.1313543 0.5401869
+C -1.6979421 0.7679976 -0.5248214
+H -0.3156467 0.0280039 2.3333984
+H -1.0471192 -2.1799372 0.8018962
+H -1.9304816 1.5083948 -1.2517090
+C -1.3529570 1.1465783 0.7802640
+H -1.3991778 2.0518703 1.0974231
+C -1.8938760 -0.7926770 -0.5553104
+H -1.6755920 -1.2518091 -1.5039795
+H -2.7939495 -0.9875756 -0.3103295
+22
+-388.073566972     xinge                    runpoint      8     runisomer      12     267.32
+C 1.9340998 -0.7040772 0.5069323
+H 1.3774930 -0.9513217 1.6063209
+H 2.9664858 -0.9626905 0.3161849
+C 0.7015321 0.0108762 -1.3577544
+H 0.1170092 0.1349206 -2.2428700
+C 0.7624325 -1.1215429 -0.5072628
+H 0.8627779 -2.0950157 -0.9346899
+C 1.3305194 1.2539372 -0.6607490
+H 1.3066485 1.9413754 -1.5195690
+C 1.9759915 0.8316416 0.3713701
+H 2.6304611 1.3148945 1.2253305
+C -0.8098004 0.0006563 1.4561483
+C -0.9703796 -1.1304262 0.5313839
+C -1.7029946 0.7658787 -0.5353857
+H -0.2877496 0.0010159 2.3980541
+H -1.0182251 -2.1787524 0.7940249
+H -1.9447290 1.5186926 -1.2469601
+C -1.3428317 1.1511953 0.7746762
+H -1.3586840 2.0964045 1.0924038
+C -1.8898365 -0.8025216 -0.5526409
+H -1.6806263 -1.2533811 -1.4962220
+H -2.8368174 -0.9959908 -0.3099249
+22
+-388.066035761     xinge                    runpoint      7     runisomer      12     251.656
+C 1.9365766 -0.7072400 0.5103553
+H 1.3842290 -0.9368759 1.5961353
+H 2.9606014 -0.9594445 0.2906193
+C 0.6940042 0.0209827 -1.3504976
+H 0.1347061 0.1330452 -2.2689696
+C 0.7589523 -1.1079786 -0.5054764
+H 0.8632426 -2.1947011 -0.9142512
+C 1.3249853 1.2517067 -0.6612915
+H 1.2921907 1.9321272 -1.4720146
+C 1.9793968 0.8284731 0.3786982
+H 2.6166149 1.2967179 1.1780565
+C -0.8059618 -0.0005138 1.4557591
+C -0.9746498 -1.1295257 0.5240025
+C -1.7079517 0.7631013 -0.5445516
+H -0.2614120 -0.0269624 2.4652473
+H -0.9850511 -2.1789333 0.7940216
+H -1.9656903 1.5302226 -1.2502720
+C -1.3323239 1.1514369 0.7672375
+H -1.3157616 2.1771538 1.1007731
+C -1.8830889 -0.8088910 -0.5511871
+H -1.6832424 -1.2594467 -1.4959080
+H -2.9207027 -1.0134087 -0.2976582
+22
+-388.053387351     xinge                    runpoint      6     runisomer      12     221.317
+C 1.9353368 -0.7095937 0.5155650
+H 1.4177104 -0.9226531 1.5636551
+H 2.9574936 -0.9691145 0.2669120
+C 0.6861838 0.0321229 -1.3419643
+H 0.1546816 0.1298970 -2.2980356
+C 0.7575833 -1.0953529 -0.5039936
+H 0.8569190 -2.2757368 -0.8879156
+C 1.3180493 1.2469734 -0.6655983
+H 1.2809980 1.9459020 -1.4186907
+C 1.9843599 0.8245593 0.3889469
+H 2.5959754 1.2807908 1.1193981
+C -0.8027537 -0.0020957 1.4551386
+C -0.9771249 -1.1287807 0.5185310
+C -1.7127278 0.7599295 -0.5522518
+H -0.2462176 -0.0545661 2.5165537
+H -0.9488585 -2.1796206 0.8010660
+H -1.9923661 1.5398762 -1.2594616
+C -1.3214684 1.1500913 0.7589233
+H -1.2708328 2.2594032 1.1107367
+C -1.8769818 -0.8122524 -0.5504730
+H -1.6835937 -1.2703217 -1.5030820
+H -3.0083184 -1.0325791 -0.2826911
+22
+-388.053069489     xinge                    runpoint      5     runisomer      12     220.936
+C 1.9308218 -0.7109929 0.5219758
+H 1.4744097 -0.9111171 1.5151064
+H 2.9552426 -0.9910398 0.2457733
+C 0.6778946 0.0442248 -1.3329098
+H 0.1790551 0.1252729 -2.3245091
+C 0.7582989 -1.0848473 -0.5028075
+H 0.8437208 -2.3249711 -0.8544629
+C 1.3102282 1.2389002 -0.6720632
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+C 1.9894447 0.8194660 0.4000527
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+C -0.7998371 -0.0041249 1.4549054
+C -0.9775556 -1.1283749 0.5153915
+C -1.7173184 0.7567133 -0.5585932
+H -0.2465778 -0.0802389 2.5423185
+H -0.9111800 -2.1790840 0.8137785
+H -2.0230686 1.5435480 -1.2710424
+C -1.3102058 1.1489766 0.7503689
+H -1.2257241 2.3204817 1.1148999
+C -1.8734746 -0.8130295 -0.5505412
+H -1.6828120 -1.2846582 -1.5145561
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+22
+-388.070142354     xinge                    runpoint      4     runisomer      12     265.306
+C 1.9240997 -0.7112772 0.5282930
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+H 2.9498562 -1.0232635 0.2281974
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+C 0.7609487 -1.0769638 -0.5017066
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+C -0.7971069 -0.0066013 1.4552052
+C -0.9757923 -1.1284510 0.5148703
+C -1.7217430 0.7537513 -0.5637118
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+H -0.8737544 -2.1755525 0.8305316
+H -2.0559233 1.5377906 -1.2817004
+C -1.2984837 1.1489142 0.7418921
+H -1.1824208 2.3497756 1.1098888
+C -1.8733496 -0.8116330 -0.5516843
+H -1.6823520 -1.3000594 -1.5255407
+H -3.1164894 -1.0616754 -0.2627943
+22
+-388.100818410     xinge                    runpoint      3     runisomer      12     341.844
+C 1.9166888 -0.7101672 0.5322541
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+H 2.9374013 -1.0629741 0.2149214
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+C -0.7946301 -0.0094776 1.4558301
+C -0.9718119 -1.1290310 0.5170538
+C -1.7260071 0.7512128 -0.5676909
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+H -2.0892903 1.5208580 -1.2892152
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+C -1.8767590 -0.8084861 -0.5541101
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+22
+-388.122104906 xinge    runpoint 2  runisomer  12
+C 1.9098 -0.707432 0.531725
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+H 2.91572 -1.10703 0.205779
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+C -0.792667 -0.012647 1.45615
+C -0.965744 -1.12998 0.521816
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+H -0.806543 -2.15671 0.870306
+H -2.12205 1.49308 -1.29283
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+H -1.1076 2.30293 1.06922
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+H -1.68664 -1.32445 -1.53067
+H -3.09665 -1.07033 -0.265296
+22
+-388.171242 xinge    runpoint 1  runisomer  12
+C 1.9035474 -0.7034874 0.5273262
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+H 2.8850628 -1.1524769 0.1994893
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+C -0.7917624 -0.0158947 1.4548687
+C -0.9578615 -1.1310294 0.5288332
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+H -2.1537859 1.4568129 -1.2933229
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+C -1.8931596 -0.7986151 -0.5623450
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+H -3.0396271 -1.0662492 -0.2750582
+22
+-388.171242 xinge    runpoint 1  runisomer  12
+C 1.9035474 -0.7034874 0.5273262
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+H 2.8850628 -1.1524769 0.1994893
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+C 1.9925186 0.7848363 0.4266695
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+C -0.7917624 -0.0158947 1.4548687
+C -0.9578615 -1.1310294 0.5288332
+C -1.7338551 0.7473034 -0.5721152
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+H -0.7794995 -2.1431529 0.8914077
+H -2.1537859 1.4568129 -1.2933229
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+C -1.8931596 -0.7986151 -0.5623450
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+H -3.0396271 -1.0662492 -0.2750582
+22
+-388.122104906 xinge    runpoint 2  runisomer  12
+C 1.89766 -0.69938 0.521834
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+H 2.84757 -1.19688 0.194209
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+C -0.948553 -1.13184 0.537631
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+H -0.757871 -2.12983 0.912849
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+H -1.69889 -1.33159 -1.5084
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+22
+-388.107542844     xinge                    runpoint      3     runisomer      12     355.599
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+C -0.9382735 -1.1321239 0.5476408
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+H -1.7060634 -1.3290248 -1.4931679
+H -2.8740226 -1.0474090 -0.3020197
+22
+-388.070232391     xinge                    runpoint      4     runisomer      12     266.496
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+22
+-388.059493109     xinge                    runpoint      5     runisomer      12     238.941
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+22
+-388.079785854     xinge                    runpoint      6     runisomer      12     284.248
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+22
+-388.085997561     xinge                    runpoint      7     runisomer      12     298.526
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+22
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+22
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+22
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+22
+-388.047279869     xinge                    runpoint      11     runisomer      12     201.894
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+22
+-388.058411969     xinge                    runpoint      12     runisomer      12     232.553
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+22
+-388.072036396     xinge                    runpoint      13     runisomer      12     263.564
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+22
+-388.068592590     xinge                    runpoint      14     runisomer      12     256.308
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+22
+-388.059661065     xinge                    runpoint      15     runisomer      12     238.538
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+22
+-388.071294366     xinge                    runpoint      16     runisomer      12     263.855
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+22
+-388.082319984     xinge                    runpoint      17     runisomer      12     292.142
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+22
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+22
+-388.067502093     xinge                    runpoint      19     runisomer      12     257.466
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+22
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+22
+-388.073346718     xinge                    runpoint      21     runisomer      12     269.178
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+C -0.8667969 -1.2014079 0.5379250
+C -1.7677860 0.6886430 -0.6045084
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+H -2.1491008 1.4473532 -1.2783040
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+C -1.8775701 -0.8130995 -0.4871689
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+22
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+C -0.8661760 -1.2037977 0.5281062
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+H -1.0039708 -2.1835678 0.9746029
+H -2.1275846 1.4330810 -1.2853732
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+C -1.8777967 -0.8220403 -0.4813325
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+22
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+C -0.8642739 -1.2045050 0.5190563
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+H -2.1117929 1.4161784 -1.3014751
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+H -3.0640374 -1.0608164 -0.0751668
+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
+-388.078727300     xinge                    runpoint      32     runisomer      12     282.827
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+22
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+22
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+22
+-388.064619420     xinge                    runpoint      35     runisomer      12     251.723
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+22
+-388.083302021     xinge                    runpoint      36     runisomer      12     295.363
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+H -1.9055085 -1.5899192 -1.3134265
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
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+22
+-388.091222418     xinge                    runpoint      47     runisomer      12     316.966
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+22
+-388.111750686     xinge                    runpoint      48     runisomer      12     366.056
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+22
+-388.105190787     xinge                    runpoint      49     runisomer      12     351.781
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+22
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+22
+-388.065461505     xinge                    runpoint      51     runisomer      12     255.924
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+22
+-388.080320984     xinge                    runpoint      52     runisomer      12     290.478
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+H -1.8722420 -1.5135887 -1.3158147
+H -2.7817048 -0.7931529 0.0335333
+22
+-388.105973943     xinge                    runpoint      53     runisomer      12     352.575
+C 1.7724977 -0.8394219 0.4541292
+H 1.7670281 -1.5996235 1.3897130
+H 2.7475517 -1.3254240 0.0769711
+C 0.1892425 0.3565396 -1.2489593
+H 0.2968656 -0.0976291 -2.2355362
+C 0.5163002 -0.8877416 -0.3881887
+H 0.8195756 -1.8789736 -1.1561598
+C 1.3482180 1.2131030 -0.6234148
+H 1.4239864 2.3222295 -0.7994083
+C 2.0537700 0.6219520 0.4059438
+H 2.8696582 0.9088779 1.1203908
+C -0.7597102 0.1876236 1.3989821
+C -0.6537822 -1.1279223 0.5425026
+C -1.2799892 0.6044779 -0.7950389
+H -0.5068935 0.2395811 2.4002329
+H -0.5978751 -2.0652096 1.1009653
+H -1.9241523 1.1475397 -1.4708335
+C -1.4271189 1.0704804 0.6505948
+H -1.8469281 2.0870035 1.1140390
+C -1.7891827 -0.8447805 -0.4241051
+H -1.8379315 -1.5579294 -1.2890682
+H -2.8523230 -0.7855626 0.0720049
diff --git a/scripts/TrajectoriesPreparation/Truncation/TDD_r2p_1_dele/ntraj5.xyz b/scripts/TrajectoriesPreparation/Truncation/TDD_r2p_1_dele/ntraj5.xyz
deleted file mode 100644
index 0da9ad5..0000000
--- a/scripts/TrajectoriesPreparation/Truncation/TDD_r2p_1_dele/ntraj5.xyz
+++ /dev/null
@@ -1,5568 +0,0 @@
-22
--388.106732820     xinge                    runpoint      149     runisomer      110     355.956
-C 2.6494481 -0.9460629 0.1303308
-H 2.1497843 -1.5983381 0.8892278
-H 3.7310613 -1.1099305 0.2920543
-C 1.7242641 -0.0541424 -1.8822016
-H 1.5267804 -0.0967776 -2.8212714
-C 2.2905142 -1.2009518 -1.3224636
-H 2.2168791 -2.1559544 -1.7141303
-C 1.7831992 0.9993303 -0.7900114
-H 1.5413145 2.0697335 -0.9495798
-C 2.2842662 0.5362681 0.2911304
-H 2.4685157 0.9619554 1.2790009
-C -1.8346404 0.3545570 1.8253658
-C -1.9563868 -0.8857519 1.2893470
-C -2.4829603 0.8227720 -0.2984820
-H -1.3743587 0.4915285 2.8741618
-H -1.9802336 -1.8941669 1.5984635
-H -2.5184189 1.2193208 -1.2227727
-C -2.0061249 1.3861862 0.8339137
-H -1.9080175 2.3977884 1.1096969
-C -2.4984163 -0.7092403 -0.1156961
-H -1.7995926 -1.0745081 -0.6635671
-H -3.5047069 -1.1996578 -0.2124277
-22
--388.120281629     xinge                    runpoint      148     runisomer      110     384.305
-C 2.6407391 -0.9562406 0.1273481
-H 2.1585383 -1.5648206 0.8903631
-H 3.6910289 -1.1274190 0.2753887
-C 1.7068921 -0.0504111 -1.8804115
-H 1.5443440 -0.0482605 -2.7953219
-C 2.2720400 -1.2041691 -1.3113530
-H 2.2536260 -2.1352593 -1.6533308
-C 1.7663340 1.0062047 -0.7904887
-H 1.5691137 2.0072331 -0.9355486
-C 2.2880894 0.5393094 0.2998618
-H 2.4458575 1.0190679 1.3134824
-C -1.8190548 0.3591355 1.8204757
-C -1.9486814 -0.8916808 1.2798172
-C -2.4766816 0.8094206 -0.3028224
-H -1.3683669 0.4642424 2.8895565
-H -1.9379165 -1.8768915 1.5478623
-H -2.5440705 1.2698988 -1.2194245
-C -1.9940546 1.4006377 0.8364221
-H -1.8748015 2.3873165 1.0619285
-C -2.4892459 -0.7196800 -0.1204367
-H -1.7597853 -1.0330528 -0.7023537
-H -3.5476695 -1.2268665 -0.1799847
-22
--388.129689256     xinge                    runpoint      147     runisomer      110     407.885
-C 2.6314424 -0.9651723 0.1240581
-H 2.1633340 -1.5346832 0.8912880
-H 3.6604881 -1.1450772 0.2600640
-C 1.6925739 -0.0485398 -1.8699460
-H 1.5406550 0.0086451 -2.8518253
-C 2.2521672 -1.2030881 -1.2990067
-H 2.2925351 -2.1520454 -1.6124357
-C 1.7491583 1.0123317 -0.7936664
-H 1.5884417 1.9654751 -0.9260209
-C 2.2931526 0.5406030 0.3117917
-H 2.4212602 1.0738680 1.3333737
-C -1.8017073 0.3620644 1.8179052
-C -1.9422595 -0.8948550 1.2690832
-C -2.4698510 0.7952656 -0.3051218
-H -1.3718904 0.4398597 2.8867370
-H -1.8908278 -1.8813916 1.5155738
-H -2.5752696 1.3309125 -1.2363849
-C -1.9832502 1.4123987 0.8380013
-H -1.8369051 2.4035541 1.0167077
-C -2.4834881 -0.7279084 -0.1224414
-H -1.6903134 -1.0148734 -0.7776841
-H -3.5710894 -1.2469050 -0.1524062
-22
--388.119237408     xinge                    runpoint      146     runisomer      110     381.539
-C 2.6212656 -0.9719484 0.1204231
-H 2.1598654 -1.5134939 0.8976924
-H 3.6473469 -1.1642042 0.2466312
-C 1.6804797 -0.0484462 -1.8546421
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-C 2.2308308 -1.1982302 -1.2858226
-H 2.3338941 -2.2017151 -1.5911374
-C 1.7327001 1.0148184 -0.7980301
-H 1.5936714 1.9733803 -0.9255627
-C 2.2989000 0.5409102 0.3261794
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-C -1.7827999 0.3631048 1.8173407
-C -1.9369104 -0.8949249 1.2572574
-C -2.4626041 0.7817548 -0.3064116
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-H -1.8386791 -1.9090181 1.5023661
-H -2.6100671 1.3905723 -1.2562452
-C -1.9738348 1.4208073 0.8382671
-H -1.7943814 2.4465527 0.9746075
-C -2.4792294 -0.7349119 -0.1236920
-H -1.6199668 -1.0088440 -0.8651860
-H -3.5698126 -1.2579701 -0.1315714
-22
--388.092057697     xinge                    runpoint      145     runisomer      110     313.684
-C 2.6103405 -0.9760643 0.1167499
-H 2.1461888 -1.5039953 0.9122579
-H 3.6523702 -1.1851804 0.2347805
-C 1.6697784 -0.0494952 -1.8386925
-H 1.5060660 0.1371579 -3.0319979
-C 2.2082793 -1.1919516 -1.2726896
-H 2.3755179 -2.2600013 -1.5827418
-C 1.7174607 1.0133216 -0.8024277
-H 1.5852794 2.0301632 -0.9343802
-C 2.3047237 0.5408933 0.3419855
-H 2.3699131 1.1567426 1.3149556
-C -1.7626977 0.3621772 1.8180625
-C -1.9322722 -0.8928909 1.2448179
-C -2.4551386 0.7701715 -0.3075547
-H -1.3990106 0.4046541 2.8375228
-H -1.7826994 -1.9467148 1.5046388
-H -2.6457973 1.4380445 -1.2657093
-C -1.9656590 1.4265628 0.8371539
-H -1.7498506 2.5013752 0.9341138
-C -2.4750346 -0.7411735 -0.1256614
-H -1.5680301 -1.0084518 -0.9463052
-H -3.5432341 -1.2599965 -0.1190405
-22
--388.066113952     xinge                    runpoint      144     runisomer      110     248.659
-C 2.5991643 -0.9775406 0.1137934
-H 2.1238476 -1.5051000 0.9326650
-H 3.6686939 -1.2070864 0.2235918
-C 1.6599369 -0.0509829 -1.8243434
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-C 2.1849874 -1.1865016 -1.2603764
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-C 1.7035186 1.0100599 -0.8061747
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-C -1.7419225 0.3593146 1.8188926
-C -1.9278211 -0.8901319 1.2323945
-C -2.4476331 0.7614074 -0.3089773
-H -1.4141674 0.3958413 2.8087876
-H -1.7259134 -1.9779159 1.5172511
-H -2.6800336 1.4662781 -1.2581531
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-C -2.4700969 -0.7467639 -0.1291075
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-H -3.4948097 -1.2545901 -0.1160256
-22
--388.059381250     xinge                    runpoint      143     runisomer      110     232.177
-C 2.5883039 -0.9767562 0.1125363
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-H 3.6861942 -1.2282056 0.2122028
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-C 1.6909201 1.0072069 -0.8087489
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-C 2.3143809 0.5414169 0.3728783
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-C -1.9229811 -0.8876720 1.2205989
-C -2.4402265 0.7559705 -0.3107674
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-H -1.6719271 -1.9907727 1.5355129
-H -2.7109734 1.4718733 -1.2319728
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-22
--388.079246857     xinge                    runpoint      142     runisomer      110     282.78
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-C 1.6414798 -0.0530341 -1.8040536
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-22
--388.115492967     xinge                    runpoint      141     runisomer      110     371.713
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-22
--388.133911590     xinge                    runpoint      140     runisomer      110     413.573
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-22
--388.106610678     xinge                    runpoint      139     runisomer      110     348.955
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-22
--388.081161384     xinge                    runpoint      138     runisomer      110     293.303
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-C -1.6212710 0.3147897 1.7901294
-C -1.8795424 -0.8866679 1.1842038
-C -2.4046032 0.7693178 -0.3096254
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-H -1.5129580 -1.7508188 1.6282609
-H -2.8456586 1.2935808 -1.0444712
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-22
--388.108482231     xinge                    runpoint      137     runisomer      110     352.149
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-C -1.6018951 0.3067942 1.7839522
-C -1.8669357 -0.8854404 1.1810395
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-H -1.4948048 -1.7026071 1.6537919
-H -2.8952654 1.2769655 -1.0712266
-C -1.9165688 1.4263382 0.7801874
-H -1.5938494 2.3790996 0.7211924
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-H -3.3652063 -1.3540345 -0.3524334
-22
--388.128046230     xinge                    runpoint      136     runisomer      110     401.016
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-H 3.5259375 -1.2771812 0.1499893
-C 1.5928846 -0.0451748 -1.7718430
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-C 2.0031005 -1.2096278 -1.2082110
-H 2.3975598 -1.9894348 -1.7338910
-C 1.6482436 1.0214582 -0.7717331
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-C 2.2957011 0.5467287 0.3753458
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-C -1.5828187 0.2999401 1.7782048
-C -1.8537364 -0.8822960 1.1781839
-C -2.3888733 0.7785432 -0.2956122
-H -1.3435764 0.4738364 2.8801666
-H -1.4727753 -1.6838124 1.6901060
-H -2.9477278 1.2671302 -1.1139789
-C -1.9115777 1.4137187 0.7699813
-H -1.5828034 2.3818572 0.7191163
-C -2.3593136 -0.7291736 -0.2026439
-H -1.9257107 -1.1658154 -1.0139599
-H -3.3738415 -1.3623999 -0.3938234
-22
--388.113785326     xinge                    runpoint      135     runisomer      110     367.986
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-H 1.9913268 -1.5588495 0.8591251
-H 3.5104082 -1.2787483 0.1521919
-C 1.5882462 -0.0461419 -1.7527175
-H 1.2777940 0.2927316 -2.7578407
-C 1.9796886 -1.2077499 -1.2031151
-H 2.3949759 -2.0063572 -1.8124077
-C 1.6501906 1.0168347 -0.7580935
-H 1.3073177 1.9237161 -1.0227409
-C 2.2860391 0.5520573 0.3662360
-H 2.3584945 1.2301922 1.2980195
-C -1.5641805 0.2945868 1.7724860
-C -1.8398729 -0.8779035 1.1757017
-C -2.3829392 0.7829762 -0.2902026
-H -1.3294315 0.4795062 2.8329218
-H -1.4488427 -1.6919479 1.7339331
-H -2.9920728 1.2561674 -1.1560168
-C -1.9063142 1.3980119 0.7607582
-H -1.5691466 2.4100969 0.7232502
-C -2.3504308 -0.7196402 -0.2068754
-H -1.9035479 -1.2405822 -1.0824690
-H -3.3703253 -1.3528350 -0.4257338
-22
--388.085336516     xinge                    runpoint      134     runisomer      110     297.841
-C 2.5092006 -0.9184362 0.2036366
-H 1.9765890 -1.5715176 0.8618355
-H 3.5124712 -1.2822178 0.1580731
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-H 1.2172310 0.2970901 -2.8438624
-C 1.9572987 -1.2056644 -1.1987718
-H 2.3869281 -2.0283484 -1.8887308
-C 1.6537110 1.0091891 -0.7434620
-H 1.2462261 1.9532796 -1.0347560
-C 2.2755016 0.5589314 0.3576962
-H 2.3814328 1.1856409 1.2995581
-C -1.5461646 0.2909289 1.7660179
-C -1.8249844 -0.8736462 1.1741069
-C -2.3795707 0.7871169 -0.2884377
-H -1.3122301 0.4827741 2.7791638
-H -1.4288007 -1.7155619 1.7763840
-H -3.0206483 1.2402972 -1.1861274
-C -1.8999077 1.3815000 0.7532264
-H -1.5589621 2.4462049 0.7339791
-C -2.3435112 -0.7113937 -0.2116399
-H -1.8703816 -1.3092067 -1.1449972
-H -3.3537742 -1.3246634 -0.4462133
-22
--388.067738064     xinge                    runpoint      133     runisomer      110     253.336
-C 2.4978761 -0.9088612 0.2149009
-H 1.9578758 -1.5860944 0.8764402
-H 3.5260888 -1.2852941 0.1676738
-C 1.5762722 -0.0444918 -1.7173730
-H 1.1662219 0.2869512 -2.9043378
-C 1.9366930 -1.2048137 -1.1958603
-H 2.3673337 -2.0426163 -1.9502730
-C 1.6572906 1.0013521 -0.7293749
-H 1.1853555 1.9913997 -1.0415180
-C 2.2647246 0.5666366 0.3506972
-H 2.4048458 1.1301968 1.2902376
-C -1.5290045 0.2889695 1.7577025
-C -1.8087776 -0.8708337 1.1738542
-C -2.3792389 0.7906060 -0.2914753
-H -1.2885291 0.4860445 2.7338009
-H -1.4178890 -1.7429830 1.8085827
-H -3.0297115 1.2189890 -1.1987224
-C -1.8916693 1.3662043 0.7479838
-H -1.5571700 2.4744785 0.7509723
-C -2.3378217 -0.7053817 -0.2179365
-H -1.8342491 -1.3610253 -1.1872893
-H -3.3252583 -1.2793225 -0.4545938
-22
--388.071609690     xinge                    runpoint      132     runisomer      110     262.712
-C 2.4863566 -0.9002951 0.2247795
-H 1.9385923 -1.5975329 0.8989413
-H 3.5422745 -1.2848298 0.1811156
-C 1.5676791 -0.0412415 -1.7043759
-H 1.1283448 0.2627382 -2.9300950
-C 1.9182597 -1.2059260 -1.1946495
-H 2.3338212 -2.0433672 -1.9897463
-C 1.6594454 0.9956306 -0.7173153
-H 1.1342257 2.0197047 -1.0373986
-C 2.2543787 0.5741823 0.3460091
-H 2.4280771 1.0710478 1.2758865
-C -1.5128879 0.2886129 1.7466044
-C -1.7912014 -0.8703686 1.1750737
-C -2.3819631 0.7931335 -0.2997093
-H -1.2549499 0.4919780 2.7105233
-H -1.4188581 -1.7662024 1.8247630
-H -3.0187710 1.1937557 -1.1926134
-C -1.8812968 1.3533965 0.7453054
-H -1.5661339 2.4854365 0.7733821
-C -2.3326979 -0.7018701 -0.2259176
-H -1.7992372 -1.3909941 -1.2039558
-H -3.2891445 -1.2209763 -0.4516602
-22
--388.093546433     xinge                    runpoint      131     runisomer      110     318.772
-C 2.4750128 -0.8935719 0.2332994
-H 1.9222228 -1.6009047 0.9249268
-H 3.5530754 -1.2782911 0.1983794
-C 1.5570141 -0.0365830 -1.6952648
-H 1.1051345 0.2265240 -2.9179787
-C 1.9021230 -1.2091655 -1.1951345
-H 2.2863983 -2.0292567 -2.0038409
-C 1.6590436 0.9934706 -0.7084334
-H 1.0986322 2.0292394 -1.0200548
-C 2.2450285 0.5804708 0.3440350
-H 2.4514640 1.0166950 1.2657837
-C -1.4977567 0.2898457 1.7327606
-C -1.7724289 -0.8727413 1.1775715
-C -2.3872489 0.7945045 -0.3126579
-H -1.2106762 0.5013158 2.7120480
-H -1.4321176 -1.7809822 1.8225032
-H -2.9906335 1.1678419 -1.1710145
-C -1.8689108 1.3436046 0.7449859
-H -1.5860481 2.4753060 0.8002278
-C -2.3271547 -0.7005831 -0.2352703
-H -1.7678692 -1.3971714 -1.1937437
-H -3.2551618 -1.1572509 -0.4399270
-22
--388.124085450     xinge                    runpoint      130     runisomer      110     395.244
-C 2.4640543 -0.8892649 0.2404520
-H 1.9111927 -1.5928783 0.9508901
-H 3.5534274 -1.2644396 0.2191850
-C 1.5442344 -0.0309374 -1.6901220
-H 1.0969813 0.1810679 -2.8679267
-C 1.8882014 -1.2142207 -1.1970896
-H 2.2267587 -2.0022525 -1.9925137
-C 1.6553852 0.9956199 -0.7034124
-H 1.0812562 2.0173703 -0.9894826
-C 2.2370309 0.5845905 0.3448509
-H 2.4760149 0.9744878 1.2692237
-C -1.4832104 0.2927767 1.7173525
-C -1.7528102 -0.8780475 1.1808963
-C -2.3940043 0.7945490 -0.3288646
-H -1.1587315 0.5121219 2.7279250
-H -1.4562528 -1.7864376 1.8023362
-H -2.9524855 1.1467091 -1.1431899
-C -1.8550000 1.3367298 0.7463634
-H -1.6154826 2.4452239 0.8306473
-C -2.3197687 -0.7008753 -0.2454365
-H -1.7421342 -1.3793566 -1.1574228
-H -3.2387603 -1.0984954 -0.4233352
-22
--388.142238977     xinge                    runpoint      129     runisomer      110     436.892
-C 2.4535408 -0.8876237 0.2461806
-H 1.9064690 -1.5722636 0.9747191
-H 3.5415201 -1.2434378 0.2430013
-C 1.5294599 -0.0248908 -1.6886389
-H 1.1028590 0.1298709 -2.7834935
-C 1.8762122 -1.2202736 -1.1999949
-H 2.1583390 -1.9682552 -1.9598056
-C 1.6482479 1.0022041 -0.7023512
-H 1.0821745 1.9860361 -0.9473687
-C 2.2305458 0.5860951 0.3484960
-H 2.5019848 0.9479210 1.2896405
-C -1.4686819 0.2974237 1.7019225
-C -1.7328108 -0.8859209 1.1844029
-C -2.4005483 0.7929734 -0.3459439
-H -1.1041753 0.5215802 2.7433032
-H -1.4883264 -1.7853260 1.7677434
-H -2.9166553 1.1385419 -1.1259954
-C -1.8403145 1.3321364 0.7484804
-H -1.6517322 2.4015267 0.8641194
-C -2.3092943 -0.7021126 -0.2558215
-H -1.7234587 -1.3390683 -1.0977391
-H -3.2538483 -1.0532112 -0.4051944
-22
--388.121908062     xinge                    runpoint      128     runisomer      110     387.557
-C 2.4434002 -0.8885666 0.2503872
-H 1.9075133 -1.5400704 0.9958282
-H 3.5187743 -1.2167569 0.2690978
-C 1.5131132 -0.0191741 -1.6897724
-H 1.1185262 0.0776853 -2.6762634
-C 1.8656630 -1.2258897 -1.2028136
-H 2.0865927 -1.9391324 -1.9160665
-C 1.6379869 1.0126258 -0.7047085
-H 1.0981954 1.9424731 -0.8970680
-C 2.2256012 0.5850564 0.3551095
-H 2.5276226 0.9362148 1.3219548
-C -1.4536635 0.3035179 1.6876899
-C -1.7129565 -0.8954177 1.1872812
-C -2.4051063 0.7894446 -0.3612848
-H -1.0517207 0.5277431 2.7467593
-H -1.5241958 -1.7848270 1.7253421
-H -2.8962258 1.1519468 -1.1382894
-C -1.8257140 1.3287028 0.7502971
-H -1.6912860 2.3564361 0.9008171
-C -2.2959208 -0.7040043 -0.2658415
-H -1.7113563 -1.2809667 -1.0212884
-H -3.2991741 -1.0226627 -0.3859317
-22
--388.095350558     xinge                    runpoint      127     runisomer      110     330.094
-C 2.4334258 -0.8917008 0.2529360
-H 1.9123437 -1.4993294 1.0151894
-H 3.4897832 -1.1870180 0.2966403
-C 1.4962490 -0.0145894 -1.6909397
-H 1.1323147 0.0307068 -2.5757612
-C 1.8559511 -1.2290434 -1.2039161
-H 2.0179793 -1.9334329 -1.8786313
-C 1.6256544 1.0253304 -0.7093735
-H 1.1210084 1.9020376 -0.8437377
-C 2.2220762 0.5818923 0.3646813
-H 2.5497532 0.9363060 1.3564180
-C -1.4377941 0.3104750 1.6753843
-C -1.6937402 -0.9050983 1.1886456
-C -2.4068878 0.7841567 -0.3736853
-H -1.0046852 0.5299558 2.7323167
-H -1.5594806 -1.7958749 1.6839101
-H -2.8937336 1.1884707 -1.1838463
-C -1.8119663 1.3250667 0.7508539
-H -1.7309783 2.3259773 0.9418448
-C -2.2816105 -0.7061619 -0.2744770
-H -1.6999319 -1.2158844 -0.9423760
-H -3.3576376 -1.0028647 -0.3645858
-22
--388.117213199     xinge                    runpoint      126     runisomer      110     375.225
-C 2.4233030 -0.8963958 0.2536716
-H 1.9178056 -1.4546059 1.0351532
-H 3.4617770 -1.1576126 0.3248209
-C 1.4807557 -0.0117272 -1.6876551
-H 1.1224141 -0.0058368 -2.5344517
-C 1.8467219 -1.2279910 -1.2018582
-H 1.9559187 -1.9673819 -1.8624045
-C 1.6129425 1.0378059 -0.7149390
-H 1.1367220 1.8889625 -0.7932158
-C 2.2196792 0.5771756 0.3768117
-H 2.5653180 0.9447787 1.3839133
-C -1.4208614 0.3174935 1.6653144
-C -1.6754842 -0.9135721 1.1878383
-C -2.4063351 0.7781040 -0.3838739
-H -0.9647661 0.5286387 2.6988534
-H -1.5912663 -1.8276981 1.6505956
-H -2.8990731 1.2391529 -1.2459436
-C -1.7995812 1.3203621 0.7494114
-H -1.7694430 2.3213207 0.9882525
-C -2.2693126 -0.7074579 -0.2798183
-H -1.6734799 -1.1628070 -0.8855645
-H -3.4098049 -0.9901905 -0.3414575
-22
--388.130828652     xinge                    runpoint      125     runisomer      110     407.756
-C 2.4127113 -0.9019512 0.2524873
-H 1.9203417 -1.4109297 1.0586298
-H 3.4426180 -1.1319106 0.3529767
-C 1.4676762 -0.0105653 -1.6776847
-H 1.0762683 -0.0319251 -2.5796273
-C 1.8381091 -1.2229176 -1.1967418
-H 1.8983117 -2.0370090 -1.8636296
-C 1.6013976 1.0478777 -0.7201462
-H 1.1339243 1.9228581 -0.7487271
-C 2.2180007 0.5715128 0.3907743
-H 2.5723671 0.9587123 1.3985581
-C -1.4028120 0.3237088 1.6574121
-C -1.6583020 -0.9203243 1.1847634
-C -2.4041705 0.7724985 -0.3930824
-H -0.9318273 0.5250665 2.6496072
-H -1.6188217 -1.8793431 1.6264984
-H -2.9007631 1.2917124 -1.3039959
-C -1.7888316 1.3149796 0.7456362
-H -1.8068306 2.3393682 1.0385237
-C -2.2616263 -0.7067202 -0.2800970
-H -1.6140055 -1.1389932 -0.8731089
-H -3.4423029 -0.9831227 -0.3182005
-22
--388.107908437     xinge                    runpoint      124     runisomer      110     354.099
-C 2.4015222 -0.9078162 0.2494677
-H 1.9173033 -1.3722963 1.0873532
-H 3.4371230 -1.1122562 0.3804577
-C 1.4554731 -0.0108490 -1.6648503
-H 1.0110246 -0.0485736 -2.6687666
-C 1.8303440 -1.2157833 -1.1897958
-H 1.8422912 -2.1204832 -1.8651563
-C 1.5912750 1.0557670 -0.7240478
-H 1.1161880 1.9958903 -0.7102779
-C 2.2165888 0.5654629 0.4056640
-H 2.5703404 0.9759221 1.3981447
-C -1.3838016 0.3283243 1.6511841
-C -1.6422327 -0.9258371 1.1797976
-C -2.4008495 0.7682944 -0.4020787
-H -0.9033870 0.5213049 2.5923803
-H -1.6421383 -1.9389760 1.6074478
-H -2.8921168 1.3366266 -1.3444408
-C -1.7799224 1.3102228 0.7396504
-H -1.8428333 2.3660616 1.0878328
-C -2.2585561 -0.7044251 -0.2758818
-H -1.5275463 -1.1408830 -0.8995406
-H -3.4484233 -0.9814774 -0.2967529
-22
--388.078096029     xinge                    runpoint      123     runisomer      110     280.247
-C 2.3899443 -0.9137118 0.2450427
-H 1.9080525 -1.3406690 1.1200906
-H 3.4441205 -1.0994999 0.4062141
-C 1.4423559 -0.0123500 -1.6533171
-H 0.9466971 -0.0555370 -2.7552685
-C 1.8234474 -1.2086624 -1.1820488
-H 1.7875389 -2.1964155 -1.8531341
-C 1.5819771 1.0633671 -0.7258080
-H 1.0963113 2.0810309 -0.6784133
-C 2.2149669 0.5594959 0.4204583
-H 2.5600580 0.9951351 1.3839630
-C -1.3642481 0.3306848 1.6456743
-C -1.6273424 -0.9309104 1.1733837
-C -2.3965540 0.7660982 -0.4111484
-H -0.8742546 0.5201274 2.5393584
-H -1.6605917 -1.9921113 1.5885971
-H -2.8707205 1.3680361 -1.3608129
-C -1.7730398 1.3073204 0.7318354
-H -1.8760282 2.3871851 1.1303443
-C -2.2580710 -0.7019979 -0.2692138
-H -1.4396021 -1.1528495 -0.9418555
-H -3.4264921 -0.9856593 -0.2787616
-22
--388.066287699     xinge                    runpoint      122     runisomer      110     249.462
-C 2.3784477 -0.9195608 0.2399823
-H 1.8939337 -1.3162431 1.1525134
-H 3.4572857 -1.0934335 0.4286145
-C 1.4273953 -0.0147176 -1.6451243
-H 0.8935274 -0.0532960 -2.8161701
-C 1.8172792 -1.2030001 -1.1740052
-H 1.7353359 -2.2512911 -1.8212964
-C 1.5730627 1.0722061 -0.7247337
-H 1.0840819 2.1551830 -0.6547047
-C 2.2126368 0.5539553 0.4340274
-H 2.5436405 1.0162240 1.3605698
-C -1.3447397 0.3303316 1.6397157
-C -1.6136948 -0.9361040 1.1658155
-C -2.3912872 0.7662081 -0.4202613
-H -0.8378390 0.5243822 2.5037672
-H -1.6730592 -2.0280539 1.5670257
-H -2.8368727 1.3830048 -1.3515403
-C -1.7683053 1.3069349 0.7226455
-H -1.9046076 2.3938123 1.1613327
-C -2.2582940 -0.7003637 -0.2616590
-H -1.3700897 -1.1639773 -0.9825594
-H -3.3790456 -0.9965562 -0.2655467
-22
--388.075186516     xinge                    runpoint      121     runisomer      110     271.221
-C 2.3675509 -0.9253290 0.2352017
-H 1.8772169 -1.2984881 1.1789493
-H 3.4687611 -1.0935030 0.4458245
-C 1.4102367 -0.0175127 -1.6409448
-H 0.8556476 -0.0430444 -2.8426225
-C 1.8116277 -1.1996219 -1.1658467
-H 1.6873421 -2.2782492 -1.7685159
-C 1.5644262 1.0828791 -0.7204222
-H 1.0840317 2.2053632 -0.6404108
-C 2.2091073 0.5490267 0.4452059
-H 2.5242101 1.0402863 1.3350481
-C -1.3256818 0.3271003 1.6325975
-C -1.6013156 -0.9416095 1.1572515
-C -2.3849283 0.7686172 -0.4291306
-H -0.7904513 0.5354119 2.4921113
-H -1.6784209 -2.0413527 1.5418881
-H -2.7929058 1.3813060 -1.3191126
-C -1.7657260 1.3091792 0.7125374
-H -1.9270210 2.3824125 1.1778215
-C -2.2578308 -0.6997864 -0.2540802
-H -1.3285872 -1.1694182 -1.0126874
-H -3.3135181 -1.0159152 -0.2581755
-22
--388.096513755     xinge                    runpoint      120     runisomer      110     325.617
-C 2.3576533 -0.9309252 0.2315333
-H 1.8600003 -1.2869735 1.1944701
-H 3.4721973 -1.0992089 0.4563549
-C 1.3908347 -0.0203045 -1.6407773
-H 0.8344933 -0.0262382 -2.8318260
-C 1.8062419 -1.1988285 -1.1576106
-H 1.6450406 -2.2751345 -1.6966951
-C 1.5561315 1.0952795 -0.7127859
-H 1.0973341 2.2260101 -0.6360093
-C 2.2039621 0.5447908 0.4529844
-H 2.5050639 1.0689650 1.3148559
-C -1.3069664 0.3211958 1.6245207
-C -1.5901718 -0.9472816 1.1477716
-C -2.3772249 0.7729310 -0.4371148
-H -0.7351371 0.5516951 2.4990897
-H -1.6758744 -2.0313855 1.5139467
-H -2.7434477 1.3663381 -1.2711276
-C -1.7651839 1.3137315 0.7019334
-H -1.9422667 2.3538781 1.1786165
-C -2.2552901 -0.7000559 -0.2469695
-H -1.3184445 -1.1674636 -1.0281829
-H -3.2435316 -1.0470178 -0.2575073
-22
--388.120776176     xinge                    runpoint      119     runisomer      110     386.093
-C 2.3489756 -0.9361816 0.2295712
-H 1.8436200 -1.2816630 1.1961215
-H 3.4640186 -1.1101781 0.4594072
-C 1.3693529 -0.0227531 -1.6442137
-H 0.8300344 -0.0044234 -2.7841270
-C 1.8008474 -1.2003865 -1.1492349
-H 1.6093597 -2.2442732 -1.6101307
-C 1.5483155 1.1088279 -0.7020160
-H 1.1231423 2.2166794 -0.6412238
-C 2.1969669 0.5413778 0.4567936
-H 2.4884212 1.1026750 1.3044214
-C -1.2881388 0.3131077 1.6162096
-C -1.5801661 -0.9526363 1.1374020
-C -2.3677523 0.7782084 -0.4430164
-H -0.6796276 0.5695787 2.5125301
-H -1.6650914 -2.0023184 1.4853685
-H -2.6961531 1.3470379 -1.2226008
-C -1.7664199 1.3198905 0.6911910
-H -1.9501172 2.3133459 1.1645497
-C -2.2491573 -0.7006495 -0.2406716
-H -1.3397393 -1.1577548 -1.0274807
-H -3.1870895 -1.0947341 -0.2642173
-22
--388.130615070     xinge                    runpoint      118     runisomer      110     407.693
-C 2.3415571 -0.9408701 0.2296130
-H 1.8284607 -1.2829126 1.1833375
-H 3.4436603 -1.1261431 0.4550035
-C 1.3461908 -0.0246490 -1.6504307
-H 0.8404123 0.0208117 -2.7036914
-C 1.7952030 -1.2033707 -1.1405097
-H 1.5799298 -2.1945013 -1.5159450
-C 1.5411775 1.1225240 -0.6885266
-H 1.1587845 2.1821213 -0.6550706
-C 2.1881288 0.5391205 0.4566908
-H 2.4746588 1.1389341 1.3029780
-C -1.2687971 0.3034316 1.6082865
-C -1.5711298 -0.9567956 1.1261008
-C -2.3559731 0.7829717 -0.4451380
-H -0.6315356 0.5851283 2.5212144
-H -1.6463187 -1.9637475 1.4597990
-H -2.6610624 1.3379211 -1.1954658
-C -1.7690118 1.3265482 0.6805391
-H -1.9514167 2.2708994 1.1390935
-C -2.2385730 -0.7010791 -0.2354530
-H -1.3900161 -1.1407248 -1.0108162
-H -3.1564740 -1.1622935 -0.2786579
-22
--388.110966995     xinge                    runpoint      117     runisomer      110     362.021
-C 2.3352491 -0.9447018 0.2316423
-H 1.8138972 -1.2914256 1.1579751
-H 3.4135712 -1.1469584 0.4440196
-C 1.3221558 -0.0259433 -1.6578523
-H 0.8596914 0.0481117 -2.6030497
-C 1.7892295 -1.2059142 -1.1310258
-H 1.5536815 -2.1447968 -1.4244972
-C 1.5350559 1.1348014 -0.6729010
-H 1.1991624 2.1346998 -0.6759784
-C 2.1776544 0.5385204 0.4532386
-H 2.4627914 1.1727585 1.3058783
-C -1.2487730 0.2927646 1.6010391
-C -1.5628319 -0.9585366 1.1137657
-C -2.3417005 0.7860056 -0.4423810
-H -0.5958648 0.5952317 2.5181943
-H -1.6202711 -1.9303609 1.4421879
-H -2.6451648 1.3500914 -1.2060744
-C -1.7723656 1.3322310 0.6700463
-H -1.9482234 2.2415648 1.1086380
-C -2.2243416 -0.7014117 -0.2314757
-H -1.4632687 -1.1180255 -0.9811168
-H -3.1475016 -1.2452652 -0.3000874
-22
--388.097853454     xinge                    runpoint      116     runisomer      110     333.05
-C 2.3297244 -0.9473253 0.2353492
-H 1.7982964 -1.3081920 1.1240610
-H 3.3791267 -1.1726720 0.4281230
-C 1.2988233 -0.0268209 -1.6634308
-H 0.8731823 0.0776811 -2.5122582
-C 1.7830944 -1.2054054 -1.1203557
-H 1.5240905 -2.1229782 -1.3469655
-C 1.5304528 1.1433877 -0.6557961
-H 1.2364343 2.0968700 -0.7024834
-C 2.1658612 0.5400427 0.4472450
-H 2.4515408 1.1987793 1.3077381
-C -1.2281292 0.2816773 1.5944671
-C -1.5550288 -0.9567502 1.1003452
-C -2.3256433 0.7874525 -0.4357366
-H -0.5747297 0.5978881 2.5007628
-H -1.5875550 -1.9168005 1.4371666
-H -2.6458654 1.3783835 -1.2480596
-C -1.7757937 1.3355379 0.6598043
-H -1.9429075 2.2407533 1.0803345
-C -2.2086619 -0.7021564 -0.2285763
-H -1.5473183 -1.0941160 -0.9469294
-H -3.1456096 -1.3317895 -0.3260322
-22
--388.116109446     xinge                    runpoint      115     runisomer      110     371.877
-C 2.3245221 -0.9483332 0.2402333
-H 1.7793006 -1.3342946 1.0869996
-H 3.3478255 -1.2035634 0.4095088
-C 1.2785484 -0.0278295 -1.6626920
-H 0.8566460 0.1136825 -2.4792574
-C 1.7768666 -1.2002323 -1.1086137
-H 1.4857240 -2.1463164 -1.2883906
-C 1.5277754 1.1459794 -0.6378324
-H 1.2630388 2.0941199 -0.7345056
-C 2.1531404 0.5439265 0.4396004
-H 2.4400722 1.2131219 1.3046741
-C -1.2071174 0.2707051 1.5883595
-C -1.5475178 -0.9513275 1.0860830
-C -2.3090804 0.7882686 -0.4276347
-H -0.5675699 0.5922808 2.4698951
-H -1.5481541 -1.9274906 1.4456544
-H -2.6546239 1.4074280 -1.3002215
-C -1.7787043 1.3360673 0.6503552
-H -1.9360518 2.2736976 1.0568943
-C -2.1942798 -0.7034582 -0.2258083
-H -1.6212938 -1.0785921 -0.9267428
-H -3.1387319 -1.4094415 -0.3530004
-22
--388.119895496     xinge                    runpoint      114     runisomer      110     380.931
-C 2.3191838 -0.9473618 0.2458062
-H 1.7547541 -1.3703373 1.0518927
-H 3.3268315 -1.2398418 0.3903380
-C 1.2623216 -0.0293629 -1.6539867
-H 0.8008190 0.1593429 -2.5205692
-C 1.7699936 -1.1915606 -1.0965622
-H 1.4414979 -2.2015066 -1.2455508
-C 1.5267376 1.1422391 -0.6197236
-H 1.2783921 2.1319561 -0.7722000
-C 2.1399720 0.5500573 0.4312737
-H 2.4282322 1.2142110 1.2950988
-C -1.1861780 0.2603220 1.5822837
-C -1.5400770 -0.9434897 1.0716257
-C -2.2932231 0.7890780 -0.4203973
-H -0.5710133 0.5790368 2.4303021
-H -1.5021408 -1.9527664 1.4631979
-H -2.6639821 1.4248753 -1.3442733
-C -1.7806864 1.3348646 0.6428314
-H -1.9257461 2.3300447 1.0345170
-C -2.1836444 -0.7048802 -0.2216540
-H -1.6620940 -1.0840198 -0.9451991
-H -3.1213432 -1.4695023 -0.3775691
-22
--388.096798308     xinge                    runpoint      113     runisomer      110     325.967
-C 2.3134363 -0.9442928 0.2518133
-H 1.7241738 -1.4154339 1.0214535
-H 3.3192702 -1.2807914 0.3721058
-C 1.2484330 -0.0307899 -1.6407666
-H 0.7269339 0.2071907 -2.5946062
-C 1.7616327 -1.1818936 -1.0849522
-H 1.3993879 -2.2615025 -1.2139200
-C 1.5263336 1.1343696 -0.6026633
-H 1.2887660 2.1892122 -0.8122784
-C 2.1269502 0.5579131 0.4233420
-H 2.4165881 1.2029001 1.2798608
-C -1.1659721 0.2508809 1.5755355
-C -1.5323784 -0.9350181 1.0577980
-C -2.2789970 0.7899514 -0.4157058
-H -0.5785241 0.5605989 2.3908758
-H -1.4507604 -1.9773876 1.4826981
-H -2.6694665 1.4245342 -1.3697637
-C -1.7813938 1.3336540 0.6384789
-H -1.9095947 2.3921599 1.0074840
-C -2.1773118 -0.7065247 -0.2161501
-H -1.6652340 -1.1122715 -1.0074203
-H -3.0926579 -1.5071108 -0.3969242
-22
--388.073676930     xinge                    runpoint      112     runisomer      110     268.555
-C 2.3072686 -0.9394187 0.2582948
-H 1.6897307 -1.4664258 0.9951535
-H 3.3222341 -1.3238917 0.3555079
-C 1.2350784 -0.0312432 -1.6264381
-H 0.6564598 0.2477467 -2.6615321
-C 1.7511863 -1.1731871 -1.0742456
-H 1.3657821 -2.3063179 -1.1910919
-C 1.5254308 1.1251344 -0.5882542
-H 1.3001018 2.2406892 -0.8490270
-C 2.1147444 0.5666038 0.4169162
-H 2.4064518 1.1823831 1.2622640
-C -1.1473186 0.2426008 1.5671966
-C -1.5240095 -0.9274563 1.0453217
-C -2.2670141 0.7906512 -0.4145824
-H -0.5811611 0.5409748 2.3637545
-H -1.3963089 -1.9893202 1.4978433
-H -2.6689180 1.4045977 -1.3722660
-C -1.7804936 1.3338879 0.6381432
-H -1.8863569 2.4449308 0.9724004
-C -2.1740381 -0.7094672 -0.2116340
-H -1.6459023 -1.1504611 -1.0899548
-H -3.0543382 -1.5202292 -0.4090864
-22
--388.068877159     xinge                    runpoint      111     runisomer      110     255.054
-C 2.3008247 -0.9334064 0.2654315
-H 1.6556516 -1.5182114 0.9705210
-H 3.3287622 -1.3650213 0.3408861
-C 1.2213337 -0.0302123 -1.6126894
-H 0.6001747 0.2757890 -2.7023064
-C 1.7383794 -1.1665320 -1.0646908
-H 1.3440406 -2.3257251 -1.1761321
-C 1.5230858 1.1166084 -0.5781138
-H 1.3152043 2.2705889 -0.8775246
-C 2.1040050 0.5750016 0.4129884
-H 2.3998581 1.1578192 1.2478521
-C -1.1308737 0.2357193 1.5565603
-C -1.5145737 -0.9218631 1.0346627
-C -2.2575334 0.7908401 -0.4173383
-H -0.5714294 0.5236913 2.3591593
-H -1.3413779 -1.9821997 1.5045041
-H -2.6619199 1.3662730 -1.3517923
-C -1.7777472 1.3363714 0.6420321
-H -1.8560293 2.4789532 0.9288456
-C -2.1725397 -0.7145631 -0.2104008
-H -1.6184553 -1.1854905 -1.1678738
-H -3.0095570 -1.5092352 -0.4131632
-22
--388.078745896     xinge                    runpoint      110     runisomer      110     279.079
-C 2.2942286 -0.9270688 0.2733276
-H 1.6265239 -1.5651187 0.9452583
-H 3.3316146 -1.3996781 0.3286528
-C 1.2068203 -0.0274942 -1.6002149
-H 0.5624185 0.2892665 -2.7098362
-C 1.7231651 -1.1623964 -1.0563948
-H 1.3353308 -2.3159826 -1.1687604
-C 1.5186302 1.1100833 -0.5735247
-H 1.3345632 2.2719387 -0.8947454
-C 2.0952460 0.5819858 0.4122701
-H 2.3991848 1.1351764 1.2431593
-C -1.1166701 0.2307305 1.5437758
-C -1.5037777 -0.9188396 1.0259699
-C -2.2504057 0.7901322 -0.4234410
-H -0.5487283 0.5088557 2.3776428
-H -1.2882316 -1.9547264 1.5008154
-H -2.6500598 1.3138220 -1.3131702
-C -1.7730900 1.3412436 0.6496924
-H -1.8193663 2.4901025 0.8785753
-C -2.1718786 -0.7218839 -0.2135857
-H -1.5904598 -1.2102672 -1.2271887
-H -2.9637955 -1.4777758 -0.4096881
-22
--388.094500318     xinge                    runpoint      109     runisomer      110     320.388
-C 2.2875054 -0.9211422 0.2819029
-H 1.6058343 -1.6023190 0.9185186
-H 3.3257584 -1.4241741 0.3193691
-C 1.1914039 -0.0230803 -1.5892773
-H 0.5446476 0.2876857 -2.6822386
-C 1.7056582 -1.1607689 -1.0493595
-H 1.3392050 -2.2779158 -1.1690462
-C 1.5117621 1.1061546 -0.5751438
-H 1.3573431 2.2437369 -0.8994899
-C 2.0887574 0.5867678 0.4151382
-H 2.4061507 1.1191000 1.2528276
-C -1.1041132 0.2283496 1.5298984
-C -1.4914992 -0.9185371 1.0190701
-C -2.2450156 0.7879838 -0.4313508
-H -0.5195665 0.4933010 2.4092239
-H -1.2383344 -1.9101233 1.4871183
-H -2.6381339 1.2557063 -1.2683396
-C -1.7666410 1.3480637 0.6601208
-H -1.7774605 2.4790066 0.8247596
-C -2.1710078 -0.7307376 -0.2213612
-H -1.5655039 -1.2220084 -1.2619268
-H -2.9268180 -1.4345786 -0.4010074
-22
--388.114542444     xinge                    runpoint      108     runisomer      110     369.986
-C 2.2805768 -0.9161467 0.2908998
-H 1.5952755 -1.6266655 0.8911288
-H 3.3091115 -1.4362491 0.3136264
-C 1.1750976 -0.0171121 -1.5798964
-H 0.5466532 0.2714615 -2.6205751
-C 1.6861346 -1.1611050 -1.0434905
-H 1.3534435 -2.2175048 -1.1774570
-C 1.5026350 1.1046899 -0.5827921
-H 1.3817796 2.1902871 -0.8924720
-C 2.0845896 0.5891397 0.4216893
-H 2.4206046 1.1109527 1.2765048
-C -1.0924641 0.2291751 1.5162127
-C -1.4778216 -0.9205621 1.0134914
-C -2.2402683 0.7835960 -0.4385498
-H -0.4921982 0.4736915 2.4407518
-H -1.1917185 -1.8564967 1.4662320
-H -2.6353092 1.2049798 -1.2379275
-C -1.7586446 1.3558790 0.6719958
-H -1.7314124 2.4513671 0.7713968
-C -2.1684534 -0.7398282 -0.2333028
-H -1.5457050 -1.2201038 -1.2700300
-H -2.9136749 -1.3939739 -0.3911292
-22
--388.124900132     xinge                    runpoint      107     runisomer      110     395.036
-C 2.2732885 -0.9123360 0.2999378
-H 1.5945715 -1.6370679 0.8653161
-H 3.2825666 -1.4353099 0.3119125
-C 1.1581027 -0.0099019 -1.5717839
-H 0.5659271 0.2421719 -2.5298180
-C 1.6650989 -1.1620756 -1.0385647
-H 1.3732949 -2.1488287 -1.1953098
-C 1.4918535 1.1046572 -0.5953917
-H 1.4052333 2.1233459 -0.8769913
-C 2.0825815 0.5894508 0.4317576
-H 2.4402781 1.1088479 1.3085947
-C -1.0812007 0.2334439 1.5036977
-C -1.4630645 -0.9238989 1.0085142
-C -2.2349815 0.7763007 -0.4424928
-H -0.4726040 0.4485234 2.4619558
-H -1.1461925 -1.8071551 1.4437130
-H -2.6516179 1.1738680 -1.2426439
-C -1.7494100 1.3632998 0.6839689
-H -1.6819230 2.4184483 0.7225099
-C -2.1627368 -0.7479063 -0.2487769
-H -1.5327483 -1.2050833 -1.2513801
-H -2.9387729 -1.3694369 -0.3835923
-22
--388.119409552     xinge                    runpoint      106     runisomer      110     385.106
-C 2.2654127 -0.9096666 0.3085640
-H 1.6014810 -1.6346456 0.8443841
-H 3.2499482 -1.4225714 0.3145074
-C 1.1410398 -0.0020095 -1.5639712
-H 0.5946657 0.2037529 -2.4235719
-C 1.6433120 -1.1613941 -1.0341510
-H 1.3912267 -2.0964998 -1.2257156
-C 1.4803301 1.1039339 -0.6110952
-H 1.4244345 2.0657138 -0.8597648
-C 2.0823827 0.5883484 0.4448717
-H 2.4618155 1.1094859 1.3412271
-C -1.0700865 0.2409850 1.4928940
-C -1.4477282 -0.9271383 1.0033423
-C -2.2288526 0.7664299 -0.4425508
-H -0.4636649 0.4182333 2.4670612
-H -1.0974352 -1.7777236 1.4265645
-H -2.6873328 1.1631114 -1.2824680
-C -1.7392744 1.3687467 0.6949434
-H -1.6288863 2.3951237 0.6809865
-C -2.1536309 -0.7548397 -0.2672450
-H -1.5277531 -1.1785393 -1.2078377
-H -3.0015415 -1.3612612 -0.3784039
-22
--388.121602170     xinge                    runpoint      105     runisomer      110     388.571
-C 2.2566662 -0.9077916 0.3162984
-H 1.6119540 -1.6227443 0.8324056
-H 3.2178718 -1.4010789 0.3213829
-C 1.1254183 0.0056649 -1.5541009
-H 0.6138608 0.1641950 -2.3327965
-C 1.6215121 -1.1567171 -1.0296420
-H 1.4005017 -2.0859928 -1.2731842
-C 1.4690089 1.0998003 -0.6277126
-H 1.4367425 2.0473476 -0.8492360
-C 2.0835285 0.5864976 0.4602858
-H 2.4820523 1.1099262 1.3674699
-C -1.0591068 0.2512718 1.4839612
-C -1.4322403 -0.9292511 0.9974809
-C -2.2226259 0.7551925 -0.4401025
-H -0.4655475 0.3847047 2.4545104
-H -1.0419992 -1.7773461 1.4189206
-H -2.7312055 1.1631977 -1.3362163
-C -1.7285681 1.3710938 0.7041842
-H -1.5716675 2.3925555 0.6478598
-C -2.1425153 -0.7614437 -0.2880390
-H -1.5299224 -1.1439853 -1.1452360
-H -3.0838497 -1.3576191 -0.3732898
-22
--388.120964890     xinge                    runpoint      104     runisomer      110     384.498
-C 2.2467510 -0.9061232 0.3226938
-H 1.6207743 -1.6064427 0.8337363
-H 3.1947185 -1.3752087 0.3321693
-C 1.1135138 0.0121477 -1.5387540
-H 0.5941750 0.1331283 -2.3026996
-C 1.5998897 -1.1479795 -1.0247338
-H 1.4017109 -2.1177775 -1.3378467
-C 1.4585943 1.0911712 -0.6435065
-H 1.4417048 2.0808295 -0.8488828
-C 2.0855136 0.5844231 0.4771108
-H 2.4987549 1.1084184 1.3829694
-C -1.0484268 0.2635105 1.4767195
-C -1.4166075 -0.9302794 0.9910358
-C -2.2171827 0.7437637 -0.4367331
-H -0.4759507 0.3507935 2.4268386
-H -0.9815712 -1.8012210 1.4182935
-H -2.7709484 1.1649071 -1.3824058
-C -1.7175048 1.3703552 0.7112041
-H -1.5107266 2.4099124 0.6231813
-C -2.1314541 -0.7681998 -0.3097552
-H -1.5334195 -1.1086024 -1.0773749
-H -3.1642800 -1.3474324 -0.3671594
-22
--388.102996042     xinge                    runpoint      103     runisomer      110     341.84
-C 2.2354819 -0.9040829 0.3274362
-H 1.6231781 -1.5909513 0.8519569
-H 3.1876640 -1.3491142 0.3462137
-C 1.1054975 0.0173102 -1.5178656
-H 0.5293321 0.1111382 -2.3416339
-C 1.5782965 -1.1376079 -1.0197255
-H 1.4006566 -2.1662404 -1.4114518
-C 1.4495948 1.0800735 -0.6574443
-H 1.4401739 2.1451942 -0.8547739
-C 2.0878432 0.5824582 0.4944054
-H 2.5109028 1.1046012 1.3863719
-C -1.0383794 0.2767424 1.4706383
-C -1.4004782 -0.9309735 0.9844756
-C -2.2130588 0.7329424 -0.4334210
-H -0.4900189 0.3198320 2.3910393
-H -0.9223670 -1.8354629 1.4180777
-H -2.7987048 1.1630744 -1.4082831
-C -1.7060990 1.3675289 0.7156048
-H -1.4488344 2.4358023 0.6073060
-C -2.1227607 -0.7746722 -0.3299397
-H -1.5236036 -1.0843951 -1.0290083
-H -3.2273291 -1.3256131 -0.3607408
-22
--388.085698198     xinge                    runpoint      102     runisomer      110     297.825
-C 2.2229323 -0.9014798 0.3304660
-H 1.6172101 -1.5790613 0.8881762
-H 3.1984915 -1.3247200 0.3626759
-C 1.0984769 0.0215758 -1.4958405
-H 0.4476877 0.0926182 -2.4078542
-C 1.5567943 -1.1282864 -1.0150367
-H 1.4014565 -2.2059196 -1.4832021
-C 1.4424801 1.0696094 -0.6686290
-H 1.4328058 2.2100609 -0.8620854
-C 2.0900126 0.5807662 0.5111735
-H 2.5188096 1.0995086 1.3792905
-C -1.0294418 0.2899711 1.4648505
-C -1.3834825 -0.9320355 0.9782130
-C -2.2104624 0.7232230 -0.4306462
-H -0.5006026 0.2949282 2.3582708
-H -0.8709588 -1.8666728 1.4123777
-H -2.8106646 1.1556083 -1.4082391
-C -1.6942416 1.3638196 0.7170606
-H -1.3901646 2.4570620 0.6007938
-C -2.1184640 -0.7800506 -0.3461032
-H -1.4831306 -1.0829266 -1.0246216
-H -3.2639336 -1.2916038 -0.3555985
-22
--388.076818908     xinge                    runpoint      101     runisomer      110     275.384
-C 2.2094498 -0.8986654 0.3320761
-H 1.6050035 -1.5696231 0.9397043
-H 3.2219193 -1.3012339 0.3804950
-C 1.0898512 0.0250479 -1.4765525
-H 0.3741486 0.0754777 -2.4662632
-C 1.5356560 -1.1218685 -1.0108824
-H 1.4053335 -2.2223450 -1.5447681
-C 1.4376512 1.0621849 -0.6761217
-H 1.4201469 2.2550518 -0.8683192
-C 2.0915037 0.5793584 0.5263656
-H 2.5241240 1.0954762 1.3659777
-C -1.0220735 0.3023054 1.4584469
-C -1.3654385 -0.9338144 0.9724340
-C -2.2093744 0.7149048 -0.4285812
-H -0.5003370 0.2782317 2.3403961
-H -0.8318375 -1.8861147 1.3979592
-H -2.8058456 1.1423384 -1.3813000
-C -1.6818257 1.3601302 0.7153618
-H -1.3387216 2.4644836 0.6037519
-C -2.1185100 -0.7843406 -0.3580145
-H -1.4150406 -1.1032863 -1.0618592
-H -3.2699767 -1.2473476 -0.3532455
-22
--388.079140509     xinge                    runpoint      100     runisomer      110     280.141
-C 2.1955076 -0.8962918 0.3328595
-H 1.5915331 -1.5587165 1.0005577
-H 3.2485056 -1.2767022 0.3983759
-C 1.0782438 0.0276139 -1.4620591
-H 0.3205297 0.0601543 -2.5008554
-C 1.5151903 -1.1194089 -1.0073033
-H 1.4119959 -2.2097171 -1.5908453
-C 1.4353746 1.0592713 -0.6791395
-H 1.4029032 2.2703661 -0.8725396
-C 2.0918084 0.5781341 0.5389425
-H 2.5294670 1.0956399 1.3523094
-C -1.0163735 0.3130016 1.4510649
-C -1.3463653 -0.9363431 0.9671009
-C -2.2095682 0.7081159 -0.4271356
-H -0.4858262 0.2708884 2.3428508
-H -0.8070729 -1.8897047 1.3740284
-H -2.7858101 1.1247532 -1.3304626
-C -1.6688106 1.3569583 0.7104220
-H -1.2974876 2.4538839 0.6155832
-C -2.1208762 -0.7882416 -0.3672435
-H -1.3423119 -1.1344138 -1.1171116
-H -3.2455518 -1.1963763 -0.3547938
-22
--388.085743886     xinge                    runpoint      99     runisomer      110     295.924
-C 2.1815396 -0.8949542 0.3335270
-H 1.5820855 -1.5422280 1.0634838
-H 3.2690254 -1.2497458 0.4149411
-C 1.0631036 0.0291827 -1.4531808
-H 0.2913153 0.0476697 -2.5059542
-C 1.4956313 -1.1213054 -1.0042610
-H 1.4205614 -2.1677239 -1.6184975
-C 1.4357364 1.0614955 -0.6772489
-H 1.3819675 2.2531649 -0.8744052
-C 2.0905109 0.5769955 0.5480554
-H 2.5373743 1.1026634 1.3435830
-C -1.0118934 0.3214243 1.4432268
-C -1.3264598 -0.9394039 0.9620002
-C -2.2105243 0.7027544 -0.4258295
-H -0.4600797 0.2736868 2.3605260
-H -0.7964508 -1.8773839 1.3417100
-H -2.7556043 1.1066749 -1.2640530
-C -1.6552476 1.3544275 0.7022657
-H -1.2681150 2.4256903 0.6350384
-C -2.1234163 -0.7921785 -0.3750592
-H -1.2849594 -1.1664872 -1.1705345
-H -3.1958193 -1.1439048 -0.3609364
-22
--388.090507094     xinge                    runpoint      98     runisomer      110     308.956
-C 2.1678685 -0.8949904 0.3347133
-H 1.5805033 -1.5175933 1.1219253
-H 3.2770238 -1.2202250 0.4289480
-C 1.0444149 0.0297836 -1.4499116
-H 0.2876634 0.0390586 -2.4804610
-C 1.4771055 -1.1272890 -1.0016463
-H 1.4299074 -2.1006949 -1.6271781
-C 1.4386061 1.0686333 -0.6704368
-H 1.3583566 2.2060871 -0.8738434
-C 2.0874116 0.5760104 0.5532587
-H 2.5487717 1.1169917 1.3418488
-C -1.0078737 0.3270354 1.4359387
-C -1.3061120 -0.9424990 0.9567893
-C -2.2112835 0.6983738 -0.4235660
-H -0.4299375 0.2871921 2.3822123
-H -0.7972968 -1.8532770 1.3038811
-H -2.7255137 1.0955961 -1.1981896
-C -1.6412893 1.3522763 0.6910325
-H -1.2506416 2.3848812 0.6603616
-C -2.1241651 -0.7960158 -0.3820116
-H -1.2535100 -1.1937917 -1.2115076
-H -3.1337528 -1.0974301 -0.3719309
-22
--388.096965954     xinge                    runpoint      97     runisomer      110     324.675
-C 2.1546864 -0.8964627 0.3368678
-H 1.5886020 -1.4842406 1.1711013
-H 3.2695115 -1.1891360 0.4394402
-C 1.0226019 0.0295589 -1.4515756
-H 0.3084423 0.0352768 -2.4263710
-C 1.4596426 -1.1362876 -0.9991432
-H 1.4388137 -2.0192224 -1.6202257
-C 1.4436580 1.0794911 -0.6590502
-H 1.3329423 2.1386883 -0.8713618
-C 2.0825822 0.5754867 0.5545946
-H 2.5621991 1.1360660 1.3449475
-C -1.0036113 0.3294604 1.4301000
-C -1.2859298 -0.9447766 0.9510238
-C -2.2105262 0.6942070 -0.4187605
-H -0.4020427 0.3112630 2.3973685
-H -0.8040567 -1.8264563 1.2651858
-H -2.7103369 1.1024237 -1.1552156
-C -1.6271929 1.3498146 0.6769902
-H -1.2431407 2.3412880 0.6895842
-C -2.1208624 -0.7991821 -0.3882733
-H -1.2521236 -1.2133488 -1.2352224
-H -3.0824690 -1.0666886 -0.3875866
-22
--388.102883440     xinge                    runpoint      96     runisomer      110     340.194
-C 2.1420516 -0.8992022 0.3402100
-H 1.6062201 -1.4434166 1.2084374
-H 3.2469645 -1.1583332 0.4458028
-C 0.9985926 0.0286903 -1.4567822
-H 0.3487425 0.0371893 -2.3507781
-C 1.4431765 -1.1462248 -0.9959409
-H 1.4462724 -1.9432730 -1.6080095
-C 1.4504665 1.0917489 -0.6436041
-H 1.3056175 2.0708819 -0.8690522
-C 2.0762953 0.5758939 0.5524467
-H 2.5745767 1.1553896 1.3482332
-C -0.9986165 0.3285409 1.4262394
-C -1.2666918 -0.9451020 0.9442240
-C -2.2074358 0.6897710 -0.4106361
-H -0.3809049 0.3448209 2.3992239
-H -0.8088012 -1.8103222 1.2314403
-H -2.7195888 1.1341715 -1.1487866
-C -1.6132838 1.3460119 0.6605327
-H -1.2419373 2.3085231 0.7210896
-C -2.1113676 -0.8010565 -0.3938662
-H -1.2813038 -1.2236361 -1.2400353
-H -3.0672926 -1.0604322 -0.4074448
-22
--388.110851147     xinge                    runpoint      95     runisomer      110     362.091
-C 2.1298773 -0.9028339 0.3447088
-H 1.6313825 -1.3979249 1.2338197
-H 3.2133349 -1.1302847 0.4477538
-C 0.9741012 0.0273138 -1.4630690
-H 0.3953601 0.0455908 -2.2721548
-C 1.4275158 -1.1542646 -0.9906302
-H 1.4522319 -1.9006604 -1.6088365
-C 1.4586650 1.1022496 -0.6245943
-H 1.2740873 2.0319779 -0.8714074
-C 2.0689106 0.5776757 0.5473435
-H 2.5827084 1.1704574 1.3471764
-C -0.9926307 0.3243651 1.4245064
-C -1.2490448 -0.9425790 0.9360642
-C -2.2026374 0.6856467 -0.4005056
-H -0.3686442 0.3859894 2.3850419
-H -0.8046270 -1.8168075 1.2073268
-H -2.7468565 1.1844662 -1.1690703
-C -1.5997724 1.3399681 0.6421802
-H -1.2436275 2.2986058 0.7540930
-C -2.0955567 -0.8015600 -0.3987360
-H -1.3385446 -1.2241969 -1.2267965
-H -3.0924871 -1.0798743 -0.4306665
-22
--388.122460689     xinge                    runpoint      94     runisomer      110     386.939
-C 2.1179248 -0.9068030 0.3500919
-H 1.6604554 -1.3518876 1.2498706
-H 3.1759575 -1.1078093 0.4452659
-C 0.9519513 0.0254469 -1.4664229
-H 0.4216787 0.0616484 -2.2280505
-C 1.4123432 -1.1585133 -0.9822830
-H 1.4578177 -1.9085970 -1.6359431
-C 1.4678442 1.1088010 -0.6027029
-H 1.2355844 2.0418337 -0.8820258
-C 2.0608181 0.5810863 0.5398844
-H 2.5843657 1.1781382 1.3389737
-C -0.9856003 0.3172713 1.4247164
-C -1.2330750 -0.9373913 0.9265981
-C -2.1975294 0.6829598 -0.3906886
-H -0.3650905 0.4323910 2.3558222
-H -0.7906776 -1.8467943 1.1934818
-H -2.7778621 1.2391009 -1.1956032
-C -1.5864996 1.3316479 0.6226177
-H -1.2481828 2.3136600 0.7878801
-C -2.0758249 -0.8011547 -0.4027005
-H -1.4171724 -1.2163512 -1.2001759
-H -3.1363748 -1.1176775 -0.4551222
-22
--388.111564047     xinge                    runpoint      93     runisomer      110     362.115
-C 2.1058743 -0.9104347 0.3558825
-H 1.6885426 -1.3102892 1.2619346
-H 3.1444286 -1.0936031 0.4384169
-C 0.9347482 0.0229710 -1.4630623
-H 0.4024358 0.0874449 -2.2555990
-C 1.3974046 -1.1597076 -0.9719207
-H 1.4633157 -1.9549207 -1.6797103
-C 1.4770668 1.1121299 -0.5793628
-H 1.1929239 2.0892074 -0.8969905
-C 2.0524454 0.5860707 0.5307799
-H 2.5787767 1.1772324 1.3230981
-C -0.9776779 0.3078115 1.4263656
-C -1.2183070 -0.9309029 0.9162026
-C -2.1933235 0.6824755 -0.3831099
-H -0.3677128 0.4815781 2.3162460
-H -0.7722505 -1.8888067 1.1867243
-H -2.8017156 1.2862381 -1.2134002
-C -1.5729511 1.3220464 0.6027744
-H -1.2590472 2.3441214 0.8203141
-C -2.0553373 -0.8001169 -0.4051017
-H -1.5040567 -1.2052641 -1.1722205
-H -3.1745303 -1.1642831 -0.4775278
-22
--388.089910263     xinge                    runpoint      92     runisomer      110     309.491
-C 2.0935003 -0.9130918 0.3615156
-H 1.7105946 -1.2779457 1.2768443
-H 3.1272888 -1.0895114 0.4271786
-C 0.9217218 0.0200137 -1.4540876
-H 0.3505055 0.1224300 -2.3373554
-C 1.3826357 -1.1598514 -0.9614449
-H 1.4672527 -2.0146617 -1.7194264
-C 1.4849268 1.1145598 -0.5565572
-H 1.1538884 2.1473713 -0.9075127
-C 2.0442787 0.5922252 0.5208983
-H 2.5667939 1.1685429 1.3014179
-C -0.9692217 0.2966613 1.4286672
-C -1.2041267 -0.9248501 0.9052932
-C -2.1908381 0.6844083 -0.3790528
-H -0.3716633 0.5316326 2.2743627
-H -0.7558991 -1.9280812 1.1830213
-H -2.8128362 1.3188922 -1.2151410
-C -1.5585532 1.3125453 0.5837337
-H -1.2798254 2.3760553 0.8479502
-C -2.0369748 -0.7980182 -0.4044089
-H -1.5796846 -1.2019090 -1.1654376
-H -3.1924979 -1.2120598 -0.4945067
-22
--388.078849570     xinge                    runpoint      91     runisomer      110     280.334
-C 2.0809076 -0.9143704 0.3665822
-H 1.7231696 -1.2580090 1.2997178
-H 3.1273577 -1.0958572 0.4113147
-C 0.9105540 0.0171336 -1.4431322
-H 0.2955648 0.1615226 -2.4284205
-C 1.3680551 -1.1605087 -0.9521818
-H 1.4677834 -2.0692246 -1.7402946
-C 1.4900437 1.1180590 -0.5362486
-H 1.1253438 2.1960885 -0.9067517
-C 2.0368347 0.5988107 0.5111992
-H 2.5509191 1.1547656 1.2781593
-C -0.9606912 0.2845100 1.4307164
-C -1.1900711 -0.9206719 0.8941527
-C -2.1905701 0.6886042 -0.3792768
-H -0.3709495 0.5815654 2.2396014
-H -0.7461239 -1.9537080 1.1793960
-H -2.8093449 1.3337255 -1.1986067
-C -1.5429244 1.3042830 0.5665191
-H -1.3119407 2.3980923 0.8674522
-C -2.0225403 -0.7942108 -0.3991196
-H -1.6290130 -1.2172139 -1.2015450
-H -3.1846546 -1.2557833 -0.5030964
-22
--388.078370446     xinge                    runpoint      90     runisomer      110     278.857
-C 2.0685753 -0.9142103 0.3710712
-H 1.7257547 -1.2509137 1.3305222
-H 3.1398757 -1.1113420 0.3907023
-C 0.8998985 0.0149103 -1.4325230
-H 0.2548942 0.1994846 -2.5006129
-C 1.3536809 -1.1625387 -0.9447435
-H 1.4635104 -2.1084662 -1.7354490
-C 1.4912912 1.1238632 -0.5201404
-H 1.1111757 2.2248780 -0.8914419
-C 2.0305861 0.6048599 0.5026003
-H 2.5349976 1.1400366 1.2593970
-C -0.9523895 0.2720650 1.4318585
-C -1.1758733 -0.9193199 0.8829523
-C -2.1926938 0.6947334 -0.3840207
-H -0.3613830 0.6305181 2.2185017
-H -0.7449453 -1.9601725 1.1741911
-H -2.7920767 1.3301508 -1.1651327
-C -1.5259602 1.2979143 0.5518837
-H -1.3545001 2.4036309 0.8765990
-C -2.0119237 -0.7891489 -0.3900794
-H -1.6551608 -1.2476049 -1.2744262
-H -3.1505354 -1.2920265 -0.5008342
-22
--388.085365201     xinge                    runpoint      89     runisomer      110     295.716
-C 2.0571190 -0.9128391 0.3753414
-H 1.7204221 -1.2547177 1.3638493
-H 3.1556097 -1.1336016 0.3658537
-C 0.8892748 0.0137521 -1.4232841
-H 0.2350284 0.2327128 -2.5418843
-C 1.3395212 -1.1662885 -0.9392860
-H 1.4535373 -2.1276939 -1.7030766
-C 1.4878764 1.1326299 -0.5095024
-H 1.1127858 2.2297620 -0.8609718
-C 2.0259006 0.6093955 0.4958391
-H 2.5231507 1.1287203 1.2514473
-C -0.9442417 0.2601371 1.4319870
-C -1.1614324 -0.9212407 0.8717869
-C -2.1969436 0.7023010 -0.3928826
-H -0.3433084 0.6759380 2.2112338
-H -0.7523230 -1.9468478 1.1668756
-H -2.7649435 1.3107929 -1.1199550
-C -1.5078475 1.2935795 0.5401906
-H -1.4049874 2.3907046 0.8746437
-C -2.0041826 -0.7841065 -0.3799173
-H -1.6690126 -1.2788265 -1.3569177
-H -3.0924974 -1.3187606 -0.4859465
-22
--388.092480050     xinge                    runpoint      88     runisomer      110     313.605
-C 2.0470376 -0.9106142 0.3798376
-H 1.7103120 -1.2663948 1.3921177
-H 3.1654656 -1.1599664 0.3380629
-C 0.8785876 0.0139114 -1.4158170
-H 0.2375563 0.2588653 -2.5480042
-C 1.3255703 -1.1717115 -0.9356550
-H 1.4373792 -2.1259405 -1.6446877
-C 1.4794559 1.1444416 -0.5049369
-H 1.1295431 2.2114476 -0.8167551
-C 2.0230344 0.6117517 0.4914096
-H 2.5179013 1.1234867 1.2580451
-C -0.9358585 0.2496147 1.4314129
-C -1.1467941 -0.9263214 0.8606771
-C -2.2024188 0.7104654 -0.4046344
-H -0.3209847 0.7130833 2.2128552
-H -0.7663280 -1.9179413 1.1580985
-H -2.7366196 1.2834626 -1.0742041
-C -1.4890420 1.2909318 0.5313689
-H -1.4599709 2.3617802 0.8624957
-C -1.9985886 -0.7799742 -0.3707975
-H -1.6769542 -1.2998399 -1.4270257
-H -3.0154077 -1.3355740 -0.4576830
-22
--388.096642703     xinge                    runpoint      87     runisomer      110     324.496
-C 2.0385992 -0.9078956 0.3848452
-H 1.6983488 -1.2829537 1.4088977
-H 3.1631486 -1.1879936 0.3091195
-C 0.8679069 0.0155179 -1.4102533
-H 0.2618428 0.2763522 -2.5183622
-C 1.3117968 -1.1783111 -0.9333833
-H 1.4150095 -2.1064141 -1.5651914
-C 1.4662800 1.1585871 -0.5061673
-H 1.1584353 2.1763833 -0.7624123
-C 2.0221248 0.6118157 0.4895523
-H 2.5187365 1.1239496 1.2780728
-C -0.9268102 0.2412588 1.4305003
-C -1.1321590 -0.9337640 0.8495351
-C -2.2074975 0.7178454 -0.4171690
-H -0.2995700 0.7367399 2.2174128
-H -0.7830126 -1.8832488 1.1500646
-H -2.7218553 1.2628062 -1.0461936
-C -1.4701777 1.2891766 0.5249525
-H -1.5158248 2.3239493 0.8428951
-C -1.9944392 -0.7769339 -0.3638830
-H -1.6812295 -1.3056031 -1.4737194
-H -2.9282570 -1.3447493 -0.4165974
-22
--388.100869318     xinge                    runpoint      86     runisomer      110     337.091
-C 2.0318350 -0.9049920 0.3903972
-H 1.6866654 -1.3019810 1.4104852
-H 3.1458157 -1.2157484 0.2809211
-C 0.8574234 0.0185958 -1.4065193
-H 0.3055007 0.2842577 -2.4552775
-C 1.2981200 -1.1849008 -0.9315690
-H 1.3870864 -2.0792556 -1.4743269
-C 1.4492744 1.1732019 -0.5120081
-H 1.1931740 2.1405491 -0.7042751
-C 2.0231477 0.6100189 0.4902148
-H 2.5225929 1.1272059 1.3061203
-C -0.9168099 0.2355062 1.4294283
-C -1.1178554 -0.9420876 0.8381561
-C -2.2104433 0.7230028 -0.4282945
-H -0.2828989 0.7431083 2.2206614
-H -0.7967423 -1.8579318 1.1467565
-H -2.7355873 1.2640546 -1.0536312
-C -1.4519149 1.2872125 0.5202152
-H -1.5696391 2.2884110 0.8202196
-C -1.9906114 -0.7745413 -0.3596693
-H -1.6825814 -1.2947850 -1.4928045
-H -2.8463805 -1.3530412 -0.3644187
-22
--388.110994390     xinge                    runpoint      85     runisomer      110     359.768
-C 2.0265761 -0.9021303 0.3963006
-H 1.6764329 -1.3218423 1.3962028
-H 3.1139449 -1.2419490 0.2551217
-C 0.8475403 0.0230198 -1.4041452
-H 0.3631473 0.2830049 -2.3664705
-C 1.2843940 -1.1893465 -0.9288223
-H 1.3550458 -2.0649321 -1.3874123
-C 1.4298837 1.1852226 -0.5206977
-H 1.2247956 2.1312101 -0.6502358
-C 2.0258718 0.6070969 0.4930579
-H 2.5257089 1.1296625 1.3352682
-C -0.9057642 0.2324106 1.4281555
-C -1.1041505 -0.9496293 0.8263407
-C -2.2108284 0.7257881 -0.4374278
-H -0.2728016 0.7306183 2.2207549
-H -0.8024213 -1.8570289 1.1525264
-H -2.7775911 1.2869380 -1.0952962
-C -1.4347794 1.2840047 0.5163992
-H -1.6198887 2.2669241 0.7992024
-C -1.9855939 -0.7719304 -0.3583781
-H -1.6814962 -1.2679274 -1.4833773
-H -2.7895295 -1.3714834 -0.3028814
-22
--388.112498002     xinge                    runpoint      84     runisomer      110     364.859
-C 2.0224820 -0.8994228 0.4021932
-H 1.6677835 -1.3418312 1.3683011
-H 3.0711321 -1.2661484 0.2328165
-C 0.8391262 0.0283654 -1.4016949
-H 0.4231794 0.2763887 -2.2719904
-C 1.2705016 -1.1891624 -0.9237809
-H 1.3200421 -2.0881231 -1.3193603
-C 1.4094422 1.1919633 -0.5306244
-H 1.2472983 2.1707244 -0.6048408
-C 2.0299043 0.6038053 0.4975601
-H 2.5251500 1.1285512 1.3596018
-C -0.8937603 0.2316897 1.4264575
-C -1.0909494 -0.9555520 0.8142050
-C -2.2096433 0.7273104 -0.4455902
-H -0.2690752 0.7000514 2.2182037
-H -0.7992210 -1.8844191 1.1683221
-H -2.8319427 1.3162082 -1.1519335
-C -1.4191727 1.2791631 0.5129697
-H -1.6656177 2.2651484 0.7827234
-C -1.9785139 -0.7685387 -0.3601618
-H -1.6784462 -1.2268478 -1.4465918
-H -2.7694905 -1.4074480 -0.2326552
-22
--388.106850054     xinge                    runpoint      83     runisomer      110     347.775
-C 2.0190748 -0.8968243 0.4075943
-H 1.6597346 -1.3623256 1.3317212
-H 3.0238112 -1.2889211 0.2142460
-C 0.8337538 0.0336985 -1.3960548
-H 0.4646469 0.2745312 -2.2127541
-C 1.2565192 -1.1837385 -0.9161968
-H 1.2811554 -2.1528051 -1.2720277
-C 1.3886453 1.1936731 -0.5407029
-H 1.2623686 2.2485102 -0.5672723
-C 2.0347700 0.6007393 0.5031404
-H 2.5194283 1.1225701 1.3754201
-C -0.8810591 0.2327908 1.4239445
-C -1.0777718 -0.9602318 0.8023162
-C -2.2079862 0.7286163 -0.4538343
-H -0.2695211 0.6544047 2.2158143
-H -0.7910956 -1.9291796 1.1897145
-H -2.8822986 1.3376405 -1.2048385
-C -1.4055327 1.2732071 0.5097053
-H -1.7045592 2.2790768 0.7708071
-C -1.9701076 -0.7648704 -0.3648035
-H -1.6734953 -1.1751653 -1.3868416
-H -2.7789543 -1.4547205 -0.1557927
-22
--388.085391373     xinge                    runpoint      82     runisomer      110     294.602
-C 2.0158051 -0.8941237 0.4119715
-H 1.6503197 -1.3847339 1.2933960
-H 2.9803249 -1.3118282 0.1987015
-C 0.8327297 0.0380918 -1.3841895
-H 0.4685079 0.2886010 -2.2299924
-C 1.2426193 -1.1750839 -0.9067667
-H 1.2368681 -2.2347032 -1.2360055
-C 1.3679954 1.1925800 -0.5499671
-H 1.2735812 2.3330836 -0.5368126
-C 2.0399506 0.5982975 0.5091838
-H 2.5085753 1.1119955 1.3816099
-C -0.8680669 0.2349777 1.4200914
-C -1.0641243 -0.9644997 0.7913992
-C -2.2064818 0.7302250 -0.4626291
-H -0.2702618 0.5983686 2.2183812
-H -0.7830789 -1.9751086 1.2099482
-H -2.9184263 1.3437131 -1.2429221
-C -1.3943585 1.2671704 0.5065751
-H -1.7329136 2.2990632 0.7618952
-C -1.9619902 -0.7618395 -0.3711794
-H -1.6652107 -1.1198126 -1.3155942
-H -2.8009829 -1.4990946 -0.0779711
-22
--388.061571414     xinge                    runpoint      81     runisomer      110     237.394
-C 2.0121912 -0.8910673 0.4148582
-H 1.6372702 -1.4108111 1.2604611
-H 2.9485824 -1.3367160 0.1849358
-C 0.8349401 0.0421359 -1.3681191
-H 0.4430332 0.3131932 -2.3064424
-C 1.2289102 -1.1657181 -0.8960305
-H 1.1873850 -2.3063785 -1.2032946
-C 1.3481503 1.1905517 -0.5574118
-H 1.2820304 2.3995373 -0.5146048
-C 2.0448993 0.5966857 0.5150330
-H 2.4940488 1.0986102 1.3797379
-C -0.8552156 0.2374816 1.4143694
-C -1.0497554 -0.9689338 0.7820111
-C -2.2053557 0.7322657 -0.4719970
-H -0.2671113 0.5370062 2.2310946
-H -0.7785331 -2.0095049 1.2234762
-H -2.9351851 1.3318674 -1.2610517
-C -1.3860900 1.2620369 0.5035945
-H -1.7469163 2.3158856 0.7544799
-C -1.9557098 -0.7596859 -0.3769731
-H -1.6487487 -1.0725307 -1.2564533
-H -2.8219077 -1.5292632 -0.0063332
-22
--388.060117884     xinge                    runpoint      80     runisomer      110     231.076
-C 2.0079942 -0.8875877 0.4160027
-H 1.6192943 -1.4412028 1.2374903
-H 2.9327276 -1.3642893 0.1720771
-C 0.8382109 0.0471401 -1.3524030
-H 0.4086317 0.3348173 -2.3948071
-C 1.2154286 -1.1574044 -0.8841566
-H 1.1342495 -2.3508827 -1.1705149
-C 1.3298093 1.1886255 -0.5621742
-H 1.2871936 2.4349033 -0.5021349
-C 2.0490555 0.5959079 0.5199856
-H 2.4784930 1.0855057 1.3738457
-C -0.8427388 0.2396884 1.4065417
-C -1.0346725 -0.9737102 0.7744380
-C -2.2045720 0.7346232 -0.4817027
-H -0.2581600 0.4740551 2.2561536
-H -0.7788300 -2.0252816 1.2271113
-H -2.9308835 1.3025775 -1.2579292
-C -1.3810014 1.2584744 0.5007637
-H -1.7441075 2.3236501 0.7477476
-C -1.9525329 -0.7579717 -0.3792915
-H -1.6161271 -1.0467836 -1.2400674
-H -2.8339451 -1.5395029 0.0528581
-22
--388.069514255     xinge                    runpoint      79     runisomer      110     253.831
-C 2.0032775 -0.8840112 0.4154642
-H 1.5971903 -1.4740776 1.2246683
-H 2.9313312 -1.3929516 0.1604161
-C 0.8411127 0.0537981 -1.3399836
-H 0.3777989 0.3461043 -2.4653747
-C 1.2021546 -1.1510954 -0.8711896
-H 1.0794066 -2.3604049 -1.1369779
-C 1.3135718 1.1873252 -0.5636466
-H 1.2881516 2.4341056 -0.5004222
-C 2.0519017 0.5958099 0.5233603
-H 2.4651173 1.0764409 1.3694675
-C -0.8305180 0.2412050 1.3968977
-C -1.0190661 -0.9786811 0.7687160
-C -2.2038637 0.7369737 -0.4913035
-H -0.2455106 0.4115185 2.2900422
-H -0.7838606 -2.0202640 1.2199007
-H -2.9070005 1.2588164 -1.2355958
-C -1.3791704 1.2567877 0.4980597
-H -1.7237098 2.3201596 0.7415654
-C -1.9528177 -0.7566615 -0.3772156
-H -1.5658485 -1.0466208 -1.2746293
-H -2.8335610 -1.5280390 0.0950252
-22
--388.077273371     xinge                    runpoint      78     runisomer      110     273.758
-C 1.9982903 -0.8809960 0.4135416
-H 1.5737205 -1.5052913 1.2186925
-H 2.9388810 -1.4191869 0.1512814
-C 0.8429338 0.0621787 -1.3321825
-H 0.3559745 0.3450259 -2.5054212
-C 1.1890157 -1.1471074 -0.8572093
-H 1.0247228 -2.3329620 -1.1032052
-C 1.2998894 1.1868578 -0.5614974
-H 1.2840696 2.3970625 -0.5098578
-C 2.0530538 0.5961996 0.5246643
-H 2.4565384 1.0744865 1.3713765
-C -0.8181960 0.2417715 1.3861312
-C -1.0032387 -0.9834192 0.7646411
-C -2.2026239 0.7387297 -0.5000436
-H -0.2339742 0.3509300 2.3248362
-H -0.7923904 -1.9967695 1.2030173
-H -2.8695592 1.2068008 -1.2007771
-C -1.3804791 1.2569294 0.4954424
-H -1.6866111 2.3067841 0.7363687
-C -1.9556095 -0.7564780 -0.3726951
-H -1.5095006 -1.0640052 -1.3350582
-H -2.8200831 -1.4955259 0.1173506
-22
--388.081365117     xinge                    runpoint      77     runisomer      110     284.481
-C 1.9933101 -0.8792649 0.4106291
-H 1.5523977 -1.5300103 1.2153412
-H 2.9489106 -1.4390750 0.1462360
-C 0.8433623 0.0719731 -1.3294403
-H 0.3452995 0.3319320 -2.5103518
-C 1.1759048 -1.1451696 -0.8423622
-H 0.9716705 -2.2713703 -1.0704739
-C 1.2890508 1.1870574 -0.5556562
-H 1.2743440 2.3287620 -0.5301465
-C 2.0523642 0.5969952 0.5238135
-H 2.4535346 1.0804563 1.3808427
-C -0.8054271 0.2411633 1.3749910
-C -0.9875838 -0.9871693 0.7617399
-C -2.1996966 0.7389410 -0.5066498
-H -0.2282288 0.2944410 2.3521677
-H -0.8021391 -1.9621713 1.1800065
-H -2.8316026 1.1572969 -1.1674069
-C -1.3846239 1.2584742 0.4928492
-H -1.6352635 2.2885535 0.7331437
-C -1.9595733 -0.7580266 -0.3679601
-H -1.4609222 -1.0894993 -1.3934369
-H -2.7953462 -1.4447136 0.1187997
-22
--388.083894154     xinge                    runpoint      76     runisomer      110     291.67
-C 1.9885555 -0.8793558 0.4070942
-H 1.5362615 -1.5443409 1.2114643
-H 2.9562481 -1.4495910 0.1464063
-C 0.8423200 0.0826507 -1.3316874
-H 0.3463661 0.3082093 -2.4793663
-C 1.1627420 -1.1443004 -0.8268249
-H 0.9206383 -2.1850277 -1.0410706
-C 1.2811935 1.1870502 -0.5463112
-H 1.2586368 2.2426010 -0.5602843
-C 2.0499343 0.5982803 0.5211964
-H 2.4547681 1.0924322 1.3947134
-C -0.7920299 0.2391872 1.3640359
-C -0.9725603 -0.9888140 0.7592777
-C -2.1934861 0.7364543 -0.5094382
-H -0.2310703 0.2447712 2.3661420
-H -0.8099281 -1.9294016 1.1569524
-H -2.8121882 1.1241016 -1.1555226
-C -1.3911399 1.2606519 0.4902166
-H -1.5732379 2.2738489 0.7333223
-C -1.9635000 -0.7613426 -0.3643500
-H -1.4289480 -1.1171055 -1.4337808
-H -2.7646414 -1.3812882 0.1007605
-22
--388.092342258     xinge                    runpoint      75     runisomer      110     315.172
-C 1.9841709 -0.8815119 0.4032330
-H 1.5272260 -1.5461452 1.2057436
-H 2.9578671 -1.4491622 0.1522090
-C 0.8399263 0.0935515 -1.3384086
-H 0.3583692 0.2760806 -2.4149681
-C 1.1496271 -1.1425371 -0.8107103
-H 0.8692635 -2.0938671 -1.0190359
-C 1.2763295 1.1848015 -0.5338423
-H 1.2366951 2.1656166 -0.5991766
-C 2.0460227 0.6002329 0.5174908
-H 2.4577500 1.1068713 1.4072749
-C -0.7780137 0.2357431 1.3535691
-C -0.9586228 -0.9871584 0.7564121
-C -2.1831521 0.7307285 -0.5075488
-H -0.2430640 0.2046391 2.3642952
-H -0.8125125 -1.9139739 1.1410660
-H -2.8226666 1.1147052 -1.1770176
-C -1.3994643 1.2625917 0.4875659
-H -1.5041054 2.2717824 0.7381787
-C -1.9660546 -0.7658552 -0.3627169
-H -1.4179371 -1.1435227 -1.4492083
-H -2.7389312 -1.3153990 0.0685044
-22
--388.109981407     xinge                    runpoint      74     runisomer      110     355.326
-C 1.9802292 -0.8856625 0.3992627
-H 1.5258384 -1.5352536 1.1987545
-H 2.9530425 -1.4377754 0.1633159
-C 0.8365788 0.1039116 -1.3484330
-H 0.3776891 0.2390659 -2.3259904
-C 1.1370165 -1.1370593 -0.7940075
-H 0.8105734 -2.0282599 -1.0104096
-C 1.2744012 1.1775889 -0.5186570
-H 1.2078123 2.1333958 -0.6474356
-C 2.0409419 0.6029979 0.5134343
-H 2.4601118 1.1202270 1.4130142
-C -0.7635549 0.2308881 1.3436542
-C -0.9461043 -0.9817641 0.7525543
-C -2.1698037 0.7224706 -0.5021905
-H -0.2627372 0.1762756 2.3477019
-H -0.8082273 -1.9245769 1.1365817
-H -2.8528928 1.1227743 -1.2213227
-C -1.4090025 1.2638427 0.4851474
-H -1.4303609 2.2864979 0.7475312
-C -1.9655120 -0.7705230 -0.3638732
-H -1.4294831 -1.1668766 -1.4377052
-H -2.7360069 -1.2615387 0.0318252
-22
--388.112185648     xinge                    runpoint      73     runisomer      110     363.796
-C 1.9767462 -0.8914290 0.3953380
-H 1.5312051 -1.5134555 1.1928387
-H 2.9433677 -1.4169764 0.1786590
-C 0.8332431 0.1128590 -1.3593671
-H 0.3941290 0.2026225 -2.2349605
-C 1.1253744 -1.1259436 -0.7768788
-H 0.7372996 -2.0097043 -1.0195452
-C 1.2751790 1.1649187 -0.5013394
-H 1.1718232 2.1566338 -0.7056836
-C 2.0350255 0.6065694 0.5096992
-H 2.4603500 1.1300345 1.4083872
-C -0.7489773 0.2248928 1.3341209
-C -0.9351552 -0.9736316 0.7476376
-C -2.1554255 0.7128790 -0.4955417
-H -0.2867702 0.1611064 2.3211006
-H -0.7978444 -1.9552500 1.1415547
-H -2.8835524 1.1367107 -1.2681662
-C -1.4191096 1.2647358 0.4835093
-H -1.3540435 2.3131607 0.7588322
-C -1.9603985 -0.7744954 -0.3683401
-H -1.4631211 -1.1861199 -1.4003749
-H -2.7721180 -1.2313042 -0.0000001
-22
--388.104586614     xinge                    runpoint      72     runisomer      110     342.234
-C 1.9736909 -0.8981402 0.3915783
-H 1.5410923 -1.4842614 1.1918592
-H 2.9327045 -1.3897876 0.1964706
-C 0.8317688 0.1195416 -1.3671921
-H 0.3868987 0.1732767 -2.1836135
-C 1.1141783 -1.1102794 -0.7601939
-H 0.6536798 -2.0267499 -1.0426005
-C 1.2779779 1.1497759 -0.4832365
-H 1.1321068 2.2069548 -0.7677331
-C 2.0286570 0.6107201 0.5068876
-H 2.4580853 1.1353586 1.3924938
-C -0.7347338 0.2182535 1.3245605
-C -0.9258295 -0.9646998 0.7419259
-C -2.1415782 0.7029023 -0.4893927
-H -0.3102973 0.1595695 2.2928864
-H -0.7834403 -1.9908301 1.1502330
-H -2.9007453 1.1481170 -1.3027976
-C -1.4290155 1.2661077 0.4833641
-H -1.2783027 2.3410992 0.7681062
-C -1.9511004 -0.7779789 -0.3755655
-H -1.5158702 -1.2013245 -1.3421791
-H -2.8436801 -1.2226613 -0.0269256
-22
--388.083235613     xinge                    runpoint      71     runisomer      110     290.237
-C 1.9709745 -0.9049476 0.3880937
-H 1.5524839 -1.4521040 1.2004367
-H 2.9266624 -1.3602688 0.2145147
-C 0.8337386 0.1235620 -1.3688587
-H 0.3378911 0.1539871 -2.2031849
-C 1.1021531 -1.0926925 -0.7452389
-H 0.5731795 -2.0522342 -1.0703166
-C 1.2817998 1.1355247 -0.4661701
-H 1.0940744 2.2529224 -0.8234478
-C 2.0222554 0.6150125 0.5055148
-H 2.4542008 1.1368953 1.3672797
-C -0.7213367 0.2116309 1.3144312
-C -0.9181675 -0.9568938 0.7356813
-C -2.1291876 0.6931539 -0.4848938
-H -0.3279104 0.1712019 2.2735483
-H -0.7669904 -2.0172328 1.1571964
-H -2.8977048 1.1525556 -1.3179092
-C -1.4378896 1.2687335 0.4853430
-H -1.2075225 2.3601002 0.7717663
-C -1.9398855 -0.7817149 -0.3839102
-H -1.5809022 -1.2153522 -1.2751359
-H -2.9285519 -1.2241662 -0.0549978
-22
--388.065571274     xinge                    runpoint      70     runisomer      110     247.314
-C 1.9684630 -0.9110690 0.3850479
-H 1.5627924 -1.4208259 1.2221304
-H 2.9308173 -1.3324271 0.2306044
-C 0.8380329 0.1250664 -1.3663326
-H 0.2601149 0.1432121 -2.2677774
-C 1.0882616 -1.0753358 -0.7330275
-H 0.5073886 -2.0668966 -1.0949029
-C 1.2856761 1.1243550 -0.4517664
-H 1.0621262 2.2776033 -0.8649366
-C 2.0162133 0.6188579 0.5059404
-H 2.4509327 1.1369105 1.3374877
-C -0.7091828 0.2057342 1.3034103
-C -0.9122001 -0.9516731 0.7290396
-C -2.1186977 0.6840239 -0.4826744
-H -0.3357761 0.1950116 2.2709764
-H -0.7498894 -2.0258327 1.1590074
-H -2.8724354 1.1481905 -1.3112119
-C -1.4450023 1.2729933 0.4898101
-H -1.1462266 2.3638532 0.7676340
-C -1.9293716 -0.7857411 -0.3910069
-H -1.6469127 -1.2367846 -1.2221949
-H -3.0052130 -1.2262135 -0.0877061
-22
--388.067442979     xinge                    runpoint      69     runisomer      110     248.749
-C 1.9660715 -0.9160363 0.3827474
-H 1.5711689 -1.3921933 1.2570024
-H 2.9477287 -1.3087966 0.2432156
-C 0.8424003 0.1243545 -1.3631249
-H 0.1796062 0.1396487 -2.3350969
-C 1.0719877 -1.0596271 -0.7241039
-H 0.4628290 -2.0618384 -1.1117822
-C 1.2888051 1.1174953 -0.4412583
-H 1.0390650 2.2747585 -0.8876240
-C 2.0108129 0.6216089 0.5082937
-H 2.4516076 1.1388539 1.3098821
-C -0.6983876 0.2012267 1.2918241
-C -0.9079282 -0.9499564 0.7220419
-C -2.1101406 0.6757633 -0.4828957
-H -0.3336097 0.2296287 2.2848337
-H -0.7329821 -2.0134077 1.1541422
-H -2.8263737 1.1350743 -1.2840822
-C -1.4498504 1.2787925 0.4967854
-H -1.0980482 2.3504588 0.7550608
-C -1.9214541 -0.7892510 -0.3944040
-H -1.7028587 -1.2787391 -1.2108563
-H -3.0609642 -1.2238562 -0.1245265
-22
--388.071978616     xinge                    runpoint      68     runisomer      110     258.997
-C 1.9638940 -0.9197630 0.3816615
-H 1.5788027 -1.3657775 1.3006556
-H 2.9748276 -1.2897663 0.2517719
-C 0.8453841 0.1218587 -1.3612506
-H 0.1131015 0.1425334 -2.3814405
-C 1.0532318 -1.0465371 -0.7185970
-H 0.4421893 -2.0344842 -1.1187338
-C 1.2906136 1.1155296 -0.4354672
-H 1.0265038 2.2437789 -0.8893219
-C 2.0061911 0.6227244 0.5125033
-H 2.4595943 1.1461386 1.2910436
-C -0.6888251 0.1986873 1.2806134
-C -0.9053120 -0.9520865 0.7146999
-C -2.1031013 0.6684978 -0.4851776
-H -0.3242322 0.2728157 2.3064040
-H -0.7165885 -1.9815386 1.1427589
-H -2.7648147 1.1155339 -1.2421373
-C -1.4522149 1.2855853 0.5059502
-H -1.0650347 2.3222301 0.7347709
-C -1.9167016 -0.7920270 -0.3937010
-H -1.7469385 -1.3440570 -1.2463396
-H -3.0902772 -1.2151778 -0.1627773
-22
--388.069302229     xinge                    runpoint      67     runisomer      110     252.727
-C 1.9621872 -0.9223752 0.3823005
-H 1.5879048 -1.3402742 1.3459256
-H 3.0054069 -1.2742758 0.2563958
-C 0.8462987 0.1181679 -1.3615379
-H 0.0684530 0.1510359 -2.3975704
-C 1.0322308 -1.0367300 -0.7162811
-H 0.4453361 -1.9863192 -1.1152244
-C 1.2908357 1.1184753 -0.4347385
-H 1.0250435 2.1879498 -0.8697726
-C 2.0023892 0.6219774 0.5184320
-H 2.4764792 1.1601620 1.2841701
-C -0.6803234 0.1985488 1.2708132
-C -0.9042809 -0.9577246 0.7070147
-C -2.0965822 0.6621050 -0.4884155
-H -0.3112755 0.3212272 2.3243057
-H -0.7002906 -1.9369276 1.1269090
-H -2.6987362 1.0956811 -1.1975682
-C -1.4521796 1.2923821 0.5167122
-H -1.0470159 2.2858845 0.7087230
-C -1.9148573 -0.7952218 -0.3909924
-H -1.7838178 -1.4179505 -1.3052407
-H -3.0917476 -1.1998516 -0.1991499
-22
--388.063684488     xinge                    runpoint      66     runisomer      110     237.822
-C 1.9612229 -0.9239935 0.3850295
-H 1.6004204 -1.3148710 1.3856685
-H 3.0317480 -1.2610574 0.2574935
-C 0.8448662 0.1139845 -1.3642486
-H 0.0488900 0.1642261 -2.3810880
-C 1.0095718 -1.0304551 -0.7165901
-H 0.4689567 -1.9233371 -1.1026480
-C 1.2896016 1.1255978 -0.4388241
-H 1.0337235 2.1161094 -0.8314105
-C 1.9994185 0.6195866 0.5259718
-H 2.5007635 1.1789997 1.2873723
-C -0.6728081 0.2010208 1.2631177
-C -0.9047795 -0.9657458 0.6989163
-C -2.0889964 0.6560395 -0.4907481
-H -0.2975049 0.3709437 2.3296419
-H -0.6824669 -1.8921220 1.1110470
-H -2.6453617 1.0866098 -1.1703941
-C -1.4501252 1.2977994 0.5283133
-H -1.0410739 2.2527428 0.6798401
-C -1.9156851 -0.8000839 -0.3884812
-H -1.8159285 -1.4836031 -1.3631050
-H -3.0664984 -1.1786172 -0.2304700
-22
--388.060845559     xinge                    runpoint      65     runisomer      110     233.413
-C 1.9611508 -0.9246424 0.3899649
-H 1.6173289 -1.2897959 1.4147162
-H 3.0477644 -1.2493672 0.2554904
-C 0.8410273 0.1100597 -1.3693426
-H 0.0550811 0.1811096 -2.3331548
-C 0.9863095 -1.0271890 -0.7185639
-H 0.5047708 -1.8591780 -1.0858134
-C 1.2875472 1.1349564 -0.4467210
-H 1.0484305 2.0480125 -0.7815336
-C 1.9972462 0.6161421 0.5349477
-H 2.5284625 1.1982373 1.2953254
-C -0.6663221 0.2060476 1.2577712
-C -0.9067952 -0.9744327 0.6902482
-C -2.0789302 0.6497028 -0.4904326
-H -0.2843465 0.4182271 2.3177985
-H -0.6601701 -1.8636423 1.1015912
-H -2.6197728 1.0992687 -1.1792007
-C -1.4466269 1.3002998 0.5399967
-H -1.0421411 2.2366914 0.6511571
-C -1.9189637 -0.8071954 -0.3874522
-H -1.8429592 -1.5310608 -1.4064005
-H -3.0185765 -1.1534158 -0.2538034
-22
--388.074521836     xinge                    runpoint      64     runisomer      110     263.982
-C 1.9619521 -0.9242495 0.3969610
-H 1.6385153 -1.2662535 1.4306817
-H 3.0501738 -1.2391361 0.2507039
-C 0.8349417 0.1071172 -1.3764578
-H 0.0848866 0.2007486 -2.2586170
-C 0.9640604 -1.0252429 -0.7207696
-H 0.5380088 -1.8187745 -1.0748363
-C 1.2858410 1.1430190 -0.4566981
-H 1.0603337 2.0192645 -0.7334629
-C 1.9957436 0.6123775 0.5449999
-H 2.5549579 1.2130609 1.3023929
-C -0.6609827 0.2133348 1.2546309
-C -0.9102267 -0.9822906 0.6810151
-C -2.0664965 0.6434686 -0.4875707
-H -0.2719244 0.4600684 2.2884530
-H -0.6308362 -1.8634568 1.1034137
-H -2.6196144 1.1319216 -1.2216980
-C -1.4421714 1.2988335 0.5511915
-H -1.0460818 2.2473747 0.6244862
-C -1.9241039 -0.8165333 -0.3885305
-H -1.8637678 -1.5560764 -1.4296150
-H -2.9573188 -1.1279803 -0.2662191
-22
--388.081368804     xinge                    runpoint      63     runisomer      110     281.218
-C 1.9634576 -0.9226864 0.4056488
-H 1.6628369 -1.2461949 1.4341357
-H 3.0387525 -1.2308816 0.2432470
-C 0.8272170 0.1057477 -1.3846484
-H 0.1304385 0.2227826 -2.1692468
-C 0.9444391 -1.0224622 -0.7216581
-H 0.5535749 -1.8298993 -1.0817262
-C 1.2856142 1.1464568 -0.4672144
-H 1.0611189 2.0616916 -0.6976261
-C 1.9947215 0.6089524 0.5556175
-H 2.5764923 1.2199013 1.3046550
-C -0.6569550 0.2223849 1.2532433
-C -0.9146267 -0.9889826 0.6717420
-C -2.0530051 0.6385786 -0.4838686
-H -0.2590322 0.4946104 2.2453835
-H -0.5956529 -1.8890873 1.1150781
-H -2.6292233 1.1711576 -1.2775852
-C -1.4368638 1.2935161 0.5615414
-H -1.0532573 2.2824927 0.6000974
-C -1.9297731 -0.8276109 -0.3920645
-H -1.8772984 -1.5575446 -1.4312750
-H -2.9007316 -1.1084689 -0.2643899
-22
--388.077210311     xinge                    runpoint      62     runisomer      110     275.431
-C 1.9653801 -0.9197704 0.4154797
-H 1.6882418 -1.2321316 1.4285566
-H 3.0162545 -1.2256144 0.2328833
-C 0.8194176 0.1062169 -1.3919011
-H 0.1720224 0.2490382 -2.0898390
-C 0.9276962 -1.0188223 -0.7207215
-H 0.5517961 -1.8932167 -1.1071139
-C 1.2869226 1.1460594 -0.4780483
-H 1.0543465 2.1591444 -0.6694427
-C 1.9939793 0.6063096 0.5662459
-H 2.5908583 1.2171287 1.3004867
-C -0.6544512 0.2325130 1.2528774
-C -0.9191860 -0.9951365 0.6633688
-C -2.0396586 0.6360480 -0.4809650
-H -0.2429749 0.5215310 2.1963410
-H -0.5599528 -1.9265565 1.1297403
-H -2.6350151 1.2044819 -1.3278508
-C -1.4305435 1.2855088 0.5707551
-H -1.0675648 2.3291200 0.5780442
-C -1.9339860 -0.8396219 -0.3983099
-H -1.8828667 -1.5362146 -1.4120181
-H -2.8740290 -1.1024139 -0.2443904
-22
--388.081135168     xinge                    runpoint      61     runisomer      110     281.106
-C 1.9673077 -0.9152828 0.4257620
-H 1.7120617 -1.2268841 1.4198956
-H 2.9880748 -1.2247204 0.2189160
-C 0.8141549 0.1082580 -1.3952447
-H 0.1773348 0.2854861 -2.0570879
-C 0.9129150 -1.0166772 -0.7186021
-H 0.5457414 -1.9797692 -1.1390955
-C 1.2892936 1.1450241 -0.4892790
-H 1.0492592 2.2683383 -0.6412017
-C 1.9932741 0.6046823 0.5762840
-H 2.5976612 1.2052054 1.2905260
-C -0.6537257 0.2428820 1.2526312
-C -0.9230290 -1.0014561 0.6567855
-C -2.0271866 0.6362680 -0.4798354
-H -0.2196848 0.5421058 2.1519229
-H -0.5299148 -1.9613259 1.1403104
-H -2.6297200 1.2248766 -1.3613685
-C -1.4231176 1.2762792 0.5785104
-H -1.0924835 2.3722387 0.5591429
-C -1.9355350 -0.8518428 -0.4072616
-H -1.8801982 -1.4948088 -1.3747260
-H -2.8924419 -1.1134143 -0.2034613
-22
--388.073164318     xinge                    runpoint      60     runisomer      110     262.712
-C 1.9687339 -0.9090266 0.4357701
-H 1.7316870 -1.2330562 1.4150329
-H 2.9610838 -1.2296996 0.2002667
-C 0.8124723 0.1115958 -1.3936735
-H 0.1327205 0.3361027 -2.0851649
-C 0.8993383 -1.0181947 -0.7159304
-H 0.5455804 -2.0614301 -1.1665898
-C 1.2925611 1.1455512 -0.5004824
-H 1.0512200 2.3589796 -0.6110504
-C 1.9922785 0.6041070 0.5850590
-H 2.5984455 1.1866276 1.2775396
-C -0.6549698 0.2526329 1.2517634
-C -0.9254557 -1.0082858 0.6525547
-C -2.0159896 0.6391345 -0.4809284
-H -0.1851217 0.5582315 2.1217235
-H -0.5100749 -1.9838200 1.1422931
-H -2.6105145 1.2295734 -1.3730836
-C -1.4147289 1.2670729 0.5844620
-H -1.1290418 2.4006146 0.5447822
-C -1.9354688 -0.8638636 -0.4180588
-H -1.8693682 -1.4397333 -1.3270575
-H -2.9434883 -1.1367960 -0.1443653
-22
--388.063048432     xinge                    runpoint      59     runisomer      110     240.091
-C 1.9691811 -0.9009488 0.4449683
-H 1.7455285 -1.2521013 1.4187443
-H 2.9411494 -1.2415459 0.1759528
-C 0.8120420 0.1167857 -1.3898091
-H 0.0649302 0.3929376 -2.1456024
-C 0.8866345 -1.0244139 -0.7129568
-H 0.5554877 -2.1220141 -1.1837743
-C 1.2968273 1.1485942 -0.5109757
-H 1.0618568 2.4166952 -0.5804472
-C 1.9905853 0.6044333 0.5918579
-H 2.5965543 1.1656164 1.2660542
-C -0.6580699 0.2610877 1.2501655
-C -0.9260427 -1.0156248 0.6508588
-C -2.0062557 0.6442171 -0.4843321
-H -0.1382398 0.5704311 2.1087124
-H -0.5027751 -1.9896191 1.1339590
-H -2.5773797 1.2186144 -1.3619909
-C -1.4057187 1.2587832 0.5882845
-H -1.1759998 2.4081046 0.5364356
-C -1.9358774 -0.8749675 -0.4285324
-H -1.8505313 -1.3838451 -1.2861886
-H -3.0014008 -1.1645825 -0.0756431
-22
--388.068642478     xinge                    runpoint      58     runisomer      110     251.266
-C 1.9683907 -0.8913004 0.4531801
-H 1.7536943 -1.2832737 1.4308068
-H 2.9302293 -1.2598381 0.1459759
-C 0.8104175 0.1243969 -1.3863228
-H 0.0031082 0.4451409 -2.2076909
-C 0.8746906 -1.0354176 -0.7097813
-H 0.5761759 -2.1540670 -1.1883670
-C 1.3022318 1.1544452 -0.5201362
-H 1.0810521 2.4358758 -0.5516592
-C 1.9877800 0.6053838 0.5960329
-H 2.5961823 1.1470564 1.2611739
-C -0.6624584 0.2678403 1.2484952
-C -0.9246611 -1.0231972 0.6515327
-C -1.9979520 0.6508300 -0.4897914
-H -0.0829791 0.5769346 2.1075204
-H -0.5082628 -1.9786476 1.1159389
-H -2.5328481 1.1946354 -1.3309410
-C -1.3965539 1.2519494 0.5897003
-H -1.2305786 2.3933500 0.5353640
-C -1.9383089 -0.8837913 -0.4355460
-H -1.8231556 -1.3454121 -1.2790881
-H -3.0466529 -1.1910803 -0.0071200
-22
--388.074507825     xinge                    runpoint      57     runisomer      110     265.48
-C 1.9664131 -0.8807084 0.4605212
-H 1.7577583 -1.3233078 1.4460935
-H 2.9255054 -1.2822457 0.1119923
-C 0.8064461 0.1344016 -1.3844521
-H -0.0379535 0.4862483 -2.2551459
-C 0.8634878 -1.0506017 -0.7065122
-H 0.6066703 -2.1552889 -1.1799772
-C 1.3088430 1.1630611 -0.5275199
-H 1.1079562 2.4154703 -0.5269409
-C 1.9836191 0.6067230 0.5971935
-H 2.6003378 1.1345358 1.2663661
-C -0.6672773 0.2726424 1.2477499
-C -0.9214587 -1.0304265 0.6541171
-C -1.9907164 0.6580033 -0.4965518
-H -0.0266682 0.5751363 2.1089621
-H -0.5245950 -1.9552550 1.0911984
-H -2.4830498 1.1639212 -1.2884618
-C -1.3877475 1.2467216 0.5885026
-H -1.2890957 2.3597880 0.5424572
-C -1.9434756 -0.8894710 -0.4370568
-H -1.7869904 -1.3345551 -1.3214821
-H -3.0690565 -1.2133972 0.0531125
-22
--388.073391581     xinge                    runpoint      56     runisomer      110     263.365
-C 1.9634906 -0.8700666 0.4671596
-H 1.7598649 -1.3672619 1.4576135
-H 2.9214980 -1.3050635 0.0770184
-C 0.7998042 0.1463348 -1.3844598
-H -0.0527176 0.5134157 -2.2810998
-C 0.8530986 -1.0688212 -0.7032491
-H 0.6448718 -2.1276022 -1.1597290
-C 1.3166482 1.1740937 -0.5328821
-H 1.1412052 2.3583004 -0.5083848
-C 1.9781966 0.6084105 0.5953876
-H 2.6087695 1.1286105 1.2813536
-C -0.6716910 0.2752746 1.2487888
-C -0.9168471 -1.0363398 0.6578923
-C -1.9837254 0.6643717 -0.5031407
-H 0.0231985 0.5633935 2.1052344
-H -0.5473185 -1.9290945 1.0653185
-H -2.4392421 1.1380200 -1.2515600
-C -1.3797764 1.2427678 0.5846010
-H -1.3476277 2.3162500 0.5581756
-C -1.9512065 -0.8926731 -0.4341102
-H -1.7462618 -1.3425871 -1.3951520
-H -3.0646473 -1.2302158 0.0993631
-22
--388.068988767     xinge                    runpoint      55     runisomer      110     250.616
-C 1.9598725 -0.8603223 0.4731422
-H 1.7619200 -1.4098857 1.4595997
-H 2.9130350 -1.3243580 0.0444187
-C 0.7905528 0.1595594 -1.3861309
-H -0.0399146 0.5257036 -2.2832339
-C 0.8437229 -1.0883467 -0.6999317
-H 0.6874317 -2.0790174 -1.1311665
-C 1.3256051 1.1866347 -0.5361646
-H 1.1785810 2.2738727 -0.4977964
-C 1.9719430 0.6105986 0.5910881
-H 2.6178987 1.1269977 1.3021424
-C -0.6750925 0.2755228 1.2521116
-C -0.9114276 -1.0396120 0.6619431
-C -1.9758869 0.6683494 -0.5076575
-H 0.0610372 0.5416478 2.0920489
-H -0.5699556 -1.9146350 1.0459955
-H -2.4156794 1.1316978 -1.2428044
-C -1.3729630 1.2392443 0.5780545
-H -1.4029890 2.2767176 0.5826620
-C -1.9607732 -0.8944857 -0.4289700
-H -1.7083734 -1.3557312 -1.4696017
-H -3.0332465 -1.2410121 0.1280089
-22
--388.063233689     xinge                    runpoint      54     runisomer      110     239.851
-C 1.9556987 -0.8522854 0.4783491
-H 1.7651927 -1.4466832 1.4489624
-H 2.8969864 -1.3369048 0.0169643
-C 0.7789728 0.1734234 -1.3889979
-H -0.0007697 0.5233459 -2.2620327
-C 0.8356956 -1.1066202 -0.6961115
-H 0.7296258 -2.0278921 -1.1022706
-C 1.3357340 1.1985991 -0.5375078
-H 1.2162416 2.1855954 -0.4962123
-C 1.9654357 0.6134785 0.5849930
-H 2.6228397 1.1264303 1.3231672
-C -0.6771787 0.2732086 1.2578366
-C -0.9057220 -1.0391168 0.6654358
-C -1.9668220 0.6691031 -0.5093893
-H 0.0839601 0.5112311 2.0687246
-H -0.5870042 -1.9248494 1.0398992
-H -2.4184357 1.1513678 -1.2719731
-C -1.3673727 1.2351595 0.5691094
-H -1.4536836 2.2558444 0.6160470
-C -1.9713184 -0.8955371 -0.4232111
-H -1.6793625 -1.3656302 -1.5243497
-H -2.9778064 -1.2459376 0.1373131
-22
--388.073242885     xinge                    runpoint      53     runisomer      110     258.942
-C 1.9509817 -0.8465177 0.4825313
-H 1.7702018 -1.4745199 1.4255135
-H 2.8726623 -1.3406478 -0.0037033
-C 0.7656133 0.1872808 -1.3923368
-H 0.0603022 0.5080640 -2.2216592
-C 0.8293670 -1.1202517 -0.6908568
-H 0.7666168 -2.0039956 -1.0862189
-C 1.3471637 1.2061856 -0.5372619
-H 1.2485435 2.1373733 -0.5032361
-C 1.9592128 0.6171444 0.5778239
-H 2.6195130 1.1243574 1.3395397
-C -0.6779705 0.2682303 1.2657252
-C -0.8998061 -1.0348864 0.6680340
-C -1.9574781 0.6672111 -0.5098726
-H 0.0921999 0.4745622 2.0379159
-H -0.5981087 -1.9602655 1.0479468
-H -2.4384590 1.1874329 -1.3236750
-C -1.3628422 1.2301876 0.5582246
-H -1.4994491 2.2594857 0.6582876
-C -1.9818548 -0.8959980 -0.4177284
-H -1.6628375 -1.3687875 -1.5496130
-H -2.9055090 -1.2463377 0.1281155
-22
--388.070544621     xinge                    runpoint      52     runisomer      110     254.665
-C 1.9456324 -0.8432569 0.4853527
-H 1.7767018 -1.4920659 1.3918428
-H 2.8416535 -1.3348735 -0.0173161
-C 0.7515400 0.2003592 -1.3948914
-H 0.1326351 0.4844965 -2.1737871
-C 0.8247973 -1.1266864 -0.6834294
-H 0.7966755 -2.0298127 -1.0933884
-C 1.3598357 1.2061220 -0.5358703
-H 1.2718545 2.1679172 -0.5181824
-C 1.9536866 0.6215169 0.5702387
-H 2.6056897 1.1196642 1.3481976
-C -0.6778471 0.2605833 1.2751859
-C -0.8933729 -1.0282207 0.6699150
-C -1.9492036 0.6637266 -0.5113307
-H 0.0896133 0.4349092 2.0055502
-H -0.6075028 -2.0076722 1.0651674
-H -2.4623374 1.2253570 -1.3751627
-C -1.3591679 1.2250821 0.5461363
-H -1.5393128 2.2798855 0.7078750
-C -1.9909863 -0.8956647 -0.4132960
-H -1.6605110 -1.3642545 -1.5418561
-H -2.8304428 -1.2460412 0.1057947
-22
--388.064770984     xinge                    runpoint      51     runisomer      110     243.404
-C 1.9394775 -0.8423581 0.4864288
-H 1.7837183 -1.5002055 1.3532036
-H 2.8076368 -1.3203054 -0.0251229
-C 0.7386579 0.2115494 -1.3943669
-H 0.1955025 0.4621174 -2.1437453
-C 0.8217233 -1.1265542 -0.6743656
-H 0.8212749 -2.0930961 -1.1188105
-C 1.3731042 1.2003160 -0.5337523
-H 1.2892790 2.2564975 -0.5416981
-C 1.9491436 0.6263175 0.5628406
-H 2.5812650 1.1127411 1.3482719
-C -0.6775391 0.2503913 1.2853158
-C -0.8861365 -1.0207795 0.6713872
-C -1.9429768 0.6594091 -0.5153094
-H 0.0837112 0.3960253 1.9803961
-H -0.6195618 -2.0506703 1.0851978
-H -2.4809461 1.2549510 -1.4112139
-C -1.3562054 1.2210531 0.5338217
-H -1.5710150 2.3026524 0.7610937
-C -1.9966864 -0.8939225 -0.4109521
-H -1.6726039 -1.3524699 -1.5013531
-H -2.7754851 -1.2528646 0.0822837
-22
--388.071419804     xinge                    runpoint      50     runisomer      110     255.267
-C 1.9322753 -0.8432986 0.4853516
-H 1.7897225 -1.5021850 1.3171387
-H 2.7761279 -1.2990612 -0.0298610
-C 0.7291184 0.2196602 -1.3878964
-H 0.2252341 0.4521183 -2.1649508
-C 0.8198863 -1.1222652 -0.6649313
-H 0.8412935 -2.1629756 -1.1488554
-C 1.3861574 1.1931173 -0.5315420
-H 1.3055804 2.3548436 -0.5728464
-C 1.9457347 0.6311002 0.5561476
-H 2.5482523 1.1053602 1.3412898
-C -0.6779354 0.2379523 1.2951166
-C -0.8780570 -1.0139012 0.6726325
-C -1.9393282 0.6547095 -0.5225394
-H 0.0834330 0.3613389 1.9716941
-H -0.6364785 -2.0774196 1.1032748
-H -2.4897675 1.2708538 -1.4247344
-C -1.3538196 1.2189990 0.5223183
-H -1.5922063 2.3155876 0.8130848
-C -1.9970099 -0.8899561 -0.4115933
-H -1.6975891 -1.3352698 -1.4324720
-H -2.7638433 -1.2760790 0.0716556
-22
--388.064931529     xinge                    runpoint      49     runisomer      110     241.487
-C 1.9237391 -0.8453085 0.4817753
-H 1.7930957 -1.5028224 1.2920391
-H 2.7536810 -1.2742435 -0.0352594
-C 0.7229995 0.2244839 -1.3752943
-H 0.2224541 0.4547820 -2.2406057
-C 0.8191109 -1.1157159 -0.6560951
-H 0.8564638 -2.2163846 -1.1731702
-C 1.3983892 1.1874383 -0.5300225
-H 1.3232351 2.4321536 -0.6088860
-C 1.9434521 0.6353136 0.5505130
-H 2.5106288 1.1004834 1.3313004
-C -0.6796050 0.2237891 1.3039437
-C -0.8693342 -1.0084985 0.6736780
-C -1.9384260 0.6499575 -0.5331286
-H 0.0937038 0.3328819 1.9843197
-H -0.6583989 -2.0818741 1.1166221
-H -2.4872974 1.2708683 -1.4139382
-C -1.3518732 1.2192339 0.5124970
-H -1.6014354 2.3118238 0.8592757
-C -1.9920293 -0.8835206 -0.4145020
-H -1.7311941 -1.3172479 -1.3469163
-H -2.7970669 -1.3158672 0.0760599
-22
--388.058866827     xinge                    runpoint      48     runisomer      110     228.845
-C 1.9136539 -0.8476748 0.4755667
-H 1.7928478 -1.5061809 1.2840155
-H 2.7459010 -1.2488863 -0.0446658
-C 0.7184958 0.2267148 -1.3596620
-H 0.2096597 0.4603948 -2.3364108
-C 0.8192462 -1.1079580 -0.6483873
-H 0.8662937 -2.2416320 -1.1864718
-C 1.4093979 1.1847265 -0.5299050
-H 1.3430383 2.4749271 -0.6469407
-C 1.9421389 0.6383902 0.5460766
-H 2.4736346 1.1017501 1.3243073
-C -0.6824252 0.2086354 1.3118227
-C -0.8603362 -1.0051197 0.6744195
-C -1.9401091 0.6454281 -0.5466651
-H 0.1112050 0.3109102 2.0154154
-H -0.6841096 -2.0628809 1.1241068
-H -2.4743280 1.2552319 -1.3810109
-C -1.3502461 1.2215291 0.5049305
-H -1.5984107 2.2894968 0.8961978
-C -1.9840472 -0.8749213 -0.4167892
-H -1.7652908 -1.3087396 -1.2691311
-H -2.8537894 -1.3604995 0.0846910
-22
--388.067908319     xinge                    runpoint      47     runisomer      110     248.525
-C 1.9020578 -0.8500921 0.4669348
-H 1.7891808 -1.5128150 1.2935717
-H 2.7546785 -1.2246317 -0.0591277
-C 0.7142385 0.2269152 -1.3439153
-H 0.2037933 0.4616719 -2.4207351
-C 0.8201324 -1.0995395 -0.6420826
-H 0.8703752 -2.2341047 -1.1866329
-C 1.4189308 1.1856370 -0.5317315
-H 1.3650144 2.4783627 -0.6845935
-C 1.9415873 0.6398798 0.5428438
-H 2.4420360 1.1122037 1.3261479
-C -0.6857801 0.1933299 1.3192506
-C -0.8515214 -1.0039531 0.6746438
-C -1.9438444 0.6412388 -0.5621807
-H 0.1269405 0.2945757 2.0567692
-H -0.7115334 -2.0238808 1.1261954
-H -2.4545057 1.2272969 -1.3327633
-C -1.3488475 1.2251952 0.4998476
-H -1.5840153 2.2511635 0.9219598
-C -1.9755889 -0.8640318 -0.4148005
-H -1.7899370 -1.3261688 -1.2333178
-H -2.9119224 -1.3972918 0.0875751
-22
--388.075020129     xinge                    runpoint      46     runisomer      110     268.104
-C 1.8893672 -0.8527247 0.4563877
-H 1.7833327 -1.5193863 1.3152559
-H 2.7767774 -1.2013370 -0.0764948
-C 0.7096936 0.2253770 -1.3296863
-H 0.2118125 0.4556409 -2.4769372
-C 0.8215974 -1.0907398 -0.6373257
-H 0.8683954 -2.1934369 -1.1734077
-C 1.4268653 1.1903546 -0.5358326
-H 1.3888338 2.4419763 -0.7199130
-C 1.9416831 0.6396414 0.5408786
-H 2.4179624 1.1324163 1.3391882
-C -0.6890349 0.1787026 1.3267683
-C -0.8433639 -1.0047056 0.6740194
-C -1.9486167 0.6371403 -0.5780303
-H 0.1319791 0.2827507 2.0997145
-H -0.7380327 -1.9736706 1.1254170
-H -2.4360106 1.1955018 -1.2827456
-C -1.3475822 1.2291227 0.4971312
-H -1.5603579 2.2039846 0.9368506
-C -1.9679218 -0.8510988 -0.4071923
-H -1.8020815 -1.3769315 -1.2522851
-H -2.9581493 -1.4183948 0.0805706
-22
--388.080803254     xinge                    runpoint      45     runisomer      110     281.824
-C 1.8762995 -0.8559157 0.4445844
-H 1.7768508 -1.5210902 1.3407172
-H 2.8053508 -1.1780148 -0.0926053
-C 0.7047848 0.2223207 -1.3177576
-H 0.2352795 0.4415193 -2.4980601
-C 0.8234540 -1.0815963 -0.6341334
-H 0.8601439 -2.1232883 -1.1483902
-C 1.4332051 1.1985897 -0.5422751
-H 1.4139451 2.3691562 -0.7515578
-C 1.9424532 0.6379366 0.5404063
-H 2.4002487 1.1594963 1.3605924
-C -0.6917954 0.1654870 1.3347084
-C -0.8362892 -1.0065101 0.6720689
-C -1.9529217 0.6324024 -0.5919479
-H 0.1206167 0.2744315 2.1379298
-H -0.7608398 -1.9269854 1.1269616
-H -2.4322741 1.1742517 -1.2513596
-C -1.3463021 1.2318251 0.4963333
-H -1.5307437 2.1600706 0.9440174
-C -1.9611095 -0.8379697 -0.3962070
-H -1.8073209 -1.4459125 -1.3004684
-H -2.9859066 -1.4200188 0.0634000
-22
--388.079359829     xinge                    runpoint      44     runisomer      110     277.138
-C 1.8636749 -0.8598662 0.4322143
-H 1.7709648 -1.5142224 1.3621243
-H 2.8329069 -1.1540212 -0.1033441
-C 0.6996571 0.2180131 -1.3084639
-H 0.2732436 0.4194320 -2.4822069
-C 0.8254904 -1.0716886 -0.6322806
-H 0.8455599 -2.0337858 -1.1162701
-C 1.4380716 1.2092748 -0.5507892
-H 1.4396376 2.2704929 -0.7795168
-C 1.9439400 0.6353519 0.5416515
-H 2.3860183 1.1881841 1.3841594
-C -0.6939420 0.1542617 1.3431431
-C -0.8305905 -1.0081938 0.6682562
-C -1.9553886 0.6264279 -0.6020510
-H 0.0908209 0.2688635 2.1680445
-H -0.7778708 -1.9010202 1.1376235
-H -2.4551608 1.1761295 -1.2551308
-C -1.3448278 1.2316658 0.4967876
-H -1.4989498 2.1344299 0.9489798
-C -1.9550424 -0.8267573 -0.3845642
-H -1.8106752 -1.5128780 -1.3483599
-H -2.9922917 -1.4008567 0.0374176
-22
--388.073321108     xinge                    runpoint      43     runisomer      110     266.812
-C 1.8522439 -0.8645124 0.4199426
-H 1.7663450 -1.4972753 1.3739843
-H 2.8534601 -1.1295441 -0.1059641
-C 0.6946011 0.2127970 -1.3018220
-H 0.3231032 0.3900713 -2.4312362
-C 0.8274664 -1.0597438 -0.6310819
-H 0.8246812 -1.9461720 -1.0872906
-C 1.4416533 1.2199122 -0.5606180
-H 1.4654061 2.1716204 -0.8073446
-C 1.9460668 0.6326078 0.5446201
-H 2.3726902 1.2129609 1.4036377
-C -0.6956059 0.1454215 1.3518922
-C -0.8263617 -1.0091624 0.6623840
-C -1.9559275 0.6199454 -0.6083474
-H 0.0438386 0.2656071 2.1896260
-H -0.7885532 -1.9050741 1.1610024
-H -2.5018372 1.1974570 -1.2896765
-C -1.3430626 1.2275235 0.4979608
-H -1.4675019 2.1376092 0.9560949
-C -1.9497482 -0.8188101 -0.3738808
-H -1.8139122 -1.5651817 -1.3800805
-H -2.9767915 -1.3614352 0.0047538
-22
--388.083912617     xinge                    runpoint      42     runisomer      110     286.25
-C 1.8426147 -0.8695536 0.4083691
-H 1.7630953 -1.4709948 1.3737014
-H 2.8633577 -1.1055142 -0.0994237
-C 0.6900704 0.2070629 -1.2974046
-H 0.3801907 0.3549733 -2.3527355
-C 0.8291700 -1.0436453 -0.6293342
-H 0.7970143 -1.8926124 -1.0774965
-C 1.4440631 1.2262220 -0.5703389
-H 1.4921758 2.1181367 -0.8453398
-C 1.9486136 0.6303977 0.5490258
-H 2.3589539 1.2295934 1.4148445
-C -0.6971514 0.1391519 1.3605056
-C -0.8235160 -1.0100216 0.6549878
-C -1.9555037 0.6146206 -0.6122251
-H -0.0161106 0.2646352 2.2053610
-H -0.7935900 -1.9329784 1.1929461
-H -2.5573787 1.2224718 -1.3357459
-C -1.3410847 1.2195022 0.4998370
-H -1.4365858 2.1673720 0.9640217
-C -1.9452120 -0.8147361 -0.3650134
-H -1.8170951 -1.5969770 -1.3896569
-H -2.9418367 -1.3043709 -0.0315334
-22
--388.078375588     xinge                    runpoint      41     runisomer      110     275.705
-C 1.8352356 -0.8745190 0.3979835
-H 1.7607957 -1.4381609 1.3617582
-H 2.8614326 -1.0833601 -0.0842844
-C 0.6867501 0.2011652 -1.2938913
-H 0.4365346 0.3172563 -2.2659288
-C 0.8304437 -1.0224241 -0.6262725
-H 0.7612053 -1.8930785 -1.0970743
-C 1.4452833 1.2251069 -0.5785554
-H 1.5226096 2.1423501 -0.9038320
-C 1.9512840 0.6292460 0.5544008
-H 2.3448450 1.2358178 1.4162716
-C -0.6991435 0.1354096 1.3682465
-C -0.8218806 -1.0119769 0.6471033
-C -1.9550124 0.6117867 -0.6149515
-H -0.0823531 0.2664009 2.2212201
-H -0.7940146 -1.9698860 1.2243568
-H -2.6077712 1.2379338 -1.3764695
-C -1.3390610 1.2087699 0.5028215
-H -1.4052989 2.2104924 0.9666547
-C -1.9410651 -0.8145228 -0.3585714
-H -1.8197203 -1.6061697 -1.3758833
-H -2.8951895 -1.2353642 -0.0666949
-22
--388.069763418     xinge                    runpoint      40     runisomer      110     256.312
-C 1.8303800 -0.8788164 0.3891303
-H 1.7585508 -1.4033277 1.3419090
-H 2.8490890 -1.0648258 -0.0625609
-C 0.6855591 0.1953802 -1.2885504
-H 0.4804684 0.2818900 -2.2083146
-C 0.8309464 -0.9984332 -0.6227097
-H 0.7180221 -1.9301509 -1.1364833
-C 1.4455567 1.2187819 -0.5855041
-H 1.5562192 2.2159898 -0.9750308
-C 1.9537644 0.6294056 0.5601986
-H 2.3315383 1.2316138 1.4090903
-C -0.7022121 0.1339537 1.3741950
-C -0.8212630 -1.0159488 0.6397757
-C -1.9548843 0.6120702 -0.6172241
-H -0.1475146 0.2716516 2.2451953
-H -0.7907320 -2.0025613 1.2469046
-H -2.6443962 1.2372011 -1.4021925
-C -1.3371284 1.1967528 0.5073041
-H -1.3732628 2.2519363 0.9580829
-C -1.9362150 -0.8175674 -0.3552082
-H -1.8211880 -1.5927265 -1.3398947
-H -2.8535499 -1.1640621 -0.0934287
-22
--388.072554257     xinge                    runpoint      39     runisomer      110     259.262
-C 1.8280782 -0.8817989 0.3819492
-H 1.7550842 -1.3722754 1.3210221
-H 2.8305020 -1.0518314 -0.0375950
-C 0.6871281 0.1901766 -1.2787075
-H 0.5026691 0.2526480 -2.2187726
-C 0.8301048 -0.9753124 -0.6199442
-H 0.6716750 -1.9727827 -1.1785150
-C 1.4454378 1.2110273 -0.5921848
-H 1.5889590 2.2942000 -1.0427796
-C 1.9557186 0.6308712 0.5657653
-H 2.3211879 1.2192628 1.3970919
-C -0.7067532 0.1344379 1.3776435
-C -0.8214787 -1.0223087 0.6338426
-C -1.9551887 0.6155455 -0.6192985
-H -0.2068656 0.2807655 2.2830549
-H -0.7844695 -2.0229739 1.2554072
-H -2.6629295 1.2184135 -1.4086058
-C -1.3353777 1.1846269 0.5134004
-H -1.3409024 2.2805993 0.9353385
-C -1.9289175 -0.8228731 -0.3555696
-H -1.8209300 -1.5585033 -1.2849220
-H -2.8412522 -1.1016745 -0.1027562
-22
--388.065084892     xinge                    runpoint      38     runisomer      110     240.284
-C 1.8280502 -0.8828746 0.3764301
-H 1.7489620 -1.3507413 1.3074347
-H 2.8124964 -1.0463160 -0.0137144
-C 0.6909588 0.1865498 -1.2659359
-H 0.5059806 0.2282410 -2.2882056
-C 0.8274428 -0.9559186 -0.6185701
-H 0.6269266 -2.0005036 -1.2115888
-C 1.4454822 1.2041035 -0.5990936
-H 1.6172102 2.3514337 -1.0967348
-C 1.9567898 0.6334263 0.5703188
-H 2.3167094 1.2030082 1.3862690
-C -0.7127196 0.1365229 1.3785603
-C -0.8223682 -1.0309704 0.6299076
-C -1.9557616 0.6218951 -0.6211298
-H -0.2606113 0.2929399 2.3333373
-H -0.7757963 -2.0277958 1.2477036
-H -2.6620990 1.1828455 -1.3950400
-C -1.3338881 1.1732255 0.5209382
-H -1.3090848 2.2902546 0.8984086
-C -1.9183010 -0.8295918 -0.3596800
-H -1.8183006 -1.5088021 -1.2182052
-H -2.8721742 -1.0531152 -0.0894144
-22
--388.050871245     xinge                    runpoint      37     runisomer      110     207.827
-C 1.8297590 -0.8816659 0.3726269
-H 1.7390356 -1.3423863 1.3071073
-H 2.8030399 -1.0499848 0.0046759
-C 0.6959721 0.1855799 -1.2547150
-H 0.4993661 0.2064675 -2.3738131
-C 0.8227270 -0.9421909 -0.6185045
-H 0.5874154 -2.0040319 -1.2302274
-C 1.4461557 1.1990963 -0.6062480
-H 1.6387447 2.3772046 -1.1322865
-C 1.9566516 0.6367443 0.5730863
-H 2.3210649 1.1877503 1.3830860
-C -0.7197478 0.1399078 1.3776061
-C -0.8237934 -1.0414871 0.6283267
-C -1.9562255 0.6304319 -0.6223747
-H -0.3122166 0.3062080 2.3874084
-H -0.7650940 -2.0176307 1.2242574
-H -2.6437597 1.1345903 -1.3643858
-C -1.3327411 1.1630794 0.5295178
-H -1.2787812 2.2790568 0.8495069
-C -1.9058629 -0.8369119 -0.3661047
-H -1.8122838 -1.4560992 -1.1555525
-H -2.9321149 -1.0145945 -0.0570262
-22
--388.054259101     xinge                    runpoint      36     runisomer      110     215.581
-C 1.8326564 -0.8781575 0.3708467
-H 1.7250243 -1.3471268 1.3198105
-H 2.8076979 -1.0638197 0.0146556
-C 0.7013205 0.1879737 -1.2483846
-H 0.4892248 0.1871759 -2.4442070
-C 0.8159148 -0.9353163 -0.6193879
-H 0.5555782 -1.9806310 -1.2324363
-C 1.4478288 1.1965641 -0.6134890
-H 1.6523371 2.3681532 -1.1477329
-C 1.9551298 0.6405683 0.5735831
-H 2.3358956 1.1766856 1.3911838
-C -0.7274380 0.1442744 1.3757163
-C -0.8256570 -1.0530633 0.6291286
-C -1.9558794 0.6400529 -0.6222794
-H -0.3649485 0.3183322 2.4345519
-H -0.7524722 -1.9972301 1.1883043
-H -2.6144827 1.0812919 -1.3246373
-C -1.3320362 1.1544081 0.5385673
-H -1.2507802 2.2494921 0.7925256
-C -1.8940990 -0.8431322 -0.3719211
-H -1.8013122 -1.4227876 -1.1248573
-H -2.9950180 -0.9818680 -0.0144502
-22
--388.071808033     xinge                    runpoint      35     runisomer      110     258.573
-C 1.8364776 -0.8727150 0.3715329
-H 1.7078194 -1.3614558 1.3393808
-H 2.8259481 -1.0874391 0.0161258
-C 0.7064887 0.1939140 -1.2485087
-H 0.4789908 0.1713310 -2.4848136
-C 0.8070888 -0.9356720 -0.6208499
-H 0.5328302 -1.9317617 -1.2183573
-C 1.4507612 1.1967963 -0.6206445
-H 1.6574695 2.3245669 -1.1428560
-C 1.9523114 0.6448544 0.5718624
-H 2.3602675 1.1695409 1.4086693
-C -0.7354970 0.1492329 1.3737252
-C -0.8279279 -1.0644906 0.6319305
-C -1.9535297 0.6492613 -0.6195465
-H -0.4201488 0.3275954 2.4664149
-H -0.7375757 -1.9764133 1.1463319
-H -2.5875659 1.0346032 -1.2907913
-C -1.3319034 1.1470659 0.5473947
-H -1.2253559 2.2090325 0.7326140
-C -1.8847724 -0.8464722 -0.3744616
-H -1.7847252 -1.4285021 -1.1505518
-H -3.0420745 -0.9539203 0.0299136
-22
--388.083625544     xinge                    runpoint      34     runisomer      110     285.678
-C 1.8412852 -0.8659476 0.3749631
-H 1.6892270 -1.3803725 1.3576541
-H 2.8512020 -1.1188038 0.0116017
-C 0.7111969 0.2030003 -1.2554210
-H 0.4704688 0.1602273 -2.4905482
-C 0.7964691 -0.9426147 -0.6225469
-H 0.5192326 -1.8636702 -1.1906541
-C 1.4550697 1.1997608 -0.6275384
-H 1.6544644 2.2504822 -1.1189775
-C 1.9485278 0.6497160 0.5684503
-H 2.3908176 1.1633461 1.4289350
-C -0.7437342 0.1543250 1.3722363
-C -0.8306367 -1.0742223 0.6359998
-C -1.9477782 0.6565381 -0.6127072
-H -0.4772853 0.3330672 2.4786242
-H -0.7194127 -1.9694597 1.1073956
-H -2.5798104 1.0067278 -1.2811863
-C -1.3325090 1.1405217 0.5553022
-H -1.2018919 2.1703201 0.6753918
-C -1.8784982 -0.8473645 -0.3741944
-H -1.7659274 -1.4653356 -1.2213477
-H -3.0639014 -0.9314691 0.0700566
-22
--388.071794639     xinge                    runpoint      33     runisomer      110     258.102
-C 1.8472106 -0.8585484 0.3810854
-H 1.6713961 -1.3991583 1.3680623
-H 2.8746182 -1.1546642 0.0047110
-C 0.7153297 0.2143330 -1.2686362
-H 0.4645206 0.1552379 -2.4615130
-C 0.7845372 -0.9542025 -0.6239276
-H 0.5121668 -1.7908625 -1.1567939
-C 1.4606578 1.2047515 -0.6338318
-H 1.6452508 2.1573977 -1.0807064
-C 1.9442257 0.6552491 0.5640459
-H 2.4232227 1.1548062 1.4441711
-C -0.7520215 0.1590445 1.3715996
-C -0.8338168 -1.0809456 0.6406065
-C -1.9382509 0.6611199 -0.6014789
-H -0.5345105 0.3345647 2.4709844
-H -0.6968180 -1.9886156 1.0790569
-H -2.5970604 1.0016179 -1.3022344
-C -1.3340266 1.1341252 0.5617597
-H -1.1789170 2.1478808 0.6255213
-C -1.8752291 -0.8475675 -0.3734578
-H -1.7503286 -1.5099913 -1.3047037
-H -3.0570386 -0.9156230 0.1020258
-22
--388.059617291     xinge                    runpoint      32     runisomer      110     231.087
-C 1.8542284 -0.8511677 0.3895343
-H 1.6563004 -1.4142325 1.3671013
-H 2.8888175 -1.1913832 -0.0012092
-C 0.7189094 0.2267488 -1.2870167
-H 0.4610135 0.1576650 -2.4027017
-C 0.7722086 -0.9670407 -0.6238639
-H 0.5043602 -1.7401691 -1.1321791
-C 1.4670705 1.2096551 -0.6386851
-H 1.6350284 2.0724934 -1.0398511
-C 1.9398316 0.6614160 0.5592624
-H 2.4536381 1.1419912 1.4483044
-C -0.7602756 0.1628744 1.3718806
-C -0.8373499 -1.0845208 0.6454914
-C -1.9262403 0.6631907 -0.5874775
-H -0.5891523 0.3325886 2.4476563
-H -0.6701347 -2.0334165 1.0620811
-H -2.6267041 1.0127324 -1.3405284
-C -1.3365295 1.1277737 0.5665496
-H -1.1552190 2.1499083 0.5855669
-C -1.8747735 -0.8483097 -0.3739004
-H -1.7415039 -1.5460001 -1.3766732
-H -3.0215694 -0.9074810 0.1232698
-22
--388.069362191     xinge                    runpoint      31     runisomer      110     249.578
-C 1.8621046 -0.8443437 0.3997264
-H 1.6453740 -1.4234402 1.3544523
-H 2.8894332 -1.2256107 -0.0037795
-C 0.7221379 0.2391138 -1.3086569
-H 0.4578581 0.1683413 -2.3273674
-C 0.7606238 -0.9773333 -0.6209644
-H 0.4861431 -1.7416488 -1.1353910
-C 1.4734451 1.2106503 -0.6405928
-H 1.6329548 2.0423189 -1.0171163
-C 1.9356934 0.6680263 0.5545265
-H 2.4794627 1.1248059 1.4381812
-C -0.7684483 0.1653130 1.3727906
-C -0.8408854 -1.0860277 0.6508029
-C -1.9135157 0.6631867 -0.5729520
-H -0.6381293 0.3283201 2.4174932
-H -0.6422117 -2.0899834 1.0514124
-H -2.6514187 1.0313737 -1.3772534
-C -1.3398701 1.1223719 0.5697161
-H -1.1313842 2.1722897 0.5565573
-C -1.8768571 -0.8501238 -0.3762050
-H -1.7409286 -1.5656150 -1.4252756
-H -2.9606528 -0.9080874 0.1325010
-22
--388.071516011     xinge                    runpoint      30     runisomer      110     258.354
-C 1.8704831 -0.8384298 0.4109556
-H 1.6392286 -1.4262152 1.3327756
-H 2.8751933 -1.2546995 -0.0017888
-C 0.7255499 0.2505467 -1.3304895
-H 0.4488740 0.1868721 -2.2630332
-C 0.7501189 -0.9838629 -0.6153341
-H 0.4570781 -1.7964276 -1.1671860
-C 1.4791885 1.2056035 -0.6389548
-H 1.6442545 2.0935494 -1.0237296
-C 1.9320721 0.6747240 0.5501228
-H 2.4996666 1.1048808 1.4137332
-C -0.7765147 0.1659247 1.3737057
-C -0.8439713 -1.0868350 0.6566568
-C -1.9014052 0.6614000 -0.5597318
-H -0.6785416 0.3234877 2.3932136
-H -0.6170271 -2.1416446 1.0417785
-H -2.6596996 1.0516011 -1.3995094
-C -1.3436958 1.1193800 0.5714402
-H -1.1097574 2.2029603 0.5391420
-C -1.8809232 -0.8531625 -0.3806005
-H -1.7489029 -1.5659190 -1.4454299
-H -2.8818204 -0.9184598 0.1303901
-22
--388.071881444     xinge                    runpoint      29     runisomer      110     259.726
-C 1.8789364 -0.8335448 0.4224461
-H 1.6374270 -1.4237587 1.3074953
-H 2.8477041 -1.2770012 0.0047338
-C 0.7300521 0.2604397 -1.3486125
-H 0.4230832 0.2116353 -2.2482654
-C 0.7400821 -0.9882037 -0.6087492
-H 0.4274104 -1.8754227 -1.2085955
-C 1.4846644 1.1976672 -0.6355741
-H 1.6623601 2.1911918 -1.0438656
-C 1.9291401 0.6809916 0.5462360
-H 2.5150501 1.0853138 1.3779141
-C -0.7844460 0.1644209 1.3739839
-C -0.8462206 -1.0879400 0.6629265
-C -1.8907294 0.6579978 -0.5490654
-H -0.7084624 0.3197311 2.3870083
-H -0.5979587 -2.1764248 1.0304376
-H -2.6462791 1.0701336 -1.4010835
-C -1.3475834 1.1200513 0.5719938
-H -1.0930558 2.2300079 0.5337418
-C -1.8858399 -0.8573682 -0.3873039
-H -1.7650608 -1.5464856 -1.4357092
-H -2.7996869 -0.9397138 0.1213716
-22
--388.072415555     xinge                    runpoint      28     runisomer      110     260.181
-C 1.8869586 -0.8295548 0.4333877
-H 1.6384502 -1.4189212 1.2861778
-H 2.8113871 -1.2921647 0.0144262
-C 0.7360755 0.2682410 -1.3613446
-H 0.3748370 0.2424125 -2.2969005
-C 0.7299660 -0.9919732 -0.6028115
-H 0.4062370 -1.9515276 -1.2424283
-C 1.4903291 1.1907953 -0.6324715
-H 1.6793353 2.2907051 -1.0595276
-C 1.9269343 0.6862375 0.5429012
-H 2.5284537 1.0702738 1.3364771
-C -0.7921765 0.1607669 1.3735479
-C -0.8473850 -1.0898733 0.6692959
-C -1.8819544 0.6531008 -0.5416760
-H -0.7274238 0.3175228 2.4031273
-H -0.5871212 -2.1881579 1.0169221
-H -2.6101378 1.0854209 -1.3805629
-C -1.3511375 1.1250482 0.5717190
-H -1.0833462 2.2456092 0.5402443
-C -1.8897604 -0.8624502 -0.3967526
-H -1.7883654 -1.5089295 -1.3977596
-H -2.7372653 -0.9733789 0.1155308
-22
--388.065974632     xinge                    runpoint      27     runisomer      110     242.27
-C 1.8939279 -0.8261226 0.4430924
-H 1.6401512 -1.4152346 1.2767195
-H 2.7733315 -1.3014502 0.0245378
-C 0.7426884 0.2734453 -1.3709453
-H 0.3145250 0.2803509 -2.3778604
-C 0.7196126 -0.9959459 -0.5983713
-H 0.3978504 -2.0096295 -1.2599065
-C 1.4963162 1.1871560 -0.6307761
-H 1.6912517 2.3678989 -1.0625226
-C 1.9253521 0.6899096 0.5399947
-H 2.5443486 1.0642418 1.2968365
-C -0.7996368 0.1552239 1.3731113
-C -0.8473694 -1.0927735 0.6753524
-C -1.8752384 0.6467998 -0.5377470
-H -0.7361146 0.3157535 2.4348495
-H -0.5853051 -2.1756062 1.0022357
-H -2.5536617 1.0973856 -1.3405980
-C -1.3540431 1.1343765 0.5709818
-H -1.0817195 2.2464731 0.5579056
-C -1.8909247 -0.8677766 -0.4091349
-H -1.8167529 -1.4581779 -1.3384204
-H -2.7165367 -1.0211686 0.1247524
-22
--388.052147295     xinge                    runpoint      26     runisomer      110     211.75
-C 1.8990857 -0.8228787 0.4512245
-H 1.6408359 -1.4149017 1.2841686
-H 2.7422760 -1.3076373 0.0313100
-C 0.7486109 0.2758699 -1.3801626
-H 0.2569924 0.3244963 -2.4551004
-C 0.7091172 -1.0003449 -0.5957843
-H 0.4033781 -2.0427299 -1.2577504
-C 1.5025470 1.1876256 -0.6310173
-H 1.6967571 2.4125936 -1.0506514
-C 1.9242774 0.6916247 0.5373863
-H 2.5669369 1.0706154 1.2652473
-C -0.8067986 0.1482695 1.3737045
-C -0.8462530 -1.0964062 0.6806307
-C -1.8703352 0.6391087 -0.5367993
-H -0.7357138 0.3125362 2.4698608
-H -0.5919285 -2.1422605 0.9885083
-H -2.4832891 1.1081638 -1.2888713
-C -1.3560964 1.1473934 0.5701257
-H -1.0882158 2.2336556 0.5854482
-C -1.8894101 -0.8723500 -0.4228664
-H -1.8467992 -1.4057426 -1.2751524
-H -2.7381174 -1.0820155 0.1500022
-22
--388.059377562     xinge                    runpoint      25     runisomer      110     229.979
-C 1.9016776 -0.8196673 0.4579194
-H 1.6403551 -1.4170264 1.3080964
-H 2.7258332 -1.3138319 0.0313180
-C 0.7530664 0.2756318 -1.3904101
-H 0.2119431 0.3721109 -2.5084099
-C 0.6986989 -1.0051292 -0.5951477
-H 0.4222620 -2.0482459 -1.2355138
-C 1.5088411 1.1924014 -0.6334213
-H 1.6956181 2.4210515 -1.0242267
-C 1.9237964 0.6913060 0.5351498
-H 2.5972074 1.0900520 1.2435272
-C -0.8136914 0.1404823 1.3761207
-C -0.8443187 -1.1000646 0.6846044
-C -1.8664596 0.6298471 -0.5375599
-H -0.7274946 0.3061855 2.4970833
-H -0.6048103 -2.0973176 0.9791157
-H -2.4106544 1.1237624 -1.2398516
-C -1.3572329 1.1628032 0.5694316
-H -1.1017093 2.2128392 0.6212662
-C -1.8869984 -0.8747685 -0.4339957
-H -1.8745391 -1.3726115 -1.2410541
-H -2.7821743 -1.1498291 0.1793998
-22
--388.084524965     xinge                    runpoint      24     runisomer      110     290.112
-C 1.9012639 -0.8166955 0.4635626
-H 1.6401292 -1.4180218 1.3430421
-H 2.7267546 -1.3212802 0.0235210
-C 0.7557624 0.2730291 -1.4020717
-H 0.1841321 0.4200383 -2.5294362
-C 0.6886615 -1.0100832 -0.5963682
-H 0.4528110 -2.0267766 -1.1946811
-C 1.5149691 1.2012408 -0.6379935
-H 1.6881502 2.3929633 -0.9848331
-C 1.9242828 0.6892297 0.5335799
-H 2.6316461 1.1198954 1.2285137
-C -0.8203745 0.1324437 1.3807086
-C -0.8420247 -1.1025050 0.6866729
-C -1.8624785 0.6186430 -0.5382101
-H -0.7126860 0.2956565 2.5096748
-H -0.6201200 -2.0564282 0.9788686
-H -2.3503056 1.1541379 -1.2127114
-C -1.3575399 1.1787522 0.5690993
-H -1.1199029 2.1943219 0.6638374
-C -1.8852832 -0.8739530 -0.4387780
-H -1.8981911 -1.3779171 -1.2670646
-H -2.8288143 -1.2168494 0.2007233
-22
--388.093629853     xinge                    runpoint      23     runisomer      110     310.525
-C 1.8979229 -0.8144610 0.4684683
-H 1.6421544 -1.4137491 1.3814509
-H 2.7415042 -1.3281872 0.0102381
-C 0.7567111 0.2684818 -1.4149922
-H 0.1753109 0.4652177 -2.5160763
-C 0.6794057 -1.0147020 -0.5990971
-H 0.4920816 -1.9833009 -1.1392578
-C 1.5206742 1.2134203 -0.6444769
-H 1.6752339 2.3320491 -0.9354403
-C 1.9262249 0.6859318 0.5329336
-H 2.6641573 1.1553260 1.2149158
-C -0.8269142 0.1246850 1.3874154
-C -0.8398393 -1.1022977 0.6862829
-C -1.8577833 0.6056126 -0.5375515
-H -0.6923884 0.2806055 2.5053336
-H -0.6336500 -2.0375107 0.9929753
-H -2.3097834 1.2052253 -1.2187130
-C -1.3571820 1.1931960 0.5692562
-H -1.1400841 2.1902362 0.7121480
-C -1.8850785 -0.8710697 -0.4376457
-H -1.9178921 -1.4139130 -1.3409779
-H -2.8660982 -1.2767465 0.2072795
-22
--388.070200660     xinge                    runpoint      22     runisomer      110     255.128
-C 1.8921285 -0.8134821 0.4727432
-H 1.6479997 -1.4013131 1.4164197
-H 2.7627493 -1.3309999 -0.0041057
-C 0.7561258 0.2624994 -1.4286939
-H 0.1851009 0.5048503 -2.4701914
-C 0.6714542 -1.0178553 -0.6025762
-H 0.5354285 -1.9309739 -1.0776919
-C 1.5256464 1.2273547 -0.6522402
-H 1.6588538 2.2506840 -0.8814807
-C 1.9299846 0.6820524 0.5331916
-H 2.6889852 1.1911398 1.1984161
-C -0.8333629 0.1176435 1.3958435
-C -0.8379551 -1.0989017 0.6832141
-C -1.8528525 0.5921981 -0.5360191
-H -0.6674248 0.2613862 2.4860589
-H -0.6438011 -2.0484409 1.0235051
-H -2.2833818 1.2684433 -1.2503342
-C -1.3562542 1.2046332 0.5700241
-H -1.1608550 2.2073453 0.7652784
-C -1.8868470 -0.8685267 -0.4335458
-H -1.9326620 -1.4577621 -1.4256540
-H -2.8880574 -1.3250565 0.1966512
-22
--388.049926369     xinge                    runpoint      21     runisomer      110     206.96
-C 1.8844924 -0.8140537 0.4763524
-H 1.6583250 -1.3797416 1.4430933
-H 2.7829943 -1.3265661 -0.0150672
-C 0.7544313 0.2556089 -1.4423670
-H 0.2104700 0.5368360 -2.3982417
-C 0.6654024 -1.0174230 -0.6055221
-H 0.5768587 -1.8953723 -1.0243376
-C 1.5294469 1.2398612 -0.6601914
-H 1.6430772 2.1791785 -0.8321982
-C 1.9356891 0.6782102 0.5340109
-H 2.7024253 1.2229991 1.1770138
-C -0.8397867 0.1116422 1.4052693
-C -0.8361876 -1.0933203 0.6778030
-C -1.8484926 0.5805302 -0.5348197
-H -0.6380482 0.2390523 2.4580957
-H -0.6528120 -2.0794268 1.0663471
-H -2.2613676 1.3269807 -1.2914222
-C -1.3547073 1.2126777 0.5716257
-H -1.1831116 2.2411337 0.8208566
-C -1.8908300 -0.8680749 -0.4286752
-H -1.9411410 -1.4937022 -1.4953424
-H -2.8921170 -1.3587951 0.1687473
-22
--388.057961730     xinge                    runpoint      20     runisomer      110     222.115
-C 1.8755998 -0.8161388 0.4791902
-H 1.6727739 -1.3499769 1.4591298
-H 2.7966455 -1.3133124 -0.0194714
-C 0.7523975 0.2481959 -1.4546375
-H 0.2437120 0.5612480 -2.3144542
-C 0.6616442 -1.0110882 -0.6066396
-H 0.6120496 -1.9054847 -0.9935357
-C 1.5315506 1.2461843 -0.6670350
-H 1.6336074 2.1665064 -0.7984053
-C 1.9432357 0.6749164 0.5348325
-H 2.7032596 1.2480345 1.1510345
-C -0.8462986 0.1068668 1.4146714
-C -0.8342259 -1.0872483 0.6707344
-C -1.8451723 0.5723418 -0.5348593
-H -0.6035828 0.2152359 2.4313032
-H -0.6639858 -2.1126311 1.1135017
-H -2.2377634 1.3673729 -1.3294021
-C -1.3524578 1.2178039 0.5744084
-H -1.2086989 2.2791638 0.8745347
-C -1.8970591 -0.8706161 -0.4241783
-H -1.9424540 -1.5145407 -1.5383252
-H -2.8779967 -1.3762072 0.1249769
-22
--388.067341311     xinge                    runpoint      19     runisomer      110     247.07
-C 1.8659727 -0.8193700 0.4811026
-H 1.6900385 -1.3146618 1.4648835
-H 2.8005434 -1.2913979 -0.0157819
-C 0.7513280 0.2402051 -1.4633077
-H 0.2699597 0.5831915 -2.2442467
-C 0.6601274 -0.9990437 -0.6058437
-H 0.6410477 -1.9622390 -0.9853013
-C 1.5318591 1.2442100 -0.6722094
-H 1.6318343 2.2321537 -0.7825786
-C 1.9523394 0.6724826 0.5350448
-H 2.6927326 1.2651630 1.1227295
-C -0.8530515 0.1033907 1.4229843
-C -0.8318709 -1.0820462 0.6626887
-C -1.8430171 0.5686404 -0.5365294
-H -0.5625799 0.1916620 2.4160299
-H -0.6792011 -2.1337346 1.1572893
-H -2.2104361 1.3824031 -1.3573121
-C -1.3495299 1.2206706 0.5787124
-H -1.2386195 2.3089361 0.9214256
-C -1.9053161 -0.8764327 -0.4207011
-H -1.9361697 -1.5177631 -1.5505103
-H -2.8479973 -1.3770026 0.0683626
-22
--388.071056071     xinge                    runpoint      18     runisomer      110     255.997
-C 1.8560423 -0.8231228 0.4818733
-H 1.7080462 -1.2777932 1.4634598
-H 2.7939832 -1.2624925 -0.0040827
-C 0.7527166 0.2311311 -1.4660286
-H 0.2711136 0.6125838 -2.2164349
-C 0.6606328 -0.9841756 -0.6040308
-H 0.6649578 -2.0364090 -0.9878109
-C 1.5308907 1.2371809 -0.6759573
-H 1.6326450 2.3346902 -0.7785578
-C 1.9625441 0.6709856 0.5340609
-H 2.6744496 1.2753022 1.0959211
-C -0.8601195 0.1012264 1.4295946
-C -0.8290960 -1.0784669 0.6541992
-C -1.8419653 0.5697806 -0.5398381
-H -0.5142616 0.1694631 2.4171958
-H -0.6986281 -2.1349902 1.1921826
-H -2.1794179 1.3697017 -1.3721500
-C -1.3460847 1.2217469 0.5847428
-H -1.2725625 2.3221755 0.9576615
-C -1.9149688 -0.8852480 -0.4187902
-H -1.9220891 -1.5032018 -1.5316372
-H -2.8088123 -1.3634132 0.0044220
-22
--388.065164675     xinge                    runpoint      17     runisomer      110     242.107
-C 1.8460925 -0.8266275 0.4812404
-H 1.7243326 -1.2440216 1.4602248
-H 2.7788304 -1.2295339 0.0139699
-C 0.7568297 0.2210931 -1.4626299
-H 0.2430935 0.6517848 -2.2357894
-C 0.6629897 -0.9693553 -0.6018593
-H 0.6837031 -2.1001163 -0.9913934
-C 1.5291645 1.2286946 -0.6784615
-H 1.6315765 2.4301745 -0.7814634
-C 1.9732463 0.6703047 0.5313102
-H 2.6539563 1.2813646 1.0755915
-C -0.8673341 0.1003422 1.4346565
-C -0.8260273 -1.0767718 0.6456432
-C -1.8418438 0.5755613 -0.5444961
-H -0.4605198 0.1490592 2.4306256
-H -0.7212784 -2.1140553 1.2148954
-H -2.1460416 1.3307305 -1.3739503
-C -1.3423867 1.2212535 0.5925195
-H -1.3092613 2.3153779 0.9810419
-C -1.9246851 -0.8961194 -0.4190681
-H -1.9001006 -1.4724148 -1.4843742
-H -2.7746978 -1.3419838 -0.0576573
-22
--388.055997298     xinge                    runpoint      16     runisomer      110     217.866
-C 1.8362002 -0.8291048 0.4790445
-H 1.7365951 -1.2175020 1.4610321
-H 2.7596639 -1.1965142 0.0352201
-C 0.7623589 0.2114165 -1.4554260
-H 0.2004044 0.6889877 -2.2789977
-C 0.6670158 -0.9564553 -0.5994862
-H 0.6968408 -2.1380309 -0.9915679
-C 1.5269992 1.2206450 -0.6797462
-H 1.6267821 2.4960902 -0.7889774
-C 1.9837951 0.6702081 0.5262928
-H 2.6373507 1.2873899 1.0668542
-C -0.8742785 0.1006302 1.4388056
-C -0.8229189 -1.0768389 0.6372658
-C -1.8423707 0.5852231 -0.5498732
-H -0.4060084 0.1307369 2.4463995
-H -0.7454505 -2.0728876 1.2242517
-H -2.1129176 1.2712187 -1.3664958
-C -1.3387584 1.2191907 0.6018690
-H -1.3469681 2.2894075 0.9912051
-C -1.9323752 -0.9074074 -0.4220445
-H -1.8700637 -1.4293934 -1.4157670
-H -2.7680607 -1.3237753 -0.1058151
-22
--388.047809362     xinge                    runpoint      15     runisomer      110     200.195
-C 1.8262169 -0.8299145 0.4754498
-H 1.7431887 -1.2006126 1.4692873
-H 2.7433116 -1.1680062 0.0554529
-C 0.7678870 0.2035193 -1.4468133
-H 0.1590768 0.7112882 -2.3221288
-C 0.6724742 -0.9466140 -0.5968050
-H 0.7041087 -2.1438004 -0.9869025
-C 1.5245764 1.2138893 -0.6798341
-H 1.6178492 2.5234588 -0.7999000
-C 1.9937092 0.6705200 0.5187437
-H 2.6287242 1.2963078 1.0729749
-C -0.8804559 0.1018806 1.4426477
-C -0.8201185 -1.0781625 0.6291621
-C -1.8431072 0.5974100 -0.5548344
-H -0.3562089 0.1150826 2.4549285
-H -0.7690007 -2.0177699 1.2215634
-H -2.0842999 1.2025354 -1.3595532
-C -1.3355366 1.2153412 0.6124139
-H -1.3839000 2.2495286 0.9897979
-C -1.9363537 -0.9172904 -0.4272170
-H -1.8314061 -1.3825807 -1.3412483
-H -2.8063509 -1.3172335 -0.1318296
-22
--388.059686368     xinge                    runpoint      14     runisomer      110     230.746
-C 1.8159329 -0.8286892 0.4710163
-H 1.7433337 -1.1933784 1.4838530
-H 2.7366883 -1.1481359 0.0706793
-C 0.7725418 0.1982665 -1.4382848
-H 0.1288843 0.7117789 -2.3514111
-C 0.6790798 -0.9405107 -0.5936494
-H 0.7054709 -2.1161702 -0.9774273
-C 1.5219986 1.2088798 -0.6788328
-H 1.6049760 2.5094422 -0.8134254
-C 2.0028672 0.6712971 0.5088000
-H 2.6279776 1.3076028 1.0934508
-C -0.8854309 0.1038022 1.4465008
-C -0.8179995 -1.0797842 0.6212052
-C -1.8434686 0.6102975 -0.5576861
-H -0.3156542 0.1029406 2.4502126
-H -0.7896201 -1.9600412 1.2115127
-H -2.0658079 1.1409216 -1.3698706
-C -1.3330321 1.2092388 0.6235724
-H -1.4187335 2.2056666 0.9806213
-C -1.9372177 -0.9244552 -0.4320896
-H -1.7820675 -1.3468393 -1.2889244
-H -2.8815089 -1.3190023 -0.1386668
-22
--388.086801429     xinge                    runpoint      13     runisomer      110     295.18
-C 1.8053957 -0.8253857 0.4664897
-H 1.7369864 -1.1940080 1.4997917
-H 2.7430367 -1.1392265 0.0789530
-C 0.7758686 0.1960356 -1.4306115
-H 0.1146412 0.6883657 -2.3605824
-C 0.6865259 -0.9384051 -0.5898818
-H 0.7010717 -2.0578197 -0.9641638
-C 1.5193124 1.2058954 -0.6769524
-H 1.5886872 2.4545371 -0.8289186
-C 2.0114819 0.6728049 0.4970102
-H 2.6312866 1.3173474 1.1239548
-C -0.8888940 0.1060465 1.4503922
-C -0.8168773 -1.0803520 0.6130164
-C -1.8430057 0.6223395 -0.5569685
-H -0.2871494 0.0952040 2.4302982
-H -0.8053062 -1.9155377 1.2024655
-H -2.0614704 1.0991018 -1.4123398
-C -1.3314669 1.2002747 0.6346294
-H -1.4510609 2.1711488 0.9690578
-C -1.9372127 -0.9281353 -0.4335082
-H -1.7185520 -1.3374471 -1.2884370
-H -2.9679338 -1.3199531 -0.1359113
-22
--388.092638582     xinge                    runpoint      12     runisomer      110     307.81
-C 1.7951238 -0.8202488 0.4625040
-H 1.7245987 -1.1999571 1.5110626
-H 2.7595567 -1.1411171 0.0812248
-C 0.7776500 0.1968358 -1.4240740
-H 0.1181804 0.6418234 -2.3477710
-C 0.6945052 -0.9399275 -0.5853789
-H 0.6912085 -1.9770756 -0.9496461
-C 1.5164984 1.2049564 -0.6744821
-H 1.5698493 2.3632832 -0.8460224
-C 2.0198959 0.6753113 0.4841651
-H 2.6336678 1.3205963 1.1582748
-C -0.8906861 0.1082430 1.4541245
-C -0.8169308 -1.0786353 0.6042217
-C -1.8418011 0.6331407 -0.5529848
-H -0.2714114 0.0926198 2.3969402
-H -0.8148807 -1.8988538 1.2031821
-H -2.0695933 1.0761851 -1.4824708
-C -1.3309714 1.1881359 0.6449671
-H -1.4811751 2.1573289 0.9599288
-C -1.9378984 -0.9287757 -0.4312327
-H -1.6431022 -1.3531693 -1.3365114
-H -3.0433280 -1.3141928 -0.1318306
-22
--388.065088651     xinge                    runpoint      11     runisomer      110     242.488
-C 1.7859604 -0.8136883 0.4594469
-H 1.7069474 -1.2087386 1.5128929
-H 2.7791206 -1.1517861 0.0803190
-C 0.7778537 0.2003384 -1.4185179
-H 0.1388671 0.5751469 -2.3147113
-C 0.7027412 -0.9436547 -0.5798777
-H 0.6761800 -1.8924073 -0.9395489
-C 1.5134626 1.2054130 -0.6717129
-H 1.5498617 2.2488649 -0.8653799
-C 2.0283988 0.6789035 0.4710961
-H 2.6311882 1.3136974 1.1904762
-C -0.8908408 0.1100133 1.4573097
-C -0.8181916 -1.0744036 0.5950114
-C -1.8403492 0.6429918 -0.5476250
-H -0.2666277 0.0956406 2.3554780
-H -0.8180205 -1.9132947 1.2155659
-H -2.0843703 1.0632268 -1.5586536
-C -1.3316821 1.1734165 0.6543080
-H -1.5087486 2.1659864 0.9548396
-C -1.9393498 -0.9276834 -0.4277062
-H -1.5674519 -1.3792261 -1.4015783
-H -3.0944994 -1.2997789 -0.1312373
-22
--388.044971718     xinge                    runpoint      10     runisomer      110     195.262
-C 1.7787398 -0.8061612 0.4574796
-H 1.6850041 -1.2183382 1.5029393
-H 2.7940850 -1.1685126 0.0792521
-C 0.7767289 0.2058406 -1.4132508
-H 0.1724553 0.4939419 -2.2683274
-C 0.7110487 -0.9468775 -0.5727836
-H 0.6556430 -1.8350534 -0.9443925
-C 1.5100351 1.2051448 -0.6687121
-H 1.5308194 2.1422797 -0.8909299
-C 2.0371535 0.6834539 0.4585404
-H 2.6218456 1.2952646 1.2161812
-C -0.8896364 0.1109905 1.4593612
-C -0.8205764 -1.0686146 0.5862626
-C -1.8391398 0.6520188 -0.5428156
-H -0.2680480 0.1043323 2.3147571
-H -0.8149085 -1.9487019 1.2323818
-H -2.1004459 1.0534884 -1.6201055
-C -1.3338406 1.1576524 0.6626869
-H -1.5318702 2.1882176 0.9521897
-C -1.9411183 -0.9257586 -0.4250529
-H -1.5036272 -1.4036501 -1.4579656
-H -3.1150494 -1.2769513 -0.1363770
-22
--388.060131523     xinge                    runpoint      9     runisomer      110     228.621
-C 1.7740790 -0.7981041 0.4565765
-H 1.6598124 -1.2274070 1.4816355
-H 2.7988564 -1.1886953 0.0802433
-C 0.7749989 0.2122747 -1.4068219
-H 0.2087273 0.4067126 -2.2241612
-C 0.7193423 -0.9471079 -0.5635454
-H 0.6283415 -1.8320398 -0.9743998
-C 1.5060286 1.2004644 -0.6650549
-H 1.5149145 2.0934809 -0.9327667
-C 2.0461955 0.6886557 0.4470854
-H 2.6056561 1.2662594 1.2331226
-C -0.8875551 0.1108413 1.4595842
-C -0.8239120 -1.0626240 0.5789981
-C -1.8384888 0.6600703 -0.5398198
-H -0.2686188 0.1184265 2.2857245
-H -0.8061247 -1.9904098 1.2436350
-H -2.1144664 1.0443050 -1.6543389
-C -1.3377431 1.1426652 0.6702035
-H -1.5478659 2.2113838 0.9496255
-C -1.9428116 -0.9233317 -0.4243690
-H -1.4590417 -1.4204822 -1.4932088
-H -3.1030352 -1.2470807 -0.1479377
-22
--388.078121933     xinge                    runpoint      8     runisomer      110     273.342
-C 1.7723404 -0.7898917 0.4565690
-H 1.6323256 -1.2354069 1.4521842
-H 2.7906244 -1.2102171 0.0844691
-C 0.7738055 0.2184319 -1.3971292
-H 0.2320115 0.3224351 -2.2063437
-C 0.7273373 -0.9448863 -0.5528131
-H 0.5953002 -1.8742278 -1.0253046
-C 1.5013756 1.1901482 -0.6606348
-H 1.5030255 2.1243856 -0.9976743
-C 2.0554698 0.6940423 0.4371879
-H 2.5845304 1.2298161 1.2414845
-C -0.8850370 0.1092762 1.4575126
-C -0.8279714 -1.0575333 0.5739287
-C -1.8385433 0.6668906 -0.5392721
-H -0.2621557 0.1375158 2.2770346
-H -0.7926093 -2.0266815 1.2420919
-H -2.1247261 1.0354858 -1.6559340
-C -1.3436375 1.1299664 0.6768486
-H -1.5546208 2.2253943 0.9457553
-C -1.9440530 -0.9204097 -0.4261371
-H -1.4374290 -1.4272592 -1.5026084
-H -3.0604139 -1.2124170 -0.1654566
-22
--388.079088662     xinge                    runpoint      7     runisomer      110     276.64
-C 1.7736553 -0.7818235 0.4571894
-H 1.6032756 -1.2426283 1.4201333
-H 2.7692951 -1.2316318 0.0921243
-C 0.7736848 0.2234644 -1.3829406
-H 0.2330507 0.2448489 -2.2308298
-C 0.7344047 -0.9426633 -0.5421697
-H 0.5615927 -1.9300715 -1.0811659
-C 1.4960944 1.1782186 -0.6569504
-H 1.4952864 2.1961215 -1.0733150
-C 2.0648585 0.6989973 0.4291642
-H 2.5620770 1.1909577 1.2442103
-C -0.8821118 0.1061009 1.4533483
-C -0.8325027 -1.0540527 0.5713897
-C -1.8393079 0.6722370 -0.5412944
-H -0.2478666 0.1609915 2.2894141
-H -0.7755095 -2.0503622 1.2243086
-H -2.1307921 1.0282183 -1.6246763
-C -1.3516785 1.1205356 0.6824775
-H -1.5511531 2.2247087 0.9403928
-C -1.9442065 -0.9168159 -0.4305916
-H -1.4401957 -1.4231603 -1.4852781
-H -2.9945939 -1.1763862 -0.1870826
-22
--388.066374445     xinge                    runpoint      6     runisomer      110     246.047
-C 1.7779124 -0.7741269 0.4581442
-H 1.5731556 -1.2498459 1.3921381
-H 2.7374052 -1.2523503 0.1025032
-C 0.7735406 0.2268559 -1.3656278
-H 0.2211287 0.1736637 -2.2854735
-C 0.7399100 -0.9422183 -0.5329058
-H 0.5327413 -1.9759373 -1.1285395
-C 1.4902863 1.1688927 -0.6556812
-H 1.4917706 2.2670516 -1.1428838
-C 2.0741677 0.7028933 0.4230604
-H 2.5430191 1.1558173 1.2467756
-C -0.8783599 0.1012982 1.4479572
-C -0.8372655 -1.0525684 0.5714185
-C -1.8406398 0.6758757 -0.5454706
-H -0.2310294 0.1876102 2.3151258
-H -0.7560226 -2.0581988 1.1898475
-H -2.1336398 1.0249618 -1.5656506
-C -1.3619003 1.1147819 0.6868640
-H -1.5376480 2.2082785 0.9342891
-C -1.9420391 -0.9121792 -0.4379019
-H -1.4668643 -1.4084498 -1.4429636
-H -2.9219080 -1.1442116 -0.2087746
-22
--388.055996559     xinge                    runpoint      5     runisomer      110     219.826
-C 1.7847114 -0.7669814 0.4592601
-H 1.5424715 -1.2574827 1.3737578
-H 2.7000708 -1.2729183 0.1140636
-C 0.7716743 0.2279609 -1.3478262
-H 0.2122786 0.1108453 -2.3449429
-C 0.7434274 -0.9442792 -0.5257393
-H 0.5124985 -2.0004452 -1.1600252
-C 1.4842141 1.1644449 -0.6576062
-H 1.4921759 2.3164448 -1.1965269
-C 2.0831600 0.7052759 0.4186536
-H 2.5317643 1.1300383 1.2552793
-C -0.8732760 0.0950790 1.4423788
-C -0.8420528 -1.0531641 0.5738246
-C -1.8421880 0.6775004 -0.5506700
-H -0.2188705 0.2153303 2.3433313
-H -0.7352388 -2.0504226 1.1406726
-H -2.1364876 1.0302319 -1.4914622
-C -1.3741873 1.1124959 0.6897626
-H -1.5153663 2.1795017 0.9289279
-C -1.9356415 -0.9058678 -0.4481199
-H -1.5143344 -1.3851130 -1.3812949
-H -2.8691465 -1.1228725 -0.2237720
-22
--388.058830541     xinge                    runpoint      4     runisomer      110     229.873
-C 1.7933420 -0.7605617 0.4606216
-H 1.5122765 -1.2646338 1.3673105
-H 2.6644749 -1.2951786 0.1246344
-C 0.7669178 0.2261240 -1.3316097
-H 0.2166054 0.0599143 -2.3906448
-C 0.7447710 -0.9489501 -0.5210010
-H 0.5029242 -1.9995201 -1.1722251
-C 1.4782668 1.1658216 -0.6627588
-H 1.4959033 2.3363654 -1.2298781
-C 2.0916742 0.7060240 0.4156922
-H 2.5304041 1.1167730 1.2727736
-C -0.8665958 0.0878614 1.4373885
-C -0.8467131 -1.0555729 0.5782006
-C -1.8433204 0.6765989 -0.5549327
-H -0.2167913 0.2417015 2.3650387
-H -0.7139115 -2.0312548 1.0810960
-H -2.1458836 1.0517476 -1.4239736
-C -1.3882576 1.1128134 0.6909668
-H -1.4864562 2.1465156 0.9264673
-C -1.9237013 -0.8970534 -0.4606023
-H -1.5749807 -1.3591086 -1.3140154
-H -2.8606218 -1.1178109 -0.2253167
-22
--388.087139619     xinge                    runpoint      3     runisomer      110     300.617
-C 1.8028930 -0.7550804 0.4625488
-H 1.4845576 -1.2688760 1.3714445
-H 2.6380958 -1.3217099 0.1320423
-C 0.7587754 0.2209508 -1.3181608
-H 0.2377264 0.0236525 -2.4132611
-C 0.7439921 -0.9560024 -0.5187734
-H 0.5048035 -1.9731393 -1.1640967
-C 1.4728622 1.1731930 -0.6707750
-H 1.5022504 2.3245533 -1.2413309
-C 2.0997013 0.7053898 0.4141125
-H 2.5377482 1.1157542 1.2967188
-C -0.8583822 0.0801821 1.4333669
-C -0.8511883 -1.0590811 0.5839120
-C -1.8433035 0.6725968 -0.5562527
-H -0.2271925 0.2643703 2.3749116
-H -0.6920464 -2.0099711 1.0178446
-H -2.1699390 1.0985098 -1.3859781
-C -1.4036862 1.1143257 0.6903635
-H -1.4534223 2.1213253 0.9295025
-C -1.9077621 -0.8848310 -0.4729555
-H -1.6350478 -1.3442382 -1.2690357
-H -2.8930708 -1.1273388 -0.2129592
-22
--388.119047585 xinge    runpoint 2  runisomer  110
-C 1.81253 -0.750827 0.465381
-H 1.46199 -1.26718 1.38262
-H 2.62568 -1.35409 0.135217
-C 0.747272 0.212426 -1.30797
-H 0.275317 0.00353817 -2.40959
-C 0.741387 -0.964928 -0.51889
-H 0.5177 -1.92487 -1.13678
-C 1.46835 1.18611 -0.681094
-H 1.51052 2.28205 -1.23098
-C 2.10731 0.703886 0.413981
-H 2.55043 1.12426 1.3204
-C -0.84897 0.0725896 1.43034
-C -0.855552 -1.06258 0.590167
-C -1.84201 0.665675 -0.554475
-H -0.24968 0.28145 2.37138
-H -0.668541 -2.00032 0.958994
-H -2.21044 1.17113 -1.37967
-C -1.41997 1.11559 0.688045
-H -1.41823 2.11497 0.940053
-C -1.89122 -0.868382 -0.481758
-H -1.68116 -1.35917 -1.27987
-H -2.94117 -1.14403 -0.192358
-22
--388.171242 xinge    runpoint 1  runisomer  110
-C 1.8217448 -0.7482174 0.4692608
-H 1.4472467 -1.2571089 1.3970209
-H 2.6270416 -1.3910026 0.1350076
-C 0.7328633 0.2009378 -1.3010050
-H 0.3265036 -0.0002870 -2.3809219
-C 0.7375188 -0.9747702 -0.5208086
-H 0.5394332 -1.8640286 -1.0950980
-C 1.4649304 1.2034034 -0.6929681
-H 1.5201412 2.2144813 -1.2013170
-C 2.1145166 0.7021158 0.4152529
-H 2.5648641 1.1388034 1.3365923
-C -0.8389014 0.0655496 1.4280564
-C -0.8599346 -1.0651041 0.5963255
-C -1.8402042 0.6572609 -0.5514252
-H -0.2813768 0.2918757 2.3565976
-H -0.6419791 -2.0142857 0.9105574
-H -2.2594990 1.2566084 -1.3853613
-C -1.4365975 1.1158751 0.6844318
-H -1.3821231 2.1297291 0.9577780
-C -1.8760803 -0.8485170 -0.4864670
-H -1.7142294 -1.4041618 -1.3454495
-H -2.9824163 -1.1606864 -0.1693791
-22
--388.171242 xinge    runpoint 1  runisomer  110
-C 1.8217448 -0.7482174 0.4692608
-H 1.4472467 -1.2571089 1.3970209
-H 2.6270416 -1.3910026 0.1350076
-C 0.7328633 0.2009378 -1.3010050
-H 0.3265036 -0.0002870 -2.3809219
-C 0.7375188 -0.9747702 -0.5208086
-H 0.5394332 -1.8640286 -1.0950980
-C 1.4649304 1.2034034 -0.6929681
-H 1.5201412 2.2144813 -1.2013170
-C 2.1145166 0.7021158 0.4152529
-H 2.5648641 1.1388034 1.3365923
-C -0.8389014 0.0655496 1.4280564
-C -0.8599346 -1.0651041 0.5963255
-C -1.8402042 0.6572609 -0.5514252
-H -0.2813768 0.2918757 2.3565976
-H -0.6419791 -2.0142857 0.9105574
-H -2.2594990 1.2566084 -1.3853613
-C -1.4365975 1.1158751 0.6844318
-H -1.3821231 2.1297291 0.9577780
-C -1.8760803 -0.8485170 -0.4864670
-H -1.7142294 -1.4041618 -1.3454495
-H -2.9824163 -1.1606864 -0.1693791
-22
--388.119047585 xinge    runpoint 2  runisomer  110
-C 1.83039 -0.747721 0.474084
-H 1.44232 -1.23753 1.4118
-H 2.63789 -1.4282 0.133821
-C 0.716383 0.187263 -1.29668
-H 0.38601 0.0107054 -2.3339
-C 0.733231 -0.983745 -0.523358
-H 0.565121 -1.81025 -1.05066
-C 1.46265 1.22277 -0.705237
-H 1.53105 2.1375 -1.16007
-C 2.12122 0.700655 0.417637
-H 2.57846 1.1563 1.34019
-C -0.828881 0.0593888 1.42597
-C -0.864297 -1.06668 0.602191
-C -1.83884 0.649218 -0.548984
-H -0.317175 0.295765 2.33671
-H -0.613024 -2.05213 0.873275
-H -2.30719 1.33817 -1.38381
-C -1.45298 1.11546 0.680265
-H -1.34669 2.15693 0.97931
-C -1.86295 -0.827826 -0.4896
-H -1.7421 -1.45781 -1.4307
-H -3.00432 -1.17253 -0.147908
-22
--388.109617065     xinge                    runpoint      3     runisomer      110     351.371
-C 1.8385027 -0.7496798 0.4795832
-H 1.4481489 -1.2088133 1.4255757
-H 2.6526365 -1.4604021 0.1344252
-C 0.6989800 0.1725177 -1.2937061
-H 0.4459490 0.0329428 -2.2836711
-C 0.7295234 -0.9892062 -0.5247254
-H 0.5877266 -1.7941569 -1.0222885
-C 1.4613095 1.2401989 -0.7159538
-H 1.5447922 2.0854700 -1.1245411
-C 2.1272280 0.6999791 0.4206054
-H 2.5900119 1.1745767 1.3291062
-C -0.8197149 0.0542830 1.4232908
-C -0.8683346 -1.0683610 0.6078430
-C -1.8385973 0.6431305 -0.5482490
-H -0.3504658 0.2945509 2.3213710
-H -0.5854687 -2.1016591 0.8442807
-H -2.3467358 1.4033982 -1.3654553
-C -1.4684640 1.1150377 0.6763939
-H -1.3145497 2.1837091 0.9998877
-C -1.8522511 -0.8086416 -0.4932675
-H -1.7679826 -1.5013998 -1.5069310
-H -3.0013971 -1.1768873 -0.1303993
-22
--388.064557520     xinge                    runpoint      4     runisomer      110     245.192
-C 1.8461998 -0.7541459 0.4854328
-H 1.4643866 -1.1727155 1.4385850
-H 2.6665706 -1.4831866 0.1389700
-C 0.6819084 0.1579988 -1.2900669
-H 0.4971056 0.0611394 -2.2552258
-C 0.7270448 -0.9895419 -0.5236719
-H 0.6033675 -1.8355742 -1.0219052
-C 1.4604839 1.2508940 -0.7228193
-H 1.5650318 2.1024533 -1.1165947
-C 2.1322915 0.7003964 0.4234854
-H 2.5996858 1.1925773 1.3041821
-C -0.8121323 0.0503071 1.4192469
-C -0.8716635 -1.0714256 0.6133035
-C -1.8398449 0.6401683 -0.5496755
-H -0.3752283 0.2902796 2.3206290
-H -0.5641664 -2.1478313 0.8209204
-H -2.3746254 1.4450832 -1.3280108
-C -1.4824124 1.1151719 0.6735504
-H -1.2887039 2.1997828 1.0153997
-C -1.8443380 -0.7924704 -0.4983896
-H -1.7916035 -1.5254759 -1.5602585
-H -2.9723812 -1.1724938 -0.1184047
-22
--388.048057815     xinge                    runpoint      5     runisomer      110     202.83
-C 1.8536340 -0.7608392 0.4913074
-H 1.4894467 -1.1321096 1.4526331
-H 2.6766919 -1.4939425 0.1486074
-C 0.6660275 0.1448396 -1.2841316
-H 0.5338262 0.0911332 -2.2704801
-C 0.7257702 -0.9865136 -0.5208516
-H 0.6149760 -1.9166088 -1.0390590
-C 1.4600539 1.2541657 -0.7254711
-H 1.5918334 2.1871551 -1.1359206
-C 2.1361712 0.7019801 0.4255636
-H 2.6088845 1.2105509 1.2688607
-C -0.8065279 0.0475620 1.4135536
-C -0.8740127 -1.0767187 0.6184286
-C -1.8427234 0.6411106 -0.5532850
-H -0.3890508 0.2839303 2.3389160
-H -0.5528577 -2.1796772 0.8021304
-H -2.3895754 1.4599255 -1.2733268
-C -1.4942857 1.1160726 0.6722298
-H -1.2716360 2.1996727 1.0232983
-C -1.8393462 -0.7802209 -0.5052097
-H -1.8117647 -1.5263788 -1.5853794
-H -2.9191570 -1.1591985 -0.1126747
-22
--388.067537147     xinge                    runpoint      6     runisomer      110     246.354
-C 1.8609419 -0.7692159 0.4969006
-H 1.5208247 -1.0903777 1.4705167
-H 2.6819144 -1.4920749 0.1634653
-C 0.6515223 0.1338114 -1.2766468
-H 0.5570780 0.1217011 -2.3244002
-C 0.7255121 -0.9833054 -0.5174772
-H 0.6265516 -2.0042194 -1.0563232
-C 1.4604460 1.2533986 -0.7253013
-H 1.6189321 2.2934138 -1.1624910
-C 2.1386338 0.7045884 0.4261345
-H 2.6200461 1.2299391 1.2284378
-C -0.8028735 0.0462396 1.4067197
-C -0.8752823 -1.0845478 0.6229532
-C -1.8471634 0.6463019 -0.5587289
-H -0.3941904 0.2744388 2.3713648
-H -0.5534824 -2.1916344 0.7880285
-H -2.3922925 1.4481444 -1.2062281
-C -1.5036956 1.1176148 0.6726682
-H -1.2648850 2.1825053 1.0227349
-C -1.8370779 -0.7723405 -0.5137202
-H -1.8271851 -1.5033298 -1.5810338
-H -2.8473694 -1.1381485 -0.1127290
-22
--388.079918131     xinge                    runpoint      7     runisomer      110     278.369
-C 1.8681528 -0.7785701 0.5020073
-H 1.5558050 -1.0505898 1.4946926
-H 2.6832140 -1.4790481 0.1826819
-C 0.6383199 0.1255555 -1.2701262
-H 0.5699002 0.1517163 -2.3908883
-C 0.7262333 -0.9822481 -0.5141377
-H 0.6398071 -2.0757087 -1.0634139
-C 1.4620280 1.2512868 -0.7233261
-H 1.6405991 2.3853344 -1.1820223
-C 2.1394843 0.7079706 0.4245710
-H 2.6359938 1.2526870 1.1885540
-C -0.8009087 0.0465060 1.3997203
-C -0.8755253 -1.0947162 0.6265601
-C -1.8528093 0.6554508 -0.5652417
-H -0.3952677 0.2598350 2.4072697
-H -0.5661841 -2.1830491 0.7793612
-H -2.3864643 1.4148378 -1.1350950
-C -1.5104189 1.1193517 0.6748417
-H -1.2688004 2.1517756 1.0146101
-C -1.8368170 -0.7687389 -0.5238909
-H -1.8366836 -1.4575013 -1.5485738
-H -2.7684848 -1.1125601 -0.1157237
-22
--388.074598519     xinge                    runpoint      8     runisomer      110     265.195
-C 1.8750961 -0.7881060 0.5066519
-H 1.5922282 -1.0148496 1.5255278
-H 2.6837947 -1.4583930 0.2044285
-C 0.6264324 0.1206324 -1.2667005
-H 0.5740176 0.1789413 -2.4466509
-C 0.7279736 -0.9845909 -0.5109337
-H 0.6548996 -2.1199721 -1.0564945
-C 1.4648869 1.2490246 -0.7200039
-H 1.6539138 2.4461634 -1.1886511
-C 2.1386531 0.7119091 0.4205013
-H 2.6586505 1.2798360 1.1529867
-C -0.8003737 0.0483471 1.3934629
-C -0.8749270 -1.1065071 0.6289218
-C -1.8588154 0.6673291 -0.5715251
-H -0.3965010 0.2388864 2.4361227
-H -0.5893264 -2.1583231 0.7772990
-H -2.3811992 1.3731596 -1.0734300
-C -1.5144189 1.1205024 0.6784812
-H -1.2823096 2.1156675 1.0017410
-C -1.8371505 -0.7686141 -0.5357273
-H -1.8392314 -1.3928226 -1.4930934
-H -2.7018461 -1.0885679 -0.1148537
-22
--388.055724347     xinge                    runpoint      9     runisomer      110     217.301
-C 1.8813868 -0.7969880 0.5111597
-H 1.6287972 -0.9842413 1.5604026
-H 2.6888452 -1.4353030 0.2261204
-C 0.6159509 0.1193428 -1.2674051
-H 0.5701987 0.2011290 -2.4786719
-C 0.7307593 -0.9908065 -0.5078131
-H 0.6713293 -2.1327193 -1.0350038
-C 1.4688936 1.2470435 -0.7156162
-H 1.6577898 2.4695061 -1.1806433
-C 2.1363068 0.7163237 0.4139589
-H 2.6877542 1.3101437 1.1220816
-C -0.8011028 0.0515311 1.3885152
-C -0.8737960 -1.1186226 0.6296988
-C -1.8637251 0.6797228 -0.5758358
-H -0.4005523 0.2117097 2.4508847
-H -0.6194421 -2.1278646 0.7835324
-H -2.3925167 1.3452145 -1.0392567
-C -1.5158460 1.1199914 0.6831046
-H -1.3029520 2.0868121 0.9887677
-C -1.8363328 -0.7703861 -0.5488294
-H -1.8340710 -1.3188106 -1.4278175
-H -2.6701776 -1.0737359 -0.1002917
-22
--388.036699019     xinge                    runpoint      10     runisomer      110     170.786
-C 1.8865771 -0.8044292 0.5160270
-H 1.6647662 -0.9592724 1.5945743
-H 2.7040005 -1.4151425 0.2451156
-C 0.6070063 0.1216517 -1.2723752
-H 0.5589331 0.2166729 -2.4816873
-C 0.7345600 -1.0007887 -0.5047315
-H 0.6882821 -2.1137832 -1.0001305
-C 1.4737728 1.2454979 -0.7104677
-H 1.6520944 2.4536560 -1.1579881
-C 2.1328577 0.7212691 0.4053570
-H 2.7207200 1.3400664 1.0932837
-C -0.8030133 0.0556586 1.3850772
-C -0.8725206 -1.1292673 0.6285203
-C -1.8662412 0.6906836 -0.5769149
-H -0.4085038 0.1795797 2.4486238
-H -0.6518128 -2.1076258 0.8003619
-H -2.4342580 1.3483929 -1.0449600
-C -1.5149518 1.1167960 0.6881806
-H -1.3278992 2.0785285 0.9807819
-C -1.8336842 -0.7719529 -0.5610489
-H -1.8208782 -1.2548579 -1.3816735
-H -2.6826499 -1.0710826 -0.0676192
-22
--388.039512383     xinge                    runpoint      11     runisomer      110     179.562
-C 1.8904524 -0.8098677 0.5216737
-H 1.6994438 -0.9403043 1.6230530
-H 2.7322450 -1.4009535 0.2598440
-C 0.5997427 0.1272057 -1.2810988
-H 0.5406594 0.2247341 -2.4557530
-C 0.7392935 -1.0138675 -0.5016330
-H 0.7047456 -2.0672951 -0.9548270
-C 1.4791312 1.2444131 -0.7049342
-H 1.6373303 2.3999416 -1.1217668
-C 2.1288649 0.7267981 0.3953232
-H 2.7537936 1.3651979 1.0631902
-C -0.8060753 0.0602402 1.3830429
-C -0.8713955 -1.1367801 0.6250273
-C -1.8667172 0.7003481 -0.5752057
-H -0.4200361 0.1445462 2.4304210
-H -0.6826885 -2.1123269 0.8300348
-H -2.5004161 1.3749440 -1.0836760
-C -1.5119293 1.1106815 0.6934061
-H -1.3558835 2.0963560 0.9805141
-C -1.8303425 -0.7713932 -0.5682805
-H -1.7996613 -1.2257950 -1.3946560
-H -2.7260270 -1.0764696 -0.0250030
-22
--388.074133152     xinge                    runpoint      12     runisomer      110     265.913
-C 1.8932689 -0.8130970 0.5282579
-H 1.7319208 -0.9276889 1.6421726
-H 2.7713645 -1.3918823 0.2704749
-C 0.5943181 0.1354116 -1.2924839
-H 0.5157013 0.2253561 -2.4062912
-C 0.7448375 -1.0286064 -0.4982757
-H 0.7194901 -2.0049013 -0.9050949
-C 1.4844546 1.2435557 -0.6993998
-H 1.6147809 2.3143064 -1.0747321
-C 2.1249104 0.7328267 0.3845507
-H 2.7834737 1.3818902 1.0293210
-C -0.8102994 0.0647580 1.3820339
-C -0.8703960 -1.1407202 0.6190750
-C -1.8666498 0.7099945 -0.5721993
-H -0.4334671 0.1090732 2.4014385
-H -0.7118861 -2.1432753 0.8725069
-H -2.5712170 1.4037475 -1.1371640
-C -1.5068785 1.1026493 0.6988378
-H -1.3876309 2.1327694 0.9868535
-C -1.8279372 -0.7688266 -0.5689902
-H -1.7713563 -1.2345743 -1.4719720
-H -2.7800768 -1.0842169 0.0142886
-22
--388.110803742     xinge                    runpoint      13     runisomer      110     352.34
-C 1.8956822 -0.8141868 0.5356468
-H 1.7610578 -0.9217196 1.6503521
-H 2.8147718 -1.3842871 0.2784219
-C 0.5909140 0.1455172 -1.3047378
-H 0.4838792 0.2197026 -2.3465139
-C 0.7510474 -1.0424217 -0.4939905
-H 0.7310909 -1.9512580 -0.8620169
-C 1.4890797 1.2419408 -0.6940795
-H 1.5870490 2.2130200 -1.0232470
-C 2.1215157 0.7390679 0.3737191
-H 2.8074256 1.3881623 0.9908677
-C -0.8157337 0.0687157 1.3814197
-C -0.8692383 -1.1420514 0.6108842
-C -1.8672413 0.7203934 -0.5692029
-H -0.4458115 0.0755808 2.3707356
-H -0.7418837 -2.1863997 0.9237640
-H -2.6302113 1.4199729 -1.1900029
-C -1.4999764 1.0944261 0.7046959
-H -1.4239239 2.1728420 0.9967274
-C -1.8274099 -0.7662728 -0.5658335
-H -1.7396504 -1.2597927 -1.5732888
-H -2.8299417 -1.0906862 0.0403848
-22
--388.097735230     xinge                    runpoint      14     runisomer      110     320.685
-C 1.8984554 -0.8133012 0.5434877
-H 1.7855939 -0.9225502 1.6483163
-H 2.8547572 -1.3741974 0.2852607
-C 0.5897908 0.1567027 -1.3152716
-H 0.4436316 0.2100397 -2.2995786
-C 0.7577513 -1.0518909 -0.4877431
-H 0.7382845 -1.9414167 -0.8402724
-C 1.4921783 1.2370036 -0.6887341
-H 1.5584564 2.1322009 -0.9801871
-C 2.1191044 0.7450402 0.3634555
-H 2.8249033 1.3840014 0.9487504
-C -0.8224296 0.0716664 1.3804667
-C -0.8676425 -1.1421469 0.6009017
-C -1.8690658 0.7315997 -0.5670499
-H -0.4534343 0.0458842 2.3492605
-H -0.7746842 -2.2239312 0.9774085
-H -2.6682559 1.4173723 -1.2326558
-C -1.4915844 1.0876609 0.7111023
-H -1.4641859 2.2029606 1.0075135
-C -1.8291030 -0.7652082 -0.5614815
-H -1.7091044 -1.2839449 -1.6629475
-H -2.8670228 -1.0941073 0.0480157
-22
--388.052171349     xinge                    runpoint      15     runisomer      110     214.319
-C 1.9022296 -0.8105702 0.5512802
-H 1.8042767 -0.9301528 1.6390377
-H 2.8851630 -1.3589162 0.2920149
-C 0.5912810 0.1682401 -1.3214618
-H 0.3917568 0.1986395 -2.2903649
-C 0.7647060 -1.0554762 -0.4791726
-H 0.7407973 -1.9896874 -0.8456478
-C 1.4929581 1.2251870 -0.6829095
-H 1.5328998 2.1208140 -0.9617318
-C 2.1179914 0.7501110 0.3543476
-H 2.8369252 1.3713573 0.9054103
-C -0.8303117 0.0732223 1.3787312
-C -0.8654534 -1.1420159 0.5896019
-C -1.8722693 0.7432779 -0.5661767
-H -0.4538119 0.0209641 2.3448581
-H -0.8105767 -2.2431900 1.0272523
-H -2.6812926 1.3948476 -1.2598211
-C -1.4822334 1.0835611 0.7179713
-H -1.5066240 2.2145963 1.0178892
-C -1.8330970 -0.7661493 -0.5573330
-H -1.6830535 -1.2990946 -1.7235216
-H -2.8869003 -1.0938085 0.0351209
-22
--388.044336609     xinge                    runpoint      16     runisomer      110     192.871
-C 1.9074275 -0.8060717 0.5584483
-H 1.8160066 -0.9443290 1.6272752
-H 2.9024417 -1.3374305 0.2989640
-C 0.5954294 0.1795835 -1.3226874
-H 0.3273152 0.1864295 -2.3218591
-C 0.7715632 -1.0552761 -0.4692314
-H 0.7398472 -2.0693831 -0.8676486
-C 1.4910217 1.2068530 -0.6775287
-H 1.5097766 2.1828091 -0.9684903
-C 2.1184136 0.7535338 0.3470006
-H 2.8462981 1.3538964 0.8644383
-C -0.8390453 0.0730372 1.3764467
-C -0.8626204 -1.1421692 0.5773996
-C -1.8767236 0.7549066 -0.5666897
-H -0.4474426 0.0014231 2.3573043
-H -0.8485688 -2.2378713 1.0685329
-H -2.6685635 1.3542808 -1.2691189
-C -1.4725429 1.0828542 0.7250141
-H -1.5488873 2.2043902 1.0277250
-C -1.8393211 -0.7690864 -0.5540550
-H -1.6635665 -1.3024885 -1.7483887
-H -2.8879448 -1.0898136 0.0017348
-22
--388.071562252     xinge                    runpoint      17     runisomer      110     255.687
-C 1.9142097 -0.7998609 0.5644520
-H 1.8200085 -0.9646878 1.6182950
-H 2.9058498 -1.3102949 0.3057007
-C 0.6015950 0.1902262 -1.3207133
-H 0.2562186 0.1740372 -2.3708188
-C 0.7779386 -1.0541053 -0.4590632
-H 0.7373865 -2.1466156 -0.8929039
-C 1.4861493 1.1867256 -0.6747476
-H 1.4874819 2.2711425 -0.9855641
-C 2.1205047 0.7545766 0.3419953
-H 2.8571593 1.3362895 0.8298689
-C -0.8480778 0.0708088 1.3744225
-C -0.8591656 -1.1427291 0.5646379
-C -1.8820492 0.7658296 -0.5683513
-H -0.4377334 -0.0120300 2.3789690
-H -0.8869956 -2.2067534 1.0981241
-H -2.6325197 1.3001548 -1.2611724
-C -1.4631347 1.0857903 0.7317916
-H -1.5886490 2.1736511 1.0379118
-C -1.8475093 -0.7737612 -0.5520551
-H -1.6519111 -1.2935935 -1.7358947
-H -2.8712002 -1.0828453 -0.0502851
-22
--388.085468613     xinge                    runpoint      18     runisomer      110     293.334
-C 1.9224451 -0.7919912 0.5689662
-H 1.8160543 -0.9904878 1.6157272
-H 2.8975256 -1.2795010 0.3112090
-C 0.6087544 0.1995816 -1.3176599
-H 0.1877720 0.1628962 -2.4116967
-C 0.7834912 -1.0536473 -0.4493619
-H 0.7351973 -2.2012248 -0.9131837
-C 1.4782200 1.1686643 -0.6760451
-H 1.4662694 2.3477204 -1.0017142
-C 2.1242348 0.7527695 0.3396950
-H 2.8735377 1.3228335 0.8049949
-C -0.8568499 0.0663657 1.3735319
-C -0.8551562 -1.1435057 0.5515680
-C -1.8874719 0.7751800 -0.5704522
-H -0.4289947 -0.0187527 2.4001429
-H -0.9239516 -2.1528967 1.1146847
-H -2.5805690 1.2405355 -1.2414372
-C -1.4545302 1.0920677 0.7377810
-H -1.6241901 2.1284910 1.0504182
-C -1.8570611 -0.7797441 -0.5516950
-H -1.6487055 -1.2730297 -1.6873090
-H -2.8416646 -1.0747045 -0.1167377
-22
--388.083103237     xinge                    runpoint      19     runisomer      110     288.116
-C 1.9316804 -0.7825364 0.5720463
-H 1.8047148 -1.0203375 1.6196339
-H 2.8825729 -1.2484379 0.3139204
-C 0.6159261 0.2070333 -1.3149163
-H 0.1297863 0.1546863 -2.4291553
-C 0.7879431 -1.0546293 -0.4404668
-H 0.7346259 -2.2243854 -0.9245161
-C 1.4674567 1.1546176 -0.6817734
-H 1.4469051 2.3948262 -1.0121829
-C 2.1294496 0.7480993 0.3401474
-H 2.8971620 1.3157332 0.7910079
-C -0.8649640 0.0597688 1.3743232
-C -0.8506829 -1.1439866 0.5383001
-C -1.8916021 0.7817774 -0.5715813
-H -0.4246830 -0.0185938 2.4133344
-H -0.9576916 -2.0838570 1.1192604
-H -2.5279568 1.1884337 -1.2235330
-C -1.4470465 1.1007444 0.7424267
-H -1.6551216 2.0801854 1.0685034
-C -1.8668495 -0.7863691 -0.5532904
-H -1.6535999 -1.2427788 -1.6076889
-H -2.8107264 -1.0689461 -0.1902333
-22
--388.070761611     xinge                    runpoint      20     runisomer      110     256.874
-C 1.9411648 -0.7716220 0.5741251
-H 1.7875326 -1.0520320 1.6264674
-H 2.8685619 -1.2216176 0.3118883
-C 0.6223107 0.2119804 -1.3132165
-H 0.0872398 0.1507484 -2.4167624
-C 0.7910919 -1.0572532 -0.4325326
-H 0.7366377 -2.2134655 -0.9252714
-C 1.4544881 1.1454349 -0.6914207
-H 1.4299475 2.4058437 -1.0155869
-C 2.1359500 0.7410419 0.3430960
-H 2.9261108 1.3142425 0.7864987
-C -0.8722393 0.0513514 1.3768965
-C -0.8458318 -1.1433043 0.5247198
-C -1.8926053 0.7843126 -0.5697341
-H -0.4266948 -0.0120826 2.4147530
-H -0.9872057 -2.0122136 1.1162554
-H -2.4959519 1.1596859 -1.2286976
-C -1.4407409 1.1103643 0.7452180
-H -1.6828568 2.0434109 1.0964653
-C -1.8752437 -0.7925882 -0.5567222
-H -1.6641185 -1.2077188 -1.5099542
-H -2.7969453 -1.0710216 -0.2606998
-22
--388.058824627     xinge                    runpoint      21     runisomer      110     227.959
-C 1.9500405 -0.7594908 0.5757981
-H 1.7669072 -1.0828071 1.6310215
-H 2.8633255 -1.2036082 0.3033559
-C 0.6273096 0.2138834 -1.3128676
-H 0.0624816 0.1519017 -2.3738427
-C 0.7928149 -1.0613900 -0.4256050
-H 0.7418617 -2.1697283 -0.9153102
-C 1.4402369 1.1414162 -0.7039397
-H 1.4156893 2.3792444 -1.0120470
-C 2.1434968 0.7324264 0.3480428
-H 2.9557016 1.3154488 0.7883600
-C -0.8786857 0.0416750 1.3809545
-C -0.8406216 -1.1403690 0.5104823
-C -1.8896536 0.7822590 -0.5638155
-H -0.4352540 -0.0003971 2.4043859
-H -1.0128125 -1.9541921 1.1134964
-H -2.4949761 1.1619848 -1.2689408
-C -1.4354958 1.1195903 0.7458886
-H -1.7094984 2.0293752 1.1376039
-C -1.8810429 -0.7969011 -0.5604193
-H -1.6734436 -1.1788221 -1.4225307
-H -2.8174017 -1.0857269 -0.3198228
-22
--388.061977648     xinge                    runpoint      22     runisomer      110     235.853
-C 1.9577025 -0.7466100 0.5775313
-H 1.7456815 -1.1099059 1.6287520
-H 2.8709662 -1.1970925 0.2878064
-C 0.6305936 0.2123213 -1.3137693
-H 0.0550893 0.1583850 -2.3044789
-C 0.7930788 -1.0665259 -0.4195953
-H 0.7505435 -2.0989243 -0.8962780
-C 1.4257340 1.1424679 -0.7180363
-H 1.4042154 2.3170804 -1.0026693
-C 2.1517687 0.7232155 0.3543199
-H 2.9807254 1.3159088 0.7932775
-C -0.8844669 0.0314389 1.3858748
-C -0.8350082 -1.1344099 0.4953129
-C -1.8839993 0.7764557 -0.5550840
-H -0.4488989 0.0148136 2.3858519
-H -1.0356823 -1.9233078 1.1185224
-H -2.5119718 1.1874992 -1.3303858
-C -1.4312756 1.1279737 0.7447156
-H -1.7350271 2.0376386 1.1906655
-C -1.8849945 -0.7976904 -0.5609063
-H -1.6697747 -1.1738231 -1.3897057
-H -2.8710628 -1.1124051 -0.3661446
-22
--388.082970117     xinge                    runpoint      23     runisomer      110     289.106
-C 1.9640616 -0.7337313 0.5794657
-H 1.7266265 -1.1311084 1.6171626
-H 2.8891611 -1.2014388 0.2667717
-C 0.6322868 0.2070839 -1.3152202
-H 0.0604665 0.1697311 -2.2191194
-C 0.7919454 -1.0714687 -0.4141402
-H 0.7623963 -2.0147176 -0.8732549
-C 1.4119290 1.1478905 -0.7323664
-H 1.3954201 2.2272649 -0.9899882
-C 2.1603487 0.7143441 0.3611800
-H 2.9972786 1.3129649 0.7987982
-C -0.8898635 0.0213757 1.3907963
-C -0.8290182 -1.1256429 0.4795631
-C -1.8774873 0.7682285 -0.5457068
-H -0.4645961 0.0317422 2.3660450
-H -1.0556983 -1.9220330 1.1319159
-H -2.5276594 1.2231635 -1.3896982
-C -1.4282340 1.1359132 0.7425240
-H -1.7563865 2.0574270 1.2490294
-C -1.8889427 -0.7946463 -0.5564414
-H -1.6468177 -1.2004025 -1.4312971
-H -2.9393135 -1.1450764 -0.4026662
-22
--388.104519526     xinge                    runpoint      24     runisomer      110     335.748
-C 1.9694317 -0.7217803 0.5814072
-H 1.7119983 -1.1450836 1.5962715
-H 2.9108735 -1.2133006 0.2434077
-C 0.6332426 0.1982484 -1.3156154
-H 0.0670390 0.1847521 -2.1377755
-C 0.7895452 -1.0739654 -0.4083663
-H 0.7766099 -1.9433175 -0.8574491
-C 1.3995693 1.1557505 -0.7455598
-H 1.3889645 2.1304776 -0.9794825
-C 2.1687591 0.7066203 0.3678789
-H 3.0036015 1.3053742 0.8037411
-C -0.8952148 0.0121627 1.3947838
-C -0.8228228 -1.1152208 0.4642542
-C -1.8713792 0.7586856 -0.5372714
-H -0.4784363 0.0487864 2.3535368
-H -1.0704022 -1.9418433 1.1462445
-H -2.5301399 1.2591643 -1.4308288
-C -1.4265562 1.1439392 0.7403254
-H -1.7697365 2.0764037 1.3040933
-C -1.8936669 -0.7895658 -0.5499097
-H -1.6136157 -1.2424970 -1.5131939
-H -3.0020554 -1.1770953 -0.4318820
-22
--388.079473227     xinge                    runpoint      25     runisomer      110     274.816
-C 1.9742205 -0.7116316 0.5829331
-H 1.7032376 -1.1516217 1.5686131
-H 2.9284256 -1.2285164 0.2211626
-C 0.6350340 0.1861303 -1.3126501
-H 0.0561616 0.2022850 -2.0879057
-C 0.7859831 -1.0712489 -0.4010389
-H 0.7926255 -1.9173986 -0.8643456
-C 1.3891669 1.1621647 -0.7560922
-H 1.3843460 2.0686240 -0.9815635
-C 2.1765007 0.7006862 0.3737346
-H 3.0002368 1.2935085 0.8082113
-C -0.9007819 0.0043635 1.3971535
-C -0.8166207 -1.1045337 0.4504897
-C -1.8663546 0.7486706 -0.5306510
-H -0.4873093 0.0646974 2.3548438
-H -1.0766106 -1.9710465 1.1521110
-H -2.5144919 1.2894804 -1.4460532
-C -1.4263186 1.1522641 0.7389722
-H -1.7724904 2.0861520 1.3485847
-C -1.8992307 -0.7843052 -0.5446548
-H -1.5818559 -1.2820736 -1.5967901
-H -3.0457541 -1.2036621 -0.4547957
-22
--388.036112513     xinge                    runpoint      26     runisomer      110     174.782
-C 1.9787455 -0.7039188 0.5835194
-H 1.7007895 -1.1517604 1.5390434
-H 2.9361742 -1.2435630 0.2027159
-C 0.6387175 0.1711236 -1.3051364
-H 0.0157277 0.2222212 -2.0841004
-C 0.7812579 -1.0627295 -0.3918912
-H 0.8107856 -1.9450894 -0.8979220
-C 1.3810455 1.1630812 -0.7625916
-H 1.3813095 2.0851346 -1.0073270
-C 2.1830789 0.6969712 0.3781731
-H 2.9898750 1.2793442 0.8134030
-C -0.9066069 -0.0015676 1.3978077
-C -0.8105421 -1.0947197 0.4390318
-C -1.8627453 0.7388722 -0.5262315
-H -0.4907065 0.0783137 2.3703855
-H -1.0720444 -2.0002602 1.1428633
-H -2.4798013 1.3106161 -1.4329392
-C -1.4274713 1.1607307 0.7390136
-H -1.7637716 2.0828771 1.3777622
-C -1.9055852 -0.7798706 -0.5424299
-H -1.5581926 -1.3098084 -1.6619811
-H -3.0633020 -1.2219380 -0.4715956
-22
--388.041675244     xinge                    runpoint      27     runisomer      110     182.058
-C 1.9832002 -0.6989594 0.5826270
-H 1.7040884 -1.1476654 1.5141142
-H 2.9311866 -1.2561114 0.1895859
-C 0.6434070 0.1537265 -1.2945602
-H -0.0438332 0.2437230 -2.1107714
-C 0.7754119 -1.0508711 -0.3822255
-H 0.8306265 -2.0000037 -0.9431752
-C 1.3754408 1.1594869 -0.7650438
-H 1.3797824 2.1651648 -1.0535402
-C 2.1880203 0.6956519 0.3807595
-H 2.9767878 1.2661397 0.8212491
-C -0.9125049 -0.0052656 1.3972525
-C -0.8046632 -1.0865603 0.4302493
-C -1.8606369 0.7298729 -0.5240179
-H -0.4908427 0.0882665 2.3942174
-H -1.0556734 -2.0234783 1.1154127
-H -2.4277139 1.3210108 -1.3927558
-C -1.4298600 1.1688779 0.7406670
-H -1.7442150 2.0667249 1.3895660
-C -1.9125908 -0.7767234 -0.5439000
-H -1.5454445 -1.3220879 -1.7007855
-H -3.0522237 -1.2305699 -0.4821229
-22
--388.064238945     xinge                    runpoint      28     runisomer      110     236.092
-C 1.9876386 -0.6967991 0.5798077
-H 1.7119152 -1.1419188 1.5004768
-H 2.9131039 -1.2650912 0.1821198
-C 0.6473760 0.1346787 -1.2833593
-H -0.1021762 0.2637858 -2.1423955
-C 0.7686027 -1.0384295 -0.3734459
-H 0.8502643 -2.0535014 -0.9831398
-C 1.3725468 1.1553850 -0.7644332
-H 1.3792490 2.2590208 -1.1064877
-C 2.1909271 0.6967127 0.3811964
-H 2.9655399 1.2575243 0.8337954
-C -0.9182009 -0.0064689 1.3962463
-C -0.7990473 -1.0805128 0.4241957
-C -1.8598504 0.7220875 -0.5235940
-H -0.4910097 0.0931590 2.4178291
-H -1.0275457 -2.0376274 1.0696245
-H -2.3625269 1.3216378 -1.3309503
-C -1.4332455 1.1759607 0.7438085
-H -1.7158056 2.0415657 1.3848474
-C -1.9199172 -0.7750544 -0.5492152
-H -1.5446141 -1.3178243 -1.7105820
-H -3.0138678 -1.2295230 -0.4860253
-22
--388.067724368     xinge                    runpoint      29     runisomer      110     248.053
-C 1.9919191 -0.6973075 0.5748855
-H 1.7231711 -1.1362132 1.5023050
-H 2.8840255 -1.2707462 0.1795026
-C 0.6494622 0.1149146 -1.2732755
-H -0.1446936 0.2789627 -2.1620426
-C 0.7610235 -1.0271703 -0.3662712
-H 0.8675804 -2.0894165 -1.0079607
-C 1.3724114 1.1532915 -0.7616051
-H 1.3791535 2.3338153 -1.1555887
-C 2.1916038 0.7000821 0.3793424
-H 2.9590148 1.2559857 0.8521943
-C -0.9234628 -0.0050737 1.3954536
-C -0.7937568 -1.0767185 0.4206756
-C -1.8598301 0.7155434 -0.5239497
-H -0.4939492 0.0920134 2.4340268
-H -0.9886795 -2.0423765 1.0078776
-H -2.2923340 1.3181805 -1.2594940
-C -1.4372986 1.1809283 0.7479632
-H -1.6818303 2.0154259 1.3679305
-C -1.9268969 -0.7748508 -0.5582872
-H -1.5558055 -1.2970398 -1.6912315
-H -2.9542753 -1.2205598 -0.4827013
-22
--388.060996279     xinge                    runpoint      30     runisomer      110     231.694
-C 1.9956276 -0.7002366 0.5681367
-H 1.7375691 -1.1303014 1.5191296
-H 2.8486066 -1.2748378 0.1796959
-C 0.6492294 0.0954752 -1.2652569
-H -0.1642598 0.2866190 -2.1619459
-C 0.7528675 -1.0181014 -0.3608725
-H 0.8808029 -2.1009895 -1.0134147
-C 1.3748920 1.1540470 -0.7571367
-H 1.3792144 2.3752688 -1.1950394
-C 2.1901718 0.7057276 0.3752779
-H 2.9568813 1.2616502 0.8757439
-C -0.9281543 -0.0011790 1.3952933
-C -0.7888375 -1.0749364 0.4192682
-C -1.8596049 0.7095801 -0.5233416
-H -0.5011361 0.0845558 2.4387196
-H -0.9410953 -2.0406539 0.9350506
-H -2.2296032 1.3239856 -1.1989603
-C -1.4416293 1.1824667 0.7523481
-H -1.6464128 2.0002877 1.3465733
-C -1.9323412 -0.7757815 -0.5708794
-H -1.5783235 -1.2607033 -1.6447883
-H -2.8865825 -1.2084385 -0.4709575
-22
--388.053970661     xinge                    runpoint      31     runisomer      110     215.54
-C 1.9980990 -0.7051838 0.5602798
-H 1.7555902 -1.1222631 1.5459872
-H 2.8138990 -1.2807637 0.1795027
-C 0.6467268 0.0774321 -1.2597261
-H -0.1587526 0.2850700 -2.1400453
-C 0.7443380 -1.0118191 -0.3571137
-H 0.8885043 -2.0865758 -0.9983862
-C 1.3796859 1.1576415 -0.7515044
-H 1.3793991 2.3784918 -1.2217161
-C 2.1870434 0.7136342 0.3693033
-H 2.9558665 1.2723979 0.9018237
-C -0.9322302 0.0048903 1.3959094
-C -0.7842948 -1.0744850 0.4193632
-C -1.8582266 0.7031319 -0.5199350
-H -0.5126648 0.0712585 2.4312794
-H -0.8877331 -2.0393633 0.8583458
-H -2.1861956 1.3562870 -1.1714584
-C -1.4459121 1.1793778 0.7561820
-H -1.6129480 2.0082158 1.3289136
-C -1.9345107 -0.7770283 -0.5865273
-H -1.6100042 -1.2116292 -1.5774709
-H -2.8322679 -1.2018045 -0.4482928
-22
--388.060765848     xinge                    runpoint      32     runisomer      110     233.695
-C 1.9985904 -0.7115582 0.5522392
-H 1.7778147 -1.1098292 1.5757387
-H 2.7878907 -1.2928021 0.1752542
-C 0.6423345 0.0617927 -1.2567065
-H -0.1297850 0.2735619 -2.0984390
-C 0.7356616 -1.0086236 -0.3546841
-H 0.8895425 -2.0478326 -0.9637397
-C 1.3863725 1.1636931 -0.7451765
-H 1.3798580 2.3430981 -1.2338691
-C 2.1827683 0.7236872 0.3618595
-H 2.9516029 1.2851776 0.9268650
-C -0.9357189 0.0125782 1.3972010
-C -0.7801085 -1.0743561 0.4202898
-C -1.8556880 0.6962793 -0.5135446
-H -0.5272911 0.0532146 2.4144909
-H -0.8318731 -2.0482998 0.7858602
-H -2.1628210 1.4175885 -1.1805326
-C -1.4500505 1.1713402 0.7592308
-H -1.5821783 2.0429049 1.3172997
-C -1.9320128 -0.7773810 -0.6040726
-H -1.6454488 -1.1568990 -1.5051875
-H -2.8125327 -1.2097267 -0.4109802
-22
--388.082566379     xinge                    runpoint      33     runisomer      110     285.569
-C 1.9966224 -0.7187143 0.5448113
-H 1.8043318 -1.0915492 1.6016054
-H 2.7761018 -1.3137851 0.1644337
-C 0.6367886 0.0493559 -1.2557250
-H -0.0834930 0.2526763 -2.0442553
-C 0.7270825 -1.0084253 -0.3531292
-H 0.8832331 -1.9902366 -0.9126014
-C 1.3944552 1.1716002 -0.7386238
-H 1.3808681 2.2723048 -1.2309644
-C 2.1778822 0.7355873 0.3534374
-H 2.9404973 1.2973602 0.9475785
-C -0.9386998 0.0211451 1.3988558
-C -0.7762899 -1.0737307 0.4215510
-C -1.8527910 0.6907436 -0.5057926
-H -0.5425714 0.0318926 2.3942944
-H -0.7762499 -2.0746126 0.7235062
-H -2.1505968 1.4896436 -1.2092831
-C -1.4541507 1.1593211 0.7619629
-H -1.5526420 2.0953242 1.3062302
-C -1.9256441 -0.7757278 -0.6205910
-H -1.6737456 -1.1112540 -1.4620308
-H -2.8288127 -1.2325441 -0.3581179
-22
--388.095649384     xinge                    runpoint      34     runisomer      110     319.911
-C 1.9922736 -0.7261905 0.5384190
-H 1.8345461 -1.0672265 1.6186531
-H 2.7783175 -1.3425128 0.1472980
-C 0.6313887 0.0405367 -1.2555281
-H -0.0331305 0.2253388 -1.9926524
-C 0.7187954 -1.0104455 -0.3517562
-H 0.8699291 -1.9260111 -0.8519626
-C 1.4033886 1.1803863 -0.7322044
-H 1.3827452 2.1753147 -1.2149212
-C 2.1728184 0.7488312 0.3445048
-H 2.9207381 1.3074805 0.9618046
-C -0.9412649 0.0297596 1.4004485
-C -0.7728779 -1.0726053 0.4229472
-C -1.8502342 0.6882736 -0.4984184
-H -0.5553738 0.0087884 2.3786144
-H -0.7231322 -2.1160248 0.6731328
-H -2.1416850 1.5521877 -1.2398810
-C -1.4583454 1.1450480 0.7650388
-H -1.5230225 2.1501021 1.2879495
-C -1.9180723 -0.7715091 -0.6318694
-H -1.6830104 -1.0922849 -1.4903376
-H -2.8620151 -1.2609060 -0.2956838
-22
--388.097924398     xinge                    runpoint      35     runisomer      110     323.174
-C 1.9861419 -0.7337671 0.5330843
-H 1.8672611 -1.0378530 1.6243850
-H 2.7890277 -1.3738361 0.1267005
-C 0.6280726 0.0352874 -1.2539937
-H 0.0001338 0.1971823 -1.9680353
-C 0.7108277 -1.0128403 -0.3494646
-H 0.8520076 -1.8783368 -0.7947402
-C 1.4126241 1.1882045 -0.7258677
-H 1.3855581 2.0734530 -1.1936110
-C 2.1678807 0.7627511 0.3354861
-H 2.8925871 1.3154578 0.9689209
-C -0.9434316 0.0375910 1.4016806
-C -0.7698642 -1.0717299 0.4244376
-C -1.8483623 0.6897962 -0.4925697
-H -0.5630579 -0.0148517 2.3744501
-H -0.6752742 -2.1618224 0.6342932
-H -2.1321768 1.5929284 -1.2616332
-C -1.4626952 1.1302910 0.7688636
-H -1.4932228 2.1936614 1.2576214
-C -1.9108033 -0.7657508 -0.6373421
-H -1.6766247 -1.0989119 -1.5859901
-H -2.8921793 -1.2849784 -0.2328456
-22
--388.079813243     xinge                    runpoint      36     runisomer      110     277.363
-C 1.9790315 -0.7412994 0.5285622
-H 1.9008566 -1.0053730 1.6189429
-H 2.8009564 -1.4013675 0.1063234
-C 0.6283671 0.0334166 -1.2493440
-H -0.0003125 0.1726972 -1.9905444
-C 0.7030517 -1.0130839 -0.3449578
-H 0.8334273 -1.8770317 -0.7567915
-C 1.4216623 1.1918604 -0.7187548
-H 1.3885472 2.0058482 -1.1854714
-C 2.1632587 0.7765694 0.3267563
-H 2.8582971 1.3225500 0.9699899
-C -0.9450456 0.0438447 1.4026791
-C -0.7671773 -1.0719883 0.4259640
-C -1.8472919 0.6955237 -0.4889327
-H -0.5649087 -0.0379354 2.3841072
-H -0.6359540 -2.2001241 0.6066236
-H -2.1206659 1.6064287 -1.2693989
-C -1.4672147 1.1165341 0.7735038
-H -1.4640426 2.2173080 1.2142298
-C -1.9038401 -0.7603579 -0.6401280
-H -1.6681425 -1.1151944 -1.7025241
-H -2.9073738 -1.2988086 -0.1773317
-22
--388.054994553     xinge                    runpoint      37     runisomer      110     220.85
-C 1.9716964 -0.7485750 0.5244738
-H 1.9334925 -0.9723827 1.6051572
-H 2.8080223 -1.4199025 0.0891527
-C 0.6316769 0.0350551 -1.2422507
-H -0.0262994 0.1503107 -2.0520985
-C 0.6955286 -1.0103729 -0.3378686
-H 0.8154531 -1.9311386 -0.7430786
-C 1.4300325 1.1885894 -0.7099748
-H 1.3903060 2.0085226 -1.2104641
-C 2.1590918 0.7894403 0.3187051
-H 2.8217281 1.3311372 0.9676493
-C -0.9457822 0.0477791 1.4040467
-C -0.7647468 -1.0739622 0.4274205
-C -1.8470108 0.7051651 -0.4878783
-H -0.5625436 -0.0591735 2.4038912
-H -0.6082285 -2.2226352 0.5904238
-H -2.1070468 1.5917132 -1.2615054
-C -1.4719016 1.1048819 0.7787565
-H -1.4366373 2.2172350 1.1596566
-C -1.8970849 -0.7564670 -0.6425787
-H -1.6658556 -1.1300254 -1.8046086
-H -2.9023088 -1.2997423 -0.1344360
-22
--388.062036577     xinge                    runpoint      38     runisomer      110     233.038
-C 1.9647233 -0.7552975 0.5203747
-H 1.9633456 -0.9417462 1.5881971
-H 2.8064686 -1.4263122 0.0769371
-C 0.6361561 0.0403090 -1.2350121
-H -0.0552608 0.1266672 -2.1260521
-C 0.6886051 -1.0067963 -0.3291402
-H 0.7955095 -2.0152451 -0.7434325
-C 1.4370545 1.1800654 -0.7011070
-H 1.3911788 2.0671984 -1.2610882
-C 2.1555941 0.8004941 0.3118491
-H 2.7874333 1.3441385 0.9655059
-C -0.9452820 0.0487609 1.4065823
-C -0.7625437 -1.0778585 0.4287148
-C -1.8473925 0.7179970 -0.4894420
-H -0.5587943 -0.0770331 2.4267118
-H -0.5943994 -2.2253718 0.5863181
-H -2.0921620 1.5517001 -1.2393853
-C -1.4767444 1.0959780 0.7842309
-H -1.4121050 2.1943058 1.0978448
-C -1.8905787 -0.7544168 -0.6456215
-H -1.6724830 -1.1387919 -1.8755568
-H -2.8758468 -1.2872060 -0.1074406
-22
--388.071089593     xinge                    runpoint      39     runisomer      110     254.341
-C 1.9584968 -0.7611386 0.5158440
-H 1.9888806 -0.9160656 1.5742985
-H 2.7949982 -1.4196133 0.0701211
-C 0.6403782 0.0488969 -1.2294856
-H -0.0703358 0.1009902 -2.1906727
-C 0.6825044 -1.0048088 -0.3198580
-H 0.7719418 -2.0984620 -0.7468172
-C 1.4419121 1.1702546 -0.6952178
-H 1.3929579 2.1414172 -1.3128971
-C 2.1531094 0.8089819 0.3068396
-H 2.7591706 1.3638996 0.9668345
-C -0.9433142 0.0463789 1.4108982
-C -0.7605733 -1.0835432 0.4297860
-C -1.8481494 0.7327665 -0.4931504
-H -0.5562289 -0.0901050 2.4457869
-H -0.5957110 -2.2082822 0.5948785
-H -2.0781955 1.4948074 -1.2091673
-C -1.4817161 1.0898563 0.7894104
-H -1.3911267 2.1547056 1.0343636
-C -1.8843491 -0.7541035 -0.6494852
-H -1.6881902 -1.1400656 -1.9086958
-H -2.8298137 -1.2621239 -0.0979681
-22
--388.061435748     xinge                    runpoint      40     runisomer      110     231.849
-C 1.9531743 -0.7657642 0.5106771
-H 2.0090031 -0.8971946 1.5684155
-H 2.7748226 -1.4009665 0.0678226
-C 0.6435781 0.0602116 -1.2266251
-H -0.0635045 0.0744672 -2.2341347
-C 0.6772225 -1.0057169 -0.3107431
-H 0.7452823 -2.1618069 -0.7474743
-C 1.4440104 1.1619026 -0.6944871
-H 1.3967071 2.2043779 -1.3495953
-C 2.1520457 0.8144736 0.3043358
-H 2.7384522 1.3908950 0.9729938
-C -0.9398623 0.0405327 1.4172071
-C -0.7588678 -1.0905246 0.4305980
-C -1.8487479 0.7474792 -0.4977439
-H -0.5563272 -0.0975157 2.4568531
-H -0.6121164 -2.1754325 0.6164607
-H -2.0696316 1.4378499 -1.1848074
-C -1.4867860 1.0857925 0.7937268
-H -1.3735019 2.1110560 0.9759296
-C -1.8782623 -0.7551603 -0.6542117
-H -1.7120323 -1.1337254 -1.9018900
-H -2.7692706 -1.2270753 -0.1056609
-22
--388.045683481     xinge                    runpoint      41     runisomer      110     193.27
-C 1.9486692 -0.7688079 0.5050970
-H 2.0229751 -0.8860686 1.5719013
-H 2.7499062 -1.3738022 0.0677281
-C 0.6453769 0.0734597 -1.2267380
-H -0.0324069 0.0489667 -2.2514505
-C 0.6726371 -1.0098601 -0.3022677
-H 0.7170717 -2.1964145 -0.7432382
-C 1.4431702 1.1563710 -0.6998315
-H 1.4025769 2.2438755 -1.3645083
-C 2.1527164 0.8169495 0.3048051
-H 2.7241762 1.4231582 0.9827303
-C -0.9351354 0.0314555 1.4252764
-C -0.7574886 -1.0979020 0.4311097
-C -1.8484433 0.7595926 -0.5012590
-H -0.5592685 -0.0991258 2.4588709
-H -0.6421671 -2.1357556 0.6513700
-H -2.0731766 1.4042775 -1.1876278
-C -1.4919315 1.0824159 0.7966980
-H -1.3578211 2.0811397 0.9291220
-C -1.8718543 -0.7569788 -0.6599231
-H -1.7423565 -1.1203819 -1.8558271
-H -2.7040684 -1.1870806 -0.1269123
-22
--388.041878339     xinge                    runpoint      42     runisomer      110     185.513
-C 1.9446608 -0.7698374 0.4997908
-H 2.0302864 -0.8829241 1.5820591
-H 2.7269558 -1.3437025 0.0661352
-C 0.6456175 0.0877642 -1.2297084
-H 0.0217667 0.0264059 -2.2422728
-C 0.6685822 -1.0170635 -0.2947775
-H 0.6890654 -2.1990834 -0.7336311
-C 1.4396783 1.1542288 -0.7111602
-H 1.4102477 2.2551650 -1.3560816
-C 2.1551452 0.8167369 0.3083216
-H 2.7136543 1.4569319 0.9930206
-C -0.9295237 0.0196615 1.4344836
-C -0.7564970 -1.1044268 0.4312415
-C -1.8467360 0.7675336 -0.5024876
-H -0.5640064 -0.0955525 2.4540506
-H -0.6833836 -2.1024622 0.7002101
-H -2.0927693 1.4070015 -1.2300269
-C -1.4970894 1.0784653 0.7981363
-H -1.3422044 2.0795676 0.8982576
-C -1.8641769 -0.7586675 -0.6668526
-H -1.7766725 -1.1016597 -1.7752481
-H -2.6505635 -1.1503144 -0.1531220
-22
--388.061522532     xinge                    runpoint      43     runisomer      110     233.506
-C 1.9406971 -0.7684118 0.4956889
-H 2.0307090 -0.8876188 1.5938691
-H 2.7139638 -1.3171629 0.0587768
-C 0.6443721 0.1022589 -1.2350080
-H 0.0944410 0.0083406 -2.2111475
-C 0.6648962 -1.0268829 -0.2885130
-H 0.6630169 -2.1701451 -0.7191749
-C 1.4342212 1.1555849 -0.7276159
-H 1.4191827 2.2373668 -1.3254843
-C 2.1589804 0.8143576 0.3144771
-H 2.7040861 1.4879823 1.0006600
-C -0.9235355 0.0058621 1.4439225
-C -0.7558970 -1.1090081 0.4309194
-C -1.8439034 0.7719453 -0.5025403
-H -0.5684915 -0.0880395 2.4474245
-H -0.7333094 -2.0874862 0.7633368
-H -2.1236925 1.4340907 -1.2979142
-C -1.5020185 1.0738134 0.7982511
-H -1.3263730 2.1062260 0.8843657
-C -1.8540557 -0.7590867 -0.6748071
-H -1.8112182 -1.0816102 -1.6740332
-H -2.6286250 -1.1261924 -0.1718941
-22
--388.086888961     xinge                    runpoint      44     runisomer      110     295.368
-C 1.9364869 -0.7643110 0.4935799
-H 2.0244561 -0.8998067 1.6022915
-H 2.7163400 -1.2987036 0.0429326
-C 0.6420650 0.1162098 -1.2414882
-H 0.1765707 -0.0047562 -2.1703457
-C 0.6614522 -1.0386118 -0.2835759
-H 0.6406619 -2.1138057 -0.7016308
-C 1.4277301 1.1601384 -0.7477829
-H 1.4287193 2.1934094 -1.2763969
-C 2.1635482 0.8103778 0.3224609
-H 2.6935650 1.5127402 1.0034815
-C -0.9177186 -0.0091141 1.4525647
-C -0.7556414 -1.1115043 0.4302928
-C -1.8405873 0.7742743 -0.5035043
-H -0.5702322 -0.0781216 2.4454157
-H -0.7900727 -2.0923714 0.8382101
-H -2.1572343 1.4655567 -1.3664379
-C -1.5062772 1.0694285 0.7974934
-H -1.3124418 2.1470413 0.8863187
-C -1.8411879 -0.7571019 -0.6816126
-H -1.8412919 -1.0699411 -1.5845992
-H -2.6480995 -1.1186132 -0.1758191
-22
--388.093019052     xinge                    runpoint      45     runisomer      110     311.481
-C 1.9322035 -0.7577467 0.4937820
-H 2.0122366 -0.9189578 1.6038071
-H 2.7330355 -1.2883179 0.0196058
-C 0.6395415 0.1291667 -1.2471078
-H 0.2543488 -0.0147706 -2.1433172
-C 0.6581857 -1.0510452 -0.2798346
-H 0.6235688 -2.0409286 -0.6851267
-C 1.4211912 1.1669414 -0.7697831
-H 1.4381765 2.1333781 -1.2165005
-C 2.1680068 0.8053001 0.3312548
-H 2.6814427 1.5289617 1.0008850
-C -0.9125569 -0.0243997 1.4595506
-C -0.7557638 -1.1128152 0.4299117
-C -1.8372542 0.7755026 -0.5068612
-H -0.5673056 -0.0671837 2.4529399
-H -0.8512497 -2.1072023 0.9174544
-H -2.1867434 1.4882056 -1.4180084
-C -1.5093851 1.0664154 0.7963531
-H -1.3033453 2.1854211 0.9021244
-C -1.8267727 -0.7517902 -0.6826520
-H -1.8642066 -1.0830131 -1.5563973
-H -2.6985666 -1.1221638 -0.1695524
-22
--388.083591150     xinge                    runpoint      46     runisomer      110     289.624
-C 1.9284162 -0.7493101 0.4960972
-H 1.9951960 -0.9443539 1.5970322
-H 2.7571697 -1.2822166 -0.0067652
-C 0.6376012 0.1409872 -1.2495487
-H 0.3148315 -0.0259592 -2.1577265
-C 0.6551197 -1.0621100 -0.2767397
-H 0.6127141 -1.9732901 -0.6781732
-C 1.4154764 1.1738857 -0.7912684
-H 1.4472711 2.0811007 -1.1596578
-C 2.1715036 0.7995115 0.3398219
-H 2.6682890 1.5359984 0.9938608
-C -0.9083582 -0.0391651 1.4644797
-C -0.7564379 -1.1140978 0.4305476
-C -1.8341070 0.7761382 -0.5132605
-H -0.5594340 -0.0562362 2.4703208
-H -0.9131007 -2.1195906 0.9913259
-H -2.2084751 1.4958211 -1.4439195
-C -1.5109727 1.0654255 0.7952491
-H -1.3013496 2.2094499 0.9294751
-C -1.8124922 -0.7433823 -0.6759088
-H -1.8807210 -1.1268619 -1.6039681
-H -2.7603715 -1.1283455 -0.1626210
-22
--388.073053392     xinge                    runpoint      47     runisomer      110     260.973
-C 1.9257324 -0.7397138 0.5000077
-H 1.9747927 -0.9751344 1.5827943
-H 2.7803358 -1.2758253 -0.0307743
-C 0.6360335 0.1514218 -1.2484892
-H 0.3570328 -0.0402672 -2.2187568
-C 0.6523640 -1.0690688 -0.2733094
-H 0.6080991 -1.9410859 -0.6936214
-C 1.4112278 1.1777655 -0.8097299
-H 1.4568513 2.0740731 -1.1234340
-C 2.1732952 0.7932653 0.3472505
-H 2.6556278 1.5348030 0.9846947
-C -0.9052250 -0.0526413 1.4674821
-C -0.7578649 -1.1161884 0.4328951
-C -1.8311600 0.7764645 -0.5227327
-H -0.5481573 -0.0460934 2.4927929
-H -0.9714571 -2.1213220 1.0514068
-H -2.2206730 1.4862611 -1.4412371
-C -1.5108175 1.0666123 0.7944709
-H -1.3076549 2.2128351 0.9660103
-C -1.7999335 -0.7338587 -0.6645592
-H -1.8895150 -1.1850754 -1.6843755
-H -2.8172887 -1.1310670 -0.1617546
-22
--388.062938956     xinge                    runpoint      48     runisomer      110     239.3
-C 1.9245534 -0.7296026 0.5048880
-H 1.9526449 -1.0103909 1.5638354
-H 2.7959609 -1.2658444 -0.0480908
-C 0.6338068 0.1598157 -1.2461753
-H 0.3894003 -0.0542081 -2.3019325
-C 0.6499923 -1.0705606 -0.2689903
-H 0.6096881 -1.9589058 -0.7386010
-C 1.4089415 1.1771266 -0.8237859
-H 1.4679720 2.1303918 -1.1145144
-C 2.1728170 0.7866878 0.3528431
-H 2.6455027 1.5276302 0.9763936
-C -0.9031340 -0.0641214 1.4689921
-C -0.7601845 -1.1195439 0.4373928
-C -1.8282838 0.7766275 -0.5348405
-H -0.5359410 -0.0376250 2.5131570
-H -1.0226955 -2.1090518 1.0920895
-H -2.2230868 1.4601413 -1.4111371
-C -1.5088348 1.0697109 0.7941592
-H -1.3224818 2.1940504 1.0095035
-C -1.7902722 -0.7250752 -0.6518872
-H -1.8882782 -1.2401980 -1.7576948
-H -2.8591014 -1.1271803 -0.1700843
-22
--388.069465016     xinge                    runpoint      49     runisomer      110     251.918
-C 1.9250217 -0.7194923 0.5101392
-H 1.9303442 -1.0492053 1.5440358
-H 2.8003212 -1.2507277 -0.0561630
-C 0.6300401 0.1654903 -1.2450907
-H 0.4184878 -0.0633215 -2.3798239
-C 0.6479320 -1.0681477 -0.2646234
-H 0.6183345 -2.0075464 -0.8033929
-C 1.4091839 1.1745276 -0.8336628
-H 1.4793167 2.2215267 -1.1231603
-C 2.1697115 0.7798696 0.3561417
-H 2.6398710 1.5172336 0.9718334
-C -0.9020311 -0.0729714 1.4694605
-C -0.7634568 -1.1243445 0.4441907
-C -1.8251712 0.7765486 -0.5486688
-H -0.5250836 -0.0317267 2.5250263
-H -1.0640796 -2.0830505 1.1105093
-H -2.2174499 1.4214180 -1.3595441
-C -1.5050607 1.0740762 0.7943038
-H -1.3451890 2.1560286 1.0581607
-C -1.7841437 -0.7180517 -0.6396147
-H -1.8762306 -1.2828298 -1.8050055
-H -2.8802795 -1.1155163 -0.1883520
-22
--388.070288409     xinge                    runpoint      50     runisomer      110     253.513
-C 1.9270371 -0.7098018 0.5152939
-H 1.9092940 -1.0904482 1.5270697
-H 2.7924520 -1.2304898 -0.0542242
-C 0.6243008 0.1680987 -1.2467321
-H 0.4466287 -0.0652091 -2.4357233
-C 0.6461029 -1.0642123 -0.2616123
-H 0.6342537 -2.0585267 -0.8711903
-C 1.4124189 1.1731785 -0.8398899
-H 1.4886892 2.3100199 -1.1384867
-C 2.1638340 0.7730073 0.3569332
-H 2.6399123 1.5056656 0.9727726
-C -0.9018839 -0.0786655 1.4691787
-C -0.7676671 -1.1305239 0.4531494
-C -1.8211999 0.7757135 -0.5626514
-H -0.5170901 -0.0291082 2.5246889
-H -1.0938752 -2.0464504 1.1063393
-H -2.2091064 1.3796567 -1.2997262
-C -1.4996353 1.0786680 0.7947472
-H -1.3743900 2.1065441 1.1111614
-C -1.7817774 -0.7132709 -0.6285575
-H -1.8537900 -1.3088584 -1.8194570
-H -2.8786673 -1.0961492 -0.2157937
-22
--388.057092108     xinge                    runpoint      51     runisomer      110     221.726
-C 1.9302573 -0.7009100 0.5201198
-H 1.8906313 -1.1323709 1.5149855
-H 2.7740321 -1.2065486 -0.0432699
-C 0.6165426 0.1677073 -1.2517085
-H 0.4738121 -0.0593443 -2.4619561
-C 0.6444957 -1.0602725 -0.2609609
-H 0.6563708 -2.0937221 -0.9294243
-C 1.4187620 1.1747476 -0.8427898
-H 1.4949490 2.3738113 -1.1544036
-C 2.1552645 0.7665012 0.3552568
-H 2.6455128 1.4933085 0.9791474
-C -0.9026949 -0.0808363 1.4682149
-C -0.7727158 -1.1377138 0.4638202
-C -1.8152928 0.7730033 -0.5745058
-H -0.5124677 -0.0300960 2.5116870
-H -1.1116986 -2.0055472 1.0821804
-H -2.2087787 1.3518522 -1.2538227
-C -1.4927584 1.0821165 0.7951849
-H -1.4083473 2.0578057 1.1692911
-C -1.7830616 -0.7109333 -0.6191702
-H -1.8219410 -1.3166586 -1.7994265
-H -2.8551746 -1.0701823 -0.2504256
-22
--388.045478927     xinge                    runpoint      52     runisomer      110     194.906
-C 1.9340875 -0.6931559 0.5246775
-H 1.8752430 -1.1723224 1.5076504
-H 2.7495098 -1.1817736 -0.0261856
-C 0.6070208 0.1647369 -1.2600311
-H 0.4990000 -0.0463802 -2.4564456
-C 0.6431381 -1.0570210 -0.2631744
-H 0.6829645 -2.1050169 -0.9710164
-C 1.4279641 1.1796101 -0.8426258
-H 1.4979821 2.4032506 -1.1678324
-C 2.1442962 0.7609334 0.3513933
-H 2.6552690 1.4788867 0.9890971
-C -0.9044960 -0.0793261 1.4664152
-C -0.7783606 -1.1451041 0.4753988
-C -1.8062774 0.7673219 -0.5821652
-H -0.5106943 -0.0345240 2.4888166
-H -1.1193023 -1.9709423 1.0445135
-H -2.2284768 1.3549598 -1.2426840
-C -1.4846132 1.0831117 0.7952733
-H -1.4458345 2.0222932 1.2344203
-C -1.7874811 -0.7110537 -0.6117803
-H -1.7819530 -1.3059385 -1.7459847
-H -2.8148565 -1.0400288 -0.2888205
-22
--388.055048610     xinge                    runpoint      53     runisomer      110     218.652
-C 1.9376855 -0.6867890 0.5292746
-H 1.8637944 -1.2069890 1.5034293
-H 2.7260594 -1.1604522 -0.0077416
-C 0.5962073 0.1598724 -1.2712209
-H 0.5206186 -0.0278791 -2.4216194
-C 0.6420618 -1.0547013 -0.2684286
-H 0.7121643 -2.0900431 -0.9924910
-C 1.4394929 1.1874309 -0.8397217
-H 1.4982721 2.3953372 -1.1770560
-C 2.1313788 0.7569312 0.3457917
-H 2.6670343 1.4604357 0.9997523
-C -0.9073368 -0.0742482 1.4634435
-C -0.7841611 -1.1513918 0.4867458
-C -1.7940332 0.7591910 -0.5856586
-H -0.5102738 -0.0417241 2.4617450
-H -1.1211633 -1.9578275 1.0038558
-H -2.2681088 1.3870981 -1.2641916
-C -1.4753164 1.0811159 0.7949319
-H -1.4866812 2.0048144 1.3063274
-C -1.7939103 -0.7134242 -0.6066232
-H -1.7352829 -1.2778673 -1.6631352
-H -2.7693053 -1.0100384 -0.3256035
-22
--388.079386878     xinge                    runpoint      54     runisomer      110     278.472
-C 1.9400851 -0.6819293 0.5342911
-H 1.8566841 -1.2330975 1.5004531
-H 2.7121673 -1.1474453 0.0063654
-C 0.5846985 0.1539602 -1.2842125
-H 0.5367235 -0.0064628 -2.3660205
-C 0.6413017 -1.0533047 -0.2766934
-H 0.7421185 -2.0498646 -0.9927324
-C 1.4526300 1.1974953 -0.8344857
-H 1.4966903 2.3514138 -1.1811971
-C 2.1170460 0.7550032 0.3389945
-H 2.6786703 1.4364859 1.0082376
-C -0.9112526 -0.0659982 1.4589053
-C -0.7896342 -1.1552223 0.4967600
-C -1.7795731 0.7505592 -0.5867496
-H -0.5091062 -0.0506572 2.4377370
-H -1.1225717 -1.9807090 0.9706951
-H -2.3145625 1.4292668 -1.2975297
-C -1.4650118 1.0766685 0.7945853
-H -1.5307545 1.9993641 1.3796056
-C -1.8005144 -0.7174376 -0.6036174
-H -1.6833173 -1.2366425 -1.5606776
-H -2.7382248 -0.9866912 -0.3535516
-22
--388.097089182     xinge                    runpoint      55     runisomer      110     323.27
-C 1.9405254 -0.6786475 0.5398941
-H 1.8539693 -1.2481387 1.4976086
-H 2.7139217 -1.1459470 0.0120873
-C 0.5731216 0.1479407 -1.2970625
-H 0.5452501 0.0138926 -2.3081237
-C 0.6408938 -1.0525825 -0.2877309
-H 0.7710994 -1.9888440 -0.9730082
-C 1.4665486 1.2087395 -0.8273612
-H 1.4944672 2.2781894 -1.1806510
-C 2.1018609 0.7554081 0.3315763
-H 2.6886367 1.4068239 1.0124467
-C -0.9161838 -0.0552145 1.4525868
-C -0.7946856 -1.1562605 0.5050495
-C -1.7639335 0.7431444 -0.5870629
-H -0.5054283 -0.0601513 2.4230161
-H -1.1244361 -2.0410481 0.9477126
-H -2.3547438 1.4641777 -1.3246481
-C -1.4539975 1.0708769 0.7949412
-H -1.5766760 1.9953717 1.4454341
-C -1.8054566 -0.7219283 -0.6016586
-H -1.6260443 -1.1929279 -1.4601558
-H -2.7425325 -0.9762962 -0.3663903
-22
--388.098323665     xinge                    runpoint      56     runisomer      110     325.867
-C 1.9387954 -0.6770973 0.5457875
-H 1.8553174 -1.2508476 1.4949962
-H 2.7311219 -1.1551460 0.0097168
-C 0.5620137 0.1427491 -1.3069139
-H 0.5446474 0.0283227 -2.2772768
-C 0.6408412 -1.0518810 -0.3009699
-H 0.7978978 -1.9165132 -0.9384595
-C 1.4803785 1.2194888 -0.8186799
-H 1.4931625 2.1917932 -1.1787664
-C 2.0863874 0.7580943 0.3241210
-H 2.6963080 1.3727179 1.0114466
-C -0.9218631 -0.0427192 1.4447457
-C -0.7996897 -1.1555921 0.5119636
-C -1.7477423 0.7378818 -0.5875409
-H -0.4990812 -0.0690659 2.4197165
-H -1.1220757 -2.1231897 0.9293400
-H -2.3807799 1.4823411 -1.3361016
-C -1.4427208 1.0648432 0.7965825
-H -1.6219495 1.9844946 1.4957184
-C -1.8086997 -0.7253334 -0.5979257
-H -1.5590289 -1.1660748 -1.3980182
-H -2.7861935 -0.9802221 -0.3640656
-22
--388.085495180     xinge                    runpoint      57     runisomer      110     296.09
-C 1.9352199 -0.6774680 0.5512444
-H 1.8600371 -1.2413906 1.4939803
-H 2.7575910 -1.1705306 0.0035884
-C 0.5517173 0.1390741 -1.3114247
-H 0.5346312 0.0337244 -2.2972863
-C 0.6410128 -1.0498711 -0.3152377
-H 0.8229641 -1.8509313 -0.9007735
-C 1.4932705 1.2271089 -0.8084300
-H 1.4943452 2.1221772 -1.1845811
-C 2.0711755 0.7627017 0.3172318
-H 2.7020609 1.3367389 1.0055879
-C -0.9277679 -0.0294828 1.4361890
-C -0.8050287 -1.1547519 0.5179284
-C -1.7313235 0.7351253 -0.5886285
-H -0.4920010 -0.0762485 2.4249951
-H -1.1104313 -2.2061997 0.9094336
-H -2.3888671 1.4799224 -1.3283421
-C -1.4317123 1.0594969 0.7997426
-H -1.6638042 1.9626262 1.5252673
-C -1.8121658 -0.7268839 -0.5899796
-H -1.4761651 -1.1706523 -1.4003006
-H -2.8516479 -0.9944528 -0.3531006
-22
--388.078323118     xinge                    runpoint      58     runisomer      110     276.304
-C 1.9303342 -0.6798057 0.5553831
-H 1.8671617 -1.2212863 1.4969498
-H 2.7851822 -1.1865369 -0.0008275
-C 0.5423617 0.1371476 -1.3110767
-H 0.5162041 0.0314339 -2.3596215
-C 0.6410348 -1.0445734 -0.3287489
-H 0.8496480 -1.8183404 -0.8780133
-C 1.5044629 1.2288933 -0.7964284
-H 1.4989427 2.1027321 -1.2109363
-C 2.0567746 0.7686105 0.3115714
-H 2.7071624 1.3022983 0.9963279
-C -0.9332041 -0.0166039 1.4280617
-C -0.8108268 -1.1549029 0.5230977
-C -1.7148361 0.7348600 -0.5904498
-H -0.4873426 -0.0805038 2.4332199
-H -1.0872774 -2.2739455 0.8852274
-H -2.3777927 1.4566004 -1.3013500
-C -1.4215256 1.0556123 0.8042693
-H -1.6998611 1.9294191 1.5320607
-C -1.8169448 -0.7279328 -0.5792088
-H -1.3858196 -1.1966388 -1.4470728
-H -2.9168894 -1.0138297 -0.3407907
-22
--388.077565437     xinge                    runpoint      59     runisomer      110     274.858
-C 1.9246154 -0.6839132 0.5574492
-H 1.8755491 -1.1929449 1.5066426
-H 2.8070685 -1.1986934 0.0007618
-C 0.5339129 0.1369341 -1.3082769
-H 0.4912794 0.0251356 -2.4340002
-C 0.6405374 -1.0348057 -0.3401898
-H 0.8812001 -1.8361691 -0.8820544
-C 1.5132511 1.2250032 -0.7836510
-H 1.5073244 2.1354451 -1.2593269
-C 2.0437657 0.7750070 0.3079427
-H 2.7133953 1.2729784 0.9857487
-C -0.9374644 -0.0052308 1.4215151
-C -0.8169953 -1.1566953 0.5273865
-C -1.6982704 0.7367297 -0.5928599
-H -0.4880745 -0.0807837 2.4390354
-H -1.0528736 -2.3167871 0.8567416
-H -2.3488022 1.4151599 -1.2581409
-C -1.4126712 1.0537719 0.8096556
-H -1.7286538 1.8878110 1.5171572
-C -1.8227443 -0.7302760 -0.5683609
-H -1.3061268 -1.2265085 -1.5039050
-H -2.9664977 -1.0342837 -0.3318489
-22
--388.079479100     xinge                    runpoint      60     runisomer      110     277.359
-C 1.9183978 -0.6894190 0.5569901
-H 1.8839849 -1.1588110 1.5248815
-H 2.8188663 -1.2042824 0.0107797
-C 0.5262346 0.1383970 -1.3050915
-H 0.4622144 0.0179529 -2.4951171
-C 0.6397398 -1.0219365 -0.3499347
-H 0.9138380 -1.8922982 -0.9047508
-C 1.5189503 1.2184765 -0.7726083
-H 1.5198274 2.1900496 -1.3148609
-C 2.0327613 0.7810171 0.3072862
-H 2.7224220 1.2517750 0.9758550
-C -0.9399767 0.0035652 1.4174442
-C -0.8233295 -1.1603662 0.5305938
-C -1.6813185 0.7399192 -0.5953487
-H -0.4960281 -0.0764583 2.4392907
-H -1.0088896 -2.3302022 0.8255287
-H -2.3071108 1.3627962 -1.2059862
-C -1.4055057 1.0542264 0.8150758
-H -1.7502454 1.8442556 1.4850204
-C -1.8290811 -0.7348089 -0.5590781
-H -1.2500646 -1.2506118 -1.5504915
-H -2.9922166 -1.0530078 -0.3285664
-22
--388.069081329     xinge                    runpoint      61     runisomer      110     250.682
-C 1.9118685 -0.6959082 0.5539710
-H 1.8912479 -1.1205320 1.5511140
-H 2.8186729 -1.2022874 0.0298413
-C 0.5191626 0.1415596 -1.3027007
-H 0.4312653 0.0119264 -2.5291098
-C 0.6392289 -1.0085719 -0.3590438
-H 0.9394653 -1.9599829 -0.9300289
-C 1.5210291 1.2121315 -0.7657413
-H 1.5363024 2.2387954 -1.3620303
-C 2.0243265 0.7859092 0.3104563
-H 2.7350817 1.2404791 0.9679107
-C -0.9404067 0.0089584 1.4163407
-C -0.8295609 -1.1658030 0.5325039
-C -1.6631279 0.7429951 -0.5968485
-H -0.5115315 -0.0674965 2.4337432
-H -0.9577802 -2.3139101 0.7940027
-H -2.2647747 1.3133946 -1.1586260
-C -1.4001024 1.0566931 0.8194311
-H -1.7670193 1.8091934 1.4439920
-C -1.8355947 -0.7417180 -0.5520619
-H -1.2237734 -1.2655081 -1.5782198
-H -2.9908814 -1.0682077 -0.3317255
-22
--388.047612791     xinge                    runpoint      62     runisomer      110     198.594
-C 1.9050636 -0.7029625 0.5488127
-H 1.8960984 -1.0788788 1.5818342
-H 2.8070935 -1.1933509 0.0568410
-C 0.5125386 0.1464543 -1.3016704
-H 0.4002862 0.0083714 -2.5301211
-C 0.6394059 -0.9967248 -0.3681284
-H 0.9522840 -2.0188295 -0.9474889
-C 1.5192693 1.2075191 -0.7644602
-H 1.5559546 2.2670596 -1.3919611
-C 2.0188409 0.7892592 0.3179023
-H 2.7509934 1.2394444 0.9621177
-C -0.9387133 0.0105168 1.4182211
-C -0.8353671 -1.1724843 0.5329173
-C -1.6423188 0.7440789 -0.5958642
-H -0.5333653 -0.0545332 2.4251479
-H -0.9025285 -2.2725505 0.7653412
-H -2.2403791 1.2860925 -1.1349225
-C -1.3961766 1.0603357 0.8215524
-H -1.7837265 1.7956795 1.4050334
-C -1.8419211 -0.7508453 -0.5475955
-H -1.2293076 -1.2703970 -1.5838856
-H -2.9632480 -1.0790014 -0.3411545
-22
--388.039065392     xinge                    runpoint      63     runisomer      110     179.446
-C 1.8978389 -0.7100994 0.5423151
-H 1.8972789 -1.0344589 1.6115749
-H 2.7875909 -1.1799068 0.0889429
-C 0.5062271 0.1530719 -1.3021646
-H 0.3706201 0.0081446 -2.4974229
-C 0.6403999 -0.9875319 -0.3773314
-H 0.9499045 -2.0577643 -0.9529489
-C 1.5138441 1.2051996 -0.7690219
-H 1.5775870 2.2690528 -1.4010329
-C 2.0163791 0.7910127 0.3294154
-H 2.7686649 1.2477615 0.9577664
-C -0.9351550 0.0082613 1.4226385
-C -0.8404049 -1.1793008 0.5316413
-C -1.6181625 0.7420482 -0.5916499
-H -0.5589632 -0.0387815 2.4189096
-H -0.8463060 -2.2179106 0.7437115
-H -2.2451721 1.2915823 -1.1454733
-C -1.3932978 1.0642293 0.8207182
-H -1.8046412 1.8131916 1.3763733
-C -1.8475139 -0.7618675 -0.5458081
-H -1.2663696 -1.2654812 -1.5667369
-H -2.9144314 -1.0856210 -0.3557711
-22
--388.059935994     xinge                    runpoint      64     runisomer      110     230.067
-C 1.8898325 -0.7166939 0.5354833
-H 1.8936020 -0.9884837 1.6347886
-H 2.7667918 -1.1661969 0.1217557
-C 0.5001317 0.1613464 -1.3039472
-H 0.3429278 0.0116448 -2.4350874
-C 0.6421718 -0.9815196 -0.3865879
-H 0.9321046 -2.0717043 -0.9456644
-C 1.5052931 1.2050940 -0.7787013
-H 1.5998073 2.2440499 -1.3889600
-C 2.0166767 0.7914282 0.3441000
-H 2.7859991 1.2636446 0.9537089
-C -0.9302153 0.0026059 1.4288330
-C -0.8443900 -1.1844407 0.5284775
-C -1.5918249 0.7375752 -0.5852911
-H -0.5851245 -0.0217821 2.4216733
-H -0.7914798 -2.1705587 0.7343792
-H -2.2683131 1.3200173 -1.1803178
-C -1.3912999 1.0680849 0.8171793
-H -1.8287469 1.8596540 1.3575458
-C -1.8514780 -0.7742988 -0.5467375
-H -1.3324653 -1.2517239 -1.5281607
-H -2.8557855 -1.0899755 -0.3732014
-22
--388.089863452     xinge                    runpoint      65     runisomer      110     305.132
-C 1.8805400 -0.7220262 0.5293087
-H 1.8840688 -0.9430220 1.6474286
-H 2.7534049 -1.1574931 0.1503081
-C 0.4942469 0.1711744 -1.3061662
-H 0.3166474 0.0184409 -2.3542923
-C 0.6445875 -0.9788049 -0.3957688
-H 0.8999081 -2.0591859 -0.9267030
-C 1.4943894 1.2066389 -0.7920616
-H 1.6212747 2.1957092 -1.3584036
-C 2.0192044 0.7909386 0.3605772
-H 2.8008858 1.2848363 0.9488683
-C -0.9244482 -0.0057416 1.4360209
-C -0.8471970 -1.1859832 0.5233050
-C -1.5652382 0.7320128 -0.5786192
-H -0.6092918 -0.0050607 2.4382958
-H -0.7383599 -2.1531246 0.7424032
-H -2.2901223 1.3539855 -1.2215037
-C -1.3903477 1.0722814 0.8119481
-H -1.8496484 1.9224424 1.3413682
-C -1.8525553 -0.7873415 -0.5501967
-H -1.4216168 -1.2317997 -1.4738329
-H -2.8064059 -1.0961234 -0.3893148
-22
--388.107810043     xinge                    runpoint      66     runisomer      110     350.797
-C 1.8696304 -0.7254762 0.5245091
-H 1.8679469 -0.9007893 1.6477607
-H 2.7542698 -1.1579257 0.1711387
-C 0.4887534 0.1825045 -1.3070353
-H 0.2888425 0.0264833 -2.2772414
-C 0.6474275 -0.9791302 -0.4046939
-H 0.8553714 -2.0220299 -0.8986448
-C 1.4819437 1.2087310 -0.8071889
-H 1.6413150 2.1341815 -1.3160893
-C 2.0232833 0.7900147 0.3772858
-H 2.8116747 1.3089692 0.9425833
-C -0.9183418 -0.0158799 1.4437303
-C -0.8487302 -1.1835176 0.5163499
-C -1.5398295 0.7262950 -0.5730598
-H -0.6306349 0.0099612 2.4685328
-H -0.6866669 -2.1716164 0.7689336
-H -2.2970069 1.3813258 -1.2562225
-C -1.3905987 1.0772500 0.8061596
-H -1.8603386 1.9869323 1.3206282
-C -1.8497737 -0.7997680 -0.5552439
-H -1.5220374 -1.2126546 -1.4191977
-H -2.7879399 -1.1087387 -0.3988098
-22
--388.105517242     xinge                    runpoint      67     runisomer      110     344.489
-C 1.8573542 -0.7267689 0.5213236
-H 1.8447924 -0.8647801 1.6366025
-H 2.7694483 -1.1680617 0.1841624
-C 0.4840670 0.1953854 -1.3040398
-H 0.2535566 0.0319083 -2.2349187
-C 0.6503693 -0.9817341 -0.4130371
-H 0.8018259 -1.9671779 -0.8663209
-C 1.4685786 1.2095124 -0.8218117
-H 1.6612939 2.0796283 -1.2743825
-C 2.0282054 0.7890589 0.3927525
-H 2.8174280 1.3338579 0.9347579
-C -0.9122829 -0.0267994 1.4518945
-C -0.8486163 -1.1786507 0.5083145
-C -1.5164026 0.7208712 -0.5694962
-H -0.6498994 0.0217827 2.5065610
-H -0.6391083 -2.2095282 0.8091329
-H -2.2825955 1.3958950 -1.2779770
-C -1.3919916 1.0831034 0.8007159
-H -1.8563163 2.0420397 1.2912748
-C -1.8438003 -0.8100725 -0.5594393
-H -1.6163214 -1.2083941 -1.3953753
-H -2.8087691 -1.1281795 -0.3978051
-22
--388.088593947     xinge                    runpoint      68     runisomer      110     306.516
-C 1.8445566 -0.7260142 0.5195336
-H 1.8144580 -0.8379173 1.6172798
-H 2.7918725 -1.1848407 0.1921879
-C 0.4804402 0.2096921 -1.2958946
-H 0.2061822 0.0323957 -2.2443708
-C 0.6529857 -0.9850658 -0.4201515
-H 0.7439546 -1.9104572 -0.8383073
-C 1.4546010 1.2066889 -0.8336474
-H 1.6855667 2.0591759 -1.2487440
-C 2.0333113 0.7883551 0.4057582
-H 2.8179816 1.3577095 0.9258213
-C -0.9066045 -0.0374933 1.4606557
-C -0.8462889 -1.1734601 0.5000865
-C -1.4953539 0.7159185 -0.5684092
-H -0.6682953 0.0287631 2.5439953
-H -0.6004899 -2.2455261 0.8554257
-H -2.2449222 1.3951957 -1.2843282
-C -1.3942558 1.0896151 0.7962187
-H -1.8358889 2.0811940 1.2522932
-C -1.8366745 -0.8173039 -0.5600847
-H -1.6925365 -1.2328108 -1.4326958
-H -2.8563083 -1.1483943 -0.3857693
-22
--388.088341045     xinge                    runpoint      69     runisomer      110     303.59
-C 1.8322681 -0.7235415 0.5186414
-H 1.7770645 -0.8227363 1.5952540
-H 2.8119924 -1.2038348 0.1987939
-C 0.4772825 0.2247564 -1.2842615
-H 0.1508591 0.0312715 -2.2886865
-C 0.6548603 -0.9867340 -0.4250290
-H 0.6865563 -1.8775609 -0.8270937
-C 1.4404094 1.1994428 -0.8414051
-H 1.7169896 2.0849491 -1.2459096
-C 2.0380307 0.7880500 0.4154066
-H 2.8138650 1.3792571 0.9165596
-C -0.9016255 -0.0470595 1.4701008
-C -0.8412595 -1.1694009 0.4924793
-C -1.4767984 0.7114713 -0.5699421
-H -0.6866122 0.0293798 2.5734393
-H -0.5747334 -2.2656181 0.9010229
-H -2.1847770 1.3790414 -1.2755592
-C -1.3969745 1.0963046 0.7929850
-H -1.7996346 2.1019225 1.2049377
-C -1.8299057 -0.8223505 -0.5579792
-H -1.7537497 -1.2796536 -1.5180745
-H -2.9101848 -1.1618726 -0.3644017
-22
--388.096560253     xinge                    runpoint      70     runisomer      110     322.403
-C 1.8213420 -0.7197397 0.5180817
-H 1.7329274 -0.8210619 1.5769296
-H 2.8220242 -1.2212468 0.2068250
-C 0.4734089 0.2396218 -1.2718930
-H 0.0972050 0.0340905 -2.3387279
-C 0.6557857 -0.9848616 -0.4269065
-H 0.6318908 -1.8885118 -0.8421678
-C 1.4270961 1.1897166 -0.8452366
-H 1.7503098 2.1389067 -1.2579784
-C 2.0418889 0.7881747 0.4211122
-H 2.8061058 1.3977984 0.9079174
-C -0.8976519 -0.0547644 1.4801181
-C -0.8332376 -1.1672286 0.4861597
-C -1.4605757 0.7073795 -0.5738802
-H -0.7049637 0.0225573 2.5904321
-H -0.5638725 -2.2634655 0.9409033
-H -2.1057376 1.3497555 -1.2548482
-C -1.3996267 1.1024513 0.7910506
-H -1.7500196 2.1059029 1.1523034
-C -1.8245554 -0.8268884 -0.5560000
-H -1.8045229 -1.3311944 -1.6133093
-H -2.9540563 -1.1637014 -0.3362301
-22
--388.094419520     xinge                    runpoint      71     runisomer      110     317.485
-C 1.8123395 -0.7149731 0.5174649
-H 1.6825967 -0.8336570 1.5672194
-H 2.8174454 -1.2346149 0.2180073
-C 0.4676567 0.2534586 -1.2607755
-H 0.0532812 0.0444115 -2.3745381
-C 0.6556486 -0.9801350 -0.4261906
-H 0.5808008 -1.9339467 -0.8795125
-C 1.4160684 1.1803068 -0.8457092
-H 1.7765716 2.1944527 -1.2737943
-C 2.0445084 0.7886958 0.4225360
-H 2.7959676 1.4131160 0.9008133
-C -0.8949698 -0.0600627 1.4903476
-C -0.8221508 -1.1671864 0.4816107
-C -1.4461235 0.7031397 -0.5795313
-H -0.7228805 0.0078632 2.5940118
-H -0.5682857 -2.2378873 0.9716984
-H -2.0156101 1.3139306 -1.2300291
-C -1.4016093 1.1070419 0.7901921
-H -1.6911525 2.0996603 1.0990959
-C -1.8214577 -0.8318881 -0.5559698
-H -1.8454325 -1.3754785 -1.6922869
-H -2.9778858 -1.1519118 -0.3039967
-22
--388.081404178     xinge                    runpoint      72     runisomer      110     284.518
-C 1.8054982 -0.7095779 0.5167914
-H 1.6272253 -0.8598760 1.5668266
-H 2.7969747 -1.2428440 0.2330149
-C 0.4591214 0.2656691 -1.2519741
-H 0.0238266 0.0634776 -2.3866174
-C 0.6541108 -0.9747883 -0.4240383
-H 0.5362937 -1.9869794 -0.9263942
-C 1.4084367 1.1732524 -0.8431693
-H 1.7894234 2.2339487 -1.2862718
-C 2.0456271 0.7895585 0.4195562
-H 2.7846484 1.4252587 0.8959847
-C -0.8938332 -0.0626079 1.5001785
-C -0.8081447 -1.1691106 0.4790641
-C -1.4323250 0.6976597 -0.5855475
-H -0.7394759 -0.0144108 2.5867495
-H -0.5869324 -2.1916765 0.9916876
-H -1.9279459 1.2848983 -1.2160897
-C -1.4023062 1.1087936 0.7900088
-H -1.6280346 2.0945613 1.0509787
-C -1.8210605 -0.8376401 -0.5584762
-H -1.8759210 -1.4071606 -1.7431033
-H -2.9767363 -1.1265821 -0.2703092
-22
--388.064726442     xinge                    runpoint      73     runisomer      110     244.614
-C 1.8006790 -0.7038753 0.5164882
-H 1.5690467 -0.8974423 1.5716435
-H 2.7624573 -1.2462206 0.2515612
-C 0.4472033 0.2758916 -1.2459038
-H 0.0110112 0.0910779 -2.3719949
-C 0.6507352 -0.9705704 -0.4214341
-H 0.5022684 -2.0268100 -0.9719468
-C 1.4048303 1.1696849 -0.8378110
-H 1.7860036 2.2490500 -1.2919581
-C 2.0451203 0.7907159 0.4122530
-H 2.7730122 1.4342630 0.8938314
-C -0.8944418 -0.0622369 1.5087767
-C -0.7915917 -1.1724115 0.4784149
-C -1.4178443 0.6894758 -0.5902216
-H -0.7536271 -0.0433192 2.5744296
-H -0.6173216 -2.1321912 1.0014326
-H -1.8580598 1.2801342 -1.2322289
-C -1.4012516 1.1065087 0.7901295
-H -1.5647146 2.1028378 1.0127555
-C -1.8233858 -0.8440941 -0.5634703
-H -1.8956782 -1.4242540 -1.7612004
-H -2.9497376 -1.0891286 -0.2373566
-22
--388.065307810     xinge                    runpoint      74     runisomer      110     247.554
-C 1.7973295 -0.6981373 0.5172013
-H 1.5114121 -0.9425942 1.5751025
-H 2.7190404 -1.2466430 0.2724195
-C 0.4316738 0.2840255 -1.2424626
-H 0.0149991 0.1260340 -2.3321811
-C 0.6451909 -0.9683525 -0.4189634
-H 0.4815552 -2.0431694 -1.0097053
-C 1.4053677 1.1700405 -0.8298522
-H 1.7659557 2.2372890 -1.2894460
-C 2.0430155 0.7921363 0.4009141
-H 2.7614454 1.4399514 0.8943072
-C -0.8969136 -0.0589621 1.5152310
-C -0.7730878 -1.1759560 0.4791137
-C -1.4022389 0.6780837 -0.5929802
-H -0.7642434 -0.0775131 2.5646986
-H -0.6555285 -2.0729542 1.0051894
-H -1.8099077 1.3057272 -1.2848625
-C -1.3982763 1.0998219 0.7904428
-H -1.5025680 2.1289556 0.9861937
-C -1.8280158 -0.8510541 -0.5706616
-H -1.9048243 -1.4262520 -1.7453216
-H -2.9002572 -1.0420480 -0.2064775
-22
--388.089717584     xinge                    runpoint      75     runisomer      110     307.325
-C 1.7945114 -0.6925163 0.5195176
-H 1.4581674 -0.9906918 1.5713694
-H 2.6751819 -1.2478520 0.2935051
-C 0.4127545 0.2902496 -1.2409481
-H 0.0336465 0.1661910 -2.2738930
-C 0.6373219 -0.9684416 -0.4169237
-H 0.4756185 -2.0326584 -1.0362834
-C 1.4096515 1.1741713 -0.8196249
-H 1.7308589 2.2005827 -1.2787747
-C 2.0395081 0.7937906 0.3860435
-H 2.7498875 1.4419107 0.8969207
-C -0.9012383 -0.0529582 1.5188441
-C -0.7533591 -1.1781277 0.4801496
-C -1.3861825 0.6646858 -0.5952446
-H -0.7706698 -0.1155211 2.5638736
-H -0.6971598 -2.0331433 1.0115858
-H -1.7737191 1.3478452 -1.3577858
-C -1.3934267 1.0895714 0.7911073
-H -1.4412367 2.1652122 0.9699941
-C -1.8340128 -0.8582187 -0.5797163
-H -1.9039400 -1.4136614 -1.6964320
-H -2.8372172 -0.9888568 -0.1772562
-22
--388.116441215     xinge                    runpoint      76     runisomer      110     375.166
-C 1.7910925 -0.6870258 0.5237807
-H 1.4128290 -1.0369816 1.5572181
-H 2.6410557 -1.2548050 0.3123169
-C 0.3911798 0.2950096 -1.2397949
-H 0.0614053 0.2082182 -2.2124079
-C 0.6271546 -0.9708116 -0.4154451
-H 0.4847861 -1.9959800 -1.0502745
-C 1.4167614 1.1813240 -0.8075566
-H 1.6843919 2.1462389 -1.2619607
-C 2.0349554 0.7956167 0.3683811
-H 2.7380424 1.4396559 0.9008437
-C -0.9072390 -0.0445827 1.5194803
-C -0.7330604 -1.1775969 0.4804996
-C -1.3702968 0.6508685 -0.5989533
-H -0.7730784 -0.1556426 2.5731542
-H -0.7395370 -2.0285614 1.0290176
-H -1.7398407 1.3884057 -1.4292624
-C -1.3867775 1.0772604 0.7923257
-H -1.3809782 2.1979457 0.9618285
-C -1.8398692 -0.8651286 -0.5902847
-H -1.8942367 -1.3887472 -1.6191041
-H -2.7760582 -0.9336365 -0.1462659
-22
--388.130423991     xinge                    runpoint      77     runisomer      110     410.423
-C 1.7861788 -0.6817021 0.5299776
-H 1.3779695 -1.0772231 1.5324430
-H 2.6242141 -1.2711308 0.3269851
-C 0.3681130 0.2989064 -1.2364153
-H 0.0891316 0.2480699 -2.1741687
-C 0.6149149 -0.9751488 -0.4145187
-H 0.5083278 -1.9373575 -1.0521789
-C 1.4253015 1.1900148 -0.7940273
-H 1.6327131 2.0898714 -1.2446246
-C 2.0298709 0.7974731 0.3489118
-H 2.7256612 1.4328812 0.9051090
-C -0.9145719 -0.0344317 1.5176495
-C -0.7127557 -1.1745015 0.4799658
-C -1.3546856 0.6376788 -0.6054312
-H -0.7725022 -0.1954820 2.5877401
-H -0.7817930 -2.0576889 1.0564589
-H -1.7043015 1.4159809 -1.4847706
-C -1.3783689 1.0643720 0.7941537
-H -1.3233429 2.2155207 0.9598197
-C -1.8438552 -0.8710403 -0.6015979
-H -1.8778528 -1.3580420 -1.5262689
-H -2.7346942 -0.8796972 -0.1075202
-22
--388.125196960     xinge                    runpoint      78     runisomer      110     396.973
-C 1.7795395 -0.6768430 0.5376939
-H 1.3548447 -1.1081707 1.4996409
-H 2.6250351 -1.2958837 0.3372607
-C 0.3445842 0.3024374 -1.2282711
-H 0.1093242 0.2830185 -2.1851430
-C 0.6010441 -0.9807341 -0.4139069
-H 0.5443911 -1.8658350 -1.0455575
-C 1.4336054 1.1980927 -0.7792435
-H 1.5834078 2.0560265 -1.2370968
-C 2.0249033 0.7991103 0.3288730
-H 2.7128234 1.4216926 0.9088419
-C -0.9227557 -0.0233642 1.5142499
-C -0.6931577 -1.1702659 0.4791801
-C -1.3391275 0.6256609 -0.6153536
-H -0.7704475 -0.2318518 2.5999445
-H -0.8219667 -2.1039018 1.0838196
-H -1.6668715 1.4253887 -1.5170923
-C -1.3682576 1.0521049 0.7964229
-H -1.2705355 2.2113341 0.9627990
-C -1.8450020 -0.8745898 -0.6112928
-H -1.8579135 -1.3370550 -1.4474106
-H -2.7218205 -0.8287864 -0.0580824
-22
--388.107328132     xinge                    runpoint      79     runisomer      110     354.386
-C 1.7716236 -0.6729958 0.5461704
-H 1.3431662 -1.1280278 1.4639883
-H 2.6371173 -1.3234064 0.3443243
-C 0.3207552 0.3058568 -1.2153600
-H 0.1239189 0.3126461 -2.2425266
-C 0.5861623 -0.9862720 -0.4129282
-H 0.5902972 -1.7972881 -1.0391445
-C 1.4401635 1.2039092 -0.7636830
-H 1.5412807 2.0652979 -1.2488425
-C 2.0208092 0.8001464 0.3097343
-H 2.7001182 1.4067310 0.9114600
-C -0.9312237 -0.0124536 1.5102273
-C -0.6751465 -1.1663889 0.4788431
-C -1.3232982 0.6150868 -0.6289368
-H -0.7683894 -0.2613488 2.6030752
-H -0.8565612 -2.1498670 1.1010330
-H -1.6289952 1.4151544 -1.5235880
-C -1.3565644 1.0413694 0.7987409
-H -1.2247289 2.1837605 0.9701587
-C -1.8436965 -0.8737096 -0.6152092
-H -1.8373298 -1.3498420 -1.4252388
-H -2.7307275 -0.7826897 -0.0037801
-22
--388.103232340     xinge                    runpoint      80     runisomer      110     343.893
-C 1.7631943 -0.6706450 0.5544413
-H 1.3409992 -1.1368532 1.4329763
-H 2.6519334 -1.3466325 0.3496939
-C 0.2963419 0.3093521 -1.1999996
-H 0.1395595 0.3364936 -2.3174940
-C 0.5709005 -0.9900619 -0.4104679
-H 0.6439628 -1.7522540 -1.0465799
-C 1.4438744 1.2081148 -0.7490537
-H 1.5058533 2.1130302 -1.2765695
-C 2.0184157 0.8000580 0.2931334
-H 2.6887156 1.3891671 0.9127948
-C -0.9393760 -0.0028801 1.5063769
-C -0.6596047 -1.1638996 0.4793621
-C -1.3068971 0.6060878 -0.6460172
-H -0.7674439 -0.2810964 2.5935491
-H -0.8821895 -2.1842747 1.1023770
-H -1.5929452 1.3862876 -1.5048214
-C -1.3434817 1.0327827 0.8005283
-H -1.1876012 2.1359317 0.9817772
-C -1.8409684 -0.8677227 -0.6116937
-H -1.8175602 -1.4034100 -1.4689100
-H -2.7486338 -0.7441977 0.0448474
-22
--388.112807918     xinge                    runpoint      81     runisomer      110     363.883
-C 1.7550121 -0.6699577 0.5614923
-H 1.3450532 -1.1365705 1.4155013
-H 2.6625270 -1.3600712 0.3544606
-C 0.2713717 0.3131057 -1.1844095
-H 0.1596132 0.3534533 -2.3835331
-C 0.5557827 -0.9911238 -0.4058323
-H 0.7047426 -1.7423754 -1.0765706
-C 1.4437721 1.2129738 -0.7379073
-H 1.4755218 2.1761774 -1.3065313
-C 2.0184988 0.7982589 0.2806338
-H 2.6803130 1.3705940 0.9131490
-C -0.9466495 0.0042224 1.5032376
-C -0.6473151 -1.1634186 0.4808915
-C -1.2896884 0.5986293 -0.6660076
-H -0.7682208 -0.2893025 2.5714919
-H -0.8964587 -2.2012995 1.0859204
-H -1.5618598 1.3427778 -1.4650958
-C -1.3292778 1.0265493 0.8010801
-H -1.1598918 2.0763379 0.9981364
-C -1.8375690 -0.8585277 -0.6034166
-H -1.8004695 -1.4749541 -1.5390265
-H -2.7655280 -0.7158698 0.0791199
-22
--388.107872334     xinge                    runpoint      82     runisomer      110     352.107
-C 1.7476558 -0.6708087 0.5664808
-H 1.3518670 -1.1298506 1.4194316
-H 2.6646331 -1.3608046 0.3591313
-C 0.2462705 0.3172278 -1.1699197
-H 0.1838555 0.3626754 -2.4257985
-C 0.5414899 -0.9901645 -0.3997315
-H 0.7698832 -1.7588209 -1.1214370
-C 1.4390374 1.2203879 -0.7321891
-H 1.4500786 2.2344342 -1.3266014
-C 2.0215556 0.7942871 0.2732832
-H 2.6769429 1.3527967 0.9132455
-C -0.9526088 0.0079296 1.5009890
-C -0.6389293 -1.1652886 0.4834230
-C -1.2714556 0.5922898 -0.6877314
-H -0.7706907 -0.2856448 2.5408662
-H -0.8980993 -2.1989778 1.0522707
-H -1.5404944 1.2938542 -1.4148088
-C -1.3142869 1.0222685 0.7996479
-H -1.1409316 2.0194855 1.0206371
-C -1.8338719 -0.8481377 -0.5930372
-H -1.7880194 -1.5415300 -1.6003532
-H -2.7756042 -0.6991260 0.0940727
-22
--388.089376110     xinge                    runpoint      83     runisomer      110     306.241
-C 1.7413675 -0.6729984 0.5690382
-H 1.3597048 -1.1179359 1.4478255
-H 2.6566183 -1.3484390 0.3637239
-C 0.2217231 0.3217171 -1.1572675
-H 0.2104046 0.3638536 -2.4378176
-C 0.5289892 -0.9885858 -0.3936021
-H 0.8326775 -1.7838238 -1.1649244
-C 1.4293219 1.2312170 -0.7324947
-H 1.4299060 2.2762895 -1.3302881
-C 2.0275854 0.7880137 0.2712121
-H 2.6805972 1.3373987 0.9139709
-C -0.9570125 0.0076889 1.4993618
-C -0.6349127 -1.1695816 0.4868059
-C -1.2519149 0.5859985 -0.7092557
-H -0.7740635 -0.2714674 2.5094951
-H -0.8870785 -2.1787804 1.0041184
-H -1.5363583 1.2566142 -1.3726198
-C -1.2988690 1.0190340 0.7955514
-H -1.1287687 1.9832264 1.0516116
-C -1.8300443 -0.8377377 -0.5819239
-H -1.7811743 -1.5910336 -1.6363834
-H -2.7764112 -0.6941647 0.0880029
diff --git a/scripts/TrajectoriesPreparation/Truncation/Truncation.py b/scripts/TrajectoriesPreparation/Truncation/Truncation.py
deleted file mode 100644
index 649023f..0000000
--- a/scripts/TrajectoriesPreparation/Truncation/Truncation.py
+++ /dev/null
@@ -1,45 +0,0 @@
-import os
-import math
-  
-atom1_num = 6
-atom2_num = 13
-#bond(4,14) or bond(10,12)
-atom3_num = 4
-atom4_num = 14
-
-orign_path_start = '../Processing/TDD_r2p'
-dele_path = './TDD_r2p_1_dele/'
-for product in ['A/', 'B/']:
-    orign_path = orign_path_start + product
-    file_list = os.listdir(orign_path)
-    for file in file_list:
-        traj_file = orign_path + file
-        traj_dele = dele_path  + file
-        #print(traj_file)
-        with open(traj_file,'r') as fr:
-            lines_list = fr.readlines()
-            file_len = len(lines_list)
-            atom_num = eval(lines_list[0].strip())
-            every_point_list = []
-            for i in range(int(file_len/(atom_num+2))):   
-                #bond(6,13)
-                coord1_list = lines_list[i*(atom_num+2)+atom1_num+1].strip().split()
-                coord1 = [eval(coord1_list[j]) for j in range(1,4)]
-                coord2_list = lines_list[i*(atom_num+2)+atom2_num+1].strip().split()
-                coord2 = [eval(coord2_list[j]) for j in range(1,4)]
-                length1 = math.sqrt(sum([(coord1[j]-coord2[j])**2 for j in range(3)]))
-                #P1 or P2
-                coord3_list = lines_list[i*(atom_num+2)+atom3_num+1].strip().split()
-                coord3 = [eval(coord3_list[j]) for j in range(1,4)]
-                coord4_list = lines_list[i*(atom_num+2)+atom4_num+1].strip().split()
-                coord4 = [eval(coord4_list[j]) for j in range(1,4)]
-                length2 = math.sqrt(sum([(coord3[j]-coord4[j])**2 for j in range(3)]))
-                if length1 <= 5.0:
-                    every_point_list.append(lines_list[i*(atom_num+2):(i+1)*(atom_num+2)])
-                #print(i)
-                #print(every_point_list)
-                if length2 <= 1.58:
-                     break
-        with open(traj_dele ,'w') as fw:
-            for chunk in every_point_list:
-                fw.writelines(chunk)  
diff --git a/scripts/TrajectoriesPreparation/Truncation/Truncation_QZ.py b/scripts/TrajectoriesPreparation/Truncation/Truncation_QZ.py
new file mode 100644
index 0000000..474a287
--- /dev/null
+++ b/scripts/TrajectoriesPreparation/Truncation/Truncation_QZ.py
@@ -0,0 +1,56 @@
+#!/usr/bin/env python
+# coding: utf-8
+
+# In[12]:
+
+
+import os
+import math
+#bond(6,13): common bond that always forms in product A and B   
+atom1_num = 6
+atom2_num = 13
+#bond(4,14) or bond(10,12): selective bond that forms in product A or B
+atom3_num = 4
+atom4_num = 14
+
+orign_path_start = '../Processing/TDD_r2p'
+dele_path = './TDD_r2pA_dele/'
+orign_path = orign_path_start + 'A/'
+file_list = os.listdir(orign_path)
+for file in file_list:
+    traj_file = orign_path + file
+    traj_dele = dele_path  + file
+    with open(traj_file,'r') as fr:
+        lines_list = fr.readlines()
+        file_len = len(lines_list)
+        atom_num = eval(lines_list[0].strip())
+        every_point_list = []
+        for i in range(int(file_len/(atom_num+2))):   
+            #bond(6,13)
+            coord1_list = lines_list[i*(atom_num+2)+atom1_num+1].strip().split()
+            coord1 = [eval(coord1_list[j]) for j in range(1,4)]
+            coord2_list = lines_list[i*(atom_num+2)+atom2_num+1].strip().split()
+            coord2 = [eval(coord2_list[j]) for j in range(1,4)]
+            length1 = math.sqrt(sum([(coord1[j]-coord2[j])**2 for j in range(3)]))
+            #P1 or P2
+            coord3_list = lines_list[i*(atom_num+2)+atom3_num+1].strip().split()
+            coord3 = [eval(coord3_list[j]) for j in range(1,4)]
+            coord4_list = lines_list[i*(atom_num+2)+atom4_num+1].strip().split()
+            coord4 = [eval(coord4_list[j]) for j in range(1,4)]
+            length2 = math.sqrt(sum([(coord3[j]-coord4[j])**2 for j in range(3)]))
+            if length1 <= 5.0:
+                every_point_list.append(lines_list[i*(atom_num+2):(i+1)*(atom_num+2)])
+            #print(i)
+            #print(every_point_list)
+            if length2 <= 1.58:
+                 break
+    with open(traj_dele ,'w') as fw:
+        for chunk in every_point_list:
+            fw.writelines(chunk)  
+
+
+# In[ ]:
+
+
+
+