GENERAL INFO
| Title: | /VW V01W09O34-0H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/116013 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | O34W9V |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | C(3V) |
| Temperature | 298.150000 K |
| Pressure | 1.000000 atm |
MOLECULAR INFO
| Charge: | -9 |
| 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 | 0.62 |
| System | 0.04 |
| Elapsed | 0.71 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.42 |
| System | 0.02 |
| Elapsed | 0.47 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.19 |
| System | 0.03 |
| Elapsed | 1.27 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -309.2526 | eV |
| Kinetic Energy | 358.6284 | eV |
| Coulomb (Steric+OrbInt) Energy | 9.3775 | eV |
| XC Energy | -362.9021 | eV |
| Solvation | -100.8981 | eV |
| Total Bonding Energy | -405.0469 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000056849 |
| Orthogonalized Fragments: | 0.00039276852429 |
| SCF: | 0.00028704654083 |
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 |
|---|---|---|---|
| 0.00000000 | -0.00000000 | -27.43794094 | 27.43794094 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -48.18905149 | -0.00000000 | 0.00000000 | -48.18905149 | -0.00000000 | 96.37810298 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 2.999836 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 48.999 | 38.823 | 204.987 | 292.809 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 101.306 | 103.083 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 184.689 | 190.650 | |
| G (kJ.mol-1 // kcal.mol-1) | -39012.6 // -9324.2 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| W | 0.111881 | -3.605083 | -0.044793 |
| W | 0.111881 | 3.605083 | -0.044793 |
| W | -2.198569 | 0.000000 | 2.913838 |
| W | 3.066153 | -1.899433 | -0.044793 |
| W | 1.099284 | 1.904016 | 2.913838 |
| W | -3.178033 | 1.705650 | -0.044793 |
| W | -3.178033 | -1.705650 | -0.044793 |
| W | 1.099284 | -1.904016 | 2.913838 |
| W | 3.066153 | 1.899433 | -0.044793 |
| O | 4.726801 | -2.506282 | 0.124299 |
| O | 1.435551 | 2.486447 | 4.549068 |
| O | -4.533904 | 2.840388 | 0.124299 |
| O | 0.830478 | -1.438429 | 0.319789 |
| O | 0.000000 | 0.000000 | -1.930092 |
| O | 0.830478 | 1.438429 | 0.319789 |
| O | -1.660955 | 0.000000 | 0.319789 |
| O | -2.909944 | -1.702655 | -1.795570 |
| O | 3.311532 | 0.000000 | 0.335974 |
| O | -2.909944 | 1.702655 | -1.795570 |
| O | 1.493564 | 0.000000 | 3.084552 |
| O | 2.929514 | 1.668758 | -1.795570 |
| O | -0.746782 | -1.293465 | 3.084552 |
| O | -0.019570 | 3.371413 | -1.795570 |
| O | -1.655766 | -2.867871 | 0.335974 |
| O | -1.655766 | 2.867871 | 0.335974 |
| O | -0.019570 | -3.371413 | -1.795570 |
| O | -0.746782 | 1.293465 | 3.084552 |
| O | 2.929514 | -1.668758 | -1.795570 |
| O | 2.760415 | -2.089608 | 2.064916 |
| O | 4.726801 | 2.506282 | 0.124299 |
| O | 2.760415 | 2.089608 | 2.064916 |
| O | -4.172701 | 0.000000 | -0.059370 |
| O | 0.429446 | -3.435394 | 2.064916 |
| O | 2.086351 | 3.613665 | -0.059370 |
| O | -3.189861 | -1.345785 | 2.064916 |
| O | -4.533904 | -2.840388 | 0.124299 |
| O | -3.189861 | 1.345785 | 2.064916 |
| O | 2.086351 | -3.613665 | -0.059370 |
| O | 0.429446 | 3.435394 | 2.064916 |
| O | -0.192896 | -5.346670 | 0.124299 |
| O | 1.435551 | -2.486447 | 4.549068 |
| O | -0.192896 | 5.346670 | 0.124299 |
| O | -2.871102 | 0.000000 | 4.549068 |
| V | 0.000000 | 0.000000 | -0.306211 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 44 |
| 3,-1 | 61 |
| 3,+1 | 25 |
| 3,+3 | 7 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 0.111881 | -3.605083 | -0.044793 | 0.4361415E+07 |
| 2 | 0.111881 | 3.605083 | -0.044793 | 0.4361415E+07 |
| 3 | -2.198569 | 0.000000 | 2.913838 | 0.4361415E+07 |
| 4 | 3.066153 | -1.899433 | -0.044793 | 0.4361415E+07 |
| 5 | 1.099284 | 1.904016 | 2.913838 | 0.4361415E+07 |
| 6 | -3.178033 | 1.705650 | -0.044793 | 0.4361415E+07 |
| 7 | -3.178033 | -1.705650 | -0.044793 | 0.4361415E+07 |
| 8 | 1.099284 | -1.904016 | 2.913838 | 0.4361415E+07 |
| 9 | 3.066153 | 1.899433 | -0.044793 | 0.4361415E+07 |
| 10 | 4.726801 | -2.506282 | 0.124299 | 0.3191600E+03 |
| 11 | 1.435551 | 2.486447 | 4.549068 | 0.3191684E+03 |
| 12 | -4.533904 | 2.840388 | 0.124299 | 0.3191600E+03 |
| 13 | 0.830478 | -1.438429 | 0.319789 | 0.3189837E+03 |
| 14 | 0.000000 | 0.000000 | -1.930092 | 0.3194261E+03 |
| 15 | 0.830478 | 1.438429 | 0.319789 | 0.3189837E+03 |
| 16 | -1.660955 | 0.000000 | 0.319789 | 0.3189837E+03 |
| 17 | -2.909944 | -1.702655 | -1.795570 | 0.3192123E+03 |
| 18 | 3.311532 | 0.000000 | 0.335974 | 0.3188052E+03 |
| 19 | -2.909944 | 1.702655 | -1.795570 | 0.3192123E+03 |
| 20 | 1.493564 | 0.000000 | 3.084552 | 0.3188531E+03 |
| 21 | 2.929514 | 1.668758 | -1.795570 | 0.3192123E+03 |
| 22 | -0.746782 | -1.293465 | 3.084552 | 0.3188531E+03 |
| 23 | -0.019570 | 3.371413 | -1.795570 | 0.3192123E+03 |
| 24 | -1.655766 | -2.867871 | 0.335974 | 0.3188052E+03 |
| 25 | -1.655766 | 2.867871 | 0.335974 | 0.3188052E+03 |
| 26 | -0.019570 | -3.371413 | -1.795570 | 0.3192123E+03 |
| 27 | -0.746782 | 1.293465 | 3.084552 | 0.3188531E+03 |
| 28 | 2.929514 | -1.668758 | -1.795570 | 0.3192123E+03 |
| 29 | 2.760415 | -2.089608 | 2.064916 | 0.3189643E+03 |
| 30 | 4.726801 | 2.506282 | 0.124299 | 0.3191600E+03 |
| 31 | 2.760415 | 2.089608 | 2.064916 | 0.3189643E+03 |
| 32 | -4.172701 | 0.000000 | -0.059370 | 0.3188911E+03 |
| 33 | 0.429446 | -3.435394 | 2.064916 | 0.3189643E+03 |
| 34 | 2.086351 | 3.613665 | -0.059370 | 0.3188911E+03 |
| 35 | -3.189861 | -1.345785 | 2.064916 | 0.3189643E+03 |
| 36 | -4.533904 | -2.840388 | 0.124299 | 0.3191600E+03 |
| 37 | -3.189861 | 1.345785 | 2.064916 | 0.3189643E+03 |
| 38 | 2.086351 | -3.613665 | -0.059370 | 0.3188911E+03 |
| 39 | 0.429446 | 3.435394 | 2.064916 | 0.3189643E+03 |
| 40 | -0.192896 | -5.346670 | 0.124299 | 0.3191600E+03 |
| 41 | 1.435551 | -2.486447 | 4.549068 | 0.3191684E+03 |
| 42 | -0.192896 | 5.346670 | 0.124299 | 0.3191600E+03 |
| 43 | -2.871102 | 0.000000 | 4.549068 | 0.3191684E+03 |
| 44 | 0.000000 | 0.000000 | -0.306211 | 0.1070721E+05 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 45 | -2.381509 | 0.826516 | 0.136986 | 0.5812406E-01 | 0.2239080E+00 | 0.1374868E+00 | 0.2684130E+01 | 0.4297042E-02 | 0.6235959E-01 | -0.6874218E-01 | -0.6382589E-02 |
| 46 | -3.909407 | 2.316038 | 0.047961 | 0.2201357E+00 | 0.8261447E+00 | 0.2632996E+01 | 0.6694340E+01 | 0.1972719E-01 | 0.3681280E+00 | -0.5297198E+00 | -0.1615918E+00 |
| 50 | -1.938676 | -0.000000 | 1.578836 | 0.2723670E-01 | 0.9805379E-01 | 0.1915569E-01 | 0.1732765E+01 | 0.6052168E-01 | 0.2342164E-01 | -0.2232983E-01 | 0.1091810E-02 |
| 51 | -2.718556 | -0.716770 | 2.446171 | 0.1709693E+00 | 0.6619984E+00 | 0.1569199E+01 | 0.5482179E+01 | 0.3559128E-01 | 0.2615495E+00 | -0.3575994E+00 | -0.9604988E-01 |
| 54 | -2.562159 | -0.000000 | 3.795723 | 0.2250531E+00 | 0.8094941E+00 | 0.2667513E+01 | 0.7088282E+01 | 0.1649169E-03 | 0.3739958E+00 | -0.5456181E+00 | -0.1716223E+00 |
| 56 | -2.718556 | 0.716770 | 2.446171 | 0.1709693E+00 | 0.6619984E+00 | 0.1569199E+01 | 0.5482179E+01 | 0.3559128E-01 | 0.2615495E+00 | -0.3575994E+00 | -0.9604988E-01 |
| 58 | -1.417202 | 0.677249 | 2.994775 | 0.1362899E+00 | 0.5702695E+00 | 0.1029856E+01 | 0.4361533E+01 | 0.1350955E-01 | 0.1986803E+00 | -0.2547932E+00 | -0.5611292E-01 |
| 65 | -0.051044 | -4.543665 | 0.047961 | 0.2201357E+00 | 0.8261447E+00 | 0.2632996E+01 | 0.6694340E+01 | 0.1972719E-01 | 0.3681280E+00 | -0.5297198E+00 | -0.1615918E+00 |
| 71 | 3.960451 | 2.227627 | 0.047961 | 0.2201357E+00 | 0.8261446E+00 | 0.2632996E+01 | 0.6694341E+01 | 0.1972719E-01 | 0.3681280E+00 | -0.5297198E+00 | -0.1615918E+00 |
| 72 | -2.381509 | -0.826516 | 0.136986 | 0.5812406E-01 | 0.2239080E+00 | 0.1374868E+00 | 0.2684130E+01 | 0.4297042E-02 | 0.6235959E-01 | -0.6874218E-01 | -0.6382589E-02 |
| 73 | -3.689065 | -0.793553 | -0.048430 | 0.1332034E+00 | 0.5057460E+00 | 0.8978922E+00 | 0.4733761E+01 | 0.4746105E-01 | 0.1840444E+00 | -0.2416522E+00 | -0.5760786E-01 |
| 75 | -3.689065 | 0.793553 | -0.048430 | 0.1332034E+00 | 0.5057460E+00 | 0.8978922E+00 | 0.4733761E+01 | 0.4746105E-01 | 0.1840444E+00 | -0.2416522E+00 | -0.5760786E-01 |
| 76 | -2.361083 | -2.313076 | 0.151043 | 0.1354195E+00 | 0.5605372E+00 | 0.1007403E+01 | 0.4390129E+01 | 0.3580363E-02 | 0.1959575E+00 | -0.2517806E+00 | -0.5582316E-01 |
| 78 | -3.032361 | -1.701352 | -0.988275 | 0.2225964E+00 | 0.8693353E+00 | 0.2776384E+01 | 0.6480710E+01 | 0.9260132E-02 | 0.3796355E+00 | -0.5419371E+00 | -0.1623017E+00 |
| 79 | -1.188405 | 2.058378 | 1.691268 | 0.5216082E-02 | 0.2076598E-01 | 0.5778771E-03 | 0.5205967E+00 | 0.8391881E+01 | 0.3911442E-02 | -0.2631390E-02 | 0.1280052E-02 |
| 80 | -0.051044 | 4.543665 | 0.047961 | 0.2201357E+00 | 0.8261447E+00 | 0.2632996E+01 | 0.6694340E+01 | 0.1972719E-01 | 0.3681280E+00 | -0.5297198E+00 | -0.1615918E+00 |
| 82 | 0.738537 | 2.712723 | 2.446171 | 0.1709693E+00 | 0.6619984E+00 | 0.1569199E+01 | 0.5482179E+01 | 0.3559128E-01 | 0.2615495E+00 | -0.3575994E+00 | -0.9604988E-01 |
| 83 | 0.474971 | 2.475705 | 0.136986 | 0.5812406E-01 | 0.2239080E+00 | 0.1374868E+00 | 0.2684130E+01 | 0.4297042E-02 | 0.6235959E-01 | -0.6874218E-01 | -0.6382589E-02 |
| 85 | 0.281939 | 3.499028 | 1.062049 | 0.8773606E-01 | 0.3538090E+00 | 0.3713597E+00 | 0.3373969E+01 | 0.1976206E-01 | 0.1087074E+00 | -0.1289625E+00 | -0.2025511E-01 |
| 86 | 1.295116 | 0.888708 | 2.994775 | 0.1362899E+00 | 0.5702695E+00 | 0.1029856E+01 | 0.4361533E+01 | 0.1350955E-01 | 0.1986803E+00 | -0.2547932E+00 | -0.5611292E-01 |
| 87 | 1.157295 | 3.591600 | -0.048430 | 0.1332034E+00 | 0.5057460E+00 | 0.8978922E+00 | 0.4733761E+01 | 0.4746105E-01 | 0.1840444E+00 | -0.2416522E+00 | -0.5760786E-01 |
| 89 | -1.188405 | -2.058378 | 1.691268 | 0.5216082E-02 | 0.2076598E-01 | 0.5778771E-03 | 0.5205967E+00 | 0.8391881E+01 | 0.3911442E-02 | -0.2631390E-02 | 0.1280052E-02 |
| 92 | 0.042766 | -3.476778 | -0.988275 | 0.2225964E+00 | 0.8693353E+00 | 0.2776384E+01 | 0.6480710E+01 | 0.9260132E-02 | 0.3796355E+00 | -0.5419371E+00 | -0.1623017E+00 |
| 93 | -0.822641 | -3.201296 | 0.151043 | 0.1354195E+00 | 0.5605372E+00 | 0.1007403E+01 | 0.4390129E+01 | 0.3580363E-02 | 0.1959575E+00 | -0.2517806E+00 | -0.5582316E-01 |
| 94 | 0.281939 | -3.499028 | 1.062049 | 0.8773606E-01 | 0.3538090E+00 | 0.3713597E+00 | 0.3373969E+01 | 0.1976206E-01 | 0.1087074E+00 | -0.1289625E+00 | -0.2025511E-01 |
| 95 | 1.157295 | -3.591600 | -0.048430 | 0.1332034E+00 | 0.5057460E+00 | 0.8978922E+00 | 0.4733761E+01 | 0.4746105E-01 | 0.1840444E+00 | -0.2416522E+00 | -0.5760786E-01 |
| 97 | 0.969338 | -1.678943 | 1.578836 | 0.2723670E-01 | 0.9805379E-01 | 0.1915569E-01 | 0.1732765E+01 | 0.6052168E-01 | 0.2342164E-01 | -0.2232983E-01 | 0.1091810E-02 |
| 98 | 3.960451 | -2.227627 | 0.047961 | 0.2201357E+00 | 0.8261446E+00 | 0.2632996E+01 | 0.6694341E+01 | 0.1972719E-01 | 0.3681280E+00 | -0.5297198E+00 | -0.1615918E+00 |
| 99 | -0.822641 | 3.201296 | 0.151043 | 0.1354195E+00 | 0.5605372E+00 | 0.1007403E+01 | 0.4390129E+01 | 0.3580363E-02 | 0.1959575E+00 | -0.2517806E+00 | -0.5582316E-01 |
| 100 | 0.122086 | -1.565957 | 2.994775 | 0.1362899E+00 | 0.5702695E+00 | 0.1029856E+01 | 0.4361533E+01 | 0.1350955E-01 | 0.1986803E+00 | -0.2547932E+00 | -0.5611292E-01 |
| 101 | 0.969338 | 1.678943 | 1.578836 | 0.2723670E-01 | 0.9805379E-01 | 0.1915569E-01 | 0.1732765E+01 | 0.6052168E-01 | 0.2342164E-01 | -0.2232983E-01 | 0.1091810E-02 |
| 103 | 0.122086 | 1.565957 | 2.994775 | 0.1362899E+00 | 0.5702695E+00 | 0.1029856E+01 | 0.4361533E+01 | 0.1350955E-01 | 0.1986803E+00 | -0.2547932E+00 | -0.5611292E-01 |
| 104 | 1.281079 | 2.218894 | 3.795723 | 0.2250531E+00 | 0.8094941E+00 | 0.2667513E+01 | 0.7088282E+01 | 0.1649169E-03 | 0.3739958E+00 | -0.5456181E+00 | -0.1716223E+00 |
| 105 | 2.889278 | -1.993680 | 1.062049 | 0.8773606E-01 | 0.3538090E+00 | 0.3713597E+00 | 0.3373969E+01 | 0.1976206E-01 | 0.1087074E+00 | -0.1289625E+00 | -0.2025511E-01 |
| 106 | 0.474971 | -2.475705 | 0.136986 | 0.5812406E-01 | 0.2239080E+00 | 0.1374868E+00 | 0.2684130E+01 | 0.4297042E-02 | 0.6235959E-01 | -0.6874218E-01 | -0.6382589E-02 |
| 107 | 1.906538 | 1.649189 | 0.136986 | 0.5812406E-01 | 0.2239080E+00 | 0.1374868E+00 | 0.2684130E+01 | 0.4297042E-02 | 0.6235959E-01 | -0.6874218E-01 | -0.6382589E-02 |
| 108 | 1.980019 | 1.995953 | 2.446171 | 0.1709693E+00 | 0.6619984E+00 | 0.1569199E+01 | 0.5482179E+01 | 0.3559128E-01 | 0.2615495E+00 | -0.3575994E+00 | -0.9604988E-01 |
| 109 | -3.171217 | 1.505348 | 1.062049 | 0.8773606E-01 | 0.3538090E+00 | 0.3713597E+00 | 0.3373969E+01 | 0.1976206E-01 | 0.1087074E+00 | -0.1289625E+00 | -0.2025511E-01 |
| 110 | -3.032361 | 1.701352 | -0.988275 | 0.2225964E+00 | 0.8693353E+00 | 0.2776384E+01 | 0.6480710E+01 | 0.9260132E-02 | 0.3796355E+00 | -0.5419371E+00 | -0.1623017E+00 |
| 112 | -0.846132 | 0.000000 | 0.007400 | 0.1619656E+00 | 0.6718566E+00 | 0.1743735E+01 | 0.4935994E+01 | 0.2315449E-01 | 0.2501544E+00 | -0.3323447E+00 | -0.8219028E-01 |
| 116 | 1.295116 | -0.888708 | 2.994775 | 0.1362899E+00 | 0.5702695E+00 | 0.1029856E+01 | 0.4361533E+01 | 0.1350955E-01 | 0.1986803E+00 | -0.2547932E+00 | -0.5611292E-01 |
| 117 | 0.423066 | -0.732771 | 0.007400 | 0.1619656E+00 | 0.6718566E+00 | 0.1743735E+01 | 0.4935994E+01 | 0.2315449E-01 | 0.2501544E+00 | -0.3323447E+00 | -0.8219028E-01 |
| 118 | 2.531770 | -2.798047 | -0.048430 | 0.1332034E+00 | 0.5057460E+00 | 0.8978922E+00 | 0.4733761E+01 | 0.4746105E-01 | 0.1840444E+00 | -0.2416522E+00 | -0.5760786E-01 |
| 119 | 3.183724 | -0.888220 | 0.151043 | 0.1354195E+00 | 0.5605372E+00 | 0.1007403E+01 | 0.4390129E+01 | 0.3580363E-02 | 0.1959575E+00 | -0.2517806E+00 | -0.5582316E-01 |
| 120 | -3.909407 | -2.316038 | 0.047961 | 0.2201357E+00 | 0.8261447E+00 | 0.2632996E+01 | 0.6694340E+01 | 0.1972719E-01 | 0.3681280E+00 | -0.5297198E+00 | -0.1615918E+00 |
| 121 | 0.738537 | -2.712723 | 2.446171 | 0.1709693E+00 | 0.6619984E+00 | 0.1569199E+01 | 0.5482179E+01 | 0.3559128E-01 | 0.2615495E+00 | -0.3575994E+00 | -0.9604988E-01 |
| 123 | 2.989595 | -1.775426 | -0.988275 | 0.2225964E+00 | 0.8693353E+00 | 0.2776384E+01 | 0.6480710E+01 | 0.9260132E-02 | 0.3796355E+00 | -0.5419371E+00 | -0.1623017E+00 |
| 124 | 1.281079 | -2.218894 | 3.795723 | 0.2250531E+00 | 0.8094941E+00 | 0.2667513E+01 | 0.7088282E+01 | 0.1649169E-03 | 0.3739958E+00 | -0.5456181E+00 | -0.1716223E+00 |
| 125 | 1.980019 | -1.995953 | 2.446171 | 0.1709693E+00 | 0.6619984E+00 | 0.1569199E+01 | 0.5482179E+01 | 0.3559128E-01 | 0.2615495E+00 | -0.3575994E+00 | -0.9604988E-01 |
| 126 | 1.906538 | -1.649189 | 0.136986 | 0.5812406E-01 | 0.2239080E+00 | 0.1374868E+00 | 0.2684130E+01 | 0.4297042E-02 | 0.6235959E-01 | -0.6874218E-01 | -0.6382589E-02 |
| 127 | 2.989595 | 1.775426 | -0.988275 | 0.2225964E+00 | 0.8693353E+00 | 0.2776384E+01 | 0.6480710E+01 | 0.9260132E-02 | 0.3796355E+00 | -0.5419371E+00 | -0.1623017E+00 |
| 128 | 2.889278 | 1.993680 | 1.062049 | 0.8773606E-01 | 0.3538090E+00 | 0.3713597E+00 | 0.3373969E+01 | 0.1976206E-01 | 0.1087074E+00 | -0.1289625E+00 | -0.2025511E-01 |
| 129 | 2.531770 | 2.798047 | -0.048430 | 0.1332034E+00 | 0.5057460E+00 | 0.8978922E+00 | 0.4733761E+01 | 0.4746105E-01 | 0.1840444E+00 | -0.2416522E+00 | -0.5760786E-01 |
| 130 | -3.171217 | -1.505348 | 1.062049 | 0.8773606E-01 | 0.3538090E+00 | 0.3713597E+00 | 0.3373969E+01 | 0.1976206E-01 | 0.1087074E+00 | -0.1289625E+00 | -0.2025511E-01 |
| 131 | -1.417202 | -0.677249 | 2.994775 | 0.1362899E+00 | 0.5702695E+00 | 0.1029856E+01 | 0.4361533E+01 | 0.1350955E-01 | 0.1986803E+00 | -0.2547932E+00 | -0.5611292E-01 |
| 132 | -0.000000 | 0.000000 | -1.149228 | 0.2439565E+00 | 0.9897364E+00 | 0.4113583E+01 | 0.6631540E+01 | 0.4440892E-15 | 0.4384343E+00 | -0.6294344E+00 | -0.1910002E+00 |
| 133 | 2.376810 | -0.000000 | 1.691268 | 0.5216082E-02 | 0.2076598E-01 | 0.5778771E-03 | 0.5205967E+00 | 0.8391881E+01 | 0.3911442E-02 | -0.2631390E-02 | 0.1280052E-02 |
| 134 | 0.423066 | 0.732771 | 0.007400 | 0.1619656E+00 | 0.6718566E+00 | 0.1743735E+01 | 0.4935994E+01 | 0.2315449E-01 | 0.2501544E+00 | -0.3323447E+00 | -0.8219028E-01 |
| 135 | -2.361083 | 2.313076 | 0.151043 | 0.1354195E+00 | 0.5605372E+00 | 0.1007403E+01 | 0.4390129E+01 | 0.3580363E-02 | 0.1959575E+00 | -0.2517806E+00 | -0.5582316E-01 |
| 136 | 3.183724 | 0.888220 | 0.151043 | 0.1354195E+00 | 0.5605372E+00 | 0.1007403E+01 | 0.4390129E+01 | 0.3580363E-02 | 0.1959575E+00 | -0.2517806E+00 | -0.5582316E-01 |
| 137 | 0.042766 | 3.476778 | -0.988275 | 0.2225964E+00 | 0.8693353E+00 | 0.2776384E+01 | 0.6480710E+01 | 0.9260132E-02 | 0.3796355E+00 | -0.5419371E+00 | -0.1623017E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 47 | -0.853270 | -1.477907 | 0.213755 | 0.8706601E-02 | 0.3256689E-01 | 0.7788430E-03 | 0.7796828E+00 | -0.1358737E+01 | 0.6485809E-02 | -0.4829895E-02 | 0.1655914E-02 |
| 49 | -2.306645 | -0.494417 | 1.367740 | 0.2308280E-01 | 0.8344812E-01 | 0.9487578E-02 | 0.1545292E+01 | -0.3959586E+01 | 0.1928101E-01 | -0.1769999E-01 | 0.1581021E-02 |
| 52 | -2.306645 | 0.494417 | 1.367740 | 0.2308280E-01 | 0.8344812E-01 | 0.9487578E-02 | 0.1545292E+01 | -0.3959586E+01 | 0.1928101E-01 | -0.1769999E-01 | 0.1581021E-02 |
| 53 | -2.893085 | -0.000000 | 0.100493 | 0.3182035E-01 | 0.1250283E+00 | 0.2280528E-01 | 0.1761083E+01 | -0.6370321E+01 | 0.3001242E-01 | -0.2876778E-01 | 0.1244642E-02 |
| 55 | -0.853270 | 1.477907 | 0.213755 | 0.8706601E-02 | 0.3256689E-01 | 0.7788430E-03 | 0.7796828E+00 | -0.1358737E+01 | 0.6485809E-02 | -0.4829895E-02 | 0.1655914E-02 |
| 57 | -0.491417 | 0.851158 | 1.422799 | 0.5523325E-02 | 0.1924208E-01 | 0.2762787E-03 | 0.6180572E+00 | -0.1376272E+01 | 0.3702544E-02 | -0.2594566E-02 | 0.1107978E-02 |
| 59 | 1.446542 | 2.505485 | 0.100493 | 0.3182035E-01 | 0.1250283E+00 | 0.2280528E-01 | 0.1761083E+01 | -0.6370321E+01 | 0.3001242E-01 | -0.2876778E-01 | 0.1244642E-02 |
| 60 | 1.706540 | 0.000000 | 0.213755 | 0.8706601E-02 | 0.3256689E-01 | 0.7788430E-03 | 0.7796828E+00 | -0.1358737E+01 | 0.6485809E-02 | -0.4829895E-02 | 0.1655914E-02 |
| 62 | -1.315539 | 1.989657 | 1.693430 | 0.5210497E-02 | 0.2095553E-01 | 0.5404186E-03 | 0.5149674E+00 | -0.5535797E+01 | 0.3942230E-02 | -0.2645579E-02 | 0.1296652E-02 |
| 63 | -1.065324 | 2.134119 | 1.693430 | 0.5210497E-02 | 0.2095553E-01 | 0.5404186E-03 | 0.5149674E+00 | -0.5535797E+01 | 0.3942230E-02 | -0.2645579E-02 | 0.1296652E-02 |
| 64 | 0.725145 | -2.244822 | 1.367740 | 0.2308280E-01 | 0.8344812E-01 | 0.9487579E-02 | 0.1545292E+01 | -0.3959585E+01 | 0.1928101E-01 | -0.1769999E-01 | 0.1581021E-02 |
| 66 | 0.982833 | -0.000000 | 1.422799 | 0.5523325E-02 | 0.1924208E-01 | 0.2762787E-03 | 0.6180572E+00 | -0.1376272E+01 | 0.3702544E-02 | -0.2594566E-02 | 0.1107978E-02 |
| 68 | 2.380863 | -0.144461 | 1.693430 | 0.5210497E-02 | 0.2095553E-01 | 0.5404186E-03 | 0.5149674E+00 | -0.5535797E+01 | 0.3942230E-02 | -0.2645579E-02 | 0.1296652E-02 |
| 69 | 2.380863 | 0.144461 | 1.693430 | 0.5210497E-02 | 0.2095553E-01 | 0.5404186E-03 | 0.5149674E+00 | -0.5535797E+01 | 0.3942230E-02 | -0.2645579E-02 | 0.1296652E-02 |
| 74 | -1.315539 | -1.989657 | 1.693430 | 0.5210497E-02 | 0.2095553E-01 | 0.5404186E-03 | 0.5149674E+00 | -0.5535797E+01 | 0.3942230E-02 | -0.2645579E-02 | 0.1296652E-02 |
| 77 | -0.491417 | -0.851158 | 1.422799 | 0.5523325E-02 | 0.1924208E-01 | 0.2762787E-03 | 0.6180572E+00 | -0.1376272E+01 | 0.3702544E-02 | -0.2594566E-02 | 0.1107978E-02 |
| 81 | 0.725145 | 2.244822 | 1.367740 | 0.2308280E-01 | 0.8344812E-01 | 0.9487578E-02 | 0.1545292E+01 | -0.3959586E+01 | 0.1928101E-01 | -0.1769999E-01 | 0.1581021E-02 |
| 84 | 1.668994 | 2.890782 | 1.239253 | 0.1196971E-01 | 0.5578234E-01 | 0.1801084E-02 | 0.7737293E+00 | -0.1134077E+01 | 0.1109541E-01 | -0.8245231E-02 | 0.2850177E-02 |
| 90 | -1.065324 | -2.134119 | 1.693430 | 0.5210497E-02 | 0.2095553E-01 | 0.5404186E-03 | 0.5149674E+00 | -0.5535797E+01 | 0.3942230E-02 | -0.2645579E-02 | 0.1296652E-02 |
| 91 | 1.446542 | -2.505485 | 0.100493 | 0.3182035E-01 | 0.1250283E+00 | 0.2280528E-01 | 0.1761083E+01 | -0.6370321E+01 | 0.3001242E-01 | -0.2876778E-01 | 0.1244642E-02 |
| 96 | 1.668994 | -2.890782 | 1.239253 | 0.1196971E-01 | 0.5578234E-01 | 0.1801084E-02 | 0.7737293E+00 | -0.1134077E+01 | 0.1109541E-01 | -0.8245231E-02 | 0.2850177E-02 |
| 102 | 1.581500 | 1.750405 | 1.367740 | 0.2308280E-01 | 0.8344812E-01 | 0.9487578E-02 | 0.1545292E+01 | -0.3959586E+01 | 0.1928101E-01 | -0.1769999E-01 | 0.1581021E-02 |
| 113 | -3.337988 | -0.000000 | 1.239253 | 0.1196971E-01 | 0.5578234E-01 | 0.1801084E-02 | 0.7737293E+00 | -0.1134077E+01 | 0.1109541E-01 | -0.8245231E-02 | 0.2850177E-02 |
| 114 | 0.000000 | 0.000000 | 3.069906 | 0.1301035E-01 | 0.6564260E-01 | 0.2863127E-02 | 0.7555141E+00 | -0.1240224E+01 | 0.1300685E-01 | -0.9603043E-02 | 0.3403804E-02 |
| 115 | 1.581500 | -1.750405 | 1.367740 | 0.2308280E-01 | 0.8344812E-01 | 0.9487578E-02 | 0.1545292E+01 | -0.3959586E+01 | 0.1928101E-01 | -0.1769999E-01 | 0.1581021E-02 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 48 | -3.152583 | -0.000000 | 1.155471 | 0.1187407E-01 | 0.5450049E-01 | 0.1296890E-02 | 0.7814100E+00 | -0.7932069E+00 | 0.1085788E-01 | -0.8090643E-02 | 0.2767240E-02 |
| 61 | -0.875785 | 1.516904 | 1.285372 | 0.4039681E-02 | 0.1585079E-01 | 0.1079808E-03 | 0.4454586E+00 | -0.2236367E+00 | 0.2936001E-02 | -0.1909305E-02 | 0.1026696E-02 |
| 67 | 1.751570 | -0.000000 | 1.285372 | 0.4039681E-02 | 0.1585079E-01 | 0.1079808E-03 | 0.4454586E+00 | -0.2236367E+00 | 0.2936001E-02 | -0.1909305E-02 | 0.1026696E-02 |
| 70 | -0.875785 | -1.516904 | 1.285372 | 0.4039681E-02 | 0.1585079E-01 | 0.1079808E-03 | 0.4454586E+00 | -0.2236367E+00 | 0.2936001E-02 | -0.1909305E-02 | 0.1026696E-02 |
| 88 | 1.576292 | 2.730217 | 1.155471 | 0.1187407E-01 | 0.5450049E-01 | 0.1296890E-02 | 0.7814100E+00 | -0.7932069E+00 | 0.1085788E-01 | -0.8090643E-02 | 0.2767240E-02 |
| 111 | -0.000000 | 0.000000 | 1.686634 | 0.3406161E-02 | 0.1156756E-01 | 0.4882973E-04 | 0.4593532E+00 | -0.3774758E-14 | 0.2149327E-02 | -0.1406763E-02 | 0.7425636E-03 |
| 122 | 1.576292 | -2.730217 | 1.155471 | 0.1187407E-01 | 0.5450049E-01 | 0.1296890E-02 | 0.7814100E+00 | -0.7932069E+00 | 0.1085788E-01 | -0.8090643E-02 | 0.2767240E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 106 | 1 | 13 | 2.311642 | 2.311948 | 27 |
| 2 | 93 | 1 | 24 | 1.952700 | 1.953056 | 24 |
| 3 | 92 | 1 | 26 | 1.771186 | 1.771224 | 24 |
| 4 | 94 | 1 | 33 | 2.140214 | 2.140627 | 25 |
| 5 | 95 | 1 | 39 | 1.974543 | 1.975020 | 25 |
| 6 | 65 | 1 | 41 | 1.776122 | 1.776139 | 22 |
| 7 | 98 | 2 | 5 | 1.776122 | 1.776139 | 25 |
| 8 | 83 | 3 | 15 | 2.311642 | 2.311947 | 27 |
| 9 | 137 | 3 | 23 | 1.771186 | 1.771224 | 22 |
| 10 | 99 | 3 | 25 | 1.952700 | 1.953026 | 23 |
| 11 | 87 | 3 | 34 | 1.974543 | 1.975005 | 23 |
| 12 | 85 | 3 | 40 | 2.140214 | 2.140674 | 26 |
| 13 | 80 | 3 | 43 | 1.776122 | 1.776137 | 23 |
| 14 | 50 | 4 | 16 | 2.649174 | 2.649738 | 29 |
| 15 | 131 | 4 | 22 | 1.951891 | 1.952322 | 23 |
| 16 | 58 | 4 | 27 | 1.951891 | 1.952320 | 23 |
| 17 | 51 | 4 | 35 | 1.874692 | 1.875085 | 24 |
| 18 | 56 | 4 | 38 | 1.874692 | 1.875077 | 22 |
| 19 | 54 | 4 | 44 | 1.768128 | 1.768133 | 21 |
| 20 | 126 | 5 | 13 | 2.311642 | 2.311948 | 27 |
| 21 | 119 | 5 | 18 | 1.952700 | 1.953026 | 23 |
| 22 | 123 | 5 | 28 | 1.771186 | 1.771224 | 22 |
| 23 | 105 | 5 | 29 | 2.140214 | 2.140625 | 25 |
| 24 | 118 | 5 | 39 | 1.974543 | 1.975006 | 23 |
| 25 | 104 | 6 | 8 | 1.768128 | 1.768132 | 23 |
| 26 | 101 | 6 | 15 | 2.649174 | 2.649738 | 29 |
| 27 | 86 | 6 | 20 | 1.951891 | 1.952319 | 23 |
| 28 | 103 | 6 | 27 | 1.951891 | 1.952359 | 27 |
| 29 | 108 | 6 | 31 | 1.874692 | 1.875086 | 25 |
| 30 | 82 | 6 | 40 | 1.874692 | 1.875077 | 22 |
| 31 | 46 | 7 | 9 | 1.776122 | 1.776139 | 23 |
| 32 | 45 | 7 | 16 | 2.311642 | 2.311948 | 27 |
| 33 | 110 | 7 | 19 | 1.771186 | 1.771223 | 22 |
| 34 | 135 | 7 | 25 | 1.952700 | 1.953027 | 23 |
| 35 | 75 | 7 | 32 | 1.974543 | 1.975006 | 23 |
| 36 | 109 | 7 | 38 | 2.140214 | 2.140626 | 25 |
| 37 | 72 | 10 | 16 | 2.311642 | 2.311948 | 27 |
| 38 | 78 | 10 | 17 | 1.771186 | 1.771224 | 24 |
| 39 | 76 | 10 | 24 | 1.952700 | 1.953027 | 23 |
| 40 | 73 | 10 | 32 | 1.974543 | 1.975007 | 23 |
| 41 | 130 | 10 | 35 | 2.140214 | 2.140627 | 25 |
| 42 | 120 | 10 | 37 | 1.776122 | 1.776139 | 22 |
| 43 | 97 | 11 | 13 | 2.649174 | 2.649738 | 29 |
| 44 | 116 | 11 | 20 | 1.951891 | 1.952320 | 23 |
| 45 | 100 | 11 | 22 | 1.951891 | 1.952322 | 23 |
| 46 | 125 | 11 | 29 | 1.874692 | 1.875085 | 24 |
| 47 | 121 | 11 | 33 | 1.874692 | 1.875077 | 22 |
| 48 | 124 | 11 | 42 | 1.768128 | 1.768133 | 22 |
| 49 | 107 | 12 | 15 | 2.311642 | 2.311947 | 27 |
| 50 | 136 | 12 | 18 | 1.952700 | 1.953026 | 23 |
| 51 | 127 | 12 | 21 | 1.771186 | 1.771225 | 23 |
| 52 | 71 | 12 | 30 | 1.776122 | 1.776136 | 23 |
| 53 | 128 | 12 | 31 | 2.140214 | 2.140624 | 25 |
| 54 | 129 | 12 | 34 | 1.974543 | 1.975019 | 25 |
| 55 | 117 | 13 | 36 | 1.775006 | 1.775085 | 22 |
| 56 | 132 | 14 | 36 | 1.623881 | 1.623881 | 19 |
| 57 | 134 | 15 | 36 | 1.775006 | 1.775086 | 23 |
| 58 | 112 | 16 | 36 | 1.775006 | 1.775084 | 22 |
| 59 | 133 | 18 | 20 | 3.295403 | 3.296414 | 35 |
| 60 | 89 | 22 | 24 | 3.295403 | 3.296414 | 35 |
| 61 | 79 | 25 | 27 | 3.295403 | 3.296414 | 35 |
Timing
| Factor | |
|---|---|
| Cpu | 8304.98 |
| System | 271.64 |
| Elapsed | 17294.58 |
Report data
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