loading... ../j2s/core/package.js
loading... ../j2s/core/core.z.js -- required by ClazzNode
Jmol JavaScript applet jmolApplet0_object__786238310484278__ initializing
Jmol getValue debug null
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setting document base to "https://katakago.sakura.ne.jp/cc/moview/a1-2-1/a0027.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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starting HoverWatcher_1
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Jmol getValue APPLETREADYCallback Jmol._readyCallback
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Jmol applet jmolApplet0_object__786238310484278__ ready
loading... ../j2s/core/corescript.z.js
starting QueueThread0_2
script 1 started
loading... ../j2s/core/corestate.z.js
FileManager.getAtomSetCollectionFromFile(a0027.mgf)
starting HoverWatcher_3
FileManager opening 1 https://katakago.sakura.ne.jp/cc/moview/a1-2-1/a0027.mgf
The Resolver thinks MopacGraphf
loading... ../j2s/J/adapter/readers/quantum/MopacGraphfReader.js
loading... ../j2s/J/adapter/readers/quantum/MopacSlaterReader.js -- required by J.adapter.readers.quantum.MopacGraphfReader
loading... ../j2s/J/adapter/readers/quantum/SlaterReader.js -- required by J.adapter.readers.quantum.MopacSlaterReader
loading... ../j2s/J/adapter/readers/quantum/BasisFunctionReader.js -- required by J.adapter.readers.quantum.SlaterReader
loading... ../j2s/J/quantum/SlaterData.js
SlaterReader 0: 0 0 0 0 1 2.047558 1
SlaterReader 1: 0 1 0 0 0 1.7028409999999998 1
SlaterReader 2: 0 0 1 0 0 1.7028409999999998 1
SlaterReader 3: 0 0 0 1 0 1.7028409999999998 1
SlaterReader 4: 1 0 0 0 0 1.268641 1
SlaterReader 5: 2 0 0 0 0 1.268641 1
SlaterReader 6: 3 0 0 0 1 2.047558 1
SlaterReader 7: 3 1 0 0 0 1.7028409999999998 1
SlaterReader 8: 3 0 1 0 0 1.7028409999999998 1
SlaterReader 9: 3 0 0 1 0 1.7028409999999998 1
SlaterReader 10: 4 0 0 0 0 1.268641 1
SlaterReader 11: 5 0 0 0 1 2.047558 1
SlaterReader 12: 5 1 0 0 0 1.7028409999999998 1
SlaterReader 13: 5 0 1 0 0 1.7028409999999998 1
SlaterReader 14: 5 0 0 1 0 1.7028409999999998 1
SlaterReader 15: 6 0 0 0 1 2.047558 1
SlaterReader 16: 6 1 0 0 0 1.7028409999999998 1
SlaterReader 17: 6 0 1 0 0 1.7028409999999998 1
SlaterReader 18: 6 0 0 1 0 1.7028409999999998 1
SlaterReader 19: 7 0 0 0 1 2.047558 1
SlaterReader 20: 7 1 0 0 0 1.7028409999999998 1
SlaterReader 21: 7 0 1 0 0 1.7028409999999998 1
SlaterReader 22: 7 0 0 1 0 1.7028409999999998 1
SlaterReader 23: 8 0 0 0 1 2.047558 1
SlaterReader 24: 8 1 0 0 0 1.7028409999999998 1
SlaterReader 25: 8 0 1 0 0 1.7028409999999998 1
SlaterReader 26: 8 0 0 1 0 1.7028409999999998 1
SlaterReader 27: 9 0 0 0 1 2.047558 1
SlaterReader 28: 9 1 0 0 0 1.7028409999999998 1
SlaterReader 29: 9 0 1 0 0 1.7028409999999998 1
SlaterReader 30: 9 0 0 1 0 1.7028409999999998 1
SlaterReader 31: 10 0 0 0 1 2.047558 1
SlaterReader 32: 10 1 0 0 0 1.7028409999999998 1
SlaterReader 33: 10 0 1 0 0 1.7028409999999998 1
SlaterReader 34: 10 0 0 1 0 1.7028409999999998 1
SlaterReader 35: 11 0 0 0 1 2.047558 1
SlaterReader 36: 11 1 0 0 0 1.7028409999999998 1
SlaterReader 37: 11 0 1 0 0 1.7028409999999998 1
SlaterReader 38: 11 0 0 1 0 1.7028409999999998 1
SlaterReader 39: 12 0 0 0 1 2.047558 1
SlaterReader 40: 12 1 0 0 0 1.7028409999999998 1
SlaterReader 41: 12 0 1 0 0 1.7028409999999998 1
SlaterReader 42: 12 0 0 1 0 1.7028409999999998 1
SlaterReader 43: 13 0 0 0 1 2.047558 1
SlaterReader 44: 13 1 0 0 0 1.7028409999999998 1
SlaterReader 45: 13 0 1 0 0 1.7028409999999998 1
SlaterReader 46: 13 0 0 1 0 1.7028409999999998 1
SlaterReader 47: 14 0 0 0 1 2.047558 1
SlaterReader 48: 14 1 0 0 0 1.7028409999999998 1
SlaterReader 49: 14 0 1 0 0 1.7028409999999998 1
SlaterReader 50: 14 0 0 1 0 1.7028409999999998 1
SlaterReader 51: 15 0 0 0 1 2.047558 1
SlaterReader 52: 15 1 0 0 0 1.7028409999999998 1
SlaterReader 53: 15 0 1 0 0 1.7028409999999998 1
SlaterReader 54: 15 0 0 1 0 1.7028409999999998 1
SlaterReader 55: 16 0 0 0 1 2.047558 1
SlaterReader 56: 16 1 0 0 0 1.7028409999999998 1
SlaterReader 57: 16 0 1 0 0 1.7028409999999998 1
SlaterReader 58: 16 0 0 1 0 1.7028409999999998 1
SlaterReader 59: 17 0 0 0 1 2.047558 1
SlaterReader 60: 17 1 0 0 0 1.7028409999999998 1
SlaterReader 61: 17 0 1 0 0 1.7028409999999998 1
SlaterReader 62: 17 0 0 1 0 1.7028409999999998 1
SlaterReader 63: 18 0 0 0 1 2.047558 1
SlaterReader 64: 18 1 0 0 0 1.7028409999999998 1
SlaterReader 65: 18 0 1 0 0 1.7028409999999998 1
SlaterReader 66: 18 0 0 1 0 1.7028409999999998 1
SlaterReader 67: 19 0 0 0 1 2.047558 1
SlaterReader 68: 19 1 0 0 0 1.7028409999999998 1
SlaterReader 69: 19 0 1 0 0 1.7028409999999998 1
SlaterReader 70: 19 0 0 1 0 1.7028409999999998 1
SlaterReader 71: 20 0 0 0 1 2.047558 1
SlaterReader 72: 20 1 0 0 0 1.7028409999999998 1
SlaterReader 73: 20 0 1 0 0 1.7028409999999998 1
SlaterReader 74: 20 0 0 1 0 1.7028409999999998 1
SlaterReader 75: 21 0 0 0 1 2.047558 1
SlaterReader 76: 21 1 0 0 0 1.7028409999999998 1
SlaterReader 77: 21 0 1 0 0 1.7028409999999998 1
SlaterReader 78: 21 0 0 1 0 1.7028409999999998 1
SlaterReader 79: 22 0 0 0 1 2.047558 1
SlaterReader 80: 22 1 0 0 0 1.7028409999999998 1
SlaterReader 81: 22 0 1 0 0 1.7028409999999998 1
SlaterReader 82: 22 0 0 1 0 1.7028409999999998 1
SlaterReader 83: 23 0 0 0 1 2.047558 1
SlaterReader 84: 23 1 0 0 0 1.7028409999999998 1
SlaterReader 85: 23 0 1 0 0 1.7028409999999998 1
SlaterReader 86: 23 0 0 1 0 1.7028409999999998 1
SlaterReader 87: 24 0 0 0 0 1.268641 1
SlaterReader 88: 25 0 0 0 0 1.268641 1
SlaterReader 89: 26 0 0 0 0 1.268641 1
SlaterReader 90: 27 0 0 0 0 1.268641 1
SlaterReader 91: 28 0 0 0 0 1.268641 1
SlaterReader 92: 29 0 0 0 0 1.268641 1
SlaterReader 93: 30 0 0 0 0 1.268641 1
SlaterReader 94: 31 0 0 0 0 1.268641 1
SlaterReader 95: 32 0 0 0 0 1.268641 1
SlaterReader 96: 33 0 0 0 0 1.268641 1
SlaterReader 97: 34 0 0 0 0 1.268641 1
SlaterReader 98: 35 0 0 0 0 1.268641 1
SlaterReader 99: 36 0 0 0 0 1.268641 1
SlaterReader 100: 37 0 0 0 0 1.268641 1
SlaterReader 101: 38 0 0 0 0 1.268641 1
SlaterReader 102: 39 0 0 0 0 1.268641 1
SlaterReader 103: 40 0 0 0 0 1.268641 1
SlaterReader 104: 41 0 0 0 0 1.268641 1
SlaterReader 105: 42 0 0 0 0 1.268641 1
SlaterReader 106: 43 0 0 0 0 1.268641 1
SlaterReader 107: 44 0 0 0 0 1.268641 1
SlaterReader 108: 45 0 0 0 0 1.268641 1
SlaterReader 109: 46 0 0 0 0 1.268641 1
SlaterReader 110: 47 0 0 0 0 1.268641 1
SlaterReader 111: 48 0 0 0 0 1.268641 1
SlaterReader 112: 49 0 0 0 0 1.268641 1
SlaterReader 113: 50 0 0 0 0 1.268641 1
SlaterReader 114: 51 0 0 0 0 1.268641 1
SlaterReader 115: 52 0 0 0 0 1.268641 1
SlaterReader 116: 53 0 0 0 0 1.268641 1
SlaterReader 117: 54 0 0 0 0 1.268641 1
SlaterReader 118: 55 0 0 0 0 1.268641 1
SlaterReader 119: 56 0 0 0 0 1.268641 1
SlaterReader 120: 57 0 0 0 0 1.268641 1
SlaterReader 121: 58 0 0 0 0 1.268641 1
SlaterReader 122: 59 0 0 0 0 1.268641 1
SlaterReader 123: 60 0 0 0 0 1.268641 1
SlaterReader 124: 61 0 0 0 0 1.268641 1
SlaterReader 125: 62 0 0 0 0 1.268641 1
126 molecular orbitals read in model 1
Time for openFile(a0027.mgf): 2548 ms
reading 63 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
63 atoms created
ModelSet: autobonding; use autobond=false to not generate bonds automatically
126 molecular orbitals in model 1.1
loading... ../j2s/core/corescript2.z.js
loading... ../j2s/J/shapesurface/MolecularOrbital.js
loading... ../j2s/core/coresurface.z.js -- required by J.shapesurface.MolecularOrbital
loading... ../j2s/J/shape/MeshCollection.js -- required by J.shapesurface.Isosurface
loading... ../j2s/J/shape/Mesh.js -- required by J.shapesurface.IsosurfaceMesh
loading... ../j2s/J/util/TriangleData.js -- required by J.jvxl.calc.MarchingCubes
loading... ../j2s/J/api/Triangulator.js -- required by J.util.TriangleData
loading... ../j2s/J/render/MeshRenderer.js -- required by J.rendersurface.IsosurfaceRenderer
MO 63
Molecular orbital #63/126 PM6 EF PRECISE GNORM=0.05 NOINTER GRAPHF VECTORS
loading... ../j2s/J/jvxl/readers/IsoMOReader.js
Using surface reader [J.jvxl.readers.IsoMOReader object]
63 atoms will be used in the surface calculation
Maximum number of voxels for index=0 exceeded (281) -- set to 80
isosurface resolution for axis 1 set to 2.814551526384912 points/Angstrom; 80 voxels
Maximum number of voxels for index=1 exceeded (179) -- set to 80
isosurface resolution for axis 2 set to 4.430476143944173 points/Angstrom; 80 voxels
Maximum number of voxels for index=2 exceeded (158) -- set to 80
isosurface resolution for axis 3 set to 5.028815654776975 points/Angstrom; 80 voxels
loading... ../j2s/J/quantum/MOCalculation.js
loading... ../j2s/J/api/MOCalculationInterface.js -- required by J.quantum.MOCalculation
loading... ../j2s/J/quantum/QuantumCalculation.js -- required by J.quantum.MOCalculation
loading... ../j2s/J/quantum/QMAtom.js
generating isosurface data for MO using cutoff 0.05
Normalizing AOs: true slaters:true
QuantumCalculation:
origin = [-24.3886569, -14.2360098, -3.6590256]
steps = [0.3552963911392405, 0.22570937468354435, 0.19885397848101263]
origin(Bohr)= [-46.08763760130609, -26.90201691881778, -6.91451958663216]
steps(Bohr)= [0.6714093106077201, 0.42652663926042617, 0.37577756468462314]
counts= 80 80 80
Integrated density = 0.9982436482808699
boundbox corners {-3.258939029017442 -2.5276307472087356 -1.5663182600284682} {0.9182684262937166 0.8745983275292166 1.5457919817875867}