GENERAL INFO

Title: /PMoW P01Mo01W08O31-3H-iso-600
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115011
Program: ADF 2019
Author: Buils, Jordi
Formula: H3MoO31PW8
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: 0
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 0.34
System 0.03
Elapsed 0.41

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.61
System 0.01
Elapsed 0.65

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.76
System 0.02
Elapsed 0.81

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.45
System 0.03
Elapsed 0.51

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.31
System 0.05
Elapsed 1.41

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -322.6554 eV
Kinetic Energy 306.6629 eV
Coulomb (Steric+OrbInt) Energy -45.0761 eV
XC Energy -289.2862 eV
Solvation -1.8530 eV
Total Bonding Energy -352.2078 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000053227
Orthogonalized Fragments: 0.00041736990457
SCF: 0.00031307352639

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
-7.24412431 -9.28467531 -8.52159415 14.53616523

Quadrupole moment

XX YY ZZ XY XZ YZ
2.18732190 -5.25038955 -1.13678261 1.24444047 0.38328588 -3.43176237

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.684238 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.792 40.670 197.507 286.970
Internal Energy (kcal.mol-1): 0.889 0.889 116.970 118.747
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 177.197 183.159
G (kJ.mol-1 // kcal.mol-1) -33841.5 // -8088.3

QTAIM

Geometry in the CP search

Atom x y z
W 0.388819 -2.344361 2.848994
W -0.014438 2.291172 -2.540677
W -0.014308 2.393524 2.789226
W 2.381575 2.771543 -0.024865
W -2.353701 2.827019 0.402261
W -2.551723 0.006874 2.348030
W 2.773045 -0.019932 2.388827
W 2.829315 0.371608 -2.353053
O 3.518812 -3.749523 -0.240725
O 3.492020 4.053169 0.223473
O -3.519501 4.033298 0.051063
O 0.939484 -0.839361 0.972652
O -0.904046 -0.919033 -0.846644
O 0.917420 0.927943 -0.845041
O -0.865658 0.936824 0.959761
O -3.241259 -1.101242 0.989205
O 2.735958 -1.200472 -1.328560
O 4.062933 0.234033 3.489588
O 3.072942 1.304476 1.124393
O 0.245935 3.512764 4.060965
O 1.319655 1.135899 3.090145
O -1.114412 0.906327 -3.190143
O -1.188446 -1.309722 2.761878
O -1.329019 2.725049 -1.176946
O -0.256952 3.495795 -3.723849
O 1.130225 3.071190 1.312784
O 0.917161 -3.224277 -1.077017
O 3.352525 -1.502912 1.380109
O 4.034085 0.028602 -3.523331
O 3.544543 1.718295 -1.373729
O -3.331549 1.558970 1.357763
O 1.741503 -1.371977 3.565302
O 1.539873 1.305852 -3.322345
O -1.483068 1.388032 3.377903
O -3.710503 -0.217304 3.579356
O -1.367891 3.555921 1.735026
O 1.310834 -3.335144 1.576932
O 1.363724 3.340929 -1.495024
O 0.039793 -3.508613 4.058534
Mo 2.327934 -2.570986 0.008349
P -0.045007 -0.048691 -0.010291
H -1.589348 1.029549 -4.039834
H -4.081877 -1.583139 1.143697
H 1.116092 -4.059270 -1.558542

Total CPs

Type CP Number
3,-3 44
3,-1 61
3,+1 21
3,+3 3

CP type: (3,-3) Atom

CP # x y z rho
1 0.388819 -2.344361 2.848994 0.4361415E+07
2 -0.014438 2.291172 -2.540677 0.4361414E+07
3 -0.014308 2.393524 2.789226 0.4361414E+07
4 2.381575 2.771543 -0.024865 0.4361414E+07
5 -2.353701 2.827019 0.402261 0.4361415E+07
6 -2.551723 0.006874 2.348030 0.4361414E+07
7 2.773045 -0.019932 2.388827 0.4361414E+07
8 2.829315 0.371608 -2.353053 0.4361415E+07
9 3.518812 -3.749523 -0.240725 0.3196921E+03
10 3.492020 4.053169 0.223473 0.3194755E+03
11 -3.519501 4.033298 0.051063 0.3194728E+03
12 0.939484 -0.839361 0.972652 0.3187794E+03
13 -0.904046 -0.919033 -0.846644 0.3190931E+03
14 0.917420 0.927943 -0.845041 0.3187785E+03
15 -0.865658 0.936824 0.959761 0.3187798E+03
16 -3.241259 -1.101242 0.989205 0.3187556E+03
17 2.735958 -1.200472 -1.328560 0.3188659E+03
18 4.062933 0.234033 3.489588 0.3194764E+03
19 3.072942 1.304476 1.124393 0.3189047E+03
20 0.245935 3.512764 4.060965 0.3194752E+03
21 1.319655 1.135899 3.090145 0.3188998E+03
22 -1.114412 0.906327 -3.190143 0.3187566E+03
23 -1.188446 -1.309722 2.761878 0.3187963E+03
24 -1.329019 2.725049 -1.176946 0.3187968E+03
25 -0.256952 3.495795 -3.723849 0.3195247E+03
26 1.130225 3.071190 1.312784 0.3188998E+03
27 0.917161 -3.224277 -1.077017 0.3189059E+03
28 3.352525 -1.502912 1.380109 0.3190705E+03
29 4.034085 0.028602 -3.523331 0.3194717E+03
30 3.544543 1.718295 -1.373729 0.3190766E+03
31 -3.331549 1.558970 1.357763 0.3189962E+03
32 1.741503 -1.371977 3.565302 0.3190817E+03
33 1.539873 1.305852 -3.322345 0.3189948E+03
34 -1.483068 1.388032 3.377903 0.3190116E+03
35 -3.710503 -0.217304 3.579356 0.3195251E+03
36 -1.367891 3.555921 1.735026 0.3190806E+03
37 1.310834 -3.335144 1.576932 0.3190568E+03
38 1.363724 3.340929 -1.495024 0.3190109E+03
39 0.039793 -3.508613 4.058534 0.3194708E+03
40 2.327934 -2.570986 0.008349 0.1240647E+06
41 -0.045007 -0.048691 -0.010291 0.2439638E+04
42 -1.589348 1.029549 -4.039834 0.4486068E+00
43 -4.081877 -1.583139 1.143697 0.4486417E+00
44 1.116092 -4.059270 -1.558542 0.4490822E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
45 -1.582309 1.840505 0.666294 0.4068987E-01 0.1556599E+00 0.5739254E-01 0.2130985E+01 0.5604558E-01 0.3976451E-01 -0.4061405E-01 -0.8495438E-03
47 -2.939901 0.833441 1.815538 0.1235995E+00 0.4782248E+00 0.7809714E+00 0.4419184E+01 0.1390866E-01 0.1677610E+00 -0.2159657E+00 -0.4820475E-01
49 -2.052164 -0.977749 0.141348 0.8136213E-02 0.3427884E-01 0.2133391E-02 0.6616437E+00 0.2264905E+00 0.6658157E-02 -0.4746602E-02 0.1911555E-02
52 -0.729466 2.983091 2.215625 0.1015037E+00 0.4087142E+00 0.5222323E+00 0.3723888E+01 0.2427777E-01 0.1315360E+00 -0.1608933E+00 -0.2935740E-01
55 -0.437208 1.635234 1.837565 0.3920927E-01 0.1471680E+00 0.5116050E-01 0.2118918E+01 0.8951279E-01 0.3752122E-01 -0.3825042E-01 -0.7292073E-03
56 -0.144209 2.945709 -3.182220 0.2651223E+00 0.9810117E+00 0.3897247E+01 0.7685688E+01 0.1155434E-02 0.4776582E+00 -0.7100634E+00 -0.2324053E+00
58 0.126303 3.000992 3.479053 0.2601124E+00 0.9330026E+00 0.3621093E+01 0.7828264E+01 0.5467619E-02 0.4598250E+00 -0.6863994E+00 -0.2265744E+00
60 0.716992 2.826180 -1.972260 0.1168211E+00 0.4681567E+00 0.7079826E+00 0.4109201E+01 0.2139079E-01 0.1581824E+00 -0.1993256E+00 -0.4114319E-01
61 0.589145 2.740988 2.000243 0.1236905E+00 0.5181017E+00 0.8466332E+00 0.4084058E+01 0.3617698E-01 0.1745152E+00 -0.2195049E+00 -0.4498975E-01
62 1.619596 1.812773 -0.431662 0.3879967E-01 0.1455332E+00 0.4987771E-01 0.2105544E+01 0.8998551E-01 0.3702332E-01 -0.3766332E-01 -0.6400045E-03
66 2.210926 -0.734511 2.986491 0.1027144E+00 0.4140552E+00 0.5368531E+00 0.3749219E+01 0.2221748E-01 0.1336919E+00 -0.1638699E+00 -0.3017805E-01
69 1.816738 -0.423725 1.650659 0.4184551E-01 0.1589474E+00 0.6102077E-01 0.2186625E+01 0.6337258E-01 0.4097284E-01 -0.4220883E-01 -0.1235985E-02
72 0.648523 -1.563752 1.869781 0.4083803E-01 0.1560537E+00 0.5793658E-01 0.2138522E+01 0.4842091E-01 0.3991413E-01 -0.4081483E-01 -0.9007060E-03
73 1.995783 0.589719 2.748778 0.1244586E+00 0.5204751E+00 0.8569859E+00 0.4107600E+01 0.3346846E-01 0.1758252E+00 -0.2215315E+00 -0.4570639E-01
74 2.129419 0.871895 -2.857023 0.1734181E+00 0.6773991E+00 0.1642822E+01 0.5486043E+01 0.4861125E-01 0.2677432E+00 -0.3661367E+00 -0.9839344E-01
75 1.832459 0.636335 -1.572373 0.3818097E-01 0.1446848E+00 0.4863061E-01 0.2061905E+01 0.6825819E-01 0.3654439E-01 -0.3691758E-01 -0.3731939E-03
77 2.984264 3.466764 0.109351 0.2602048E+00 0.9327078E+00 0.3622267E+01 0.7835376E+01 0.5166930E-02 0.4599561E+00 -0.6867353E+00 -0.2267792E+00
78 -0.976832 0.063850 -1.999498 0.8154180E-02 0.3435906E-01 0.2143071E-02 0.6625302E+00 0.2292211E+00 0.6675007E-02 -0.4760249E-02 0.1914759E-02
79 2.736280 1.987427 0.581024 0.1236030E+00 0.5166389E+00 0.8439160E+00 0.4090794E+01 0.3698904E-01 0.1741675E+00 -0.2191752E+00 -0.4500774E-01
80 -1.971595 0.739520 2.872075 0.1157286E+00 0.4635860E+00 0.6930577E+00 0.4085240E+01 0.2118291E-01 0.1561752E+00 -0.1964538E+00 -0.4027866E-01
83 -0.371103 0.351676 0.380059 0.1807146E+00 0.5276198E+00 0.1493729E+01 0.7544216E+01 0.7323377E-02 0.2537899E+00 -0.3756748E+00 -0.1218849E+00
85 0.072214 -2.056947 -0.939499 0.8487885E-02 0.3626840E-01 0.2417124E-02 0.6710433E+00 0.1786771E+00 0.7058803E-02 -0.5050506E-02 0.2008297E-02
86 0.441805 1.572730 -1.656334 0.5242218E-01 0.1978259E+00 0.1048971E+00 0.2557733E+01 0.2746920E-01 0.5405372E-01 -0.5865097E-01 -0.4597253E-02
87 0.813606 1.761706 -2.929808 0.1234869E+00 0.4785960E+00 0.7806586E+00 0.4409058E+01 0.1288553E-01 0.1676892E+00 -0.2157295E+00 -0.4804024E-01
88 0.702795 1.719640 2.932056 0.1709758E+00 0.7245277E+00 0.1714809E+01 0.5009363E+01 0.2482660E-01 0.2719805E+00 -0.3628291E+00 -0.9084861E-01
89 1.711194 2.913904 0.694513 0.1716910E+00 0.7287760E+00 0.1733336E+01 0.5014934E+01 0.2524776E-01 0.2737445E+00 -0.3652949E+00 -0.9155046E-01
90 2.967136 -3.202433 -0.123356 0.2544179E+00 0.9246007E+00 0.3537743E+01 0.7613276E+01 0.2240475E-02 0.4474018E+00 -0.6636534E+00 -0.2162516E+00
91 3.202739 1.096343 -1.820806 0.1988511E+00 0.7473057E+00 0.2148690E+01 0.6246855E+01 0.5190362E-01 0.3190639E+00 -0.4513013E+00 -0.1322375E+00
92 3.472478 0.117214 2.986156 0.2596116E+00 0.9364914E+00 0.3622242E+01 0.7774090E+01 0.4780533E-02 0.4594306E+00 -0.6847384E+00 -0.2253078E+00
93 3.482620 0.185299 -2.988034 0.2594922E+00 0.9370974E+00 0.3622598E+01 0.7763109E+01 0.7066465E-02 0.4592991E+00 -0.6843239E+00 -0.2250248E+00
94 3.063153 -0.813822 1.844047 0.1661653E+00 0.6409195E+00 0.1482121E+01 0.5399789E+01 0.4011165E-01 0.2510212E+00 -0.3418124E+00 -0.9079129E-01
95 -1.672980 0.462186 1.617336 0.5169533E-01 0.1941181E+00 0.1007745E+00 0.2546631E+01 0.2830995E-01 0.5295082E-01 -0.5737211E-01 -0.4421290E-02
97 -3.180013 -0.112921 3.017172 0.2652816E+00 0.9795713E+00 0.3896831E+01 0.7704698E+01 0.1046728E-02 0.4777328E+00 -0.7105727E+00 -0.2328399E+00
98 -1.817958 3.207828 1.119767 0.1996643E+00 0.7480255E+00 0.2162501E+01 0.6283438E+01 0.5312799E-01 0.3205114E+00 -0.4540164E+00 -0.1335050E+00
101 0.351634 -0.361951 0.389951 0.1837664E+00 0.5546350E+00 0.1599851E+01 0.7379882E+01 0.4272292E-02 0.2629867E+00 -0.3873147E+00 -0.1243279E+00
102 2.971904 2.198055 -0.737379 0.1022894E+00 0.4124925E+00 0.5320634E+00 0.3737504E+01 0.2476603E-01 0.1329859E+00 -0.1628487E+00 -0.2986280E-01
103 -0.449533 -1.787230 2.794537 0.1567856E+00 0.6750336E+00 0.1439603E+01 0.4653694E+01 0.1778635E-01 0.2433973E+00 -0.3180361E+00 -0.7463887E-01
105 2.771479 -0.464634 -1.800244 0.1609686E+00 0.6879104E+00 0.1509565E+01 0.4771447E+01 0.2063859E-01 0.2514154E+00 -0.3308532E+00 -0.7943779E-01
106 -2.940856 -0.587537 1.639522 0.1663146E+00 0.6608248E+00 0.1546624E+01 0.5244985E+01 0.1309964E+00 0.2545548E+00 -0.3439034E+00 -0.8934861E-01
107 -0.801482 1.849261 3.084038 0.1701092E+00 0.6586079E+00 0.1561636E+01 0.5464273E+01 0.4205057E-01 0.2597185E+00 -0.3547851E+00 -0.9506657E-01
108 0.199330 -2.975985 3.504636 0.2591069E+00 0.9408063E+00 0.3626449E+01 0.7713379E+01 0.6281488E-02 0.4591675E+00 -0.6831335E+00 -0.2239659E+00
109 1.784903 -2.945057 0.838173 0.1112507E+00 0.4253025E+00 0.6057580E+00 0.4169527E+01 0.1417614E-01 0.1447717E+00 -0.1832177E+00 -0.3844604E-01
110 1.596808 -2.935286 -0.568228 0.1530751E+00 0.5956939E+00 0.1253493E+01 0.5067153E+01 0.1539043E+00 0.2250520E+00 -0.3011805E+00 -0.7612852E-01
111 1.830908 3.056084 -0.812373 0.1693230E+00 0.6553800E+00 0.1545775E+01 0.5448957E+01 0.4112775E-01 0.2580274E+00 -0.3522098E+00 -0.9418239E-01
112 2.915353 0.692579 1.711577 0.1719517E+00 0.7308351E+00 0.1741008E+01 0.5013461E+01 0.2633296E-01 0.2744731E+00 -0.3662374E+00 -0.9176431E-01
113 -1.801721 2.764561 -0.437224 0.1580714E+00 0.6796309E+00 0.1463056E+01 0.4685567E+01 0.1804965E-01 0.2459575E+00 -0.3220073E+00 -0.7604976E-01
114 -0.708274 2.512700 -1.808778 0.1367628E+00 0.5812913E+00 0.1071961E+01 0.4303609E+01 0.3304298E-01 0.2011173E+00 -0.2569118E+00 -0.5579448E-01
115 -0.397359 -0.405479 -0.353330 0.2376171E+00 0.1159603E+01 0.4129212E+01 0.5417100E+01 0.3228701E-03 0.4550039E+00 -0.6201072E+00 -0.1651032E+00
116 0.345525 0.345207 -0.342168 0.1817898E+00 0.5365929E+00 0.1530175E+01 0.7491763E+01 0.8324636E-02 0.2569333E+00 -0.3797184E+00 -0.1227851E+00
117 1.602528 -1.673150 0.482066 0.4417553E-01 0.1708104E+00 0.7368052E-01 0.2227077E+01 0.2329660E-01 0.4431872E-01 -0.4593484E-01 -0.1616127E-02
119 2.533041 -1.841427 -0.690574 0.1242276E+00 0.5273483E+00 0.8560054E+00 0.4041530E+01 0.3246172E-01 0.1766953E+00 -0.2215535E+00 -0.4485821E-01
120 -3.896404 -1.475150 1.112997 0.3294306E+00 -0.1794733E+01 0.6369290E+01 -0.6033277E+01 0.4821596E-02 0.1520496E+00 -0.7527824E+00 -0.6007328E+00
121 -2.986241 3.480979 0.211562 0.2596918E+00 0.9413919E+00 0.3638130E+01 0.7737604E+01 0.6045372E-02 0.4604036E+00 -0.6854591E+00 -0.2250556E+00
122 2.844603 -1.992890 0.732871 0.1120152E+00 0.4499811E+00 0.6411078E+00 0.3986093E+01 0.3461651E-01 0.1497329E+00 -0.1869706E+00 -0.3723767E-01
123 -1.820026 -0.688346 2.558826 0.1379753E+00 0.5860179E+00 0.1091649E+01 0.4332160E+01 0.3275353E-01 0.2034498E+00 -0.2603951E+00 -0.5694531E-01
124 -0.604258 1.567926 -2.909074 0.1663452E+00 0.6608431E+00 0.1547106E+01 0.5246448E+01 0.1307972E+00 0.2546021E+00 -0.3439935E+00 -0.8939137E-01
125 0.883472 -2.860662 2.158384 0.1768623E+00 0.6858444E+00 0.1705330E+01 0.5599030E+01 0.5279402E-01 0.2743101E+00 -0.3771590E+00 -0.1028490E+00
126 -2.862272 2.138345 0.913831 0.1733051E+00 0.6753758E+00 0.1638056E+01 0.5496506E+01 0.4981028E-01 0.2672379E+00 -0.3656319E+00 -0.9839399E-01
127 -1.482927 1.005769 -3.852473 0.3294171E+00 -0.1794826E+01 0.6369618E+01 -0.6032551E+01 0.4913259E-02 0.1520032E+00 -0.7527128E+00 -0.6007096E+00
128 1.116491 -1.815777 3.223199 0.1984881E+00 0.7434226E+00 0.2135989E+01 0.6260390E+01 0.5150692E-01 0.3178252E+00 -0.4497948E+00 -0.1319696E+00
129 1.076210 -3.873965 -1.449748 0.3282779E+00 -0.1765002E+01 0.6248044E+01 -0.6099171E+01 0.5931730E-02 0.1543766E+00 -0.7500037E+00 -0.5956270E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
46 -1.832781 -0.579891 0.532269 0.6826461E-02 0.2879081E-01 0.7261732E-03 0.5879658E+00 -0.1559099E+01 0.5503801E-02 -0.3809901E-02 0.1693900E-02
48 -2.067105 1.283373 1.134890 0.2858378E-01 0.1162155E+00 0.1952526E-01 0.1584462E+01 -0.7822525E+01 0.2704171E-01 -0.2502955E-01 0.2012167E-02
50 -0.001666 2.687310 0.005840 0.3992561E-02 0.1645664E-01 0.2192091E-03 0.4207504E+00 -0.1185170E+01 0.3031279E-02 -0.1948398E-02 0.1082881E-02
53 1.808055 1.803103 1.810532 0.1204350E-01 0.6021855E-01 0.2430581E-02 0.7241091E+00 -0.1247476E+01 0.1185329E-01 -0.8651946E-02 0.3201346E-02
54 -0.569296 1.562538 -0.515384 0.1029845E-01 0.4462414E-01 0.1563181E-02 0.7527709E+00 -0.1422863E+01 0.8837014E-02 -0.6517991E-02 0.2319022E-02
57 -1.017310 2.192952 1.441894 0.2204414E-01 0.7805801E-01 0.7303393E-02 0.1529975E+01 -0.2412538E+01 0.1798578E-01 -0.1645706E-01 0.1528719E-02
59 1.330509 1.048393 -2.038697 0.2798700E-01 0.1121630E+00 0.1788381E-01 0.1584982E+01 -0.6098902E+01 0.2610118E-01 -0.2416161E-01 0.1939570E-02
63 0.536349 1.739706 0.578035 0.8062242E-02 0.3340964E-01 0.8250755E-03 0.6686022E+00 -0.1366934E+01 0.6499013E-02 -0.4645616E-02 0.1853397E-02
65 1.238272 2.123054 -1.022623 0.2922474E-01 0.1187369E+00 0.2033243E-01 0.1609207E+01 -0.7295672E+01 0.2775083E-01 -0.2581743E-01 0.1933399E-02
67 2.709102 -0.029052 0.010206 0.3925171E-02 0.1613308E-01 0.2133719E-03 0.4171833E+00 -0.1238131E+01 0.2969281E-02 -0.1905294E-02 0.1063988E-02
70 1.570538 -0.559129 -0.537931 0.9794135E-02 0.4175499E-01 0.1397369E-02 0.7399146E+00 -0.1445012E+01 0.8246462E-02 -0.6054176E-02 0.2192286E-02
71 1.736607 0.574937 0.546623 0.8188314E-02 0.3406853E-01 0.8562366E-03 0.6728484E+00 -0.1365016E+01 0.6633212E-02 -0.4749291E-02 0.1883921E-02
76 2.178827 1.400383 -1.026883 0.2149740E-01 0.7594730E-01 0.6948681E-02 0.1508032E+01 -0.2450639E+01 0.1743001E-01 -0.1587319E-01 0.1556817E-02
81 -1.047179 1.240275 2.155860 0.2938676E-01 0.1204609E+00 0.2124967E-01 0.1600859E+01 -0.9871698E+01 0.2811186E-01 -0.2610850E-01 0.2003369E-02
82 -0.584228 0.454774 -1.792244 0.6874164E-02 0.2928672E-01 0.7581589E-03 0.5847571E+00 -0.1574462E+01 0.5594688E-02 -0.3867695E-02 0.1726993E-02
84 0.554112 0.563251 1.768203 0.8197525E-02 0.3398212E-01 0.8507022E-03 0.6758245E+00 -0.1363671E+01 0.6620602E-02 -0.4745673E-02 0.1874929E-02
96 -0.543624 -0.550405 1.595703 0.1045781E-01 0.4516284E-01 0.1616464E-02 0.7630732E+00 -0.1432073E+01 0.8963080E-02 -0.6635449E-02 0.2327630E-02
99 2.102699 -1.337044 0.985139 0.2837313E-01 0.1132348E+00 0.1727155E-01 0.1606246E+01 -0.3696017E+01 0.2645092E-01 -0.2459314E-01 0.1857777E-02
100 0.517908 -1.823595 -0.506218 0.6722175E-02 0.2859684E-01 0.6974919E-03 0.5769589E+00 -0.1517987E+01 0.5453606E-02 -0.3758003E-02 0.1695603E-02
104 1.250223 -2.080180 1.117192 0.2670767E-01 0.1053062E+00 0.1491848E-01 0.1561538E+01 -0.3677481E+01 0.2440269E-01 -0.2247882E-01 0.1923865E-02
118 1.415252 -1.023239 2.218034 0.2259236E-01 0.8053587E-01 0.7869521E-02 0.1544874E+01 -0.2480921E+01 0.1860672E-01 -0.1707947E-01 0.1527248E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
51 0.001167 2.593328 0.015375 0.3990255E-02 0.1647331E-01 0.1908060E-03 0.4199202E+00 -0.8143471E+00 0.3033779E-02 -0.1949232E-02 0.1084547E-02
64 1.120638 1.134721 1.137275 0.4492166E-02 0.1845841E-01 0.1196935E-03 0.4565747E+00 -0.5097012E-01 0.3427554E-02 -0.2240505E-02 0.1187049E-02
68 2.583204 -0.015649 0.012579 0.3919774E-02 0.1613755E-01 0.1776741E-03 0.4161124E+00 -0.7576428E+00 0.2969385E-02 -0.1904382E-02 0.1065003E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 72 1 13 2.467573 2.468780 29
2 103 1 24 1.888341 1.888525 25
3 128 1 33 1.813389 1.813759 23
4 125 1 39 1.857391 1.857885 22
5 108 1 41 1.714727 1.714743 22
6 90 2 5 1.693865 1.693887 21
7 86 3 15 2.366840 2.368192 27
8 124 3 23 1.884023 1.885216 23
9 114 3 25 1.943228 1.943447 23
10 56 3 26 1.705821 1.705837 20
11 87 3 34 1.999436 2.000425 24
12 60 3 40 2.023539 2.024320 27
13 55 4 16 2.488717 2.489620 30
14 58 4 21 1.713985 1.713989 21
15 88 4 22 1.857857 1.858304 22
16 61 4 27 1.987226 1.987521 25
17 107 4 35 1.874784 1.875371 23
18 52 4 38 2.072364 2.073395 26
19 117 5 13 2.419958 2.421234 27
20 119 5 18 1.957580 1.957896 23
21 110 5 28 1.896072 1.897036 24
22 122 5 29 2.017993 2.018978 25
23 109 5 39 2.019624 2.020702 24
24 77 6 8 1.713863 1.713872 25
25 62 6 15 2.493050 2.493954 29
26 79 6 20 1.987729 1.988030 26
27 89 6 27 1.856063 1.856503 22
28 102 6 31 2.069120 2.070143 25
29 111 6 40 1.876590 1.877168 23
30 121 7 9 1.713926 1.713940 21
31 45 7 16 2.469396 2.470586 29
32 113 7 25 1.885276 1.885445 23
33 126 7 32 1.864703 1.865206 23
34 98 7 38 1.810906 1.811284 23
35 95 10 16 2.373797 2.375133 27
36 106 10 17 1.884088 1.885280 23
37 123 10 24 1.939902 1.940155 24
38 47 10 32 1.999439 2.000434 25
39 80 10 35 2.027377 2.028158 28
40 97 10 37 1.705635 1.705659 21
41 69 11 13 2.457430 2.458457 29
42 92 11 19 1.714638 1.714646 23
43 112 11 20 1.855476 1.855927 22
44 73 11 22 1.984977 1.985275 26
45 94 11 29 1.884818 1.885380 25
46 66 11 33 2.067897 2.068914 25
47 75 12 15 2.497789 2.498912 29
48 105 12 18 1.878759 1.878960 25
49 93 12 30 1.714257 1.714270 21
50 91 12 31 1.812234 1.812610 23
51 74 12 34 1.864135 1.864635 24
52 101 13 36 1.600174 1.600269 21
53 49 14 17 2.977601 2.984662 33
54 78 14 23 2.977949 2.985072 33
55 85 14 28 2.946865 2.952629 33
56 115 14 36 1.481529 1.481528 19
57 116 15 36 1.605269 1.605326 23
58 83 16 36 1.608014 1.608078 24
59 120 17 43 0.981188 0.981449 20
60 127 23 42 0.981185 0.981446 20
61 129 28 44 0.984202 0.984501 20

Timing

Factor
Cpu 36763.77
System 420.01
Elapsed 37996.00


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