GENERAL INFO
| Title: | /VMo V01Mo09O31-0H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/116148 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | Mo9O31V |
| 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: | -3 |
| 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 | 0.68 |
| System | 0.02 |
| Elapsed | 0.75 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.64 |
| System | 0.01 |
| Elapsed | 0.69 |
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
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -253.4841 | eV |
| Kinetic Energy | 328.8019 | eV |
| Coulomb (Steric+OrbInt) Energy | -154.8689 | eV |
| XC Energy | -256.5509 | eV |
| Solvation | -11.3436 | eV |
| Total Bonding Energy | -347.4457 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000074018 |
| Orthogonalized Fragments: | 0.00037973886681 |
| SCF: | 0.00015226062386 |
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 |
|---|---|---|---|
| 0.19725443 | -0.14848409 | -15.18196102 | 15.18396843 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -8.95422646 | 0.18572343 | -0.05383906 | -9.21411840 | -0.05303133 | 18.16834486 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 2.815969 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 47.643 | 39.653 | 193.027 | 280.323 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 95.187 | 96.965 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 170.962 | 176.923 | |
| G (kJ.mol-1 // kcal.mol-1) | -33464.9 // -7998.3 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| Mo | -0.835354 | -3.606701 | 0.502687 |
| Mo | 1.002294 | 3.234007 | -0.346244 |
| Mo | -2.182311 | 0.222989 | 2.980571 |
| Mo | 2.311582 | -2.481950 | -0.324419 |
| Mo | 1.286808 | 1.772422 | 2.974180 |
| Mo | -2.704465 | 2.520216 | 0.508043 |
| Mo | -3.305759 | -0.753774 | -0.332197 |
| Mo | 0.892278 | -2.005093 | 2.977943 |
| Mo | 3.543362 | 1.083155 | 0.496205 |
| O | 3.662021 | -3.559332 | -0.189859 |
| O | 1.753452 | 2.247606 | 4.569974 |
| O | -3.594375 | 3.980771 | 0.284222 |
| O | 0.493899 | -1.568710 | 0.557309 |
| O | -0.003874 | 0.006055 | -1.690488 |
| O | 1.117805 | 1.217665 | 0.553313 |
| O | -1.612767 | 0.360476 | 0.560042 |
| O | -3.002151 | -0.751714 | -2.034276 |
| O | 3.114211 | -0.704025 | 0.074961 |
| O | 1.070094 | -2.649268 | 4.572391 |
| O | 1.522462 | -0.284660 | 3.103204 |
| O | -2.832819 | 0.393456 | 4.573363 |
| O | -1.005329 | -1.182059 | 3.108644 |
| O | 0.843109 | 2.991873 | -2.050187 |
| O | -2.162188 | -2.337054 | 0.062563 |
| O | -0.942147 | 3.033693 | 0.057310 |
| O | 1.258097 | 4.940897 | -0.191153 |
| O | -0.518598 | 1.451046 | 3.102096 |
| O | 2.160112 | -2.213170 | -2.025598 |
| O | 2.190049 | -2.798889 | 2.015956 |
| O | 5.253217 | 1.134125 | 0.279690 |
| O | 3.303057 | 1.409588 | 2.253316 |
| O | -3.775605 | 1.260749 | -0.350037 |
| O | -0.439101 | -3.564009 | 2.261046 |
| O | 2.977355 | 2.633215 | -0.370431 |
| O | -3.518621 | -0.502691 | 2.018665 |
| O | -4.914158 | -1.384465 | -0.196697 |
| O | -2.868755 | 2.156759 | 2.266467 |
| O | 0.795805 | -3.893568 | -0.349401 |
| O | 1.321194 | 3.295607 | 2.020781 |
| O | -1.651654 | -5.108770 | 0.277256 |
| V | -0.002234 | 0.003533 | -0.073751 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 41 |
| 3,-1 | 58 |
| 3,+3 | 4 |
| 3,+1 | 22 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -0.835354 | -3.606701 | 0.502687 | 0.1240651E+06 |
| 2 | 1.002294 | 3.234007 | -0.346244 | 0.1240644E+06 |
| 3 | -2.182311 | 0.222989 | 2.980571 | 0.1240646E+06 |
| 4 | 2.311582 | -2.481950 | -0.324419 | 0.1240644E+06 |
| 5 | 1.286808 | 1.772422 | 2.974180 | 0.1240646E+06 |
| 6 | -2.704465 | 2.520216 | 0.508043 | 0.1240651E+06 |
| 7 | -3.305759 | -0.753774 | -0.332197 | 0.1240645E+06 |
| 8 | 0.892278 | -2.005093 | 2.977943 | 0.1240647E+06 |
| 9 | 3.543362 | 1.083155 | 0.496205 | 0.1240651E+06 |
| 10 | 3.662021 | -3.559332 | -0.189859 | 0.3194888E+03 |
| 11 | 1.753452 | 2.247606 | 4.569974 | 0.3194727E+03 |
| 12 | -3.594375 | 3.980771 | 0.284222 | 0.3195031E+03 |
| 13 | 0.493899 | -1.568710 | 0.557309 | 0.3190153E+03 |
| 14 | -0.003874 | 0.006055 | -1.690488 | 0.3195168E+03 |
| 15 | 1.117805 | 1.217665 | 0.553313 | 0.3190132E+03 |
| 16 | -1.612767 | 0.360476 | 0.560042 | 0.3190123E+03 |
| 17 | -3.002151 | -0.751714 | -2.034276 | 0.3195177E+03 |
| 18 | 3.114211 | -0.704025 | 0.074961 | 0.3189103E+03 |
| 19 | 1.070094 | -2.649268 | 4.572391 | 0.3194742E+03 |
| 20 | 1.522462 | -0.284660 | 3.103204 | 0.3190394E+03 |
| 21 | -2.832819 | 0.393456 | 4.573363 | 0.3194739E+03 |
| 22 | -1.005329 | -1.182059 | 3.108644 | 0.3190378E+03 |
| 23 | 0.843109 | 2.991873 | -2.050187 | 0.3195173E+03 |
| 24 | -2.162188 | -2.337054 | 0.062563 | 0.3189098E+03 |
| 25 | -0.942147 | 3.033693 | 0.057310 | 0.3189104E+03 |
| 26 | 1.258097 | 4.940897 | -0.191153 | 0.3194890E+03 |
| 27 | -0.518598 | 1.451046 | 3.102096 | 0.3190357E+03 |
| 28 | 2.160112 | -2.213170 | -2.025598 | 0.3195179E+03 |
| 29 | 2.190049 | -2.798889 | 2.015956 | 0.3192676E+03 |
| 30 | 5.253217 | 1.134125 | 0.279690 | 0.3195049E+03 |
| 31 | 3.303057 | 1.409588 | 2.253316 | 0.3192166E+03 |
| 32 | -3.775605 | 1.260749 | -0.350037 | 0.3191172E+03 |
| 33 | -0.439101 | -3.564009 | 2.261046 | 0.3192184E+03 |
| 34 | 2.977355 | 2.633215 | -0.370431 | 0.3191144E+03 |
| 35 | -3.518621 | -0.502691 | 2.018665 | 0.3192706E+03 |
| 36 | -4.914158 | -1.384465 | -0.196697 | 0.3194881E+03 |
| 37 | -2.868755 | 2.156759 | 2.266467 | 0.3192187E+03 |
| 38 | 0.795805 | -3.893568 | -0.349401 | 0.3191159E+03 |
| 39 | 1.321194 | 3.295607 | 2.020781 | 0.3192783E+03 |
| 40 | -1.651654 | -5.108770 | 0.277256 | 0.3195039E+03 |
| 41 | -0.002234 | 0.003533 | -0.073751 | 0.1070723E+05 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 42 | -3.396191 | -0.615710 | 0.887471 | 0.4794667E-01 | 0.1870620E+00 | 0.9210241E-01 | 0.2331085E+01 | 0.3997969E-01 | 0.4934607E-01 | -0.5192664E-01 | -0.2580563E-02 |
| 43 | -3.530626 | 0.303714 | -0.324934 | 0.9935667E-01 | 0.3712177E+00 | 0.4634573E+00 | 0.3956515E+01 | 0.3214591E-01 | 0.1230667E+00 | -0.1533289E+00 | -0.3026221E-01 |
| 45 | -1.884780 | 0.293635 | 1.733355 | 0.3660643E-01 | 0.1455652E+00 | 0.4761248E-01 | 0.1910519E+01 | 0.1305963E+00 | 0.3584857E-01 | -0.3530585E-01 | 0.5427241E-03 |
| 46 | -1.306065 | 0.861962 | 3.035895 | 0.9480231E-01 | 0.3976495E+00 | 0.4640206E+00 | 0.3415684E+01 | 0.2547080E-01 | 0.1228684E+00 | -0.1463245E+00 | -0.2345608E-01 |
| 47 | -2.135412 | 1.405481 | 0.524649 | 0.4285624E-01 | 0.1740087E+00 | 0.7104091E-01 | 0.2078416E+01 | 0.4984546E-01 | 0.4407071E-01 | -0.4463925E-01 | -0.5685416E-03 |
| 51 | -0.003086 | 0.004777 | -0.914103 | 0.2504604E+00 | 0.9915959E+00 | 0.4270722E+01 | 0.6915816E+01 | 0.1326444E-03 | 0.4510033E+00 | -0.6541076E+00 | -0.2031043E+00 |
| 54 | 0.437496 | 1.521140 | -1.575698 | 0.6911195E-02 | 0.2556301E-01 | 0.1034901E-02 | 0.6759633E+00 | 0.2091074E+01 | 0.4980488E-02 | -0.3570222E-02 | 0.1410265E-02 |
| 58 | 2.288981 | 1.148148 | 0.514906 | 0.4194274E-01 | 0.1700370E+00 | 0.6732464E-01 | 0.2051939E+01 | 0.5508136E-01 | 0.4287722E-01 | -0.4324521E-01 | -0.3679831E-03 |
| 59 | 2.325348 | 1.574120 | 2.575705 | 0.7580395E-01 | 0.2978063E+00 | 0.2639136E+00 | 0.3141707E+01 | 0.1637668E-01 | 0.8861856E-01 | -0.1027855E+00 | -0.1416698E-01 |
| 60 | 0.918190 | 3.103633 | -1.257739 | 0.2326598E+00 | 0.8629038E+00 | 0.2937672E+01 | 0.7028346E+01 | 0.1952181E-01 | 0.3965168E+00 | -0.5773076E+00 | -0.1807908E+00 |
| 61 | 1.164683 | 3.244702 | 0.881163 | 0.4624988E-01 | 0.1799830E+00 | 0.8450425E-01 | 0.2281564E+01 | 0.4649875E-01 | 0.4710728E-01 | -0.4921881E-01 | -0.2111530E-02 |
| 62 | -0.017069 | 3.117461 | -0.129626 | 0.1127898E+00 | 0.4749251E+00 | 0.6843322E+00 | 0.3820360E+01 | 0.2473730E-01 | 0.1547536E+00 | -0.1907758E+00 | -0.3602227E-01 |
| 63 | 1.088690 | -1.127926 | -1.582318 | 0.6951582E-02 | 0.2587566E-01 | 0.1077903E-02 | 0.6743124E+00 | 0.1696945E+01 | 0.5039622E-02 | -0.3610328E-02 | 0.1429293E-02 |
| 70 | -2.417819 | -0.181622 | 0.123966 | 0.7095842E-01 | 0.2725689E+00 | 0.2185549E+00 | 0.3074752E+01 | 0.7452586E-02 | 0.8034822E-01 | -0.9255421E-01 | -0.1220600E-01 |
| 71 | -3.143101 | -0.751144 | -1.242591 | 0.2323030E+00 | 0.8640109E+00 | 0.2933608E+01 | 0.7001406E+01 | 0.1919113E-01 | 0.3960556E+00 | -0.5761085E+00 | -0.1800529E+00 |
| 72 | -2.696284 | -1.578350 | -0.120181 | 0.1136643E+00 | 0.4795766E+00 | 0.6979323E+00 | 0.3832324E+01 | 0.2495022E-01 | 0.1565083E+00 | -0.1931224E+00 | -0.3661415E-01 |
| 75 | -2.887876 | -0.157173 | 2.454721 | 0.1958849E+00 | 0.7128381E+00 | 0.1990775E+01 | 0.6386905E+01 | 0.5474976E-01 | 0.3085076E+00 | -0.4388056E+00 | -0.1302980E+00 |
| 76 | -1.528894 | -0.370694 | -1.588031 | 0.7034518E-02 | 0.2620650E-01 | 0.1109434E-02 | 0.6790911E+00 | 0.1636281E+01 | 0.5109275E-02 | -0.3666925E-02 | 0.1442350E-02 |
| 78 | -1.543671 | -0.512241 | 3.041176 | 0.1704695E+00 | 0.6944156E+00 | 0.1615199E+01 | 0.5200814E+01 | 0.2269329E-01 | 0.2662162E+00 | -0.3588285E+00 | -0.9261230E-01 |
| 79 | -2.526209 | 1.224553 | 2.585425 | 0.7570786E-01 | 0.2968380E+00 | 0.2624312E+00 | 0.3145299E+01 | 0.1683708E-01 | 0.8837485E-01 | -0.1025402E+00 | -0.1416534E-01 |
| 83 | 0.033466 | -3.741748 | 0.053753 | 0.1657244E+00 | 0.6157548E+00 | 0.1411331E+01 | 0.5595634E+01 | 0.6410507E-01 | 0.2461899E+00 | -0.3384411E+00 | -0.9225121E-01 |
| 84 | 1.210817 | -1.085139 | 3.037023 | 0.1708863E+00 | 0.6956853E+00 | 0.1622680E+01 | 0.5212495E+01 | 0.2248966E-01 | 0.2670416E+00 | -0.3601618E+00 | -0.9312022E-01 |
| 86 | -2.531230 | 0.315086 | 3.832139 | 0.2327238E+00 | 0.8313674E+00 | 0.2845102E+01 | 0.7298296E+01 | 0.5707702E-02 | 0.3913765E+00 | -0.5749111E+00 | -0.1835346E+00 |
| 87 | -1.531240 | -2.928671 | 0.270188 | 0.1480019E+00 | 0.6234760E+00 | 0.1215970E+01 | 0.4576906E+01 | 0.2074785E-01 | 0.2228123E+00 | -0.2897556E+00 | -0.6694330E-01 |
| 89 | 0.684848 | -1.776552 | 1.730710 | 0.3650072E-01 | 0.1450621E+00 | 0.4728889E-01 | 0.1907926E+01 | 0.1290333E+00 | 0.3570900E-01 | -0.3515249E-01 | 0.5565167E-03 |
| 90 | 0.196995 | -2.802599 | 2.581280 | 0.7584874E-01 | 0.2976416E+00 | 0.2637658E+00 | 0.3146542E+01 | 0.1693615E-01 | 0.8862950E-01 | -0.1028486E+00 | -0.1421911E-01 |
| 91 | -0.100300 | -1.567611 | 3.037903 | 0.9455999E-01 | 0.3965464E+00 | 0.4614026E+00 | 0.3410606E+01 | 0.2520383E-01 | 0.1224437E+00 | -0.1457508E+00 | -0.2330711E-01 |
| 92 | 1.369038 | -1.996738 | 0.126271 | 0.7049468E-01 | 0.2708655E+00 | 0.2154539E+00 | 0.3060460E+01 | 0.7095430E-02 | 0.7968478E-01 | -0.9165321E-01 | -0.1196842E-01 |
| 94 | 2.028534 | 2.899771 | -0.342455 | 0.1002968E+00 | 0.3755699E+00 | 0.4744621E+00 | 0.3972532E+01 | 0.3273873E-01 | 0.1247601E+00 | -0.1556278E+00 | -0.3086766E-01 |
| 95 | 3.032834 | -3.060412 | -0.248277 | 0.2305484E+00 | 0.8456821E+00 | 0.2857559E+01 | 0.7063333E+01 | 0.2933785E-01 | 0.3898359E+00 | -0.5682513E+00 | -0.1784154E+00 |
| 96 | 1.052348 | 2.182487 | 0.113773 | 0.7158322E-01 | 0.2744659E+00 | 0.2225027E+00 | 0.3098443E+01 | 0.8733909E-02 | 0.8117835E-01 | -0.9374023E-01 | -0.1256188E-01 |
| 97 | 1.197111 | 1.482743 | 1.726768 | 0.3668199E-01 | 0.1459937E+00 | 0.4795877E-01 | 0.1911468E+01 | 0.1287952E+00 | 0.3595989E-01 | -0.3542134E-01 | 0.5385443E-03 |
| 98 | 1.307609 | 2.575483 | 2.452937 | 0.1969148E+00 | 0.7166245E+00 | 0.2013786E+01 | 0.6408928E+01 | 0.5447394E-01 | 0.3108039E+00 | -0.4424516E+00 | -0.1316477E+00 |
| 100 | 1.537674 | 2.026975 | 3.827351 | 0.2325551E+00 | 0.8313236E+00 | 0.2842078E+01 | 0.7289868E+01 | 0.5847787E-02 | 0.3910639E+00 | -0.5742969E+00 | -0.1832330E+00 |
| 101 | 0.330777 | 1.584551 | 3.034736 | 0.1700422E+00 | 0.6931323E+00 | 0.1607087E+01 | 0.5188695E+01 | 0.2213747E-01 | 0.2653742E+00 | -0.3574654E+00 | -0.9209116E-01 |
| 102 | 3.307645 | 0.139716 | 0.273044 | 0.1489809E+00 | 0.6282133E+00 | 0.1235403E+01 | 0.4592585E+01 | 0.2060622E-01 | 0.2249157E+00 | -0.2927780E+00 | -0.6786235E-01 |
| 103 | 4.457610 | 1.110512 | 0.379656 | 0.2348738E+00 | 0.8561023E+00 | 0.2945153E+01 | 0.7196892E+01 | 0.3265576E-02 | 0.3994035E+00 | -0.5847815E+00 | -0.1853780E+00 |
| 104 | -3.180321 | 3.301066 | 0.387554 | 0.2344765E+00 | 0.8562080E+00 | 0.2938185E+01 | 0.7175728E+01 | 0.3398047E-02 | 0.3986978E+00 | -0.5833436E+00 | -0.1846458E+00 |
| 105 | -1.271771 | -4.409889 | 0.381380 | 0.2348320E+00 | 0.8551935E+00 | 0.2942054E+01 | 0.7202405E+01 | 0.3231577E-02 | 0.3991760E+00 | -0.5845536E+00 | -0.1853776E+00 |
| 106 | 0.250777 | -0.797619 | 0.244233 | 0.1657967E+00 | 0.6954674E+00 | 0.1854171E+01 | 0.4957883E+01 | 0.2691305E-01 | 0.2595798E+00 | -0.3452927E+00 | -0.8571295E-01 |
| 107 | 0.568225 | 0.622334 | 0.241993 | 0.1650864E+00 | 0.6929614E+00 | 0.1838457E+01 | 0.4940333E+01 | 0.2714714E-01 | 0.2581377E+00 | -0.3430351E+00 | -0.8489740E-01 |
| 108 | 1.505208 | -3.204014 | -0.320914 | 0.9864044E-01 | 0.3686048E+00 | 0.4561126E+00 | 0.3936805E+01 | 0.3168550E-01 | 0.1218977E+00 | -0.1516442E+00 | -0.2974648E-01 |
| 110 | -0.151677 | -2.550741 | 0.520377 | 0.4157457E-01 | 0.1683414E+00 | 0.6583025E-01 | 0.2042374E+01 | 0.5780835E-01 | 0.4238257E-01 | -0.4267979E-01 | -0.2972192E-03 |
| 111 | 1.141469 | 4.147247 | -0.258961 | 0.2305448E+00 | 0.8436283E+00 | 0.2852500E+01 | 0.7080340E+01 | 0.3007320E-01 | 0.3894870E+00 | -0.5680670E+00 | -0.1785799E+00 |
| 112 | -4.167433 | -1.089123 | -0.255499 | 0.2304700E+00 | 0.8450027E+00 | 0.2854318E+01 | 0.7065005E+01 | 0.2953885E-01 | 0.3895816E+00 | -0.5679125E+00 | -0.1783309E+00 |
| 113 | -1.769704 | 2.783352 | 0.270056 | 0.1474432E+00 | 0.6202171E+00 | 0.1203375E+01 | 0.4572046E+01 | 0.2101869E-01 | 0.2215221E+00 | -0.2879898E+00 | -0.6646778E-01 |
| 114 | -3.259715 | 1.840496 | 0.055784 | 0.1657082E+00 | 0.6146608E+00 | 0.1409784E+01 | 0.5604680E+01 | 0.6446804E-01 | 0.2459842E+00 | -0.3383032E+00 | -0.9231898E-01 |
| 115 | -0.617421 | -3.575000 | 1.436483 | 0.1921449E+00 | 0.7025219E+00 | 0.1925504E+01 | 0.6275783E+01 | 0.5788545E-01 | 0.3007901E+00 | -0.4259497E+00 | -0.1251596E+00 |
| 116 | 1.404193 | 0.692924 | 3.033396 | 0.9405475E-01 | 0.3952632E+00 | 0.4569509E+00 | 0.3391262E+01 | 0.2538828E-01 | 0.1217289E+00 | -0.1446420E+00 | -0.2291310E-01 |
| 117 | 2.229044 | -2.338728 | -1.234316 | 0.2323108E+00 | 0.8647324E+00 | 0.2935520E+01 | 0.6995955E+01 | 0.1920383E-01 | 0.3961899E+00 | -0.5761968E+00 | -0.1800068E+00 |
| 118 | 2.231810 | -2.632994 | 0.890236 | 0.4894894E-01 | 0.1914354E+00 | 0.9685436E-01 | 0.2357743E+01 | 0.3706318E-01 | 0.5071237E-01 | -0.5356590E-01 | -0.2853526E-02 |
| 119 | 2.722632 | -1.543799 | -0.110304 | 0.1140231E+00 | 0.4814595E+00 | 0.7040919E+00 | 0.3837439E+01 | 0.2457745E-01 | 0.1572254E+00 | -0.1940859E+00 | -0.3686053E-01 |
| 120 | -2.787510 | 2.316196 | 1.441915 | 0.1921493E+00 | 0.7018775E+00 | 0.1924275E+01 | 0.6281786E+01 | 0.5807979E-01 | 0.3006898E+00 | -0.4259102E+00 | -0.1252204E+00 |
| 121 | -0.822780 | 0.185394 | 0.245498 | 0.1649653E+00 | 0.6923064E+00 | 0.1834771E+01 | 0.4938965E+01 | 0.2638805E-01 | 0.2578543E+00 | -0.3426319E+00 | -0.8477766E-01 |
| 122 | 1.574825 | -2.425636 | 2.452035 | 0.1955517E+00 | 0.7124625E+00 | 0.1985806E+01 | 0.6372165E+01 | 0.5440740E-01 | 0.3079074E+00 | -0.4376992E+00 | -0.1297918E+00 |
| 123 | 0.987099 | -2.350925 | 3.830407 | 0.2327763E+00 | 0.8318379E+00 | 0.2847127E+01 | 0.7296910E+01 | 0.5586798E-02 | 0.3915499E+00 | -0.5751404E+00 | -0.1835905E+00 |
| 124 | 3.404023 | 1.258480 | 1.429260 | 0.1919959E+00 | 0.7014959E+00 | 0.1920473E+01 | 0.6276843E+01 | 0.5850961E-01 | 0.3003818E+00 | -0.4253897E+00 | -0.1250078E+00 |
| 125 | 3.226526 | 1.899801 | 0.039553 | 0.1651611E+00 | 0.6140008E+00 | 0.1402287E+01 | 0.5579868E+01 | 0.6361240E-01 | 0.2450853E+00 | -0.3366703E+00 | -0.9158507E-01 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 44 | -0.531454 | 1.960158 | 1.409074 | 0.4242500E-02 | 0.1680668E-01 | 0.2017698E-03 | 0.4558630E+00 | -0.8141691E+00 | 0.3120344E-02 | -0.2039018E-02 | 0.1081325E-02 |
| 53 | -0.000948 | -0.004053 | 1.861417 | 0.3973833E-02 | 0.1400949E-01 | 0.6870293E-04 | 0.4903884E+00 | -0.3609798E-01 | 0.2621169E-02 | -0.1739965E-02 | 0.8812038E-03 |
| 65 | 1.940781 | -0.482164 | 1.394387 | 0.4245381E-02 | 0.1684909E-01 | 0.1891145E-03 | 0.4552302E+00 | -0.6586811E+00 | 0.3127774E-02 | -0.2043276E-02 | 0.1084499E-02 |
| 68 | -1.408518 | -1.440057 | 1.402682 | 0.4215906E-02 | 0.1671577E-01 | 0.1909875E-03 | 0.4535637E+00 | -0.7194164E+00 | 0.3101865E-02 | -0.2024787E-02 | 0.1077078E-02 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 48 | -2.209238 | 1.064449 | 1.588912 | 0.2063069E-01 | 0.7218565E-01 | 0.5822009E-02 | 0.1481444E+01 | -0.2094550E+01 | 0.1648673E-01 | -0.1492705E-01 | 0.1559679E-02 |
| 49 | -0.489965 | 2.074788 | 1.457357 | 0.4246531E-02 | 0.1685338E-01 | 0.2376058E-03 | 0.4553199E+00 | -0.1184634E+01 | 0.3128633E-02 | -0.2043921E-02 | 0.1084712E-02 |
| 50 | 0.000402 | -0.006258 | 3.079175 | 0.1075810E-01 | 0.5143925E-01 | 0.1778262E-02 | 0.7023351E+00 | -0.1248880E+01 | 0.1007852E-01 | -0.7297236E-02 | 0.2781288E-02 |
| 52 | -0.669360 | -0.755469 | 1.535136 | 0.7064295E-02 | 0.2577270E-01 | 0.4957256E-03 | 0.6953998E+00 | -0.1376890E+01 | 0.5042214E-02 | -0.3641253E-02 | 0.1400961E-02 |
| 55 | 2.199083 | 1.740695 | 0.187019 | 0.3116711E-01 | 0.1240995E+00 | 0.2041190E-01 | 0.1713974E+01 | -0.3406396E+01 | 0.2954589E-01 | -0.2806690E-01 | 0.1478988E-02 |
| 56 | -0.318177 | 0.954540 | 1.528425 | 0.7124580E-02 | 0.2596855E-01 | 0.5036679E-03 | 0.6999993E+00 | -0.1377652E+01 | 0.5085507E-02 | -0.3678876E-02 | 0.1406631E-02 |
| 57 | 0.469565 | 1.534320 | -1.356246 | 0.6862336E-02 | 0.2414667E-01 | 0.7256241E-03 | 0.7072005E+00 | -0.3329714E+01 | 0.4735967E-02 | -0.3435267E-02 | 0.1300700E-02 |
| 64 | 1.082366 | -1.168705 | -1.329301 | 0.6874493E-02 | 0.2421465E-01 | 0.7117448E-03 | 0.7072987E+00 | -0.2940783E+01 | 0.4749399E-02 | -0.3445136E-02 | 0.1304263E-02 |
| 66 | 1.606145 | -0.338098 | 0.253310 | 0.1007867E-01 | 0.3738856E-01 | 0.1053521E-02 | 0.8667226E+00 | -0.1386947E+01 | 0.7581657E-02 | -0.5816173E-02 | 0.1765484E-02 |
| 67 | 2.078334 | -0.646613 | 1.480094 | 0.4267879E-02 | 0.1700036E-01 | 0.2549299E-03 | 0.4551717E+00 | -0.1343315E+01 | 0.3155813E-02 | -0.2061536E-02 | 0.1094276E-02 |
| 69 | -1.561947 | -0.345171 | -1.325809 | 0.6948504E-02 | 0.2440852E-01 | 0.7194849E-03 | 0.7143163E+00 | -0.2877061E+01 | 0.4794561E-02 | -0.3486993E-02 | 0.1307568E-02 |
| 73 | -1.586195 | -1.474313 | 1.475210 | 0.4229203E-02 | 0.1681277E-01 | 0.2446903E-03 | 0.4533199E+00 | -0.1284248E+01 | 0.3119693E-02 | -0.2036194E-02 | 0.1083499E-02 |
| 74 | -2.715837 | -0.213357 | 0.999699 | 0.2631686E-01 | 0.9849767E-01 | 0.1149036E-01 | 0.1628961E+01 | -0.2269917E+01 | 0.2310165E-01 | -0.2157888E-01 | 0.1522769E-02 |
| 77 | -1.095688 | -1.213655 | 0.248857 | 0.1015547E-01 | 0.3765320E-01 | 0.1068889E-02 | 0.8715883E+00 | -0.1387311E+01 | 0.7642953E-02 | -0.5872607E-02 | 0.1770346E-02 |
| 80 | 0.989739 | -0.193699 | 1.531042 | 0.7096892E-02 | 0.2589746E-01 | 0.5010564E-03 | 0.6973802E+00 | -0.1377959E+01 | 0.5068760E-02 | -0.3663153E-02 | 0.1405606E-02 |
| 81 | 0.409256 | -2.769098 | 0.197844 | 0.3102549E-01 | 0.1235606E+00 | 0.2035022E-01 | 0.1708432E+01 | -0.3507159E+01 | 0.2938904E-01 | -0.2788795E-01 | 0.1501098E-02 |
| 82 | -0.504164 | 1.550716 | 0.244010 | 0.1027326E-01 | 0.3809902E-01 | 0.1093319E-02 | 0.8781051E+00 | -0.1386316E+01 | 0.7743793E-02 | -0.5962830E-02 | 0.1780962E-02 |
| 85 | 1.171973 | 2.465795 | 0.990198 | 0.2604979E-01 | 0.9729731E-01 | 0.1106937E-01 | 0.1621260E+01 | -0.2210790E+01 | 0.2278889E-01 | -0.2125346E-01 | 0.1535434E-02 |
| 88 | 0.175053 | -2.446734 | 1.577996 | 0.2043431E-01 | 0.7140644E-01 | 0.5747791E-02 | 0.1473926E+01 | -0.2129345E+01 | 0.1628640E-01 | -0.1472119E-01 | 0.1565212E-02 |
| 93 | 1.535089 | -2.239371 | 1.004315 | 0.2635127E-01 | 0.9878699E-01 | 0.1167474E-01 | 0.1627731E+01 | -0.2321441E+01 | 0.2316444E-01 | -0.2163214E-01 | 0.1532304E-02 |
| 99 | 2.028867 | 1.380339 | 1.577814 | 0.2060679E-01 | 0.7237331E-01 | 0.5903611E-02 | 0.1474751E+01 | -0.2128696E+01 | 0.1650941E-01 | -0.1492549E-01 | 0.1583917E-02 |
| 109 | -2.616251 | 1.015286 | 0.191964 | 0.3133688E-01 | 0.1250710E+00 | 0.2116213E-01 | 0.1716127E+01 | -0.3798213E+01 | 0.2978841E-01 | -0.2830907E-01 | 0.1479345E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 110 | 1 | 13 | 2.433785 | 2.434032 | 27 |
| 2 | 87 | 1 | 24 | 1.888439 | 1.888617 | 23 |
| 3 | 115 | 1 | 33 | 1.802960 | 1.803307 | 23 |
| 4 | 83 | 1 | 39 | 1.862532 | 1.863063 | 23 |
| 5 | 105 | 1 | 41 | 1.724348 | 1.724374 | 21 |
| 6 | 95 | 2 | 5 | 1.732785 | 1.732860 | 23 |
| 7 | 96 | 3 | 15 | 2.210923 | 2.211522 | 25 |
| 8 | 60 | 3 | 23 | 1.728406 | 1.728434 | 22 |
| 9 | 62 | 3 | 25 | 1.995954 | 1.996283 | 24 |
| 10 | 111 | 3 | 26 | 1.732905 | 1.732965 | 21 |
| 11 | 94 | 3 | 34 | 2.064558 | 2.065463 | 25 |
| 12 | 61 | 3 | 40 | 2.389205 | 2.389809 | 27 |
| 13 | 45 | 4 | 16 | 2.490430 | 2.490746 | 29 |
| 14 | 86 | 4 | 21 | 1.728932 | 1.728954 | 21 |
| 15 | 78 | 4 | 22 | 1.837348 | 1.837834 | 22 |
| 16 | 46 | 4 | 27 | 2.071433 | 2.071870 | 26 |
| 17 | 75 | 4 | 35 | 1.799333 | 1.799762 | 24 |
| 18 | 79 | 4 | 38 | 2.172698 | 2.173756 | 25 |
| 19 | 92 | 5 | 13 | 2.217075 | 2.217694 | 25 |
| 20 | 119 | 5 | 18 | 1.991164 | 1.991443 | 23 |
| 21 | 117 | 5 | 28 | 1.728930 | 1.728961 | 23 |
| 22 | 118 | 5 | 29 | 2.364863 | 2.365469 | 27 |
| 23 | 108 | 5 | 39 | 2.071441 | 2.072355 | 26 |
| 24 | 100 | 6 | 8 | 1.729196 | 1.729218 | 21 |
| 25 | 97 | 6 | 15 | 2.489360 | 2.489676 | 29 |
| 26 | 116 | 6 | 20 | 2.074552 | 2.074997 | 25 |
| 27 | 101 | 6 | 27 | 1.838242 | 1.838728 | 22 |
| 28 | 59 | 6 | 31 | 2.171763 | 2.172814 | 25 |
| 29 | 98 | 6 | 40 | 1.797288 | 1.797703 | 25 |
| 30 | 104 | 7 | 9 | 1.724893 | 1.724919 | 21 |
| 31 | 47 | 7 | 16 | 2.420534 | 2.420778 | 27 |
| 32 | 113 | 7 | 25 | 1.890127 | 1.890306 | 23 |
| 33 | 114 | 7 | 32 | 1.862767 | 1.863286 | 23 |
| 34 | 120 | 7 | 38 | 1.803093 | 1.803440 | 23 |
| 35 | 70 | 10 | 16 | 2.214468 | 2.215182 | 29 |
| 36 | 71 | 10 | 17 | 1.728947 | 1.728979 | 22 |
| 37 | 72 | 10 | 24 | 1.992577 | 1.992858 | 23 |
| 38 | 43 | 10 | 32 | 2.068665 | 2.069580 | 27 |
| 39 | 42 | 10 | 35 | 2.373795 | 2.374407 | 27 |
| 40 | 112 | 10 | 37 | 1.732940 | 1.732999 | 21 |
| 41 | 89 | 11 | 13 | 2.491707 | 2.492020 | 29 |
| 42 | 123 | 11 | 19 | 1.728828 | 1.728847 | 21 |
| 43 | 84 | 11 | 20 | 1.836494 | 1.836973 | 22 |
| 44 | 91 | 11 | 22 | 2.072530 | 2.072976 | 25 |
| 45 | 122 | 11 | 29 | 1.799928 | 1.800359 | 23 |
| 46 | 90 | 11 | 33 | 2.171804 | 2.172858 | 25 |
| 47 | 58 | 12 | 15 | 2.429955 | 2.430255 | 32 |
| 48 | 102 | 12 | 18 | 1.885637 | 1.885817 | 23 |
| 49 | 103 | 12 | 30 | 1.724263 | 1.724295 | 23 |
| 50 | 124 | 12 | 31 | 1.803259 | 1.803611 | 23 |
| 51 | 125 | 12 | 34 | 1.863896 | 1.864419 | 23 |
| 52 | 106 | 13 | 36 | 1.765313 | 1.765374 | 21 |
| 53 | 76 | 14 | 17 | 3.111603 | 3.173582 | 35 |
| 54 | 54 | 14 | 23 | 3.124400 | 3.195307 | 35 |
| 55 | 63 | 14 | 28 | 3.117707 | 3.180167 | 35 |
| 56 | 51 | 14 | 36 | 1.616740 | 1.616740 | 20 |
| 57 | 107 | 15 | 36 | 1.766865 | 1.766925 | 21 |
| 58 | 121 | 16 | 36 | 1.767179 | 1.767245 | 23 |
Timing
| Factor | |
|---|---|
| Cpu | 15665.14 |
| System | 1126.10 |
| Elapsed | 17190.49 |
Report data
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