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loadScript jsmol/j2s/core/corejmol.z.js
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loadScript jsmol/j2s/core/corescript.z.js
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Jmol JavaScript applet jmolApplet0__071263072182632__ initializing
Jmol getValue debug null
Jmol getValue logLevel null
Jmol getValue allowjavascript null
AppletRegistry.checkIn(jmolApplet0__071263072182632__)
vwrOptions:
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setting document base to "file:///Users/Shared/P-Chem_Documents/KE_PM/O2/O2.html"
(C) 2015 Jmol Development
Jmol Version: 14.31.24 2021-01-13 21:13
java.vendor: Java2Script (HTML5)
java.version: 2020-12-12 18:52:48 (JSmol/j2s)
os.name: Mozilla/5.0 (Macintosh; Intel Mac OS X 10.14; rv:60.0) Gecko/20100101 Firefox/60.0 SeaMonkey/2.53.5.1
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processors available: 1
useCommandThread: false
appletId:jmolApplet0 (signed)
Jmol getValue emulate null
defaults = "Jmol"
Jmol getValue boxbgcolor null
Jmol getValue bgcolor white
backgroundColor = "white"
Jmol getValue ANIMFRAMECallback null
Jmol getValue APPLETREADYCallback Jmol._readyCallback
APPLETREADYCallback = "Jmol._readyCallback"
StatusManager callback set for APPLETREADYCallback f=Jmol._readyCallback cb=APPLETREADY
Jmol getValue ATOMMOVEDCallback null
Jmol getValue AUDIOCallback null
Jmol getValue CLICKCallback null
Jmol getValue DRAGDROPCallback null
Jmol getValue ECHOCallback null
Jmol getValue ERRORCallback null
Jmol getValue EVALCallback null
Jmol getValue HOVERCallback null
Jmol getValue IMAGECallback null
Jmol getValue LOADSTRUCTCallback null
Jmol getValue MEASURECallback null
Jmol getValue MESSAGECallback null
Jmol getValue MINIMIZATIONCallback null
Jmol getValue SERVICECallback null
Jmol getValue PICKCallback null
Jmol getValue RESIZECallback null
Jmol getValue SCRIPTCallback null
Jmol getValue SYNCCallback null
Jmol getValue STRUCTUREMODIFIEDCallback null
Jmol getValue doTranslate null
language=en_US
Jmol getValue popupMenu null
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Jmol getValue loadInline null
Jmol getValue load null
Jmol applet jmolApplet0__071263072182632__ ready
script 1 started
FileManager opening url file:/Users/Shared/P-Chem_Documents/KE_PM/O2/O2_MolecularSurface.spt
Viewer cachePut cache://localLOAD_O2(CCT).log.gz
Viewer cachePut file:/Users/Shared/P-Chem_Documents/KE_PM/O2/O2(CCT).log.gz
FileManager.getAtomSetCollectionFromFile(file:/Users/Shared/P-Chem_Documents/KE_PM/O2/O2(CCT).log.gz)
loadScript jsmol/j2s/core/corezip.z.js
The Resolver thinks GamessUS
loadScript jsmol/j2s/J/adapter/readers/quantum/GamessUSReader.js
loadScript jsmol/j2s/J/adapter/readers/quantum/GamessReader.js
loadScript jsmol/j2s/J/adapter/readers/quantum/MOReader.js
loadScript jsmol/j2s/J/adapter/readers/quantum/BasisFunctionReader.js
loadScript jsmol/j2s/J/quantum/QS.js
* *
1 ELECTRON INTEGRALS
...... END OF ONE-ELECTRON INTEGRALS ......
60 molecular orbitals read in model 2
60 molecular orbitals read in model 2
Energy for model 2 = -149.6771259199
Molecular dipole for model 2 = {0, 0, 0}
19 molecular orbitals read in model 7
Energy for model 7 = -149.6796465999
Molecular dipole for model 7 = {0, 0, 0}
Time for openFile(file:/Users/Shared/P-Chem_Documents/KE_PM/O2/O2(CCT).log.gz): 229 ms
reading 14 atoms
ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false
7 models in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them.
Default Van der Waals type for model set to Babel
14 atoms created
ModelSet: autobonding; use autobond=false to not generate bonds automatically
Time for creating model: 30 ms
7 models
60 molecular orbitals in model 1.2
19 molecular orbitals in model 1.7
loadScript jsmol/j2s/core/coresurface.z.js
loadScript jsmol/j2s/J/shape/MeshCollection.js
loadScript jsmol/j2s/J/shape/Mesh.js
loadScript jsmol/j2s/J/render/MeshRenderer.js
molecular surface with radius 1.4
2 atoms will be used in the surface calculation
isosurface resolution for axis 1 set to 3.8470968258126526 points/Angstrom; 21 voxels
isosurface resolution for axis 2 set to 3.9603960396039604 points/Angstrom; 17 voxels
isosurface resolution for axis 3 set to 3.9603960396039604 points/Angstrom; 17 voxels
1 edges
0 faces
boundbox
corners {-2.099362702 -1.5188353830066001 -1.5188353830066001}
{2.0993627020000005 1.5188353830066008 1.5188353830066008}
loadScript jsmol/j2s/J/thread/SpinThread.js
Script completed
Jmol script terminated
spinFPS is set too fast (30) -- can't keep up!
script 2 started
FileManager opening url file:/Users/Shared/P-Chem_Documents/KE_PM/O2/O2_MolecularSurface.spt
FileManager.getAtomSetCollectionFromFile(file:/Users/Shared/P-Chem_Documents/KE_PM/O2/O2(CCT).log.gz)
The Resolver thinks GamessUS
* *
1 ELECTRON INTEGRALS
...... END OF ONE-ELECTRON INTEGRALS ......
60 molecular orbitals read in model 2
60 molecular orbitals read in model 2
Energy for model 2 = -149.6771259199
Molecular dipole for model 2 = {0, 0, 0}
19 molecular orbitals read in model 7
Energy for model 7 = -149.6796465999
Molecular dipole for model 7 = {0, 0, 0}
Time for openFile(file:/Users/Shared/P-Chem_Documents/KE_PM/O2/O2(CCT).log.gz): 165 ms
reading 14 atoms
ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false
7 models in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them.
Default Van der Waals type for model set to Babel
14 atoms created
ModelSet: autobonding; use autobond=false to not generate bonds automatically
Time for creating model: 11 ms
7 models
60 molecular orbitals in model 1.2
19 molecular orbitals in model 1.7
molecular surface with radius 1.4
2 atoms will be used in the surface calculation
isosurface resolution for axis 1 set to 3.8470968258126526 points/Angstrom; 21 voxels
isosurface resolution for axis 2 set to 3.9603960396039604 points/Angstrom; 17 voxels
isosurface resolution for axis 3 set to 3.9603960396039604 points/Angstrom; 17 voxels
1 edges
0 faces
boundbox
corners {-2.099362702 -1.5188353830066001 -1.5188353830066001}
{2.0993627020000005 1.5188353830066008 1.5188353830066008}
Script completed
Jmol script terminated
spinFPS is set too fast (30) -- can't keep up!
script 3 started
FileManager opening url file:/Users/Shared/P-Chem_Documents/KE_PM/O2/O2_bondlength.spt
FileManager.getAtomSetCollectionFromFile(file:/Users/Shared/P-Chem_Documents/KE_PM/O2/O2(CCT).log.gz)
The Resolver thinks GamessUS
* *
1 ELECTRON INTEGRALS
...... END OF ONE-ELECTRON INTEGRALS ......
60 molecular orbitals read in model 2
60 molecular orbitals read in model 2
Energy for model 2 = -149.6771259199
Molecular dipole for model 2 = {0, 0, 0}
19 molecular orbitals read in model 7
Energy for model 7 = -149.6796465999
Molecular dipole for model 7 = {0, 0, 0}
Time for openFile(file:/Users/Shared/P-Chem_Documents/KE_PM/O2/O2(CCT).log.gz): 151 ms
reading 14 atoms
ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false
7 models in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them.
Default Van der Waals type for model set to Babel
14 atoms created
ModelSet: autobonding; use autobond=false to not generate bonds automatically
Time for creating model: 7 ms
7 models
60 molecular orbitals in model 1.2
19 molecular orbitals in model 1.7
loadScript jsmol/j2s/core/corescriptcmd.z.js
loadScript jsmol/j2s/core/coretext.z.js
measurement[0] = [O2/7 #2, O1/7 #1, 0.116 nm]
Script completed
Jmol script terminated
script 4 started
FileManager opening url file:/Users/Shared/P-Chem_Documents/KE_PM/O2/O2_HOMO.spt
FileManager.getAtomSetCollectionFromFile(file:/Users/Shared/P-Chem_Documents/KE_PM/O2/O2(CCT).log.gz)
The Resolver thinks GamessUS
* *
1 ELECTRON INTEGRALS
...... END OF ONE-ELECTRON INTEGRALS ......
60 molecular orbitals read in model 2
60 molecular orbitals read in model 2
Energy for model 2 = -149.6771259199
Molecular dipole for model 2 = {0, 0, 0}
19 molecular orbitals read in model 7
Energy for model 7 = -149.6796465999
Molecular dipole for model 7 = {0, 0, 0}
Time for openFile(file:/Users/Shared/P-Chem_Documents/KE_PM/O2/O2(CCT).log.gz): 142 ms
reading 14 atoms
ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false
7 models in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them.
Default Van der Waals type for model set to Babel
14 atoms created
ModelSet: autobonding; use autobond=false to not generate bonds automatically
Time for creating model: 6 ms
7 models
60 molecular orbitals in model 1.2
19 molecular orbitals in model 1.7
loadScript jsmol/j2s/J/shapesurface/MolecularOrbital.js
Molecular orbital #9/19 cc-pVTZ UHF OPTIMIZE
loadScript jsmol/j2s/J/jvxl/readers/IsoMOReader.js
2 atoms will be used in the surface calculation
isosurface resolution for axis 1 set to 9.862857105307638 points/Angstrom; 72 voxels
isosurface resolution for axis 2 set to 9.933774834437086 points/Angstrom; 61 voxels
isosurface resolution for axis 3 set to 9.933774834437086 points/Angstrom; 61 voxels
loadScript jsmol/j2s/J/quantum/MOCalculation.js
loadScript jsmol/j2s/J/quantum/QuantumCalculation.js
loadScript jsmol/j2s/J/quantum/QMAtom.js
generating isosurface data for MO using cutoff 0.05
Normalizing AOs: standard slaters:false
QuantumCalculation:
origin = [-3.599362702, -3.02, -3.02]
steps = [0.10139049864788732, 0.10066666666666667, 0.10066666666666667]
origin(Bohr)= [-6.801773647708902, -5.706942622, -5.706942622]
steps(Bohr)= [0.19159925768194092, 0.19023142073333335, 0.19023142073333335]
counts= 72 61 61
calculation type: cc-pVTZ UHF OPTIMIZE OK.
loadScript jsmol/j2s/J/quantum/mo/DataAdderF.js
loadScript jsmol/j2s/J/quantum/mo/DataAdder.js
Integrated density = 1.0026250862670862
boundbox
corners {-1.4732554889295468 -0.8492485417847194 -1.2279637705973758}
{1.4732554889295515 0.8492485417847195 1.2279637705973754}
mo 9 integration 1.0026250862670862 with cutoff=0.05
Script completed
Jmol script terminated
loadScript jsmol/j2s/J/rendersurface/MolecularOrbitalRenderer.js
spinFPS is set too fast (30) -- can't keep up!
script 5 started
FileManager opening url file:/Users/Shared/P-Chem_Documents/KE_PM/O2/O2_LUMO.spt
FileManager.getAtomSetCollectionFromFile(file:/Users/Shared/P-Chem_Documents/KE_PM/O2/O2(CCT).log.gz)
The Resolver thinks GamessUS
* *
1 ELECTRON INTEGRALS
...... END OF ONE-ELECTRON INTEGRALS ......
60 molecular orbitals read in model 2
60 molecular orbitals read in model 2
Energy for model 2 = -149.6771259199
Molecular dipole for model 2 = {0, 0, 0}
19 molecular orbitals read in model 7
Energy for model 7 = -149.6796465999
Molecular dipole for model 7 = {0, 0, 0}
Time for openFile(file:/Users/Shared/P-Chem_Documents/KE_PM/O2/O2(CCT).log.gz): 158 ms
reading 14 atoms
ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false
7 models in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them.
Default Van der Waals type for model set to Babel
14 atoms created
ModelSet: autobonding; use autobond=false to not generate bonds automatically
Time for creating model: 10 ms
7 models
60 molecular orbitals in model 1.2
19 molecular orbitals in model 1.7
Molecular orbital #10/19 cc-pVTZ UHF OPTIMIZE
2 atoms will be used in the surface calculation
isosurface resolution for axis 1 set to 9.862857105307638 points/Angstrom; 72 voxels
isosurface resolution for axis 2 set to 9.933774834437086 points/Angstrom; 61 voxels
isosurface resolution for axis 3 set to 9.933774834437086 points/Angstrom; 61 voxels
generating isosurface data for MO using cutoff 0.05
Normalizing AOs: standard slaters:false
QuantumCalculation:
origin = [-3.599362702, -3.02, -3.02]
steps = [0.10139049864788732, 0.10066666666666667, 0.10066666666666667]
origin(Bohr)= [-6.801773647708902, -5.706942622, -5.706942622]
steps(Bohr)= [0.19159925768194092, 0.19023142073333335, 0.19023142073333335]
counts= 72 61 61
calculation type: cc-pVTZ UHF OPTIMIZE OK.
Integrated density = 1.022511899816133
boundbox
corners {-2.6053790974575306 -1.307032415787615 -1.3070366250448004}
{2.6053790974575337 1.3070324157876148 1.3070366250448}
mo 10 integration 1.022511899816133 with cutoff=0.05
Script completed
Jmol script terminated
spinFPS is set too fast (30) -- can't keep up!
script 6 started
FileManager opening url file:/Users/Shared/P-Chem_Documents/KE_PM/O2/O2_VibrationalFreq.spt
Viewer cachePut cache://localLOAD_O2(vibrational_freq).log.gz
Viewer cachePut file:/Users/Shared/P-Chem_Documents/KE_PM/O2/O2(vibrational_freq).log.gz
FileManager.getAtomSetCollectionFromFile(file:/Users/Shared/P-Chem_Documents/KE_PM/O2/O2(vibrational_freq).log.gz)
The Resolver thinks GamessUS
* *
1 ELECTRON INTEGRALS
...... END OF ONE-ELECTRON INTEGRALS ......
60 molecular orbitals read in model 1
60 molecular orbitals read in model 1
Energy for model 1 = -149.6796465997
Molecular dipole for model 1 = {0, 0, 0}
0.010000000000000002 cm^-1
0 cm^-1
0 cm^-1
11.53 cm^-1
11.53 cm^-1
1970.63 cm^-1
Time for openFile(file:/Users/Shared/P-Chem_Documents/KE_PM/O2/O2(vibrational_freq).log.gz): 156 ms
reading 12 atoms
ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false
6 models in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them.
Default Van der Waals type for model set to Babel
12 atoms created
ModelSet: autobonding; use autobond=false to not generate bonds automatically
Time for creating model: 9 ms
6 models
60 molecular orbitals in model 1.1
loadScript jsmol/j2s/J/thread/VibrationThread.js
Script completed
Jmol script terminated
script 7 started
FileManager opening url file:/Users/Shared/P-Chem_Documents/KE_PM/O2/O2_bondlength.spt
FileManager.getAtomSetCollectionFromFile(file:/Users/Shared/P-Chem_Documents/KE_PM/O2/O2(CCT).log.gz)
The Resolver thinks GamessUS
* *
1 ELECTRON INTEGRALS
...... END OF ONE-ELECTRON INTEGRALS ......
60 molecular orbitals read in model 2
60 molecular orbitals read in model 2
Energy for model 2 = -149.6771259199
Molecular dipole for model 2 = {0, 0, 0}
19 molecular orbitals read in model 7
Energy for model 7 = -149.6796465999
Molecular dipole for model 7 = {0, 0, 0}
Time for openFile(file:/Users/Shared/P-Chem_Documents/KE_PM/O2/O2(CCT).log.gz): 145 ms
reading 14 atoms
ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false
7 models in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them.
Default Van der Waals type for model set to Babel
14 atoms created
ModelSet: autobonding; use autobond=false to not generate bonds automatically
Time for creating model: 8 ms
7 models
60 molecular orbitals in model 1.2
19 molecular orbitals in model 1.7
measurement[0] = [O2/7 #2, O1/7 #1, 0.116 nm]
Script completed
Jmol script terminated
script 8 started
FileManager opening url file:/Users/Shared/P-Chem_Documents/KE_PM/O2/O2_HOMO.spt
FileManager.getAtomSetCollectionFromFile(file:/Users/Shared/P-Chem_Documents/KE_PM/O2/O2(CCT).log.gz)
The Resolver thinks GamessUS
* *
1 ELECTRON INTEGRALS
...... END OF ONE-ELECTRON INTEGRALS ......
60 molecular orbitals read in model 2
60 molecular orbitals read in model 2
Energy for model 2 = -149.6771259199
Molecular dipole for model 2 = {0, 0, 0}
19 molecular orbitals read in model 7
Energy for model 7 = -149.6796465999
Molecular dipole for model 7 = {0, 0, 0}
Time for openFile(file:/Users/Shared/P-Chem_Documents/KE_PM/O2/O2(CCT).log.gz): 136 ms
reading 14 atoms
ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false
7 models in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them.
Default Van der Waals type for model set to Babel
14 atoms created
ModelSet: autobonding; use autobond=false to not generate bonds automatically
Time for creating model: 10 ms
7 models
60 molecular orbitals in model 1.2
19 molecular orbitals in model 1.7
Molecular orbital #9/19 cc-pVTZ UHF OPTIMIZE
2 atoms will be used in the surface calculation
isosurface resolution for axis 1 set to 9.862857105307638 points/Angstrom; 72 voxels
isosurface resolution for axis 2 set to 9.933774834437086 points/Angstrom; 61 voxels
isosurface resolution for axis 3 set to 9.933774834437086 points/Angstrom; 61 voxels
generating isosurface data for MO using cutoff 0.05
Normalizing AOs: standard slaters:false
QuantumCalculation:
origin = [-3.599362702, -3.02, -3.02]
steps = [0.10139049864788732, 0.10066666666666667, 0.10066666666666667]
origin(Bohr)= [-6.801773647708902, -5.706942622, -5.706942622]
steps(Bohr)= [0.19159925768194092, 0.19023142073333335, 0.19023142073333335]
counts= 72 61 61
calculation type: cc-pVTZ UHF OPTIMIZE OK.
Integrated density = 1.0026250862670862
boundbox
corners {-1.4732554889295468 -0.8492485417847194 -1.2279637705973758}
{1.4732554889295515 0.8492485417847195 1.2279637705973754}
mo 9 integration 1.0026250862670862 with cutoff=0.05
Script completed
Jmol script terminated
spinFPS is set too fast (30) -- can't keep up!
script 9 started
FileManager opening url file:/Users/Shared/P-Chem_Documents/KE_PM/O2/O2_LUMO.spt
FileManager.getAtomSetCollectionFromFile(file:/Users/Shared/P-Chem_Documents/KE_PM/O2/O2(CCT).log.gz)
The Resolver thinks GamessUS
* *
1 ELECTRON INTEGRALS
...... END OF ONE-ELECTRON INTEGRALS ......
60 molecular orbitals read in model 2
60 molecular orbitals read in model 2
Energy for model 2 = -149.6771259199
Molecular dipole for model 2 = {0, 0, 0}
19 molecular orbitals read in model 7
Energy for model 7 = -149.6796465999
Molecular dipole for model 7 = {0, 0, 0}
Time for openFile(file:/Users/Shared/P-Chem_Documents/KE_PM/O2/O2(CCT).log.gz): 119 ms
reading 14 atoms
ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false
7 models in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them.
Default Van der Waals type for model set to Babel
14 atoms created
ModelSet: autobonding; use autobond=false to not generate bonds automatically
Time for creating model: 8 ms
7 models
60 molecular orbitals in model 1.2
19 molecular orbitals in model 1.7
Molecular orbital #10/19 cc-pVTZ UHF OPTIMIZE
2 atoms will be used in the surface calculation
isosurface resolution for axis 1 set to 9.862857105307638 points/Angstrom; 72 voxels
isosurface resolution for axis 2 set to 9.933774834437086 points/Angstrom; 61 voxels
isosurface resolution for axis 3 set to 9.933774834437086 points/Angstrom; 61 voxels
generating isosurface data for MO using cutoff 0.05
Normalizing AOs: standard slaters:false
QuantumCalculation:
origin = [-3.599362702, -3.02, -3.02]
steps = [0.10139049864788732, 0.10066666666666667, 0.10066666666666667]
origin(Bohr)= [-6.801773647708902, -5.706942622, -5.706942622]
steps(Bohr)= [0.19159925768194092, 0.19023142073333335, 0.19023142073333335]
counts= 72 61 61
calculation type: cc-pVTZ UHF OPTIMIZE OK.
Integrated density = 1.022511899816133
boundbox
corners {-2.6053790974575306 -1.307032415787615 -1.3070366250448004}
{2.6053790974575337 1.3070324157876148 1.3070366250448}
mo 10 integration 1.022511899816133 with cutoff=0.05
Script completed
Jmol script terminated
spinFPS is set too fast (30) -- can't keep up!
