GENERAL INFO
| Title: | /PMoW P01Mo01W08O34-1H-iso-1 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115173 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HMoO34PW8 |
| 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: | -8 |
| 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 | 0.35 |
| System | 0.02 |
| Elapsed | 0.42 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.60 |
| System | 0.01 |
| Elapsed | 0.65 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.74 |
| System | 0.03 |
| 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 | -315.2918 | eV |
| Kinetic Energy | 350.1372 | eV |
| Coulomb (Steric+OrbInt) Energy | 3.5128 | eV |
| XC Energy | -359.0898 | eV |
| Solvation | -80.0418 | eV |
| Total Bonding Energy | -400.7735 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000056478 |
| Orthogonalized Fragments: | 0.00039641379787 |
| SCF: | 0.00028521155136 |
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 |
|---|---|---|---|
| -20.46434081 | -10.04488847 | 0.72225932 | 22.80812767 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 43.09532987 | 55.90449157 | -1.21979444 | -1.16162724 | 1.29366059 | -41.93370262 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 3.397354 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 48.857 | 40.879 | 198.707 | 288.442 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 109.769 | 111.546 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 183.193 | 189.154 | |
| G (kJ.mol-1 // kcal.mol-1) | -38559.4 // -9215.9 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| W | 1.798889 | -2.616665 | 1.715377 |
| W | -1.829734 | 2.498713 | -1.860171 |
| W | 1.802532 | 2.477328 | 1.887746 |
| W | 1.775809 | -2.650500 | -1.717202 |
| W | 1.695239 | 2.523953 | -1.862428 |
| W | -1.701095 | 2.626696 | 1.873933 |
| W | -0.163131 | -0.022487 | 3.509359 |
| W | -0.128505 | -0.019290 | -3.533330 |
| O | 2.723265 | -3.659205 | -2.818374 |
| O | 2.774218 | 3.778097 | -2.468978 |
| O | -2.707511 | 3.894936 | 2.550775 |
| O | 1.184168 | -1.070052 | -0.009347 |
| O | -1.406059 | -1.028663 | 0.012811 |
| O | -0.072266 | 0.785113 | -1.276051 |
| O | -0.041408 | 0.789469 | 1.272838 |
| O | -1.468990 | -1.164837 | 3.203228 |
| O | 1.265802 | -1.204344 | -2.893263 |
| O | -3.064449 | 1.330861 | 1.332540 |
| O | 2.983761 | 1.216791 | -1.246577 |
| O | -1.447993 | -1.154409 | -3.251175 |
| O | 3.074119 | 1.234320 | 1.352212 |
| O | -3.082386 | 1.317103 | -1.351834 |
| O | 1.259677 | -1.179847 | 2.898933 |
| O | -1.647594 | 3.083572 | 0.005147 |
| O | 0.246001 | -3.449683 | 1.727988 |
| O | 1.597193 | 2.996408 | 0.043156 |
| O | 0.214516 | -3.464157 | -1.715047 |
| O | 3.558610 | -1.407089 | -1.380479 |
| O | 0.108282 | -0.138947 | -5.281908 |
| O | 1.381415 | 1.495362 | -3.387660 |
| O | -1.394724 | 1.548168 | 3.431588 |
| O | 3.534378 | -1.365552 | 1.333760 |
| O | -1.320562 | 1.557599 | -3.472884 |
| O | 1.309247 | 1.522729 | 3.420863 |
| O | 0.034078 | -0.142050 | 5.263149 |
| O | 0.015892 | 3.409555 | 2.096932 |
| O | 2.366146 | -3.373864 | -0.001889 |
| O | 0.011676 | 3.384587 | -2.054087 |
| O | 2.767106 | -3.605226 | 2.816563 |
| O | 5.431960 | 0.239567 | -0.050048 |
| O | -2.771454 | 3.820191 | -2.548491 |
| O | 2.813967 | 3.765014 | 2.537495 |
| Mo | 3.719574 | -0.151915 | -0.049592 |
| P | -0.170446 | -0.191237 | 0.000904 |
| H | -3.053911 | 1.156384 | 0.341620 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 45 |
| 3,-1 | 62 |
| 3,+3 | 8 |
| 3,+1 | 27 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 1.798889 | -2.616665 | 1.715377 | 0.4361415E+07 |
| 2 | -1.829734 | 2.498713 | -1.860171 | 0.4361415E+07 |
| 3 | 1.802532 | 2.477328 | 1.887746 | 0.4361415E+07 |
| 4 | 1.775809 | -2.650500 | -1.717202 | 0.4361415E+07 |
| 5 | 1.695239 | 2.523953 | -1.862428 | 0.4361415E+07 |
| 6 | -1.701095 | 2.626696 | 1.873933 | 0.4361415E+07 |
| 7 | -0.163131 | -0.022487 | 3.509359 | 0.4361415E+07 |
| 8 | -0.128505 | -0.019290 | -3.533330 | 0.4361415E+07 |
| 9 | 2.723265 | -3.659205 | -2.818374 | 0.3191856E+03 |
| 10 | 2.774218 | 3.778097 | -2.468978 | 0.3191970E+03 |
| 11 | -2.707511 | 3.894936 | 2.550775 | 0.3192268E+03 |
| 12 | 1.184168 | -1.070052 | -0.009347 | 0.3187959E+03 |
| 13 | -1.406059 | -1.028663 | 0.012811 | 0.3189396E+03 |
| 14 | -0.072266 | 0.785113 | -1.276051 | 0.3187993E+03 |
| 15 | -0.041408 | 0.789469 | 1.272838 | 0.3188002E+03 |
| 16 | -1.468990 | -1.164837 | 3.203228 | 0.3192516E+03 |
| 17 | 1.265802 | -1.204344 | -2.893263 | 0.3188100E+03 |
| 18 | -3.064449 | 1.330861 | 1.332540 | 0.3187048E+03 |
| 19 | 2.983761 | 1.216791 | -1.246577 | 0.3189075E+03 |
| 20 | -1.447993 | -1.154409 | -3.251175 | 0.3192424E+03 |
| 21 | 3.074119 | 1.234320 | 1.352212 | 0.3189449E+03 |
| 22 | -3.082386 | 1.317103 | -1.351834 | 0.3191638E+03 |
| 23 | 1.259677 | -1.179847 | 2.898933 | 0.3188090E+03 |
| 24 | -1.647594 | 3.083572 | 0.005147 | 0.3188442E+03 |
| 25 | 0.246001 | -3.449683 | 1.727988 | 0.3192416E+03 |
| 26 | 1.597193 | 2.996408 | 0.043156 | 0.3188658E+03 |
| 27 | 0.214516 | -3.464157 | -1.715047 | 0.3192430E+03 |
| 28 | 3.558610 | -1.407089 | -1.380479 | 0.3191041E+03 |
| 29 | 0.108282 | -0.138947 | -5.281908 | 0.3191847E+03 |
| 30 | 1.381415 | 1.495362 | -3.387660 | 0.3189780E+03 |
| 31 | -1.394724 | 1.548168 | 3.431588 | 0.3189024E+03 |
| 32 | 3.534378 | -1.365552 | 1.333760 | 0.3190848E+03 |
| 33 | -1.320562 | 1.557599 | -3.472884 | 0.3188830E+03 |
| 34 | 1.309247 | 1.522729 | 3.420863 | 0.3189707E+03 |
| 35 | 0.034078 | -0.142050 | 5.263149 | 0.3191860E+03 |
| 36 | 0.015892 | 3.409555 | 2.096932 | 0.3189329E+03 |
| 37 | 2.366146 | -3.373864 | -0.001889 | 0.3188880E+03 |
| 38 | 0.011676 | 3.384587 | -2.054087 | 0.3189333E+03 |
| 39 | 2.767106 | -3.605226 | 2.816563 | 0.3191869E+03 |
| 40 | 5.431960 | 0.239567 | -0.050048 | 0.3193122E+03 |
| 41 | -2.771454 | 3.820191 | -2.548491 | 0.3192009E+03 |
| 42 | 2.813967 | 3.765014 | 2.537495 | 0.3192009E+03 |
| 43 | 3.719574 | -0.151915 | -0.049592 | 0.1240651E+06 |
| 44 | -0.170446 | -0.191237 | 0.000904 | 0.2439644E+04 |
| 45 | -3.053911 | 1.156384 | 0.341620 | 0.4335823E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 46 | -2.194294 | 0.242789 | 0.543651 | 0.7254147E-02 | 0.2770292E-01 | 0.1241969E-02 | 0.6761840E+00 | 0.3101757E+00 | 0.5397664E-02 | -0.3869599E-02 | 0.1528065E-02 |
| 47 | -2.157089 | 0.256762 | -0.613846 | 0.6684380E-02 | 0.2481132E-01 | 0.9640013E-03 | 0.6587670E+00 | 0.3675932E+00 | 0.4816256E-02 | -0.3429683E-02 | 0.1386573E-02 |
| 48 | -3.059546 | 1.231528 | -0.219977 | 0.4530449E-01 | 0.1252925E+00 | 0.8475151E-01 | 0.3166578E+01 | 0.9800513E-02 | 0.3741327E-01 | -0.4350341E-01 | -0.6090142E-02 |
| 49 | -1.260471 | -0.962596 | 1.632561 | 0.6337065E-02 | 0.2398016E-01 | 0.8874069E-03 | 0.6236027E+00 | 0.2127167E+01 | 0.4619780E-02 | -0.3244521E-02 | 0.1375259E-02 |
| 51 | -0.841217 | -0.629880 | -3.378767 | 0.2271806E+00 | 0.8861896E+00 | 0.2898044E+01 | 0.6577162E+01 | 0.9606306E-02 | 0.3905571E+00 | -0.5595668E+00 | -0.1690097E+00 |
| 52 | 0.796982 | 1.623063 | -1.544228 | 0.3347840E-01 | 0.1244080E+00 | 0.3509041E-01 | 0.1926220E+01 | 0.4317306E-01 | 0.3071955E-01 | -0.3033710E-01 | 0.3824490E-03 |
| 55 | -0.868838 | -0.636588 | 3.341955 | 0.2279296E+00 | 0.8931181E+00 | 0.2929368E+01 | 0.6562041E+01 | 0.1085495E-01 | 0.3930479E+00 | -0.5628163E+00 | -0.1697684E+00 |
| 59 | 0.607994 | 0.791205 | 3.445098 | 0.8867315E-01 | 0.3595040E+00 | 0.3834679E+00 | 0.3379841E+01 | 0.1617234E-01 | 0.1105451E+00 | -0.1312142E+00 | -0.2066910E-01 |
| 63 | 0.585811 | -0.639100 | 3.171201 | 0.1424037E+00 | 0.5875173E+00 | 0.1129694E+01 | 0.4554716E+01 | 0.6516299E-02 | 0.2094185E+00 | -0.2719576E+00 | -0.6253915E-01 |
| 64 | 0.605209 | -0.649824 | -3.179534 | 0.1402441E+00 | 0.5807167E+00 | 0.1096626E+01 | 0.4492176E+01 | 0.4676125E-02 | 0.2054812E+00 | -0.2657832E+00 | -0.6030200E-01 |
| 65 | 0.375372 | -0.543509 | -0.003597 | 0.1795492E+00 | 0.4915198E+00 | 0.1377821E+01 | 0.8011452E+01 | 0.6897799E-02 | 0.2459945E+00 | -0.3691089E+00 | -0.1231145E+00 |
| 69 | 1.642007 | 2.758314 | -0.846657 | 0.1315880E+00 | 0.5489339E+00 | 0.9535475E+00 | 0.4273529E+01 | 0.1595312E-01 | 0.1892342E+00 | -0.2412349E+00 | -0.5200072E-01 |
| 70 | 1.690121 | 2.738447 | 0.901922 | 0.1456147E+00 | 0.6040554E+00 | 0.1182290E+01 | 0.4597749E+01 | 0.9188223E-02 | 0.2163965E+00 | -0.2817792E+00 | -0.6538269E-01 |
| 72 | 2.277142 | 3.200766 | -2.190251 | 0.2286081E+00 | 0.8298438E+00 | 0.2778894E+01 | 0.7097459E+01 | 0.1029494E-02 | 0.3837149E+00 | -0.5599688E+00 | -0.1762539E+00 |
| 73 | 2.348078 | 3.172402 | 2.238869 | 0.2289131E+00 | 0.8288630E+00 | 0.2780807E+01 | 0.7121664E+01 | 0.3675971E-02 | 0.3840973E+00 | -0.5609789E+00 | -0.1768816E+00 |
| 75 | 2.701137 | -1.988675 | -1.528137 | 0.7547095E-01 | 0.3025900E+00 | 0.2643874E+00 | 0.3069434E+01 | 0.7614746E-02 | 0.8913083E-01 | -0.1026142E+00 | -0.1348333E-01 |
| 77 | 2.699847 | -1.949782 | 1.502739 | 0.8063469E-01 | 0.3240933E+00 | 0.3077888E+00 | 0.3199973E+01 | 0.1095348E-01 | 0.9722762E-01 | -0.1134319E+00 | -0.1620430E-01 |
| 80 | 3.617107 | -0.818674 | -0.753068 | 0.1762193E+00 | 0.6769114E+00 | 0.1652348E+01 | 0.5638590E+01 | 0.5066171E-01 | 0.2718530E+00 | -0.3744781E+00 | -0.1026251E+00 |
| 81 | 3.601973 | -0.794502 | 0.683051 | 0.1708659E+00 | 0.6520494E+00 | 0.1535976E+01 | 0.5560216E+01 | 0.4418073E-01 | 0.2597389E+00 | -0.3564654E+00 | -0.9672653E-01 |
| 83 | 4.633423 | 0.056446 | -0.049724 | 0.2166534E+00 | 0.7689375E+00 | 0.2423780E+01 | 0.7003763E+01 | 0.3537496E-02 | 0.3525502E+00 | -0.5128661E+00 | -0.1603159E+00 |
| 84 | 2.424487 | -0.627578 | -0.023731 | 0.2308827E-01 | 0.8855178E-01 | 0.1493911E-01 | 0.1456806E+01 | 0.1209934E+00 | 0.2013374E-01 | -0.1812954E-01 | 0.2004201E-02 |
| 85 | -2.499032 | 1.860886 | -1.581089 | 0.2096851E+00 | 0.8150130E+00 | 0.2428981E+01 | 0.6257408E+01 | 0.2028358E-01 | 0.3483301E+00 | -0.4929068E+00 | -0.1445768E+00 |
| 89 | -0.861403 | 1.675351 | 1.548626 | 0.3398715E-01 | 0.1235706E+00 | 0.3549347E-01 | 0.1988639E+01 | 0.2792877E-01 | 0.3083415E-01 | -0.3077565E-01 | 0.5849450E-04 |
| 90 | -2.411497 | 1.937732 | 1.565121 | 0.1408083E+00 | 0.5337815E+00 | 0.1016081E+01 | 0.4919982E+01 | 0.1103183E+00 | 0.1983884E+00 | -0.2633314E+00 | -0.6494300E-01 |
| 91 | -2.338143 | 3.211684 | -2.232047 | 0.2282030E+00 | 0.8345116E+00 | 0.2786509E+01 | 0.7036927E+01 | 0.1297518E-01 | 0.3837685E+00 | -0.5589091E+00 | -0.1751406E+00 |
| 94 | -0.115060 | 0.203331 | 0.512584 | 0.1809313E+00 | 0.5016177E+00 | 0.1419906E+01 | 0.7951146E+01 | 0.9264275E-02 | 0.2497878E+00 | -0.3741711E+00 | -0.1243833E+00 |
| 95 | -0.101782 | 0.371631 | 2.344751 | 0.4973569E-01 | 0.1854440E+00 | 0.9295302E-01 | 0.2499466E+01 | 0.1982313E-01 | 0.5022029E-01 | -0.5407958E-01 | -0.3859292E-02 |
| 97 | -0.806997 | 0.811957 | 3.449990 | 0.1243497E+00 | 0.4847518E+00 | 0.7950168E+00 | 0.4403873E+01 | 0.2617529E-01 | 0.1697413E+00 | -0.2182948E+00 | -0.4855341E-01 |
| 98 | -0.754009 | 0.818778 | -3.482441 | 0.1306209E+00 | 0.5105191E+00 | 0.8868599E+00 | 0.4538950E+01 | 0.3162377E-01 | 0.1816374E+00 | -0.2356450E+00 | -0.5400761E-01 |
| 101 | -0.937629 | 1.612304 | -1.540886 | 0.3588685E-01 | 0.1309586E+00 | 0.4101903E-01 | 0.2054492E+01 | 0.1404642E-01 | 0.3303700E-01 | -0.3333434E-01 | -0.2973432E-03 |
| 106 | 0.661530 | 0.778280 | -3.438940 | 0.8702657E-01 | 0.3510590E+00 | 0.3655425E+00 | 0.3354693E+01 | 0.1248305E-01 | 0.1075805E+00 | -0.1273962E+00 | -0.1981572E-01 |
| 108 | 0.864489 | 1.602778 | 1.559472 | 0.3165712E-01 | 0.1156409E+00 | 0.2997434E-01 | 0.1887791E+01 | 0.1113250E+00 | 0.2836957E-01 | -0.2782890E-01 | 0.5406647E-03 |
| 109 | 1.493408 | -1.877443 | -2.332491 | 0.1425227E+00 | 0.5906610E+00 | 0.1135246E+01 | 0.4536787E+01 | 0.4359430E-02 | 0.2100978E+00 | -0.2725303E+00 | -0.6243255E-01 |
| 110 | 1.447964 | -1.827353 | -0.849268 | 0.4731775E-01 | 0.1775066E+00 | 0.8289279E-01 | 0.2403102E+01 | 0.2529848E-01 | 0.4735802E-01 | -0.5033941E-01 | -0.2981384E-02 |
| 111 | 1.458631 | -1.810410 | 0.839376 | 0.4781634E-01 | 0.1792959E+00 | 0.8495445E-01 | 0.2421047E+01 | 0.2218814E-01 | 0.4796948E-01 | -0.5111498E-01 | -0.3145503E-02 |
| 112 | 1.500886 | -1.849009 | 2.334104 | 0.1404543E+00 | 0.5829763E+00 | 0.1101521E+01 | 0.4485946E+01 | 0.4182569E-02 | 0.2061294E+00 | -0.2665147E+00 | -0.6038532E-01 |
| 114 | -1.728735 | 2.795622 | -0.867522 | 0.1324432E+00 | 0.5461500E+00 | 0.9624773E+00 | 0.4341943E+01 | 0.1056429E-01 | 0.1898314E+00 | -0.2431252E+00 | -0.5329385E-01 |
| 115 | -1.674503 | 2.850580 | 0.874449 | 0.1459304E+00 | 0.6070103E+00 | 0.1190454E+01 | 0.4591911E+01 | 0.1800428E-01 | 0.2173074E+00 | -0.2828623E+00 | -0.6555485E-01 |
| 117 | -0.849305 | 2.951218 | -1.955062 | 0.1085866E+00 | 0.4403147E+00 | 0.6012527E+00 | 0.3867915E+01 | 0.9356513E-02 | 0.1443483E+00 | -0.1786179E+00 | -0.3426960E-01 |
| 119 | -0.777745 | 3.028135 | 1.985946 | 0.1583809E+00 | 0.6414169E+00 | 0.1379323E+01 | 0.4980935E+01 | 0.5072516E-01 | 0.2400218E+00 | -0.3196894E+00 | -0.7966759E-01 |
| 120 | -0.056264 | -0.085423 | 4.455375 | 0.2245421E+00 | 0.8339180E+00 | 0.2724281E+01 | 0.6854663E+01 | 0.2079297E-01 | 0.3771624E+00 | -0.5458454E+00 | -0.1686829E+00 |
| 121 | -0.000383 | -0.082506 | -4.476541 | 0.2247009E+00 | 0.8330242E+00 | 0.2724375E+01 | 0.6870106E+01 | 0.1939780E-01 | 0.3772942E+00 | -0.5463324E+00 | -0.1690382E+00 |
| 122 | -0.099780 | 0.370438 | -2.358688 | 0.4792522E-01 | 0.1791284E+00 | 0.8532867E-01 | 0.2432516E+01 | 0.1936609E-01 | 0.4801025E-01 | -0.5123841E-01 | -0.3228162E-02 |
| 123 | -0.126887 | 0.201527 | -0.512885 | 0.1811889E+00 | 0.5052534E+00 | 0.1434175E+01 | 0.7912675E+01 | 0.7111904E-02 | 0.2507883E+00 | -0.3752633E+00 | -0.1244750E+00 |
| 124 | 2.288045 | -3.194252 | -2.310559 | 0.2247508E+00 | 0.8321853E+00 | 0.2722561E+01 | 0.6879581E+01 | 0.1833782E-01 | 0.3772428E+00 | -0.5464393E+00 | -0.1691965E+00 |
| 125 | 2.092812 | -3.002142 | 0.795855 | 0.1368156E+00 | 0.5313169E+00 | 0.9762990E+00 | 0.4711427E+01 | 0.3534360E-01 | 0.1928553E+00 | -0.2528815E+00 | -0.6002612E-01 |
| 126 | 2.082507 | -3.018116 | -0.798236 | 0.1394637E+00 | 0.5420469E+00 | 0.1018521E+01 | 0.4768096E+01 | 0.3760972E-01 | 0.1980300E+00 | -0.2605482E+00 | -0.6251825E-01 |
| 127 | 2.322309 | -3.149586 | 2.308668 | 0.2248112E+00 | 0.8329029E+00 | 0.2726050E+01 | 0.6876730E+01 | 0.1921084E-01 | 0.3774692E+00 | -0.5467126E+00 | -0.1692434E+00 |
| 128 | 3.315894 | 0.570694 | -0.669012 | 0.1252525E+00 | 0.5231757E+00 | 0.8452717E+00 | 0.4129933E+01 | 0.1155379E-01 | 0.1772243E+00 | -0.2236547E+00 | -0.4643039E-01 |
| 129 | 3.367127 | 0.575723 | 0.675827 | 0.9484614E-01 | 0.3941032E+00 | 0.4578731E+00 | 0.3449075E+01 | 0.7754369E-02 | 0.1223210E+00 | -0.1461162E+00 | -0.2379521E-01 |
| 130 | -1.546331 | 1.988250 | -2.706371 | 0.1451575E+00 | 0.5711552E+00 | 0.1121021E+01 | 0.4837172E+01 | 0.4342906E-01 | 0.2103082E+00 | -0.2778276E+00 | -0.6751939E-01 |
| 131 | 0.851657 | 2.955429 | 1.989138 | 0.1154395E+00 | 0.4624930E+00 | 0.6878739E+00 | 0.4077860E+01 | 0.7715034E-02 | 0.1556647E+00 | -0.1957062E+00 | -0.4004148E-01 |
| 132 | 1.517215 | 1.963945 | -2.668600 | 0.1745727E+00 | 0.6776579E+00 | 0.1646649E+01 | 0.5544936E+01 | 0.4042366E-01 | 0.2695084E+00 | -0.3696023E+00 | -0.1000939E+00 |
| 133 | 2.369506 | 1.823764 | -1.521780 | 0.1416250E+00 | 0.5947065E+00 | 0.1127069E+01 | 0.4458723E+01 | 0.1422794E-01 | 0.2096024E+00 | -0.2705282E+00 | -0.6092577E-01 |
| 134 | 2.473218 | 1.808513 | 1.587159 | 0.1740168E+00 | 0.7194136E+00 | 0.1732283E+01 | 0.5195413E+01 | 0.3239563E-01 | 0.2756377E+00 | -0.3714220E+00 | -0.9578430E-01 |
| 135 | 1.525548 | 1.958778 | 2.697396 | 0.1721664E+00 | 0.6670366E+00 | 0.1593018E+01 | 0.5504411E+01 | 0.4000628E-01 | 0.2641579E+00 | -0.3615567E+00 | -0.9739877E-01 |
| 136 | -1.528024 | 2.039639 | 2.691444 | 0.1511669E+00 | 0.6021369E+00 | 0.1235278E+01 | 0.4909219E+01 | 0.4998640E-01 | 0.2235238E+00 | -0.2965133E+00 | -0.7298952E-01 |
| 137 | -2.244615 | 3.311380 | 2.239731 | 0.2329135E+00 | 0.8456890E+00 | 0.2894005E+01 | 0.7184453E+01 | 0.3689916E-02 | 0.3941070E+00 | -0.5767918E+00 | -0.1826848E+00 |
| 138 | -0.676279 | -0.533852 | 0.005805 | 0.2310858E+00 | 0.1089488E+01 | 0.3807579E+01 | 0.5504016E+01 | 0.6829117E-02 | 0.4314378E+00 | -0.5905038E+00 | -0.1590659E+00 |
| 139 | 0.790143 | 2.968889 | -1.956195 | 0.1591335E+00 | 0.6281852E+00 | 0.1368734E+01 | 0.5126192E+01 | 0.3458329E-01 | 0.2388724E+00 | -0.3206986E+00 | -0.8182615E-01 |
| 141 | 0.960698 | -3.065512 | 1.719838 | 0.2277822E+00 | 0.8839367E+00 | 0.2903910E+01 | 0.6623052E+01 | 0.9091587E-02 | 0.3912544E+00 | -0.5615246E+00 | -0.1702702E+00 |
| 142 | 0.933020 | -3.089151 | -1.714149 | 0.2287664E+00 | 0.8832721E+00 | 0.2920433E+01 | 0.6675838E+01 | 0.8370902E-02 | 0.3929029E+00 | -0.5649878E+00 | -0.1720849E+00 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 50 | -1.667334 | 1.053382 | 0.006592 | 0.4291168E-02 | 0.1713917E-01 | 0.1253278E-03 | 0.4555988E+00 | -0.3880152E+00 | 0.3181887E-02 | -0.2078980E-02 | 0.1102907E-02 |
| 56 | 1.553311 | 0.940081 | 0.049277 | 0.3677595E-02 | 0.1472053E-01 | 0.8167392E-04 | 0.4101691E+00 | -0.2853619E+00 | 0.2705000E-02 | -0.1729869E-02 | 0.9751312E-03 |
| 66 | 2.646304 | -1.772558 | -0.025186 | 0.1108313E-01 | 0.4945818E-01 | 0.9031481E-03 | 0.7676193E+00 | -0.3913789E+00 | 0.9824908E-02 | -0.7285270E-02 | 0.2539638E-02 |
| 79 | 1.707598 | -0.032158 | -1.584250 | 0.3792360E-02 | 0.1584322E-01 | 0.1199001E-03 | 0.4011303E+00 | -0.1985695E+00 | 0.2905337E-02 | -0.1849869E-02 | 0.1055469E-02 |
| 100 | -0.017733 | 1.796432 | -2.551899 | 0.1159416E-01 | 0.5236899E-01 | 0.1045166E-02 | 0.7815163E+00 | -0.5247328E+00 | 0.1043347E-01 | -0.7774684E-02 | 0.2658782E-02 |
| 102 | -0.025745 | 1.803120 | 2.543361 | 0.1157530E-01 | 0.5213900E-01 | 0.1018995E-02 | 0.7828358E+00 | -0.5039382E+00 | 0.1039051E-01 | -0.7746273E-02 | 0.2644239E-02 |
| 104 | -0.043871 | 2.222618 | -0.009778 | 0.4110916E-02 | 0.1695162E-01 | 0.1149986E-03 | 0.4288444E+00 | -0.3134215E+00 | 0.3128170E-02 | -0.2018435E-02 | 0.1109735E-02 |
| 113 | 1.755600 | -0.033498 | 1.549936 | 0.3642621E-02 | 0.1508289E-01 | 0.1004371E-03 | 0.3939901E+00 | -0.1765633E+00 | 0.2761419E-02 | -0.1752116E-02 | 0.1009303E-02 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 53 | -1.126040 | -0.835602 | 1.644415 | 0.6307373E-02 | 0.2426332E-01 | 0.7253475E-03 | 0.6115197E+00 | -0.3483491E+01 | 0.4662116E-02 | -0.3258402E-02 | 0.1403714E-02 |
| 54 | 0.639606 | 1.142212 | 2.310866 | 0.2414963E-01 | 0.9709756E-01 | 0.1359936E-01 | 0.1431932E+01 | -0.8165774E+01 | 0.2197614E-01 | -0.1967788E-01 | 0.2298252E-02 |
| 57 | 0.726900 | -0.639120 | -1.528981 | 0.9329427E-02 | 0.4043450E-01 | 0.1234436E-02 | 0.7046163E+00 | -0.1385741E+01 | 0.7926200E-02 | -0.5743776E-02 | 0.2182425E-02 |
| 58 | 1.576420 | 0.419427 | -0.788371 | 0.6277192E-02 | 0.2521163E-01 | 0.4896813E-03 | 0.5838321E+00 | -0.1407423E+01 | 0.4815244E-02 | -0.3327582E-02 | 0.1487662E-02 |
| 60 | 2.178156 | -0.028088 | 2.060460 | 0.4385486E-02 | 0.1775172E-01 | 0.3620242E-03 | 0.4561092E+00 | -0.3026696E+01 | 0.3295984E-02 | -0.2154037E-02 | 0.1141947E-02 |
| 61 | 1.657844 | 0.411096 | 0.801033 | 0.5567032E-02 | 0.2167973E-01 | 0.3572213E-03 | 0.5558175E+00 | -0.1391890E+01 | 0.4115370E-02 | -0.2810808E-02 | 0.1304562E-02 |
| 62 | 0.742199 | -0.646554 | 1.514867 | 0.9448190E-02 | 0.4081813E-01 | 0.1255933E-02 | 0.7128657E+00 | -0.1383824E+01 | 0.8015432E-02 | -0.5826331E-02 | 0.2189101E-02 |
| 67 | -1.852680 | 0.438157 | -0.731699 | 0.6434004E-02 | 0.2510193E-01 | 0.6547032E-03 | 0.6110005E+00 | -0.2003765E+01 | 0.4822709E-02 | -0.3369935E-02 | 0.1452774E-02 |
| 68 | 2.122221 | -0.034905 | -2.014598 | 0.4356111E-02 | 0.1784959E-01 | 0.3663667E-03 | 0.4485557E+00 | -0.3286920E+01 | 0.3308538E-02 | -0.2154678E-02 | 0.1153860E-02 |
| 71 | 2.536221 | 1.791566 | 0.053543 | 0.1251867E-01 | 0.6192732E-01 | 0.2587965E-02 | 0.7510371E+00 | -0.1272591E+01 | 0.1225912E-01 | -0.9036419E-02 | 0.3222705E-02 |
| 74 | 2.428545 | -1.075907 | -0.550116 | 0.1922623E-01 | 0.7187070E-01 | 0.7018243E-02 | 0.1322975E+01 | -0.4415499E+01 | 0.1594025E-01 | -0.1391282E-01 | 0.2027429E-02 |
| 76 | 3.012242 | -1.992876 | -0.019664 | 0.1192410E-01 | 0.5483476E-01 | 0.1944661E-02 | 0.7821076E+00 | -0.1239127E+01 | 0.1092607E-01 | -0.8143453E-02 | 0.2782618E-02 |
| 78 | 1.711564 | -2.220946 | -0.001983 | 0.2772424E-01 | 0.1111588E+00 | 0.1745984E-01 | 0.1574353E+01 | -0.5583701E+01 | 0.2581826E-01 | -0.2384683E-01 | 0.1971432E-02 |
| 82 | 2.447610 | -1.003358 | 0.455510 | 0.2003049E-01 | 0.7470278E-01 | 0.7409585E-02 | 0.1362790E+01 | -0.3717766E+01 | 0.1669231E-01 | -0.1470892E-01 | 0.1983390E-02 |
| 86 | 0.680400 | 1.623734 | -0.011264 | 0.7168383E-02 | 0.2957733E-01 | 0.6462637E-03 | 0.6209016E+00 | -0.1365728E+01 | 0.5694748E-02 | -0.3995162E-02 | 0.1699586E-02 |
| 87 | -2.523079 | 1.914538 | -0.036322 | 0.1486772E-01 | 0.6970975E-01 | 0.3774662E-02 | 0.8886424E+00 | -0.1417292E+01 | 0.1419942E-01 | -0.1097140E-01 | 0.3228019E-02 |
| 88 | -1.779584 | 0.495551 | 0.751623 | 0.6531778E-02 | 0.2612321E-01 | 0.6441755E-03 | 0.6020588E+00 | -0.1702252E+01 | 0.5009190E-02 | -0.3487577E-02 | 0.1521613E-02 |
| 92 | -0.123959 | 2.057128 | -1.649236 | 0.2184531E-01 | 0.8333783E-01 | 0.9514295E-02 | 0.1411567E+01 | -0.4296477E+01 | 0.1879118E-01 | -0.1674789E-01 | 0.2043281E-02 |
| 93 | -0.811049 | 1.651328 | 0.006298 | 0.7222036E-02 | 0.2930751E-01 | 0.6396887E-03 | 0.6344543E+00 | -0.1371433E+01 | 0.5659346E-02 | -0.3991815E-02 | 0.1667531E-02 |
| 96 | -0.785026 | 1.270182 | 2.233397 | 0.2440517E-01 | 0.9326110E-01 | 0.1188258E-01 | 0.1517222E+01 | -0.4021066E+01 | 0.2143926E-01 | -0.1956324E-01 | 0.1876017E-02 |
| 99 | -0.788179 | 1.247341 | -2.255753 | 0.2497358E-01 | 0.9608429E-01 | 0.1270517E-01 | 0.1530249E+01 | -0.4256930E+01 | 0.2214042E-01 | -0.2025976E-01 | 0.1880654E-02 |
| 103 | 0.001514 | 2.015991 | -2.847057 | 0.1215765E-01 | 0.5655496E-01 | 0.1991049E-02 | 0.7832340E+00 | -0.1204869E+01 | 0.1127148E-01 | -0.8404228E-02 | 0.2867257E-02 |
| 105 | 0.140188 | 2.062100 | 1.667379 | 0.2065094E-01 | 0.7721737E-01 | 0.7786129E-02 | 0.1387174E+01 | -0.3337187E+01 | 0.1733264E-01 | -0.1536094E-01 | 0.1971699E-02 |
| 107 | 0.608158 | 1.078789 | -2.347726 | 0.2372272E-01 | 0.9341887E-01 | 0.1218321E-01 | 0.1444728E+01 | -0.5027282E+01 | 0.2119335E-01 | -0.1903198E-01 | 0.2161371E-02 |
| 116 | -0.028845 | 2.028182 | 2.858599 | 0.1222734E-01 | 0.5713517E-01 | 0.2033733E-02 | 0.7827013E+00 | -0.1205777E+01 | 0.1138585E-01 | -0.8487912E-02 | 0.2897940E-02 |
| 118 | -0.025148 | 3.004289 | -0.138408 | 0.5588962E-02 | 0.2309053E-01 | 0.6420209E-03 | 0.5252885E+00 | -0.3849425E+01 | 0.4353805E-02 | -0.2934977E-02 | 0.1418828E-02 |
| 140 | -2.305878 | 0.362548 | -0.130413 | 0.6067559E-02 | 0.2227878E-01 | 0.5064605E-03 | 0.6243264E+00 | -0.1905770E+01 | 0.4292682E-02 | -0.3015668E-02 | 0.1277014E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 111 | 1 | 13 | 2.396782 | 2.398217 | 27 |
| 2 | 112 | 1 | 24 | 1.938041 | 1.938455 | 26 |
| 3 | 141 | 1 | 26 | 1.762254 | 1.762285 | 22 |
| 4 | 77 | 1 | 33 | 2.173209 | 2.173715 | 25 |
| 5 | 125 | 1 | 39 | 1.960646 | 1.961157 | 23 |
| 6 | 127 | 1 | 41 | 1.768419 | 1.768434 | 23 |
| 7 | 124 | 2 | 5 | 1.768541 | 1.768558 | 22 |
| 8 | 101 | 3 | 15 | 2.523156 | 2.524225 | 29 |
| 9 | 85 | 3 | 23 | 1.795479 | 1.795614 | 26 |
| 10 | 114 | 3 | 25 | 1.963324 | 1.963645 | 23 |
| 11 | 130 | 3 | 34 | 1.935406 | 1.935954 | 24 |
| 12 | 117 | 3 | 40 | 2.052600 | 2.053085 | 24 |
| 13 | 91 | 3 | 43 | 1.762647 | 1.762675 | 22 |
| 14 | 108 | 4 | 16 | 2.574315 | 2.575411 | 29 |
| 15 | 134 | 4 | 22 | 1.857094 | 1.857522 | 22 |
| 16 | 70 | 4 | 27 | 1.927205 | 1.927601 | 23 |
| 17 | 135 | 4 | 35 | 1.872174 | 1.872616 | 22 |
| 18 | 131 | 4 | 38 | 2.026052 | 2.026488 | 25 |
| 19 | 73 | 4 | 44 | 1.761621 | 1.761631 | 23 |
| 20 | 110 | 5 | 13 | 2.400964 | 2.402373 | 27 |
| 21 | 109 | 5 | 18 | 1.932509 | 1.932918 | 25 |
| 22 | 142 | 5 | 28 | 1.760590 | 1.760611 | 22 |
| 23 | 75 | 5 | 29 | 2.199507 | 2.199980 | 25 |
| 24 | 126 | 5 | 39 | 1.952960 | 1.953472 | 23 |
| 25 | 72 | 6 | 8 | 1.762094 | 1.762107 | 21 |
| 26 | 52 | 6 | 15 | 2.547837 | 2.548960 | 29 |
| 27 | 133 | 6 | 20 | 1.936036 | 1.936549 | 25 |
| 28 | 69 | 6 | 27 | 1.965726 | 1.966149 | 23 |
| 29 | 132 | 6 | 31 | 1.866231 | 1.866614 | 23 |
| 30 | 139 | 6 | 40 | 1.900476 | 1.900889 | 23 |
| 31 | 137 | 7 | 9 | 1.754828 | 1.754833 | 21 |
| 32 | 89 | 7 | 16 | 2.547799 | 2.548913 | 31 |
| 33 | 90 | 7 | 19 | 1.957301 | 1.958214 | 23 |
| 34 | 115 | 7 | 25 | 1.924567 | 1.925097 | 23 |
| 35 | 136 | 7 | 32 | 1.919212 | 1.919743 | 23 |
| 36 | 119 | 7 | 38 | 1.900169 | 1.900688 | 25 |
| 37 | 95 | 10 | 16 | 2.382460 | 2.383720 | 27 |
| 38 | 55 | 10 | 17 | 1.761803 | 1.761853 | 24 |
| 39 | 63 | 10 | 24 | 1.932999 | 1.933392 | 24 |
| 40 | 97 | 10 | 32 | 1.997455 | 1.998023 | 24 |
| 41 | 59 | 10 | 35 | 2.136217 | 2.136655 | 25 |
| 42 | 120 | 10 | 37 | 1.768888 | 1.768902 | 23 |
| 43 | 84 | 11 | 13 | 2.696828 | 2.697805 | 31 |
| 44 | 128 | 11 | 20 | 1.961517 | 1.962191 | 23 |
| 45 | 129 | 11 | 22 | 2.074443 | 2.075046 | 25 |
| 46 | 80 | 11 | 29 | 1.836473 | 1.836887 | 22 |
| 47 | 81 | 11 | 33 | 1.849561 | 1.850116 | 22 |
| 48 | 83 | 11 | 42 | 1.756566 | 1.756600 | 23 |
| 49 | 122 | 12 | 15 | 2.396984 | 2.398316 | 27 |
| 50 | 64 | 12 | 18 | 1.938590 | 1.938976 | 24 |
| 51 | 51 | 12 | 21 | 1.763280 | 1.763325 | 24 |
| 52 | 121 | 12 | 30 | 1.768590 | 1.768609 | 23 |
| 53 | 106 | 12 | 31 | 2.143653 | 2.144170 | 27 |
| 54 | 98 | 12 | 34 | 1.977683 | 1.978227 | 25 |
| 55 | 65 | 13 | 36 | 1.614745 | 1.614756 | 21 |
| 56 | 49 | 14 | 17 | 3.193941 | 3.235016 | 35 |
| 57 | 46 | 14 | 19 | 3.171639 | 3.210413 | 35 |
| 58 | 47 | 14 | 23 | 3.189820 | 3.209911 | 35 |
| 59 | 138 | 14 | 36 | 1.492703 | 1.492705 | 21 |
| 60 | 123 | 15 | 36 | 1.610439 | 1.610466 | 21 |
| 61 | 94 | 16 | 36 | 1.611288 | 1.611309 | 23 |
| 62 | 48 | 23 | 45 | 1.701303 | 1.705386 | 25 |
Timing
| Factor | |
|---|---|
| Cpu | 32382.48 |
| System | 354.62 |
| Elapsed | 33409.50 |
Report data
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