GENERAL INFO

Title: /PMo P01Mo11O39-2H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114996
Program: ADF 2019
Author: Buils, Jordi
Formula: H2Mo11O39P
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: -5
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 0.36
System 0.01
Elapsed 0.40

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.58
System 0.03
Elapsed 0.66

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.74
System 0.03
Elapsed 0.82

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.44
System 0.04
Elapsed 0.52

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -326.9927 eV
Kinetic Energy 403.0524 eV
Coulomb (Steric+OrbInt) Energy -145.4092 eV
XC Energy -342.3998 eV
Solvation -29.5633 eV
Total Bonding Energy -441.3125 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000088536
Orthogonalized Fragments: 0.00038725187255
SCF: 0.00017384868373

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
1.69655794 -1.53727170 -0.16673950 2.29549889

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.14563792 5.23745221 -6.09247551 9.41202012 9.37022922 2.73361781

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 4.217886 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.222 40.527 220.357 309.106
Internal Energy (kcal.mol-1): 0.889 0.889 133.367 135.145
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 215.562 221.524
G (kJ.mol-1 // kcal.mol-1) -42397.8 // -10133.3

QTAIM

Geometry in the CP search

Atom x y z
Mo 0.086312 -2.653402 2.508186
Mo 0.037627 2.572409 -2.433330
Mo -0.094334 2.600557 2.491093
Mo 2.471704 -2.543876 -0.062686
Mo 2.599652 2.487102 -0.060026
Mo -2.679366 2.437839 0.119920
Mo -2.664536 -2.474350 -0.096703
Mo -2.409413 -0.280836 -2.722130
Mo -2.472405 0.095204 2.661771
Mo 2.495262 -0.191137 2.592974
Mo 2.557273 0.143917 -2.656898
P -0.079011 -0.026802 -0.025596
O 0.829760 -0.950928 0.857370
O -1.019125 -0.886926 -0.908482
O 0.847187 0.876363 -0.910624
O -0.922257 0.901721 0.922725
O -3.031102 -1.114558 1.198739
O 3.067483 -1.149478 -1.161161
O -3.043051 1.194274 -1.126267
O 3.026271 1.172696 1.200892
O 1.349006 -1.269662 -3.120984
O 1.137792 1.189106 2.958579
O -1.124694 1.140443 -3.006487
O -1.178782 -1.170212 3.094475
O -1.183602 3.071523 -1.130293
O -1.252320 -3.022047 1.268022
O 1.188487 3.081491 1.121411
O 1.163042 -3.093119 -1.160220
O 3.328761 -1.484964 1.553216
O -3.439828 -1.536121 -1.545517
O 3.413038 1.457324 -1.490425
O -3.431447 1.512232 1.599632
O 1.407895 -1.491991 3.455957
O 1.516936 1.475481 -3.427593
O -1.491382 1.543179 3.440201
O -1.682689 -1.515313 -3.710643
O -1.569187 -3.600564 -1.233286
O -1.499311 3.393826 1.505401
O 1.502137 -3.407688 1.550907
O 1.544471 3.338904 -1.525292
O -0.204802 -3.823373 3.748953
O 3.822346 -0.085594 -3.814001
O -0.213454 3.744866 -3.682545
O 0.229157 3.796610 3.700155
O 3.728141 -3.736493 -0.222085
O 3.810809 3.692895 0.200942
O -3.843471 3.695726 -0.158256
O -3.930849 -3.598333 0.250070
O -3.746451 0.270217 -3.697604
O -3.692342 -0.190429 3.854317
O 3.672495 0.150615 3.814995
H 1.091638 -1.932784 -2.412662
H -0.598597 -3.360553 -1.208634

Total CPs

Type CP Number
3,-3 53
3,+1 38
3,-1 77
3,+3 13

CP type: (3,-3) Atom

CP # x y z rho
1 0.086312 -2.653402 2.508186 0.1240649E+06
2 0.037627 2.572409 -2.433330 0.1240649E+06
3 -0.094334 2.600557 2.491093 0.1240649E+06
4 2.471704 -2.543876 -0.062686 0.1240649E+06
5 2.599652 2.487102 -0.060026 0.1240650E+06
6 -2.679366 2.437839 0.119920 0.1240649E+06
7 -2.664536 -2.474350 -0.096703 0.1240650E+06
8 -2.409413 -0.280836 -2.722130 0.1240648E+06
9 -2.472405 0.095204 2.661771 0.1240649E+06
10 2.495262 -0.191137 2.592974 0.1240650E+06
11 2.557273 0.143917 -2.656898 0.1240650E+06
12 -0.079011 -0.026802 -0.025596 0.2439536E+04
13 0.829760 -0.950928 0.857370 0.3187932E+03
14 -1.019125 -0.886926 -0.908482 0.3187881E+03
15 0.847187 0.876363 -0.910624 0.3187941E+03
16 -0.922257 0.901721 0.922725 0.3187860E+03
17 -3.031102 -1.114558 1.198739 0.3190155E+03
18 3.067483 -1.149478 -1.161161 0.3190225E+03
19 -3.043051 1.194274 -1.126267 0.3192001E+03
20 3.026271 1.172696 1.200892 0.3190417E+03
21 1.349006 -1.269662 -3.120984 0.3188063E+03
22 1.137792 1.189106 2.958579 0.3190210E+03
23 -1.124694 1.140443 -3.006487 0.3189727E+03
24 -1.178782 -1.170212 3.094475 0.3190568E+03
25 -1.183602 3.071523 -1.130293 0.3190489E+03
26 -1.252320 -3.022047 1.268022 0.3190463E+03
27 1.188487 3.081491 1.121411 0.3190111E+03
28 1.163042 -3.093119 -1.160220 0.3192645E+03
29 3.328761 -1.484964 1.553216 0.3191404E+03
30 -3.439828 -1.536121 -1.545517 0.3190661E+03
31 3.413038 1.457324 -1.490425 0.3190778E+03
32 -3.431447 1.512232 1.599632 0.3190829E+03
33 1.407895 -1.491991 3.455957 0.3190799E+03
34 1.516936 1.475481 -3.427593 0.3191320E+03
35 -1.491382 1.543179 3.440201 0.3190840E+03
36 -1.682689 -1.515313 -3.710643 0.3194503E+03
37 -1.569187 -3.600564 -1.233286 0.3188137E+03
38 -1.499311 3.393826 1.505401 0.3191142E+03
39 1.502137 -3.407688 1.550907 0.3191048E+03
40 1.544471 3.338904 -1.525292 0.3190900E+03
41 -0.204802 -3.823373 3.748953 0.3194564E+03
42 3.822346 -0.085594 -3.814001 0.3194504E+03
43 -0.213454 3.744866 -3.682545 0.3194576E+03
44 0.229157 3.796610 3.700155 0.3194516E+03
45 3.728141 -3.736493 -0.222085 0.3194157E+03
46 3.810809 3.692895 0.200942 0.3194621E+03
47 -3.843471 3.695726 -0.158256 0.3194298E+03
48 -3.930849 -3.598333 0.250070 0.3194670E+03
49 -3.746451 0.270217 -3.697604 0.3194050E+03
50 -3.692342 -0.190429 3.854317 0.3194596E+03
51 3.672495 0.150615 3.814995 0.3194501E+03
52 1.091638 -1.932784 -2.412662 0.4332797E+00
53 -0.598597 -3.360553 -1.208634 0.4375017E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -2.198783 -1.157311 -1.275831 0.2625984E-01 0.1085773E+00 0.1699581E-01 0.1472406E+01 -0.7631928E+01 0.2475746E-01 -0.2237059E-01 0.2386866E-02
55 -2.919827 -0.197275 -0.224368 0.4973442E-02 0.2059390E-01 0.3928472E-03 0.4848821E+00 -0.1615081E+01 0.3848385E-02 -0.2548293E-02 0.1300091E-02
57 -1.734295 -0.503287 0.569065 0.9210965E-02 0.3876598E-01 0.1227917E-02 0.7194560E+00 -0.1473119E+01 0.7623098E-02 -0.5554700E-02 0.2068398E-02
60 -2.030393 2.028713 2.053419 0.1185285E-01 0.5497182E-01 0.1813447E-02 0.7724035E+00 -0.1166250E+01 0.1093115E-01 -0.8119353E-02 0.2811800E-02
61 -1.768408 1.750635 -1.742250 0.1087999E-01 0.5203384E-01 0.1859344E-02 0.7074705E+00 -0.1292132E+01 0.1020616E-01 -0.7403854E-02 0.2802303E-02
65 -0.597547 1.705226 -0.513081 0.8328840E-02 0.3403422E-01 0.9188565E-03 0.6929016E+00 -0.1438221E+01 0.6654969E-02 -0.4801383E-02 0.1853587E-02
68 0.532819 0.482604 1.664639 0.8397507E-02 0.3515361E-01 0.9881673E-03 0.6800809E+00 -0.1447953E+01 0.6855072E-02 -0.4921742E-02 0.1933330E-02
70 -1.373101 2.115166 1.046349 0.2396215E-01 0.9405755E-01 0.1169300E-01 0.1459137E+01 -0.3451596E+01 0.2139471E-01 -0.1927503E-01 0.2119679E-02
71 -0.566076 -0.570622 1.721958 0.7933369E-02 0.3262724E-01 0.8398053E-03 0.6664930E+00 -0.1432097E+01 0.6343949E-02 -0.4531088E-02 0.1812860E-02
72 0.515874 1.719009 0.530120 0.7715204E-02 0.3156277E-01 0.7727366E-03 0.6576835E+00 -0.1414656E+01 0.6125392E-02 -0.4360091E-02 0.1765301E-02
73 -0.158105 3.003767 0.155965 0.5172173E-02 0.2132652E-01 0.5072130E-03 0.4998216E+00 -0.2551329E+01 0.3998564E-02 -0.2665498E-02 0.1333066E-02
74 -0.294592 -1.125423 -2.554453 0.3817205E-02 0.1536981E-01 0.1665613E-03 0.4180103E+00 -0.1301916E+01 0.2829333E-02 -0.1816213E-02 0.1013120E-02
75 0.475685 -0.760554 -1.772548 0.5406074E-02 0.2225993E-01 0.4590511E-03 0.5154970E+00 -0.1656364E+01 0.4188110E-02 -0.2811238E-02 0.1376872E-02
78 -0.172436 -0.410749 -3.032939 0.3450004E-02 0.1359513E-01 0.1726099E-03 0.3992660E+00 -0.1667739E+01 0.2492026E-02 -0.1585268E-02 0.9067581E-03
80 0.059494 -0.076877 2.952131 0.4928395E-02 0.2013594E-01 0.4871198E-03 0.4884468E+00 -0.4367923E+01 0.3765795E-02 -0.2497606E-02 0.1268189E-02
81 2.097695 1.082840 -1.269854 0.2142507E-01 0.8422434E-01 0.1011735E-01 0.1352215E+01 -0.7201470E+01 0.1878278E-01 -0.1650948E-01 0.2273301E-02
82 -0.580550 0.509292 -1.682831 0.9347154E-02 0.3998239E-01 0.1280830E-02 0.7148420E+00 -0.1450329E+01 0.7854611E-02 -0.5713624E-02 0.2140987E-02
91 1.370396 2.071500 -0.995884 0.2343204E-01 0.9105782E-01 0.1052786E-01 0.1452043E+01 -0.2942989E+01 0.2068546E-01 -0.1860647E-01 0.2078991E-02
93 1.672546 0.507790 0.560606 0.7320101E-02 0.2975336E-01 0.7015511E-03 0.6391540E+00 -0.1437019E+01 0.5751268E-02 -0.4064195E-02 0.1687073E-02
94 -0.671267 -1.707731 0.534703 0.8045822E-02 0.3293596E-01 0.8691249E-03 0.6759171E+00 -0.1449828E+01 0.6416910E-02 -0.4599829E-02 0.1817081E-02
95 2.970485 -0.105576 0.137079 0.4802897E-02 0.1962273E-01 0.4582042E-03 0.4801302E+00 -0.3836807E+01 0.3663017E-02 -0.2420350E-02 0.1242667E-02
97 1.146292 1.189214 -2.144555 0.2242083E-01 0.8929106E-01 0.1155172E-01 0.1375809E+01 -0.8912216E+01 0.2000049E-01 -0.1767821E-01 0.2322279E-02
100 1.756371 1.799970 1.731282 0.1205029E-01 0.5980522E-01 0.2401783E-02 0.7297988E+00 -0.1262138E+01 0.1178611E-01 -0.8620917E-02 0.3165195E-02
103 2.045930 1.986277 -2.048053 0.1196100E-01 0.5583865E-01 0.1938429E-02 0.7720118E+00 -0.1202398E+01 0.1110261E-01 -0.8245562E-02 0.2857050E-02
104 1.867004 -1.799822 -1.750327 0.1420817E-01 0.6552898E-01 0.3407543E-02 0.8764826E+00 -0.1441218E+01 0.1331462E-01 -0.1024700E-01 0.3067623E-02
105 2.068111 -1.358781 1.017531 0.2261711E-01 0.8804207E-01 0.1022224E-01 0.1415744E+01 -0.3435288E+01 0.1986722E-01 -0.1772392E-01 0.2143298E-02
108 0.040274 -2.982776 0.136419 0.4399090E-02 0.1790884E-01 0.3230145E-03 0.4544476E+00 -0.1915883E+01 0.3323916E-02 -0.2170622E-02 0.1153294E-02
114 -1.747341 0.556338 -0.510116 0.9042517E-02 0.3780507E-01 0.1184586E-02 0.7153939E+00 -0.1490891E+01 0.7427743E-02 -0.5404216E-02 0.2023526E-02
115 -2.151158 1.102222 1.328431 0.2319465E-01 0.9012516E-01 0.1129650E-01 0.1442382E+01 -0.4834376E+01 0.2043731E-01 -0.1834334E-01 0.2093976E-02
117 -1.803136 -1.741097 1.830647 0.1193716E-01 0.5899631E-01 0.2335491E-02 0.7282655E+00 -0.1257326E+01 0.1162293E-01 -0.8496774E-02 0.3126152E-02
124 0.356585 -1.778622 -0.700800 0.7032285E-02 0.2879339E-01 0.8072509E-03 0.6177526E+00 -0.1778199E+01 0.5540031E-02 -0.3881715E-02 0.1658316E-02
130 1.097068 -1.240671 2.122422 0.2152725E-01 0.8298673E-01 0.9656764E-02 0.1383308E+01 -0.5522821E+01 0.1861430E-01 -0.1648191E-01 0.2132387E-02
132 1.675647 -0.543141 -0.578392 0.7842669E-02 0.3202633E-01 0.8078773E-03 0.6661097E+00 -0.1430553E+01 0.6226599E-02 -0.4446615E-02 0.1779984E-02
138 -1.119326 1.276607 2.153764 0.2346258E-01 0.9249579E-01 0.1199350E-01 0.1432576E+01 -0.5364239E+01 0.2093710E-01 -0.1875025E-01 0.2186848E-02
140 -0.212256 -2.241344 -1.053305 0.7133275E-02 0.2827322E-01 0.8390088E-03 0.6442476E+00 -0.1954111E+01 0.5471160E-02 -0.3874015E-02 0.1597145E-02
154 0.307558 -1.550937 -1.638628 0.5639031E-02 0.2232857E-01 0.5417951E-03 0.5513487E+00 -0.2177648E+01 0.4234380E-02 -0.2886617E-02 0.1347763E-02
155 1.970631 -2.037352 2.060814 0.1203077E-01 0.5513752E-01 0.1936270E-02 0.7894444E+00 -0.1225390E+01 0.1100325E-01 -0.8222127E-02 0.2781126E-02
170 1.294932 -2.163751 1.009842 0.2321556E-01 0.9071614E-01 0.1080234E-01 0.1435139E+01 -0.3385333E+01 0.2054395E-01 -0.1840887E-01 0.2135085E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 -2.958695 0.837730 2.087558 0.1128467E+00 0.4477646E+00 0.6400049E+00 0.4055502E+01 0.3363650E-01 0.1502904E+00 -0.1886396E+00 -0.3834920E-01
58 -1.670223 0.487260 1.758060 0.3830721E-01 0.1538471E+00 0.5550093E-01 0.1949806E+01 0.1867342E-01 0.3814002E-01 -0.3781826E-01 0.3217585E-03
59 -3.057895 1.939726 0.904848 0.1498872E+00 0.5770209E+00 0.1168168E+01 0.5050829E+01 0.5217404E-01 0.2176049E+00 -0.2909546E+00 -0.7334968E-01
63 -1.888489 2.756565 -0.532530 0.1005518E+00 0.4127933E+00 0.5184600E+00 0.3629642E+01 0.9743889E-02 0.1312277E+00 -0.1592571E+00 -0.2802938E-01
64 -2.045756 2.922675 0.843389 0.1025088E+00 0.4042472E+00 0.5155588E+00 0.3827379E+01 0.1094929E-01 0.1318415E+00 -0.1626212E+00 -0.3077970E-01
66 -1.767417 1.642358 0.510327 0.3805083E-01 0.1529333E+00 0.5473687E-01 0.1939625E+01 0.1037049E-01 0.3784861E-01 -0.3746389E-01 0.3847200E-03
76 -0.464410 -0.371457 -0.383059 0.2054198E+00 0.7492983E+00 0.2419011E+01 0.6577018E+01 0.3102259E-01 0.3302226E+00 -0.4731206E+00 -0.1428980E+00
84 -0.573795 1.809034 -2.720651 0.1343920E+00 0.5663309E+00 0.9957811E+00 0.4290408E+01 0.1250851E-01 0.1956297E+00 -0.2496768E+00 -0.5404702E-01
85 0.429828 1.690302 -1.641848 0.4267985E-01 0.1717105E+00 0.7200038E-01 0.2091804E+01 0.2729665E-01 0.4358445E-01 -0.4424127E-01 -0.6568221E-03
86 -0.497270 1.718876 1.675643 0.3878331E-01 0.1582327E+00 0.5815070E-01 0.1935197E+01 0.4022535E-01 0.3913092E-01 -0.3870367E-01 0.4272475E-03
87 1.673564 0.502768 -1.754696 0.3114011E-01 0.1248721E+00 0.3372767E-01 0.1700910E+01 0.3484401E-01 0.2966186E-01 -0.2810569E-01 0.1556167E-02
88 -0.614498 2.816712 -1.739493 0.1641202E+00 0.6761309E+00 0.1498214E+01 0.5014017E+01 0.3653200E-01 0.2539440E+00 -0.3388553E+00 -0.8491127E-01
89 0.554939 1.848507 2.719597 0.1354651E+00 0.5656896E+00 0.1000666E+01 0.4352583E+01 0.1478205E-01 0.1968737E+00 -0.2523251E+00 -0.5545133E-01
90 0.811133 1.985042 -2.935011 0.9303805E-01 0.3654184E+00 0.4145689E+00 0.3602388E+01 0.1624926E-01 0.1157522E+00 -0.1401498E+00 -0.2439758E-01
96 0.836596 2.956463 -1.943349 0.1430430E+00 0.5605570E+00 0.1066051E+01 0.4809549E+01 0.5901299E-01 0.2057606E+00 -0.2713819E+00 -0.6562134E-01
98 0.077757 3.239471 3.137418 0.2310565E+00 0.8327242E+00 0.2824319E+01 0.7199609E+01 0.6269369E-02 0.3885911E+00 -0.5690011E+00 -0.1804100E+00
99 0.583969 2.835040 1.763907 0.1329099E+00 0.5509740E+00 0.9583089E+00 0.4329230E+01 0.1902171E-01 0.1912162E+00 -0.2446889E+00 -0.5347272E-01
101 1.690957 1.655215 -0.476459 0.3307591E-01 0.1316823E+00 0.3873562E-01 0.1783495E+01 0.1346236E-01 0.3173267E-01 -0.3054476E-01 0.1187911E-02
107 2.770270 -1.800996 -0.647197 0.1572615E+00 0.6416662E+00 0.1358121E+01 0.4920487E+01 0.2569382E-01 0.2384990E+00 -0.3165814E+00 -0.7808242E-01
109 2.901738 -1.979197 0.784343 0.8867875E-01 0.3521944E+00 0.3775934E+00 0.3450351E+01 0.7445736E-03 0.1093322E+00 -0.1306157E+00 -0.2128356E-01
110 1.620908 -1.715399 0.388324 0.3826595E-01 0.1517437E+00 0.5513163E-01 0.1973286E+01 0.1740620E-01 0.3776702E-01 -0.3759811E-01 0.1689041E-03
111 -1.807476 -1.646744 -0.485659 0.4155342E-01 0.1681012E+00 0.6818473E-01 0.2043558E+01 0.1854074E-01 0.4233040E-01 -0.4263548E-01 -0.3050863E-03
112 -3.341022 -3.075112 0.087799 0.2324105E+00 0.8487911E+00 0.2891577E+01 0.7132450E+01 0.5380629E-03 0.3937135E+00 -0.5752293E+00 -0.1815157E+00
113 -2.856469 1.771854 -0.544602 0.1914269E+00 0.7659335E+00 0.2034340E+01 0.5720409E+01 0.3139952E-01 0.3102161E+00 -0.4289489E+00 -0.1187327E+00
116 -1.943870 0.862962 3.052453 0.1446375E+00 0.5641407E+00 0.1085949E+01 0.4868111E+01 0.6155678E-01 0.2084526E+00 -0.2758700E+00 -0.6741742E-01
118 0.095973 -1.971378 -1.015901 0.7545708E-02 0.2935431E-01 0.1378645E-02 0.6814615E+00 0.5967713E+00 0.5725877E-02 -0.4113178E-02 0.1612699E-02
120 -0.574043 -1.867743 2.801721 0.1044646E+00 0.4296436E+00 0.5637970E+00 0.3716379E+01 0.1192929E-01 0.1381372E+00 -0.1688635E+00 -0.3072630E-01
121 -0.175213 -1.357690 -3.374689 0.6161422E-02 0.2469934E-01 0.1138311E-02 0.5777360E+00 0.7226668E-01 0.4711127E-02 -0.3247419E-02 0.1463707E-02
123 0.244835 -1.195013 -1.874673 0.5913792E-02 0.2372450E-01 0.8557628E-03 0.5617280E+00 0.7565921E+00 0.4509364E-02 -0.3087602E-02 0.1421762E-02
125 0.446090 -1.769536 1.653866 0.3634146E-01 0.1468217E+00 0.4936100E-01 0.1871372E+01 0.2096288E-01 0.3591854E-01 -0.3513165E-01 0.7868901E-03
126 -0.419068 0.348001 0.358410 0.1962007E+00 0.6553534E+00 0.2030841E+01 0.6965815E+01 0.2436202E-02 0.2994368E+00 -0.4350353E+00 -0.1355985E+00
127 0.287440 -0.400843 0.331841 0.1980804E+00 0.6691291E+00 0.2098768E+01 0.6931688E+01 0.3683097E-02 0.3047796E+00 -0.4422769E+00 -0.1374973E+00
128 1.908679 -0.879518 3.030823 0.1485528E+00 0.5820159E+00 0.1159366E+01 0.4933402E+01 0.5595787E-01 0.2166409E+00 -0.2877778E+00 -0.7113693E-01
129 1.920279 -0.612458 -2.867143 0.1453085E+00 0.5512426E+00 0.1086844E+01 0.5020598E+01 0.1193639E+00 0.2071891E+00 -0.2765675E+00 -0.6937843E-01
131 1.633695 -0.560416 1.693955 0.3335951E-01 0.1344255E+00 0.3995369E-01 0.1772138E+01 0.4579206E-01 0.3233011E-01 -0.3105384E-01 0.1276271E-02
133 1.773995 0.535085 2.766743 0.1226960E+00 0.5115249E+00 0.8060629E+00 0.4081289E+01 0.1262653E-01 0.1722409E+00 -0.2166005E+00 -0.4435963E-01
134 1.995218 0.851118 -3.047408 0.1666333E+00 0.6507168E+00 0.1483638E+01 0.5343481E+01 0.7258769E-01 0.2533317E+00 -0.3439841E+00 -0.9065246E-01
135 3.247061 3.131878 0.078714 0.2325874E+00 0.8287040E+00 0.2841317E+01 0.7314600E+01 0.2118468E-02 0.3906856E+00 -0.5741952E+00 -0.1835096E+00
136 3.233661 0.021239 -3.275396 0.2320416E+00 0.8241540E+00 0.2818402E+01 0.7326243E+01 0.1939438E-02 0.3889404E+00 -0.5718423E+00 -0.1829019E+00
137 -2.060010 -3.050881 -0.684380 0.1390897E+00 0.5119665E+00 0.9627034E+00 0.5025703E+01 0.1230038E+00 0.1925357E+00 -0.2570798E+00 -0.6454411E-01
139 -1.917406 -2.744547 0.617612 0.1034956E+00 0.4264796E+00 0.5533146E+00 0.3686250E+01 0.1762083E-01 0.1365845E+00 -0.1665492E+00 -0.2996464E-01
141 -0.002145 -3.269746 -1.188318 0.3533252E-01 0.1080883E+00 0.5415276E-01 0.2425450E+01 0.7181707E-02 0.2893816E-01 -0.3085425E-01 -0.1916091E-02
142 -0.068742 -3.278348 3.171559 0.2317173E+00 0.8320369E+00 0.2833907E+01 0.7239934E+01 0.2032048E-02 0.3896683E+00 -0.5713274E+00 -0.1816591E+00
143 -0.627074 -2.826809 1.848102 0.1605147E+00 0.6672762E+00 0.1442537E+01 0.4895895E+01 0.4359679E-01 0.2473341E+00 -0.3278492E+00 -0.8051509E-01
144 1.848901 2.782747 0.564333 0.1343869E+00 0.5571732E+00 0.9806259E+00 0.4360650E+01 0.1354893E-01 0.1940971E+00 -0.2489009E+00 -0.5480379E-01
145 2.030115 2.916253 -0.828855 0.1183005E+00 0.4639001E+00 0.7041686E+00 0.4234800E+01 0.2879243E-01 0.1591719E+00 -0.2023687E+00 -0.4319683E-01
146 3.142848 -3.181826 -0.146497 0.2262320E+00 0.8196974E+00 0.2708085E+01 0.7061273E+01 0.7642390E-02 0.3777874E+00 -0.5506504E+00 -0.1728630E+00
147 -3.300936 3.110252 -0.028306 0.2280852E+00 0.8238173E+00 0.2746840E+01 0.7122143E+01 0.9774830E-02 0.3817755E+00 -0.5575968E+00 -0.1758212E+00
148 -2.835937 -1.754321 0.592658 0.1409784E+00 0.5829588E+00 0.1080432E+01 0.4514014E+01 0.2415472E-01 0.2068050E+00 -0.2678702E+00 -0.6106527E-01
149 -1.728190 0.469031 -2.852847 0.1323855E+00 0.5445178E+00 0.9502089E+00 0.4351796E+01 0.1655179E-01 0.1894876E+00 -0.2428457E+00 -0.5335811E-01
150 -0.828248 2.031014 2.972445 0.1191061E+00 0.4665084E+00 0.7145479E+00 0.4259025E+01 0.3430292E-01 0.1605377E+00 -0.2044483E+00 -0.4391058E-01
151 -0.839866 3.000671 1.957735 0.1538132E+00 0.6028162E+00 0.1246388E+01 0.5047593E+01 0.6267428E-01 0.2272515E+00 -0.3037989E+00 -0.7654744E-01
152 -0.095089 3.198422 -3.101512 0.2307982E+00 0.8382727E+00 0.2834145E+01 0.7138633E+01 0.3749957E-03 0.3890505E+00 -0.5685328E+00 -0.1794823E+00
153 0.294262 0.338978 -0.384057 0.1984065E+00 0.6731410E+00 0.2113322E+01 0.6909291E+01 0.3291549E-02 0.3059788E+00 -0.4436723E+00 -0.1376935E+00
156 2.991654 0.832295 -2.027390 0.1304468E+00 0.5178394E+00 0.8838531E+00 0.4464854E+01 0.2955636E-01 0.1826431E+00 -0.2358264E+00 -0.5318328E-01
157 2.805748 -0.535507 -1.866791 0.1032921E+00 0.4150502E+00 0.5345338E+00 0.3775356E+01 0.1852128E-01 0.1344651E+00 -0.1651677E+00 -0.3070258E-01
158 3.007382 1.932624 -0.817425 0.1347980E+00 0.5331247E+00 0.9449276E+00 0.4580608E+01 0.4697001E-01 0.1906056E+00 -0.2479300E+00 -0.5732442E-01
159 -3.053381 -1.968405 -0.866701 0.1527716E+00 0.5936584E+00 0.1226247E+01 0.5067737E+01 0.7442624E-01 0.2242974E+00 -0.3001802E+00 -0.7588282E-01
160 2.806541 1.785992 0.608827 0.1568707E+00 0.6585938E+00 0.1382691E+01 0.4774178E+01 0.3531290E-01 0.2407758E+00 -0.3169032E+00 -0.7612735E-01
161 2.921222 -0.876034 2.028051 0.1671833E+00 0.6507046E+00 0.1487491E+01 0.5373009E+01 0.6203869E-01 0.2541275E+00 -0.3455789E+00 -0.9145136E-01
162 0.780137 -2.028561 2.988117 0.1172438E+00 0.4600639E+00 0.6904795E+00 0.4206731E+01 0.2565369E-01 0.1573175E+00 -0.1996191E+00 -0.4230155E-01
163 2.756715 0.525091 1.856456 0.1081369E+00 0.4492130E+00 0.6145473E+00 0.3765165E+01 0.1141240E-01 0.1453422E+00 -0.1783812E+00 -0.3303897E-01
164 -2.933965 -0.936982 -2.088806 0.1153493E+00 0.4425870E+00 0.6618228E+00 0.4255717E+01 0.2790148E-01 0.1522447E+00 -0.1938427E+00 -0.4159795E-01
165 -2.727178 0.487265 -1.882737 0.5972996E-01 0.2513835E+00 0.1679939E+00 0.2501862E+01 0.6610594E-02 0.6810254E-01 -0.7335920E-01 -0.5256662E-02
166 -2.020162 -0.941266 -3.248235 0.2252701E+00 0.8487303E+00 0.2759713E+01 0.6771469E+01 0.1574936E-01 0.3809196E+00 -0.5496567E+00 -0.1687371E+00
167 -1.783872 -0.579777 2.870024 0.1610110E+00 0.6731251E+00 0.1457647E+01 0.4878392E+01 0.4011162E-01 0.2490112E+00 -0.3297411E+00 -0.8072992E-01
168 -1.683595 -0.562761 -1.776617 0.4737367E-01 0.1931818E+00 0.9495014E-01 0.2212460E+01 0.6695764E-02 0.5000559E-01 -0.5171573E-01 -0.1710138E-02
169 0.837831 -3.034246 1.990226 0.1623839E+00 0.6311475E+00 0.1393875E+01 0.5277001E+01 0.7072180E-01 0.2439648E+00 -0.3301428E+00 -0.8617795E-01
171 1.143512 -2.310150 -1.986077 0.4420817E-01 0.1233092E+00 0.8100584E-01 0.3088790E+01 0.1884461E-01 0.3642139E-01 -0.4201547E-01 -0.5594079E-02
174 1.954730 -2.975828 0.785948 0.9808216E-01 0.3843925E+00 0.4694881E+00 0.3739569E+01 0.1647358E-01 0.1239597E+00 -0.1518212E+00 -0.2786156E-01
175 1.768287 -2.830795 -0.641749 0.1963801E+00 0.7526022E+00 0.2078347E+01 0.6074963E+01 0.3780052E-02 0.3159350E+00 -0.4437194E+00 -0.1277844E+00
176 -2.749053 -0.540275 1.885575 0.1205977E+00 0.4941217E+00 0.7666911E+00 0.4105292E+01 0.8073876E-02 0.1668750E+00 -0.2102196E+00 -0.4334461E-01
177 -0.815144 -3.411915 -1.212388 0.3161049E+00 -0.1636654E+01 0.5615813E+01 -0.6176015E+01 0.3535252E-02 0.1483910E+00 -0.7059456E+00 -0.5575546E+00
178 3.124491 -0.008720 3.246058 0.2313218E+00 0.8262392E+00 0.2812173E+01 0.7270008E+01 0.5913791E-02 0.3879884E+00 -0.5694171E+00 -0.1814286E+00
179 -3.124843 -0.056597 3.298780 0.2319103E+00 0.8352508E+00 0.2847236E+01 0.7222089E+01 0.1561238E-02 0.3905525E+00 -0.5722922E+00 -0.1817398E+00
180 -3.124800 0.013778 -3.241473 0.2233104E+00 0.8227122E+00 0.2669268E+01 0.6884621E+01 0.1982321E-01 0.3731213E+00 -0.5405645E+00 -0.1674432E+00
181 1.149802 -1.782926 -2.569655 0.3103361E+00 -0.1561656E+01 0.5360397E+01 -0.6276944E+01 0.5001053E-02 0.1481585E+00 -0.6867311E+00 -0.5385726E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
62 -0.028613 2.341161 0.032046 0.4266406E-02 0.1762602E-01 0.1382339E-03 0.4387623E+00 -0.3819080E+00 0.3259904E-02 -0.2113304E-02 0.1146600E-02
67 -1.861242 1.847192 1.876338 0.1151895E-01 0.5163966E-01 0.1033193E-02 0.7840035E+00 -0.6544702E+00 0.1029351E-01 -0.7677111E-02 0.2616402E-02
69 -1.173340 1.138458 -1.105269 0.4888917E-02 0.1998502E-01 0.1433176E-03 0.4855825E+00 -0.2502697E+00 0.3735186E-02 -0.2474116E-02 0.1261069E-02
77 -1.133180 -1.127605 1.169852 0.4771734E-02 0.1954681E-01 0.1392617E-03 0.4767941E+00 -0.1989713E+00 0.3646127E-02 -0.2405552E-02 0.1240576E-02
79 0.006581 -0.057608 2.349644 0.4235925E-02 0.1747775E-01 0.1430587E-03 0.4372280E+00 -0.3394942E+00 0.3231365E-02 -0.2093293E-02 0.1138073E-02
83 2.315635 -0.004507 0.020529 0.3958220E-02 0.1625814E-01 0.1187136E-03 0.4197997E+00 -0.3505299E+00 0.2994072E-02 -0.1923609E-02 0.1070463E-02
92 1.827908 1.774067 -1.831816 0.1135293E-01 0.5086149E-01 0.9571385E-03 0.7769693E+00 -0.5045583E+00 0.1012349E-01 -0.7531609E-02 0.2591882E-02
102 1.106597 1.101431 1.061931 0.4486409E-02 0.1828406E-01 0.1244553E-03 0.4599443E+00 -0.3074465E+00 0.3397746E-02 -0.2224476E-02 0.1173270E-02
106 -0.079949 -0.343506 -2.517827 0.3235696E-02 0.1292518E-01 0.1013261E-03 0.3773892E+00 -0.8685711E+00 0.2357439E-02 -0.1483583E-02 0.8738555E-03
119 -0.134466 -2.405979 -0.065887 0.3789022E-02 0.1549064E-01 0.1006212E-03 0.4096588E+00 -0.2760804E+00 0.2846185E-02 -0.1819710E-02 0.1026475E-02
122 0.968551 -1.127744 -1.242021 0.4122454E-02 0.1677789E-01 0.1276049E-03 0.4353134E+00 -0.4298627E+00 0.3100634E-02 -0.2006795E-02 0.1093839E-02
172 -2.413589 0.029786 0.025030 0.4619707E-02 0.1926911E-01 0.1902642E-03 0.4582567E+00 -0.4545786E+00 0.3579444E-02 -0.2341609E-02 0.1237834E-02
173 1.764434 -1.840539 1.832311 0.1145216E-01 0.5064935E-01 0.9816287E-03 0.7916229E+00 -0.4384811E+00 0.1011219E-01 -0.7562044E-02 0.2550146E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 125 1 13 2.485222 2.486319 31
2 120 1 24 2.035695 2.036198 26
3 143 1 26 1.861677 1.862386 24
4 162 1 33 1.998432 1.999289 26
5 169 1 39 1.868125 1.868748 23
6 142 1 41 1.730053 1.730068 22
7 127 2 13 1.568280 1.568307 24
8 76 2 14 1.550198 1.550312 21
9 153 2 15 1.567426 1.567456 21
10 126 2 16 1.572428 1.572435 24
11 85 3 15 2.418800 2.419968 27
12 84 3 23 1.931327 1.931872 25
13 88 3 25 1.854299 1.854911 26
14 90 3 34 2.092884 2.093610 25
15 96 3 40 1.919016 1.919789 25
16 152 3 43 1.731541 1.731557 21
17 86 4 16 2.455866 2.457145 29
18 89 4 22 1.931029 1.931666 25
19 99 4 27 1.937255 1.937833 26
20 150 4 35 1.992635 1.993332 23
21 151 4 38 1.890720 1.891434 23
22 98 4 44 1.731191 1.731203 22
23 110 5 13 2.465759 2.466422 27
24 107 5 18 1.872416 1.872980 26
25 175 5 28 1.794114 1.794325 22
26 109 5 29 2.113523 2.114348 27
27 174 5 39 2.071210 2.071923 25
28 146 5 45 1.739649 1.739674 22
29 101 6 15 2.527673 2.528784 29
30 160 6 20 1.870718 1.871284 23
31 144 6 27 1.934031 1.934603 23
32 158 6 31 1.941155 1.942000 24
33 145 6 40 1.996491 1.997308 23
34 135 6 46 1.728856 1.728868 23
35 66 7 16 2.468114 2.469177 29
36 113 7 19 1.797693 1.798120 22
37 63 7 25 2.049853 2.050291 26
38 59 7 32 1.900506 1.901122 24
39 64 7 38 2.055724 2.056478 27
40 147 7 47 1.736319 1.736348 22
41 111 8 14 2.426165 2.427602 27
42 148 8 17 1.913524 1.914344 23
43 139 8 26 2.038824 2.039394 24
44 159 8 30 1.892197 1.892928 23
45 137 8 37 1.939063 1.940612 24
46 112 8 48 1.728334 1.728357 21
47 168 9 14 2.364226 2.365948 27
48 165 9 19 2.263676 2.264054 27
49 149 9 23 1.936852 1.937458 23
50 164 9 30 2.005471 2.006213 25
51 166 9 36 1.740465 1.740494 23
52 180 9 49 1.744385 1.744403 21
53 58 10 16 2.465301 2.465906 27
54 176 10 17 1.978921 1.979556 23
55 167 10 24 1.860637 1.861291 25
56 56 10 32 2.013919 2.014799 25
57 116 10 35 1.914417 1.915138 23
58 179 10 50 1.729740 1.729749 20
59 131 11 13 2.522598 2.523688 29
60 163 11 20 2.019877 2.020446 26
61 133 11 22 1.970143 1.970852 23
62 161 11 29 1.857365 1.857994 23
63 128 11 33 1.902453 1.903084 25
64 178 11 51 1.730898 1.730912 20
65 87 12 15 2.551537 2.552532 29
66 157 12 18 2.042160 2.042821 24
67 129 12 21 1.916636 1.918406 27
68 156 12 31 1.953978 1.954772 25
69 134 12 34 1.857238 1.857825 23
70 136 12 42 1.729732 1.729743 21
71 123 14 21 3.263387 3.335582 37
72 118 14 28 3.113280 3.115129 33
73 121 21 36 3.098260 3.101771 33
74 181 21 52 1.003837 1.003945 19
75 171 28 52 1.708826 1.714513 23
76 141 28 53 1.782480 1.783399 23
77 177 37 53 1.000129 1.000263 20

Timing

Factor
Cpu 55418.08
System 447.81
Elapsed 56847.81


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