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setting document base to "https://jmol.sourceforge.net/demo/vibration.html"
(C) 2015 Jmol Development
Jmol Version: 16.2.15 2024-05-05 10:18
java.vendor: Java2Script (HTML5)
java.version: 2022-06-24 05:54:49 (JSmol/j2s)
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script 1 started
FileManager.getAtomSetCollectionFromFile(https://jmol.sourceforge.net/model/phenylnitrene.g94.out)
FileManager opening url https://jmol.sourceforge.net/model/phenylnitrene.g94.out
The Resolver thinks Gaussian
loadScript ../jmol/j2s/J/adapter/readers/quantum/GaussianReader.js
loadScript ../jmol/j2s/J/adapter/readers/quantum/MOReader.js
loadScript ../jmol/j2s/J/adapter/readers/quantum/BasisFunctionReader.js
loadScript ../jmol/j2s/J/quantum/QS.js
loadScript ../jmol/j2s/JU/Tensor.js
loadScript ../jmol/j2s/JU/Eigen.js
loadScript ../jmol/j2s/javajs/api/EigenInterface.js
loadScript ../jmol/j2s/JU/EigenSort.js
Orientation:ALL
0 model 1 step 0 equivalentAtomSet 1 calculation 1 scan point -1 Input orientation:
Energy for model 1 =
1 model 2 step 0 equivalentAtomSet 2 calculation 1 scan point -1 Standard orientation:
Energy for model 2 =
Energy for model 2 = -284.418325039
B1 251.6760 cm^-1
model 3: B1 251.6760 cm^-1
B2 306.9127 cm^-1
model 4: B2 306.9127 cm^-1
A2 496.9935 cm^-1
model 5: A2 496.9935 cm^-1
A1 554.8730 cm^-1
model 6: A1 554.8730 cm^-1
B1 560.1715 cm^-1
model 7: B1 560.1715 cm^-1
B2 671.5923 cm^-1
model 8: B2 671.5923 cm^-1
B1 761.6204 cm^-1
model 9: B1 761.6204 cm^-1
B1 815.6071 cm^-1
model 10: B1 815.6071 cm^-1
A1 885.2657 cm^-1
model 11: A1 885.2657 cm^-1
A2 906.3229 cm^-1
model 12: A2 906.3229 cm^-1
B1 954.3123 cm^-1
model 13: B1 954.3123 cm^-1
A1 1045.4868 cm^-1
model 14: A1 1045.4868 cm^-1
A2 1090.6792 cm^-1
model 15: A2 1090.6792 cm^-1
B1 1106.0149 cm^-1
model 16: B1 1106.0149 cm^-1
A1 1126.0255 cm^-1
model 17: A1 1126.0255 cm^-1
B2 1169.3482 cm^-1
model 18: B2 1169.3482 cm^-1
B2 1195.8327 cm^-1
model 19: B2 1195.8327 cm^-1
A1 1295.8197 cm^-1
model 20: A1 1295.8197 cm^-1
B2 1309.7455 cm^-1
model 21: B2 1309.7455 cm^-1
A1 1381.4084 cm^-1
model 22: A1 1381.4084 cm^-1
B2 1463.8493 cm^-1
model 23: B2 1463.8493 cm^-1
B2 1582.4009 cm^-1
model 24: B2 1582.4009 cm^-1
A1 1619.5605 cm^-1
model 25: A1 1619.5605 cm^-1
B2 1731.3209 cm^-1
model 26: B2 1731.3209 cm^-1
A1 1783.9488 cm^-1
model 27: A1 1783.9488 cm^-1
A1 3359.7554 cm^-1
model 28: A1 3359.7554 cm^-1
B2 3366.3644 cm^-1
model 29: B2 3366.3644 cm^-1
A1 3384.8139 cm^-1
model 30: A1 3384.8139 cm^-1
B2 3389.5252 cm^-1
model 31: B2 3389.5252 cm^-1
A1 3396.5785 cm^-1
model 32: A1 3396.5785 cm^-1
Mulliken charges found for Model 32
Molecular dipole for model 32 = {0, 0, -1.2917}
Use filter 'orientation:xxx' where 'xxx' is one of: input (includes z-matrix), standard, or ALL
Time for openFile(https://jmol.sourceforge.net/model/phenylnitrene.g94.out): 2254 ms
reading 384 atoms
ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false
32 models in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them.
Default Van der Waals type for model set to Babel
384 atoms created
ModelSet: autobonding; use autobond=false to not generate bonds automatically
Time for creating model: 20 ms
Orientation:ALL
B1 251.6760 cm^-1
model 3: B1 251.6760 cm^-1
B2 306.9127 cm^-1
model 4: B2 306.9127 cm^-1
A2 496.9935 cm^-1
model 5: A2 496.9935 cm^-1
A1 554.8730 cm^-1
model 6: A1 554.8730 cm^-1
B1 560.1715 cm^-1
model 7: B1 560.1715 cm^-1
B2 671.5923 cm^-1
model 8: B2 671.5923 cm^-1
B1 761.6204 cm^-1
model 9: B1 761.6204 cm^-1
B1 815.6071 cm^-1
model 10: B1 815.6071 cm^-1
A1 885.2657 cm^-1
model 11: A1 885.2657 cm^-1
A2 906.3229 cm^-1
model 12: A2 906.3229 cm^-1
B1 954.3123 cm^-1
model 13: B1 954.3123 cm^-1
A1 1045.4868 cm^-1
model 14: A1 1045.4868 cm^-1
A2 1090.6792 cm^-1
model 15: A2 1090.6792 cm^-1
B1 1106.0149 cm^-1
model 16: B1 1106.0149 cm^-1
A1 1126.0255 cm^-1
model 17: A1 1126.0255 cm^-1
B2 1169.3482 cm^-1
model 18: B2 1169.3482 cm^-1
B2 1195.8327 cm^-1
model 19: B2 1195.8327 cm^-1
A1 1295.8197 cm^-1
model 20: A1 1295.8197 cm^-1
B2 1309.7455 cm^-1
model 21: B2 1309.7455 cm^-1
A1 1381.4084 cm^-1
model 22: A1 1381.4084 cm^-1
B2 1463.8493 cm^-1
model 23: B2 1463.8493 cm^-1
B2 1582.4009 cm^-1
model 24: B2 1582.4009 cm^-1
A1 1619.5605 cm^-1
model 25: A1 1619.5605 cm^-1
B2 1731.3209 cm^-1
model 26: B2 1731.3209 cm^-1
A1 1783.9488 cm^-1
model 27: A1 1783.9488 cm^-1
A1 3359.7554 cm^-1
model 28: A1 3359.7554 cm^-1
B2 3366.3644 cm^-1
model 29: B2 3366.3644 cm^-1
A1 3384.8139 cm^-1
model 30: A1 3384.8139 cm^-1
B2 3389.5252 cm^-1
model 31: B2 3389.5252 cm^-1
A1 3396.5785 cm^-1
model 32: A1 3396.5785 cm^-1
Use filter 'orientation:xxx' where 'xxx' is one of: input (includes z-matrix), standard, or ALL
32 models
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