GENERAL INFO
| Title: | /AsMoW As02Mo04W01O23-1H-iso-33 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115716 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HAs2Mo4O23W |
| 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: | -5 |
| 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 | 0.55 |
| System | 0.03 |
| Elapsed | 2.02 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.02 |
| System | 0.04 |
| Elapsed | 1.59 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.07 |
| System | 0.05 |
| Elapsed | 1.68 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.80 |
| System | 0.06 |
| Elapsed | 2.46 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.70 |
| System | 0.03 |
| Elapsed | 1.31 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -187.3173 | eV |
| Kinetic Energy | 240.9634 | eV |
| Coulomb (Steric+OrbInt) Energy | -49.6249 | eV |
| XC Energy | -220.7393 | eV |
| Solvation | -35.5852 | eV |
| Total Bonding Energy | -252.3032 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000045220 |
| Orthogonalized Fragments: | 0.00028297112801 |
| SCF: | 0.00012555018183 |
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 |
|---|---|---|---|
| 3.53087442 | -2.25036002 | -10.14228902 | 10.97256674 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -22.03135721 | 20.17131414 | 5.32941754 | 9.55713018 | -6.26829633 | 12.47422703 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 2.314333 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 46.850 | 37.853 | 135.071 | 219.774 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 74.895 | 76.672 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 124.859 | 130.821 | |
| G (kJ.mol-1 // kcal.mol-1) | -24294.4 // -5806.5 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| Mo | -0.021122 | 1.103006 | -2.555641 |
| Mo | 2.339522 | -1.040494 | -1.280425 |
| Mo | 1.510475 | -1.184010 | 2.344168 |
| Mo | -1.709748 | -0.001330 | 2.568660 |
| O | 1.169287 | -0.316070 | -2.841412 |
| O | 2.446661 | -1.351516 | 0.584125 |
| O | 0.047309 | -0.414909 | 3.377265 |
| O | -2.885770 | 0.415067 | 1.037679 |
| O | -1.103420 | 2.396233 | -1.510253 |
| O | 1.118400 | -2.893127 | 2.477088 |
| O | 2.843677 | -1.043977 | 3.468975 |
| O | 3.654453 | 0.094899 | -1.549261 |
| O | 3.008428 | -2.486861 | -2.006595 |
| O | 1.151375 | 2.571905 | -3.109424 |
| O | -0.958048 | 0.994154 | -4.018367 |
| O | -3.000850 | 3.278476 | 0.435484 |
| O | -3.790265 | 1.414708 | -1.390672 |
| O | -2.115164 | 1.298596 | 3.678153 |
| O | -2.645794 | -1.360267 | 3.150087 |
| O | -0.747108 | 1.716241 | 1.186879 |
| O | 1.853822 | 0.964103 | 1.906807 |
| O | 1.147542 | 0.937638 | -0.747864 |
| O | 1.449987 | 3.433517 | 0.618375 |
| O | -1.376446 | -0.090940 | -1.422157 |
| O | -2.263401 | -2.623532 | -0.547832 |
| O | -0.493139 | -1.048787 | 1.080075 |
| O | 0.461123 | -2.213309 | -1.198395 |
| W | -2.462843 | 1.768379 | -0.284271 |
| As | 0.945598 | 1.844032 | 0.750292 |
| As | -0.969377 | -1.572230 | -0.515916 |
| H | 0.816634 | 3.005804 | -3.920026 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 31 |
| 3,+1 | 14 |
| 3,-1 | 40 |
| 3,+3 | 4 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -0.021122 | 1.103006 | -2.555641 | 0.1240648E+06 |
| 2 | 2.339522 | -1.040494 | -1.280425 | 0.1240647E+06 |
| 3 | 1.510475 | -1.184010 | 2.344168 | 0.1240648E+06 |
| 4 | -1.709748 | -0.001330 | 2.568660 | 0.1240649E+06 |
| 5 | 1.169287 | -0.316070 | -2.841412 | 0.3191497E+03 |
| 6 | 2.446661 | -1.351516 | 0.584125 | 0.3189518E+03 |
| 7 | 0.047309 | -0.414909 | 3.377265 | 0.3190288E+03 |
| 8 | -2.885770 | 0.415067 | 1.037679 | 0.3189622E+03 |
| 9 | -1.103420 | 2.396233 | -1.510253 | 0.3189880E+03 |
| 10 | 1.118400 | -2.893127 | 2.477088 | 0.3193656E+03 |
| 11 | 2.843677 | -1.043977 | 3.468975 | 0.3193716E+03 |
| 12 | 3.654453 | 0.094899 | -1.549261 | 0.3193723E+03 |
| 13 | 3.008428 | -2.486861 | -2.006595 | 0.3193691E+03 |
| 14 | 1.151375 | 2.571905 | -3.109424 | 0.3188252E+03 |
| 15 | -0.958048 | 0.994154 | -4.018367 | 0.3194499E+03 |
| 16 | -3.000850 | 3.278476 | 0.435484 | 0.3192345E+03 |
| 17 | -3.790265 | 1.414708 | -1.390672 | 0.3192231E+03 |
| 18 | -2.115164 | 1.298596 | 3.678153 | 0.3193585E+03 |
| 19 | -2.645794 | -1.360267 | 3.150087 | 0.3193709E+03 |
| 20 | -0.747108 | 1.716241 | 1.186879 | 0.3190103E+03 |
| 21 | 1.853822 | 0.964103 | 1.906807 | 0.3190790E+03 |
| 22 | 1.147542 | 0.937638 | -0.747864 | 0.3189745E+03 |
| 23 | 1.449987 | 3.433517 | 0.618375 | 0.3191799E+03 |
| 24 | -1.376446 | -0.090940 | -1.422157 | 0.3190216E+03 |
| 25 | -2.263401 | -2.623532 | -0.547832 | 0.3192034E+03 |
| 26 | -0.493139 | -1.048787 | 1.080075 | 0.3189725E+03 |
| 27 | 0.461123 | -2.213309 | -1.198395 | 0.3191175E+03 |
| 28 | -2.462843 | 1.768379 | -0.284271 | 0.4361415E+07 |
| 29 | 0.945598 | 1.844032 | 0.750292 | 0.4276093E+05 |
| 30 | -0.969377 | -1.572230 | -0.515916 | 0.4276098E+05 |
| 31 | 0.816634 | 3.005804 | -3.920026 | 0.4691637E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 32 | 0.170033 | 0.598172 | 2.062965 | 0.8657784E-02 | 0.3410833E-01 | 0.7267010E-03 | 0.7375032E+00 | -0.1201648E+01 | 0.6732847E-02 | -0.4938611E-02 | 0.1794236E-02 |
| 33 | 0.183736 | -0.166193 | -0.146559 | 0.8587861E-02 | 0.3059908E-01 | 0.1048855E-02 | 0.8110477E+00 | -0.2744141E+01 | 0.6133902E-02 | -0.4618033E-02 | 0.1515869E-02 |
| 35 | -1.701203 | 0.917935 | 1.354756 | 0.2993357E-01 | 0.1191119E+00 | 0.1746697E-01 | 0.1669509E+01 | -0.2562905E+01 | 0.2813776E-01 | -0.2649753E-01 | 0.1640228E-02 |
| 38 | -1.802722 | -0.287720 | 0.202127 | 0.1098278E-01 | 0.4125692E-01 | 0.1462085E-02 | 0.9063662E+00 | -0.1513273E+01 | 0.8434232E-02 | -0.6554234E-02 | 0.1879998E-02 |
| 40 | 0.283123 | 0.121626 | 0.361047 | 0.8694148E-02 | 0.3101459E-01 | 0.1161944E-02 | 0.8167557E+00 | -0.4186016E+01 | 0.6224571E-02 | -0.4695494E-02 | 0.1529077E-02 |
| 41 | 0.367323 | -0.451891 | -0.972122 | 0.9279079E-02 | 0.3350435E-01 | 0.7736978E-03 | 0.8427268E+00 | -0.1144616E+01 | 0.6760516E-02 | -0.5144946E-02 | 0.1615570E-02 |
| 42 | -0.207849 | 1.880621 | -0.426011 | 0.1257953E-01 | 0.4805064E-01 | 0.2018296E-02 | 0.9757859E+00 | -0.1546593E+01 | 0.9962071E-02 | -0.7911482E-02 | 0.2050589E-02 |
| 45 | 0.100083 | -0.728359 | -1.767402 | 0.1125354E-01 | 0.4640934E-01 | 0.1466114E-02 | 0.8391183E+00 | -0.1287375E+01 | 0.9357512E-02 | -0.7112689E-02 | 0.2244823E-02 |
| 49 | 0.863349 | -1.386714 | 0.254126 | 0.8924539E-02 | 0.3620044E-01 | 0.9235368E-03 | 0.7309297E+00 | -0.1318006E+01 | 0.7135906E-02 | -0.5221701E-02 | 0.1914204E-02 |
| 52 | -1.446467 | 1.146851 | -1.236607 | 0.3127657E-01 | 0.1220503E+00 | 0.1860859E-01 | 0.1752963E+01 | -0.2641688E+01 | 0.2925629E-01 | -0.2800000E-01 | 0.1256289E-02 |
| 60 | 0.393251 | 0.240218 | 1.225961 | 0.9437294E-02 | 0.3341373E-01 | 0.9734008E-03 | 0.8691618E+00 | -0.1522163E+01 | 0.6779037E-02 | -0.5204640E-02 | 0.1574397E-02 |
| 62 | 0.066503 | -0.835625 | 2.143798 | 0.3188018E-01 | 0.1329886E+00 | 0.2168816E-01 | 0.1660861E+01 | -0.2602006E+01 | 0.3136791E-01 | -0.2948868E-01 | 0.1879234E-02 |
| 71 | 1.760831 | 0.080946 | 0.482754 | 0.9399174E-02 | 0.3914271E-01 | 0.1066652E-02 | 0.7369620E+00 | -0.1308502E+01 | 0.7725730E-02 | -0.5665783E-02 | 0.2059947E-02 |
| 78 | 1.401937 | 0.054954 | -1.593562 | 0.3055004E-01 | 0.1242650E+00 | 0.1660153E-01 | 0.1655581E+01 | -0.1951997E+01 | 0.2928296E-01 | -0.2749966E-01 | 0.1783300E-02 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 34 | -0.777355 | -0.224337 | 2.971667 | 0.1240281E+00 | 0.4709861E+00 | 0.7614441E+00 | 0.4513065E+01 | 0.6898443E-01 | 0.1670640E+00 | -0.2163814E+00 | -0.4931745E-01 |
| 36 | -1.184346 | 0.867357 | 1.853913 | 0.4461308E-01 | 0.1724153E+00 | 0.7576428E-01 | 0.2242888E+01 | 0.2412218E-01 | 0.4484873E-01 | -0.4659363E-01 | -0.1744902E-02 |
| 37 | -2.210376 | -0.727222 | 2.877526 | 0.2201180E+00 | 0.8173220E+00 | 0.2606116E+01 | 0.6765696E+01 | 0.1504932E-01 | 0.3666267E+00 | -0.5289228E+00 | -0.1622962E+00 |
| 39 | 0.288893 | -0.010896 | 0.184156 | 0.8726742E-02 | 0.3121818E-01 | 0.1365887E-02 | 0.8165054E+00 | 0.4063091E+01 | 0.6265106E-02 | -0.4725667E-02 | 0.1539440E-02 |
| 43 | -2.309940 | 0.229512 | 1.753561 | 0.1248599E+00 | 0.4736939E+00 | 0.7763225E+00 | 0.4537536E+01 | 0.4516997E-01 | 0.1685074E+00 | -0.2185914E+00 | -0.5008398E-01 |
| 44 | -1.892193 | 0.797495 | -0.847174 | 0.4362850E-01 | 0.1661096E+00 | 0.6903467E-01 | 0.2243032E+01 | 0.4545395E-01 | 0.4320949E-01 | -0.4489157E-01 | -0.1682079E-02 |
| 46 | -1.921981 | 0.695181 | 3.159487 | 0.2161784E+00 | 0.8200131E+00 | 0.2548063E+01 | 0.6543540E+01 | 0.2508992E-01 | 0.3602434E+00 | -0.5154835E+00 | -0.1552401E+00 |
| 47 | -1.599258 | -2.081928 | -0.530735 | 0.1990081E+00 | 0.5433663E+00 | 0.1509673E+01 | 0.8602769E+01 | 0.2335720E-02 | 0.2853300E+00 | -0.4348184E+00 | -0.1494884E+00 |
| 50 | -1.546214 | 1.736720 | 0.456535 | 0.6584501E-01 | 0.2573896E+00 | 0.1867950E+00 | 0.2874486E+01 | 0.3763331E-01 | 0.7372589E-01 | -0.8310437E-01 | -0.9378488E-02 |
| 51 | -1.733144 | 2.085414 | -0.935552 | 0.1466718E+00 | 0.5550965E+00 | 0.1114431E+01 | 0.5063945E+01 | 0.4333609E-01 | 0.2096402E+00 | -0.2805062E+00 | -0.7086605E-01 |
| 53 | -1.154640 | -0.857188 | -0.950724 | 0.1528445E+00 | 0.3573619E+00 | 0.7543394E+00 | 0.8425353E+01 | 0.2035500E-01 | 0.1850145E+00 | -0.2806885E+00 | -0.9567401E-01 |
| 54 | -1.096236 | -0.542243 | 1.774231 | 0.7371037E-01 | 0.2956781E+00 | 0.2529579E+00 | 0.3020009E+01 | 0.5072889E-01 | 0.8648597E-01 | -0.9905240E-01 | -0.1256643E-01 |
| 55 | 1.339635 | -1.616394 | -1.221861 | 0.6976399E-01 | 0.2775903E+00 | 0.2193969E+00 | 0.2934907E+01 | 0.1916318E-01 | 0.8021097E-01 | -0.9102435E-01 | -0.1081338E-01 |
| 56 | -0.596365 | 1.766050 | -1.990733 | 0.1228745E+00 | 0.4700135E+00 | 0.7488574E+00 | 0.4452517E+01 | 0.5152105E-01 | 0.1655332E+00 | -0.2135631E+00 | -0.4802985E-01 |
| 58 | -0.701375 | 0.465828 | -1.951281 | 0.8570991E-01 | 0.3250069E+00 | 0.3314318E+00 | 0.3532691E+01 | 0.2112518E-01 | 0.1020074E+00 | -0.1227630E+00 | -0.2075563E-01 |
| 59 | -0.521853 | 1.043261 | -3.335484 | 0.2241797E+00 | 0.8930584E+00 | 0.2873954E+01 | 0.6383522E+01 | 0.6989289E-02 | 0.3863788E+00 | -0.5494930E+00 | -0.1631142E+00 |
| 61 | 0.486933 | -1.116315 | 1.665481 | 0.4637092E-01 | 0.1912027E+00 | 0.8948251E-01 | 0.2157059E+01 | 0.1342500E-01 | 0.4905194E-01 | -0.5030319E-01 | -0.1251252E-02 |
| 64 | 0.575769 | 1.882877 | -2.861863 | 0.1319428E+00 | 0.4904241E+00 | 0.8705971E+00 | 0.4804896E+01 | 0.1326875E+00 | 0.1799222E+00 | -0.2372384E+00 | -0.5731620E-01 |
| 65 | 0.129876 | 1.778200 | 0.954393 | 0.1643790E+00 | 0.3986786E+00 | 0.9177864E+00 | 0.8525782E+01 | 0.2121689E-01 | 0.2080734E+00 | -0.3164771E+00 | -0.1084037E+00 |
| 66 | 0.728431 | -0.776961 | 2.869967 | 0.1343733E+00 | 0.4905805E+00 | 0.8854930E+00 | 0.4951741E+01 | 0.4289198E-01 | 0.1829812E+00 | -0.2433173E+00 | -0.6033610E-01 |
| 67 | 0.573120 | 1.036234 | -1.599422 | 0.7947686E-01 | 0.3329316E+00 | 0.3114766E+00 | 0.3040834E+01 | 0.6245528E-01 | 0.9767151E-01 | -0.1121101E+00 | -0.1443860E-01 |
| 68 | 1.036598 | 1.408583 | 0.029485 | 0.1598165E+00 | 0.3926850E+00 | 0.8788407E+00 | 0.8259203E+01 | 0.2045403E-01 | 0.2005835E+00 | -0.3029958E+00 | -0.1024123E+00 |
| 69 | 1.298960 | -2.095605 | 2.411595 | 0.2150047E+00 | 0.8277893E+00 | 0.2541966E+01 | 0.6423524E+01 | 0.1686367E-01 | 0.3595201E+00 | -0.5120928E+00 | -0.1525727E+00 |
| 72 | 1.378793 | 1.413089 | 1.306540 | 0.1796977E+00 | 0.4670647E+00 | 0.1184627E+01 | 0.8442553E+01 | 0.2434129E-01 | 0.2421449E+00 | -0.3675236E+00 | -0.1253787E+00 |
| 73 | 1.658636 | -0.066360 | 2.084028 | 0.6933689E-01 | 0.2752558E+00 | 0.2158663E+00 | 0.2929661E+01 | 0.1951734E-01 | 0.7947621E-01 | -0.9013848E-01 | -0.1066227E-01 |
| 74 | 1.987212 | -1.262240 | 1.411143 | 0.1135087E+00 | 0.4580014E+00 | 0.6656167E+00 | 0.4003699E+01 | 0.1590149E-01 | 0.1527377E+00 | -0.1909751E+00 | -0.3823737E-01 |
| 75 | 2.221798 | -1.107998 | 2.944723 | 0.2199163E+00 | 0.8130865E+00 | 0.2591857E+01 | 0.6790557E+01 | 0.1711774E-01 | 0.3655690E+00 | -0.5278664E+00 | -0.1622974E+00 |
| 76 | 1.719390 | -0.024890 | -0.979037 | 0.4744505E-01 | 0.1908515E+00 | 0.9199231E-01 | 0.2245100E+01 | 0.1696119E-01 | 0.4966196E-01 | -0.5161103E-01 | -0.1949073E-02 |
| 77 | 1.720202 | -0.652267 | -2.082173 | 0.9725123E-01 | 0.3578792E+00 | 0.4371078E+00 | 0.3960061E+01 | 0.1569975E-01 | 0.1186975E+00 | -0.1479252E+00 | -0.2922771E-01 |
| 79 | -2.753100 | 2.584031 | 0.104477 | 0.2314553E+00 | 0.8549249E+00 | 0.2896497E+01 | 0.7032835E+01 | 0.1515989E-01 | 0.3930102E+00 | -0.5722892E+00 | -0.1792790E+00 |
| 80 | -2.668573 | 1.050853 | 0.424693 | 0.1453318E+00 | 0.5508215E+00 | 0.1092231E+01 | 0.5025781E+01 | 0.5331559E-01 | 0.2071498E+00 | -0.2765941E+00 | -0.6944438E-01 |
| 81 | -0.744659 | -1.315063 | 0.251895 | 0.1658789E+00 | 0.4164308E+00 | 0.9700898E+00 | 0.8286842E+01 | 0.3330578E-01 | 0.2131925E+00 | -0.3222772E+00 | -0.1090848E+00 |
| 82 | -0.276026 | -1.873938 | -0.845181 | 0.1814217E+00 | 0.4749036E+00 | 0.1216516E+01 | 0.8436384E+01 | 0.2399475E-01 | 0.2460868E+00 | -0.3734477E+00 | -0.1273609E+00 |
| 83 | 0.613924 | 0.351512 | -2.684843 | 0.1600692E+00 | 0.6328122E+00 | 0.1371032E+01 | 0.5138677E+01 | 0.1167034E+00 | 0.2409611E+00 | -0.3237191E+00 | -0.8275803E-01 |
| 84 | 1.189617 | 2.615989 | 0.684907 | 0.1968350E+00 | 0.5332241E+00 | 0.1465432E+01 | 0.8607441E+01 | 0.4433424E-02 | 0.2801080E+00 | -0.4269099E+00 | -0.1468019E+00 |
| 85 | 2.694915 | -1.812798 | -1.669398 | 0.2194187E+00 | 0.8086842E+00 | 0.2570438E+01 | 0.6801794E+01 | 0.1558298E-01 | 0.3639684E+00 | -0.5257657E+00 | -0.1617973E+00 |
| 86 | 2.377296 | -1.196118 | -0.291992 | 0.1488876E+00 | 0.5941730E+00 | 0.1187852E+01 | 0.4850624E+01 | 0.4010260E-01 | 0.2191167E+00 | -0.2896902E+00 | -0.7057349E-01 |
| 87 | 3.037850 | -0.431311 | -1.425592 | 0.2153967E+00 | 0.8244098E+00 | 0.2538146E+01 | 0.6469465E+01 | 0.1614162E-01 | 0.3596304E+00 | -0.5131584E+00 | -0.1535280E+00 |
| 88 | -3.178242 | 1.575214 | -0.881110 | 0.2271808E+00 | 0.8666224E+00 | 0.2847737E+01 | 0.6725676E+01 | 0.1774244E-01 | 0.3872963E+00 | -0.5579370E+00 | -0.1706407E+00 |
| 89 | 0.890357 | 2.904163 | -3.734592 | 0.3377070E+00 | -0.1715897E+01 | 0.6299190E+01 | -0.6576913E+01 | 0.3261497E-02 | 0.1842382E+00 | -0.7974508E+00 | -0.6132126E+00 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 48 | -0.424117 | 0.411973 | -0.004742 | 0.6462868E-02 | 0.2547831E-01 | 0.2605657E-03 | 0.6064822E+00 | -0.3991229E+00 | 0.4890223E-02 | -0.3410870E-02 | 0.1479353E-02 |
| 57 | 0.959248 | -0.329853 | 0.426842 | 0.6334851E-02 | 0.2401277E-01 | 0.2855561E-03 | 0.6223934E+00 | -0.8831538E+00 | 0.4624853E-02 | -0.3246513E-02 | 0.1378340E-02 |
| 63 | 0.367509 | -0.451097 | -1.128648 | 0.9260127E-02 | 0.3468368E-01 | 0.6398308E-03 | 0.8113026E+00 | -0.8596461E+00 | 0.6953071E-02 | -0.5235221E-02 | 0.1717850E-02 |
| 70 | 0.182420 | 0.375207 | 1.806285 | 0.8430596E-02 | 0.3302997E-01 | 0.4618632E-03 | 0.7285658E+00 | -0.7521192E+00 | 0.6507682E-02 | -0.4757873E-02 | 0.1749810E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 83 | 1 | 2 | 1.874170 | 1.874984 | 23 |
| 2 | 56 | 1 | 10 | 1.984098 | 1.985054 | 24 |
| 3 | 64 | 1 | 15 | 1.959359 | 1.960375 | 26 |
| 4 | 59 | 1 | 16 | 1.740473 | 1.740502 | 23 |
| 5 | 67 | 1 | 23 | 2.158976 | 2.160613 | 26 |
| 6 | 58 | 1 | 26 | 2.132416 | 2.134349 | 26 |
| 7 | 77 | 2 | 3 | 2.081086 | 2.081603 | 26 |
| 8 | 86 | 3 | 4 | 1.893346 | 1.893966 | 23 |
| 9 | 87 | 3 | 13 | 1.757962 | 1.758052 | 22 |
| 10 | 85 | 3 | 14 | 1.751210 | 1.751237 | 22 |
| 11 | 76 | 3 | 23 | 2.370114 | 2.371879 | 27 |
| 12 | 55 | 3 | 30 | 2.215990 | 2.218653 | 26 |
| 13 | 74 | 4 | 5 | 2.000564 | 2.001318 | 24 |
| 14 | 66 | 5 | 6 | 1.949272 | 1.949944 | 25 |
| 15 | 69 | 5 | 11 | 1.758543 | 1.758610 | 23 |
| 16 | 75 | 5 | 12 | 1.749922 | 1.749961 | 24 |
| 17 | 73 | 5 | 22 | 2.218909 | 2.221653 | 27 |
| 18 | 61 | 5 | 29 | 2.372907 | 2.374839 | 27 |
| 19 | 34 | 6 | 7 | 1.977913 | 1.978839 | 28 |
| 20 | 43 | 7 | 8 | 1.974922 | 1.975816 | 26 |
| 21 | 46 | 7 | 19 | 1.756458 | 1.756539 | 26 |
| 22 | 37 | 7 | 20 | 1.749557 | 1.749589 | 24 |
| 23 | 36 | 7 | 21 | 2.405420 | 2.407664 | 29 |
| 24 | 54 | 7 | 29 | 2.189335 | 2.191337 | 27 |
| 25 | 80 | 8 | 9 | 1.938523 | 1.939141 | 24 |
| 26 | 51 | 9 | 10 | 1.935268 | 1.935762 | 25 |
| 27 | 79 | 9 | 17 | 1.757241 | 1.757269 | 23 |
| 28 | 88 | 9 | 18 | 1.763876 | 1.763890 | 21 |
| 29 | 50 | 9 | 21 | 2.260696 | 2.262574 | 27 |
| 30 | 44 | 9 | 26 | 2.435592 | 2.436935 | 29 |
| 31 | 89 | 15 | 31 | 0.978466 | 0.978633 | 17 |
| 32 | 65 | 21 | 25 | 1.752767 | 1.752888 | 23 |
| 33 | 72 | 22 | 25 | 1.713672 | 1.713791 | 24 |
| 34 | 68 | 23 | 25 | 1.762613 | 1.762708 | 24 |
| 35 | 39 | 23 | 29 | 3.158968 | 3.165214 | 33 |
| 36 | 84 | 24 | 25 | 1.672804 | 1.672817 | 21 |
| 37 | 53 | 26 | 28 | 1.783592 | 1.783851 | 24 |
| 38 | 47 | 27 | 28 | 1.667559 | 1.667570 | 24 |
| 39 | 81 | 28 | 29 | 1.745847 | 1.745950 | 24 |
| 40 | 82 | 28 | 30 | 1.709704 | 1.709821 | 22 |
Timing
| Factor | |
|---|---|
| Cpu | 37538.72 |
| System | 126.12 |
| Elapsed | 37870.35 |
Report data
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