loading... ../j2s/core/package.js
loading... ../j2s/core/core.z.js -- required by ClazzNode
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setting document base to "https://katakago.sakura.ne.jp/cc/vib/a40/a0001.htm"
(C) 2012 Jmol Development
Jmol Version: 14.0.8 2014-02-14 13:28:
java.vendor: j2s
java.version: JSmol 14.1.8 2/10/2014 10:07:04 AM
os.name: j2s
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loading... ../j2s/core/corescript.z.js
starting QueueThread0_2
script 1 started
loading... ../j2s/core/corestate.z.js
FileManager.getAtomSetCollectionFromFile(a0001.log)
starting HoverWatcher_3
FileManager opening 1 https://katakago.sakura.ne.jp/cc/vib/a40/a0001.log
The Resolver thinks Gaussian
loading... ../j2s/J/adapter/readers/quantum/GaussianReader.js
loading... ../j2s/J/adapter/readers/quantum/MOReader.js -- required by J.adapter.readers.quantum.GaussianReader
loading... ../j2s/J/adapter/readers/quantum/BasisFunctionReader.js -- required by J.adapter.readers.quantum.MOReader
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 =
25 slater shells read
66 gaussian primitives read
Energy for model 2 = -548.214591580
0 gaussian energy -88.80862
1 gaussian energy -14.37366
2 gaussian energy -14.37365
3 gaussian energy -10.30722
4 gaussian energy -7.87123
0 gaussian energy -5.83706
1 gaussian energy -5.83025
2 gaussian energy -5.82745
3 gaussian energy -0.98277
4 gaussian energy -0.89467
0 gaussian energy -0.72237
1 gaussian energy -0.61934
2 gaussian energy -0.56423
3 gaussian energy -0.54673
4 gaussian energy -0.4899
0 gaussian energy -0.409
1 gaussian energy -0.35923
2 gaussian energy -0.28297
3 gaussian energy -0.20864
4 gaussian energy -0.20039
0 gaussian energy 0.00945
1 gaussian energy 0.04335
2 gaussian energy 0.08301
3 gaussian energy 0.0952
4 gaussian energy 0.14118
0 gaussian energy 0.1505
1 gaussian energy 0.28244
2 gaussian energy 0.28743
3 gaussian energy 0.3328
4 gaussian energy 0.41386
0 gaussian energy 0.43752
1 gaussian energy 0.45459
2 gaussian energy 0.53671
3 gaussian energy 0.57028
4 gaussian energy 0.57959
0 gaussian energy 0.62763
1 gaussian energy 0.69671
2 gaussian energy 0.70171
3 gaussian energy 0.70515
4 gaussian energy 0.80969
0 gaussian energy 0.85332
1 gaussian energy 0.85401
2 gaussian energy 0.85491
3 gaussian energy 0.89451
4 gaussian energy 0.90226
0 gaussian energy 0.91353
1 gaussian energy 0.92321
2 gaussian energy 1.01541
3 gaussian energy 1.0934
4 gaussian energy 1.20849
0 gaussian energy 1.25636
1 gaussian energy 1.33339
2 gaussian energy 1.36593
3 gaussian energy 1.4877
4 gaussian energy 1.53789
0 gaussian energy 1.64055
1 gaussian energy 1.70396
2 gaussian energy 1.87149
3 gaussian energy 1.99851
4 gaussian energy 2.00517
0 gaussian energy 2.25271
1 gaussian energy 2.28687
2 gaussian energy 2.30279
3 gaussian energy 2.39707
4 gaussian energy 2.43443
0 gaussian energy 2.54977
1 gaussian energy 2.75556
2 gaussian energy 2.89775
3 gaussian energy 3.75986
4 gaussian energy 3.77029
0 gaussian energy 3.99255
1 gaussian energy 4.25309
72 molecular orbitals read in model 2
0 molecular orbitals read
Mulliken charges found for Model 2
Molecular dipole for model 2 = (5.7542, 0, 0.0001)
Energy for model 2 = -548.210423461
Mulliken charges found for Model 2
Molecular dipole for model 2 = (5.4579, 0, 0.0001)
Energy for model 2 = -548.218979194
Mulliken charges found for Model 2
Molecular dipole for model 2 = (6.0484, 0, 0.0001)
Energy for model 2 = -548.214664721
Mulliken charges found for Model 2
Molecular dipole for model 2 = (5.7543, -0.1968, 0.0001)
Energy for model 2 = -548.214664723
Mulliken charges found for Model 2
Molecular dipole for model 2 = (5.7543, 0.1968, 0.0001)
Energy for model 2 = -548.214625468
Mulliken charges found for Model 2
Molecular dipole for model 2 = (5.7542, 0, -0.0913)
Energy for model 2 = -548.214625630
Mulliken charges found for Model 2
Molecular dipole for model 2 = (5.7543, 0, 0.09150000000000001)
model 3: A -320.9190 cm^-1
model 4: A -112.7996 cm^-1
model 5: A 397.7601 cm^-1
model 6: A 415.3436 cm^-1
model 7: A 458.0456 cm^-1
model 8: A 597.9343 cm^-1
model 9: A 639.0897 cm^-1
model 10: A 760.7698 cm^-1
model 11: A 1039.9088 cm^-1
model 12: A 1071.7753 cm^-1
model 13: A 1417.8110 cm^-1
model 14: A 1469.1586 cm^-1
model 15: A 1648.3769 cm^-1
model 16: A 1676.8454 cm^-1
model 17: A 3581.6630 cm^-1
model 18: A 3592.1786 cm^-1
model 19: A 3726.1379 cm^-1
model 20: A 3727.4963 cm^-1
Time for openFile(a0001.log): 2901 ms
reading 160 atoms
ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false
20 models in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them.
Default Van der Waals type for model set to Babel
160 atoms created
ModelSet: autobonding; use autobond=false to not generate bonds automatically
model 3: A -320.9190 cm^-1
model 4: A -112.7996 cm^-1
model 5: A 397.7601 cm^-1
model 6: A 415.3436 cm^-1
model 7: A 458.0456 cm^-1
model 8: A 597.9343 cm^-1
model 9: A 639.0897 cm^-1
model 10: A 760.7698 cm^-1
model 11: A 1039.9088 cm^-1
model 12: A 1071.7753 cm^-1
model 13: A 1417.8110 cm^-1
model 14: A 1469.1586 cm^-1
model 15: A 1648.3769 cm^-1
model 16: A 1676.8454 cm^-1
model 17: A 3581.6630 cm^-1
model 18: A 3592.1786 cm^-1
model 19: A 3726.1379 cm^-1
model 20: A 3727.4963 cm^-1
20 models
72 molecular orbitals in model 1.2
Script completed
Jmol script terminated