GENERAL INFO

Title: /VMo V01Mo12O40-0H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116124
Program: ADF 2019
Author: Buils, Jordi
Formula: Mo12O40V
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: -3
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 0.69
System 0.01
Elapsed 0.76

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.62
System 0.03
Elapsed 0.70

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.42
System 0.02
Elapsed 0.48

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -340.8860 eV
Kinetic Energy 417.4188 eV
Coulomb (Steric+OrbInt) Energy -185.9362 eV
XC Energy -328.1394 eV
Solvation -10.3117 eV
Total Bonding Energy -447.8545 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000096448
Orthogonalized Fragments: 0.00047173122949
SCF: 0.00017258128555

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
0.12444630 0.06332890 0.01985242 0.14103740

Quadrupole moment

XX YY ZZ XY XZ YZ
-0.05573885 0.12914334 -0.01002255 -0.07241660 -0.03818421 0.12815545

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.712286 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.440 40.737 226.141 315.319
Internal Energy (kcal.mol-1): 0.889 0.889 123.134 124.912
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 223.888 229.850
G (kJ.mol-1 // kcal.mol-1) -43079.6 // -10296.3

QTAIM

Geometry in the CP search

Atom x y z
Mo -1.960324 -0.363762 3.017283
Mo 0.933016 -3.491411 -0.197940
Mo 2.155438 0.404497 -2.887356
Mo -1.123864 3.443873 0.068286
Mo 1.291971 -1.525431 3.027695
Mo 2.552829 2.560299 -0.211738
Mo -1.426504 1.660624 -2.881106
Mo -2.422406 -2.690178 0.059725
Mo -0.721870 -2.066296 -2.884504
Mo -3.489187 0.939045 -0.198731
Mo 0.676359 1.875518 3.019028
Mo 3.540777 -0.744604 0.070132
O 0.001985 -0.005138 1.707246
O -0.417335 -1.552822 -0.569810
O 1.553155 0.417401 -0.570856
O -1.136923 1.138433 -0.566291
O -3.262920 -0.910734 -0.412942
O 2.767948 -0.934386 1.767887
O -1.475387 -0.357998 -3.056588
O 1.967997 2.201719 1.699873
O 2.419334 -2.368177 -0.407790
O -0.575447 2.863003 1.762972
O 1.049084 -1.100565 -3.059371
O -2.889338 0.604702 1.703719
O 0.429530 1.455599 -3.057592
O -2.193700 -1.931205 1.762510
O 0.840171 3.286105 -0.416657
O 0.921712 -2.809216 1.710236
O 1.521600 0.350544 3.756243
O -2.182521 -2.823224 -1.946537
O 3.903516 1.104109 0.217850
O -3.242167 1.371117 -2.025338
O -1.062816 1.135429 3.749197
O 3.536032 -0.477815 -1.943650
O -2.908152 2.836699 0.220379
O 0.433697 -3.494128 -2.024574
O -1.003440 -3.931266 0.219363
O -1.354500 3.302001 -1.941963
O -0.453182 -1.497198 3.757928
O 2.809656 2.124516 -2.033877
O -3.164414 -0.690427 4.198771
O 1.624650 -5.051382 0.002378
O 2.829083 0.591261 -4.456676
O -1.288380 5.143968 0.253730
O 2.177694 -2.402911 4.209547
O 3.556393 3.939892 -0.008930
O -1.929554 2.149264 -4.449596
O -3.812895 -3.682707 0.244307
O -0.895944 -2.745484 -4.453098
O -5.186489 1.117034 0.001082
O 0.989077 3.082798 4.200697
O 5.096120 -1.450630 0.255121
V 0.000832 -0.000356 0.000424

Total CPs

Type CP Number
3,-3 53
3,+1 40
3,-1 82
3,+3 10

CP type: (3,-3) Atom

CP # x y z rho
1 -1.960324 -0.363762 3.017283 0.1240648E+06
2 0.933016 -3.491411 -0.197940 0.1240648E+06
3 2.155438 0.404497 -2.887356 0.1240648E+06
4 -1.123864 3.443873 0.068286 0.1240647E+06
5 1.291971 -1.525431 3.027695 0.1240648E+06
6 2.552829 2.560299 -0.211738 0.1240648E+06
7 -1.426504 1.660624 -2.881106 0.1240647E+06
8 -2.422406 -2.690178 0.059725 0.1240648E+06
9 -0.721870 -2.066296 -2.884504 0.1240648E+06
10 -3.489187 0.939045 -0.198731 0.1240647E+06
11 0.676359 1.875518 3.019028 0.1240648E+06
12 3.540777 -0.744604 0.070132 0.1240648E+06
13 0.001985 -0.005138 1.707246 0.3190912E+03
14 -0.417335 -1.552822 -0.569810 0.3190939E+03
15 1.553155 0.417401 -0.570856 0.3190940E+03
16 -1.136923 1.138433 -0.566291 0.3190925E+03
17 -3.262920 -0.910734 -0.412942 0.3190421E+03
18 2.767948 -0.934386 1.767887 0.3190426E+03
19 -1.475387 -0.357998 -3.056588 0.3190431E+03
20 1.967997 2.201719 1.699873 0.3190436E+03
21 2.419334 -2.368177 -0.407790 0.3190437E+03
22 -0.575447 2.863003 1.762972 0.3190434E+03
23 1.049084 -1.100565 -3.059371 0.3190416E+03
24 -2.889338 0.604702 1.703719 0.3190411E+03
25 0.429530 1.455599 -3.057592 0.3190424E+03
26 -2.193700 -1.931205 1.762510 0.3190400E+03
27 0.840171 3.286105 -0.416657 0.3190449E+03
28 0.921712 -2.809216 1.710236 0.3190421E+03
29 1.521600 0.350544 3.756243 0.3191376E+03
30 -2.182521 -2.823224 -1.946537 0.3191375E+03
31 3.903516 1.104109 0.217850 0.3191396E+03
32 -3.242167 1.371117 -2.025338 0.3191382E+03
33 -1.062816 1.135429 3.749197 0.3191382E+03
34 3.536032 -0.477815 -1.943650 0.3191387E+03
35 -2.908152 2.836699 0.220379 0.3191387E+03
36 0.433697 -3.494128 -2.024574 0.3191373E+03
37 -1.003440 -3.931266 0.219363 0.3191391E+03
38 -1.354500 3.302001 -1.941963 0.3191381E+03
39 -0.453182 -1.497198 3.757928 0.3191385E+03
40 2.809656 2.124516 -2.033877 0.3191379E+03
41 -3.164414 -0.690427 4.198771 0.3195372E+03
42 1.624650 -5.051382 0.002378 0.3195365E+03
43 2.829083 0.591261 -4.456676 0.3195371E+03
44 -1.288380 5.143968 0.253730 0.3195368E+03
45 2.177694 -2.402911 4.209547 0.3195375E+03
46 3.556393 3.939892 -0.008930 0.3195372E+03
47 -1.929554 2.149264 -4.449596 0.3195372E+03
48 -3.812895 -3.682707 0.244307 0.3195366E+03
49 -0.895944 -2.745484 -4.453098 0.3195366E+03
50 -5.186489 1.117034 0.001082 0.3195365E+03
51 0.989077 3.082798 4.200697 0.3195376E+03
52 5.096120 -1.450630 0.255121 0.3195367E+03
53 0.000832 -0.000356 0.000424 0.1070767E+05

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -1.221828 2.312082 -1.062798 0.2752209E-01 0.1070210E+00 0.1556146E-01 0.1615399E+01 -0.3727970E+01 0.2504023E-01 -0.2332521E-01 0.1715013E-02
56 -2.045553 1.293449 -1.449691 0.2757456E-01 0.1072703E+00 0.1562551E-01 0.1616769E+01 -0.3718455E+01 0.2510468E-01 -0.2339180E-01 0.1712887E-02
58 -1.461148 0.479661 0.965888 0.8591091E-02 0.3131450E-01 0.7650515E-03 0.7930153E+00 -0.1423529E+01 0.6253786E-02 -0.4678948E-02 0.1574838E-02
61 -2.147359 1.824893 -0.190890 0.2744585E-01 0.1066468E+00 0.1551534E-01 0.1613590E+01 -0.3816447E+01 0.2494465E-01 -0.2322759E-01 0.1717059E-02
63 -2.220935 -0.885686 -1.671131 0.5535659E-02 0.2294645E-01 0.5662916E-03 0.5202114E+00 -0.2327617E+01 0.4321783E-02 -0.2906954E-02 0.1414829E-02
64 -2.359311 -0.339808 -1.682554 0.5533080E-02 0.2293288E-01 0.5647573E-03 0.5201151E+00 -0.2311423E+01 0.4319136E-02 -0.2905051E-02 0.1414084E-02
66 -1.797285 1.788458 1.440338 0.5588620E-02 0.2314368E-01 0.5736090E-03 0.5240288E+00 -0.2292202E+01 0.4362611E-02 -0.2939303E-02 0.1423308E-02
67 -1.712372 -0.464887 -0.402086 0.8548625E-02 0.3119199E-01 0.7591536E-03 0.7895820E+00 -0.1423647E+01 0.6224857E-02 -0.4651718E-02 0.1573139E-02
68 -2.743210 -0.735679 1.003544 0.1159781E-01 0.5770367E-01 0.2217418E-02 0.7096369E+00 -0.1242188E+01 0.1132347E-01 -0.8221027E-02 0.3102445E-02
69 -1.550989 1.562445 1.914585 0.5575076E-02 0.2312932E-01 0.5669711E-03 0.5222378E+00 -0.2207664E+01 0.4358179E-02 -0.2934027E-02 0.1424152E-02
73 -1.026454 -1.143396 0.975167 0.8553014E-02 0.3122011E-01 0.7599453E-03 0.7895460E+00 -0.1422821E+01 0.6230422E-02 -0.4655818E-02 0.1574604E-02
74 0.314952 -1.514165 0.963706 0.8534161E-02 0.3113548E-01 0.7568768E-03 0.7887856E+00 -0.1424325E+01 0.6212547E-02 -0.4641225E-02 0.1571322E-02
77 -0.650926 -2.454232 1.444505 0.5539060E-02 0.2298057E-01 0.5634318E-03 0.5199710E+00 -0.2257688E+01 0.4327980E-02 -0.2910817E-02 0.1417163E-02
79 -0.408914 -0.675750 2.713307 0.2751933E-01 0.1070548E+00 0.1572482E-01 0.1614619E+01 -0.3950597E+01 0.2504466E-01 -0.2332563E-01 0.1719037E-02
81 -0.939785 -0.242023 -1.538846 0.8543088E-02 0.3111981E-01 0.7564530E-03 0.7905591E+00 -0.1424807E+01 0.6211720E-02 -0.4643488E-02 0.1568232E-02
83 1.875777 -1.482627 -1.670387 0.5500177E-02 0.2277831E-01 0.5590287E-03 0.5184649E+00 -0.2344889E+01 0.4288459E-02 -0.2882339E-02 0.1406120E-02
87 -0.096753 -2.418123 -1.451449 0.2758390E-01 0.1074163E+00 0.1569379E-01 0.1615483E+01 -0.3752700E+01 0.2513310E-01 -0.2341213E-01 0.1720975E-02
90 1.504206 -0.318089 0.975180 0.8535301E-02 0.3107126E-01 0.7540854E-03 0.7905920E+00 -0.1424789E+01 0.6202071E-02 -0.4636329E-02 0.1565743E-02
91 0.789046 -0.033216 2.713322 0.2747358E-01 0.1068239E+00 0.1554127E-01 0.1613628E+01 -0.3783527E+01 0.2498624E-01 -0.2326650E-01 0.1719740E-02
92 0.681985 -0.691913 -1.541467 0.8514910E-02 0.3102421E-01 0.7519037E-03 0.7886406E+00 -0.1424939E+01 0.6190159E-02 -0.4624264E-02 0.1565895E-02
94 0.001228 -0.001214 -3.015523 0.1157358E-01 0.5753939E-01 0.2205419E-02 0.7091875E+00 -0.1242410E+01 0.1129016E-01 -0.8195467E-02 0.3094690E-02
95 1.147744 1.025395 0.963330 0.8583206E-02 0.3126452E-01 0.7638980E-03 0.7930684E+00 -0.1425366E+01 0.6243874E-02 -0.4671618E-02 0.1572256E-02
97 2.132495 0.563070 1.909711 0.5562629E-02 0.2304669E-01 0.5693514E-03 0.5221613E+00 -0.2299102E+01 0.4342536E-02 -0.2923399E-02 0.1419137E-02
98 0.256863 0.936775 -1.539260 0.8543292E-02 0.3113085E-01 0.7567263E-03 0.7903103E+00 -0.1424426E+01 0.6213601E-02 -0.4644490E-02 0.1569111E-02
101 1.476900 -1.869528 -1.681183 0.5501596E-02 0.2278747E-01 0.5602793E-03 0.5184793E+00 -0.2357658E+01 0.4290197E-02 -0.2883526E-02 0.1406671E-02
102 2.007831 -2.009193 1.010143 0.1156320E-01 0.5746363E-01 0.2199685E-02 0.7090613E+00 -0.1242504E+01 0.1127499E-01 -0.8184072E-02 0.3090918E-02
110 1.258737 -1.248156 -0.400697 0.8572139E-02 0.3115161E-01 0.7594498E-03 0.7942332E+00 -0.1426885E+01 0.6222837E-02 -0.4657771E-02 0.1565066E-02
111 -0.360523 0.696378 2.709464 0.2768297E-01 0.1077250E+00 0.1575082E-01 0.1620507E+01 -0.3705665E+01 0.2522789E-01 -0.2352452E-01 0.1703369E-02
112 0.344979 2.369151 -1.674045 0.5537116E-02 0.2295089E-01 0.5674855E-03 0.5203389E+00 -0.2335318E+01 0.4322742E-02 -0.2907761E-02 0.1414981E-02
114 -0.473612 1.456365 0.979813 0.8544790E-02 0.3112851E-01 0.7569845E-03 0.7906007E+00 -0.1424968E+01 0.6213510E-02 -0.4644894E-02 0.1568616E-02
117 -0.578633 -2.129806 1.911591 0.5544980E-02 0.2300115E-01 0.5663441E-03 0.5204314E+00 -0.2291020E+01 0.4332297E-02 -0.2914306E-02 0.1417991E-02
123 0.733830 2.745750 1.000221 0.1155367E-01 0.5736913E-01 0.2193131E-02 0.7092537E+00 -0.1242535E+01 0.1125691E-01 -0.8171533E-02 0.3085375E-02
125 0.881408 2.216725 -1.685267 0.5543319E-02 0.2294707E-01 0.5705642E-03 0.5213976E+00 -0.2387755E+01 0.4323034E-02 -0.2909301E-02 0.1413733E-02
130 2.446603 0.662126 1.445602 0.5563949E-02 0.2304392E-01 0.5706941E-03 0.5224308E+00 -0.2315793E+01 0.4342272E-02 -0.2923564E-02 0.1418708E-02
138 0.452779 1.718932 -0.404059 0.8512069E-02 0.3106330E-01 0.7529057E-03 0.7872102E+00 -0.1423653E+01 0.6196107E-02 -0.4626388E-02 0.1569719E-02
144 -0.498034 -2.771137 -0.193770 0.2749508E-01 0.1068800E+00 0.1548379E-01 0.1614885E+01 -0.3681468E+01 0.2500495E-01 -0.2328991E-01 0.1715045E-02
152 -1.388169 -2.211306 -1.073209 0.2754559E-01 0.1072348E+00 0.1571504E-01 0.1614473E+01 -0.3857355E+01 0.2508612E-01 -0.2336354E-01 0.1722580E-02
157 2.142912 1.126019 -1.456593 0.2739922E-01 0.1064508E+00 0.1535043E-01 0.1611987E+01 -0.3671913E+01 0.2489167E-01 -0.2317066E-01 0.1721013E-02
161 2.646120 0.963707 -0.196776 0.2749540E-01 0.1068510E+00 0.1541512E-01 0.1615355E+01 -0.3602078E+01 0.2500027E-01 -0.2328778E-01 0.1712488E-02
171 2.612542 -0.096711 -1.065328 0.2750450E-01 0.1070319E+00 0.1556789E-01 0.1613515E+01 -0.3733719E+01 0.2503438E-01 -0.2331078E-01 0.1723594E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -3.335782 1.168527 -1.160607 0.1529060E+00 0.5899381E+00 0.1215904E+01 0.5107179E+01 0.7132157E-01 0.2238613E+00 -0.3002381E+00 -0.7637680E-01
57 -4.397100 1.035476 -0.091827 0.2389940E+00 0.8608128E+00 0.3038843E+01 0.7367998E+01 0.2343880E-02 0.4077382E+00 -0.6002733E+00 -0.1925350E+00
59 0.628870 -0.741198 2.333882 0.4500419E-01 0.1863396E+00 0.8282882E-01 0.2105698E+01 0.1775371E-01 0.4740557E-01 -0.4822623E-01 -0.8206577E-03
62 -2.603618 -0.538989 3.650068 0.2389656E+00 0.8615076E+00 0.3039638E+01 0.7360599E+01 0.2263820E-02 0.4078018E+00 -0.6002266E+00 -0.1924249E+00
65 -2.292913 -0.615490 -1.679180 0.5603615E-02 0.2251257E-01 0.7152395E-03 0.5411303E+00 0.2113231E+01 0.4259688E-02 -0.2891233E-02 0.1368454E-02
70 -2.442627 0.137956 2.306753 0.1538105E+00 0.6411878E+00 0.1312187E+01 0.4745384E+01 0.2948074E-01 0.2336431E+00 -0.3069892E+00 -0.7334611E-01
71 -2.074091 -1.178205 2.347607 0.1079687E+00 0.4460092E+00 0.6058746E+00 0.3782388E+01 0.1110888E-01 0.1446257E+00 -0.1777491E+00 -0.3312340E-01
76 -1.469161 0.425908 3.388326 0.1524361E+00 0.5884750E+00 0.1208394E+01 0.5093677E+01 0.7108290E-01 0.2229751E+00 -0.2988314E+00 -0.7585632E-01
78 -1.657681 -3.330047 0.136430 0.1533660E+00 0.5924332E+00 0.1225390E+01 0.5111196E+01 0.7142470E-01 0.2249073E+00 -0.3017063E+00 -0.7679898E-01
82 -0.949396 -0.180904 2.328261 0.4554338E-01 0.1886255E+00 0.8518151E-01 0.2121884E+01 0.1855452E-01 0.4811430E-01 -0.4907223E-01 -0.9579309E-03
84 -0.582283 0.583278 -0.289906 0.1947223E+00 0.7998460E+00 0.2611717E+01 0.5635940E+01 0.1895068E-03 0.3211362E+00 -0.4423109E+00 -0.1211747E+00
85 -0.086667 -3.698530 0.022161 0.1094381E+00 0.4226587E+00 0.5849194E+00 0.4082296E+01 0.2426414E-01 0.1423355E+00 -0.1790064E+00 -0.3667085E-01
86 -0.111972 -2.799873 -2.415395 0.1097152E+00 0.4236322E+00 0.5880217E+00 0.4090115E+01 0.2488249E-01 0.1428014E+00 -0.1796947E+00 -0.3689333E-01
88 0.240158 -2.480560 -0.383040 0.4498695E-01 0.1861966E+00 0.8268308E-01 0.2105971E+01 0.1872045E-01 0.4737129E-01 -0.4819343E-01 -0.8221417E-03
93 0.796426 0.213772 -0.292373 0.1950164E+00 0.8008360E+00 0.2619930E+01 0.5643150E+01 0.4808973E-03 0.3217742E+00 -0.4433395E+00 -0.1215652E+00
100 1.711378 -2.882465 -0.296216 0.1550327E+00 0.6456992E+00 0.1332927E+01 0.4774801E+01 0.3064899E-01 0.2360784E+00 -0.3107320E+00 -0.7465361E-01
103 2.939301 -1.587424 -0.177448 0.1056446E+00 0.4352907E+00 0.5760705E+00 0.3737482E+01 0.1207819E-01 0.1403356E+00 -0.1718485E+00 -0.3151291E-01
105 -1.269124 1.380835 -1.684494 0.4510671E-01 0.1867251E+00 0.8323541E-01 0.2109336E+01 0.1821885E-01 0.4753193E-01 -0.4838259E-01 -0.8506607E-03
106 3.711368 0.237286 0.140348 0.1541921E+00 0.5947659E+00 0.1238191E+01 0.5136935E+01 0.7206644E-01 0.2264307E+00 -0.3041700E+00 -0.7773925E-01
107 -3.160244 0.758261 0.793757 0.1076381E+00 0.4443911E+00 0.6015324E+00 0.3776804E+01 0.1158405E-01 0.1439976E+00 -0.1768974E+00 -0.3289982E-01
108 -2.268126 1.033247 -0.381732 0.4525561E-01 0.1874073E+00 0.8393039E-01 0.2113233E+01 0.1891014E-01 0.4773602E-01 -0.4862022E-01 -0.8841977E-03
109 -2.367478 1.497708 -2.414206 0.1097660E+00 0.4238466E+00 0.5888054E+00 0.4091201E+01 0.2444477E-01 0.1428928E+00 -0.1798240E+00 -0.3693118E-01
113 -0.444482 1.534153 -2.963648 0.1546842E+00 0.6444548E+00 0.1327196E+01 0.4766109E+01 0.3026716E-01 0.2353900E+00 -0.3096664E+00 -0.7427635E-01
115 0.203695 -1.551367 -2.962741 0.1070289E+00 0.4421493E+00 0.5945421E+00 0.3760216E+01 0.1177111E-01 0.1429656E+00 -0.1753939E+00 -0.3242826E-01
118 0.363531 -1.494796 3.398094 0.1533476E+00 0.5916825E+00 0.1223983E+01 0.5116655E+01 0.7087162E-01 0.2247569E+00 -0.3015931E+00 -0.7683626E-01
119 -0.615197 -2.293096 1.683977 0.5616257E-02 0.2255804E-01 0.7204785E-03 0.5420719E+00 0.2024682E+01 0.4269176E-02 -0.2898843E-02 0.1370333E-02
120 1.100874 -2.191356 2.315028 0.1544285E+00 0.6427887E+00 0.1321382E+01 0.4765306E+01 0.3057560E-01 0.2347600E+00 -0.3088228E+00 -0.7406282E-01
121 1.677820 -1.679152 -1.678119 0.5566101E-02 0.2236370E-01 0.7032767E-03 0.5386683E+00 0.2177320E+01 0.4229225E-02 -0.2867526E-02 0.1361699E-02
122 1.637852 2.930258 -0.307215 0.1563437E+00 0.6512566E+00 0.1359092E+01 0.4800963E+01 0.3108442E-01 0.2388202E+00 -0.3148263E+00 -0.7600606E-01
124 0.327324 0.907718 2.329261 0.4517801E-01 0.1869350E+00 0.8348642E-01 0.2112522E+01 0.1729293E-01 0.4761017E-01 -0.4848660E-01 -0.8764256E-03
126 1.765841 -1.993948 3.660621 0.2391919E+00 0.8612000E+00 0.3043258E+01 0.7374849E+01 0.2647470E-02 0.4081675E+00 -0.6010350E+00 -0.1928675E+00
127 2.054896 -1.211990 2.355868 0.1060664E+00 0.4374069E+00 0.5816812E+00 0.3744185E+01 0.1182777E-01 0.1411400E+00 -0.1729283E+00 -0.3178828E-01
128 3.113477 -0.851284 0.960383 0.1549389E+00 0.6450676E+00 0.1331194E+01 0.4774654E+01 0.3045068E-01 0.2358435E+00 -0.3104202E+00 -0.7457663E-01
129 2.503996 -0.150877 -0.256496 0.4517306E-01 0.1869228E+00 0.8350140E-01 0.2112273E+01 0.1897057E-01 0.4760514E-01 -0.4847957E-01 -0.8744305E-03
131 -3.352802 -0.039986 -0.299508 0.1546035E+00 0.6444040E+00 0.1327123E+01 0.4762343E+01 0.2980447E-01 0.2352704E+00 -0.3094397E+00 -0.7416937E-01
133 -2.297242 -2.269751 0.952519 0.1536807E+00 0.6403485E+00 0.1309505E+01 0.4744921E+01 0.2931744E-01 0.2333249E+00 -0.3065626E+00 -0.7323776E-01
134 -2.280960 -2.741857 -0.991118 0.1105518E+00 0.4273792E+00 0.5988879E+00 0.4105911E+01 0.2521175E-01 0.1443457E+00 -0.1818467E+00 -0.3750094E-01
135 -2.849237 -1.749290 -0.184841 0.1072493E+00 0.4431957E+00 0.5974286E+00 0.3764219E+01 0.1143703E-01 0.1433778E+00 -0.1759568E+00 -0.3257892E-01
136 -1.236795 3.346902 -0.984470 0.1096475E+00 0.4233238E+00 0.5874180E+00 0.4088886E+01 0.2398104E-01 0.1426757E+00 -0.1795205E+00 -0.3684479E-01
137 -1.212259 4.353506 0.166393 0.2391154E+00 0.8607746E+00 0.3041139E+01 0.7374563E+01 0.2909792E-02 0.4079556E+00 -0.6007176E+00 -0.1927620E+00
139 0.001468 -0.002941 0.875114 0.1945732E+00 0.7997446E+00 0.2608706E+01 0.5629460E+01 0.5586068E-03 0.3208795E+00 -0.4418229E+00 -0.1209434E+00
140 0.656729 -3.473646 -1.159742 0.1527216E+00 0.5889979E+00 0.1212054E+01 0.5105053E+01 0.7108374E-01 0.2234524E+00 -0.2996553E+00 -0.7620290E-01
141 0.924506 -3.118554 0.797322 0.1065988E+00 0.4398192E+00 0.5883112E+00 0.3754851E+01 0.1211139E-01 0.1421138E+00 -0.1742729E+00 -0.3215904E-01
142 1.403875 -0.533224 3.389075 0.1103791E+00 0.4266651E+00 0.5967247E+00 0.4102083E+01 0.2465076E-01 0.1440365E+00 -0.1814067E+00 -0.3737023E-01
143 1.554538 -0.382748 -2.967552 0.1546045E+00 0.6436795E+00 0.1325456E+01 0.4767755E+01 0.3029630E-01 0.2351510E+00 -0.3093821E+00 -0.7423113E-01
145 2.678382 2.309641 -1.171291 0.1536764E+00 0.5926567E+00 0.1229062E+01 0.5126514E+01 0.7143447E-01 0.2253704E+00 -0.3025766E+00 -0.7720623E-01
146 2.234573 2.362505 0.785050 0.1054950E+00 0.4341305E+00 0.5735846E+00 0.3738631E+01 0.1281519E-01 0.1399823E+00 -0.1714320E+00 -0.3144970E-01
147 -1.443368 0.600604 -2.959550 0.1065100E+00 0.4395394E+00 0.5876605E+00 0.3752025E+01 0.1216014E-01 0.1419717E+00 -0.1740585E+00 -0.3208683E-01
148 -1.696735 1.922170 -3.719850 0.2390754E+00 0.8607959E+00 0.3040349E+01 0.7372324E+01 0.2650522E-02 0.4078854E+00 -0.6005718E+00 -0.1926864E+00
149 -0.818968 3.123735 0.956990 0.1555119E+00 0.6476137E+00 0.1342232E+01 0.4785236E+01 0.3082782E-01 0.2370600E+00 -0.3122165E+00 -0.7515653E-01
150 -0.094517 3.345421 -0.182889 0.1058472E+00 0.4372369E+00 0.5806815E+00 0.3732747E+01 0.1263538E-01 0.1408768E+00 -0.1724443E+00 -0.3156755E-01
151 -1.680508 1.681607 1.672364 0.5660106E-02 0.2270144E-01 0.7315774E-03 0.5456751E+00 0.1977171E+01 0.4299723E-02 -0.2924087E-02 0.1375636E-02
153 -1.120057 2.247590 -0.255331 0.4503212E-01 0.1864444E+00 0.8295296E-01 0.2106693E+01 0.1785398E-01 0.4743994E-01 -0.4826878E-01 -0.8288444E-03
154 1.112402 1.056387 3.393118 0.1529289E+00 0.5901862E+00 0.1216816E+01 0.5106305E+01 0.7085707E-01 0.2239340E+00 -0.3003214E+00 -0.7638743E-01
155 0.842819 2.520936 3.651891 0.2391123E+00 0.8615850E+00 0.3043060E+01 0.7367467E+01 0.2888143E-02 0.4080850E+00 -0.6007737E+00 -0.1926887E+00
156 1.345784 2.045854 2.305373 0.1550134E+00 0.6456692E+00 0.1332418E+01 0.4774033E+01 0.3079947E-01 0.2360468E+00 -0.3106763E+00 -0.7462948E-01
158 2.025876 1.452759 -0.390370 0.4499561E-01 0.1860095E+00 0.8263751E-01 0.2108765E+01 0.1874375E-01 0.4734536E-01 -0.4818833E-01 -0.8429728E-03
159 2.293243 0.613561 1.679077 0.5635059E-02 0.2262838E-01 0.7237502E-03 0.5434051E+00 0.2090661E+01 0.4283746E-02 -0.2910397E-02 0.1373350E-02
160 2.483372 1.302314 -2.421718 0.1095517E+00 0.4233467E+00 0.5868222E+00 0.4082714E+01 0.2384016E-01 0.1425746E+00 -0.1793125E+00 -0.3673793E-01
162 2.516478 0.505302 -3.726532 0.2391738E+00 0.8606776E+00 0.3041300E+01 0.7378394E+01 0.2382717E-02 0.4080470E+00 -0.6009247E+00 -0.1928776E+00
163 -3.166126 -3.221555 0.157364 0.2389435E+00 0.8608076E+00 0.3037234E+01 0.7365447E+01 0.2444482E-02 0.4076443E+00 -0.6000867E+00 -0.1924424E+00
164 -1.158303 -0.954983 3.385012 0.1102136E+00 0.4268057E+00 0.5958423E+00 0.4090483E+01 0.2481437E-01 0.1438777E+00 -0.1810539E+00 -0.3717626E-01
165 -1.104988 -1.153415 -2.964657 0.1549495E+00 0.6453164E+00 0.1332138E+01 0.4773357E+01 0.3045841E-01 0.2358996E+00 -0.3104702E+00 -0.7457053E-01
166 -2.060498 3.102384 0.140860 0.1537712E+00 0.5931223E+00 0.1231195E+01 0.5127752E+01 0.7115231E-01 0.2255781E+00 -0.3028756E+00 -0.7729749E-01
167 0.618614 2.294592 -1.681872 0.5606670E-02 0.2253659E-01 0.7158392E-03 0.5410450E+00 0.2193571E+01 0.4264152E-02 -0.2894158E-02 0.1369995E-02
168 -0.559811 -1.789390 -1.687887 0.4510108E-01 0.1867611E+00 0.8325427E-01 0.2108490E+01 0.1775224E-01 0.4753452E-01 -0.4837876E-01 -0.8442387E-03
169 0.022276 2.381931 2.349265 0.1057491E+00 0.4360217E+00 0.5779332E+00 0.3737371E+01 0.1270018E-01 0.1405692E+00 -0.1721330E+00 -0.3156381E-01
170 1.301964 -4.326427 -0.090776 0.2390598E+00 0.8607746E+00 0.3039689E+01 0.7371705E+01 0.2740092E-02 0.4078531E+00 -0.6005126E+00 -0.1926595E+00
172 3.242703 1.781369 0.014846 0.1086400E+00 0.4194956E+00 0.5756300E+00 0.4063205E+01 0.2333740E-01 0.1409366E+00 -0.1769994E+00 -0.3606273E-01
173 -3.161927 1.926163 0.022252 0.1095776E+00 0.4241076E+00 0.5879526E+00 0.4076993E+01 0.2435022E-01 0.1427297E+00 -0.1794326E+00 -0.3670284E-01
174 -1.386636 2.516511 -2.364879 0.1531699E+00 0.5910847E+00 0.1220850E+01 0.5111939E+01 0.7142255E-01 0.2244137E+00 -0.3010561E+00 -0.7664248E-01
175 3.090703 3.297630 -0.103192 0.2391351E+00 0.8611672E+00 0.3041884E+01 0.7372213E+01 0.2720301E-02 0.4080574E+00 -0.6008230E+00 -0.1927656E+00
176 3.514729 -0.600455 -0.984282 0.1088301E+00 0.4201738E+00 0.5777148E+00 0.4068485E+01 0.2383372E-01 0.1412569E+00 -0.1774704E+00 -0.3621347E-01
177 -1.387244 -2.090695 -0.261152 0.4519370E-01 0.1871765E+00 0.8366482E-01 0.2111016E+01 0.1827936E-01 0.4765995E-01 -0.4852577E-01 -0.8658172E-03
178 1.832077 0.409457 -1.689880 0.4477307E-01 0.1853204E+00 0.8178689E-01 0.2099189E+01 0.1911510E-01 0.4709600E-01 -0.4786190E-01 -0.7659034E-03
179 4.373093 -1.122017 0.167961 0.2390881E+00 0.8610159E+00 0.3040476E+01 0.7371092E+01 0.2544897E-02 0.4079455E+00 -0.6006370E+00 -0.1926915E+00
180 -1.484629 -2.458897 -2.368893 0.1526701E+00 0.5892771E+00 0.1212618E+01 0.5099763E+01 0.7072779E-01 0.2234284E+00 -0.2995376E+00 -0.7610915E-01
181 -0.213569 -0.796019 -0.291862 0.1950832E+00 0.8010924E+00 0.2622429E+01 0.5644564E+01 0.2035560E-03 0.3219245E+00 -0.4435758E+00 -0.1216514E+00
182 -0.814586 -2.430672 -3.723251 0.2390400E+00 0.8609112E+00 0.3039425E+01 0.7369518E+01 0.2737807E-02 0.4078394E+00 -0.6004510E+00 -0.1926116E+00
183 -0.238785 1.475898 3.381144 0.1102724E+00 0.4255111E+00 0.5944280E+00 0.4106578E+01 0.2468949E-01 0.1437266E+00 -0.1810755E+00 -0.3734885E-01
184 1.244867 0.948724 -2.963086 0.1062532E+00 0.4378616E+00 0.5834147E+00 0.3751279E+01 0.1215559E-01 0.1414161E+00 -0.1733669E+00 -0.3195074E-01
185 2.874208 -0.057551 -2.368676 0.1538069E+00 0.5930253E+00 0.1230705E+01 0.5130581E+01 0.7195512E-01 0.2256111E+00 -0.3029658E+00 -0.7735473E-01

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
60 -1.704136 -0.459106 0.622612 0.4892340E-02 0.1714074E-01 0.1016873E-03 0.5668193E+00 -0.7031440E-02 0.3261612E-02 -0.2238037E-02 0.1023574E-02
72 -1.832089 -0.487614 -1.341094 0.4831898E-02 0.1940193E-01 0.1836824E-03 0.4904911E+00 -0.3874920E+00 0.3630174E-02 -0.2409867E-02 0.1220308E-02
75 -1.333496 1.335962 1.344209 0.4865840E-02 0.1951319E-01 0.1849893E-03 0.4934176E+00 -0.3907308E+00 0.3653371E-02 -0.2428445E-02 0.1224926E-02
80 0.001969 -0.000884 -1.873550 0.4872616E-02 0.1706145E-01 0.1007593E-03 0.5656324E+00 -0.1022859E-01 0.3245679E-02 -0.2225996E-02 0.1019683E-02
89 1.247672 -1.248542 0.628963 0.4879761E-02 0.1707424E-01 0.1009064E-03 0.5665906E+00 -0.1860032E-01 0.3248794E-02 -0.2229029E-02 0.1019766E-02
96 1.831308 0.488483 1.337771 0.4851384E-02 0.1947060E-01 0.1845819E-03 0.4920507E+00 -0.3878818E+00 0.3644289E-02 -0.2420927E-02 0.1223362E-02
99 0.455499 1.707190 0.619976 0.4876561E-02 0.1708263E-01 0.1010147E-03 0.5656936E+00 -0.2709878E-01 0.3249752E-02 -0.2228847E-02 0.1020905E-02
104 1.342242 -1.341927 -1.343703 0.4815552E-02 0.1932096E-01 0.1833753E-03 0.4897726E+00 -0.3895515E+00 0.3614447E-02 -0.2398654E-02 0.1215794E-02
116 -0.491467 -1.835354 1.336746 0.4834827E-02 0.1942660E-01 0.1838046E-03 0.4903633E+00 -0.3893990E+00 0.3634686E-02 -0.2412724E-02 0.1221963E-02
132 0.488540 1.833192 -1.341240 0.4825954E-02 0.1938755E-01 0.1827174E-03 0.4898490E+00 -0.3850273E+00 0.3626965E-02 -0.2407043E-02 0.1219922E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 82 1 13 2.386517 2.386848 27
2 70 1 24 1.877882 1.878492 24
3 71 1 26 2.021335 2.021803 25
4 76 1 33 1.894411 1.895145 25
5 164 1 39 2.026008 2.026750 24
6 62 1 41 1.718272 1.718291 25
7 88 2 14 2.391624 2.391961 27
8 100 2 21 1.874789 1.875404 25
9 141 2 28 2.026488 2.026950 24
10 140 2 36 1.893653 1.894383 24
11 85 2 37 2.029157 2.029900 24
12 170 2 42 1.718137 1.718151 21
13 178 3 15 2.393550 2.393875 27
14 143 3 23 1.875852 1.876465 24
15 184 3 25 2.027943 2.028404 25
16 185 3 34 1.890792 1.891519 25
17 160 3 40 2.028520 2.029260 24
18 162 3 43 1.717976 1.717993 21
19 153 4 16 2.391216 2.391545 27
20 149 4 22 1.873535 1.874154 28
21 150 4 27 2.029162 2.029620 26
22 166 4 35 1.890892 1.891606 24
23 136 4 38 2.028404 2.029152 24
24 137 4 44 1.718074 1.718089 22
25 59 5 13 2.391430 2.391768 31
26 127 5 18 2.028536 2.028992 25
27 120 5 28 1.876404 1.877025 27
28 142 5 29 2.025536 2.026276 24
29 118 5 39 1.891982 1.892698 26
30 126 5 45 1.717921 1.717939 23
31 158 6 15 2.391721 2.392079 31
32 146 6 20 2.030976 2.031433 24
33 122 6 27 1.871359 1.871975 28
34 172 6 31 2.032090 2.032835 24
35 145 6 40 1.891047 1.891767 24
36 175 6 46 1.718007 1.718023 22
37 105 7 16 2.390588 2.390925 27
38 147 7 19 2.026825 2.027288 24
39 113 7 25 1.875645 1.876257 25
40 109 7 32 2.028000 2.028748 24
41 174 7 38 1.892430 1.893158 25
42 148 7 47 1.718135 1.718151 21
43 177 8 14 2.389603 2.389936 27
44 135 8 17 2.023931 2.024396 24
45 133 8 26 1.878250 1.878863 25
46 134 8 30 2.024928 2.025672 24
47 78 8 37 1.891890 1.892619 26
48 163 8 48 1.718326 1.718341 21
49 168 9 14 2.390440 2.390797 30
50 165 9 19 1.875015 1.875632 25
51 115 9 23 2.024720 2.025184 26
52 180 9 30 1.893733 1.894459 23
53 86 9 36 2.028181 2.028926 24
54 182 9 49 1.718165 1.718181 21
55 108 10 16 2.389142 2.389474 27
56 131 10 17 1.875838 1.876447 24
57 107 10 24 2.022602 2.023066 25
58 55 10 32 1.893198 1.893924 23
59 173 10 35 2.028385 2.029128 24
60 57 10 50 1.718267 1.718284 21
61 124 11 13 2.390067 2.390401 27
62 156 11 20 1.874809 1.875428 29
63 169 11 22 2.029734 2.030191 26
64 154 11 29 1.893004 1.893720 26
65 183 11 33 2.026230 2.026975 24
66 155 11 51 1.718040 1.718056 23
67 129 12 15 2.389930 2.390266 27
68 128 12 18 1.875007 1.875618 27
69 103 12 21 2.030279 2.030742 24
70 106 12 31 1.889746 1.890467 27
71 176 12 34 2.031383 2.032128 24
72 179 12 52 1.718076 1.718093 23
73 139 13 53 1.706829 1.706829 24
74 181 14 53 1.705925 1.705925 22
75 93 15 53 1.706045 1.706046 21
76 84 16 53 1.706603 1.706605 22
77 65 17 19 3.238774 3.247204 35
78 159 18 20 3.237237 3.245610 35
79 121 21 23 3.242731 3.251226 35
80 151 22 24 3.233809 3.242153 35
81 167 25 27 3.239432 3.247909 35
82 119 26 28 3.237195 3.245461 35

Timing

Factor
Cpu 33175.33
System 1566.95
Elapsed 35397.29


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