GENERAL INFO
| Title: | /SiW Si02W05O23-2H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115057 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2O23Si2W5 |
| 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: | -6 |
| 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 | 0.03 |
| Elapsed | 0.40 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.60 |
| System | 0.03 |
| Elapsed | 0.67 |
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 | 1.34 |
| System | 0.03 |
| Elapsed | 1.42 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -214.6020 | eV |
| Kinetic Energy | 233.6680 | eV |
| Coulomb (Steric+OrbInt) Energy | 15.6092 | eV |
| XC Energy | -258.1429 | eV |
| Solvation | -51.9449 | eV |
| Total Bonding Energy | -275.4127 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000051280 |
| Orthogonalized Fragments: | 0.00030650844026 |
| SCF: | 0.00018951846355 |
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 |
|---|---|---|---|
| -1.92472472 | -2.29757774 | -4.06773189 | 5.05270932 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -18.76540379 | 20.99560561 | -13.91962534 | -3.00076768 | -5.72481627 | 21.76617147 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 2.706773 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 47.466 | 38.398 | 132.870 | 218.734 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 83.522 | 85.299 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 124.392 | 130.353 | |
| G (kJ.mol-1 // kcal.mol-1) | -26486.8 // -6330.5 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| W | -0.044427 | 1.050337 | -2.441224 |
| W | 2.262357 | -1.108251 | -1.304621 |
| W | 1.599203 | -1.117743 | 2.286045 |
| W | -1.496131 | 0.180085 | 2.418188 |
| W | -2.513785 | 1.744173 | -0.330550 |
| O | 1.185573 | -0.322883 | -2.857766 |
| O | 2.484079 | -1.468528 | 0.589875 |
| O | 0.094230 | -0.251411 | 3.352733 |
| O | -2.890634 | 0.417131 | 0.999024 |
| O | -1.138993 | 2.427034 | -1.472855 |
| O | 1.009314 | -2.770451 | 2.597884 |
| O | 2.946681 | -1.052670 | 3.421751 |
| O | 3.580849 | 0.076313 | -1.493925 |
| O | 3.010027 | -2.518836 | -2.054832 |
| O | 1.107881 | 2.558761 | -3.012032 |
| O | -0.953320 | 1.012283 | -3.954966 |
| O | -3.033945 | 3.234080 | 0.456181 |
| O | -3.837529 | 1.441229 | -1.455659 |
| O | -2.190774 | 1.240758 | 3.648179 |
| O | -2.538355 | -1.401467 | 3.004591 |
| O | -0.695344 | 1.634054 | 1.253348 |
| O | 1.801996 | 0.839467 | 1.789422 |
| O | 1.088328 | 0.961909 | -0.711809 |
| O | 1.401209 | 3.312852 | 0.736989 |
| O | -1.327173 | -0.088167 | -1.359578 |
| O | -2.141500 | -2.594457 | -0.621134 |
| O | -0.551916 | -1.071812 | 1.074784 |
| O | 0.474713 | -2.049270 | -1.109581 |
| Si | 0.949606 | 1.788970 | 0.739603 |
| Si | -0.964465 | -1.534857 | -0.482383 |
| H | -3.178479 | -1.127547 | 3.689846 |
| H | 0.767123 | 2.927716 | -3.849839 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 32 |
| 3,+1 | 12 |
| 3,-1 | 41 |
| 3,+3 | 2 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -0.044427 | 1.050337 | -2.441224 | 0.4361414E+07 |
| 2 | 2.262357 | -1.108251 | -1.304621 | 0.4361414E+07 |
| 3 | 1.599203 | -1.117743 | 2.286045 | 0.4361415E+07 |
| 4 | -1.496131 | 0.180085 | 2.418188 | 0.4361414E+07 |
| 5 | -2.513785 | 1.744173 | -0.330550 | 0.4361416E+07 |
| 6 | 1.185573 | -0.322883 | -2.857766 | 0.3189934E+03 |
| 7 | 2.484079 | -1.468528 | 0.589875 | 0.3188071E+03 |
| 8 | 0.094230 | -0.251411 | 3.352733 | 0.3189880E+03 |
| 9 | -2.890634 | 0.417131 | 0.999024 | 0.3189405E+03 |
| 10 | -1.138993 | 2.427034 | -1.472855 | 0.3189428E+03 |
| 11 | 1.009314 | -2.770451 | 2.597884 | 0.3191926E+03 |
| 12 | 2.946681 | -1.052670 | 3.421751 | 0.3192018E+03 |
| 13 | 3.580849 | 0.076313 | -1.493925 | 0.3191912E+03 |
| 14 | 3.010027 | -2.518836 | -2.054832 | 0.3192006E+03 |
| 15 | 1.107881 | 2.558761 | -3.012032 | 0.3187702E+03 |
| 16 | -0.953320 | 1.012283 | -3.954966 | 0.3192518E+03 |
| 17 | -3.033945 | 3.234080 | 0.456181 | 0.3192012E+03 |
| 18 | -3.837529 | 1.441229 | -1.455659 | 0.3192015E+03 |
| 19 | -2.190774 | 1.240758 | 3.648179 | 0.3192516E+03 |
| 20 | -2.538355 | -1.401467 | 3.004591 | 0.3187754E+03 |
| 21 | -0.695344 | 1.634054 | 1.253348 | 0.3187183E+03 |
| 22 | 1.801996 | 0.839467 | 1.789422 | 0.3187094E+03 |
| 23 | 1.088328 | 0.961909 | -0.711809 | 0.3186785E+03 |
| 24 | 1.401209 | 3.312852 | 0.736989 | 0.3187662E+03 |
| 25 | -1.327173 | -0.088167 | -1.359578 | 0.3187180E+03 |
| 26 | -2.141500 | -2.594457 | -0.621134 | 0.3187664E+03 |
| 27 | -0.551916 | -1.071812 | 1.074784 | 0.3186820E+03 |
| 28 | 0.474713 | -2.049270 | -1.109581 | 0.3187084E+03 |
| 29 | 0.949606 | 1.788970 | 0.739603 | 0.1943397E+04 |
| 30 | -0.964465 | -1.534857 | -0.482383 | 0.1943399E+04 |
| 31 | -3.178479 | -1.127547 | 3.689846 | 0.4738638E+00 |
| 32 | 0.767123 | 2.927716 | -3.849839 | 0.4738015E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 33 | -0.331796 | 1.781110 | -0.326484 | 0.1144457E-01 | 0.4572048E-01 | 0.1524526E-02 | 0.8759953E+00 | -0.1334429E+01 | 0.9288868E-02 | -0.7147617E-02 | 0.2141251E-02 |
| 38 | 1.363664 | 0.039999 | -1.560465 | 0.2994701E-01 | 0.1148876E+00 | 0.1381046E-01 | 0.1732191E+01 | -0.1880766E+01 | 0.2743991E-01 | -0.2615791E-01 | 0.1281997E-02 |
| 39 | -1.717003 | -0.212066 | 0.214270 | 0.1139882E-01 | 0.4564033E-01 | 0.1511832E-02 | 0.8716941E+00 | -0.1330677E+01 | 0.9264406E-02 | -0.7118728E-02 | 0.2145677E-02 |
| 41 | 0.868315 | -1.384756 | 0.378157 | 0.9244728E-02 | 0.3833489E-01 | 0.1009461E-02 | 0.7319968E+00 | -0.1295919E+01 | 0.7558357E-02 | -0.5532992E-02 | 0.2025365E-02 |
| 42 | 0.134629 | -0.658029 | -1.703189 | 0.1297772E-01 | 0.5495510E-01 | 0.1955413E-02 | 0.8986751E+00 | -0.1240483E+01 | 0.1121697E-01 | -0.8695157E-02 | 0.2521809E-02 |
| 44 | 0.170497 | -0.782519 | 2.097750 | 0.2961779E-01 | 0.1132855E+00 | 0.1341836E-01 | 0.1724620E+01 | -0.1879568E+01 | 0.2702152E-01 | -0.2572166E-01 | 0.1299858E-02 |
| 46 | 1.738306 | -0.038087 | 0.369793 | 0.9371837E-02 | 0.3900382E-01 | 0.1041551E-02 | 0.7360046E+00 | -0.1292818E+01 | 0.7696762E-02 | -0.5642568E-02 | 0.2054194E-02 |
| 48 | 0.160035 | -0.142624 | -0.053601 | 0.8321802E-02 | 0.3156027E-01 | 0.1098533E-02 | 0.7461647E+00 | -0.2881761E+01 | 0.6241261E-02 | -0.4592453E-02 | 0.1648808E-02 |
| 51 | -1.816521 | 1.192398 | 0.868419 | 0.3311806E-01 | 0.1252193E+00 | 0.1853595E-01 | 0.1879533E+01 | -0.2277844E+01 | 0.3067629E-01 | -0.3004776E-01 | 0.6285334E-03 |
| 52 | -1.453203 | 1.161199 | -1.207192 | 0.3311272E-01 | 0.1250844E+00 | 0.1856904E-01 | 0.1881055E+01 | -0.2296653E+01 | 0.3065117E-01 | -0.3003125E-01 | 0.6199224E-03 |
| 57 | 0.239755 | 0.129709 | 0.403979 | 0.8295022E-02 | 0.3152587E-01 | 0.1073682E-02 | 0.7429769E+00 | -0.2556212E+01 | 0.6230270E-02 | -0.4579072E-02 | 0.1651198E-02 |
| 58 | 0.283835 | 0.637686 | 2.042307 | 0.1293742E-01 | 0.5491310E-01 | 0.1950641E-02 | 0.8947118E+00 | -0.1239294E+01 | 0.1119932E-01 | -0.8670375E-02 | 0.2528950E-02 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 34 | -3.227987 | 1.579925 | -0.937929 | 0.2274914E+00 | 0.8476598E+00 | 0.2808091E+01 | 0.6891807E+01 | 0.1199730E-01 | 0.3846895E+00 | -0.5574640E+00 | -0.1727745E+00 |
| 35 | -1.774260 | 2.091937 | -0.938909 | 0.1556600E+00 | 0.5838741E+00 | 0.1254640E+01 | 0.5316052E+01 | 0.5116533E-01 | 0.2266417E+00 | -0.3073149E+00 | -0.8067319E-01 |
| 36 | -1.893422 | 0.792421 | -0.844276 | 0.4659256E-01 | 0.1743822E+00 | 0.7816184E-01 | 0.2383995E+01 | 0.4650065E-01 | 0.4638563E-01 | -0.4917571E-01 | -0.2790077E-02 |
| 40 | -0.365284 | -1.737165 | -0.742749 | 0.1374055E+00 | 0.7360837E+00 | 0.1625982E+01 | 0.3425253E+01 | 0.1960231E-01 | 0.2277337E+00 | -0.2714464E+00 | -0.4371275E-01 |
| 43 | 0.500359 | -1.088323 | 1.642794 | 0.4056157E-01 | 0.1501878E+00 | 0.5536539E-01 | 0.2197032E+01 | 0.2608049E-01 | 0.3877995E-01 | -0.4001294E-01 | -0.1232993E-02 |
| 47 | 1.681876 | -0.083835 | 2.005304 | 0.1146020E+00 | 0.4760350E+00 | 0.6920917E+00 | 0.3914066E+01 | 0.7102891E-02 | 0.1569738E+00 | -0.1949389E+00 | -0.3796509E-01 |
| 49 | -2.793805 | 2.548421 | 0.094387 | 0.2275793E+00 | 0.8481192E+00 | 0.2811193E+01 | 0.6892511E+01 | 0.1206314E-01 | 0.3849228E+00 | -0.5578158E+00 | -0.1728930E+00 |
| 50 | -2.697500 | 1.037729 | 0.381758 | 0.1546386E+00 | 0.5805888E+00 | 0.1237737E+01 | 0.5287792E+01 | 0.5076014E-01 | 0.2246828E+00 | -0.3042184E+00 | -0.7953562E-01 |
| 53 | -2.222339 | 0.312445 | 1.659472 | 0.1240203E+00 | 0.4814472E+00 | 0.7858008E+00 | 0.4414541E+01 | 0.4931207E-01 | 0.1687982E+00 | -0.2172346E+00 | -0.4843642E-01 |
| 54 | -1.015815 | -0.480205 | 1.697232 | 0.1058894E+00 | 0.4416329E+00 | 0.5884614E+00 | 0.3698048E+01 | 0.6942141E-01 | 0.1416546E+00 | -0.1729010E+00 | -0.3124641E-01 |
| 55 | -0.641171 | -0.056194 | 2.900801 | 0.1614481E+00 | 0.6497919E+00 | 0.1438008E+01 | 0.5076454E+01 | 0.1105677E+00 | 0.2457419E+00 | -0.3290359E+00 | -0.8329396E-01 |
| 56 | -0.703243 | 0.440645 | -1.861378 | 0.1174006E+00 | 0.4460960E+00 | 0.6755115E+00 | 0.4348125E+01 | 0.3810857E-01 | 0.1551694E+00 | -0.1988147E+00 | -0.4364538E-01 |
| 59 | -0.627052 | 1.766586 | -1.919700 | 0.1228117E+00 | 0.4763701E+00 | 0.7679727E+00 | 0.4389365E+01 | 0.4838014E-01 | 0.1665185E+00 | -0.2139444E+00 | -0.4742593E-01 |
| 60 | 0.996721 | 1.447321 | 0.139766 | 0.1292098E+00 | 0.6624012E+00 | 0.1349098E+01 | 0.3435456E+01 | 0.2583150E-01 | 0.2052190E+00 | -0.2448376E+00 | -0.3961866E-01 |
| 61 | 1.294211 | 1.388466 | 1.174000 | 0.1373063E+00 | 0.7352337E+00 | 0.1622433E+01 | 0.3425089E+01 | 0.1969651E-01 | 0.2274657E+00 | -0.2711229E+00 | -0.4365723E-01 |
| 62 | 1.651253 | -0.048775 | -0.978405 | 0.4210879E-01 | 0.1566160E+00 | 0.6099375E-01 | 0.2242495E+01 | 0.2809196E-01 | 0.4073645E-01 | -0.4231889E-01 | -0.1582442E-02 |
| 63 | -2.061464 | -0.641821 | 2.735987 | 0.1327099E+00 | 0.4919542E+00 | 0.8874728E+00 | 0.4836459E+01 | 0.1188881E+00 | 0.1811306E+00 | -0.2392726E+00 | -0.5814201E-01 |
| 64 | -1.562546 | 1.680042 | 0.473323 | 0.4654996E-01 | 0.1740344E+00 | 0.7790273E-01 | 0.2385120E+01 | 0.4640022E-01 | 0.4630128E-01 | -0.4909394E-01 | -0.2792669E-02 |
| 65 | 0.798382 | -0.662682 | 2.834153 | 0.1140203E+00 | 0.4234523E+00 | 0.6312451E+00 | 0.4362938E+01 | 0.1047953E-01 | 0.1475544E+00 | -0.1892457E+00 | -0.4169132E-01 |
| 66 | 0.615976 | 0.317061 | -2.645795 | 0.1633316E+00 | 0.6566776E+00 | 0.1473358E+01 | 0.5121272E+01 | 0.1116263E+00 | 0.2495723E+00 | -0.3349752E+00 | -0.8540290E-01 |
| 67 | 0.241625 | -0.046276 | 0.165374 | 0.8370523E-02 | 0.3127046E-01 | 0.1312558E-02 | 0.7604427E+00 | 0.3215717E+01 | 0.6202552E-02 | -0.4587488E-02 | 0.1615064E-02 |
| 68 | 1.303891 | -1.580578 | -1.190499 | 0.1145472E+00 | 0.4755513E+00 | 0.6910576E+00 | 0.3914924E+01 | 0.7444116E-02 | 0.1568314E+00 | -0.1947749E+00 | -0.3794352E-01 |
| 69 | 2.054799 | -1.295476 | 1.376518 | 0.1389080E+00 | 0.5583122E+00 | 0.1042254E+01 | 0.4598487E+01 | 0.3292643E-01 | 0.2000267E+00 | -0.2604753E+00 | -0.6044862E-01 |
| 70 | 1.690155 | -0.684961 | -2.111020 | 0.1115985E+00 | 0.4144376E+00 | 0.6013526E+00 | 0.4301150E+01 | 0.9771902E-02 | 0.1433462E+00 | -0.1830830E+00 | -0.3973680E-01 |
| 71 | 2.325904 | -1.082393 | 2.899416 | 0.2278035E+00 | 0.8359996E+00 | 0.2783815E+01 | 0.7003917E+01 | 0.2309552E-01 | 0.3833030E+00 | -0.5576060E+00 | -0.1743030E+00 |
| 72 | 2.967237 | -0.465443 | -1.406685 | 0.2160538E+00 | 0.8627071E+00 | 0.2641312E+01 | 0.6213739E+01 | 0.2603848E-01 | 0.3671444E+00 | -0.5186119E+00 | -0.1514676E+00 |
| 73 | -1.869808 | 0.750632 | 3.081276 | 0.2245242E+00 | 0.9232697E+00 | 0.2950498E+01 | 0.6190462E+01 | 0.4195327E-02 | 0.3920227E+00 | -0.5532280E+00 | -0.1612053E+00 |
| 74 | -0.798278 | -1.334380 | 0.158639 | 0.1292360E+00 | 0.6626872E+00 | 0.1349875E+01 | 0.3435135E+01 | 0.2496212E-01 | 0.2052987E+00 | -0.2449256E+00 | -0.3962690E-01 |
| 75 | -1.102087 | -0.936806 | -0.839062 | 0.1129729E+00 | 0.5259156E+00 | 0.8873513E+00 | 0.3459294E+01 | 0.2158918E-01 | 0.1634566E+00 | -0.1954343E+00 | -0.3197772E-01 |
| 76 | 2.665443 | -1.869167 | -1.710116 | 0.2274793E+00 | 0.8367354E+00 | 0.2780145E+01 | 0.6981168E+01 | 0.2346527E-01 | 0.3828472E+00 | -0.5565105E+00 | -0.1736633E+00 |
| 77 | 2.364865 | -1.289023 | -0.294841 | 0.1402425E+00 | 0.5641258E+00 | 0.1065164E+01 | 0.4624202E+01 | 0.3369528E-01 | 0.2027139E+00 | -0.2643965E+00 | -0.6168250E-01 |
| 78 | -3.029920 | -1.187603 | 3.531711 | 0.3400297E+00 | -0.1699510E+01 | 0.6282235E+01 | -0.6716621E+01 | 0.5183822E-02 | 0.1923718E+00 | -0.8096211E+00 | -0.6172493E+00 |
| 79 | 0.275838 | 1.712984 | 0.949503 | 0.1129741E+00 | 0.5261334E+00 | 0.8878592E+00 | 0.3457924E+01 | 0.2140440E-01 | 0.1634943E+00 | -0.1954552E+00 | -0.3196093E-01 |
| 80 | 0.542854 | 1.021478 | -1.521976 | 0.1047960E+00 | 0.4363799E+00 | 0.5739762E+00 | 0.3678379E+01 | 0.6965933E-01 | 0.1396121E+00 | -0.1701292E+00 | -0.3051711E-01 |
| 81 | -1.457362 | -1.975335 | -0.539443 | 0.1620975E+00 | 0.9709843E+00 | 0.2508073E+01 | 0.3420016E+01 | 0.1540359E-02 | 0.3001966E+00 | -0.3576472E+00 | -0.5745054E-01 |
| 82 | 1.136155 | 2.425567 | 0.737004 | 0.1622336E+00 | 0.9727504E+00 | 0.2515949E+01 | 0.3418584E+01 | 0.1737910E-02 | 0.3006846E+00 | -0.3581816E+00 | -0.5749702E-01 |
| 83 | 0.547785 | 1.854023 | -2.755911 | 0.1328783E+00 | 0.4924986E+00 | 0.8900946E+00 | 0.4841331E+01 | 0.1170277E+00 | 0.1814310E+00 | -0.2397373E+00 | -0.5830632E-01 |
| 84 | -1.056370 | 0.933516 | 1.800828 | 0.1173606E+00 | 0.4460239E+00 | 0.6751156E+00 | 0.4346359E+01 | 0.3898587E-01 | 0.1551115E+00 | -0.1987170E+00 | -0.4360551E-01 |
| 85 | 1.275335 | -2.005386 | 2.451725 | 0.2161531E+00 | 0.8637792E+00 | 0.2645608E+01 | 0.6210782E+01 | 0.2600851E-01 | 0.3674942E+00 | -0.5190436E+00 | -0.1515494E+00 |
| 86 | 0.843254 | 2.840504 | -3.656806 | 0.3400226E+00 | -0.1700065E+01 | 0.6284168E+01 | -0.6714198E+01 | 0.5274420E-02 | 0.1922630E+00 | -0.8095421E+00 | -0.6172791E+00 |
| 87 | -0.533257 | 1.029599 | -3.256752 | 0.2247833E+00 | 0.9229771E+00 | 0.2954497E+01 | 0.6204342E+01 | 0.4010983E-02 | 0.3924323E+00 | -0.5541202E+00 | -0.1616880E+00 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 37 | -0.395294 | 0.374503 | 0.060826 | 0.6773380E-02 | 0.2865060E-01 | 0.3271248E-03 | 0.5832057E+00 | -0.6228966E+00 | 0.5471317E-02 | -0.3779983E-02 | 0.1691334E-02 |
| 45 | 0.915612 | -0.467607 | 0.306754 | 0.6199136E-02 | 0.2255211E-01 | 0.2325772E-03 | 0.6392115E+00 | -0.6953010E+00 | 0.4359334E-02 | -0.3080640E-02 | 0.1278694E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 66 | 1 | 2 | 1.890011 | 1.890481 | 24 |
| 2 | 59 | 1 | 10 | 2.007762 | 2.008169 | 25 |
| 3 | 83 | 1 | 15 | 1.982165 | 1.982967 | 23 |
| 4 | 87 | 1 | 16 | 1.766055 | 1.766059 | 20 |
| 5 | 80 | 1 | 23 | 2.069258 | 2.069895 | 25 |
| 6 | 56 | 1 | 26 | 2.027705 | 2.028409 | 24 |
| 7 | 70 | 2 | 3 | 2.046589 | 2.046914 | 24 |
| 8 | 77 | 3 | 4 | 1.941153 | 1.941628 | 23 |
| 9 | 72 | 3 | 13 | 1.782540 | 1.782680 | 23 |
| 10 | 76 | 3 | 14 | 1.763966 | 1.763983 | 21 |
| 11 | 62 | 3 | 23 | 2.452617 | 2.453311 | 27 |
| 12 | 68 | 3 | 30 | 2.029589 | 2.030742 | 27 |
| 13 | 69 | 4 | 5 | 1.945006 | 1.945479 | 23 |
| 14 | 65 | 5 | 6 | 2.037964 | 2.038292 | 24 |
| 15 | 85 | 5 | 11 | 1.782318 | 1.782456 | 23 |
| 16 | 71 | 5 | 12 | 1.763451 | 1.763475 | 24 |
| 17 | 47 | 5 | 22 | 2.029392 | 2.030542 | 25 |
| 18 | 43 | 5 | 29 | 2.469124 | 2.469796 | 29 |
| 19 | 55 | 6 | 7 | 1.894416 | 1.894874 | 23 |
| 20 | 53 | 7 | 8 | 2.003710 | 2.004119 | 24 |
| 21 | 73 | 7 | 19 | 1.766475 | 1.766485 | 21 |
| 22 | 63 | 7 | 20 | 1.982776 | 1.983560 | 25 |
| 23 | 84 | 7 | 21 | 2.027842 | 2.028551 | 25 |
| 24 | 54 | 7 | 29 | 2.064830 | 2.065466 | 25 |
| 25 | 50 | 8 | 9 | 1.915939 | 1.916358 | 23 |
| 26 | 35 | 9 | 10 | 1.913430 | 1.913893 | 26 |
| 27 | 49 | 9 | 17 | 1.763330 | 1.763353 | 23 |
| 28 | 34 | 9 | 18 | 1.763503 | 1.763517 | 21 |
| 29 | 64 | 9 | 21 | 2.414039 | 2.414574 | 27 |
| 30 | 36 | 9 | 26 | 2.413383 | 2.413919 | 27 |
| 31 | 86 | 15 | 32 | 0.976813 | 0.976951 | 17 |
| 32 | 78 | 20 | 31 | 0.976916 | 0.977055 | 19 |
| 33 | 79 | 21 | 25 | 1.730258 | 1.730615 | 23 |
| 34 | 61 | 22 | 25 | 1.652345 | 1.652554 | 21 |
| 35 | 60 | 23 | 25 | 1.676267 | 1.676466 | 22 |
| 36 | 67 | 23 | 29 | 3.165176 | 3.168233 | 33 |
| 37 | 82 | 24 | 25 | 1.589392 | 1.589413 | 20 |
| 38 | 75 | 26 | 28 | 1.730300 | 1.730628 | 21 |
| 39 | 81 | 27 | 28 | 1.589784 | 1.589798 | 19 |
| 40 | 74 | 28 | 29 | 1.676120 | 1.676325 | 21 |
| 41 | 40 | 28 | 30 | 1.652038 | 1.652255 | 23 |
Timing
| Factor | |
|---|---|
| Cpu | 9855.70 |
| System | 282.27 |
| Elapsed | 10397.79 |
Report data
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