GENERAL INFO

Title: /SiMoW Si01Mo01W10O39-2H-iso-4320
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114680
Program: ADF 2019
Author: Buils, Jordi
Formula: H2MoO39SiW10
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: -6
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 0.32
System 0.02
Elapsed 0.37

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.67
System 0.03
Elapsed 0.74

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.56
System 0.02
Elapsed 0.61

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.40
System 0.04
Elapsed 0.47

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.18
System 0.03
Elapsed 1.26

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -385.3152 eV
Kinetic Energy 408.0693 eV
Coulomb (Steric+OrbInt) Energy -41.4141 eV
XC Energy -402.0592 eV
Solvation -42.7752 eV
Total Bonding Energy -463.4945 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000073834
Orthogonalized Fragments: 0.00043781403820
SCF: 0.00030754384122

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
3.90020587 -1.36673793 0.17697136 4.13653203

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.02806970 7.58564251 -9.90125073 13.54026099 11.20485176 1.48780871

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 4.211444 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.420 41.586 222.386 313.392
Internal Energy (kcal.mol-1): 0.889 0.889 133.235 135.013
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 215.261 221.223
G (kJ.mol-1 // kcal.mol-1) -44544 // -10646.3

QTAIM

Geometry in the CP search

Atom x y z
W 0.090863 -2.520224 2.531247
W 0.105004 2.459241 -2.482354
W -0.136263 2.528731 2.526938
W 2.392453 -2.584998 0.013712
W -2.558521 2.464444 0.091589
W -2.575347 -2.494004 -0.122897
W -2.445594 -0.313725 -2.643383
W -2.530136 0.136626 2.562918
W 2.529011 -0.160988 2.501273
W 2.576907 0.114947 -2.524284
Si -0.084377 -0.032762 -0.031791
Mo 2.540956 2.547945 -0.083741
O 0.883923 -0.991899 0.912854
O -1.121804 -0.931087 -0.930033
O 0.900024 0.900197 -0.977898
O -0.969279 0.955877 0.971856
O -3.030396 -1.115721 1.188806
O 3.021617 -1.135932 -1.124001
O -3.024576 1.163280 -1.078012
O 3.016280 1.160741 1.162701
O 1.311649 -1.201730 -3.113638
O 1.129999 1.133746 2.952984
O -1.132954 1.100772 -2.975507
O -1.156768 -1.116576 3.052621
O -1.119179 3.012842 -1.113128
O -1.204617 -2.966855 1.221385
O 1.148892 3.029538 1.148849
O 1.135701 -3.054427 -1.191007
O 3.371216 -1.515128 1.519723
O -3.485900 -1.591465 -1.538150
O 3.436634 1.522080 -1.471357
O -3.434305 1.551492 1.597216
O 1.479123 -1.499980 3.442950
O 1.550421 1.485962 -3.417461
O -1.509508 1.527217 3.475748
O -1.763961 -1.501863 -3.736097
O -1.552816 -3.643112 -1.290533
O -1.496411 3.423793 1.546164
O 1.479312 -3.432905 1.538610
O 1.531123 3.393177 -1.522456
O -0.225363 -3.718981 3.756508
O 3.854642 -0.120458 -3.686842
O -0.204070 3.657998 -3.712422
O 0.233539 3.719949 3.746973
O 3.662504 -3.765880 -0.223100
O 3.733965 3.760552 0.240309
O -3.737102 3.726200 -0.194662
O -3.834737 -3.637357 0.261357
O -3.801148 0.300839 -3.583517
O -3.730125 -0.188783 3.783675
O 3.719009 0.183158 3.727968
H 1.041186 -1.893471 -2.437400
H -0.583795 -3.386131 -1.310762

Total CPs

Type CP Number
3,-3 53
3,+1 38
3,-1 80
3,+3 9

CP type: (3,-3) Atom

CP # x y z rho
1 0.090863 -2.520224 2.531247 0.4361414E+07
2 0.105004 2.459241 -2.482354 0.4361414E+07
3 -0.136263 2.528731 2.526938 0.4361414E+07
4 2.392453 -2.584998 0.013712 0.4361415E+07
5 -2.558521 2.464444 0.091589 0.4361414E+07
6 -2.575347 -2.494004 -0.122897 0.4361414E+07
7 -2.445594 -0.313725 -2.643383 0.4361414E+07
8 -2.530136 0.136626 2.562918 0.4361414E+07
9 2.529011 -0.160988 2.501273 0.4361414E+07
10 2.576907 0.114947 -2.524284 0.4361415E+07
11 -0.084377 -0.032762 -0.031791 0.1943307E+04
12 2.540956 2.547945 -0.083741 0.1240650E+06
13 0.883923 -0.991899 0.912854 0.3186709E+03
14 -1.121804 -0.931087 -0.930033 0.3186394E+03
15 0.900024 0.900197 -0.977898 0.3186703E+03
16 -0.969279 0.955877 0.971856 0.3186647E+03
17 -3.030396 -1.115721 1.188806 0.3188763E+03
18 3.021617 -1.135932 -1.124001 0.3188560E+03
19 -3.024576 1.163280 -1.078012 0.3190483E+03
20 3.016280 1.160741 1.162701 0.3189399E+03
21 1.311649 -1.201730 -3.113638 0.3187277E+03
22 1.129999 1.133746 2.952984 0.3188825E+03
23 -1.132954 1.100772 -2.975507 0.3188439E+03
24 -1.156768 -1.116576 3.052621 0.3188750E+03
25 -1.119179 3.012842 -1.113128 0.3188646E+03
26 -1.204617 -2.966855 1.221385 0.3188812E+03
27 1.148892 3.029538 1.148849 0.3189467E+03
28 1.135701 -3.054427 -1.191007 0.3191348E+03
29 3.371216 -1.515128 1.519723 0.3189997E+03
30 -3.485900 -1.591465 -1.538150 0.3189442E+03
31 3.436634 1.522080 -1.471357 0.3190235E+03
32 -3.434305 1.551492 1.597216 0.3189495E+03
33 1.479123 -1.499980 3.442950 0.3189488E+03
34 1.550421 1.485962 -3.417461 0.3189624E+03
35 -1.509508 1.527217 3.475748 0.3189520E+03
36 -1.763961 -1.501863 -3.736097 0.3192838E+03
37 -1.552816 -3.643112 -1.290533 0.3187317E+03
38 -1.496411 3.423793 1.546164 0.3189783E+03
39 1.479312 -3.432905 1.538610 0.3189423E+03
40 1.531123 3.393177 -1.522456 0.3190226E+03
41 -0.225363 -3.718981 3.756508 0.3193054E+03
42 3.854642 -0.120458 -3.686842 0.3192966E+03
43 -0.204070 3.657998 -3.712422 0.3193060E+03
44 0.233539 3.719949 3.746973 0.3192957E+03
45 3.662504 -3.765880 -0.223100 0.3192700E+03
46 3.733965 3.760552 0.240309 0.3194450E+03
47 -3.737102 3.726200 -0.194662 0.3192729E+03
48 -3.834737 -3.637357 0.261357 0.3193096E+03
49 -3.801148 0.300839 -3.583517 0.3192387E+03
50 -3.730125 -0.188783 3.783675 0.3193071E+03
51 3.719009 0.183158 3.727968 0.3192976E+03
52 1.041186 -1.893471 -2.437400 0.4312948E+00
53 -0.583795 -3.386131 -1.310762 0.4341414E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -2.189137 1.243455 1.251214 0.2880049E-01 0.1103828E+00 0.1690745E-01 0.1689318E+01 -0.4219429E+01 0.2616679E-01 -0.2473787E-01 0.1428913E-02
58 -0.583669 0.466029 -1.652624 0.9795843E-02 0.4001062E-01 0.1243634E-02 0.7723976E+00 -0.1418268E+01 0.7956107E-02 -0.5909560E-02 0.2046547E-02
60 -1.735148 0.533267 -0.459302 0.1007993E-01 0.4047025E-01 0.1287576E-02 0.8008908E+00 -0.1431116E+01 0.8095552E-02 -0.6073542E-02 0.2022010E-02
62 -1.236646 1.226093 2.202282 0.2832827E-01 0.1080657E+00 0.1600120E-01 0.1678645E+01 -0.3884964E+01 0.2556945E-01 -0.2412247E-01 0.1446978E-02
64 -0.259506 -0.495063 -3.044128 0.3853725E-02 0.1506983E-01 0.2002407E-03 0.4331509E+00 -0.1544894E+01 0.2783618E-02 -0.1799779E-02 0.9838397E-03
66 -0.337236 -1.085440 -2.594130 0.3958065E-02 0.1573951E-01 0.1824629E-03 0.4336042E+00 -0.1316734E+01 0.2907615E-02 -0.1880352E-02 0.1027263E-02
69 -0.547344 -0.523297 1.686232 0.8746691E-02 0.3493944E-01 0.9189735E-03 0.7323245E+00 -0.1384890E+01 0.6889366E-02 -0.5043871E-02 0.1845495E-02
71 0.246383 -1.521656 -1.670618 0.5773953E-02 0.2245714E-01 0.5469597E-03 0.5702265E+00 -0.2198979E+01 0.4276426E-02 -0.2938567E-02 0.1337860E-02
72 -1.739102 -0.464070 0.570247 0.9687944E-02 0.3929152E-01 0.1184445E-02 0.7721477E+00 -0.1404832E+01 0.7812705E-02 -0.5802531E-02 0.2010174E-02
73 1.643410 -0.540814 -0.531986 0.8632793E-02 0.3463078E-01 0.8958488E-03 0.7228859E+00 -0.1377196E+01 0.6814885E-02 -0.4972074E-02 0.1842811E-02
74 0.491220 0.464820 1.651404 0.8791934E-02 0.3567634E-01 0.9670519E-03 0.7233917E+00 -0.1394705E+01 0.7021390E-02 -0.5123693E-02 0.1897697E-02
75 -2.785504 -0.215627 -0.204120 0.5661902E-02 0.2341481E-01 0.4562775E-03 0.5293299E+00 -0.1278922E+01 0.4418892E-02 -0.2984081E-02 0.1434811E-02
78 0.383512 -0.790736 -1.773958 0.5641066E-02 0.2221894E-01 0.4745473E-03 0.5544024E+00 -0.1748954E+01 0.4216417E-02 -0.2878098E-02 0.1338319E-02
81 0.172219 -0.182360 2.925313 0.5924992E-02 0.2476406E-01 0.6652604E-03 0.5398473E+00 -0.2352913E+01 0.4684377E-02 -0.3177739E-02 0.1506638E-02
83 0.319752 -1.751207 -0.688051 0.7204034E-02 0.2780033E-01 0.7457815E-03 0.6660745E+00 -0.1751870E+01 0.5404934E-02 -0.3859785E-02 0.1545149E-02
86 1.199039 -2.199879 1.165792 0.2926313E-01 0.1143865E+00 0.1834054E-01 0.1674068E+01 -0.4662024E+01 0.2704320E-01 -0.2548977E-01 0.1553428E-02
92 1.235665 -1.179336 2.150768 0.2705130E-01 0.1017437E+00 0.1396519E-01 0.1651021E+01 -0.3574812E+01 0.2395649E-01 -0.2247706E-01 0.1479435E-02
94 1.821656 -1.765676 -1.742971 0.1394014E-01 0.6590832E-01 0.3224723E-02 0.8442117E+00 -0.1368875E+01 0.1330308E-01 -0.1012908E-01 0.3174003E-02
95 2.112869 -1.335549 1.110039 0.2728541E-01 0.1052871E+00 0.1512607E-01 0.1618535E+01 -0.3889285E+01 0.2464830E-01 -0.2297483E-01 0.1673471E-02
98 2.945758 0.182797 -0.149693 0.5538195E-02 0.2326034E-01 0.6039717E-03 0.5135833E+00 -0.2621267E+01 0.4374478E-02 -0.2933871E-02 0.1440606E-02
99 2.136834 1.327880 -1.085648 0.2483985E-01 0.9463886E-01 0.1184404E-01 0.1539780E+01 -0.3407312E+01 0.2184494E-01 -0.2003016E-01 0.1814780E-02
101 1.663151 0.501430 0.508786 0.7623016E-02 0.2991480E-01 0.6809261E-03 0.6801505E+00 -0.1395648E+01 0.5833575E-02 -0.4188448E-02 0.1645127E-02
105 -2.277939 -1.230103 -1.271378 0.3292770E-01 0.1332127E+00 0.2431647E-01 0.1749860E+01 -0.4066799E+01 0.3191477E-01 -0.3052636E-01 0.1388411E-02
108 -0.192619 0.187371 2.916021 0.5961751E-02 0.2490139E-01 0.6925445E-03 0.5424328E+00 -0.2716507E+01 0.4713037E-02 -0.3200727E-02 0.1512310E-02
109 -1.778395 -1.701177 1.795187 0.1247222E-01 0.6271564E-01 0.2620938E-02 0.7370163E+00 -0.1251720E+01 0.1237854E-01 -0.9078174E-02 0.3300368E-02
110 0.001588 -2.936348 0.059443 0.4961850E-02 0.2009962E-01 0.4507831E-03 0.4948778E+00 -0.2635325E+01 0.3764389E-02 -0.2503873E-02 0.1260516E-02
112 -0.251616 -2.248757 -1.087546 0.7498089E-02 0.2961346E-01 0.9237011E-03 0.6684081E+00 -0.1979558E+01 0.5760321E-02 -0.4117278E-02 0.1643043E-02
113 -0.626908 -1.656882 0.515265 0.9125735E-02 0.3630138E-01 0.1014391E-02 0.7564898E+00 -0.1408495E+01 0.7194464E-02 -0.5313584E-02 0.1880881E-02
118 2.943349 -0.138374 0.165022 0.5573401E-02 0.2298197E-01 0.6232036E-03 0.5253230E+00 -0.3529765E+01 0.4333368E-02 -0.2921244E-02 0.1412124E-02
121 1.384603 2.115621 -1.041082 0.2605864E-01 0.9881276E-01 0.1194797E-01 0.1597300E+01 -0.2545760E+01 0.2304519E-01 -0.2138720E-01 0.1657997E-02
126 -1.741563 1.702778 -1.713181 0.1140626E-01 0.5526464E-01 0.2096908E-02 0.7206721E+00 -0.1293677E+01 0.1087026E-01 -0.7924360E-02 0.2945900E-02
127 -0.547566 1.650373 -0.503709 0.9253677E-02 0.3659777E-01 0.1017503E-02 0.7679784E+00 -0.1394272E+01 0.7270725E-02 -0.5392006E-02 0.1878719E-02
129 -1.312517 2.172343 1.160502 0.2906802E-01 0.1129023E+00 0.1738511E-01 0.1677269E+01 -0.3837101E+01 0.2670737E-01 -0.2518916E-01 0.1518212E-02
130 -0.191732 2.943098 0.222569 0.5906983E-02 0.2465249E-01 0.6449476E-03 0.5395462E+00 -0.2188417E+01 0.4662963E-02 -0.3162804E-02 0.1500159E-02
132 0.226174 2.932119 -0.189208 0.5904792E-02 0.2484094E-01 0.6565975E-03 0.5351219E+00 -0.2203822E+01 0.4694029E-02 -0.3177823E-02 0.1516206E-02
139 1.290654 1.112464 -2.173889 0.2911543E-01 0.1134296E+00 0.1768314E-01 0.1674012E+01 -0.4053630E+01 0.2681671E-01 -0.2527601E-01 0.1540695E-02
146 1.746082 1.760096 1.722030 0.1222946E-01 0.6132549E-01 0.2504675E-02 0.7294308E+00 -0.1244449E+01 0.1208478E-01 -0.8838183E-02 0.3246595E-02
155 0.509050 1.686264 0.489873 0.7947964E-02 0.3149049E-01 0.7541958E-03 0.6926710E+00 -0.1395513E+01 0.6157271E-02 -0.4441919E-02 0.1715351E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -1.750109 -0.610659 -1.746032 0.6709885E-01 0.2633843E+00 0.1964242E+00 0.2898779E+01 0.2898817E-01 0.7570958E-01 -0.8557309E-01 -0.9863510E-02
56 -3.178625 0.018446 -3.148118 0.2294936E+00 0.8686942E+00 0.2893123E+01 0.6823867E+01 0.2622761E-01 0.3917763E+00 -0.5663790E+00 -0.1746027E+00
57 -3.178576 -0.038066 3.222599 0.2404803E+00 0.8955145E+00 0.3156216E+01 0.7156043E+01 0.1193739E-02 0.4162666E+00 -0.6086546E+00 -0.1923880E+00
59 -2.994486 0.888962 2.036969 0.1452880E+00 0.5755903E+00 0.1125380E+01 0.4807096E+01 0.5145320E-01 0.2112200E+00 -0.2785424E+00 -0.6732239E-01
63 -2.008857 -3.089292 -0.735098 0.1504516E+00 0.5605138E+00 0.1169666E+01 0.5232247E+01 0.1173824E+00 0.2156168E+00 -0.2911051E+00 -0.7548830E-01
65 -0.232618 -1.314499 -3.376044 0.5784344E-02 0.2269689E-01 0.9364653E-03 0.5658964E+00 0.1030811E+00 0.4317985E-02 -0.2961748E-02 0.1356237E-02
70 -0.031425 0.023972 2.924377 0.6003125E-02 0.2432345E-01 0.8327816E-03 0.5617593E+00 0.2536446E+01 0.4623238E-02 -0.3165614E-02 0.1457624E-02
77 0.186397 -1.182197 -1.879788 0.5996992E-02 0.2356747E-01 0.8196854E-03 0.5787923E+00 0.7494123E+00 0.4496272E-02 -0.3100678E-02 0.1395594E-02
80 0.032275 -1.978843 -1.039789 0.7870526E-02 0.3004648E-01 0.1445697E-02 0.7142097E+00 0.6715239E+00 0.5901893E-02 -0.4292164E-02 0.1609728E-02
84 0.313770 -0.430017 0.358561 0.1370789E+00 0.7161314E+00 0.1576076E+01 0.3506751E+01 0.1839205E-02 0.2239925E+00 -0.2689522E+00 -0.4495966E-01
85 1.099496 -2.271101 -2.014360 0.4466827E-01 0.1239831E+00 0.8238385E-01 0.3125473E+01 0.1644875E-01 0.3680993E-01 -0.4262408E-01 -0.5814153E-02
88 0.828884 -1.966366 2.998610 0.1405270E+00 0.5596779E+00 0.1052883E+01 0.4676717E+01 0.4096250E-01 0.2023403E+00 -0.2647611E+00 -0.6242081E-01
89 0.481393 -1.723072 1.689854 0.5261226E-01 0.2011750E+00 0.1063588E+00 0.2530370E+01 0.8760850E-02 0.5473947E-01 -0.5918518E-01 -0.4445716E-02
90 1.102173 -1.737719 -2.587153 0.3092819E+00 -0.1555599E+01 0.5306522E+01 -0.6265748E+01 0.3373350E-02 0.1468582E+00 -0.6826161E+00 -0.5357579E+00
91 2.946305 -0.009557 0.039817 0.5591288E-02 0.2267919E-01 0.7147562E-03 0.5351869E+00 0.3521993E+01 0.4285598E-02 -0.2901399E-02 0.1384199E-02
93 1.609293 -1.754018 0.460452 0.5165153E-01 0.1954729E+00 0.1012269E+00 0.2525410E+01 0.7392959E-02 0.5314753E-01 -0.5742684E-01 -0.4279309E-02
96 1.958777 -0.871190 2.986491 0.1423025E+00 0.5600950E+00 0.1073955E+01 0.4772060E+01 0.3343785E-01 0.2047161E+00 -0.2694085E+00 -0.6469237E-01
97 3.017815 0.861450 -1.953806 0.1377473E+00 0.5568364E+00 0.1023253E+01 0.4546644E+01 0.3655135E-01 0.1982951E+00 -0.2573811E+00 -0.5908600E-01
100 2.994628 1.993480 -0.816106 0.1344036E+00 0.5283867E+00 0.9342078E+00 0.4599168E+01 0.4221534E-01 0.1893203E+00 -0.2465439E+00 -0.5722358E-01
102 -3.042676 -2.003366 -0.879999 0.1561557E+00 0.6099486E+00 0.1307354E+01 0.5115835E+01 0.7365374E-01 0.2316746E+00 -0.3108620E+00 -0.7918745E-01
103 -2.800438 -1.759256 0.575736 0.1343779E+00 0.5630047E+00 0.1004984E+01 0.4315000E+01 0.9311405E-02 0.1950577E+00 -0.2493642E+00 -0.5430650E-01
104 -2.737296 0.458714 -1.816515 0.6856149E-01 0.2849770E+00 0.2237991E+00 0.2777178E+01 0.8869233E-02 0.8047249E-01 -0.8970074E-01 -0.9228244E-02
106 -1.811611 -1.675641 -0.518749 0.6318937E-01 0.2456142E+00 0.1674593E+00 0.2812547E+01 0.1317709E-01 0.6971908E-01 -0.7803463E-01 -0.8315544E-02
111 -1.843713 -2.729076 0.589501 0.1274633E+00 0.5355147E+00 0.9024450E+00 0.4154164E+01 0.1914621E-01 0.1819448E+00 -0.2300109E+00 -0.4806611E-01
114 -0.448360 0.375167 0.383079 0.1350955E+00 0.7025916E+00 0.1517183E+01 0.3488550E+01 0.3759562E-02 0.2192247E+00 -0.2628015E+00 -0.4357678E-01
115 1.712223 -2.831107 -0.631155 0.2045198E+00 0.8034268E+00 0.2326070E+01 0.6089184E+01 0.5813177E-02 0.3377467E+00 -0.4746367E+00 -0.1368900E+00
116 1.900067 -3.016601 0.825472 0.1340137E+00 0.5220471E+00 0.9369073E+00 0.4632533E+01 0.3132220E-01 0.1877745E+00 -0.2450373E+00 -0.5726277E-01
117 2.712982 -1.809951 -0.590312 0.1379095E+00 0.5711053E+00 0.1055651E+01 0.4441751E+01 0.1096475E-01 0.2008804E+00 -0.2589844E+00 -0.5810404E-01
119 3.178499 3.195978 0.088439 0.2307149E+00 0.8328538E+00 0.2819484E+01 0.7180762E+01 0.4054436E-03 0.3879975E+00 -0.5677816E+00 -0.1797841E+00
120 1.693107 1.699537 -0.527136 0.3730648E-01 0.1442140E+00 0.4859853E-01 0.1990274E+01 0.9681941E-02 0.3599505E-01 -0.3593661E-01 0.5844357E-04
122 -2.794881 1.760054 -0.536790 0.1973403E+00 0.8081710E+00 0.2237187E+01 0.5703432E+01 0.2119622E-01 0.3267514E+00 -0.4514600E+00 -0.1247086E+00
123 -3.005889 1.971688 0.892554 0.1350398E+00 0.5256187E+00 0.9497577E+00 0.4659923E+01 0.3171467E-01 0.1896591E+00 -0.2479135E+00 -0.5825439E-01
124 -1.985856 2.955242 0.859394 0.1124487E+00 0.4478215E+00 0.6417401E+00 0.4031179E+01 0.1459572E-01 0.1498556E+00 -0.1877558E+00 -0.3790022E-01
125 0.016440 2.946344 0.018003 0.6000071E-02 0.2417661E-01 0.8465757E-03 0.5646923E+00 0.1809507E+01 0.4598282E-02 -0.3152413E-02 0.1445870E-02
131 -0.861944 2.990526 1.992357 0.1599943E+00 0.6258324E+00 0.1372746E+01 0.5191934E+01 0.5150183E-01 0.2396921E+00 -0.3229261E+00 -0.8323399E-01
133 -0.571428 -1.769328 2.793490 0.1370698E+00 0.5726688E+00 0.1047448E+01 0.4384761E+01 0.9972550E-02 0.2000705E+00 -0.2569737E+00 -0.5690326E-01
134 -0.007091 -3.274061 -1.263299 0.3802984E-01 0.1129397E+00 0.6241804E-01 0.2624061E+01 0.1209062E-02 0.3117165E-01 -0.3410837E-01 -0.2936720E-02
135 -0.078858 -3.167928 3.193186 0.2400447E+00 0.8963542E+00 0.3150261E+01 0.7127769E+01 0.2450790E-02 0.4156010E+00 -0.6071134E+00 -0.1915124E+00
136 0.497268 1.645646 -1.695772 0.5998337E-01 0.2309735E+00 0.1463517E+00 0.2742221E+01 0.1040370E-01 0.6488643E-01 -0.7202949E-01 -0.7143055E-02
137 3.078511 -3.223037 -0.112956 0.2356592E+00 0.8782555E+00 0.3024127E+01 0.7054501E+01 0.1234765E-01 0.4045282E+00 -0.5894925E+00 -0.1849643E+00
138 2.892972 -2.010157 0.806843 0.9936786E-01 0.3950816E+00 0.4870663E+00 0.3718230E+01 0.2468805E-02 0.1270555E+00 -0.1553405E+00 -0.2828504E-01
140 -1.718860 0.540695 1.733985 0.5132031E-01 0.1954459E+00 0.9947853E-01 0.2498822E+01 0.8645571E-02 0.5292368E-01 -0.5698588E-01 -0.4062199E-02
141 -1.745890 0.436594 -2.803894 0.1327343E+00 0.5568472E+00 0.9916646E+00 0.4274144E+01 0.1101703E-01 0.1919764E+00 -0.2447410E+00 -0.5276462E-01
142 -1.976677 0.875748 3.030838 0.1401259E+00 0.5517517E+00 0.1034907E+01 0.4721359E+01 0.3977107E-01 0.2005010E+00 -0.2630642E+00 -0.6256311E-01
143 -0.547032 1.709103 1.716693 0.5225534E-01 0.2019593E+00 0.1060854E+00 0.2492110E+01 0.1693628E-01 0.5463091E-01 -0.5877200E-01 -0.4141090E-02
144 0.829422 -2.988940 1.991562 0.1459472E+00 0.5739991E+00 0.1129899E+01 0.4856929E+01 0.5203141E-01 0.2118279E+00 -0.2801560E+00 -0.6832811E-01
145 2.771313 0.542643 1.785324 0.1386967E+00 0.5816166E+00 0.1080855E+01 0.4403046E+01 0.1406947E-01 0.2036396E+00 -0.2618751E+00 -0.5823547E-01
147 1.995492 2.974296 -0.842465 0.1326064E+00 0.5185316E+00 0.9010548E+00 0.4582602E+01 0.4888139E-01 0.1854313E+00 -0.2412296E+00 -0.5579836E-01
148 1.801289 2.783516 0.568821 0.1381642E+00 0.5846724E+00 0.1060024E+01 0.4352045E+01 0.2061339E-01 0.2034671E+00 -0.2607661E+00 -0.5729899E-01
149 3.267383 -0.011551 -3.152667 0.2399503E+00 0.8865345E+00 0.3121977E+01 0.7201996E+01 0.3353565E-02 0.4137898E+00 -0.6059460E+00 -0.1921562E+00
150 3.172056 0.024167 3.164380 0.2400171E+00 0.8841615E+00 0.3118577E+01 0.7224678E+01 0.4844158E-02 0.4135178E+00 -0.6059953E+00 -0.1924775E+00
151 2.773939 1.810513 0.574646 0.1368509E+00 0.5769824E+00 0.1035995E+01 0.4340402E+01 0.1730813E-01 0.2005111E+00 -0.2567765E+00 -0.5626545E-01
152 -2.981777 -0.987080 -2.044492 0.1294584E+00 0.4956789E+00 0.8607365E+00 0.4605710E+01 0.3401041E-01 0.1777362E+00 -0.2315527E+00 -0.5381649E-01
153 -2.076730 -0.955352 -3.232553 0.2340786E+00 0.8948489E+00 0.3037480E+01 0.6846462E+01 0.1726348E-01 0.4044143E+00 -0.5851165E+00 -0.1807021E+00
154 -0.601743 -2.741350 1.828241 0.1565061E+00 0.6627241E+00 0.1413509E+01 0.4726058E+01 0.2351358E-01 0.2409570E+00 -0.3162330E+00 -0.7527601E-01
156 0.537444 1.781754 2.737844 0.1431821E+00 0.6046510E+00 0.1159268E+01 0.4466043E+01 0.1109406E-01 0.2132917E+00 -0.2754207E+00 -0.6212897E-01
157 -0.549647 2.736666 -1.749207 0.1481603E+00 0.6193869E+00 0.1236018E+01 0.4615345E+01 0.1397530E-01 0.2223430E+00 -0.2898392E+00 -0.6749626E-01
158 0.546895 2.778953 1.790185 0.1366753E+00 0.5710434E+00 0.1043964E+01 0.4376169E+01 0.1213586E-01 0.1992982E+00 -0.2558355E+00 -0.5653731E-01
159 -0.060198 3.106531 -3.146953 0.2386553E+00 0.9023582E+00 0.3141105E+01 0.7012174E+01 0.1985797E-02 0.4140386E+00 -0.6024876E+00 -0.1884490E+00
160 0.062493 3.172134 3.186103 0.2389766E+00 0.8918947E+00 0.3119526E+01 0.7110365E+01 0.4583739E-02 0.4128865E+00 -0.6027993E+00 -0.1899128E+00
161 1.902469 -0.594349 -2.809859 0.1539651E+00 0.5915037E+00 0.1260563E+01 0.5152599E+01 0.1119955E+00 0.2255748E+00 -0.3032737E+00 -0.7769891E-01
162 1.706427 0.501887 -1.720768 0.4674260E-01 0.1763860E+00 0.7906066E-01 0.2369576E+01 0.1508054E-01 0.4681266E-01 -0.4952883E-01 -0.2716165E-02
163 -3.195026 3.145919 -0.061681 0.2357377E+00 0.8798621E+00 0.3024804E+01 0.7045529E+01 0.1033490E-01 0.4049393E+00 -0.5899130E+00 -0.1849738E+00
164 -1.794847 -0.532077 2.806849 0.1462802E+00 0.6172670E+00 0.1214993E+01 0.4533666E+01 0.1373582E-01 0.2194813E+00 -0.2846458E+00 -0.6516451E-01
165 -0.517707 -0.401920 -0.402855 0.1427817E+00 0.7697304E+00 0.1769486E+01 0.3491901E+01 0.3166151E-01 0.2402810E+00 -0.2881294E+00 -0.4784840E-01
166 0.871697 1.932134 -2.961606 0.1313676E+00 0.5169032E+00 0.8985483E+00 0.4525688E+01 0.3844696E-01 0.1836232E+00 -0.2380205E+00 -0.5439735E-01
167 0.862746 2.938808 -1.961485 0.1384626E+00 0.5485891E+00 0.1016764E+01 0.4655004E+01 0.4207883E-01 0.1978350E+00 -0.2585228E+00 -0.6068775E-01
168 -2.779654 -0.530580 1.827049 0.1456771E+00 0.6106152E+00 0.1195883E+01 0.4551601E+01 0.1133633E-01 0.2175724E+00 -0.2824910E+00 -0.6491861E-01
169 -3.255780 -3.111296 0.083017 0.2391989E+00 0.9140251E+00 0.3186603E+01 0.6948968E+01 0.2819854E-02 0.4169847E+00 -0.6054630E+00 -0.1884784E+00
170 -1.730555 1.680570 0.529496 0.5296058E-01 0.2018404E+00 0.1076764E+00 0.2549918E+01 0.1363599E-01 0.5508492E-01 -0.5970974E-01 -0.4624821E-02
171 -1.789029 2.742233 -0.546512 0.1347104E+00 0.5595852E+00 0.1006329E+01 0.4359287E+01 0.9129202E-02 0.1949055E+00 -0.2499148E+00 -0.5500926E-01
172 0.320540 0.352879 -0.424403 0.1386123E+00 0.7298455E+00 0.1624997E+01 0.3505246E+01 0.5571716E-02 0.2282362E+00 -0.2740111E+00 -0.4577486E-01
173 -0.866076 1.985238 3.015329 0.1417610E+00 0.5579869E+00 0.1063522E+01 0.4759745E+01 0.4101910E-01 0.2036593E+00 -0.2678219E+00 -0.6416257E-01
174 2.795477 -0.553729 -1.776230 0.1440659E+00 0.5987996E+00 0.1161073E+01 0.4556173E+01 0.1343577E-01 0.2134764E+00 -0.2772529E+00 -0.6377648E-01
175 2.963893 -0.885248 1.965825 0.1716010E+00 0.6723376E+00 0.1599668E+01 0.5431155E+01 0.5676798E-01 0.2642050E+00 -0.3603256E+00 -0.9612062E-01
176 1.674607 -0.569751 1.677000 0.4467573E-01 0.1683496E+00 0.7058123E-01 0.2302434E+01 0.2383250E-01 0.4420884E-01 -0.4633028E-01 -0.2121441E-02
177 2.018908 0.843769 -2.983438 0.1474826E+00 0.5794775E+00 0.1160610E+01 0.4895659E+01 0.4285578E-01 0.2147848E+00 -0.2847002E+00 -0.6991540E-01
178 1.780736 0.525782 2.726103 0.1336213E+00 0.5637041E+00 0.9970521E+00 0.4269281E+01 0.1027186E-01 0.1942262E+00 -0.2475263E+00 -0.5330013E-01
179 -0.555038 1.729733 -2.730436 0.1527837E+00 0.6566216E+00 0.1358963E+01 0.4582401E+01 0.1973441E-01 0.2348079E+00 -0.3054604E+00 -0.7065251E-01
180 -0.799771 -3.441319 -1.305180 0.3130889E+00 -0.1611937E+01 0.5490159E+01 -0.6171318E+01 0.2034289E-02 0.1458345E+00 -0.6946533E+00 -0.5488188E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
61 -2.399842 0.043707 0.079039 0.5326549E-02 0.2237185E-01 0.2483891E-03 0.5004044E+00 -0.3061535E+00 0.4195099E-02 -0.2797235E-02 0.1397864E-02
67 1.087786 1.082645 1.031915 0.4615996E-02 0.1822553E-01 0.1184702E-03 0.4838479E+00 -0.1528770E+00 0.3405020E-02 -0.2253659E-02 0.1151361E-02
68 -1.134724 -1.075495 1.140510 0.5235076E-02 0.2076918E-01 0.1512731E-03 0.5236794E+00 -0.1186326E+00 0.3914713E-02 -0.2637131E-02 0.1277582E-02
76 2.273268 0.009046 0.021145 0.4513104E-02 0.1868656E-01 0.1513195E-03 0.4545093E+00 -0.2765211E+00 0.3468311E-02 -0.2264981E-02 0.1203329E-02
79 0.893674 -1.135904 -1.233695 0.4360683E-02 0.1689816E-01 0.1262109E-03 0.4746403E+00 -0.5328611E+00 0.3150549E-02 -0.2076559E-02 0.1073990E-02
82 -0.003657 -0.029928 2.284686 0.4961410E-02 0.2064608E-01 0.1874880E-03 0.4817083E+00 -0.2606245E+00 0.3855405E-02 -0.2549289E-02 0.1306116E-02
87 -0.130844 -2.367040 -0.117163 0.4262155E-02 0.1742333E-01 0.1350685E-03 0.4431295E+00 -0.2225199E+00 0.3225588E-02 -0.2095344E-02 0.1130245E-02
107 -1.147803 1.088419 -1.099351 0.5374706E-02 0.2119266E-01 0.1565217E-03 0.5362314E+00 -0.2173325E+00 0.4005617E-02 -0.2713069E-02 0.1292548E-02
128 0.023455 2.277261 0.021510 0.4843753E-02 0.2007902E-01 0.1748899E-03 0.4758906E+00 -0.2824559E+00 0.3744646E-02 -0.2469537E-02 0.1275110E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 89 1 13 2.363031 2.363676 27
2 133 1 24 1.949011 1.949382 25
3 154 1 26 1.895649 1.896065 23
4 88 1 33 1.949196 1.949789 26
5 144 1 39 1.935486 1.936020 23
6 135 1 41 1.743067 1.743074 22
7 84 2 13 1.658283 1.658293 24
8 165 2 14 1.640147 1.640215 20
9 172 2 15 1.653655 1.653667 20
10 114 2 16 1.663660 1.663666 24
11 136 3 15 2.307826 2.308442 27
12 179 3 23 1.902939 1.903285 23
13 157 3 25 1.918300 1.918730 23
14 166 3 34 1.977607 1.978141 23
15 167 3 40 1.956388 1.956897 23
16 159 3 43 1.745168 1.745180 21
17 143 4 16 2.363486 2.364180 27
18 156 4 22 1.931558 1.931934 23
19 158 4 27 1.949759 1.950140 23
20 173 4 35 1.946554 1.947036 23
21 131 4 38 1.900803 1.901310 25
22 160 4 44 1.744775 1.744786 23
23 93 5 13 2.371094 2.371737 30
24 117 5 18 1.946800 1.947112 23
25 115 5 28 1.803091 1.803195 22
26 138 5 29 2.090614 2.091105 27
27 116 5 39 1.969286 1.969823 23
28 137 5 45 1.750312 1.750327 23
29 120 6 15 2.491434 2.492006 29
30 151 6 20 1.924548 1.925088 23
31 148 6 27 1.920691 1.921262 23
32 100 6 31 1.944252 1.944972 23
33 147 6 40 1.950406 1.951135 23
34 119 6 46 1.731674 1.731690 24
35 170 7 16 2.361427 2.361960 27
36 122 7 19 1.810580 1.810916 25
37 171 7 25 1.955451 1.955773 25
38 123 7 32 1.966569 1.967085 26
39 124 7 38 2.040642 2.041143 27
40 163 7 47 1.750148 1.750161 22
41 106 8 14 2.281878 2.282693 27
42 103 8 17 1.956348 1.956798 25
43 111 8 26 1.977266 1.977655 25
44 102 8 30 1.909614 1.910157 23
45 63 8 37 1.931163 1.932250 23
46 169 8 48 1.743837 1.743855 22
47 55 9 14 2.251472 2.252334 27
48 104 9 19 2.228711 2.229028 26
49 141 9 23 1.958094 1.958482 25
50 152 9 30 1.984036 1.984584 23
51 153 9 36 1.752233 1.752239 21
52 56 9 49 1.760417 1.760443 23
53 140 10 16 2.374642 2.375290 27
54 168 10 17 1.925310 1.925717 23
55 164 10 24 1.922618 1.923018 23
56 59 10 32 1.936995 1.937540 23
57 142 10 35 1.951585 1.952154 26
58 57 10 50 1.742445 1.742452 21
59 176 11 13 2.433065 2.433702 27
60 145 11 20 1.943238 1.943651 23
61 178 11 22 1.958982 1.959354 23
62 175 11 29 1.872551 1.873004 24
63 96 11 33 1.944715 1.945246 27
64 150 11 51 1.743362 1.743373 21
65 162 12 15 2.412440 2.413003 27
66 174 12 18 1.929575 1.930033 23
67 161 12 21 1.918816 1.920065 25
68 97 12 31 1.956479 1.956983 23
69 177 12 34 1.931611 1.932171 24
70 149 12 42 1.743434 1.743440 22
71 77 14 21 3.280712 3.356340 37
72 80 14 28 3.110146 3.111828 33
73 91 18 20 3.240948 3.245831 35
74 65 21 36 3.152288 3.156785 35
75 90 21 52 1.004467 1.004560 18
76 70 22 24 3.209857 3.215124 35
77 125 25 27 3.203274 3.207753 35
78 85 28 52 1.705945 1.712037 28
79 134 28 53 1.755288 1.756636 24
80 180 37 53 1.002721 1.002833 20

Timing

Factor
Cpu 54276.41
System 1753.08
Elapsed 57057.08


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