GENERAL INFO

Title: /PMoW P01Mo04W05O31-3H-iso-2220
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115016
Program: ADF 2019
Author: Buils, Jordi
Formula: H3Mo4O31PW5
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( PBEc PBEx )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM
Temperature 298.150000 K
Pressure 1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: 0
Multiplicity: 1

Solvation input

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

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.36
System 0.02
Elapsed 0.41

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.60
System 0.02
Elapsed 0.66

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.75
System 0.02
Elapsed 0.81

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.45
System 0.03
Elapsed 0.51

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.33
System 0.03
Elapsed 1.41

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -304.5034 eV
Kinetic Energy 310.0415 eV
Coulomb (Steric+OrbInt) Energy -77.2425 eV
XC Energy -274.3508 eV
Solvation -1.6847 eV
Total Bonding Energy -347.7399 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000060048
Orthogonalized Fragments: 0.00039504917351
SCF: 0.00024057558255

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
-8.19482937 -6.11324248 -7.55906681 12.71481235

Quadrupole moment

XX YY ZZ XY XZ YZ
1.03740354 1.43403425 -2.82508211 1.75122630 4.64094894 -2.78862984

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.678837 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.401 40.336 197.975 286.712
Internal Energy (kcal.mol-1): 0.889 0.889 116.713 118.490
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 177.730 183.691
G (kJ.mol-1 // kcal.mol-1) -33411.2 // -7985.5

QTAIM

Geometry in the CP search

Atom x y z
W 0.400366 -2.337964 2.831680
W -0.021756 2.282120 -2.521943
W 2.329852 -2.552115 0.001739
W -2.547481 -0.005027 2.302311
W 2.801037 -0.017127 2.383511
O 3.554089 -3.721298 -0.216585
O 3.499629 4.064196 0.227387
O -3.522226 4.037863 0.047737
O 0.948882 -0.861464 0.939081
O -0.926254 -0.968462 -0.840957
O 0.867534 0.914780 -0.865498
O -0.889560 0.891272 0.961004
O -3.296646 -1.098658 0.972089
O 2.740018 -1.204912 -1.306437
O 4.085539 0.235777 3.491479
O 3.084964 1.310919 1.131167
O 0.241326 3.512322 4.085924
O 1.339261 1.147706 3.091378
O -1.119404 0.902732 -3.187743
O -1.190402 -1.321985 2.717484
O -1.317557 2.740780 -1.165424
O -0.253834 3.499923 -3.698371
O 1.131349 3.090671 1.319243
O 0.957847 -3.256239 -1.083674
O 3.369227 -1.498238 1.389315
O 4.013629 0.009419 -3.532446
O 3.553135 1.701819 -1.382038
O -3.336046 1.571244 1.377560
O 1.730051 -1.348421 3.562235
O 1.539888 1.322865 -3.326072
O -1.482673 1.399246 3.383391
O -3.671958 -0.204677 3.572267
O -1.370707 3.574628 1.738758
O 1.341469 -3.329549 1.572216
O 1.388655 3.339078 -1.500525
O 0.042196 -3.500138 4.040564
Mo -0.010949 2.387449 2.830208
Mo 2.376210 2.803057 -0.005479
Mo -2.357589 2.848365 0.418906
Mo 2.829165 0.378614 -2.361301
P -0.070186 -0.071382 -0.027204
H -1.582349 1.024576 -4.044140
H -4.155198 -1.549681 1.121406
H 1.090958 -4.125386 -1.518607

Total CPs

Type CP Number
3,-3 44
3,-1 61
3,+1 23
3,+3 5

CP type: (3,-3) Atom

CP # x y z rho
1 0.400366 -2.337964 2.831680 0.4361415E+07
2 -0.021756 2.282120 -2.521943 0.4361414E+07
3 2.329852 -2.552115 0.001739 0.4361414E+07
4 -2.547481 -0.005027 2.302311 0.4361414E+07
5 2.801037 -0.017127 2.383511 0.4361414E+07
6 3.554089 -3.721298 -0.216585 0.3195187E+03
7 3.499629 4.064196 0.227387 0.3196219E+03
8 -3.522226 4.037863 0.047737 0.3196193E+03
9 0.948882 -0.861464 0.939081 0.3187797E+03
10 -0.926254 -0.968462 -0.840957 0.3190847E+03
11 0.867534 0.914780 -0.865498 0.3187840E+03
12 -0.889560 0.891272 0.961004 0.3187887E+03
13 -3.296646 -1.098658 0.972089 0.3187509E+03
14 2.740018 -1.204912 -1.306437 0.3188676E+03
15 4.085539 0.235777 3.491479 0.3194708E+03
16 3.084964 1.310919 1.131167 0.3189630E+03
17 0.241326 3.512322 4.085924 0.3196253E+03
18 1.339261 1.147706 3.091378 0.3190007E+03
19 -1.119404 0.902732 -3.187743 0.3187558E+03
20 -1.190402 -1.321985 2.717484 0.3187977E+03
21 -1.317557 2.740780 -1.165424 0.3188752E+03
22 -0.253834 3.499923 -3.698371 0.3195167E+03
23 1.131349 3.090671 1.319243 0.3190655E+03
24 0.957847 -3.256239 -1.083674 0.3187551E+03
25 3.369227 -1.498238 1.389315 0.3190087E+03
26 4.013629 0.009419 -3.532446 0.3196144E+03
27 3.553135 1.701819 -1.382038 0.3192393E+03
28 -3.336046 1.571244 1.377560 0.3190826E+03
29 1.730051 -1.348421 3.562235 0.3190831E+03
30 1.539888 1.322865 -3.326072 0.3190859E+03
31 -1.482673 1.399246 3.383391 0.3191263E+03
32 -3.671958 -0.204677 3.572267 0.3195251E+03
33 -1.370707 3.574628 1.738758 0.3192350E+03
34 1.341469 -3.329549 1.572216 0.3190041E+03
35 1.388655 3.339078 -1.500525 0.3191054E+03
36 0.042196 -3.500138 4.040564 0.3194697E+03
37 -0.010949 2.387449 2.830208 0.1240647E+06
38 2.376210 2.803057 -0.005479 0.1240647E+06
39 -2.357589 2.848365 0.418906 0.1240649E+06
40 2.829165 0.378614 -2.361301 0.1240649E+06
41 -0.070186 -0.071382 -0.027204 0.2439645E+04
42 -1.582349 1.024576 -4.044140 0.4488993E+00
43 -4.155198 -1.549681 1.121406 0.4475841E+00
44 1.090958 -4.125386 -1.518607 0.4493393E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
45 -2.859995 2.160195 0.926357 0.1596928E+00 0.6156524E+00 0.1347240E+01 0.5261221E+01 0.4933012E-01 0.2375705E+00 -0.3212280E+00 -0.8365743E-01
49 -1.602131 1.830568 0.675334 0.3546675E-01 0.1414779E+00 0.4497312E-01 0.1864777E+01 0.8013333E-01 0.3457234E-01 -0.3377522E-01 0.7971277E-03
54 -0.396869 0.317762 0.371982 0.1822274E+00 0.5383919E+00 0.1537158E+01 0.7496712E+01 0.1255314E-01 0.2579057E+00 -0.3812134E+00 -0.1233077E+00
57 -0.454140 1.611847 1.866569 0.3235755E-01 0.1263863E+00 0.3485468E-01 0.1791455E+01 0.1576839E+00 0.3049836E-01 -0.2940014E-01 0.1098219E-02
58 0.726075 2.820672 -1.966979 0.1130302E+00 0.4500059E+00 0.6559648E+00 0.4046246E+01 0.2165935E-01 0.1508691E+00 -0.1892367E+00 -0.3836762E-01
60 -0.609654 1.561980 -2.899938 0.1660524E+00 0.6591507E+00 0.1541512E+01 0.5244495E+01 0.1283160E+00 0.2538965E+00 -0.3430053E+00 -0.8910880E-01
64 0.412201 1.559336 -1.656339 0.5752845E-01 0.2200711E+00 0.1329267E+00 0.2684446E+01 0.3105361E-01 0.6129389E-01 -0.6757001E-01 -0.6276114E-02
65 0.708971 1.730175 2.948451 0.1628161E+00 0.6888588E+00 0.1519631E+01 0.4856373E+01 0.3101161E-01 0.2541996E+00 -0.3361845E+00 -0.8198489E-01
68 1.809309 0.632402 -1.592253 0.3397819E-01 0.1349309E+00 0.4042993E-01 0.1820409E+01 0.9224304E-01 0.3272304E-01 -0.3171335E-01 0.1009683E-02
69 1.594139 1.830585 -0.439232 0.3126855E-01 0.1215747E+00 0.3206578E-01 0.1759070E+01 0.1580921E+00 0.2917321E-01 -0.2795275E-01 0.1220459E-02
76 2.995105 -3.185996 -0.114845 0.2644077E+00 0.9766600E+00 0.3870850E+01 0.7685284E+01 0.8498010E-03 0.4755229E+00 -0.7068808E+00 -0.2313579E+00
77 -2.941004 0.835480 1.804703 0.1267736E+00 0.4888926E+00 0.8249597E+00 0.4509356E+01 0.1796433E-01 0.1733400E+00 -0.2244569E+00 -0.5111689E-01
78 -1.803224 2.782660 -0.414283 0.1438387E+00 0.6138937E+00 0.1171314E+01 0.4432474E+01 0.1174284E-01 0.2156934E+00 -0.2779135E+00 -0.6222002E-01
79 -1.827279 3.223023 1.123154 0.1921970E+00 0.7119382E+00 0.1954535E+01 0.6195578E+01 0.5670430E-01 0.3024426E+00 -0.4269006E+00 -0.1244580E+00
81 -0.794584 1.856432 3.101206 0.1674380E+00 0.6350450E+00 0.1466744E+01 0.5519486E+01 0.5389746E-01 0.2518876E+00 -0.3450139E+00 -0.9312633E-01
82 -0.985723 0.043696 -1.993200 0.7757317E-02 0.3248194E-01 0.1883142E-02 0.6448972E+00 0.2903387E+00 0.6286469E-02 -0.4452454E-02 0.1834015E-02
83 -0.421029 -0.439308 -0.360731 0.2367986E+00 0.1149026E+01 0.4078716E+01 0.5435610E+01 0.6184749E-03 0.4517402E+00 -0.6162238E+00 -0.1644836E+00
84 0.082019 -2.094118 -0.931231 0.8199629E-02 0.3455933E-01 0.2176641E-02 0.6648211E+00 0.2065409E+00 0.6717213E-02 -0.4794592E-02 0.1922621E-02
87 0.340035 -0.385042 0.364954 0.1795000E+00 0.5155655E+00 0.1449313E+01 0.7634315E+01 0.4762063E-02 0.2499271E+00 -0.3709629E+00 -0.1210358E+00
88 1.064906 -3.933458 -1.420835 0.3297727E+00 -0.1793656E+01 0.6374282E+01 -0.6047354E+01 0.4663985E-02 0.1530103E+00 -0.7544345E+00 -0.6014242E+00
89 1.613457 -2.950337 -0.578380 0.1656501E+00 0.6564599E+00 0.1530274E+01 0.5244747E+01 0.1283916E+00 0.2528669E+00 -0.3416188E+00 -0.8875193E-01
90 1.798991 -2.938358 0.837562 0.1198895E+00 0.4632070E+00 0.7288468E+00 0.4336508E+01 0.1265172E-01 0.1608970E+00 -0.2059923E+00 -0.4509529E-01
91 2.134890 0.879407 -2.856503 0.1621612E+00 0.6247935E+00 0.1391579E+01 0.5318491E+01 0.5006795E-01 0.2425889E+00 -0.3289793E+00 -0.8639049E-01
92 1.837154 -0.436823 1.632609 0.3850111E-01 0.1441947E+00 0.4887184E-01 0.2097905E+01 0.8724236E-01 0.3663690E-01 -0.3722513E-01 -0.5882268E-03
93 2.773789 -0.453966 -1.799387 0.1412559E+00 0.6058673E+00 0.1132282E+01 0.4357594E+01 0.1217022E-01 0.2109830E+00 -0.2704992E+00 -0.5951621E-01
94 3.085003 -0.811000 1.845354 0.1711793E+00 0.6622383E+00 0.1581886E+01 0.5491417E+01 0.4222716E-01 0.2618991E+00 -0.3582387E+00 -0.9633957E-01
95 3.202925 1.084839 -1.835095 0.1934032E+00 0.7173823E+00 0.1982608E+01 0.6213006E+01 0.5672879E-01 0.3052762E+00 -0.4312069E+00 -0.1259307E+00
96 -3.966207 -1.448838 1.091743 0.3291867E+00 -0.1805432E+01 0.6398505E+01 -0.5990125E+01 0.4693397E-02 0.1497098E+00 -0.7507775E+00 -0.6010677E+00
98 -2.089599 -0.995141 0.139230 0.8000197E-02 0.3363427E-01 0.2033331E-02 0.6556403E+00 0.2582021E+00 0.6524544E-02 -0.4640521E-02 0.1884023E-02
99 0.904799 -2.854377 2.147337 0.1761699E+00 0.6826402E+00 0.1688947E+01 0.5588656E+01 0.5238838E-01 0.2727334E+00 -0.3748068E+00 -0.1020734E+00
100 0.205936 -2.968518 3.486907 0.2591105E+00 0.9415200E+00 0.3626420E+01 0.7707706E+01 0.5184273E-02 0.4592933E+00 -0.6832067E+00 -0.2239133E+00
101 2.967595 2.208903 -0.727329 0.8577290E-01 0.3408098E+00 0.3523016E+00 0.3373012E+01 0.2287344E-01 0.1046998E+00 -0.1241971E+00 -0.1949733E-01
102 -0.723436 2.984903 2.240327 0.8799946E-01 0.3491723E+00 0.3723767E+00 0.3435896E+01 0.2124210E-01 0.1081837E+00 -0.1290743E+00 -0.2089063E-01
103 0.585470 2.744246 2.029444 0.1076757E+00 0.4453631E+00 0.6089094E+00 0.3770753E+01 0.3421251E-01 0.1442003E+00 -0.1770598E+00 -0.3285951E-01
104 2.736498 2.011612 0.587971 0.1115976E+00 0.4652313E+00 0.6639744E+00 0.3831503E+01 0.3300268E-01 0.1518109E+00 -0.1873139E+00 -0.3550303E-01
105 2.858855 -1.979968 0.738053 0.1151876E+00 0.4614800E+00 0.6863744E+00 0.4071956E+01 0.2016284E-01 0.1552103E+00 -0.1950505E+00 -0.3984026E-01
106 -1.681269 0.433431 1.593543 0.5947682E-01 0.2251963E+00 0.1416303E+00 0.2773095E+01 0.3086490E-01 0.6355317E-01 -0.7080726E-01 -0.7254088E-02
107 -1.970680 0.737608 2.852102 0.1049723E+00 0.4151395E+00 0.5525398E+00 0.3877426E+01 0.1747840E-01 0.1362596E+00 -0.1687343E+00 -0.3247473E-01
108 0.810785 1.767207 -2.923501 0.1232286E+00 0.4756586E+00 0.7752473E+00 0.4420829E+01 0.1409316E-01 0.1668933E+00 -0.2148720E+00 -0.4797867E-01
109 -0.145451 2.943561 -3.159353 0.2627417E+00 0.9828696E+00 0.3855310E+01 0.7556703E+01 0.1055826E-02 0.4732805E+00 -0.7008436E+00 -0.2275631E+00
110 0.659043 -1.572459 1.844472 0.4158782E-01 0.1582495E+00 0.6006129E-01 0.2173773E+01 0.5440869E-01 0.4070819E-01 -0.4185401E-01 -0.1145815E-02
111 1.715886 2.935206 0.702353 0.1680372E+00 0.7038135E+00 0.1609948E+01 0.5009928E+01 0.3437503E-01 0.2642212E+00 -0.3524891E+00 -0.8826784E-01
112 2.539466 -1.827249 -0.689952 0.1444510E+00 0.6116622E+00 0.1198896E+01 0.4480252E+01 0.2668753E-01 0.2161271E+00 -0.2793386E+00 -0.6321152E-01
114 2.978871 3.478877 0.118693 0.2480660E+00 0.8668630E+00 0.3218188E+01 0.7785288E+01 0.3033757E-02 0.4256763E+00 -0.6346368E+00 -0.2089605E+00
115 2.934825 0.698120 1.712285 0.1760040E+00 0.7403520E+00 0.1811939E+01 0.5144924E+01 0.2813907E-01 0.2821026E+00 -0.3791172E+00 -0.9701461E-01
116 -1.818399 -0.700340 2.514338 0.1391785E+00 0.5944236E+00 0.1118129E+01 0.4333155E+01 0.2684920E-01 0.2063927E+00 -0.2641794E+00 -0.5778677E-01
117 -0.444559 -1.790523 2.763126 0.1559234E+00 0.6686776E+00 0.1419516E+01 0.4654954E+01 0.1180042E-01 0.2411406E+00 -0.3151118E+00 -0.7397117E-01
118 0.123542 2.990983 3.502989 0.2482242E+00 0.8691328E+00 0.3226749E+01 0.7773211E+01 0.4554172E-02 0.4263535E+00 -0.6354238E+00 -0.2090703E+00
119 1.601987 -1.672304 0.461565 0.5148345E-01 0.1927923E+00 0.9953078E-01 0.2546651E+01 0.3014628E-01 0.5258934E-01 -0.5698059E-01 -0.4391256E-02
121 1.116369 -1.800475 3.213300 0.1994943E+00 0.7472117E+00 0.2157985E+01 0.6281358E+01 0.5313298E-01 0.3200979E+00 -0.4533930E+00 -0.1332950E+00
123 -2.970201 -0.590989 1.609902 0.1683185E+00 0.6711415E+00 0.1593952E+01 0.5268480E+01 0.1270080E+00 0.2591859E+00 -0.3505865E+00 -0.9140054E-01
124 -0.706374 2.517278 -1.792276 0.1410638E+00 0.5990132E+00 0.1142493E+01 0.4397471E+01 0.2543830E-01 0.2095915E+00 -0.2694297E+00 -0.5983820E-01
125 0.309202 0.327171 -0.361991 0.1847207E+00 0.5589281E+00 0.1622163E+01 0.7386691E+01 0.1133117E-01 0.2651809E+00 -0.3906298E+00 -0.1254489E+00
126 2.218887 -0.720631 2.981853 0.1007466E+00 0.4050540E+00 0.5123762E+00 0.3710945E+01 0.2430165E-01 0.1301395E+00 -0.1590156E+00 -0.2887604E-01
127 2.019898 0.596514 2.747024 0.1201685E+00 0.5018363E+00 0.7931220E+00 0.4018239E+01 0.3810588E-01 0.1676601E+00 -0.2098612E+00 -0.4220107E-01
128 3.463266 0.180157 -2.989151 0.2467301E+00 0.8757611E+00 0.3216888E+01 0.7637146E+01 0.2647706E-02 0.4246400E+00 -0.6303397E+00 -0.2056997E+00
129 -3.156422 -0.110694 2.992661 0.2636086E+00 0.9841589E+00 0.3878075E+01 0.7588346E+01 0.2257657E-02 0.4751989E+00 -0.7043580E+00 -0.2291592E+00
130 -2.981985 3.485089 0.219375 0.2470516E+00 0.8787461E+00 0.3230592E+01 0.7627742E+01 0.2965665E-02 0.4257431E+00 -0.6317996E+00 -0.2060565E+00
131 1.846178 3.064734 -0.800404 0.1617974E+00 0.6159994E+00 0.1366420E+01 0.5374261E+01 0.4898061E-01 0.2406058E+00 -0.3272118E+00 -0.8660595E-01
132 3.497801 0.119621 2.984722 0.2593297E+00 0.9303065E+00 0.3599259E+01 0.7811616E+01 0.4514074E-02 0.4578510E+00 -0.6831253E+00 -0.2252743E+00
133 -1.478577 1.001005 -3.855261 0.3296101E+00 -0.1796868E+01 0.6381555E+01 -0.6031584E+01 0.4674920E-02 0.1521036E+00 -0.7534241E+00 -0.6013205E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
46 -1.872365 2.004793 2.000687 0.1167253E-01 0.4972534E-01 0.1407507E-02 0.8323583E+00 -0.1087919E+01 0.1001211E-01 -0.7592887E-02 0.2419225E-02
47 -1.004289 2.173894 1.480801 0.1881659E-01 0.6635094E-01 0.5145684E-02 0.1382508E+01 -0.2329949E+01 0.1488060E-01 -0.1317347E-01 0.1707133E-02
48 -2.035080 1.465064 1.008345 0.2724539E-01 0.1080678E+00 0.1457992E-01 0.1573036E+01 -0.2750243E+01 0.2509440E-01 -0.2317186E-01 0.1922545E-02
51 -0.630534 0.393403 -1.805013 0.6832822E-02 0.2943264E-01 0.7997384E-03 0.5760375E+00 -0.1654381E+01 0.5611869E-02 -0.3865579E-02 0.1746291E-02
52 -0.613095 1.556781 -0.485620 0.1024143E-01 0.4449278E-01 0.1567125E-02 0.7480393E+00 -0.1433293E+01 0.8802227E-02 -0.6481260E-02 0.2320967E-02
53 -0.522565 -0.598656 1.559893 0.1094785E-01 0.4771385E-01 0.1807693E-02 0.7795612E+00 -0.1433095E+01 0.9502136E-02 -0.7075809E-02 0.2426326E-02
55 0.558560 0.549669 1.770283 0.7466096E-02 0.3061886E-01 0.6996054E-03 0.6418696E+00 -0.1376336E+01 0.5922031E-02 -0.4189348E-02 0.1732684E-02
56 0.515422 1.745027 0.587525 0.7222341E-02 0.2930593E-01 0.6499436E-03 0.6345330E+00 -0.1390236E+01 0.5659138E-02 -0.3991793E-02 0.1667345E-02
59 -0.007605 2.761677 0.022330 0.3889421E-02 0.1596354E-01 0.2352298E-03 0.4152333E+00 -0.1569276E+01 0.2936782E-02 -0.1882678E-02 0.1054104E-02
66 1.738461 0.587622 0.518832 0.7525164E-02 0.3082658E-01 0.7106551E-03 0.6459732E+00 -0.1378450E+01 0.5967477E-02 -0.4228310E-02 0.1739167E-02
67 1.441853 0.958859 -2.015584 0.2655855E-01 0.1050205E+00 0.1385433E-01 0.1551241E+01 -0.2817573E+01 0.2429143E-01 -0.2232773E-01 0.1963703E-02
70 2.151142 1.443549 -0.994695 0.1827544E-01 0.6445476E-01 0.4833613E-02 0.1355620E+01 -0.2319349E+01 0.1438313E-01 -0.1265258E-01 0.1730556E-02
71 2.012949 1.983874 -1.902798 0.1179494E-01 0.5055768E-01 0.1569556E-02 0.8330136E+00 -0.1175661E+01 0.1018108E-01 -0.7722743E-02 0.2458338E-02
72 1.816147 1.826434 1.813720 0.1164998E-01 0.5794518E-01 0.2256428E-02 0.7119858E+00 -0.1254117E+01 0.1137654E-01 -0.8266778E-02 0.3109759E-02
74 1.348105 2.106747 -0.880593 0.2623299E-01 0.1029564E+00 0.1308292E-01 0.1550146E+01 -0.2649555E+01 0.2380930E-01 -0.2187950E-01 0.1929806E-02
75 2.753154 0.020824 -0.025088 0.3872268E-02 0.1584755E-01 0.2274293E-03 0.4152025E+00 -0.1501528E+01 0.2915423E-02 -0.1868958E-02 0.1046465E-02
80 -0.895559 1.359068 2.148901 0.2706416E-01 0.1070128E+00 0.1437335E-01 0.1570972E+01 -0.2792260E+01 0.2484023E-01 -0.2292725E-01 0.1912980E-02
85 1.557500 -0.532310 -0.574972 0.9936479E-02 0.4281906E-01 0.1455014E-02 0.7390893E+00 -0.1434407E+01 0.8455139E-02 -0.6205514E-02 0.2249625E-02
86 0.484691 -1.863563 -0.536378 0.6810671E-02 0.2875347E-01 0.7199931E-03 0.5864613E+00 -0.1550686E+01 0.5494862E-02 -0.3801356E-02 0.1693506E-02
97 -1.874498 -0.625566 0.504158 0.6907189E-02 0.2898874E-01 0.7488034E-03 0.5955057E+00 -0.1587233E+01 0.5550748E-02 -0.3854309E-02 0.1696439E-02
113 2.146570 -1.049175 1.242584 0.2899718E-01 0.1185256E+00 0.2048271E-01 0.1591210E+01 -0.9208138E+01 0.2761256E-01 -0.2559372E-01 0.2018839E-02
120 1.157736 -2.072209 1.242128 0.2857652E-01 0.1157402E+00 0.1931167E-01 0.1590296E+01 -0.7190755E+01 0.2695924E-01 -0.2498344E-01 0.1975799E-02
122 1.447188 -0.999503 2.193360 0.2198147E-01 0.7740425E-01 0.7100981E-02 0.1535594E+01 -0.2347990E+01 0.1785327E-01 -0.1635548E-01 0.1497792E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
50 -1.816025 1.960065 1.948336 0.1166402E-01 0.4940353E-01 0.1203198E-02 0.8367630E+00 -0.8918748E+00 0.9956383E-02 -0.7561882E-02 0.2394501E-02
61 -0.010314 2.508663 0.062190 0.3845269E-02 0.1581056E-01 0.1570016E-03 0.4113490E+00 -0.4642710E+00 0.2906079E-02 -0.1859518E-02 0.1046561E-02
62 1.106710 1.140360 1.128481 0.4092072E-02 0.1662276E-01 0.9811722E-04 0.4339924E+00 -0.6540579E-01 0.3071050E-02 -0.1986410E-02 0.1084641E-02
63 2.525865 0.049257 -0.022753 0.3840602E-02 0.1574995E-01 0.1591502E-03 0.4120970E+00 -0.5112787E+00 0.2895430E-02 -0.1853372E-02 0.1042058E-02
73 1.912282 1.865554 -1.770967 0.1169375E-01 0.4939484E-01 0.1088396E-02 0.8404678E+00 -0.7200219E+00 0.9962255E-02 -0.7575801E-02 0.2386454E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 110 1 13 2.462287 2.463488 29
2 117 1 24 1.890977 1.891147 23
3 121 1 33 1.811344 1.811720 25
4 99 1 39 1.858808 1.859308 25
5 100 1 41 1.714740 1.714756 22
6 76 2 5 1.706872 1.706895 21
7 64 3 15 2.324707 2.326100 27
8 60 3 23 1.884366 1.885613 24
9 124 3 25 1.931221 1.931453 23
10 109 3 26 1.709060 1.709091 21
11 108 3 34 2.001381 2.002338 23
12 58 3 40 2.037085 2.037859 26
13 57 4 16 2.550378 2.551217 29
14 118 4 21 1.704642 1.704654 22
15 65 4 22 1.851551 1.852123 24
16 103 4 27 2.020490 2.020913 25
17 81 4 35 1.857022 1.857777 23
18 102 4 38 2.109407 2.110574 25
19 119 5 13 2.375708 2.377020 27
20 112 5 18 1.922112 1.922372 25
21 89 5 28 1.885818 1.887040 24
22 105 5 29 2.028873 2.029654 26
23 90 5 39 2.011890 2.012913 24
24 114 6 8 1.704925 1.704933 20
25 69 6 15 2.565409 2.566278 29
26 104 6 20 2.005187 2.005693 25
27 111 6 27 1.840460 1.841062 23
28 101 6 31 2.119620 2.120802 25
29 131 6 40 1.870226 1.870968 23
30 130 7 9 1.705594 1.705617 20
31 49 7 16 2.505832 2.507004 29
32 78 7 25 1.898247 1.898474 23
33 45 7 32 1.872815 1.873420 25
34 79 7 38 1.800945 1.801360 23
35 106 10 16 2.313256 2.314590 27
36 123 10 17 1.877969 1.879304 23
37 116 10 24 1.936081 1.936305 23
38 77 10 32 1.990384 1.991336 23
39 107 10 35 2.067494 2.068276 27
40 129 10 37 1.707951 1.707993 20
41 92 11 13 2.495949 2.496873 29
42 132 11 19 1.715081 1.715090 23
43 115 11 20 1.847345 1.847820 23
44 127 11 22 1.998674 1.999002 25
45 94 11 29 1.872153 1.872733 23
46 126 11 33 2.075752 2.076762 25
47 68 12 15 2.524459 2.525627 29
48 93 12 18 1.904794 1.905017 27
49 128 12 30 1.706119 1.706141 20
50 95 12 31 1.798321 1.798724 23
51 91 12 34 1.866716 1.867317 25
52 87 13 36 1.611345 1.611406 24
53 98 14 17 2.987113 2.994801 33
54 82 14 23 3.007670 3.016146 33
55 84 14 28 2.973663 2.980121 33
56 83 14 36 1.483172 1.483176 22
57 125 15 36 1.598303 1.598329 21
58 54 16 36 1.604566 1.604593 23
59 96 17 43 0.981239 0.981498 22
60 133 23 42 0.981111 0.981367 20
61 88 28 44 0.980970 0.981228 22

Timing

Factor
Cpu 34208.81
System 395.22
Elapsed 35328.37


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