GENERAL INFO

Title: /AsTaW As01Ta04W05O34-2H-iso-23130
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114792
Program: ADF 2019
Author: Buils, Jordi
Formula: H2AsO34Ta4W5
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: -11
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 0.77
System 0.04
Elapsed 1.89

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.48
System 0.06
Elapsed 1.89

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.69
System 0.07
Elapsed 3.46

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.97
System 0.06
Elapsed 1.67

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.68
System 0.08
Elapsed 3.16

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -298.7896 eV
Kinetic Energy 359.5617 eV
Coulomb (Steric+OrbInt) Energy 64.1038 eV
XC Energy -386.0673 eV
Solvation -150.1056 eV
Total Bonding Energy -411.2969 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000052217
Orthogonalized Fragments: 0.00035525834645
SCF: 0.00025483199056

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
-36.98178388 -10.18975172 -13.17677580 40.55996548

Quadrupole moment

XX YY ZZ XY XZ YZ
104.96912870 27.47392731 -1.12278648 -44.58264650 -20.75458816 -60.38648220

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.464984 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.018 41.030 209.097 299.144
Internal Energy (kcal.mol-1): 0.889 0.889 112.880 114.658
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 190.755 196.716
G (kJ.mol-1 // kcal.mol-1) -39575.1 // -9458.7

QTAIM

Geometry in the CP search

Atom x y z
W 0.490736 -3.057724 -1.858655
W 0.006734 -0.127481 -3.647246
W 0.427597 -3.031117 1.947777
W 3.046036 -0.573065 -1.915274
W -0.467772 3.147708 -1.755690
O 0.001576 0.137516 -5.410347
O 3.941571 3.677838 -0.034004
O 0.011195 0.119939 5.533014
O 0.540383 -0.760945 -1.408575
O -1.930898 -0.373561 -0.055434
O 0.157683 1.615558 -0.003685
O 0.545326 -0.725503 1.391189
O -1.296511 -3.126589 1.503186
O 0.114544 1.697919 -2.971410
O -1.824846 -0.039925 3.245920
O 2.880419 1.243437 -1.358784
O -2.191804 2.155508 -1.848244
O 3.361968 -0.984152 -0.070440
O -2.283093 2.215655 1.842181
O 0.900778 -3.265103 -0.021556
O 0.132084 1.843618 3.119715
O -1.271889 -3.217247 -1.694247
O 3.014419 1.287082 1.367675
O -1.757848 -0.159340 -3.258602
O 2.061703 -0.096466 -3.501091
O -0.841325 4.438559 -2.917396
O 1.349233 3.537917 -1.452583
O 0.128543 -2.092672 3.593937
O 2.472928 -2.371685 -2.160208
O -1.045955 3.933054 -0.151013
O 2.395764 -2.485223 2.095821
O 0.733612 -4.692487 2.536258
O 2.119637 -0.133329 3.564328
O 0.227423 -2.053059 -3.599997
O 1.352810 3.621244 1.303721
O 0.936155 -4.658142 -2.519720
O 4.699032 -0.625791 -2.575245
O -0.975735 4.607811 2.766224
O 4.768520 -0.819934 2.510435
Ta -0.646581 3.093751 1.780552
Ta 3.060917 -0.651081 1.895100
Ta 2.457785 2.620155 0.079971
Ta 0.131930 -0.026407 3.720993
As -0.310751 -0.081592 -0.002221
H -2.035739 0.736614 2.628084
H -2.076496 1.239636 -2.234417

Total CPs

Type CP Number
3,-3 46
3,+1 33
3,-1 69
3,+3 10

CP type: (3,-3) Atom

CP # x y z rho
1 0.490736 -3.057724 -1.858655 0.4361415E+07
2 0.006734 -0.127481 -3.647246 0.4361415E+07
3 0.427597 -3.031117 1.947777 0.4361415E+07
4 3.046036 -0.573065 -1.915274 0.4361415E+07
5 -0.467772 3.147708 -1.755690 0.4361415E+07
6 0.001576 0.137516 -5.410347 0.3191259E+03
7 3.941571 3.677838 -0.034004 0.3190152E+03
8 0.011195 0.119939 5.533014 0.3190231E+03
9 0.540383 -0.760945 -1.408575 0.3190169E+03
10 -1.930898 -0.373561 -0.055434 0.3192012E+03
11 0.157683 1.615558 -0.003685 0.3189956E+03
12 0.545326 -0.725503 1.391189 0.3190017E+03
13 -1.296511 -3.126589 1.503186 0.3191837E+03
14 0.114544 1.697919 -2.971410 0.3188373E+03
15 -1.824846 -0.039925 3.245920 0.3186414E+03
16 2.880419 1.243437 -1.358784 0.3188569E+03
17 -2.191804 2.155508 -1.848244 0.3186855E+03
18 3.361968 -0.984152 -0.070440 0.3188413E+03
19 -2.283093 2.215655 1.842181 0.3190089E+03
20 0.900778 -3.265103 -0.021556 0.3188375E+03
21 0.132084 1.843618 3.119715 0.3187931E+03
22 -1.271889 -3.217247 -1.694247 0.3191879E+03
23 3.014419 1.287082 1.367675 0.3188116E+03
24 -1.757848 -0.159340 -3.258602 0.3191288E+03
25 2.061703 -0.096466 -3.501091 0.3189132E+03
26 -0.841325 4.438559 -2.917396 0.3191432E+03
27 1.349233 3.537917 -1.452583 0.3189217E+03
28 0.128543 -2.092672 3.593937 0.3188625E+03
29 2.472928 -2.371685 -2.160208 0.3189358E+03
30 -1.045955 3.933054 -0.151013 0.3189189E+03
31 2.395764 -2.485223 2.095821 0.3188774E+03
32 0.733612 -4.692487 2.536258 0.3191059E+03
33 2.119637 -0.133329 3.564328 0.3188386E+03
34 0.227423 -2.053059 -3.599997 0.3188882E+03
35 1.352810 3.621244 1.303721 0.3188706E+03
36 0.936155 -4.658142 -2.519720 0.3191124E+03
37 4.699032 -0.625791 -2.575245 0.3191184E+03
38 -0.975735 4.607811 2.766224 0.3189949E+03
39 4.768520 -0.819934 2.510435 0.3190204E+03
40 -0.646581 3.093751 1.780552 0.3882647E+07
41 3.060917 -0.651081 1.895100 0.3882647E+07
42 2.457785 2.620155 0.079971 0.3882647E+07
43 0.131930 -0.026407 3.720993 0.3882647E+07
44 -0.310751 -0.081592 -0.002221 0.4276107E+05
45 -2.035739 0.736614 2.628084 0.4258080E+00
46 -2.076496 1.239636 -2.234417 0.4407711E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
47 -1.219229 1.181250 -2.679674 0.1497927E-01 0.6818296E-01 0.3743244E-02 0.9199304E+00 -0.1456787E+01 0.1397731E-01 -0.1090888E-01 0.3068431E-02
48 1.657277 -0.723155 -0.008632 0.5822673E-02 0.2195786E-01 0.3558944E-03 0.5914170E+00 -0.1364724E+01 0.4200737E-02 -0.2912009E-02 0.1288728E-02
51 -1.863817 0.461124 1.450748 0.5677220E-02 0.1984438E-01 0.3900363E-03 0.6273864E+00 -0.1840717E+01 0.3826151E-02 -0.2691206E-02 0.1134944E-02
52 -1.529334 1.071095 0.898799 0.6633292E-02 0.2248232E-01 0.5557198E-03 0.7177732E+00 -0.2265457E+01 0.4419437E-02 -0.3218294E-02 0.1201143E-02
53 -1.229183 1.362515 2.702882 0.1405737E-01 0.5940667E-01 0.2813398E-02 0.9497687E+00 -0.1446194E+01 0.1225205E-01 -0.9652440E-02 0.2599615E-02
60 -1.332066 -0.098717 1.634883 0.5894743E-02 0.2096527E-01 0.4596598E-03 0.6322480E+00 -0.2070990E+01 0.4046515E-02 -0.2851711E-02 0.1194804E-02
62 -1.808388 0.250051 -1.610995 0.6462641E-02 0.2265539E-01 0.5092890E-03 0.6820115E+00 -0.1830940E+01 0.4419700E-02 -0.3175552E-02 0.1244148E-02
64 -1.145767 -1.672801 0.788164 0.6264243E-02 0.2257162E-01 0.6158233E-03 0.6498774E+00 -0.3016869E+01 0.4373136E-02 -0.3103367E-02 0.1269769E-02
66 -1.026841 -3.182240 -0.083778 0.5867846E-02 0.2411088E-01 0.7092608E-03 0.5455877E+00 -0.3680203E+01 0.4566589E-02 -0.3105457E-02 0.1461132E-02
68 -1.376348 1.108551 -0.920059 0.7416264E-02 0.2720974E-01 0.7130839E-03 0.7142728E+00 -0.1749094E+01 0.5344755E-02 -0.3887076E-02 0.1457679E-02
74 -1.298768 -0.187147 -1.680896 0.6543241E-02 0.2357215E-01 0.5727794E-03 0.6691686E+00 -0.1975907E+01 0.4585931E-02 -0.3278824E-02 0.1307106E-02
75 1.364611 0.685012 -0.869371 0.6489218E-02 0.2511894E-01 0.4624439E-03 0.6193448E+00 -0.1358003E+01 0.4834710E-02 -0.3389685E-02 0.1445025E-02
78 0.088864 0.891019 -1.566978 0.8126658E-02 0.3217803E-01 0.7787983E-03 0.7034614E+00 -0.1380315E+01 0.6306173E-02 -0.4567837E-02 0.1738336E-02
79 -1.257193 -2.214997 -0.122976 0.3125395E-02 0.1117781E-01 0.6875657E-04 0.4118744E+00 -0.1091239E+01 0.2054795E-02 -0.1315138E-02 0.7396567E-03
81 0.497526 -1.727307 0.012648 0.8806451E-02 0.3509677E-01 0.9585940E-03 0.7373623E+00 -0.1416005E+01 0.6927754E-02 -0.5081317E-02 0.1846438E-02
83 -0.458399 2.757813 0.299491 0.2404430E-01 0.8937880E-01 0.8936690E-02 0.1544302E+01 -0.2071330E+01 0.2064763E-01 -0.1895055E-01 0.1697072E-02
91 0.498078 3.446157 -0.032054 0.1112857E-01 0.4677449E-01 0.1269194E-02 0.8172147E+00 -0.1117435E+01 0.9388449E-02 -0.7083275E-02 0.2305174E-02
93 0.091013 0.962425 1.646168 0.6806374E-02 0.2486466E-01 0.4517465E-03 0.6774702E+00 -0.1352561E+01 0.4845989E-02 -0.3475811E-02 0.1370177E-02
98 1.436718 0.717056 0.871190 0.5888787E-02 0.2167160E-01 0.3411637E-03 0.6106120E+00 -0.1349541E+01 0.4163305E-02 -0.2908711E-02 0.1254594E-02
99 1.400174 -0.445253 -2.342780 0.2366403E-01 0.8986966E-01 0.1124136E-01 0.1495597E+01 -0.4562827E+01 0.2057864E-01 -0.1868987E-01 0.1888772E-02
100 0.351095 -1.427526 -2.458480 0.2907269E-01 0.1164905E+00 0.1950550E-01 0.1626041E+01 -0.5955153E+01 0.2730751E-01 -0.2549239E-01 0.1815112E-02
101 0.294382 -1.107005 2.629106 0.2459232E-01 0.9115600E-01 0.9772391E-02 0.1572149E+01 -0.2282895E+01 0.2116395E-01 -0.1953890E-01 0.1625051E-02
107 2.113657 -2.114953 0.062374 0.4775505E-02 0.1878405E-01 0.4316247E-03 0.4968091E+00 -0.5217161E+01 0.3519511E-02 -0.2343011E-02 0.1176500E-02
108 1.584962 -1.432258 -1.753172 0.2500358E-01 0.9711482E-01 0.1360309E-01 0.1517043E+01 -0.6578541E+01 0.2232444E-01 -0.2037018E-01 0.1954262E-02
119 1.481809 -0.459153 2.318998 0.2110225E-01 0.7390291E-01 0.7389716E-02 0.1502564E+01 -0.3766327E+01 0.1694398E-01 -0.1541223E-01 0.1531748E-02
128 3.055633 0.526721 0.007324 0.1140039E-01 0.5307240E-01 0.1877001E-02 0.7497972E+00 -0.1251202E+01 0.1050346E-01 -0.7738828E-02 0.2764636E-02
130 1.513902 1.291181 -2.250728 0.5818074E-02 0.2382857E-01 0.6763027E-03 0.5442694E+00 -0.3651613E+01 0.4511810E-02 -0.3066478E-02 0.1445332E-02
131 1.486574 -1.455470 -2.944566 0.1215355E-01 0.5714498E-01 0.1941701E-02 0.7747116E+00 -0.1163249E+01 0.1136878E-01 -0.8451321E-02 0.2917462E-02
132 1.438116 -1.459214 2.917115 0.1125815E-01 0.4701322E-01 0.1274630E-02 0.8289055E+00 -0.1134035E+01 0.9459266E-02 -0.7165228E-02 0.2294038E-02
134 1.442857 1.718527 -2.003435 0.5714224E-02 0.2332721E-01 0.5756509E-03 0.5395260E+00 -0.2136160E+01 0.4412270E-02 -0.2992738E-02 0.1419533E-02
137 1.028111 2.499973 -0.527915 0.2206120E-01 0.8037633E-01 0.7172906E-02 0.1487762E+01 -0.2068253E+01 0.1837859E-01 -0.1666310E-01 0.1715491E-02
142 1.670660 -1.329475 1.719406 0.2342492E-01 0.8590726E-01 0.9215600E-02 0.1538321E+01 -0.2689462E+01 0.1982425E-01 -0.1817168E-01 0.1652566E-02
150 0.551093 2.607753 0.778167 0.2314069E-01 0.8233946E-01 0.9310299E-02 0.1572651E+01 -0.3904622E+01 0.1911871E-01 -0.1765256E-01 0.1466154E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
49 -1.931529 0.839537 -1.050931 0.8604579E-02 0.3176373E-01 0.1673534E-02 0.7838466E+00 0.1394953E+00 0.6331367E-02 -0.4721801E-02 0.1609565E-02
50 -1.915655 0.932528 0.943516 0.6883809E-02 0.2359072E-01 0.8813700E-03 0.7276456E+00 0.6279451E+00 0.4647024E-02 -0.3396367E-02 0.1250657E-02
54 -1.987528 0.561454 2.767508 0.3007548E+00 -0.1431602E+01 0.4815967E+01 -0.6498483E+01 0.2923991E-02 0.1490347E+00 -0.6559698E+00 -0.5069351E+00
55 -1.958153 0.780164 -2.594255 0.3947494E-01 0.1151047E+00 0.6235969E-01 0.2739824E+01 0.8203760E-02 0.3232439E-01 -0.3587261E-01 -0.3548217E-02
57 -1.699306 -0.146602 -1.664398 0.6823204E-02 0.2403010E-01 0.8856781E-03 0.7038901E+00 0.2397976E+00 0.4709789E-02 -0.3412054E-02 0.1297735E-02
58 -2.108002 1.230536 2.378938 0.4780795E-01 0.1230156E+00 0.8803165E-01 0.3527658E+01 0.1391622E-01 0.3858414E-01 -0.4641438E-01 -0.7830241E-02
59 -1.150165 -3.183138 -0.088199 0.5879000E-02 0.2293004E-01 0.7858223E-03 0.5755029E+00 0.2280860E+01 0.4371519E-02 -0.3010528E-02 0.1360991E-02
61 -1.737361 -0.037115 1.580646 0.6125000E-02 0.2172020E-01 0.6909410E-03 0.6505182E+00 0.2886829E+00 0.4208758E-02 -0.2987466E-02 0.1221292E-02
65 -1.397597 -1.728749 0.746273 0.6334083E-02 0.2262019E-01 0.8179135E-03 0.6605766E+00 0.1614908E+01 0.4392630E-02 -0.3130213E-02 0.1262417E-02
69 0.059078 0.836979 -3.274924 0.1377586E+00 0.5642153E+00 0.1034023E+01 0.4487794E+01 0.1030483E-01 0.1995393E+00 -0.2580248E+00 -0.5848548E-01
70 -1.365814 2.602614 -1.810379 0.1294167E+00 0.4931906E+00 0.8473734E+00 0.4626458E+01 0.1068624E+00 0.1772703E+00 -0.2312430E+00 -0.5397269E-01
71 -1.520388 2.621309 1.812318 0.1778797E+00 0.7090716E+00 0.1752669E+01 0.5467644E+01 0.1905974E-01 0.2797182E+00 -0.3821686E+00 -0.1024503E+00
76 1.089753 -0.113070 -3.553403 0.1070566E+00 0.4314950E+00 0.5778247E+00 0.3854722E+01 0.2690786E-01 0.1412197E+00 -0.1745657E+00 -0.3334596E-01
77 -0.939930 -0.142900 -3.432930 0.2033013E+00 0.7973689E+00 0.2287609E+01 0.6074644E+01 0.1784823E-01 0.3347170E+00 -0.4700918E+00 -0.1353748E+00
80 1.464335 -2.728846 2.017227 0.1109299E+00 0.4489412E+00 0.6248116E+00 0.3931014E+01 0.1742190E-01 0.1483566E+00 -0.1844779E+00 -0.3612133E-01
82 -0.246815 2.305100 0.877008 0.4075347E-01 0.1642735E+00 0.6756768E-01 0.2024509E+01 0.2335917E-01 0.4123615E-01 -0.4140391E-01 -0.1677606E-03
85 1.761730 -0.665958 -1.644128 0.3240027E-01 0.1197512E+00 0.3160323E-01 0.1894877E+01 0.5434651E-01 0.2941327E-01 -0.2888875E-01 0.5245258E-03
86 -0.898032 -0.022542 3.458992 0.1211610E+00 0.4772180E+00 0.7759016E+00 0.4283853E+01 0.1031065E+00 0.1647168E+00 -0.2101292E+00 -0.4541233E-01
87 -1.100089 -0.223582 -0.027803 0.2068637E+00 0.6032834E+00 0.1735120E+01 0.8264800E+01 0.2454601E-02 0.3082979E+00 -0.4657750E+00 -0.1574771E+00
88 -0.668979 3.843351 -2.380985 0.2199656E+00 0.8177477E+00 0.2608215E+01 0.6754375E+01 0.3321960E-02 0.3664319E+00 -0.5284269E+00 -0.1619950E+00
89 -0.773894 3.552795 -0.891026 0.1693658E+00 0.6574093E+00 0.1539206E+01 0.5434427E+01 0.5263506E-01 0.2584283E+00 -0.3525043E+00 -0.9407600E-01
90 -0.850027 3.524644 0.764741 0.8427783E-01 0.3505412E+00 0.3689770E+00 0.3184660E+01 0.1275376E-01 0.1049383E+00 -0.1222413E+00 -0.1730300E-01
92 -0.822673 3.905365 2.307615 0.1883275E+00 0.7144316E+00 0.1906404E+01 0.5968182E+01 0.1619543E-01 0.2967327E+00 -0.4148575E+00 -0.1181248E+00
94 -0.500299 -3.079145 1.705858 0.2157288E+00 0.8574120E+00 0.2627704E+01 0.6236445E+01 0.5777915E-02 0.3657021E+00 -0.5170513E+00 -0.1513491E+00
95 -0.459397 -3.140145 -1.772673 0.2187964E+00 0.8590575E+00 0.2688393E+01 0.6372718E+01 0.6752250E-02 0.3712817E+00 -0.5277990E+00 -0.1565173E+00
96 0.123213 0.963589 3.392712 0.1319934E+00 0.5505513E+00 0.9789196E+00 0.4282879E+01 0.1718856E-01 0.1900063E+00 -0.2423747E+00 -0.5236842E-01
97 -0.085741 0.734250 -0.005528 0.1620890E+00 0.3828789E+00 0.8700588E+00 0.8672429E+01 0.5332448E-02 0.2021669E+00 -0.3086141E+00 -0.1064472E+00
102 0.128249 -1.149100 -3.604229 0.1451573E+00 0.5612765E+00 0.1099094E+01 0.4922295E+01 0.5561367E-01 0.2086614E+00 -0.2770037E+00 -0.6834231E-01
103 0.473968 -1.845557 1.635864 0.5035628E-01 0.1904477E+00 0.9658421E-01 0.2484622E+01 0.1593273E-01 0.5145754E-01 -0.5530317E-01 -0.3845629E-02
104 0.130467 -1.114101 3.641322 0.1019060E+00 0.4233569E+00 0.5561860E+00 0.3618871E+01 0.1998718E-01 0.1343959E+00 -0.1629526E+00 -0.2855668E-01
105 -0.169649 2.366356 -2.390274 0.1275224E+00 0.5255593E+00 0.8745609E+00 0.4236125E+01 0.1255236E-01 0.1803572E+00 -0.2293245E+00 -0.4896734E-01
106 -0.159075 2.334563 -0.866027 0.4649112E-01 0.1750476E+00 0.7866712E-01 0.2366321E+01 0.2522901E-01 0.4643373E-01 -0.4910554E-01 -0.2671815E-02
109 -0.236285 2.425563 2.484665 0.1231530E+00 0.5112167E+00 0.8425811E+00 0.4109128E+01 0.1732634E-01 0.1727301E+00 -0.2176560E+00 -0.4492590E-01
111 0.500740 -1.874473 -1.604251 0.5479917E-01 0.2062675E+00 0.1176461E+00 0.2641227E+01 0.1962505E-01 0.5707788E-01 -0.6258889E-01 -0.5511009E-02
112 0.732194 -3.918205 -2.215863 0.2135942E+00 0.7975488E+00 0.2459363E+01 0.6594343E+01 0.1846079E-01 0.3520627E+00 -0.5047383E+00 -0.1526755E+00
113 0.593376 -3.924737 2.265047 0.2130105E+00 0.7946744E+00 0.2443299E+01 0.6588079E+01 0.2055539E-01 0.3505865E+00 -0.5025044E+00 -0.1519179E+00
114 0.099998 -0.392818 0.667574 0.1631938E+00 0.3867173E+00 0.8855866E+00 0.8684120E+01 0.1011897E-01 0.2043820E+00 -0.3120847E+00 -0.1077027E+00
115 0.322722 -0.364719 2.507664 0.3926624E-01 0.1584270E+00 0.6166730E-01 0.1973101E+01 0.1826745E-01 0.3942920E-01 -0.3925163E-01 0.1775645E-03
116 0.004956 0.014408 -4.596634 0.2162710E+00 0.8062176E+00 0.2522136E+01 0.6660263E+01 0.1315932E-01 0.3581038E+00 -0.5146532E+00 -0.1565494E+00
117 0.263945 -0.436888 -2.482504 0.4904271E-01 0.1850403E+00 0.9011278E-01 0.2447020E+01 0.1343382E-01 0.4970661E-01 -0.5315314E-01 -0.3446532E-02
118 0.097213 -0.408664 -0.677414 0.1558859E+00 0.3569852E+00 0.7777852E+00 0.8715807E+01 0.3490431E-02 0.1891398E+00 -0.2890333E+00 -0.9989348E-01
120 0.067405 0.051357 4.692523 0.1954552E+00 0.7394859E+00 0.2058096E+01 0.6134256E+01 0.7033629E-02 0.3122558E+00 -0.4396401E+00 -0.1273843E+00
121 0.503547 3.342496 -1.585890 0.1666998E+00 0.6595689E+00 0.1510057E+01 0.5275271E+01 0.4699241E-01 0.2549033E+00 -0.3449144E+00 -0.9001112E-01
123 0.406991 3.363453 1.523014 0.9089897E-01 0.3802156E+00 0.4294372E+00 0.3330541E+01 0.3747519E-02 0.1161328E+00 -0.1372116E+00 -0.2107885E-01
124 0.698284 -3.156775 -0.874952 0.1578865E+00 0.6502747E+00 0.1394221E+01 0.4887549E+01 0.1988324E-01 0.2408062E+00 -0.3190437E+00 -0.7823749E-01
125 0.669838 -3.143985 0.906421 0.1093974E+00 0.4467557E+00 0.6243811E+00 0.3859710E+01 0.6200390E-02 0.1463071E+00 -0.1809253E+00 -0.3461817E-01
126 0.355276 -2.511993 -2.768085 0.1164539E+00 0.4461628E+00 0.6715797E+00 0.4289204E+01 0.3196838E-01 0.1540973E+00 -0.1966538E+00 -0.4255657E-01
127 0.271226 -2.518327 2.816020 0.1533462E+00 0.5788964E+00 0.1215486E+01 0.5229588E+01 0.3032356E-01 0.2226240E+00 -0.3005239E+00 -0.7789988E-01
135 1.488201 1.420403 -2.168296 0.5832350E-02 0.2327282E-01 0.7624493E-03 0.5595472E+00 0.3134284E+01 0.4421397E-02 -0.3024589E-02 0.1396808E-02
136 1.284836 2.072743 0.040299 0.3507679E-01 0.1415488E+00 0.4720314E-01 0.1829813E+01 0.4928458E-01 0.3438346E-01 -0.3337972E-01 0.1003740E-02
138 1.528192 -2.681790 -2.013484 0.9284455E-01 0.3721354E+00 0.4182178E+00 0.3525112E+01 0.3167397E-01 0.1166817E+00 -0.1403295E+00 -0.2364784E-01
139 1.771219 -0.675855 1.611971 0.3096785E-01 0.1234136E+00 0.3422665E-01 0.1705173E+01 0.4926972E-01 0.2933733E-01 -0.2782126E-01 0.1516068E-02
140 1.867453 3.094223 -0.725126 0.9368262E-01 0.3931167E+00 0.4695745E+00 0.3387324E+01 0.1331885E-02 0.1210033E+00 -0.1437275E+00 -0.2272418E-01
141 1.861470 3.145853 0.728710 0.1481618E+00 0.5896657E+00 0.1195269E+01 0.4848055E+01 0.2299217E-01 0.2173914E+00 -0.2873664E+00 -0.6997500E-01
143 2.724257 -1.527201 -2.039189 0.1593655E+00 0.6181807E+00 0.1346711E+01 0.5221817E+01 0.3125178E-01 0.2375312E+00 -0.3205173E+00 -0.8298604E-01
144 2.696673 -1.620751 1.996602 0.1359194E+00 0.5483756E+00 0.1008957E+01 0.4515138E+01 0.2150446E-01 0.1945622E+00 -0.2520306E+00 -0.5746835E-01
145 2.676836 1.884521 -0.675714 0.1090476E+00 0.4723774E+00 0.6754149E+00 0.3630927E+01 0.1573547E-01 0.1501949E+00 -0.1822954E+00 -0.3210055E-01
146 2.748478 1.903728 0.759755 0.1418852E+00 0.5938572E+00 0.1152817E+01 0.4478778E+01 0.1337475E-01 0.2097993E+00 -0.2711343E+00 -0.6133501E-01
147 2.947571 0.391472 -1.608681 0.1542277E+00 0.6311355E+00 0.1315503E+01 0.4842779E+01 0.1626186E-01 0.2325413E+00 -0.3072988E+00 -0.7475745E-01
148 2.552662 -0.375208 2.773242 0.1273933E+00 0.5174759E+00 0.8837991E+00 0.4295039E+01 0.4754680E-02 0.1788535E+00 -0.2283379E+00 -0.4948448E-01
149 3.031106 0.373598 1.609210 0.1172824E+00 0.5004828E+00 0.7769703E+00 0.3869117E+01 0.2304605E-01 0.1640983E+00 -0.2030758E+00 -0.3897755E-01
151 3.252480 3.187663 0.019018 0.1934774E+00 0.7306836E+00 0.2009772E+01 0.6103809E+01 0.4732207E-02 0.3076120E+00 -0.4325531E+00 -0.1249411E+00
152 -2.101539 1.446018 -2.147991 0.3154545E+00 -0.1575187E+01 0.5463999E+01 -0.6395025E+01 0.6246762E-02 0.1571922E+00 -0.7081812E+00 -0.5509890E+00
153 1.183895 -0.085258 3.626254 0.1234714E+00 0.5102596E+00 0.8351300E+00 0.4134590E+01 0.1342283E-01 0.1729480E+00 -0.2183312E+00 -0.4538313E-01
154 2.507760 -0.320078 -2.749345 0.1498596E+00 0.5872872E+00 0.1189554E+01 0.4961012E+01 0.3000245E-01 0.2192787E+00 -0.2917355E+00 -0.7245686E-01
155 3.202646 -0.785010 -0.929326 0.1504318E+00 0.6184987E+00 0.1255390E+01 0.4740679E+01 0.1641246E-01 0.2252541E+00 -0.2958836E+00 -0.7062944E-01
156 3.212494 -0.819056 0.851840 0.1142244E+00 0.4946153E+00 0.7487757E+00 0.3746368E+01 0.7829988E-02 0.1596447E+00 -0.1956355E+00 -0.3599084E-01
157 3.936097 -0.601778 -2.271282 0.2177222E+00 0.7916117E+00 0.2504252E+01 0.6859180E+01 0.1593162E-02 0.3581772E+00 -0.5184515E+00 -0.1602743E+00
158 3.975985 -0.742038 2.225590 0.1949345E+00 0.7320640E+00 0.2034153E+01 0.6168958E+01 0.1425112E-02 0.3101803E+00 -0.4373447E+00 -0.1271643E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 -1.043538 -2.187012 -0.112260 0.3110975E-02 0.1151602E-01 0.6072643E-04 0.3967087E+00 -0.8924333E+00 0.2109691E-02 -0.1340377E-02 0.7693139E-03
63 -0.932026 0.737405 1.674838 0.4407825E-02 0.1560773E-01 0.1095149E-03 0.5231754E+00 -0.5236307E+00 0.2941521E-02 -0.1981109E-02 0.9604117E-03
67 -0.949844 0.688513 -1.664702 0.4785939E-02 0.1815098E-01 0.1425018E-03 0.5160104E+00 -0.4419406E+00 0.3415416E-02 -0.2293089E-02 0.1122327E-02
72 1.776918 0.264140 0.028518 0.3575523E-02 0.1333293E-01 0.6545021E-04 0.4321024E+00 -0.1817251E+00 0.2462206E-02 -0.1591177E-02 0.8710282E-03
73 1.356962 -1.347729 -2.714662 0.1188765E-01 0.5513178E-01 0.1232425E-02 0.7739344E+00 -0.6903210E+00 0.1096648E-01 -0.8150014E-02 0.2816466E-02
84 1.146318 1.149001 1.670516 0.3553648E-02 0.1364684E-01 0.7444166E-04 0.4178674E+00 -0.1532088E+00 0.2512080E-02 -0.1612450E-02 0.8996294E-03
110 1.342508 -1.359687 2.744098 0.1114747E-01 0.4582383E-01 0.8783784E-03 0.8365318E+00 -0.7753991E+00 0.9234517E-02 -0.7013077E-02 0.2221440E-02
122 0.478556 3.308944 -0.022447 0.1110044E-01 0.4626301E-01 0.1014846E-02 0.8227718E+00 -0.8345642E+00 0.9296498E-02 -0.7027243E-02 0.2269255E-02
129 1.094965 1.065137 -1.585630 0.4264943E-02 0.1742402E-01 0.1209357E-03 0.4435953E+00 -0.2408760E+00 0.3226054E-02 -0.2096103E-02 0.1129951E-02
133 1.630012 -1.591810 0.007556 0.3838731E-02 0.1564336E-01 0.1052265E-03 0.4145680E+00 -0.1921919E+00 0.2877446E-02 -0.1844050E-02 0.1033395E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 111 1 13 2.340989 2.342418 28
2 124 1 24 1.893693 1.894148 27
3 95 1 26 1.777449 1.777521 24
4 138 1 33 2.119120 2.119532 29
5 126 1 39 2.027550 2.027982 28
6 112 1 41 1.787944 1.787963 24
7 116 2 5 1.782913 1.782931 24
8 82 3 15 2.452631 2.454497 29
9 71 3 23 1.858232 1.858270 24
10 109 3 25 1.990605 1.990728 25
11 90 3 34 2.143565 2.143848 26
12 123 3 40 2.122070 2.122350 30
13 92 3 43 1.836374 1.836381 24
14 139 4 16 2.566643 2.568707 33
15 156 4 22 2.016164 2.016452 24
16 149 4 27 2.009183 2.009350 25
17 144 4 35 1.961325 1.961605 24
18 148 4 38 1.985043 1.985254 25
19 158 4 44 1.822925 1.822933 25
20 117 5 13 2.386986 2.388653 28
21 69 5 18 1.949478 1.949895 27
22 77 5 28 1.807155 1.807275 26
23 76 5 29 2.060394 2.060781 26
24 102 5 39 1.938758 1.939248 25
25 151 6 8 1.825734 1.825737 24
26 136 6 15 2.511310 2.513504 30
27 145 6 20 2.035679 2.035907 25
28 146 6 27 1.935228 1.935426 25
29 140 6 31 2.102355 2.102605 29
30 141 6 40 1.928914 1.929142 28
31 120 7 9 1.821927 1.821931 25
32 115 7 16 2.467309 2.469320 29
33 86 7 19 2.013666 2.014228 26
34 96 7 25 1.964314 1.964584 27
35 104 7 32 2.070170 2.070419 25
36 153 7 38 1.996736 1.996979 25
37 103 10 16 2.374764 2.376411 28
38 94 10 17 1.783066 1.783184 25
39 125 10 24 2.038854 2.039109 29
40 127 10 32 1.918321 1.918677 27
41 80 10 35 2.047827 2.048209 25
42 113 10 37 1.788884 1.788905 25
43 85 11 13 2.563268 2.564594 29
44 147 11 20 1.907037 1.907408 25
45 155 11 22 1.916303 1.916647 25
46 154 11 29 1.926363 1.926813 24
47 143 11 33 1.903544 1.904020 28
48 157 11 42 1.780656 1.780660 24
49 106 12 15 2.410021 2.411666 29
50 105 12 18 1.979634 1.980165 24
51 70 12 21 1.991310 1.992291 28
52 88 12 30 1.776344 1.776348 25
53 121 12 31 1.882988 1.883349 27
54 89 12 34 1.877779 1.878148 27
55 118 13 36 1.778702 1.778718 24
56 65 14 17 3.226594 3.265659 35
57 61 14 19 3.319864 3.375133 35
58 49 14 21 3.111017 3.149045 35
59 50 14 23 3.229399 3.262030 35
60 57 14 28 3.214984 3.243906 35
61 87 14 36 1.647104 1.647119 23
62 97 15 36 1.760611 1.760644 24
63 114 16 36 1.757579 1.757604 24
64 59 17 26 3.198813 3.214110 35
65 135 18 20 3.233757 3.235887 35
66 54 19 45 1.014500 1.014557 20
67 152 21 46 1.000623 1.000683 18
68 58 23 45 1.693042 1.695052 25
69 55 28 46 1.762846 1.766955 24

Timing

Factor
Cpu 192719.48
System 645.52
Elapsed 194653.41


Report data Creative Commons License
This HTML file Creative Commons License