GENERAL INFO
| Title: | /AsMoW As02Mo00W05O23-2H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115942 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2As2O23W5 |
| 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: | -4 |
| 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 | 0.53 |
| System | 0.04 |
| Elapsed | 2.19 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.01 |
| System | 0.05 |
| Elapsed | 1.85 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.69 |
| System | 0.04 |
| Elapsed | 2.13 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.82 |
| System | 0.04 |
| Elapsed | 2.96 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -215.9149 | eV |
| Kinetic Energy | 243.5266 | eV |
| Coulomb (Steric+OrbInt) Energy | -24.8809 | eV |
| XC Energy | -237.9351 | eV |
| Solvation | -23.3670 | eV |
| Total Bonding Energy | -258.5712 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000036131 |
| Orthogonalized Fragments: | 0.00032019052781 |
| SCF: | 0.00019659576204 |
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 |
|---|---|---|---|
| -3.08385555 | -0.36504987 | -3.11164660 | 4.39610862 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -21.15772570 | 25.94105729 | -21.08392440 | -4.28050147 | -12.87005171 | 25.43822716 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 2.609752 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 47.668 | 38.599 | 138.508 | 224.775 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 82.167 | 83.945 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 127.179 | 133.141 | |
| G (kJ.mol-1 // kcal.mol-1) | -24875 // -5945.3 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| W | -0.041888 | 1.116072 | -2.527312 |
| W | 2.309699 | -1.049549 | -1.318149 |
| W | 1.565816 | -1.184661 | 2.291213 |
| W | -1.568758 | 0.165183 | 2.497462 |
| W | -2.539047 | 1.752356 | -0.330794 |
| O | 1.177984 | -0.304541 | -2.810976 |
| O | 2.412502 | -1.422979 | 0.573421 |
| O | 0.090068 | -0.259613 | 3.305747 |
| O | -2.859530 | 0.429634 | 1.036334 |
| O | -1.139687 | 2.383731 | -1.499669 |
| O | 1.031703 | -2.831229 | 2.596351 |
| O | 2.911151 | -1.068139 | 3.402325 |
| O | 3.645585 | 0.081986 | -1.474936 |
| O | 3.003246 | -2.474959 | -2.056944 |
| O | 1.133490 | 2.558819 | -3.032016 |
| O | -0.947466 | 0.991918 | -4.006535 |
| O | -3.029718 | 3.251512 | 0.423904 |
| O | -3.866546 | 1.420285 | -1.419616 |
| O | -2.179151 | 1.264848 | 3.698379 |
| O | -2.527247 | -1.415139 | 3.046599 |
| O | -0.728201 | 1.694605 | 1.303791 |
| O | 1.924448 | 0.947466 | 1.890194 |
| O | 1.092312 | 0.921800 | -0.700833 |
| O | 1.393636 | 3.450391 | 0.642016 |
| O | -1.378716 | -0.096586 | -1.426302 |
| O | -2.288649 | -2.630360 | -0.547193 |
| O | -0.504576 | -1.057093 | 1.073252 |
| O | 0.454228 | -2.223943 | -1.190472 |
| As | 0.982563 | 1.849729 | 0.788163 |
| As | -0.989425 | -1.598467 | -0.527270 |
| H | -3.195441 | -1.256568 | 3.743014 |
| H | 0.922115 | 2.962292 | -3.897546 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 32 |
| 3,-1 | 41 |
| 3,+1 | 14 |
| 3,+3 | 4 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -0.041888 | 1.116072 | -2.527312 | 0.4361414E+07 |
| 2 | 2.309699 | -1.049549 | -1.318149 | 0.4361415E+07 |
| 3 | 1.565816 | -1.184661 | 2.291213 | 0.4361415E+07 |
| 4 | -1.568758 | 0.165183 | 2.497462 | 0.4361414E+07 |
| 5 | -2.539047 | 1.752356 | -0.330794 | 0.4361416E+07 |
| 6 | 1.177984 | -0.304541 | -2.810976 | 0.3189862E+03 |
| 7 | 2.412502 | -1.422979 | 0.573421 | 0.3187935E+03 |
| 8 | 0.090068 | -0.259613 | 3.305747 | 0.3189857E+03 |
| 9 | -2.859530 | 0.429634 | 1.036334 | 0.3189324E+03 |
| 10 | -1.139687 | 2.383731 | -1.499669 | 0.3189320E+03 |
| 11 | 1.031703 | -2.831229 | 2.596351 | 0.3192707E+03 |
| 12 | 2.911151 | -1.068139 | 3.402325 | 0.3192783E+03 |
| 13 | 3.645585 | 0.081986 | -1.474936 | 0.3192705E+03 |
| 14 | 3.003246 | -2.474959 | -2.056944 | 0.3192781E+03 |
| 15 | 1.133490 | 2.558819 | -3.032016 | 0.3187468E+03 |
| 16 | -0.947466 | 0.991918 | -4.006535 | 0.3193542E+03 |
| 17 | -3.029718 | 3.251512 | 0.423904 | 0.3192752E+03 |
| 18 | -3.866546 | 1.420285 | -1.419616 | 0.3192751E+03 |
| 19 | -2.179151 | 1.264848 | 3.698379 | 0.3193538E+03 |
| 20 | -2.527247 | -1.415139 | 3.046599 | 0.3187462E+03 |
| 21 | -0.728201 | 1.694605 | 1.303791 | 0.3189737E+03 |
| 22 | 1.924448 | 0.947466 | 1.890194 | 0.3190902E+03 |
| 23 | 1.092312 | 0.921800 | -0.700833 | 0.3189388E+03 |
| 24 | 1.393636 | 3.450391 | 0.642016 | 0.3192420E+03 |
| 25 | -1.378716 | -0.096586 | -1.426302 | 0.3189742E+03 |
| 26 | -2.288649 | -2.630360 | -0.547193 | 0.3192412E+03 |
| 27 | -0.504576 | -1.057093 | 1.073252 | 0.3189405E+03 |
| 28 | 0.454228 | -2.223943 | -1.190472 | 0.3190908E+03 |
| 29 | 0.982563 | 1.849729 | 0.788163 | 0.4276102E+05 |
| 30 | -0.989425 | -1.598467 | -0.527270 | 0.4276102E+05 |
| 31 | -3.195441 | -1.256568 | 3.743014 | 0.4635161E+00 |
| 32 | 0.922115 | 2.962292 | -3.897546 | 0.4635138E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 33 | -1.929592 | 0.787568 | -0.871733 | 0.4318251E-01 | 0.1630276E+00 | 0.6645731E-01 | 0.2246631E+01 | 0.5661942E-01 | 0.4243223E-01 | -0.4410754E-01 | -0.1675318E-02 |
| 34 | -3.043529 | -1.288800 | 3.585604 | 0.3362528E+00 | -0.1752559E+01 | 0.6375984E+01 | -0.6393180E+01 | 0.1699263E-02 | 0.1747579E+00 | -0.7876556E+00 | -0.6128977E+00 |
| 38 | -2.238406 | 0.316023 | 1.712232 | 0.1352870E+00 | 0.5231199E+00 | 0.9467787E+00 | 0.4696473E+01 | 0.4866262E-01 | 0.1895541E+00 | -0.2483282E+00 | -0.5877410E-01 |
| 44 | -1.896747 | 0.760403 | 3.145685 | 0.2418348E+00 | 0.9545166E+00 | 0.3355673E+01 | 0.6776848E+01 | 0.4804464E-02 | 0.4286117E+00 | -0.6185942E+00 | -0.1899825E+00 |
| 47 | -1.584791 | 1.713794 | 0.493928 | 0.4339334E-01 | 0.1639725E+00 | 0.6730971E-01 | 0.2251890E+01 | 0.5552689E-01 | 0.4271409E-01 | -0.4443505E-01 | -0.1720963E-02 |
| 48 | -1.788139 | 2.070949 | -0.952495 | 0.1482138E+00 | 0.5648775E+00 | 0.1144825E+01 | 0.5063762E+01 | 0.4700740E-01 | 0.2133298E+00 | -0.2854402E+00 | -0.7211042E-01 |
| 50 | -2.093646 | -0.657990 | 2.801579 | 0.1503828E+00 | 0.5690340E+00 | 0.1192425E+01 | 0.5149977E+01 | 0.1277693E+00 | 0.2169437E+00 | -0.2916288E+00 | -0.7468516E-01 |
| 51 | -1.165965 | -0.873597 | -0.958309 | 0.1492641E+00 | 0.3458675E+00 | 0.7084636E+00 | 0.8368143E+01 | 0.2118218E-01 | 0.1782391E+00 | -0.2700114E+00 | -0.9177225E-01 |
| 52 | -1.032842 | -0.475818 | 1.732137 | 0.8362946E-01 | 0.3468800E+00 | 0.3458856E+00 | 0.3177113E+01 | 0.5233246E-01 | 0.1037332E+00 | -0.1207464E+00 | -0.1701321E-01 |
| 53 | -0.676680 | -0.068759 | 2.909233 | 0.1615011E+00 | 0.6454880E+00 | 0.1425802E+01 | 0.5113096E+01 | 0.9710248E-01 | 0.2450998E+00 | -0.3288275E+00 | -0.8372775E-01 |
| 54 | 0.778362 | -0.695632 | 2.810003 | 0.1199332E+00 | 0.4507473E+00 | 0.7151706E+00 | 0.4459086E+01 | 0.1509361E-01 | 0.1588713E+00 | -0.2050557E+00 | -0.4618444E-01 |
| 55 | -0.760547 | -1.332057 | 0.241581 | 0.1613056E+00 | 0.3995766E+00 | 0.9026532E+00 | 0.8243193E+01 | 0.2608804E-01 | 0.2038372E+00 | -0.3077803E+00 | -0.1039431E+00 |
| 56 | -0.531577 | 1.047003 | -3.325677 | 0.2419199E+00 | 0.9545000E+00 | 0.3357412E+01 | 0.6780940E+01 | 0.4941888E-02 | 0.4287670E+00 | -0.6189090E+00 | -0.1901420E+00 |
| 57 | -1.100747 | 0.948667 | 1.868672 | 0.9404024E-01 | 0.3596558E+00 | 0.4138793E+00 | 0.3726053E+01 | 0.3046396E-01 | 0.1157800E+00 | -0.1416460E+00 | -0.2586604E-01 |
| 58 | -0.630416 | 1.772289 | -1.970420 | 0.1355199E+00 | 0.5240487E+00 | 0.9503820E+00 | 0.4701608E+01 | 0.4900130E-01 | 0.1900028E+00 | -0.2489934E+00 | -0.5899060E-01 |
| 61 | 0.272165 | -0.055665 | 0.179471 | 0.9411991E-02 | 0.3414003E-01 | 0.1744923E-02 | 0.8468733E+00 | 0.1587020E+01 | 0.6894684E-02 | -0.5254360E-02 | 0.1640324E-02 |
| 62 | -0.716714 | 0.464419 | -1.937284 | 0.9408742E-01 | 0.3596844E+00 | 0.4142204E+00 | 0.3728873E+01 | 0.3036470E-01 | 0.1158314E+00 | -0.1417418E+00 | -0.2591035E-01 |
| 63 | -0.289111 | -1.891971 | -0.847280 | 0.1820823E+00 | 0.4792486E+00 | 0.1230903E+01 | 0.8410697E+01 | 0.2385665E-01 | 0.2478254E+00 | -0.3758386E+00 | -0.1280132E+00 |
| 65 | 0.539870 | 1.036902 | -1.557651 | 0.8340621E-01 | 0.3457536E+00 | 0.3435867E+00 | 0.3173295E+01 | 0.5144957E-01 | 0.1033413E+00 | -0.1202443E+00 | -0.1690296E-01 |
| 66 | 0.504765 | -1.118395 | 1.635349 | 0.4568393E-01 | 0.1787730E+00 | 0.7941283E-01 | 0.2250351E+01 | 0.1637092E-02 | 0.4655808E-01 | -0.4842292E-01 | -0.1864835E-02 |
| 67 | 0.565454 | 1.887113 | -2.814098 | 0.1503877E+00 | 0.5689811E+00 | 0.1192340E+01 | 0.5150737E+01 | 0.1281070E+00 | 0.2169415E+00 | -0.2916377E+00 | -0.7469623E-01 |
| 68 | 0.161954 | 1.764359 | 1.037136 | 0.1491679E+00 | 0.3453106E+00 | 0.7068255E+00 | 0.8372638E+01 | 0.2120057E-01 | 0.1780168E+00 | -0.2697060E+00 | -0.9168915E-01 |
| 70 | 1.028268 | 1.404789 | 0.070895 | 0.1612634E+00 | 0.3994691E+00 | 0.9021183E+00 | 0.8241817E+01 | 0.2623360E-01 | 0.2037595E+00 | -0.3076517E+00 | -0.1038922E+00 |
| 71 | 1.431113 | 1.407518 | 1.319501 | 0.1820164E+00 | 0.4789668E+00 | 0.1229547E+01 | 0.8410564E+01 | 0.2404893E-01 | 0.2476770E+00 | -0.3756123E+00 | -0.1279353E+00 |
| 72 | 1.181399 | 2.629108 | 0.715938 | 0.2027158E+00 | 0.5591719E+00 | 0.1582799E+01 | 0.8620790E+01 | 0.2736271E-02 | 0.2940496E+00 | -0.4483063E+00 | -0.1542567E+00 |
| 73 | 1.704211 | -0.646375 | -2.092446 | 0.1198465E+00 | 0.4502095E+00 | 0.7136604E+00 | 0.4459032E+01 | 0.1517307E-01 | 0.1586807E+00 | -0.2048090E+00 | -0.4612831E-01 |
| 76 | 1.720150 | -0.067316 | 2.053004 | 0.7608371E-01 | 0.3033804E+00 | 0.2656317E+00 | 0.3102976E+01 | 0.1125447E-01 | 0.8978766E-01 | -0.1037302E+00 | -0.1394256E-01 |
| 77 | 1.677143 | -0.034094 | -0.971501 | 0.4646876E-01 | 0.1824742E+00 | 0.8306135E-01 | 0.2268194E+01 | 0.2628981E-02 | 0.4765765E-01 | -0.4969675E-01 | -0.2039102E-02 |
| 78 | 1.274587 | -2.072296 | 2.455161 | 0.2309308E+00 | 0.8912697E+00 | 0.2971454E+01 | 0.6720588E+01 | 0.2193025E-01 | 0.3981223E+00 | -0.5734272E+00 | -0.1753049E+00 |
| 79 | 1.317268 | -1.630553 | -1.233027 | 0.7596408E-01 | 0.3028779E+00 | 0.2646617E+00 | 0.3099984E+01 | 0.1139077E-01 | 0.8960118E-01 | -0.1034829E+00 | -0.1388170E-01 |
| 80 | 2.002594 | -1.301020 | 1.369906 | 0.1432190E+00 | 0.5856496E+00 | 0.1133297E+01 | 0.4612927E+01 | 0.2400774E-01 | 0.2101732E+00 | -0.2739340E+00 | -0.6376081E-01 |
| 81 | 2.683981 | -1.819842 | -1.718017 | 0.2367499E+00 | 0.8709292E+00 | 0.3026882E+01 | 0.7168803E+01 | 0.2062662E-01 | 0.4053015E+00 | -0.5928708E+00 | -0.1875692E+00 |
| 82 | 2.348032 | -1.239320 | -0.309945 | 0.1428836E+00 | 0.5842479E+00 | 0.1127568E+01 | 0.4605958E+01 | 0.2377548E-01 | 0.2095005E+00 | -0.2729391E+00 | -0.6343855E-01 |
| 83 | 2.292529 | -1.121192 | 2.892151 | 0.2368576E+00 | 0.8704131E+00 | 0.3027584E+01 | 0.7178494E+01 | 0.2037100E-01 | 0.4054128E+00 | -0.5932224E+00 | -0.1878095E+00 |
| 84 | -3.256747 | 1.572539 | -0.919388 | 0.2366365E+00 | 0.8741993E+00 | 0.3033922E+01 | 0.7136286E+01 | 0.1465249E-01 | 0.4056389E+00 | -0.5927280E+00 | -0.1870891E+00 |
| 85 | -2.804073 | 2.562985 | 0.077209 | 0.2366841E+00 | 0.8741249E+00 | 0.3034756E+01 | 0.7139285E+01 | 0.1462523E-01 | 0.4057136E+00 | -0.5928960E+00 | -0.1871824E+00 |
| 86 | -2.691719 | 1.050309 | 0.400847 | 0.1483920E+00 | 0.5655289E+00 | 0.1147703E+01 | 0.5068066E+01 | 0.4739844E-01 | 0.2136772E+00 | -0.2859722E+00 | -0.7229500E-01 |
| 87 | -1.622792 | -2.099518 | -0.536259 | 0.2026206E+00 | 0.5587511E+00 | 0.1580762E+01 | 0.8620532E+01 | 0.2747535E-02 | 0.2938223E+00 | -0.4479569E+00 | -0.1541346E+00 |
| 89 | 0.613224 | 0.358187 | -2.657091 | 0.1614291E+00 | 0.6445886E+00 | 0.1423308E+01 | 0.5116428E+01 | 0.9688844E-01 | 0.2448477E+00 | -0.3285483E+00 | -0.8370058E-01 |
| 90 | 3.028472 | -0.436576 | -1.402950 | 0.2309332E+00 | 0.8913793E+00 | 0.2971727E+01 | 0.6719876E+01 | 0.2196321E-01 | 0.3981448E+00 | -0.5734447E+00 | -0.1753000E+00 |
| 91 | 0.967029 | 2.868756 | -3.702286 | 0.3362554E+00 | -0.1752563E+01 | 0.6375858E+01 | -0.6393249E+01 | 0.1708339E-02 | 0.1747633E+00 | -0.7876675E+00 | -0.6129042E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 35 | -0.313102 | 1.870771 | -0.309149 | 0.1111265E-01 | 0.4224842E-01 | 0.1491044E-02 | 0.9026066E+00 | -0.1473906E+01 | 0.8630307E-02 | -0.6698510E-02 | 0.1931797E-02 |
| 36 | 0.323644 | 0.704426 | 2.077382 | 0.1147240E-01 | 0.4760513E-01 | 0.1517201E-02 | 0.8447277E+00 | -0.1271841E+01 | 0.9609746E-02 | -0.7318209E-02 | 0.2291537E-02 |
| 37 | -1.783478 | -0.274438 | 0.189423 | 0.1104890E-01 | 0.4202027E-01 | 0.1467519E-02 | 0.8988473E+00 | -0.1467419E+01 | 0.8577120E-02 | -0.6649173E-02 | 0.1927947E-02 |
| 39 | -1.817428 | 1.243447 | 0.876447 | 0.3207135E-01 | 0.1240027E+00 | 0.1832019E-01 | 0.1799053E+01 | -0.2325329E+01 | 0.2996243E-01 | -0.2892419E-01 | 0.1038248E-02 |
| 40 | 0.833774 | -1.420161 | 0.251869 | 0.9406462E-02 | 0.3877297E-01 | 0.1032738E-02 | 0.7449513E+00 | -0.1295077E+01 | 0.7665661E-02 | -0.5638079E-02 | 0.2027582E-02 |
| 41 | 0.337693 | -0.464185 | -0.981552 | 0.9614194E-02 | 0.3517373E-01 | 0.7948971E-03 | 0.8516273E+00 | -0.1083695E+01 | 0.7110409E-02 | -0.5427386E-02 | 0.1683023E-02 |
| 42 | 0.123852 | -0.199638 | -0.190847 | 0.9109756E-02 | 0.3296411E-01 | 0.1140886E-02 | 0.8306468E+00 | -0.2147719E+01 | 0.6634916E-02 | -0.5028804E-02 | 0.1606112E-02 |
| 43 | 0.101659 | -0.728655 | -1.736076 | 0.1146178E-01 | 0.4756593E-01 | 0.1513521E-02 | 0.8441189E+00 | -0.1271122E+01 | 0.9600626E-02 | -0.7309769E-02 | 0.2290857E-02 |
| 45 | -1.505761 | 1.133839 | -1.216852 | 0.3201010E-01 | 0.1237240E+00 | 0.1820981E-01 | 0.1797370E+01 | -0.2317297E+01 | 0.2988641E-01 | -0.2884182E-01 | 0.1044594E-02 |
| 46 | 0.247752 | 0.205672 | 0.526837 | 0.9086160E-02 | 0.3290479E-01 | 0.1128806E-02 | 0.8285551E+00 | -0.2103891E+01 | 0.6620107E-02 | -0.5014018E-02 | 0.1606089E-02 |
| 59 | 0.142149 | -0.793286 | 2.094556 | 0.3192265E-01 | 0.1269810E+00 | 0.1838038E-01 | 0.1743301E+01 | -0.2147949E+01 | 0.3038710E-01 | -0.2902894E-01 | 0.1358160E-02 |
| 74 | 1.721623 | 0.028705 | 0.482458 | 0.9441858E-02 | 0.3896533E-01 | 0.1042185E-02 | 0.7459285E+00 | -0.1294385E+01 | 0.7705279E-02 | -0.5669224E-02 | 0.2036055E-02 |
| 75 | 1.362689 | 0.075063 | -1.558668 | 0.3215794E-01 | 0.1281593E+00 | 0.1879343E-01 | 0.1748544E+01 | -0.2162814E+01 | 0.3069707E-01 | -0.2935430E-01 | 0.1342766E-02 |
| 88 | 0.358316 | 0.261082 | 1.417211 | 0.9565197E-02 | 0.3530521E-01 | 0.7434229E-03 | 0.8412614E+00 | -0.1007984E+01 | 0.7121739E-02 | -0.5417176E-02 | 0.1704563E-02 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 49 | -0.533148 | 0.464303 | 0.034578 | 0.6160726E-02 | 0.2461915E-01 | 0.2514411E-03 | 0.5795087E+00 | -0.3370043E+00 | 0.4697650E-02 | -0.3240513E-02 | 0.1457137E-02 |
| 60 | 0.355714 | 0.262510 | 1.426588 | 0.9565193E-02 | 0.3538420E-01 | 0.7347989E-03 | 0.8393825E+00 | -0.9920339E+00 | 0.7134904E-02 | -0.5423757E-02 | 0.1711147E-02 |
| 64 | 0.338957 | -0.462492 | -1.083320 | 0.9609016E-02 | 0.3597540E-01 | 0.7040154E-03 | 0.8319024E+00 | -0.9183821E+00 | 0.7242901E-02 | -0.5491952E-02 | 0.1750949E-02 |
| 69 | 0.930285 | -0.415039 | 0.357972 | 0.6800536E-02 | 0.2541495E-01 | 0.3429510E-03 | 0.6618545E+00 | -0.9879714E+00 | 0.4936700E-02 | -0.3519662E-02 | 0.1417038E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 89 | 1 | 2 | 1.893858 | 1.894551 | 23 |
| 2 | 58 | 1 | 10 | 1.966766 | 1.967409 | 27 |
| 3 | 67 | 1 | 15 | 1.928149 | 1.929132 | 27 |
| 4 | 56 | 1 | 16 | 1.738847 | 1.738874 | 24 |
| 5 | 65 | 1 | 23 | 2.158744 | 2.160444 | 26 |
| 6 | 62 | 1 | 26 | 2.114207 | 2.116101 | 26 |
| 7 | 73 | 2 | 3 | 2.016023 | 2.016447 | 25 |
| 8 | 82 | 3 | 4 | 1.930817 | 1.931277 | 23 |
| 9 | 90 | 3 | 13 | 1.757710 | 1.757737 | 23 |
| 10 | 81 | 3 | 14 | 1.748891 | 1.748915 | 24 |
| 11 | 77 | 3 | 23 | 2.397775 | 2.399679 | 27 |
| 12 | 79 | 3 | 30 | 2.199608 | 2.202388 | 27 |
| 13 | 80 | 4 | 5 | 1.929892 | 1.930392 | 24 |
| 14 | 54 | 5 | 6 | 2.015645 | 2.016073 | 28 |
| 15 | 78 | 5 | 11 | 1.757717 | 1.757745 | 23 |
| 16 | 83 | 5 | 12 | 1.748735 | 1.748761 | 23 |
| 17 | 76 | 5 | 22 | 2.198954 | 2.201729 | 26 |
| 18 | 66 | 5 | 29 | 2.405457 | 2.407402 | 27 |
| 19 | 53 | 6 | 7 | 1.893536 | 1.894255 | 28 |
| 20 | 38 | 7 | 8 | 1.967466 | 1.968110 | 25 |
| 21 | 44 | 7 | 19 | 1.738978 | 1.738998 | 25 |
| 22 | 50 | 7 | 20 | 1.928126 | 1.929124 | 24 |
| 23 | 57 | 7 | 21 | 2.114360 | 2.116257 | 29 |
| 24 | 52 | 7 | 29 | 2.157503 | 2.159210 | 29 |
| 25 | 86 | 8 | 9 | 1.929079 | 1.929535 | 23 |
| 26 | 48 | 9 | 10 | 1.929537 | 1.930035 | 25 |
| 27 | 85 | 9 | 17 | 1.748655 | 1.748680 | 23 |
| 28 | 84 | 9 | 18 | 1.748730 | 1.748752 | 22 |
| 29 | 47 | 9 | 21 | 2.440157 | 2.441533 | 27 |
| 30 | 33 | 9 | 26 | 2.442354 | 2.443730 | 27 |
| 31 | 91 | 15 | 32 | 0.978065 | 0.978260 | 17 |
| 32 | 34 | 20 | 31 | 0.978070 | 0.978269 | 20 |
| 33 | 68 | 21 | 25 | 1.793502 | 1.793755 | 23 |
| 34 | 71 | 22 | 25 | 1.707541 | 1.707689 | 24 |
| 35 | 70 | 23 | 25 | 1.757898 | 1.758025 | 23 |
| 36 | 61 | 23 | 29 | 3.100556 | 3.102939 | 33 |
| 37 | 72 | 24 | 25 | 1.659053 | 1.659066 | 22 |
| 38 | 51 | 26 | 28 | 1.793167 | 1.793423 | 24 |
| 39 | 87 | 27 | 28 | 1.659272 | 1.659281 | 21 |
| 40 | 55 | 28 | 29 | 1.757792 | 1.757925 | 25 |
| 41 | 63 | 28 | 30 | 1.707394 | 1.707544 | 24 |
Timing
| Factor | |
|---|---|
| Cpu | 42119.90 |
| System | 135.25 |
| Elapsed | 42488.21 |
Report data
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