GENERAL INFO
| Title: | /Nb Nb08O25-2H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115250 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2Nb8O25 |
| 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 | 0.31 |
| System | 0.04 |
| Elapsed | 0.39 |
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 | 0.41 |
| System | 0.04 |
| Elapsed | 0.48 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -186.5508 | eV |
| Kinetic Energy | 289.7162 | eV |
| Coulomb (Steric+OrbInt) Energy | -76.7657 | eV |
| XC Energy | -263.1823 | eV |
| Solvation | -83.7507 | eV |
| Total Bonding Energy | -320.5333 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000044805 |
| Orthogonalized Fragments: | 0.00025359841215 |
| SCF: | 0.00010452960804 |
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 |
|---|---|---|---|
| 204.23668261 | 100.98731926 | 13.33818665 | 228.23007776 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -881.01901137 | -546.54644679 | -58.30442528 | 274.46342315 | -57.86732286 | 606.55558822 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 2.621833 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 46.986 | 38.653 | 157.037 | 242.676 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 85.345 | 87.122 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 144.979 | 150.941 | |
| G (kJ.mol-1 // kcal.mol-1) | -30862.5 // -7376.3 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | -6.405447 | -1.651538 | -2.921010 |
| O | -7.976097 | -0.111888 | -1.100424 |
| O | -4.559496 | -2.319432 | 1.479400 |
| O | -2.878686 | -4.193714 | -0.277060 |
| O | -8.278610 | -0.974685 | 1.484332 |
| O | -5.540071 | 1.047146 | -2.228484 |
| O | -0.397782 | -2.604977 | -1.289259 |
| O | -3.347566 | 0.034754 | 2.653676 |
| O | -0.866365 | -5.374743 | -2.414202 |
| O | -7.460417 | -4.224443 | -4.069023 |
| O | -1.786306 | -1.201520 | 0.525595 |
| O | -7.693399 | -4.971715 | -1.188942 |
| O | -5.667855 | -0.054255 | 0.658505 |
| O | -4.199610 | -1.436107 | -1.012253 |
| O | -8.208105 | -6.071701 | 1.545297 |
| O | -8.907475 | -2.565223 | -2.040961 |
| O | -7.085303 | -3.402812 | 2.368133 |
| O | -9.255881 | -3.438946 | 0.594871 |
| O | -6.266332 | -0.877813 | 3.597189 |
| O | -3.193945 | 1.284104 | 0.045359 |
| O | -5.212293 | -3.952390 | -2.041134 |
| O | -10.737849 | -0.974564 | -0.258504 |
| O | 0.058328 | -5.066798 | 0.426182 |
| O | -5.562816 | -4.877546 | 0.622576 |
| O | -6.681690 | -2.526351 | -0.270178 |
| Nb | -0.979870 | -4.329439 | -0.904604 |
| Nb | -7.188632 | -3.486222 | -2.439811 |
| Nb | -3.569034 | -0.354036 | 0.667525 |
| Nb | -6.463637 | -1.589683 | 1.954898 |
| Nb | -6.078407 | -0.463567 | -1.410161 |
| Nb | -4.656246 | -3.440074 | -0.257432 |
| Nb | -7.621753 | -4.549454 | 0.766956 |
| Nb | -9.054637 | -1.626049 | -0.266205 |
| H | -1.333899 | -1.725627 | -0.212066 |
| H | -3.050530 | 0.960200 | 2.749633 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 35 |
| 3,-1 | 50 |
| 3,+1 | 17 |
| 3,+3 | 1 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -6.405447 | -1.651538 | -2.921010 | 0.3189786E+03 |
| 2 | -7.976097 | -0.111888 | -1.100424 | 0.3189743E+03 |
| 3 | -4.559496 | -2.319432 | 1.479400 | 0.3189154E+03 |
| 4 | -2.878686 | -4.193714 | -0.277060 | 0.3188959E+03 |
| 5 | -8.278610 | -0.974685 | 1.484332 | 0.3189694E+03 |
| 6 | -5.540071 | 1.047146 | -2.228484 | 0.3191994E+03 |
| 7 | -0.397782 | -2.604977 | -1.289259 | 0.3190691E+03 |
| 8 | -3.347566 | 0.034754 | 2.653676 | 0.3187808E+03 |
| 9 | -0.866365 | -5.374743 | -2.414202 | 0.3190988E+03 |
| 10 | -7.460417 | -4.224443 | -4.069023 | 0.3191721E+03 |
| 11 | -1.786306 | -1.201520 | 0.525595 | 0.3186450E+03 |
| 12 | -7.693399 | -4.971715 | -1.188942 | 0.3189699E+03 |
| 13 | -5.667855 | -0.054255 | 0.658505 | 0.3188749E+03 |
| 14 | -4.199610 | -1.436107 | -1.012253 | 0.3188998E+03 |
| 15 | -8.208105 | -6.071701 | 1.545297 | 0.3191749E+03 |
| 16 | -8.907475 | -2.565223 | -2.040961 | 0.3189711E+03 |
| 17 | -7.085303 | -3.402812 | 2.368133 | 0.3189741E+03 |
| 18 | -9.255881 | -3.438946 | 0.594871 | 0.3189712E+03 |
| 19 | -6.266332 | -0.877813 | 3.597189 | 0.3191953E+03 |
| 20 | -3.193945 | 1.284104 | 0.045359 | 0.3192374E+03 |
| 21 | -5.212293 | -3.952390 | -2.041134 | 0.3190082E+03 |
| 22 | -10.737849 | -0.974564 | -0.258504 | 0.3191749E+03 |
| 23 | 0.058328 | -5.066798 | 0.426182 | 0.3190930E+03 |
| 24 | -5.562816 | -4.877546 | 0.622576 | 0.3190185E+03 |
| 25 | -6.681690 | -2.526351 | -0.270178 | 0.3188235E+03 |
| 26 | -0.979870 | -4.329439 | -0.904604 | 0.1107180E+06 |
| 27 | -7.188632 | -3.486222 | -2.439811 | 0.1107181E+06 |
| 28 | -3.569034 | -0.354036 | 0.667525 | 0.1107181E+06 |
| 29 | -6.463637 | -1.589683 | 1.954898 | 0.1107181E+06 |
| 30 | -6.078407 | -0.463567 | -1.410161 | 0.1107181E+06 |
| 31 | -4.656246 | -3.440074 | -0.257432 | 0.1107182E+06 |
| 32 | -7.621753 | -4.549454 | 0.766956 | 0.1107181E+06 |
| 33 | -9.054637 | -1.626049 | -0.266205 | 0.1107181E+06 |
| 34 | -1.333899 | -1.725627 | -0.212066 | 0.4207864E+00 |
| 35 | -3.050530 | 0.960200 | 2.749633 | 0.4774142E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 36 | -7.835324 | -2.090373 | -0.269050 | 0.3429702E-01 | 0.1354559E+00 | 0.4071272E-01 | 0.1841801E+01 | 0.9559402E-02 | 0.3297109E-01 | -0.3207822E-01 | 0.8928725E-03 |
| 37 | -9.946504 | -1.280805 | -0.262082 | 0.1918064E+00 | 0.7040235E+00 | 0.1899477E+01 | 0.6244021E+01 | 0.1788738E-03 | 0.3005013E+00 | -0.4249968E+00 | -0.1244954E+00 |
| 38 | -6.545153 | -4.714931 | 0.687929 | 0.9356631E-01 | 0.3757434E+00 | 0.4343192E+00 | 0.3536614E+01 | 0.2082137E-01 | 0.1179930E+00 | -0.1420502E+00 | -0.2405719E-01 |
| 40 | -7.138640 | -3.507525 | 0.232368 | 0.4169089E-01 | 0.1629988E+00 | 0.6371250E-01 | 0.2119161E+01 | 0.7385667E-02 | 0.4155900E-01 | -0.4236830E-01 | -0.8092963E-03 |
| 41 | -8.473583 | -3.957608 | 0.672091 | 0.1222876E+00 | 0.4825209E+00 | 0.7691379E+00 | 0.4302634E+01 | 0.8274123E-02 | 0.1669248E+00 | -0.2132193E+00 | -0.4629454E-01 |
| 42 | -7.932401 | -5.355957 | 1.179364 | 0.1904242E+00 | 0.7108282E+00 | 0.1895664E+01 | 0.6110154E+01 | 0.1074924E-02 | 0.2994409E+00 | -0.4211748E+00 | -0.1217339E+00 |
| 44 | -4.612440 | -2.847561 | 0.647094 | 0.1016162E+00 | 0.3935606E+00 | 0.4951615E+00 | 0.3874417E+01 | 0.7295107E-02 | 0.1291275E+00 | -0.1598649E+00 | -0.3073736E-01 |
| 46 | -5.705177 | -2.965310 | -0.263214 | 0.7132004E-01 | 0.2752529E+00 | 0.2204904E+00 | 0.3070676E+01 | 0.2697614E-02 | 0.8109266E-01 | -0.9337210E-01 | -0.1227944E-01 |
| 48 | -7.415850 | -1.270168 | 1.695925 | 0.1251640E+00 | 0.4962900E+00 | 0.8134870E+00 | 0.4348537E+01 | 0.1926631E-01 | 0.1726373E+00 | -0.2212021E+00 | -0.4856480E-01 |
| 49 | -6.777609 | -2.523501 | -2.680192 | 0.1035605E+00 | 0.4094479E+00 | 0.5358405E+00 | 0.3843600E+01 | 0.1994873E-01 | 0.1338144E+00 | -0.1652668E+00 | -0.3145243E-01 |
| 50 | -6.578203 | -2.074476 | 0.807026 | 0.4483394E-01 | 0.1785288E+00 | 0.7826401E-01 | 0.2183986E+01 | 0.4501552E-02 | 0.4600081E-01 | -0.4736942E-01 | -0.1368614E-02 |
| 51 | -6.790092 | -2.545666 | 2.160723 | 0.1293418E+00 | 0.5078475E+00 | 0.8661729E+00 | 0.4488607E+01 | 0.2239196E-01 | 0.1796216E+00 | -0.2322813E+00 | -0.5265970E-01 |
| 53 | -6.390683 | -1.528495 | -0.823032 | 0.4398834E-01 | 0.1739872E+00 | 0.7432815E-01 | 0.2170993E+01 | 0.9843014E-02 | 0.4473642E-01 | -0.4597603E-01 | -0.1239611E-02 |
| 54 | -4.662619 | -0.204127 | 0.664952 | 0.9030784E-01 | 0.3429445E+00 | 0.3773961E+00 | 0.3652569E+01 | 0.4983929E-02 | 0.1093503E+00 | -0.1329644E+00 | -0.2361415E-01 |
| 56 | -4.826087 | -0.445304 | 2.940897 | 0.6658363E-02 | 0.2332845E-01 | 0.8998964E-03 | 0.6961024E+00 | 0.9622203E+00 | 0.4564699E-02 | -0.3297286E-02 | 0.1267413E-02 |
| 59 | -5.472110 | -1.970961 | 1.700763 | 0.9461398E-01 | 0.3689987E+00 | 0.4273301E+00 | 0.3668714E+01 | 0.1982805E-01 | 0.1179061E+00 | -0.1435625E+00 | -0.2565639E-01 |
| 61 | -3.902106 | -0.920553 | -0.205844 | 0.9626781E-01 | 0.3595443E+00 | 0.4301253E+00 | 0.3875513E+01 | 0.3317039E-01 | 0.1179832E+00 | -0.1460803E+00 | -0.2809709E-01 |
| 62 | -5.102807 | -0.968351 | -1.197941 | 0.8252108E-01 | 0.3212036E+00 | 0.3136404E+00 | 0.3355631E+01 | 0.1903420E-01 | 0.9844398E-01 | -0.1165870E+00 | -0.1814307E-01 |
| 63 | -1.030887 | -2.027911 | -0.550162 | 0.5016276E-01 | 0.1246970E+00 | 0.9680223E-01 | 0.3770446E+01 | 0.2768841E-01 | 0.4037299E-01 | -0.4957171E-01 | -0.9198724E-02 |
| 64 | -8.479752 | -0.839883 | -0.702725 | 0.1069923E+00 | 0.4241450E+00 | 0.5771448E+00 | 0.3917595E+01 | 0.2254932E-01 | 0.1399253E+00 | -0.1738144E+00 | -0.3388909E-01 |
| 65 | -8.966139 | -2.121303 | -1.194463 | 0.1136426E+00 | 0.4509474E+00 | 0.6565807E+00 | 0.4074326E+01 | 0.6921245E-02 | 0.1517124E+00 | -0.1906879E+00 | -0.3897550E-01 |
| 66 | -2.640563 | -0.812850 | 0.559139 | 0.1208561E+00 | 0.4996926E+00 | 0.7998162E+00 | 0.4074033E+01 | 0.9611364E-01 | 0.1681056E+00 | -0.2112881E+00 | -0.4318245E-01 |
| 67 | -6.930717 | -2.990686 | -1.320310 | 0.4482692E-01 | 0.1772833E+00 | 0.7699906E-01 | 0.2198755E+01 | 0.6075475E-02 | 0.4578899E-01 | -0.4725715E-01 | -0.1468161E-02 |
| 69 | -3.446915 | -0.132798 | 1.701003 | 0.1090830E+00 | 0.4232943E+00 | 0.6059764E+00 | 0.4054143E+01 | 0.1079009E+00 | 0.1420530E+00 | -0.1782825E+00 | -0.3622947E-01 |
| 70 | -0.917615 | -4.882781 | -1.703795 | 0.1761111E+00 | 0.6446580E+00 | 0.1563026E+01 | 0.5914639E+01 | 0.7037341E-02 | 0.2663146E+00 | -0.3714647E+00 | -0.1051501E+00 |
| 71 | -1.974972 | -4.254873 | -0.578460 | 0.1103581E+00 | 0.4765761E+00 | 0.6678049E+00 | 0.3671313E+01 | 0.8139006E-02 | 0.1523319E+00 | -0.1855197E+00 | -0.3318782E-01 |
| 73 | -5.863602 | -0.256014 | -0.333669 | 0.8320882E-01 | 0.3242520E+00 | 0.3196096E+00 | 0.3370385E+01 | 0.2430658E-01 | 0.9957758E-01 | -0.1180922E+00 | -0.1851458E-01 |
| 74 | -5.792931 | 0.337306 | -1.844153 | 0.1936375E+00 | 0.7266979E+00 | 0.1975883E+01 | 0.6145751E+01 | 0.6199859E-02 | 0.3072040E+00 | -0.4327335E+00 | -0.1255295E+00 |
| 75 | -7.654118 | -4.760809 | -0.261637 | 0.1170323E+00 | 0.4620445E+00 | 0.6969076E+00 | 0.4176114E+01 | 0.3286189E-02 | 0.1574053E+00 | -0.1992996E+00 | -0.4189423E-01 |
| 79 | -3.372092 | 0.516559 | 0.337596 | 0.1981503E+00 | 0.7496158E+00 | 0.2102644E+01 | 0.6191068E+01 | 0.1251962E-01 | 0.3183077E+00 | -0.4492115E+00 | -0.1309038E+00 |
| 80 | -4.081046 | -1.372650 | 1.090339 | 0.5356528E-01 | 0.2092698E+00 | 0.1182428E+00 | 0.2506372E+01 | 0.2578067E-01 | 0.5673280E-01 | -0.6114816E-01 | -0.4415351E-02 |
| 81 | -0.671050 | -3.418114 | -1.107211 | 0.1673480E+00 | 0.6187481E+00 | 0.1411470E+01 | 0.5659789E+01 | 0.1188628E-01 | 0.2490406E+00 | -0.3433943E+00 | -0.9435363E-01 |
| 83 | -7.450051 | -4.259023 | -1.774708 | 0.1157068E+00 | 0.4580657E+00 | 0.6824625E+00 | 0.4133170E+01 | 0.4272564E-02 | 0.1552303E+00 | -0.1959441E+00 | -0.4071384E-01 |
| 84 | -7.336241 | -3.940535 | 1.597843 | 0.1063832E+00 | 0.4203593E+00 | 0.5665174E+00 | 0.3915444E+01 | 0.1508495E-01 | 0.1386388E+00 | -0.1721877E+00 | -0.3354894E-01 |
| 85 | -6.155703 | -3.727039 | -2.224933 | 0.9902384E-01 | 0.3922020E+00 | 0.4861889E+00 | 0.3723943E+01 | 0.1705338E-01 | 0.1262227E+00 | -0.1543950E+00 | -0.2817224E-01 |
| 88 | -5.143825 | -4.191624 | 0.207174 | 0.1461126E+00 | 0.5649604E+00 | 0.1114755E+01 | 0.4943957E+01 | 0.3963330E-01 | 0.2105409E+00 | -0.2798417E+00 | -0.6930079E-01 |
| 89 | -4.959084 | -3.701940 | -1.196833 | 0.1380895E+00 | 0.5398591E+00 | 0.9925700E+00 | 0.4709053E+01 | 0.4135305E-01 | 0.1959026E+00 | -0.2568404E+00 | -0.6093779E-01 |
| 90 | -3.716646 | -3.832024 | -0.274271 | 0.1339741E+00 | 0.5766209E+00 | 0.1024451E+01 | 0.4192026E+01 | 0.8078250E-02 | 0.1968206E+00 | -0.2494859E+00 | -0.5266533E-01 |
| 91 | -6.251799 | -1.097858 | -2.197560 | 0.1329951E+00 | 0.5225798E+00 | 0.9193590E+00 | 0.4569339E+01 | 0.2917131E-01 | 0.1865901E+00 | -0.2425353E+00 | -0.5594519E-01 |
| 92 | -6.047292 | -0.798708 | 1.275951 | 0.8063477E-01 | 0.3136412E+00 | 0.2993921E+00 | 0.3306617E+01 | 0.2950207E-01 | 0.9548568E-01 | -0.1125611E+00 | -0.1707538E-01 |
| 93 | -6.359314 | -1.212198 | 2.825552 | 0.1934562E+00 | 0.7264624E+00 | 0.1972391E+01 | 0.6138153E+01 | 0.5577529E-02 | 0.3068745E+00 | -0.4321333E+00 | -0.1252589E+00 |
| 94 | -4.420960 | -2.396632 | -0.644185 | 0.7595688E-01 | 0.2953589E+00 | 0.2605919E+00 | 0.3178399E+01 | 0.9320973E-02 | 0.8834182E-01 | -0.1028439E+00 | -0.1450211E-01 |
| 95 | -8.086519 | -2.998547 | -2.220737 | 0.1202114E+00 | 0.4753965E+00 | 0.7419307E+00 | 0.4244241E+01 | 0.5872152E-02 | 0.1633035E+00 | -0.2077578E+00 | -0.4445435E-01 |
| 97 | -9.148345 | -2.578333 | 0.184199 | 0.1123989E+00 | 0.4476572E+00 | 0.6440840E+00 | 0.4029682E+01 | 0.5200693E-02 | 0.1497727E+00 | -0.1876311E+00 | -0.3785841E-01 |
| 98 | -7.077323 | -0.288278 | -1.240223 | 0.1309767E+00 | 0.5177589E+00 | 0.8952594E+00 | 0.4495820E+01 | 0.2425706E-01 | 0.1832828E+00 | -0.2371258E+00 | -0.5384304E-01 |
| 99 | -0.428246 | -4.719559 | -0.201520 | 0.1751841E+00 | 0.6421834E+00 | 0.1545477E+01 | 0.5885433E+01 | 0.8312902E-02 | 0.2645109E+00 | -0.3684759E+00 | -0.1039650E+00 |
| 100 | -3.119785 | 0.744518 | 2.724472 | 0.3394439E+00 | -0.1642981E+01 | 0.6125151E+01 | -0.6927776E+01 | 0.2535906E-02 | 0.2004284E+00 | -0.8116021E+00 | -0.6111737E+00 |
| 101 | -8.637192 | -1.290210 | 0.648605 | 0.1112955E+00 | 0.4385443E+00 | 0.6255073E+00 | 0.4046342E+01 | 0.1810061E-01 | 0.1470282E+00 | -0.1844204E+00 | -0.3739216E-01 |
| 102 | -1.436331 | -1.608838 | -0.048280 | 0.3004619E+00 | -0.1472263E+01 | 0.4940272E+01 | -0.6308750E+01 | 0.3572400E-02 | 0.1416286E+00 | -0.6513231E+00 | -0.5096944E+00 |
| 103 | -7.332435 | -3.877300 | -3.302926 | 0.1895053E+00 | 0.7117975E+00 | 0.1886126E+01 | 0.6052836E+01 | 0.5617432E-03 | 0.2981493E+00 | -0.4183493E+00 | -0.1201999E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 39 | -5.015469 | -0.671090 | -0.309077 | 0.3221711E-01 | 0.1063204E+00 | 0.1535227E-01 | 0.2114175E+01 | -0.3325510E+01 | 0.2708589E-01 | -0.2759169E-01 | -0.5057969E-03 |
| 43 | -6.939803 | -3.040917 | 0.997352 | 0.2285441E-01 | 0.7289815E-01 | 0.7067709E-02 | 0.1739857E+01 | -0.3412765E+01 | 0.1743437E-01 | -0.1664421E-01 | 0.7901656E-03 |
| 45 | -6.599017 | -2.149701 | -1.604406 | 0.2312947E-01 | 0.7384005E-01 | 0.7340887E-02 | 0.1752255E+01 | -0.3568844E+01 | 0.1769778E-01 | -0.1693555E-01 | 0.7622304E-03 |
| 47 | -4.866687 | -1.084590 | 1.047240 | 0.2810386E-01 | 0.9538367E-01 | 0.1098088E-01 | 0.1876790E+01 | -0.2371824E+01 | 0.2335624E-01 | -0.2286657E-01 | 0.4896750E-03 |
| 52 | -5.545670 | -1.827060 | -0.730923 | 0.2216936E-01 | 0.7087897E-01 | 0.6091735E-02 | 0.1700922E+01 | -0.2425748E+01 | 0.1683648E-01 | -0.1595321E-01 | 0.8832635E-03 |
| 55 | -4.861447 | -0.574388 | 2.574637 | 0.6442089E-02 | 0.2179122E-01 | 0.4806093E-03 | 0.7053038E+00 | -0.1940685E+01 | 0.4272262E-02 | -0.3096721E-02 | 0.1175542E-02 |
| 57 | -2.848780 | -2.480046 | 0.098771 | 0.5844170E-02 | 0.2001062E-01 | 0.3612125E-03 | 0.6529663E+00 | -0.1581299E+01 | 0.3879530E-02 | -0.2756406E-02 | 0.1123124E-02 |
| 60 | -5.781018 | -2.331022 | 0.760902 | 0.2456012E-01 | 0.8100846E-01 | 0.7486606E-02 | 0.1765225E+01 | -0.2138675E+01 | 0.1945967E-01 | -0.1866722E-01 | 0.7924476E-03 |
| 68 | -7.206215 | -3.741260 | -0.684843 | 0.2308182E-01 | 0.7405185E-01 | 0.7562426E-02 | 0.1741248E+01 | -0.4276645E+01 | 0.1771458E-01 | -0.1691621E-01 | 0.7983782E-03 |
| 72 | -8.003750 | -2.862292 | 0.109870 | 0.2064017E-01 | 0.6503807E-01 | 0.5348337E-02 | 0.1645512E+01 | -0.2884042E+01 | 0.1529888E-01 | -0.1433825E-01 | 0.9606347E-03 |
| 76 | -6.194006 | -3.259421 | -1.316932 | 0.2623248E-01 | 0.8978111E-01 | 0.8509112E-02 | 0.1777571E+01 | -0.1898085E+01 | 0.2161320E-01 | -0.2078112E-01 | 0.8320790E-03 |
| 77 | -6.410358 | -3.790222 | 0.246034 | 0.2482120E-01 | 0.8250415E-01 | 0.6901329E-02 | 0.1764041E+01 | -0.1799335E+01 | 0.1981489E-01 | -0.1900373E-01 | 0.8111516E-03 |
| 78 | -7.864194 | -2.462757 | -1.032509 | 0.2118229E-01 | 0.6765821E-01 | 0.5700595E-02 | 0.1651635E+01 | -0.2737699E+01 | 0.1593248E-01 | -0.1495041E-01 | 0.9820721E-03 |
| 82 | -7.471306 | -1.410147 | -0.638816 | 0.2071013E-01 | 0.6553922E-01 | 0.5212590E-02 | 0.1642164E+01 | -0.2524448E+01 | 0.1540762E-01 | -0.1443045E-01 | 0.9771797E-03 |
| 86 | -6.203570 | -1.289329 | 0.195467 | 0.2080616E-01 | 0.6689413E-01 | 0.6451609E-02 | 0.1621355E+01 | -0.6477180E+01 | 0.1566815E-01 | -0.1461277E-01 | 0.1055379E-02 |
| 87 | -4.256276 | -1.687694 | 0.329959 | 0.2784159E-01 | 0.9527161E-01 | 0.1086334E-01 | 0.1849863E+01 | -0.2331487E+01 | 0.2322191E-01 | -0.2262592E-01 | 0.5959898E-03 |
| 96 | -7.609261 | -1.786882 | 0.482175 | 0.2126185E-01 | 0.6849996E-01 | 0.5800689E-02 | 0.1641565E+01 | -0.2668424E+01 | 0.1610196E-01 | -0.1507892E-01 | 0.1023032E-02 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 58 | -5.380199 | -1.601956 | 0.178211 | 0.1273717E-01 | 0.4913859E-01 | 0.8245413E-03 | 0.9741938E+00 | -0.8837050E-01 | 0.1018437E-01 | -0.8084091E-02 | 0.2100278E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 49 | 1 | 4 | 2.052071 | 2.052444 | 25 |
| 2 | 91 | 1 | 20 | 1.949588 | 1.949851 | 23 |
| 3 | 71 | 2 | 6 | 2.004429 | 2.004464 | 23 |
| 4 | 81 | 2 | 9 | 1.860258 | 1.860287 | 22 |
| 5 | 70 | 2 | 11 | 1.839682 | 1.839713 | 23 |
| 6 | 99 | 2 | 31 | 1.841886 | 1.841918 | 23 |
| 7 | 98 | 3 | 20 | 1.954698 | 1.954964 | 23 |
| 8 | 64 | 3 | 35 | 2.037609 | 2.037971 | 24 |
| 9 | 103 | 4 | 12 | 1.809190 | 1.809191 | 23 |
| 10 | 83 | 4 | 14 | 2.006528 | 2.006822 | 23 |
| 11 | 95 | 4 | 21 | 1.990413 | 1.990707 | 23 |
| 12 | 85 | 4 | 29 | 2.069341 | 2.069675 | 25 |
| 13 | 67 | 4 | 34 | 2.426035 | 2.426067 | 27 |
| 14 | 80 | 5 | 16 | 2.345834 | 2.346165 | 27 |
| 15 | 59 | 5 | 17 | 2.093893 | 2.094197 | 25 |
| 16 | 44 | 5 | 26 | 2.069247 | 2.069659 | 25 |
| 17 | 90 | 6 | 26 | 1.930823 | 1.930948 | 23 |
| 18 | 48 | 7 | 17 | 1.973267 | 1.973581 | 23 |
| 19 | 101 | 7 | 35 | 2.022591 | 2.022956 | 24 |
| 20 | 74 | 8 | 20 | 1.800475 | 1.800493 | 23 |
| 21 | 63 | 9 | 22 | 1.676281 | 1.677998 | 23 |
| 22 | 69 | 10 | 16 | 2.035928 | 2.036556 | 25 |
| 23 | 100 | 10 | 23 | 0.976672 | 0.976762 | 16 |
| 24 | 56 | 10 | 27 | 3.200342 | 3.231494 | 35 |
| 25 | 66 | 13 | 16 | 1.979013 | 1.981211 | 23 |
| 26 | 102 | 13 | 22 | 1.011684 | 1.011776 | 17 |
| 27 | 75 | 14 | 33 | 2.002242 | 2.002571 | 23 |
| 28 | 54 | 15 | 16 | 2.120141 | 2.120477 | 25 |
| 29 | 92 | 15 | 17 | 2.161353 | 2.161798 | 25 |
| 30 | 73 | 15 | 20 | 2.148364 | 2.148724 | 25 |
| 31 | 61 | 16 | 18 | 2.095270 | 2.095481 | 25 |
| 32 | 79 | 16 | 28 | 1.792005 | 1.792035 | 21 |
| 33 | 51 | 17 | 24 | 1.960782 | 1.961033 | 23 |
| 34 | 93 | 17 | 27 | 1.800779 | 1.800791 | 23 |
| 35 | 50 | 17 | 34 | 2.424017 | 2.424025 | 27 |
| 36 | 62 | 18 | 20 | 2.152683 | 2.153039 | 25 |
| 37 | 94 | 18 | 26 | 2.189556 | 2.189992 | 25 |
| 38 | 42 | 19 | 33 | 1.807446 | 1.807447 | 23 |
| 39 | 53 | 20 | 34 | 2.432816 | 2.432827 | 27 |
| 40 | 65 | 21 | 35 | 2.013321 | 2.013655 | 23 |
| 41 | 84 | 24 | 33 | 2.041159 | 2.041538 | 24 |
| 42 | 41 | 25 | 33 | 1.983234 | 1.983511 | 23 |
| 43 | 97 | 25 | 35 | 2.017063 | 2.017386 | 23 |
| 44 | 89 | 26 | 29 | 1.937331 | 1.937663 | 23 |
| 45 | 88 | 26 | 32 | 1.913795 | 1.914024 | 23 |
| 46 | 46 | 26 | 34 | 2.222043 | 2.222052 | 25 |
| 47 | 37 | 30 | 35 | 1.804909 | 1.804909 | 23 |
| 48 | 38 | 32 | 33 | 2.089907 | 2.090262 | 25 |
| 49 | 40 | 33 | 34 | 2.460144 | 2.460165 | 27 |
| 50 | 36 | 34 | 35 | 2.537998 | 2.538002 | 29 |
Timing
| Factor | |
|---|---|
| Cpu | 8339.08 |
| System | 634.14 |
| Elapsed | 9236.26 |
Report data
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