GENERAL INFO
| Title: | /PMoW P01Mo02W07O31-3H-iso-3601 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115225 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H3Mo2O31PW7 |
| 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 |
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 | 0.34 |
| System | 0.04 |
| Elapsed | 0.41 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.59 |
| System | 0.04 |
| Elapsed | 0.65 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.74 |
| System | 0.04 |
| Elapsed | 0.81 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.46 |
| System | 0.02 |
| Elapsed | 0.51 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.33 |
| System | 0.04 |
| Elapsed | 1.41 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -316.2137 | eV |
| Kinetic Energy | 307.5482 | eV |
| Coulomb (Steric+OrbInt) Energy | -56.1034 | eV |
| XC Energy | -284.1636 | eV |
| Solvation | -1.7853 | eV |
| Total Bonding Energy | -350.7178 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000055496 |
| Orthogonalized Fragments: | 0.00041436261293 |
| SCF: | 0.00029290905683 |
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 |
|---|---|---|---|
| -6.90306568 | -8.19096133 | -6.81696714 | 12.69705494 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -0.17855988 | 0.98212649 | 3.59348964 | -1.66201989 | 4.24684453 | 1.84057977 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 3.681594 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 48.668 | 40.626 | 200.123 | 289.417 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 116.834 | 118.611 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 177.645 | 183.606 | |
| G (kJ.mol-1 // kcal.mol-1) | -33701.4 // -8054.8 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| W | 0.394920 | -2.319976 | 2.854551 |
| W | -0.016055 | 2.315416 | -2.546343 |
| W | 2.275196 | -2.575025 | 0.014508 |
| W | 2.382487 | 2.783758 | -0.015639 |
| W | -2.341689 | 2.819506 | 0.407632 |
| W | -2.554162 | 0.009559 | 2.337243 |
| W | 2.794604 | 0.364826 | -2.332231 |
| O | 3.538699 | -3.703296 | -0.191950 |
| O | 3.496091 | 4.065561 | 0.219502 |
| O | -3.517675 | 4.015061 | 0.048219 |
| O | 0.900353 | -0.901824 | 0.920013 |
| O | -0.907798 | -0.938827 | -0.934644 |
| O | 0.904004 | 0.913694 | -0.855372 |
| O | -0.904594 | 0.884656 | 0.917456 |
| O | -3.233894 | -1.119009 | 0.992930 |
| O | 2.697104 | -1.211228 | -1.298254 |
| O | 4.102804 | 0.232765 | 3.508306 |
| O | 3.089867 | 1.329402 | 1.147574 |
| O | 0.254538 | 3.519081 | 4.082679 |
| O | 1.334190 | 1.149841 | 3.098653 |
| O | -1.126894 | 0.951440 | -3.225039 |
| O | -1.179480 | -1.288903 | 2.780577 |
| O | -1.318507 | 2.739485 | -1.178462 |
| O | -0.245101 | 3.537350 | -3.714697 |
| O | 1.136566 | 3.082534 | 1.312256 |
| O | 0.942887 | -3.302020 | -1.090630 |
| O | 3.353611 | -1.482989 | 1.396677 |
| O | 3.992630 | -0.001678 | -3.502261 |
| O | 3.536174 | 1.697877 | -1.356811 |
| O | -3.334588 | 1.559305 | 1.375135 |
| O | 1.728519 | -1.351719 | 3.586910 |
| O | 1.534029 | 1.316363 | -3.321868 |
| O | -1.477033 | 1.400734 | 3.369811 |
| O | -3.702317 | -0.211204 | 3.581349 |
| O | -1.365383 | 3.565852 | 1.722516 |
| O | 1.343007 | -3.329766 | 1.589618 |
| O | 1.370788 | 3.341641 | -1.493041 |
| O | 0.036753 | -3.488026 | 4.057928 |
| Mo | 0.006671 | 2.396866 | 2.824544 |
| Mo | 2.831000 | -0.012504 | 2.401969 |
| P | -0.075492 | -0.080471 | -0.057208 |
| H | -1.600552 | 1.100956 | -4.071163 |
| H | -4.055406 | -1.629729 | 1.157637 |
| H | 1.112629 | -4.126635 | -1.594982 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 44 |
| 3,-1 | 61 |
| 3,+3 | 6 |
| 3,+1 | 24 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 0.394920 | -2.319976 | 2.854551 | 0.4361415E+07 |
| 2 | -0.016055 | 2.315416 | -2.546343 | 0.4361414E+07 |
| 3 | 2.275196 | -2.575025 | 0.014508 | 0.4361414E+07 |
| 4 | 2.382487 | 2.783758 | -0.015639 | 0.4361414E+07 |
| 5 | -2.341689 | 2.819506 | 0.407632 | 0.4361415E+07 |
| 6 | -2.554162 | 0.009559 | 2.337243 | 0.4361414E+07 |
| 7 | 2.794604 | 0.364826 | -2.332231 | 0.4361415E+07 |
| 8 | 3.538699 | -3.703296 | -0.191950 | 0.3195283E+03 |
| 9 | 3.496091 | 4.065561 | 0.219502 | 0.3194741E+03 |
| 10 | -3.517675 | 4.015061 | 0.048219 | 0.3194685E+03 |
| 11 | 0.900353 | -0.901824 | 0.920013 | 0.3187853E+03 |
| 12 | -0.907798 | -0.938827 | -0.934644 | 0.3190861E+03 |
| 13 | 0.904004 | 0.913694 | -0.855372 | 0.3187801E+03 |
| 14 | -0.904594 | 0.884656 | 0.917456 | 0.3187805E+03 |
| 15 | -3.233894 | -1.119009 | 0.992930 | 0.3187513E+03 |
| 16 | 2.697104 | -1.211228 | -1.298254 | 0.3187962E+03 |
| 17 | 4.102804 | 0.232765 | 3.508306 | 0.3196289E+03 |
| 18 | 3.089867 | 1.329402 | 1.147574 | 0.3189955E+03 |
| 19 | 0.254538 | 3.519081 | 4.082679 | 0.3196245E+03 |
| 20 | 1.334190 | 1.149841 | 3.098653 | 0.3190632E+03 |
| 21 | -1.126894 | 0.951440 | -3.225039 | 0.3187562E+03 |
| 22 | -1.179480 | -1.288903 | 2.780577 | 0.3187966E+03 |
| 23 | -1.318507 | 2.739485 | -1.178462 | 0.3187930E+03 |
| 24 | -0.245101 | 3.537350 | -3.714697 | 0.3195218E+03 |
| 25 | 1.136566 | 3.082534 | 1.312256 | 0.3189647E+03 |
| 26 | 0.942887 | -3.302020 | -1.090630 | 0.3187501E+03 |
| 27 | 3.353611 | -1.482989 | 1.396677 | 0.3191173E+03 |
| 28 | 3.992630 | -0.001678 | -3.502261 | 0.3194723E+03 |
| 29 | 3.536174 | 1.697877 | -1.356811 | 0.3190831E+03 |
| 30 | -3.334588 | 1.559305 | 1.375135 | 0.3189944E+03 |
| 31 | 1.728519 | -1.351719 | 3.586910 | 0.3191335E+03 |
| 32 | 1.534029 | 1.316363 | -3.321868 | 0.3189983E+03 |
| 33 | -1.477033 | 1.400734 | 3.369811 | 0.3190987E+03 |
| 34 | -3.702317 | -0.211204 | 3.581349 | 0.3195213E+03 |
| 35 | -1.365383 | 3.565852 | 1.722516 | 0.3191401E+03 |
| 36 | 1.343007 | -3.329766 | 1.589618 | 0.3189954E+03 |
| 37 | 1.370788 | 3.341641 | -1.493041 | 0.3190037E+03 |
| 38 | 0.036753 | -3.488026 | 4.057928 | 0.3194710E+03 |
| 39 | 0.006671 | 2.396866 | 2.824544 | 0.1240647E+06 |
| 40 | 2.831000 | -0.012504 | 2.401969 | 0.1240647E+06 |
| 41 | -0.075492 | -0.080471 | -0.057208 | 0.2439643E+04 |
| 42 | -1.600552 | 1.100956 | -4.071163 | 0.4490127E+00 |
| 43 | -4.055406 | -1.629729 | 1.157637 | 0.4482112E+00 |
| 44 | 1.112629 | -4.126635 | -1.594982 | 0.4472521E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 45 | -1.816160 | -0.675687 | 2.563667 | 0.1370866E+00 | 0.5837781E+00 | 0.1080225E+01 | 0.4302198E+01 | 0.3044709E-01 | 0.2019434E+00 | -0.2579423E+00 | -0.5599887E-01 |
| 46 | -2.979727 | 3.467556 | 0.212477 | 0.2588431E+00 | 0.9401887E+00 | 0.3620097E+01 | 0.7705351E+01 | 0.4031917E-02 | 0.4585516E+00 | -0.6820561E+00 | -0.2235045E+00 |
| 49 | -1.494283 | 1.071346 | -3.884364 | 0.3295722E+00 | -0.1792803E+01 | 0.6365943E+01 | -0.6044101E+01 | 0.4782513E-02 | 0.1526946E+00 | -0.7535898E+00 | -0.6008953E+00 |
| 52 | -1.596485 | 1.809780 | 0.645631 | 0.4110942E-01 | 0.1569348E+00 | 0.5894710E-01 | 0.2150120E+01 | 0.6160652E-01 | 0.4021533E-01 | -0.4119696E-01 | -0.9816270E-03 |
| 57 | 0.317347 | -0.407958 | 0.339016 | 0.1813156E+00 | 0.5296001E+00 | 0.1503744E+01 | 0.7557712E+01 | 0.1028143E-01 | 0.2550402E+00 | -0.3776804E+00 | -0.1226402E+00 |
| 59 | 0.322195 | 0.319683 | -0.374472 | 0.1809356E+00 | 0.5267220E+00 | 0.1493418E+01 | 0.7572487E+01 | 0.5644962E-02 | 0.2539785E+00 | -0.3762765E+00 | -0.1222980E+00 |
| 62 | 2.823511 | -1.983696 | 0.745735 | 0.1053513E+00 | 0.4177710E+00 | 0.5587146E+00 | 0.3876213E+01 | 0.1504242E-01 | 0.1371022E+00 | -0.1697617E+00 | -0.3265948E-01 |
| 64 | 1.582367 | -2.984209 | -0.580014 | 0.1686090E+00 | 0.6717033E+00 | 0.1598453E+01 | 0.5279228E+01 | 0.1294925E+00 | 0.2597037E+00 | -0.3514815E+00 | -0.9177784E-01 |
| 65 | 1.772794 | -2.950814 | 0.854385 | 0.1299700E+00 | 0.5036245E+00 | 0.8748892E+00 | 0.4562941E+01 | 0.1879834E-01 | 0.1796878E+00 | -0.2334695E+00 | -0.5378167E-01 |
| 66 | 2.490517 | -1.842566 | -0.678381 | 0.1380773E+00 | 0.5883639E+00 | 0.1097058E+01 | 0.4320206E+01 | 0.2967038E-01 | 0.2039712E+00 | -0.2608514E+00 | -0.5688023E-01 |
| 67 | 2.967382 | 2.193746 | -0.724093 | 0.1006227E+00 | 0.4056207E+00 | 0.5121488E+00 | 0.3698166E+01 | 0.2423526E-01 | 0.1301057E+00 | -0.1588061E+00 | -0.2870048E-01 |
| 68 | 2.745648 | 2.006200 | 0.597623 | 0.1221786E+00 | 0.5104119E+00 | 0.8227602E+00 | 0.4061481E+01 | 0.3734214E-01 | 0.1714448E+00 | -0.2152867E+00 | -0.4384186E-01 |
| 70 | 2.037532 | 0.594501 | 2.755010 | 0.1080691E+00 | 0.4465727E+00 | 0.6131756E+00 | 0.3783470E+01 | 0.3511380E-01 | 0.1448286E+00 | -0.1780139E+00 | -0.3318538E-01 |
| 72 | 1.839675 | -0.466847 | 1.633992 | 0.2967090E-01 | 0.1148958E+00 | 0.2781605E-01 | 0.1705533E+01 | 0.1911643E+00 | 0.2731425E-01 | -0.2590454E-01 | 0.1409707E-02 |
| 73 | -2.044597 | -0.991735 | 0.109745 | 0.7503967E-02 | 0.3119723E-01 | 0.1731507E-02 | 0.6353045E+00 | 0.3112490E+00 | 0.6025361E-02 | -0.4251414E-02 | 0.1773947E-02 |
| 74 | -2.937664 | -0.597179 | 1.637300 | 0.1668673E+00 | 0.6634631E+00 | 0.1559691E+01 | 0.5253091E+01 | 0.1308077E+00 | 0.2557952E+00 | -0.3457246E+00 | -0.8992940E-01 |
| 78 | -0.712664 | 2.983343 | 2.228472 | 0.8709802E-01 | 0.3475937E+00 | 0.3649852E+00 | 0.3392775E+01 | 0.2302695E-01 | 0.1070701E+00 | -0.1272417E+00 | -0.2017166E-01 |
| 79 | 0.094845 | -2.095500 | -0.976830 | 0.7740557E-02 | 0.3232161E-01 | 0.1875809E-02 | 0.6457640E+00 | 0.2717808E+00 | 0.6256608E-02 | -0.4432812E-02 | 0.1823796E-02 |
| 80 | -0.442223 | -1.764657 | 2.806056 | 0.1588992E+00 | 0.6816728E+00 | 0.1478625E+01 | 0.4712376E+01 | 0.1803134E-01 | 0.2474579E+00 | -0.3244976E+00 | -0.7703970E-01 |
| 81 | 0.630511 | -1.584292 | 1.844671 | 0.4227014E-01 | 0.1621463E+00 | 0.6331092E-01 | 0.2179862E+01 | 0.5562759E-01 | 0.4175174E-01 | -0.4296690E-01 | -0.1215164E-02 |
| 83 | -0.459130 | 1.613546 | 1.845930 | 0.2917752E-01 | 0.1126450E+00 | 0.2668862E-01 | 0.1691669E+01 | 0.1925211E+00 | 0.2671408E-01 | -0.2526692E-01 | 0.1447166E-02 |
| 86 | 1.113830 | -1.794133 | 3.238108 | 0.2039093E+00 | 0.7593020E+00 | 0.2249903E+01 | 0.6411020E+01 | 0.5472255E-01 | 0.3293795E+00 | -0.4689335E+00 | -0.1395540E+00 |
| 89 | 1.613952 | 1.812933 | -0.434902 | 0.3594854E-01 | 0.1329681E+00 | 0.4072596E-01 | 0.2029244E+01 | 0.1059329E+00 | 0.3340406E-01 | -0.3356608E-01 | -0.1620213E-03 |
| 92 | 1.807650 | 0.623473 | -1.566639 | 0.4157948E-01 | 0.1585711E+00 | 0.6029292E-01 | 0.2168640E+01 | 0.5498253E-01 | 0.4075700E-01 | -0.4187123E-01 | -0.1114229E-02 |
| 94 | 2.109758 | 0.874497 | -2.847104 | 0.1737778E+00 | 0.6760376E+00 | 0.1645400E+01 | 0.5516107E+01 | 0.5104668E-01 | 0.2680519E+00 | -0.3670944E+00 | -0.9904252E-01 |
| 95 | 2.734362 | -0.472684 | -1.775296 | 0.1572469E+00 | 0.6754531E+00 | 0.1447443E+01 | 0.4673635E+01 | 0.1512728E-01 | 0.2441097E+00 | -0.3193562E+00 | -0.7524645E-01 |
| 97 | 3.085733 | -0.795204 | 1.862159 | 0.1672865E+00 | 0.6393454E+00 | 0.1471649E+01 | 0.5474096E+01 | 0.5348143E-01 | 0.2523842E+00 | -0.3449319E+00 | -0.9254780E-01 |
| 98 | 3.443967 | 0.165807 | -2.967083 | 0.2594679E+00 | 0.9423319E+00 | 0.3636222E+01 | 0.7718779E+01 | 0.5504395E-02 | 0.4601241E+00 | -0.6846652E+00 | -0.2245411E+00 |
| 99 | 2.986876 | 3.479271 | 0.111606 | 0.2599706E+00 | 0.9284552E+00 | 0.3607699E+01 | 0.7859460E+01 | 0.4459413E-02 | 0.4587907E+00 | -0.6854676E+00 | -0.2266769E+00 |
| 100 | -1.790757 | 2.768236 | -0.435371 | 0.1564418E+00 | 0.6728079E+00 | 0.1433188E+01 | 0.4652039E+01 | 0.1737584E-01 | 0.2425483E+00 | -0.3168947E+00 | -0.7434635E-01 |
| 101 | -1.811438 | 3.211081 | 1.116812 | 0.2058493E+00 | 0.7663216E+00 | 0.2295220E+01 | 0.6453337E+01 | 0.5505906E-01 | 0.3337757E+00 | -0.4759711E+00 | -0.1421953E+00 |
| 102 | -0.986722 | 0.075154 | -2.059715 | 0.8165900E-02 | 0.3434661E-01 | 0.2146902E-02 | 0.6643589E+00 | 0.2198092E+00 | 0.6675204E-02 | -0.4763757E-02 | 0.1911448E-02 |
| 103 | -1.692884 | 0.435631 | 1.588826 | 0.5487572E-01 | 0.2086509E+00 | 0.1180891E+00 | 0.2617138E+01 | 0.3192048E-01 | 0.5752800E-01 | -0.6289327E-01 | -0.5365266E-02 |
| 105 | -0.703706 | 2.531850 | -1.811732 | 0.1394018E+00 | 0.5922906E+00 | 0.1116822E+01 | 0.4360391E+01 | 0.3028551E-01 | 0.2063242E+00 | -0.2645757E+00 | -0.5825155E-01 |
| 106 | 0.900639 | -2.845329 | 2.167153 | 0.1685319E+00 | 0.6568750E+00 | 0.1544954E+01 | 0.5394284E+01 | 0.4614921E-01 | 0.2571196E+00 | -0.3500205E+00 | -0.9290086E-01 |
| 108 | 2.233771 | -0.714065 | 2.997680 | 0.8974530E-01 | 0.3574070E+00 | 0.3892776E+00 | 0.3468457E+01 | 0.2111893E-01 | 0.1112199E+00 | -0.1330881E+00 | -0.2186820E-01 |
| 110 | -3.176373 | -0.108258 | 3.013077 | 0.2640494E+00 | 0.9822767E+00 | 0.3878996E+01 | 0.7624090E+01 | 0.1224097E-02 | 0.4757530E+00 | -0.7059368E+00 | -0.2301838E+00 |
| 112 | -2.857969 | 2.134768 | 0.924245 | 0.1695416E+00 | 0.6604945E+00 | 0.1563624E+01 | 0.5418403E+01 | 0.4640063E-01 | 0.2592001E+00 | -0.3532766E+00 | -0.9407650E-01 |
| 113 | -0.782517 | 1.862227 | 3.091140 | 0.1622567E+00 | 0.6204830E+00 | 0.1378278E+01 | 0.5360696E+01 | 0.4911562E-01 | 0.2420064E+00 | -0.3288920E+00 | -0.8688561E-01 |
| 114 | -0.611378 | 1.603739 | -2.929789 | 0.1658250E+00 | 0.6580828E+00 | 0.1535042E+01 | 0.5241021E+01 | 0.1314187E+00 | 0.2533899E+00 | -0.3422590E+00 | -0.8886917E-01 |
| 115 | 0.200386 | -2.953708 | 3.506764 | 0.2589943E+00 | 0.9420251E+00 | 0.3627715E+01 | 0.7697818E+01 | 0.4582005E-02 | 0.4591516E+00 | -0.6827969E+00 | -0.2236453E+00 |
| 116 | 1.550395 | -1.701897 | 0.456764 | 0.5499449E-01 | 0.2065345E+00 | 0.1167174E+00 | 0.2653501E+01 | 0.3314805E-01 | 0.5725739E-01 | -0.6288116E-01 | -0.5623768E-02 |
| 117 | 1.835146 | 3.062126 | -0.807099 | 0.1695437E+00 | 0.6581191E+00 | 0.1553337E+01 | 0.5438071E+01 | 0.3938096E-01 | 0.2588073E+00 | -0.3530848E+00 | -0.9427752E-01 |
| 118 | 1.714957 | 2.925516 | 0.700235 | 0.1769469E+00 | 0.7448096E+00 | 0.1833475E+01 | 0.5159881E+01 | 0.2903085E-01 | 0.2842653E+00 | -0.3823282E+00 | -0.9806290E-01 |
| 119 | -1.969902 | 0.746653 | 2.862500 | 0.1121065E+00 | 0.4469535E+00 | 0.6447871E+00 | 0.4018546E+01 | 0.1905285E-01 | 0.1493299E+00 | -0.1869214E+00 | -0.3759152E-01 |
| 120 | -0.416707 | -0.432278 | -0.417014 | 0.2368625E+00 | 0.1150038E+01 | 0.4080043E+01 | 0.5433271E+01 | 0.1052773E-02 | 0.4520260E+00 | -0.6165425E+00 | -0.1645164E+00 |
| 121 | -0.406601 | 0.310516 | 0.335625 | 0.1828563E+00 | 0.5434787E+00 | 0.1558977E+01 | 0.7469310E+01 | 0.1009532E-01 | 0.2597219E+00 | -0.3835742E+00 | -0.1238522E+00 |
| 122 | 0.719991 | 2.838027 | -1.974012 | 0.1171931E+00 | 0.4717645E+00 | 0.7163857E+00 | 0.4099439E+01 | 0.2069712E-01 | 0.1592095E+00 | -0.2004778E+00 | -0.4126836E-01 |
| 123 | 3.182271 | 1.082745 | -1.802244 | 0.1997642E+00 | 0.7487520E+00 | 0.2165431E+01 | 0.6282581E+01 | 0.5262198E-01 | 0.3207960E+00 | -0.4544039E+00 | -0.1336080E+00 |
| 124 | 2.947926 | 0.703047 | 1.737312 | 0.1613702E+00 | 0.6825502E+00 | 0.1490213E+01 | 0.4828930E+01 | 0.3082639E-01 | 0.2510912E+00 | -0.3315448E+00 | -0.8045362E-01 |
| 125 | 0.434074 | 1.577238 | -1.665950 | 0.5079401E-01 | 0.1902723E+00 | 0.9649691E-01 | 0.2523046E+01 | 0.3051382E-01 | 0.5171478E-01 | -0.5586150E-01 | -0.4146717E-02 |
| 126 | 0.715823 | 1.735588 | 2.949439 | 0.1673763E+00 | 0.7015790E+00 | 0.1596367E+01 | 0.4992979E+01 | 0.3517096E-01 | 0.2628869E+00 | -0.3503790E+00 | -0.8749214E-01 |
| 127 | 0.809332 | 1.778435 | -2.932176 | 0.1233001E+00 | 0.4766174E+00 | 0.7764650E+00 | 0.4416203E+01 | 0.1322203E-01 | 0.1671379E+00 | -0.2151214E+00 | -0.4798352E-01 |
| 128 | 3.512667 | 0.118425 | 2.995657 | 0.2491134E+00 | 0.8658791E+00 | 0.3235165E+01 | 0.7849062E+01 | 0.5763407E-02 | 0.4274940E+00 | -0.6385182E+00 | -0.2110242E+00 |
| 129 | -2.943595 | 0.835865 | 1.819157 | 0.1285570E+00 | 0.4981044E+00 | 0.8538547E+00 | 0.4530220E+01 | 0.1672417E-01 | 0.1770392E+00 | -0.2295522E+00 | -0.5251306E-01 |
| 130 | 0.596426 | 2.744832 | 2.022965 | 0.1106754E+00 | 0.4610812E+00 | 0.6514678E+00 | 0.3812892E+01 | 0.3476711E-01 | 0.1500991E+00 | -0.1849278E+00 | -0.3482877E-01 |
| 131 | -0.138616 | 2.979347 | -3.179870 | 0.2649836E+00 | 0.9780221E+00 | 0.3885672E+01 | 0.7702459E+01 | 0.6855869E-03 | 0.4768860E+00 | -0.7092665E+00 | -0.2323805E+00 |
| 132 | -3.874297 | -1.515552 | 1.124659 | 0.3292941E+00 | -0.1797773E+01 | 0.6375770E+01 | -0.6018914E+01 | 0.4593772E-02 | 0.1512312E+00 | -0.7519058E+00 | -0.6006745E+00 |
| 133 | 0.139040 | 2.998982 | 3.498960 | 0.2487153E+00 | 0.8640465E+00 | 0.3223222E+01 | 0.7844773E+01 | 0.4109579E-02 | 0.4264348E+00 | -0.6368579E+00 | -0.2104231E+00 |
| 134 | 2.962045 | -3.186319 | -0.095309 | 0.2646897E+00 | 0.9818993E+00 | 0.3892510E+01 | 0.7657870E+01 | 0.1437271E-02 | 0.4769523E+00 | -0.7084297E+00 | -0.2314775E+00 |
| 135 | 1.078548 | -3.945123 | -1.482464 | 0.3289324E+00 | -0.1803369E+01 | 0.6386261E+01 | -0.5989259E+01 | 0.4630480E-02 | 0.1494736E+00 | -0.7497894E+00 | -0.6003158E+00 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 47 | -0.000700 | 2.499312 | 0.042250 | 0.3928552E-02 | 0.1607324E-01 | 0.1569920E-03 | 0.4193376E+00 | -0.5027629E+00 | 0.2959712E-02 | -0.1901113E-02 | 0.1058599E-02 |
| 51 | 1.944680 | -1.817780 | 1.970850 | 0.1208930E-01 | 0.5068321E-01 | 0.1361239E-02 | 0.8658000E+00 | -0.9558996E+00 | 0.1027560E-01 | -0.7880394E-02 | 0.2395204E-02 |
| 58 | 0.030703 | 0.043375 | 2.511995 | 0.3835245E-02 | 0.1577600E-01 | 0.1460064E-03 | 0.4104606E+00 | -0.4704675E+00 | 0.2899142E-02 | -0.1854285E-02 | 0.1044857E-02 |
| 61 | 1.108464 | 1.095041 | 1.147687 | 0.3954803E-02 | 0.1598785E-01 | 0.9148327E-04 | 0.4262827E+00 | -0.9748275E-01 | 0.2948615E-02 | -0.1900266E-02 | 0.1048348E-02 |
| 90 | 2.560557 | 0.001372 | 0.044747 | 0.3742577E-02 | 0.1549160E-01 | 0.1563728E-03 | 0.4012991E+00 | -0.7226466E+00 | 0.2840965E-02 | -0.1809030E-02 | 0.1031935E-02 |
| 111 | -1.779916 | 1.928343 | 1.926174 | 0.1213981E-01 | 0.5078371E-01 | 0.1250953E-02 | 0.8701116E+00 | -0.8044100E+00 | 0.1030510E-01 | -0.7914267E-02 | 0.2390830E-02 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 48 | -1.870513 | 2.000529 | 2.006052 | 0.1217433E-01 | 0.5136320E-01 | 0.1595115E-02 | 0.8643766E+00 | -0.1140005E+01 | 0.1041041E-01 | -0.7980029E-02 | 0.2430386E-02 |
| 50 | -2.075768 | 1.314134 | 1.083111 | 0.2908290E-01 | 0.1177415E+00 | 0.1961209E-01 | 0.1609706E+01 | -0.5851544E+01 | 0.2752063E-01 | -0.2560589E-01 | 0.1914741E-02 |
| 53 | -0.580988 | 1.551340 | -0.532549 | 0.1023354E-01 | 0.4436294E-01 | 0.1537741E-02 | 0.7492654E+00 | -0.1417848E+01 | 0.8778808E-02 | -0.6466880E-02 | 0.2311928E-02 |
| 54 | 0.553679 | 0.535182 | 1.761924 | 0.6887115E-02 | 0.2772348E-01 | 0.5814365E-03 | 0.6196708E+00 | -0.1389568E+01 | 0.5336389E-02 | -0.3741909E-02 | 0.1594480E-02 |
| 55 | -0.543680 | -0.572949 | 1.579601 | 0.1039891E-01 | 0.4537240E-01 | 0.1602363E-02 | 0.7524328E+00 | -0.1415110E+01 | 0.8984554E-02 | -0.6626007E-02 | 0.2358547E-02 |
| 56 | -0.000010 | 0.035556 | 2.803566 | 0.3900784E-02 | 0.1605443E-01 | 0.2304790E-03 | 0.4148950E+00 | -0.1511033E+01 | 0.2953275E-02 | -0.1892944E-02 | 0.1060331E-02 |
| 60 | -0.589111 | 0.469537 | -1.836466 | 0.6826851E-02 | 0.2892374E-01 | 0.7359752E-03 | 0.5853192E+00 | -0.1566844E+01 | 0.5526024E-02 | -0.3821113E-02 | 0.1704911E-02 |
| 63 | 1.965026 | -1.840640 | 1.989216 | 0.1208987E-01 | 0.5078448E-01 | 0.1446832E-02 | 0.8641410E+00 | -0.1040465E+01 | 0.1029262E-01 | -0.7889120E-02 | 0.2403501E-02 |
| 69 | 2.159134 | 1.429998 | -0.984601 | 0.2136344E-01 | 0.7488028E-01 | 0.6536390E-02 | 0.1513670E+01 | -0.2272617E+01 | 0.1720271E-01 | -0.1568536E-01 | 0.1517357E-02 |
| 71 | 1.513866 | -0.944505 | 2.169022 | 0.1920586E-01 | 0.6710155E-01 | 0.4749936E-02 | 0.1414502E+01 | -0.1928416E+01 | 0.1513840E-01 | -0.1350140E-01 | 0.1636993E-02 |
| 75 | -1.853000 | -0.637881 | 0.447878 | 0.6654262E-02 | 0.2842092E-01 | 0.7513056E-03 | 0.5707881E+00 | -0.1669811E+01 | 0.5412749E-02 | -0.3720270E-02 | 0.1692480E-02 |
| 76 | -0.002132 | 2.761661 | 0.006757 | 0.3977511E-02 | 0.1627392E-01 | 0.2369000E-03 | 0.4228049E+00 | -0.1495143E+01 | 0.2999016E-02 | -0.1929551E-02 | 0.1069464E-02 |
| 77 | -0.946585 | 2.144331 | 1.519990 | 0.1883233E-01 | 0.6565931E-01 | 0.4522763E-02 | 0.1399018E+01 | -0.1915422E+01 | 0.1477066E-01 | -0.1312649E-01 | 0.1644169E-02 |
| 82 | 0.501287 | 1.737389 | 0.589190 | 0.7312210E-02 | 0.2973802E-01 | 0.6631443E-03 | 0.6383352E+00 | -0.1381012E+01 | 0.5747288E-02 | -0.4060071E-02 | 0.1687217E-02 |
| 84 | 0.458400 | -1.883113 | -0.608800 | 0.6709413E-02 | 0.2808803E-01 | 0.7094083E-03 | 0.5855527E+00 | -0.1603591E+01 | 0.5366632E-02 | -0.3711255E-02 | 0.1655377E-02 |
| 85 | 1.063639 | -2.074596 | 1.338138 | 0.2949487E-01 | 0.1197706E+00 | 0.2036280E-01 | 0.1619970E+01 | -0.6044843E+01 | 0.2804613E-01 | -0.2614962E-01 | 0.1896518E-02 |
| 87 | 1.820901 | 1.818819 | 1.829416 | 0.1175416E-01 | 0.5867446E-01 | 0.2313675E-02 | 0.7136465E+00 | -0.1255515E+01 | 0.1152378E-01 | -0.8378940E-02 | 0.3144837E-02 |
| 88 | 1.269600 | 2.114170 | -0.984949 | 0.2814162E-01 | 0.1117467E+00 | 0.1756904E-01 | 0.1605562E+01 | -0.5264422E+01 | 0.2610012E-01 | -0.2426357E-01 | 0.1836549E-02 |
| 91 | 1.746521 | 0.536537 | 0.571787 | 0.7083865E-02 | 0.2877308E-01 | 0.6182454E-03 | 0.6257641E+00 | -0.1376895E+01 | 0.5545727E-02 | -0.3898186E-02 | 0.1647541E-02 |
| 93 | 1.526415 | -0.559768 | -0.562774 | 0.1063646E-01 | 0.4620359E-01 | 0.1685128E-02 | 0.7672427E+00 | -0.1427661E+01 | 0.9177656E-02 | -0.6804413E-02 | 0.2373242E-02 |
| 96 | 2.716886 | -0.011869 | 0.033973 | 0.3752390E-02 | 0.1552397E-01 | 0.1961005E-03 | 0.4022139E+00 | -0.1263453E+01 | 0.2847493E-02 | -0.1813994E-02 | 0.1033499E-02 |
| 104 | -0.865484 | 1.383452 | 2.112718 | 0.2531312E-01 | 0.9834732E-01 | 0.1181137E-01 | 0.1529068E+01 | -0.2580836E+01 | 0.2265704E-01 | -0.2072726E-01 | 0.1929786E-02 |
| 107 | 1.214033 | 1.122336 | -2.063300 | 0.2854715E-01 | 0.1158807E+00 | 0.1936038E-01 | 0.1585648E+01 | -0.7370782E+01 | 0.2696952E-01 | -0.2496889E-01 | 0.2000639E-02 |
| 109 | 2.101547 | -0.879425 | 1.392478 | 0.2567634E-01 | 0.1002128E+00 | 0.1245267E-01 | 0.1536662E+01 | -0.2704420E+01 | 0.2311852E-01 | -0.2118384E-01 | 0.1934685E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 81 | 1 | 13 | 2.451338 | 2.452613 | 30 |
| 2 | 80 | 1 | 24 | 1.883433 | 1.883630 | 29 |
| 3 | 86 | 1 | 33 | 1.803429 | 1.803779 | 24 |
| 4 | 106 | 1 | 39 | 1.875793 | 1.876293 | 23 |
| 5 | 115 | 1 | 41 | 1.714858 | 1.714874 | 23 |
| 6 | 134 | 2 | 5 | 1.706476 | 1.706505 | 20 |
| 7 | 125 | 3 | 15 | 2.381327 | 2.382681 | 27 |
| 8 | 114 | 3 | 23 | 1.885477 | 1.886648 | 23 |
| 9 | 105 | 3 | 25 | 1.935798 | 1.936018 | 23 |
| 10 | 131 | 3 | 26 | 1.706058 | 1.706079 | 21 |
| 11 | 127 | 3 | 34 | 2.000577 | 2.001573 | 24 |
| 12 | 122 | 3 | 40 | 2.021365 | 2.022144 | 25 |
| 13 | 83 | 4 | 16 | 2.598878 | 2.599828 | 29 |
| 14 | 133 | 4 | 21 | 1.704027 | 1.704035 | 20 |
| 15 | 126 | 4 | 22 | 1.841879 | 1.842481 | 22 |
| 16 | 130 | 4 | 27 | 2.008436 | 2.008830 | 23 |
| 17 | 113 | 4 | 35 | 1.868415 | 1.869159 | 23 |
| 18 | 78 | 4 | 38 | 2.112706 | 2.113989 | 25 |
| 19 | 116 | 5 | 13 | 2.347282 | 2.348656 | 27 |
| 20 | 66 | 5 | 18 | 1.939406 | 1.939635 | 23 |
| 21 | 64 | 5 | 28 | 1.877472 | 1.878759 | 23 |
| 22 | 62 | 5 | 29 | 2.065408 | 2.066195 | 25 |
| 23 | 65 | 5 | 39 | 1.979793 | 1.980735 | 23 |
| 24 | 99 | 6 | 8 | 1.714183 | 1.714190 | 21 |
| 25 | 89 | 6 | 15 | 2.527490 | 2.528359 | 29 |
| 26 | 68 | 6 | 20 | 1.992135 | 1.992455 | 25 |
| 27 | 118 | 6 | 27 | 1.845235 | 1.845715 | 23 |
| 28 | 67 | 6 | 31 | 2.075783 | 2.076807 | 25 |
| 29 | 117 | 6 | 40 | 1.875496 | 1.876079 | 25 |
| 30 | 46 | 7 | 9 | 1.715073 | 1.715087 | 21 |
| 31 | 52 | 7 | 16 | 2.463495 | 2.464763 | 29 |
| 32 | 100 | 7 | 25 | 1.889179 | 1.889353 | 23 |
| 33 | 112 | 7 | 32 | 1.873504 | 1.874007 | 24 |
| 34 | 101 | 7 | 38 | 1.799757 | 1.800090 | 28 |
| 35 | 103 | 10 | 16 | 2.345776 | 2.347203 | 29 |
| 36 | 74 | 10 | 17 | 1.882254 | 1.883480 | 24 |
| 37 | 45 | 10 | 24 | 1.942241 | 1.942469 | 23 |
| 38 | 129 | 10 | 32 | 1.984043 | 1.984978 | 23 |
| 39 | 119 | 10 | 35 | 2.040041 | 2.040820 | 24 |
| 40 | 110 | 10 | 37 | 1.707277 | 1.707304 | 21 |
| 41 | 72 | 11 | 13 | 2.591232 | 2.592164 | 32 |
| 42 | 128 | 11 | 19 | 1.703415 | 1.703423 | 20 |
| 43 | 124 | 11 | 20 | 1.855055 | 1.855632 | 23 |
| 44 | 70 | 11 | 22 | 2.019122 | 2.019549 | 28 |
| 45 | 97 | 11 | 29 | 1.856356 | 1.857107 | 23 |
| 46 | 108 | 11 | 33 | 2.100726 | 2.101988 | 25 |
| 47 | 92 | 12 | 15 | 2.461044 | 2.462282 | 29 |
| 48 | 95 | 12 | 18 | 1.887474 | 1.887653 | 23 |
| 49 | 98 | 12 | 30 | 1.714224 | 1.714239 | 21 |
| 50 | 123 | 12 | 31 | 1.810634 | 1.811008 | 23 |
| 51 | 94 | 12 | 34 | 1.863827 | 1.864335 | 24 |
| 52 | 57 | 13 | 36 | 1.606815 | 1.606851 | 23 |
| 53 | 73 | 14 | 17 | 3.026339 | 3.035306 | 33 |
| 54 | 102 | 14 | 23 | 2.977754 | 2.984633 | 33 |
| 55 | 79 | 14 | 28 | 3.005668 | 3.013916 | 33 |
| 56 | 120 | 14 | 36 | 1.483038 | 1.483037 | 20 |
| 57 | 59 | 15 | 36 | 1.607744 | 1.607802 | 22 |
| 58 | 121 | 16 | 36 | 1.602763 | 1.602794 | 22 |
| 59 | 132 | 17 | 43 | 0.981247 | 0.981505 | 20 |
| 60 | 49 | 23 | 42 | 0.981138 | 0.981399 | 21 |
| 61 | 135 | 28 | 44 | 0.981415 | 0.981675 | 19 |
Timing
| Factor | |
|---|---|
| Cpu | 33958.03 |
| System | 386.51 |
| Elapsed | 35871.57 |
Report data
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