GENERAL INFO

Title: /AsMoW As01Mo02W07O34-2H-iso-3600
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115855
Program: ADF 2019
Author: Buils, Jordi
Formula: H2AsMo2O34W7
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( PBEc PBEx )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM
Temperature 298.150000 K
Pressure 1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: -7
Multiplicity: 1

Solvation input

Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 1.93000 Å
Dielectric Constant (EPSL) 78.39000
COSMO equation is solved iteratively- conjugate-gradient
Maximun of Iterations for Charges (NCIX) 1000
Criterion for Charge convergence (CCNV) 1.0E-08
Geometry-dependent empirical factor 0.00000

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.75
System 0.05
Elapsed 2.02

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.50
System 0.05
Elapsed 2.27

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.58
System 0.07
Elapsed 2.24

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.99
System 0.05
Elapsed 1.47

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.67
System 0.08
Elapsed 3.23

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -308.9232 eV
Kinetic Energy 358.3036 eV
Coulomb (Steric+OrbInt) Energy -36.8089 eV
XC Energy -347.3440 eV
Solvation -60.9815 eV
Total Bonding Energy -395.7540 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000059286
Orthogonalized Fragments: 0.00037506655525
SCF: 0.00025525432109

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

X Y Z Total
-20.79776930 1.61412196 -1.64492867 20.92506602

Quadrupole moment

XX YY ZZ XY XZ YZ
73.14926092 16.09798415 2.05255912 -37.28779179 -1.54025715 -35.86146913

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.604271 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.799 40.765 200.130 289.694
Internal Energy (kcal.mol-1): 0.889 0.889 115.110 116.887
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 187.549 193.510
G (kJ.mol-1 // kcal.mol-1) -38054.3 // -9095.2

QTAIM

Geometry in the CP search

Atom x y z
W 0.390528 -3.016085 -1.874045
W -0.441297 3.114865 1.754364
W 0.161478 -0.059540 -3.646046
W 2.444788 2.571934 -0.069837
W -0.045615 -0.120421 3.626610
W 0.434327 -3.038994 1.868075
W 3.064934 -0.661586 -1.834044
O 0.051373 0.189954 -5.375573
O 3.886774 3.570174 -0.044867
O -0.036832 0.127309 5.370125
O 0.553832 -0.747099 -1.365862
O -1.967490 -0.361548 -0.032982
O 0.156570 1.590501 0.012597
O 0.485241 -0.764372 1.408770
O -1.298486 -3.229667 1.640465
O 0.122147 1.754062 -2.956579
O -1.782805 -0.127065 3.216135
O 2.886598 1.271786 -1.368950
O -2.199282 2.198882 -1.729052
O 3.360705 -0.936701 -0.017262
O -2.165236 2.193836 1.808845
O 0.892492 -3.226686 -0.015998
O 0.133658 1.714053 2.964000
O -1.341531 -3.142215 -1.612928
O 2.851434 1.257614 1.265980
O -1.738254 -0.088931 -3.175116
O 2.069631 -0.065106 -3.456584
O -0.918679 4.457409 -2.735694
O 1.353362 3.514998 -1.287053
O 0.244888 -2.042329 3.572503
O 2.453063 -2.374218 -2.165280
O -0.967921 3.915131 0.084758
O 2.506453 -2.346280 2.075983
O 0.923381 -4.612216 2.501961
O 2.081029 -0.066289 3.484084
O 0.165113 -1.980250 -3.579286
O 1.402410 3.487520 1.363104
O 0.798401 -4.598347 -2.541281
O 4.690737 -0.694837 -2.490210
O -0.760422 4.452351 2.840841
O 4.689318 -0.598246 2.541110
Mo 3.033970 -0.582172 1.978229
Mo -0.647788 3.063718 -1.708652
As -0.346207 -0.093271 0.007723
H -2.115049 1.272988 2.198033
H -2.003942 0.596283 -2.501118

Total CPs

Type CP Number
3,-3 46
3,+1 31
3,-1 67
3,+3 9

CP type: (3,-3) Atom

CP # x y z rho
1 0.390528 -3.016085 -1.874045 0.4361415E+07
2 -0.441297 3.114865 1.754364 0.4361415E+07
3 0.161478 -0.059540 -3.646046 0.4361415E+07
4 2.444788 2.571934 -0.069837 0.4361415E+07
5 -0.045615 -0.120421 3.626610 0.4361415E+07
6 0.434327 -3.038994 1.868075 0.4361415E+07
7 3.064934 -0.661586 -1.834044 0.4361415E+07
8 0.051373 0.189954 -5.375573 0.3192553E+03
9 3.886774 3.570174 -0.044867 0.3192377E+03
10 -0.036832 0.127309 5.370125 0.3192203E+03
11 0.553832 -0.747099 -1.365862 0.3190060E+03
12 -1.967490 -0.361548 -0.032982 0.3192816E+03
13 0.156570 1.590501 0.012597 0.3190120E+03
14 0.485241 -0.764372 1.408770 0.3190100E+03
15 -1.298486 -3.229667 1.640465 0.3192641E+03
16 0.122147 1.754062 -2.956579 0.3189049E+03
17 -1.782805 -0.127065 3.216135 0.3191966E+03
18 2.886598 1.271786 -1.368950 0.3188760E+03
19 -2.199282 2.198882 -1.729052 0.3193389E+03
20 3.360705 -0.936701 -0.017262 0.3189317E+03
21 -2.165236 2.193836 1.808845 0.3187063E+03
22 0.892492 -3.226686 -0.015998 0.3188021E+03
23 0.133658 1.714053 2.964000 0.3188442E+03
24 -1.341531 -3.142215 -1.612928 0.3192753E+03
25 2.851434 1.257614 1.265980 0.3189211E+03
26 -1.738254 -0.088931 -3.175116 0.3187029E+03
27 2.069631 -0.065106 -3.456584 0.3189335E+03
28 -0.918679 4.457409 -2.735694 0.3193535E+03
29 1.353362 3.514998 -1.287053 0.3190112E+03
30 0.244888 -2.042329 3.572503 0.3189059E+03
31 2.453063 -2.374218 -2.165280 0.3190115E+03
32 -0.967921 3.915131 0.084758 0.3189781E+03
33 2.506453 -2.346280 2.075983 0.3191134E+03
34 0.923381 -4.612216 2.501961 0.3192076E+03
35 2.081029 -0.066289 3.484084 0.3190749E+03
36 0.165113 -1.980250 -3.579286 0.3189238E+03
37 1.402410 3.487520 1.363104 0.3189431E+03
38 0.798401 -4.598347 -2.541281 0.3192074E+03
39 4.690737 -0.694837 -2.490210 0.3192386E+03
40 -0.760422 4.452351 2.840841 0.3192511E+03
41 4.689318 -0.598246 2.541110 0.3193500E+03
42 3.033970 -0.582172 1.978229 0.1240651E+06
43 -0.647788 3.063718 -1.708652 0.1240649E+06
44 -0.346207 -0.093271 0.007723 0.4276109E+05
45 -2.115049 1.272988 2.198033 0.4387341E+00
46 -2.003942 0.596283 -2.501118 0.4423046E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
47 -1.883020 0.570948 -1.393759 0.7259965E-02 0.2583979E-01 0.6409125E-03 0.7259083E+00 -0.1735689E+01 0.5088186E-02 -0.3716426E-02 0.1371761E-02
50 -1.768397 0.293252 1.548769 0.6000499E-02 0.2105915E-01 0.4106817E-03 0.6483626E+00 -0.1652591E+01 0.4078773E-02 -0.2892759E-02 0.1186014E-02
51 -1.447481 1.065640 0.909357 0.7466423E-02 0.2702931E-01 0.7711986E-03 0.7271643E+00 -0.2069151E+01 0.5323832E-02 -0.3890338E-02 0.1433494E-02
52 -1.218499 1.212622 2.641463 0.1426210E-01 0.6570366E-01 0.3347930E-02 0.8796896E+00 -0.1414879E+01 0.1335889E-01 -0.1029187E-01 0.3067020E-02
54 -1.239816 1.297302 -2.549986 0.1331167E-01 0.6221780E-01 0.2876020E-02 0.8281065E+00 -0.1369422E+01 0.1251642E-01 -0.9478398E-02 0.3038026E-02
59 -1.444423 1.097800 -0.864426 0.7819160E-02 0.2813347E-01 0.8323462E-03 0.7544957E+00 -0.2015544E+01 0.5573352E-02 -0.4113337E-02 0.1460015E-02
61 -1.187340 -0.125906 -1.640103 0.7344286E-02 0.2706023E-01 0.7105194E-03 0.7066390E+00 -0.1770248E+01 0.5306781E-02 -0.3848504E-02 0.1458277E-02
62 1.347599 0.634279 0.885966 0.6532271E-02 0.2571327E-01 0.4941615E-03 0.6117344E+00 -0.1376974E+01 0.4940949E-02 -0.3453580E-02 0.1487369E-02
63 1.374692 0.693692 -0.872662 0.6460660E-02 0.2525809E-01 0.4598686E-03 0.6114217E+00 -0.1342139E+01 0.4853154E-02 -0.3391786E-02 0.1461368E-02
66 1.435342 -0.457642 2.288141 0.2153720E-01 0.8124888E-01 0.8837958E-02 0.1413984E+01 -0.3768986E+01 0.1832834E-01 -0.1634446E-01 0.1983881E-02
68 0.095355 0.900995 -1.564021 0.7994442E-02 0.3118775E-01 0.7233797E-03 0.7062243E+00 -0.1368813E+01 0.6115690E-02 -0.4434442E-02 0.1681248E-02
72 1.427004 1.727089 -1.979733 0.5703115E-02 0.2382109E-01 0.6157156E-03 0.5266293E+00 -0.2293973E+01 0.4492886E-02 -0.3030498E-02 0.1462388E-02
76 -0.420515 2.722887 -0.160282 0.2725089E-01 0.1066251E+00 0.1519150E-01 0.1594857E+01 -0.3426057E+01 0.2485634E-01 -0.2305640E-01 0.1799935E-02
77 1.652485 -0.727615 0.075091 0.5567083E-02 0.2138110E-01 0.3405051E-03 0.5635892E+00 -0.1372504E+01 0.4065606E-02 -0.2785938E-02 0.1279668E-02
78 0.470190 -1.710276 0.018589 0.9584771E-02 0.3860443E-01 0.1139704E-02 0.7719910E+00 -0.1397441E+01 0.7675833E-02 -0.5700558E-02 0.1975275E-02
80 0.082609 0.884454 1.571724 0.8351112E-02 0.3306795E-01 0.8111708E-03 0.7163299E+00 -0.1367468E+01 0.6498307E-02 -0.4729626E-02 0.1768681E-02
84 0.314752 -1.352153 2.484727 0.3101737E-01 0.1267020E+00 0.2336919E-01 0.1665346E+01 -0.7467765E+01 0.2990879E-01 -0.2814207E-01 0.1766720E-02
86 0.333882 -1.315469 -2.465911 0.2926879E-01 0.1175351E+00 0.1997786E-01 0.1629747E+01 -0.6395746E+01 0.2757053E-01 -0.2575729E-01 0.1813240E-02
90 1.464194 -1.576415 -1.736082 0.2512643E-01 0.9963216E-01 0.1436937E-01 0.1490842E+01 -0.7340468E+01 0.2279435E-01 -0.2068066E-01 0.2113689E-02
101 1.442698 1.579398 2.007825 0.5673589E-02 0.2331779E-01 0.6975927E-03 0.5333621E+00 -0.1663359E+02 0.4404500E-02 -0.2979551E-02 0.1424948E-02
107 0.935115 2.470904 0.566125 0.2511408E-01 0.9513090E-01 0.1179209E-01 0.1560104E+01 -0.3128290E+01 0.2203907E-01 -0.2029542E-01 0.1743654E-02
111 2.099082 -2.054068 0.132369 0.4535239E-02 0.1833337E-01 0.3841119E-03 0.4670585E+00 -0.2950159E+01 0.3412343E-02 -0.2241343E-02 0.1170999E-02
113 1.514305 1.328248 -2.227696 0.5786560E-02 0.2392768E-01 0.6877585E-03 0.5371308E+00 -0.3748579E+01 0.4523459E-02 -0.3064998E-02 0.1458461E-02
116 1.520537 1.245860 2.228072 0.5568233E-02 0.2321235E-01 0.5824943E-03 0.5193056E+00 -0.2263889E+01 0.4370988E-02 -0.2938888E-02 0.1432100E-02
118 0.521112 3.397995 0.020918 0.1198819E-01 0.5536893E-01 0.1735193E-02 0.7815134E+00 -0.1112143E+01 0.1103114E-01 -0.8220041E-02 0.2811096E-02
121 0.589385 2.549403 -0.735601 0.2520214E-01 0.9812583E-01 0.1307256E-01 0.1521337E+01 -0.3857155E+01 0.2257441E-01 -0.2061736E-01 0.1957050E-02
122 1.494404 -0.457054 -2.243085 0.2348359E-01 0.8703656E-01 0.9656750E-02 0.1524705E+01 -0.2890311E+01 0.2003547E-01 -0.1831180E-01 0.1723670E-02
123 1.443548 -1.421327 -2.867176 0.1201769E-01 0.5577413E-01 0.1803125E-02 0.7790205E+00 -0.1134985E+01 0.1110607E-01 -0.8268610E-02 0.2837461E-02
125 1.635593 -1.306048 1.732222 0.2291018E-01 0.8738346E-01 0.1035625E-01 0.1457353E+01 -0.4018905E+01 0.1987010E-01 -0.1789433E-01 0.1975767E-02
126 1.487398 -1.428742 2.882322 0.1157436E-01 0.5307326E-01 0.1684721E-02 0.7689516E+00 -0.1162793E+01 0.1054599E-01 -0.7823669E-02 0.2722323E-02
135 3.007849 0.521443 -0.040080 0.1235335E-01 0.6131392E-01 0.2532640E-02 0.7419286E+00 -0.1269661E+01 0.1211443E-01 -0.8900373E-02 0.3214054E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
48 -1.910773 0.928806 -0.942232 0.8425155E-02 0.3071784E-01 0.1558554E-02 0.7825625E+00 0.3266992E+00 0.6121249E-02 -0.4563038E-02 0.1558210E-02
49 -1.880222 0.876646 0.988290 0.7933919E-02 0.2912502E-01 0.1331902E-02 0.7467235E+00 0.2703890E+00 0.5760351E-02 -0.4239447E-02 0.1520904E-02
53 -2.048776 1.157996 -2.254553 0.3608164E-01 0.1106537E+00 0.5326181E-01 0.2453528E+01 0.1300882E-01 0.2975445E-01 -0.3184547E-01 -0.2091025E-02
55 -1.776985 0.003156 -1.559031 0.8360162E-02 0.3090390E-01 0.1562771E-02 0.7678758E+00 0.3286074E+00 0.6139415E-02 -0.4552855E-02 0.1586560E-02
56 -1.982095 0.811910 2.553496 0.3891701E-01 0.1139411E+00 0.6122065E-01 0.2702912E+01 0.1255042E-01 0.3182238E-01 -0.3515948E-01 -0.3337105E-02
57 -2.124556 1.480055 2.110535 0.3142992E+00 -0.1576491E+01 0.5443390E+01 -0.6350783E+01 0.4917970E-02 0.1544161E+00 -0.7029550E+00 -0.5485388E+00
58 -1.942529 0.442451 -2.652322 0.3175660E+00 -0.1602973E+01 0.5582203E+01 -0.6354433E+01 0.5017907E-02 0.1572539E+00 -0.7152512E+00 -0.5579973E+00
60 -0.839120 -0.057750 -3.375140 0.1403162E+00 0.5348337E+00 0.1016208E+01 0.4881735E+01 0.1109870E+00 0.1979271E+00 -0.2621458E+00 -0.6421871E-01
64 0.084759 -0.408740 -0.651923 0.1595151E+00 0.3766843E+00 0.8406400E+00 0.8582992E+01 0.6174726E-02 0.1974923E+00 -0.3008135E+00 -0.1033212E+00
65 -1.136937 -0.223831 -0.012320 0.2086571E+00 0.6069024E+00 0.1750653E+01 0.8334566E+01 0.2365772E-02 0.3119116E+00 -0.4720975E+00 -0.1601860E+00
67 -0.979680 -0.121293 3.400951 0.2153969E+00 0.8310877E+00 0.2563027E+01 0.6417493E+01 0.1736210E-01 0.3607438E+00 -0.5137156E+00 -0.1529718E+00
70 1.515490 -2.658675 1.970961 0.7669745E-01 0.3060229E+00 0.2728249E+00 0.3117650E+01 0.9184287E-02 0.9075685E-01 -0.1050080E+00 -0.1425111E-01
71 -0.544724 -3.081892 -1.734328 0.2314747E+00 0.8976082E+00 0.3005859E+01 0.6699344E+01 0.1043979E-01 0.4001591E+00 -0.5759162E+00 -0.1757571E+00
75 -0.791730 3.808548 -2.255648 0.2186583E+00 0.8063718E+00 0.2552903E+01 0.6781947E+01 0.1467066E-01 0.3622608E+00 -0.5229286E+00 -0.1606678E+00
79 -0.244257 2.286564 -0.833649 0.4517332E-01 0.1755887E+00 0.7858755E-01 0.2248639E+01 0.8975063E-02 0.4571628E-01 -0.4753537E-01 -0.1819095E-02
81 -1.341655 2.604302 1.788803 0.1412912E+00 0.5366463E+00 0.1028434E+01 0.4921719E+01 0.1137250E+00 0.1994920E+00 -0.2648224E+00 -0.6533039E-01
83 -0.501284 -3.139955 1.745945 0.2304307E+00 0.8897644E+00 0.2966060E+01 0.6707676E+01 0.9742974E-02 0.3969712E+00 -0.5715014E+00 -0.1745301E+00
85 1.448055 1.552333 2.024081 0.5673705E-02 0.2320147E-01 0.7144801E-03 0.5360546E+00 0.1625583E+02 0.4385130E-02 -0.2969893E-02 0.1415237E-02
87 -0.245636 2.362972 -2.354341 0.1243534E+00 0.5057226E+00 0.8137405E+00 0.4221466E+01 0.1047826E-01 0.1732409E+00 -0.2200511E+00 -0.4681024E-01
88 -0.146351 2.306262 0.866520 0.4866866E-01 0.1864131E+00 0.8936511E-01 0.2398202E+01 0.1780683E-01 0.4969619E-01 -0.5278911E-01 -0.3092921E-02
89 -0.145795 2.356851 2.387385 0.1410300E+00 0.5860813E+00 0.1102549E+01 0.4492703E+01 0.1437795E-01 0.2073923E+00 -0.2682642E+00 -0.6087196E-01
91 0.446203 -1.864577 1.606677 0.5727900E-01 0.2199211E+00 0.1331139E+00 0.2666891E+01 0.1890169E-01 0.6109125E-01 -0.6720223E-01 -0.6110978E-02
92 0.051141 -0.417231 0.681092 0.1614724E+00 0.3854528E+00 0.8725352E+00 0.8559977E+01 0.3788447E-02 0.2017199E+00 -0.3070767E+00 -0.1053567E+00
93 0.212242 -0.435283 2.469549 0.5097719E-01 0.1957973E+00 0.1006491E+00 0.2466605E+01 0.1677263E-01 0.5275598E-01 -0.5656265E-01 -0.3806668E-02
94 -0.040081 0.012450 4.567556 0.2290362E+00 0.8537072E+00 0.2847495E+01 0.6920611E+01 0.1383193E-01 0.3884585E+00 -0.5634902E+00 -0.1750317E+00
95 0.102157 0.074562 -4.580038 0.2351687E+00 0.8686510E+00 0.2991786E+01 0.7107773E+01 0.3202930E-02 0.4020324E+00 -0.5869021E+00 -0.1848697E+00
96 0.343872 -0.397998 -2.459496 0.4610971E-01 0.1760890E+00 0.7806221E-01 0.2320250E+01 0.2121425E-01 0.4637195E-01 -0.4872164E-01 -0.2349690E-02
98 0.129046 0.898676 -3.264053 0.1403528E+00 0.5804468E+00 0.1083176E+01 0.4500067E+01 0.1344706E-01 0.2055765E+00 -0.2660414E+00 -0.6046483E-01
99 -0.105136 0.715924 0.011610 0.1631642E+00 0.3921918E+00 0.8993235E+00 0.8560309E+01 0.5986267E-02 0.2052521E+00 -0.3124562E+00 -0.1072041E+00
100 0.046271 0.848343 3.262129 0.1340941E+00 0.5516959E+00 0.9843772E+00 0.4387960E+01 0.1071949E-01 0.1928168E+00 -0.2477096E+00 -0.5489281E-01
102 0.336448 -2.494460 2.759732 0.1297711E+00 0.4968594E+00 0.8574728E+00 0.4613276E+01 0.3634444E-01 0.1783161E+00 -0.2324174E+00 -0.5410129E-01
103 0.276437 -2.452210 -2.764515 0.1219051E+00 0.4674350E+00 0.7483640E+00 0.4418364E+01 0.2864015E-01 0.1639599E+00 -0.2110611E+00 -0.4710117E-01
104 0.460033 -1.844904 -1.590104 0.5631149E-01 0.2141621E+00 0.1266511E+00 0.2661944E+01 0.1839544E-01 0.5944733E-01 -0.6535414E-01 -0.5906808E-02
106 1.485449 1.456535 -2.145613 0.5800589E-02 0.2346274E-01 0.7771548E-03 0.5499897E+00 0.3353984E+01 0.4448134E-02 -0.3030584E-02 0.1417551E-02
108 0.699772 -3.886862 2.211185 0.2266393E+00 0.8473340E+00 0.2790875E+01 0.6851472E+01 0.2092859E-01 0.3831176E+00 -0.5544016E+00 -0.1712841E+00
109 0.612208 -3.868950 -2.235227 0.2268348E+00 0.8467475E+00 0.2792410E+01 0.6866075E+01 0.2109843E-01 0.3833676E+00 -0.5550483E+00 -0.1716807E+00
110 0.647839 -3.116482 -0.882952 0.1412364E+00 0.5823707E+00 0.1104088E+01 0.4532364E+01 0.3881242E-02 0.2070416E+00 -0.2684906E+00 -0.6144894E-01
112 1.175051 -0.066271 -3.526200 0.1516420E+00 0.6115082E+00 0.1252612E+01 0.4859332E+01 0.5024067E-01 0.2257314E+00 -0.2985858E+00 -0.7285436E-01
115 1.071001 -0.095516 3.533602 0.8919166E-01 0.3576656E+00 0.3849964E+00 0.3430386E+01 0.5085687E-02 0.1107331E+00 -0.1320497E+00 -0.2131667E-01
120 1.272960 2.044395 -0.028654 0.3799066E-01 0.1433207E+00 0.4839458E-01 0.2064266E+01 0.4804152E-01 0.3621394E-01 -0.3659772E-01 -0.3837778E-03
124 1.468107 -2.663043 -2.019708 0.7958904E-01 0.3203003E+00 0.2986300E+00 0.3168190E+01 0.8917501E-02 0.9566557E-01 -0.1112561E+00 -0.1559049E-01
127 1.727738 -0.679157 1.680756 0.2722353E-01 0.1072777E+00 0.2306662E-01 0.1582502E+01 0.1044073E+00 0.2495325E-01 -0.2308708E-01 0.1866174E-02
128 1.774020 -0.700059 -1.579207 0.3303998E-01 0.1222751E+00 0.3336186E-01 0.1917233E+01 0.7242433E-01 0.3014709E-01 -0.2972541E-01 0.4216795E-03
129 1.848641 3.063654 -0.715517 0.1656299E+00 0.6481061E+00 0.1477965E+01 0.5311269E+01 0.4235188E-01 0.2514454E+00 -0.3408643E+00 -0.8941890E-01
130 0.401777 3.283234 -1.476112 0.9331071E-01 0.3780503E+00 0.4277234E+00 0.3499044E+01 0.1763031E-01 0.1181257E+00 -0.1417387E+00 -0.2361308E-01
131 1.880311 3.042401 0.686518 0.1255142E+00 0.4954275E+00 0.8160722E+00 0.4376440E+01 0.1673490E-01 0.1729133E+00 -0.2219697E+00 -0.4905641E-01
132 2.721359 -1.573347 -2.007640 0.1828291E+00 0.7050266E+00 0.1809309E+01 0.5756385E+01 0.4589703E-01 0.2866046E+00 -0.3969526E+00 -0.1103480E+00
133 2.737794 -1.514289 2.020443 0.1736899E+00 0.6593885E+00 0.1583777E+01 0.5650620E+01 0.4916088E-01 0.2651462E+00 -0.3654452E+00 -0.1002990E+00
134 2.522456 -0.343004 -2.681039 0.1252430E+00 0.4961424E+00 0.8150752E+00 0.4354408E+01 0.9633051E-02 0.1727073E+00 -0.2213790E+00 -0.4867172E-01
136 2.651176 1.860821 0.634607 0.1486361E+00 0.6252474E+00 0.1250405E+01 0.4596585E+01 0.1022696E-01 0.2239580E+00 -0.2916042E+00 -0.6764617E-01
137 2.926911 0.380080 1.589370 0.1192257E+00 0.4967441E+00 0.7572691E+00 0.4006487E+01 0.1367088E-01 0.1657156E+00 -0.2072452E+00 -0.4152961E-01
138 2.673244 1.865755 -0.753124 0.1591991E+00 0.6616072E+00 0.1441236E+01 0.4870580E+01 0.2246489E-01 0.2445350E+00 -0.3236682E+00 -0.7913318E-01
139 3.192397 -0.758222 0.928857 0.9950048E-01 0.4180124E+00 0.5162563E+00 0.3522081E+01 0.9384327E-02 0.1310135E+00 -0.1575238E+00 -0.2651036E-01
140 2.960602 0.358905 -1.577809 0.1216801E+00 0.5091463E+00 0.8070451E+00 0.4043928E+01 0.1513625E-01 0.1706474E+00 -0.2140081E+00 -0.4336077E-01
141 3.210416 -0.796421 -0.857989 0.1714905E+00 0.7141541E+00 0.1687733E+01 0.5107651E+01 0.2757411E-01 0.2710111E+00 -0.3634836E+00 -0.9247255E-01
142 2.513251 -0.308186 2.765992 0.1678659E+00 0.6489880E+00 0.1494740E+01 0.5423928E+01 0.5443749E-01 0.2548340E+00 -0.3474210E+00 -0.9258701E-01
143 3.223098 3.111572 -0.056228 0.2334643E+00 0.8509087E+00 0.2916185E+01 0.7168545E+01 0.5468370E-02 0.3959755E+00 -0.5792238E+00 -0.1832483E+00
144 -1.471018 2.596509 -1.717693 0.2057733E+00 0.7963643E+00 0.2315859E+01 0.6206065E+01 0.1989701E-01 0.3386561E+00 -0.4782211E+00 -0.1395650E+00
145 -0.613504 3.837368 2.340373 0.2341972E+00 0.8689398E+00 0.2975783E+01 0.7056557E+01 0.3250125E-02 0.4003118E+00 -0.5833886E+00 -0.1830768E+00
146 -0.804793 3.493325 -0.758295 0.1143714E+00 0.4370265E+00 0.6402597E+00 0.4249143E+01 0.3623787E-01 0.1502122E+00 -0.1911679E+00 -0.4095562E-01
147 -0.717646 3.523230 0.857520 0.1498777E+00 0.5894534E+00 0.1198874E+01 0.4943776E+01 0.5568115E-01 0.2196641E+00 -0.2919649E+00 -0.7230079E-01
148 0.162832 -1.080430 -3.590175 0.1508918E+00 0.5935578E+00 0.1214391E+01 0.4965079E+01 0.5884670E-01 0.2217205E+00 -0.2950516E+00 -0.7333107E-01
149 0.112346 -1.139209 3.578325 0.1428186E+00 0.5528202E+00 0.1065043E+01 0.4864114E+01 0.5091793E-01 0.2041776E+00 -0.2701501E+00 -0.6597251E-01
150 0.540232 3.297597 1.534815 0.1504269E+00 0.6069193E+00 0.1231652E+01 0.4830865E+01 0.5355193E-01 0.2233176E+00 -0.2949054E+00 -0.7158779E-01
151 3.943018 -0.680018 -2.188928 0.2338104E+00 0.8457941E+00 0.2907603E+01 0.7229722E+01 0.2929638E-02 0.3957514E+00 -0.5800542E+00 -0.1843028E+00
152 3.917618 -0.591126 2.279050 0.2211459E+00 0.7865057E+00 0.2539419E+01 0.7085588E+01 0.4402651E-02 0.3632866E+00 -0.5299468E+00 -0.1666602E+00
153 0.668204 -3.126834 0.864326 0.1368662E+00 0.5671240E+00 0.1036016E+01 0.4416675E+01 0.3064219E-02 0.1988874E+00 -0.2559938E+00 -0.5710643E-01

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
69 -0.910552 0.755574 -1.638355 0.4942045E-02 0.1856875E-01 0.1390904E-03 0.5321184E+00 -0.2590156E+00 0.3506491E-02 -0.2370794E-02 0.1135697E-02
73 -0.974464 0.704378 1.647199 0.4908724E-02 0.1848352E-01 0.1497103E-03 0.5285785E+00 -0.5067769E+00 0.3487670E-02 -0.2354459E-02 0.1133210E-02
74 1.741488 0.208419 0.013814 0.3608469E-02 0.1408319E-01 0.7452071E-04 0.4153845E+00 -0.3359720E+00 0.2590946E-02 -0.1661094E-02 0.9298518E-03
82 0.494665 3.246627 0.014808 0.1194432E-01 0.5449661E-01 0.1345685E-02 0.7891861E+00 -0.8380285E+00 0.1087477E-01 -0.8125381E-02 0.2749385E-02
97 1.100318 1.076871 -1.582139 0.4244216E-02 0.1728585E-01 0.1186384E-03 0.4435251E+00 -0.2443991E+00 0.3200422E-02 -0.2079380E-02 0.1121042E-02
105 1.654351 -1.569069 0.079564 0.3812410E-02 0.1563216E-01 0.1106130E-03 0.4101350E+00 -0.2547431E+00 0.2872498E-02 -0.1836955E-02 0.1035543E-02
114 1.105212 1.018944 1.604989 0.4297549E-02 0.1760406E-01 0.1279204E-03 0.4446673E+00 -0.3124900E+00 0.3260174E-02 -0.2119334E-02 0.1140840E-02
117 1.360761 -1.350561 -2.707482 0.1193144E-01 0.5456021E-01 0.1307141E-02 0.7868494E+00 -0.7894525E+00 0.1088215E-01 -0.8124240E-02 0.2757906E-02
119 1.379169 -1.336470 2.697181 0.1142916E-01 0.5168162E-01 0.1137659E-02 0.7732159E+00 -0.7269521E+00 0.1027865E-01 -0.7636889E-02 0.2641758E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 104 1 13 2.330926 2.332195 30
2 110 1 24 1.936146 1.936534 27
3 71 1 26 1.756166 1.756197 25
4 124 1 33 2.179648 2.180143 27
5 103 1 39 2.007888 2.008479 26
6 109 1 41 1.764970 1.764990 24
7 95 2 5 1.750895 1.750905 24
8 88 3 15 2.390582 2.392285 33
9 81 3 23 1.955308 1.956373 28
10 89 3 25 1.938057 1.938616 27
11 147 3 34 1.924926 1.925445 23
12 150 3 40 1.921253 1.921740 23
13 145 3 43 1.752467 1.752476 23
14 127 4 16 2.617919 2.619319 29
15 139 4 22 2.052908 2.053453 25
16 137 4 27 1.981269 1.982005 25
17 133 4 35 1.843884 1.844425 22
18 142 4 38 1.855217 1.855693 23
19 152 4 44 1.748506 1.748534 21
20 96 5 13 2.413693 2.415258 31
21 98 5 18 1.940635 1.941239 27
22 60 5 28 1.957452 1.958615 27
23 112 5 29 1.917544 1.918096 27
24 148 5 39 1.921873 1.922423 23
25 143 6 8 1.753975 1.753982 21
26 120 6 15 2.491174 2.492904 30
27 138 6 20 1.890312 1.890741 25
28 136 6 27 1.917604 1.918114 25
29 129 6 31 1.887378 1.887832 25
30 131 6 40 1.994535 1.995040 26
31 94 7 9 1.761049 1.761071 27
32 93 7 16 2.369661 2.371215 32
33 67 7 19 1.785038 1.785105 25
34 100 7 25 1.958695 1.959038 28
35 149 7 32 1.944492 1.945023 23
36 115 7 38 2.132101 2.132624 30
37 91 10 16 2.321090 2.322521 30
38 83 10 17 1.758068 1.758090 24
39 153 10 24 1.948043 1.948398 23
40 102 10 32 1.983508 1.984067 27
41 70 10 35 2.194718 2.195264 28
42 108 10 37 1.765224 1.765244 24
43 128 11 13 2.555806 2.557296 29
44 140 11 20 1.996507 1.996859 23
45 141 11 22 1.861147 1.861592 22
46 134 11 29 1.994757 1.995299 27
47 132 11 33 1.848571 1.848952 24
48 151 11 42 1.753538 1.753553 23
49 79 12 15 2.404175 2.405517 31
50 87 12 18 1.966042 1.966517 26
51 144 12 21 1.776370 1.776592 22
52 75 12 30 1.752304 1.752337 26
53 130 12 31 2.094278 2.094988 27
54 146 12 34 2.010898 2.011576 23
55 64 13 36 1.767567 1.767589 25
56 48 14 21 3.079965 3.108891 36
57 49 14 23 3.156171 3.206708 36
58 55 14 28 3.162258 3.293559 37
59 65 14 36 1.643833 1.643840 23
60 99 15 36 1.757242 1.757279 26
61 92 16 36 1.761992 1.762026 25
62 106 18 20 3.224182 3.227547 35
63 56 19 45 1.762687 1.767834 27
64 53 21 46 1.789572 1.797940 28
65 57 23 45 1.000973 1.001053 20
66 85 25 27 3.236961 3.247797 35
67 58 28 46 0.997187 0.997272 20

Timing

Factor
Cpu 181906.44
System 638.09
Elapsed 183784.04


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