GENERAL INFO

Title: /AsMoW As01Mo01W08O31-2H-iso-600
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115850
Program: ADF 2019
Author: Buils, Jordi
Formula: H2AsMoO31W8
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: -1
Multiplicity: 1

Solvation input

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

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.75
System 0.04
Elapsed 2.19

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.47
System 0.07
Elapsed 1.82

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.58
System 0.06
Elapsed 1.90

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.99
System 0.04
Elapsed 1.24

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.68
System 0.07
Elapsed 3.01

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -312.3026 eV
Kinetic Energy 318.0142 eV
Coulomb (Steric+OrbInt) Energy -62.9041 eV
XC Energy -289.6217 eV
Solvation -2.6514 eV
Total Bonding Energy -349.4656 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000053664
Orthogonalized Fragments: 0.00046309426335
SCF: 0.00030953545116

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
-4.36543083 6.86412827 7.14000023 10.82371686

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.86392294 -22.97794383 -7.29931182 -2.95581838 13.10483368 22.81974132

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.344575 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.853 40.711 199.983 289.547
Internal Energy (kcal.mol-1): 0.889 0.889 108.819 110.596
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 176.678 182.639
G (kJ.mol-1 // kcal.mol-1) -33614.3 // -8034

QTAIM

Geometry in the CP search

Atom x y z
W 0.629652 -2.765384 2.144495
W -0.757180 3.700541 -0.653256
W 3.452186 0.611298 0.363968
W 1.136199 1.337112 -2.419112
W 2.161497 3.380304 1.799705
W 2.079000 0.471643 3.586966
W 1.302162 -2.141987 -1.090630
W -2.211142 0.987769 -2.118815
O -2.998602 -3.371223 -0.585671
O 1.956569 1.508149 -3.916165
O 2.741177 4.944191 2.212438
O -0.137149 -1.034920 0.666441
O -1.578124 0.950318 2.135844
O -0.491472 1.410167 -0.503568
O 1.250169 1.178539 1.555641
O 0.426132 0.882238 4.419605
O -2.346266 -0.549641 -1.073302
O 2.235617 -3.158946 -2.121451
O 1.103846 -0.577422 -2.138994
O 5.084975 0.478012 -0.149727
O 2.726037 -0.987326 -0.130157
O -1.931655 3.665996 0.837167
O 1.355742 -1.255667 3.036990
O 0.752996 3.758425 0.593592
O -0.909734 5.322121 -1.178875
O 2.523115 1.431999 -1.176544
O -3.257877 -1.493876 1.345879
O -0.361919 -2.786380 -1.207273
O -3.528593 0.851105 -3.217137
O -0.739496 0.920380 -3.187871
O 2.360488 2.451508 3.420141
O 1.612715 -3.170843 0.666069
O -2.222816 2.819881 -1.695498
O 3.538120 0.291122 2.228810
O 3.055231 0.105848 4.944371
O 3.523154 2.646317 0.866011
O -1.101398 -3.151457 1.625511
O 0.474371 3.094987 -2.097956
O 0.984458 -4.054409 3.226862
Mo -2.138281 -2.094483 0.186053
As -0.365123 0.661737 1.080923
H -2.385371 4.499617 1.082821
H 0.376690 0.830437 5.397402

Total CPs

Type CP Number
3,-3 43
3,+1 21
3,-1 60
3,+3 3

CP type: (3,-3) Atom

CP # x y z rho
1 0.629652 -2.765384 2.144495 0.4361415E+07
2 -0.757180 3.700541 -0.653256 0.4361414E+07
3 3.452186 0.611298 0.363968 0.4361414E+07
4 1.136199 1.337112 -2.419112 0.4361414E+07
5 2.161497 3.380304 1.799705 0.4361415E+07
6 2.079000 0.471643 3.586966 0.4361414E+07
7 1.302162 -2.141987 -1.090630 0.4361414E+07
8 -2.211142 0.987769 -2.118815 0.4361415E+07
9 -2.998602 -3.371223 -0.585671 0.3195420E+03
10 1.956569 1.508149 -3.916165 0.3194595E+03
11 2.741177 4.944191 2.212438 0.3194480E+03
12 -0.137149 -1.034920 0.666441 0.3190263E+03
13 -1.578124 0.950318 2.135844 0.3194263E+03
14 -0.491472 1.410167 -0.503568 0.3189805E+03
15 1.250169 1.178539 1.555641 0.3189841E+03
16 0.426132 0.882238 4.419605 0.3187477E+03
17 -2.346266 -0.549641 -1.073302 0.3188402E+03
18 2.235617 -3.158946 -2.121451 0.3194190E+03
19 1.103846 -0.577422 -2.138994 0.3188443E+03
20 5.084975 0.478012 -0.149727 0.3194516E+03
21 2.726037 -0.987326 -0.130157 0.3189515E+03
22 -1.931655 3.665996 0.837167 0.3187454E+03
23 1.355742 -1.255667 3.036990 0.3187880E+03
24 0.752996 3.758425 0.593592 0.3187985E+03
25 -0.909734 5.322121 -1.178875 0.3194920E+03
26 2.523115 1.431999 -1.176544 0.3188851E+03
27 -3.257877 -1.493876 1.345879 0.3195740E+03
28 -0.361919 -2.786380 -1.207273 0.3191945E+03
29 -3.528593 0.851105 -3.217137 0.3194341E+03
30 -0.739496 0.920380 -3.187871 0.3190604E+03
31 2.360488 2.451508 3.420141 0.3190028E+03
32 1.612715 -3.170843 0.666069 0.3190444E+03
33 -2.222816 2.819881 -1.695498 0.3189999E+03
34 3.538120 0.291122 2.228810 0.3189934E+03
35 3.055231 0.105848 4.944371 0.3194934E+03
36 3.523154 2.646317 0.866011 0.3190961E+03
37 -1.101398 -3.151457 1.625511 0.3190477E+03
38 0.474371 3.094987 -2.097956 0.3190001E+03
39 0.984458 -4.054409 3.226862 0.3194399E+03
40 -2.138281 -2.094483 0.186053 0.1240643E+06
41 -0.365123 0.661737 1.080923 0.4276113E+05
42 -2.385371 4.499617 1.082821 0.4516116E+00
43 0.376690 0.830437 5.397402 0.4514331E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
44 0.703726 -0.371143 1.969075 0.1069939E-01 0.4217970E-01 0.1483339E-02 0.8487406E+00 -0.1491697E+01 0.8521600E-02 -0.6498276E-02 0.2023324E-02
50 -0.807740 -2.047353 1.004332 0.3069486E-01 0.1214781E+00 0.1969403E-01 0.1706965E+01 -0.3273853E+01 0.2888630E-01 -0.2740308E-01 0.1483223E-02
51 -1.948443 -0.477642 1.299067 0.7559598E-02 0.2604600E-01 0.7481898E-03 0.7703768E+00 -0.2198429E+01 0.5177052E-02 -0.3842603E-02 0.1334449E-02
53 -0.627539 -1.931741 -0.186052 0.2425239E-01 0.9048600E-01 0.9207609E-02 0.1547472E+01 -0.2070211E+01 0.2091536E-01 -0.1920921E-01 0.1706143E-02
55 -1.253715 -0.062435 -0.151178 0.1148507E-01 0.4465265E-01 0.1733041E-02 0.9022392E+00 -0.1543373E+01 0.9120749E-02 -0.7078336E-02 0.2042414E-02
60 -1.302663 2.263196 0.954403 0.7136423E-02 0.2832543E-01 0.7993633E-03 0.6435333E+00 -0.1838451E+01 0.5480419E-02 -0.3879481E-02 0.1600937E-02
63 -1.342647 2.091358 -1.101326 0.3152797E-01 0.1286894E+00 0.2404407E-01 0.1684860E+01 -0.7530737E+01 0.3048255E-01 -0.2879275E-01 0.1689798E-02
64 0.308073 -0.108383 -0.729013 0.6717295E-02 0.2622303E-01 0.5001186E-03 0.6284264E+00 -0.1351022E+01 0.5057140E-02 -0.3558522E-02 0.1498617E-02
67 0.007068 0.830449 2.926712 0.6898889E-02 0.2759616E-01 0.7379448E-03 0.6243043E+00 -0.1764945E+01 0.5317211E-02 -0.3735381E-02 0.1581830E-02
69 -0.388696 1.197195 -1.828751 0.2289410E-01 0.8075558E-01 0.7609756E-02 0.1575119E+01 -0.2258033E+01 0.1875925E-01 -0.1732960E-01 0.1429647E-02
74 1.457113 2.524996 -0.385914 0.4456105E-02 0.1830953E-01 0.3329079E-03 0.4541454E+00 -0.1872903E+01 0.3398055E-02 -0.2218727E-02 0.1179328E-02
77 2.029589 -0.940207 1.458838 0.4303056E-02 0.1747742E-01 0.2976656E-03 0.4488460E+00 -0.1791163E+01 0.3239765E-02 -0.2110174E-02 0.1129591E-02
78 0.163372 1.983545 -1.411674 0.2960675E-01 0.1137431E+00 0.1686260E-01 0.1716614E+01 -0.3070308E+01 0.2709272E-01 -0.2574967E-01 0.1343052E-02
81 0.388201 2.250020 0.638312 0.1007583E-01 0.4124813E-01 0.1293720E-02 0.7852537E+00 -0.1390647E+01 0.8224283E-02 -0.6136532E-02 0.2087751E-02
83 1.391142 -0.260281 0.578046 0.6847159E-02 0.2674224E-01 0.5233114E-03 0.6362085E+00 -0.1356935E+01 0.5165941E-02 -0.3646323E-02 0.1519618E-02
86 1.200116 1.255957 -0.156468 0.6894009E-02 0.2696386E-01 0.5250295E-03 0.6381911E+00 -0.1343988E+01 0.5210981E-02 -0.3680997E-02 0.1529985E-02
90 0.749281 -2.032983 0.448521 0.2224042E-01 0.7785273E-01 0.6945432E-02 0.1556841E+01 -0.2180981E+01 0.1802564E-01 -0.1658809E-01 0.1437548E-02
102 1.803676 1.818272 2.454810 0.3194288E-01 0.1320545E+00 0.2540749E-01 0.1678096E+01 -0.8598490E+01 0.3124242E-01 -0.2947121E-01 0.1771204E-02
106 2.449045 1.678052 1.113150 0.2124440E-01 0.7238036E-01 0.5783277E-02 0.1551434E+01 -0.2041263E+01 0.1674228E-01 -0.1538947E-01 0.1352808E-02
107 2.085440 -0.038805 -1.118764 0.1212265E-01 0.6051264E-01 0.2472235E-02 0.7284998E+00 -0.1268872E+01 0.1192225E-01 -0.8716340E-02 0.3205910E-02
113 2.456542 0.757641 1.526982 0.2789173E-01 0.1044511E+00 0.1395357E-01 0.1692360E+01 -0.2856756E+01 0.2477388E-01 -0.2343499E-01 0.1338889E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
45 -2.925361 0.913898 -2.713262 0.2548840E+00 0.9369949E+00 0.3530855E+01 0.7535524E+01 0.8154987E-02 0.4503636E+00 -0.6664786E+00 -0.2161149E+00
46 -1.202450 -2.437170 -0.527430 0.4909729E-01 0.1941932E+00 0.9945947E-01 0.2336011E+01 0.3893363E-01 0.5126710E-01 -0.5398590E-01 -0.2718794E-02
47 -2.256876 -0.347119 1.577457 0.7937287E-02 0.2958257E-01 0.1506037E-02 0.7356942E+00 0.9014928E+00 0.5837251E-02 -0.4278859E-02 0.1558392E-02
48 -1.573161 -2.630131 0.933685 0.9932226E-01 0.3779136E+00 0.4717184E+00 0.3884170E+01 0.2756899E-01 0.1241473E+00 -0.1538162E+00 -0.2966890E-01
49 -2.736442 -1.773132 0.807816 0.2374804E+00 0.8839755E+00 0.3075869E+01 0.7099361E+01 0.2049724E-01 0.4088151E+00 -0.5966364E+00 -0.1878213E+00
52 -2.236107 -1.279418 -0.470893 0.1099947E+00 0.4688617E+00 0.6599866E+00 0.3711259E+01 0.3124027E-01 0.1506464E+00 -0.1840774E+00 -0.3343099E-01
54 -2.276872 0.167689 -1.554249 0.1674917E+00 0.7118921E+00 0.1625273E+01 0.4926304E+01 0.3019506E-01 0.2647736E+00 -0.3515741E+00 -0.8680054E-01
56 -1.332666 1.194220 -1.262692 0.4814588E-01 0.1885696E+00 0.8795817E-01 0.2328485E+01 0.3975946E-01 0.4972332E-01 -0.5230425E-01 -0.2580929E-02
57 -1.413981 0.953612 -2.682988 0.1949027E+00 0.7326076E+00 0.2054971E+01 0.6162706E+01 0.5245339E-01 0.3102198E+00 -0.4372878E+00 -0.1270679E+00
58 -2.204909 1.963288 -1.880096 0.1672104E+00 0.6471418E+00 0.1501820E+01 0.5404047E+01 0.5502553E-01 0.2535730E+00 -0.3453606E+00 -0.9178756E-01
59 -0.620034 2.512031 -0.544681 0.5956145E-01 0.2315096E+00 0.1461245E+00 0.2703872E+01 0.2555325E-01 0.6466713E-01 -0.7145684E-01 -0.6789716E-02
61 -1.654053 2.323386 1.396041 0.8042975E-02 0.3202771E-01 0.1821449E-02 0.6946751E+00 0.4343862E+00 0.6264988E-02 -0.4523048E-02 0.1741941E-02
62 -1.387658 3.706544 0.135104 0.1612466E+00 0.6356929E+00 0.1435143E+01 0.5178255E+01 0.1283614E+00 0.2431063E+00 -0.3272894E+00 -0.8418310E-01
65 -1.117328 -1.524972 0.434604 0.5670649E-01 0.2151864E+00 0.1295254E+00 0.2680318E+01 0.1568207E-01 0.5989639E-01 -0.6599619E-01 -0.6099801E-02
66 -1.520831 3.212857 -1.199656 0.1236506E+00 0.4695177E+00 0.7664629E+00 0.4504240E+01 0.1456846E-01 0.1663705E+00 -0.2153615E+00 -0.4899105E-01
68 -0.463565 0.879967 3.229340 0.7793816E-02 0.3118840E-01 0.1729170E-02 0.6769195E+00 0.3892166E+00 0.6077735E-02 -0.4358369E-02 0.1719365E-02
70 0.303817 1.367823 -1.419549 0.3685425E-01 0.1372284E+00 0.4331246E-01 0.2049502E+01 0.1095113E+00 0.3459014E-01 -0.3487319E-01 -0.2830472E-03
71 -0.958010 0.803445 1.596822 0.2137479E+00 0.6271559E+00 0.1840217E+01 0.8396031E+01 0.2282974E-02 0.3239268E+00 -0.4910647E+00 -0.1671378E+00
73 -0.298559 -2.957241 1.857928 0.1823369E+00 0.6912103E+00 0.1782087E+01 0.5845124E+01 0.6466149E-01 0.2835438E+00 -0.3942850E+00 -0.1107412E+00
75 -0.428127 1.020120 0.319942 0.1624003E+00 0.4038142E+00 0.9200910E+00 0.8249156E+01 0.3327447E-02 0.2060993E+00 -0.3112450E+00 -0.1051457E+00
76 -0.253330 -0.153292 0.884038 0.1611812E+00 0.3931697E+00 0.8852443E+00 0.8366752E+01 0.7111393E-02 0.2025930E+00 -0.3068936E+00 -0.1043006E+00
79 0.043078 3.719268 0.010221 0.1317596E+00 0.5555040E+00 0.9770811E+00 0.4232169E+01 0.3536210E-01 0.1905418E+00 -0.2422076E+00 -0.5166578E-01
80 -0.839513 4.578951 -0.940067 0.2609470E+00 0.9794167E+00 0.3803773E+01 0.7497207E+01 0.1715647E-02 0.4691899E+00 -0.6935256E+00 -0.2243357E+00
82 0.230410 -1.848569 1.400485 0.4759517E-01 0.1857147E+00 0.8510066E-01 0.2319379E+01 0.5171050E-01 0.4890007E-01 -0.5137146E-01 -0.2471389E-02
84 0.409862 0.911557 1.309479 0.1607400E+00 0.3963506E+00 0.8896264E+00 0.8261779E+01 0.7946867E-02 0.2024985E+00 -0.3059093E+00 -0.1034108E+00
85 0.138507 1.119020 -2.796735 0.1024961E+00 0.4106974E+00 0.5293946E+00 0.3766489E+01 0.1655330E-01 0.1329032E+00 -0.1631321E+00 -0.3022886E-01
87 1.622213 0.825792 2.537156 0.6051045E-01 0.2347500E+00 0.1516266E+00 0.2737736E+01 0.2507412E-01 0.6590348E-01 -0.7311945E-01 -0.7215976E-02
88 0.391276 0.840899 5.180478 0.3306430E+00 -0.1783857E+01 0.6360852E+01 -0.6107339E+01 0.3808077E-02 0.1566330E+00 -0.7592301E+00 -0.6025971E+00
89 1.115498 0.320805 -2.256936 0.1406069E+00 0.5978214E+00 0.1130935E+01 0.4382476E+01 0.1848168E-01 0.2088010E+00 -0.2681466E+00 -0.5934563E-01
91 1.452092 -2.663813 -0.153197 0.1049882E+00 0.4185437E+00 0.5592614E+00 0.3846862E+01 0.2332906E-01 0.1368439E+00 -0.1690520E+00 -0.3220802E-01
93 1.014431 -1.955101 2.614084 0.1530052E+00 0.6566773E+00 0.1356454E+01 0.4593090E+01 0.1865761E-01 0.2351203E+00 -0.3060713E+00 -0.7095096E-01
94 0.559300 -1.556836 -0.185965 0.3545573E-01 0.1336637E+00 0.4006552E-01 0.1972773E+01 0.1434219E+00 0.3326428E-01 -0.3311265E-01 0.1516379E-03
95 1.198713 -1.297957 -1.636278 0.1555570E+00 0.6563218E+00 0.1401434E+01 0.4724027E+01 0.1629481E-01 0.2385737E+00 -0.3130669E+00 -0.7449325E-01
96 -0.105180 3.357619 -1.409459 0.1263300E+00 0.5063870E+00 0.8412368E+00 0.4328209E+01 0.3236082E-01 0.1757207E+00 -0.2248446E+00 -0.4912395E-01
97 0.770592 2.265403 -2.232515 0.1573834E+00 0.6146567E+00 0.1326798E+01 0.5143342E+01 0.3366208E-01 0.2341673E+00 -0.3146705E+00 -0.8050317E-01
99 1.661578 2.247447 1.670762 0.4795066E-01 0.1877308E+00 0.8716308E-01 0.2323104E+01 0.4494575E-01 0.4946005E-01 -0.5198741E-01 -0.2527358E-02
100 1.807605 -2.694119 -1.649352 0.2539364E+00 0.9108542E+00 0.3441339E+01 0.7703816E+01 0.1389329E-01 0.4441862E+00 -0.6606589E+00 -0.2164727E+00
101 2.045476 -1.526207 -0.581470 0.1002211E+00 0.4261670E+00 0.5381855E+00 0.3496490E+01 0.4230147E-01 0.1331148E+00 -0.1596879E+00 -0.2657310E-01
103 1.871040 1.372856 -1.745644 0.1683265E+00 0.7100864E+00 0.1651643E+01 0.4979927E+01 0.2128918E-01 0.2656885E+00 -0.3538554E+00 -0.8816689E-01
104 2.311243 0.898023 0.975777 0.3317786E-01 0.1202451E+00 0.3231786E-01 0.1963178E+01 0.1505855E+00 0.2987679E-01 -0.2969230E-01 0.1844840E-03
105 1.580772 1.430093 -3.231534 0.2588990E+00 0.9251897E+00 0.3578365E+01 0.7833089E+01 0.4928494E-02 0.4561605E+00 -0.6810236E+00 -0.2248631E+00
108 2.258126 2.869367 2.658002 0.1682033E+00 0.6507724E+00 0.1520744E+01 0.5427188E+01 0.5796291E-01 0.2556231E+00 -0.3485530E+00 -0.9292997E-01
109 2.475034 4.227950 2.024054 0.2565736E+00 0.9413291E+00 0.3577826E+01 0.7583882E+01 0.5149767E-02 0.4543436E+00 -0.6733548E+00 -0.2190113E+00
110 2.888213 2.976191 1.297423 0.2021113E+00 0.7515391E+00 0.2204460E+01 0.6382331E+01 0.5207826E-01 0.3251137E+00 -0.4623425E+00 -0.1372289E+00
111 3.049461 -0.238935 0.092297 0.1874044E+00 0.7873228E+00 0.2065253E+01 0.5371474E+01 0.2773854E-01 0.3074323E+00 -0.4180338E+00 -0.1106016E+00
112 3.479082 0.449266 1.360491 0.1620303E+00 0.6259847E+00 0.1401762E+01 0.5301227E+01 0.3235859E-01 0.2426011E+00 -0.3287060E+00 -0.8610490E-01
114 2.835766 0.382296 2.850289 0.1231148E+00 0.4968134E+00 0.7990954E+00 0.4226071E+01 0.3315739E-01 0.1702843E+00 -0.2163652E+00 -0.4608092E-01
115 2.948320 1.043008 -0.446973 0.1268624E+00 0.5294266E+00 0.8895430E+00 0.4168971E+01 0.3220791E-01 0.1802030E+00 -0.2280492E+00 -0.4784629E-01
116 3.461545 1.678770 0.638028 0.9544504E-01 0.3860243E+00 0.4551193E+00 0.3558394E+01 0.2497204E-01 0.1215718E+00 -0.1466376E+00 -0.2506575E-01
117 4.338278 0.539091 0.085453 0.2581107E+00 0.9178646E+00 0.3541466E+01 0.7855575E+01 0.2887999E-02 0.4534089E+00 -0.6773516E+00 -0.2239427E+00
118 -2.596356 -2.780126 -0.228436 0.2371388E+00 0.8559158E+00 0.2999661E+01 0.7314534E+01 0.2638582E-01 0.4035120E+00 -0.5930450E+00 -0.1895330E+00
119 -2.282819 4.316261 1.025420 0.3306023E+00 -0.1780334E+01 0.6351274E+01 -0.6118170E+01 0.3800370E-02 0.1571271E+00 -0.7593376E+00 -0.6022105E+00
120 1.150862 -2.973652 1.343928 0.1944841E+00 0.7291551E+00 0.2041043E+01 0.6169738E+01 0.5617777E-01 0.3089715E+00 -0.4356543E+00 -0.1266827E+00
121 0.402326 -2.481556 -1.141663 0.2141639E+00 0.8061243E+00 0.2494271E+01 0.6553224E+01 0.5708939E-01 0.3544671E+00 -0.5074031E+00 -0.1529360E+00
122 0.821189 -3.463704 2.731228 0.2551590E+00 0.9385374E+00 0.3541980E+01 0.7536672E+01 0.5329147E-02 0.4511499E+00 -0.6676655E+00 -0.2165156E+00
123 1.211099 0.687537 4.053008 0.1619888E+00 0.6393248E+00 0.1451170E+01 0.5188397E+01 0.1301028E+00 0.2447654E+00 -0.3296996E+00 -0.8493421E-01
124 2.220018 1.516256 3.474924 0.1225120E+00 0.4633084E+00 0.7485572E+00 0.4494769E+01 0.1457337E-01 0.1639874E+00 -0.2121478E+00 -0.4816032E-01
125 2.609904 0.274093 4.321708 0.2608994E+00 0.9805236E+00 0.3806791E+01 0.7486468E+01 0.1312755E-02 0.4692814E+00 -0.6934319E+00 -0.2241505E+00
126 1.690468 -0.440946 3.286198 0.1339997E+00 0.5676434E+00 0.1016873E+01 0.4259685E+01 0.3234204E-01 0.1953565E+00 -0.2488021E+00 -0.5344563E-01
127 1.406034 3.572308 1.157197 0.1553427E+00 0.6684282E+00 0.1403337E+01 0.4627818E+01 0.2463228E-01 0.2402949E+00 -0.3134827E+00 -0.7318782E-01

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
72 1.169995 0.217205 -0.300680 0.3878074E-02 0.1514571E-01 0.8241081E-04 0.4355289E+00 -0.1358388E+00 0.2799134E-02 -0.1811842E-02 0.9872926E-03
92 1.729469 -0.747875 1.343145 0.4160847E-02 0.1688798E-01 0.1586288E-03 0.4392093E+00 -0.3565804E+00 0.3123721E-02 -0.2025445E-02 0.1098275E-02
98 1.271961 2.200187 -0.151229 0.4227320E-02 0.1730210E-01 0.1569062E-03 0.4401726E+00 -0.3393490E+00 0.3201012E-02 -0.2076500E-02 0.1124512E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 82 1 13 2.401486 2.403429 29
2 93 1 24 1.898157 1.898315 25
3 120 1 33 1.821140 1.821555 23
4 73 1 39 1.847953 1.848466 25
5 122 1 41 1.720172 1.720184 22
6 118 2 5 1.722143 1.722184 21
7 59 3 15 2.310588 2.312114 31
8 62 3 23 1.897880 1.898974 27
9 79 3 25 1.959237 1.959478 27
10 80 3 26 1.711453 1.711477 24
11 66 3 34 2.002479 2.003421 27
12 96 3 40 1.992630 1.993400 25
13 104 4 16 2.567241 2.568380 29
14 117 4 21 1.716871 1.716882 21
15 111 4 22 1.824021 1.824453 24
16 115 4 27 1.977347 1.977619 25
17 112 4 35 1.894079 1.894668 26
18 116 4 38 2.097232 2.098317 25
19 65 5 13 2.314730 2.316037 29
20 52 5 18 2.003938 2.004254 27
21 49 5 28 1.720297 1.720328 26
22 46 5 29 2.361258 2.361973 29
23 48 5 39 2.065033 2.066084 29
24 105 6 8 1.715642 1.715651 24
25 70 6 15 2.514748 2.516045 30
26 89 6 20 1.935188 1.935518 26
27 103 6 27 1.864542 1.865002 24
28 85 6 31 2.069513 2.070533 25
29 97 6 40 1.905592 1.906246 25
30 109 7 9 1.718174 1.718192 23
31 99 7 16 2.395382 2.397355 29
32 127 7 25 1.892501 1.892705 24
33 108 7 32 1.878316 1.878884 26
34 110 7 38 1.806828 1.807139 23
35 87 10 16 2.304982 2.306408 29
36 123 10 17 1.895745 1.896861 24
37 126 10 24 1.951712 1.951911 25
38 124 10 32 2.006721 2.007646 25
39 114 10 35 2.001551 2.002355 26
40 125 10 37 1.711544 1.711569 22
41 94 11 13 2.526760 2.528095 29
42 100 11 19 1.722828 1.722847 23
43 95 11 20 1.893742 1.894132 26
44 101 11 22 2.069583 2.069832 25
45 121 11 29 1.788299 1.788618 23
46 91 11 33 2.059364 2.060246 27
47 56 12 15 2.396813 2.398476 29
48 54 12 18 1.864132 1.864279 24
49 45 12 30 1.720657 1.720672 23
50 57 12 31 1.820210 1.820604 27
51 58 12 34 1.880416 1.880944 27
52 76 13 36 1.761366 1.761415 26
53 68 14 17 3.039283 3.055255 33
54 61 14 23 3.030917 3.049391 33
55 47 14 28 3.069152 3.117884 33
56 71 14 36 1.633251 1.633262 23
57 75 15 36 1.756907 1.756967 25
58 84 16 36 1.761139 1.761204 24
59 88 17 43 0.980416 0.980663 21
60 119 23 42 0.980371 0.980616 20

Timing

Factor
Cpu 155212.17
System 519.30
Elapsed 156598.33


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