loadScript ./j2s/core/package.js
loadScript ./j2s/core/corejmol.z.js
loadScript ./j2s/J/translation/PO.js
loadScript ./j2s/core/corescript.z.js
JSmol exec jmolApplet0 start applet null
Jmol JavaScript applet jmolApplet0__80906973606535__ initializing
Jmol getValue debug null
Jmol getValue logLevel null
Jmol getValue allowjavascript null
AppletRegistry.checkIn(jmolApplet0__80906973606535__)
vwrOptions:
{ "name":"jmolApplet0","applet":true,"documentBase":"https://katakago.sakura.ne.jp/soft/jsmol/sample02b.html","platform":"J.awtjs2d.Platform","fullName":"jmolApplet0__80906973606535__","codePath":"https://katakago.sakura.ne.jp/soft/jsmol/./j2s/","display":"jmolApplet0_canvas2d","signedApplet":"true","appletReadyCallback":"Jmol._readyCallback","statusListener":"[J.appletjs.Jmol object]","syncId":"80906973606535","bgcolor":"#FFFFFF" }
setting document base to "https://katakago.sakura.ne.jp/soft/jsmol/sample02b.html"
(C) 2015 Jmol Development
Jmol Version: 14.29.50 2019-08-01 14:38
java.vendor: Java2Script (HTML5)
java.version: 2019-06-08 00:17:46 (JSmol/j2s)
os.name: Mozilla/5.0 AppleWebKit/537.36 (KHTML, like Gecko; compatible; ClaudeBot/1.0; +claudebot@anthropic.com)
Access: ALL
memory: 0.0/0.0
processors available: 1
useCommandThread: false
appletId:jmolApplet0 (signed)
Jmol getValue emulate null
defaults = "Jmol"
Jmol getValue boxbgcolor null
Jmol getValue bgcolor #FFFFFF
backgroundColor = "#FFFFFF"
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
Jmol getValue script null
Jmol getValue loadInline null
Jmol getValue load null
Jmol applet jmolApplet0__80906973606535__ ready
script 1 started
FileManager.getAtomSetCollectionFromFile(https://katakago.sakura.ne.jp/soft/jsmol/acetoaldehyde.mgf)
FileManager opening url https://katakago.sakura.ne.jp/soft/jsmol/acetoaldehyde.mgf
The Resolver thinks MopacGraphf
loadScript ./j2s/J/adapter/readers/quantum/MopacGraphfReader.js
loadScript ./j2s/J/adapter/readers/quantum/MopacSlaterReader.js
loadScript ./j2s/J/adapter/readers/quantum/SlaterReader.js
loadScript ./j2s/J/adapter/readers/quantum/BasisFunctionReader.js
loadScript ./j2s/J/quantum/QS.js
loadScript ./j2s/J/quantum/SlaterData.js
16 molecular orbitals read in model 1
Time for openFile(https://katakago.sakura.ne.jp/soft/jsmol/acetoaldehyde.mgf): 5390 ms
reading 7 atoms
ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false
1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them.
Default Van der Waals type for model set to Babel
7 atoms created
ModelSet: autobonding; use autobond=false to not generate bonds automatically
Time for creating model: 9 ms
16 molecular orbitals in model 1.1
loadScript ./j2s/core/coresurface.z.js
loadScript ./j2s/J/shape/MeshCollection.js
loadScript ./j2s/J/shape/Mesh.js
loadScript ./j2s/J/render/MeshRenderer.js
loadScript ./j2s/J/shapesurface/MolecularOrbital.js
MO 9
Molecular orbital #9/16 PM6 EF PRECISE GRAPHF VECTORS BONDS DENSITY
loadScript ./j2s/J/jvxl/readers/IsoMOReader.js
7 atoms will be used in the surface calculation
Maximum number of voxels for index=0 exceeded (84) -- set to 80
isosurface resolution for axis 1 set to 9.432450976895666 points/Angstrom; 80 voxels
isosurface resolution for axis 2 set to 9.930992748473018 points/Angstrom; 72 voxels
isosurface resolution for axis 3 set to 9.88720647762093 points/Angstrom; 74 voxels
loadScript ./j2s/J/quantum/MOCalculation.js
loadScript ./j2s/J/quantum/QuantumCalculation.js
loadScript ./j2s/J/quantum/QMAtom.js
generating isosurface data for MO using cutoff 0.05
Normalizing AOs: standard slaters:true
QuantumCalculation:
origin = [-3.2, -3.5291361, -3.9002983]
steps = [0.10601698354430379, 0.10069486760563381, 0.10114080273972603]
origin(Bohr)= [-6.04709152, -6.66906530726121, -7.370456492312631]
steps(Bohr)= [0.20034200067710595, 0.19028471250173468, 0.1911274033041844]
counts= 80 72 74
Integrated density = 1.000069324150975
boundbox corners {-1.0512282029964974 -1.4821075889520605 -1.931409508724616} {3.30037616814991 1.228493765599119 1.578227188235243}
mo 9 integration 1.000069324150975 with cutoff=0.05