GENERAL INFO
| Title: | /AsMoW As01Mo06W06O40-1H-iso-1614966 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115849 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HAsMo6O40W6 |
| 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: | -2 |
| 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 | 0.76 |
| System | 0.05 |
| Elapsed | 2.43 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.50 |
| System | 0.07 |
| Elapsed | 2.18 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.60 |
| System | 0.07 |
| Elapsed | 2.35 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.01 |
| System | 0.05 |
| Elapsed | 1.46 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 2.69 |
| System | 0.09 |
| Elapsed | 3.37 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -384.6815 | eV |
| Kinetic Energy | 411.6629 | eV |
| Coulomb (Steric+OrbInt) Energy | -113.9301 | eV |
| XC Energy | -356.6325 | eV |
| Solvation | -5.0705 | eV |
| Total Bonding Energy | -448.6518 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000080566 |
| Orthogonalized Fragments: | 0.00042753054163 |
| SCF: | 0.00025253215162 |
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 |
|---|---|---|---|
| -5.88754954 | 9.26307499 | -2.75993971 | 11.31746726 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 14.93676430 | -29.91436516 | 15.98751813 | -0.15444569 | -7.43157826 | -14.78231861 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 3.981945 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 49.200 | 41.381 | 227.699 | 318.280 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 129.561 | 131.338 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 224.321 | 230.282 | |
| G (kJ.mol-1 // kcal.mol-1) | -43133.4 // -10309.1 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| W | 0.086514 | -2.516306 | 2.563026 |
| W | -0.074544 | -2.541980 | -2.557363 |
| W | 2.540450 | -2.594466 | 0.136563 |
| W | -2.468207 | 2.524133 | 0.072260 |
| W | -2.541083 | -2.554920 | -0.124994 |
| W | -2.592035 | 0.111136 | 2.529661 |
| Mo | 0.181167 | 2.522403 | -2.633187 |
| Mo | -0.117900 | 2.535324 | 2.619316 |
| Mo | 2.518666 | 2.590709 | -0.076680 |
| Mo | -2.541035 | -0.146310 | -2.606027 |
| Mo | 2.589046 | -0.108091 | 2.543367 |
| Mo | 2.623015 | 0.085981 | -2.509666 |
| O | 0.960714 | -0.971989 | 0.969794 |
| O | -0.972585 | -0.987038 | -0.995789 |
| O | 0.990937 | 0.981525 | -0.991237 |
| O | -1.002894 | 0.989085 | 0.933879 |
| O | -3.005572 | -1.150424 | 1.149148 |
| O | 3.015614 | -1.194039 | -1.153243 |
| O | -2.982094 | 1.167843 | -1.083541 |
| O | 3.012298 | 1.155332 | 1.131635 |
| O | 1.136670 | -1.141151 | -2.990789 |
| O | 1.184311 | 1.178593 | 2.998040 |
| O | -1.177283 | 1.160635 | -2.981449 |
| O | -1.156151 | -1.124779 | 2.994762 |
| O | -1.128388 | 2.991871 | -1.120530 |
| O | -1.151210 | -2.987131 | 1.146736 |
| O | 1.151217 | 3.016778 | 1.163443 |
| O | 1.153244 | -3.015716 | -1.153759 |
| O | 3.419742 | -1.529491 | 1.495434 |
| O | -3.415752 | -1.492772 | -1.507973 |
| O | 3.406574 | 1.523620 | -1.543221 |
| O | -3.386279 | 1.539985 | 1.524555 |
| O | 1.521134 | -1.498834 | 3.399732 |
| O | 1.521711 | 1.498960 | -3.464019 |
| O | -1.510292 | 1.496578 | 3.427888 |
| O | -1.533089 | -1.524658 | -3.446651 |
| O | -1.518896 | -3.395429 | -1.536129 |
| O | -1.511883 | 3.382228 | 1.504423 |
| O | 1.502272 | -3.410180 | 1.530339 |
| O | 1.515698 | 3.414716 | -1.549730 |
| O | -0.233764 | -3.704585 | 3.766321 |
| O | 0.238218 | -3.733671 | -3.759692 |
| O | -0.194952 | 3.724146 | -3.791680 |
| O | 0.184713 | 3.740370 | 3.792033 |
| O | 3.726814 | -3.799622 | -0.178012 |
| O | 3.718839 | 3.775391 | 0.216229 |
| O | -3.749859 | 3.836975 | -0.217641 |
| O | -3.740579 | -3.748332 | 0.190290 |
| O | -3.763562 | 0.228029 | -3.740720 |
| O | -3.788169 | -0.204138 | 3.725084 |
| O | 3.785442 | 0.209581 | 3.722782 |
| O | 3.788640 | -0.239018 | -3.719169 |
| As | 0.005676 | 0.006199 | -0.030232 |
| H | -4.371176 | 3.840946 | -0.977316 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 54 |
| 3,-1 | 82 |
| 3,+1 | 39 |
| 3,+3 | 10 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 0.086514 | -2.516306 | 2.563026 | 0.4361414E+07 |
| 2 | -0.074544 | -2.541980 | -2.557363 | 0.4361413E+07 |
| 3 | 2.540450 | -2.594466 | 0.136563 | 0.4361414E+07 |
| 4 | -2.468207 | 2.524133 | 0.072260 | 0.4361413E+07 |
| 5 | -2.541083 | -2.554920 | -0.124994 | 0.4361414E+07 |
| 6 | -2.592035 | 0.111136 | 2.529661 | 0.4361414E+07 |
| 7 | 0.181167 | 2.522403 | -2.633187 | 0.1240647E+06 |
| 8 | -0.117900 | 2.535324 | 2.619316 | 0.1240647E+06 |
| 9 | 2.518666 | 2.590709 | -0.076680 | 0.1240647E+06 |
| 10 | -2.541035 | -0.146310 | -2.606027 | 0.1240647E+06 |
| 11 | 2.589046 | -0.108091 | 2.543367 | 0.1240647E+06 |
| 12 | 2.623015 | 0.085981 | -2.509666 | 0.1240647E+06 |
| 13 | 0.960714 | -0.971989 | 0.969794 | 0.3190254E+03 |
| 14 | -0.972585 | -0.987038 | -0.995789 | 0.3190172E+03 |
| 15 | 0.990937 | 0.981525 | -0.991237 | 0.3190460E+03 |
| 16 | -1.002894 | 0.989085 | 0.933879 | 0.3190127E+03 |
| 17 | -3.005572 | -1.150424 | 1.149148 | 0.3188739E+03 |
| 18 | 3.015614 | -1.194039 | -1.153243 | 0.3189567E+03 |
| 19 | -2.982094 | 1.167843 | -1.083541 | 0.3190200E+03 |
| 20 | 3.012298 | 1.155332 | 1.131635 | 0.3190276E+03 |
| 21 | 1.136670 | -1.141151 | -2.990789 | 0.3189478E+03 |
| 22 | 1.184311 | 1.178593 | 2.998040 | 0.3190266E+03 |
| 23 | -1.177283 | 1.160635 | -2.981449 | 0.3190105E+03 |
| 24 | -1.156151 | -1.124779 | 2.994762 | 0.3188768E+03 |
| 25 | -1.128388 | 2.991871 | -1.120530 | 0.3190053E+03 |
| 26 | -1.151210 | -2.987131 | 1.146736 | 0.3188729E+03 |
| 27 | 1.151217 | 3.016778 | 1.163443 | 0.3190410E+03 |
| 28 | 1.153244 | -3.015716 | -1.153759 | 0.3188750E+03 |
| 29 | 3.419742 | -1.529491 | 1.495434 | 0.3190565E+03 |
| 30 | -3.415752 | -1.492772 | -1.507973 | 0.3190636E+03 |
| 31 | 3.406574 | 1.523620 | -1.543221 | 0.3191491E+03 |
| 32 | -3.386279 | 1.539985 | 1.524555 | 0.3190173E+03 |
| 33 | 1.521134 | -1.498834 | 3.399732 | 0.3190596E+03 |
| 34 | 1.521711 | 1.498960 | -3.464019 | 0.3191559E+03 |
| 35 | -1.510292 | 1.496578 | 3.427888 | 0.3190645E+03 |
| 36 | -1.533089 | -1.524658 | -3.446651 | 0.3190782E+03 |
| 37 | -1.518896 | -3.395429 | -1.536129 | 0.3189961E+03 |
| 38 | -1.511883 | 3.382228 | 1.504423 | 0.3190819E+03 |
| 39 | 1.502272 | -3.410180 | 1.530339 | 0.3189949E+03 |
| 40 | 1.515698 | 3.414716 | -1.549730 | 0.3191359E+03 |
| 41 | -0.233764 | -3.704585 | 3.766321 | 0.3194245E+03 |
| 42 | 0.238218 | -3.733671 | -3.759692 | 0.3194245E+03 |
| 43 | -0.194952 | 3.724146 | -3.791680 | 0.3195784E+03 |
| 44 | 0.184713 | 3.740370 | 3.792033 | 0.3195858E+03 |
| 45 | 3.726814 | -3.799622 | -0.178012 | 0.3194308E+03 |
| 46 | 3.718839 | 3.775391 | 0.216229 | 0.3195732E+03 |
| 47 | -3.749859 | 3.836975 | -0.217641 | 0.3186818E+03 |
| 48 | -3.740579 | -3.748332 | 0.190290 | 0.3194249E+03 |
| 49 | -3.763562 | 0.228029 | -3.740720 | 0.3195835E+03 |
| 50 | -3.788169 | -0.204138 | 3.725084 | 0.3194294E+03 |
| 51 | 3.785442 | 0.209581 | 3.722782 | 0.3195780E+03 |
| 52 | 3.788640 | -0.239018 | -3.719169 | 0.3195757E+03 |
| 53 | 0.005676 | 0.006199 | -0.030232 | 0.4276079E+05 |
| 54 | -4.371176 | 3.840946 | -0.977316 | 0.4433775E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 55 | -1.719033 | -1.732462 | -0.550779 | 0.4818750E-01 | 0.1974748E+00 | 0.9411706E-01 | 0.2226686E+01 | 0.1290775E-01 | 0.5123389E-01 | -0.5309908E-01 | -0.1865195E-02 |
| 58 | -1.723117 | -0.556451 | -1.765224 | 0.4401528E-01 | 0.1872245E+00 | 0.8155214E-01 | 0.2019558E+01 | 0.1343781E-01 | 0.4695869E-01 | -0.4711126E-01 | -0.1525737E-03 |
| 59 | -1.760901 | 0.542694 | 1.695039 | 0.4457847E-01 | 0.1807772E+00 | 0.7735590E-01 | 0.2136379E+01 | 0.1685009E-01 | 0.4622155E-01 | -0.4724880E-01 | -0.1027256E-02 |
| 64 | -2.935324 | 1.987826 | 0.843141 | 0.1312654E+00 | 0.5103499E+00 | 0.8797002E+00 | 0.4577858E+01 | 0.2067642E-01 | 0.1824045E+00 | -0.2372216E+00 | -0.5481706E-01 |
| 68 | -3.190888 | -3.201449 | 0.045091 | 0.2548852E+00 | 0.9262907E+00 | 0.3506076E+01 | 0.7622664E+01 | 0.1478458E-02 | 0.4485819E+00 | -0.6655911E+00 | -0.2170092E+00 |
| 69 | -2.987101 | -1.978167 | -0.859426 | 0.1403413E+00 | 0.5500180E+00 | 0.1035548E+01 | 0.4748378E+01 | 0.3335232E-01 | 0.2004902E+00 | -0.2634760E+00 | -0.6298573E-01 |
| 71 | -2.772362 | -1.804551 | 0.551685 | 0.1350713E+00 | 0.5711581E+00 | 0.1023510E+01 | 0.4290048E+01 | 0.9975146E-02 | 0.1972887E+00 | -0.2517878E+00 | -0.5449914E-01 |
| 73 | -3.162092 | 3.206851 | -0.109464 | 0.1754538E+00 | 0.6865479E+00 | 0.1705868E+01 | 0.5519256E+01 | 0.1134574E+00 | 0.2723094E+00 | -0.3729817E+00 | -0.1006724E+00 |
| 76 | -0.850064 | 2.965990 | 2.021400 | 0.1238831E+00 | 0.4880494E+00 | 0.7809736E+00 | 0.4346796E+01 | 0.5757229E-01 | 0.1697354E+00 | -0.2174584E+00 | -0.4772301E-01 |
| 78 | -1.824593 | -0.544883 | 2.761783 | 0.1357512E+00 | 0.5724315E+00 | 0.1032047E+01 | 0.4316471E+01 | 0.1078350E-01 | 0.1983588E+00 | -0.2536096E+00 | -0.5525088E-01 |
| 79 | -1.817051 | 0.544578 | -2.784643 | 0.1361901E+00 | 0.5725958E+00 | 0.1017040E+01 | 0.4338511E+01 | 0.1678207E-01 | 0.1989415E+00 | -0.2547341E+00 | -0.5579256E-01 |
| 81 | -2.754652 | 0.541307 | -1.805012 | 0.9850957E-01 | 0.4025424E+00 | 0.4906024E+00 | 0.3596932E+01 | 0.2197401E-01 | 0.1274203E+00 | -0.1542050E+00 | -0.2678470E-01 |
| 83 | -2.005161 | 0.844732 | 2.987855 | 0.1320951E+00 | 0.5196907E+00 | 0.9102140E+00 | 0.4543035E+01 | 0.2054802E-01 | 0.1849890E+00 | -0.2400553E+00 | -0.5506632E-01 |
| 84 | -3.195638 | 0.053680 | -3.213008 | 0.2446479E+00 | 0.8733170E+00 | 0.3174983E+01 | 0.7551102E+01 | 0.4039890E-02 | 0.4203239E+00 | -0.6223185E+00 | -0.2019946E+00 |
| 85 | -1.984571 | -2.983766 | -0.874786 | 0.1460163E+00 | 0.5748491E+00 | 0.1132567E+01 | 0.4853572E+01 | 0.3819563E-01 | 0.2120612E+00 | -0.2804100E+00 | -0.6834888E-01 |
| 86 | -1.797846 | -2.768338 | 0.552461 | 0.1420717E+00 | 0.5986059E+00 | 0.1136050E+01 | 0.4452987E+01 | 0.9699234E-02 | 0.2108337E+00 | -0.2720159E+00 | -0.6118220E-01 |
| 89 | -1.745472 | 2.756537 | -0.567610 | 0.1751774E+00 | 0.7282258E+00 | 0.1752663E+01 | 0.5189719E+01 | 0.1746139E-01 | 0.2788413E+00 | -0.3756261E+00 | -0.9678483E-01 |
| 90 | -1.945918 | 2.959754 | 0.837281 | 0.1506576E+00 | 0.5905610E+00 | 0.1198705E+01 | 0.4977371E+01 | 0.2635695E-01 | 0.2209035E+00 | -0.2941668E+00 | -0.7326329E-01 |
| 91 | -1.995574 | -0.875784 | -3.030900 | 0.1485370E+00 | 0.5770752E+00 | 0.1147238E+01 | 0.4974757E+01 | 0.6205239E-01 | 0.2157962E+00 | -0.2873237E+00 | -0.7152744E-01 |
| 93 | -0.000225 | -2.891341 | -0.006051 | 0.5492816E-02 | 0.2200391E-01 | 0.6681791E-03 | 0.5355152E+00 | 0.2733052E+01 | 0.4158294E-02 | -0.2815611E-02 | 0.1342683E-02 |
| 97 | -1.702091 | 1.724801 | 0.495895 | 0.5959693E-01 | 0.2417675E+00 | 0.1518982E+00 | 0.2591721E+01 | 0.1615217E-01 | 0.6640267E-01 | -0.7236347E-01 | -0.5960791E-02 |
| 101 | 0.572637 | -1.790820 | -2.771712 | 0.1541605E+00 | 0.6460268E+00 | 0.1344515E+01 | 0.4727716E+01 | 0.1277700E-01 | 0.2349308E+00 | -0.3083548E+00 | -0.7342407E-01 |
| 102 | -0.847481 | -1.990883 | -3.009318 | 0.1273415E+00 | 0.5021262E+00 | 0.8415417E+00 | 0.4423341E+01 | 0.2549927E-01 | 0.1762325E+00 | -0.2269335E+00 | -0.5070096E-01 |
| 105 | -0.039909 | 2.905771 | 0.075112 | 0.5613740E-02 | 0.2280429E-01 | 0.7188071E-03 | 0.5358177E+00 | 0.2894440E+01 | 0.4309838E-02 | -0.2918603E-02 | 0.1391235E-02 |
| 106 | -0.065533 | -0.038274 | -2.873491 | 0.5394421E-02 | 0.2155390E-01 | 0.6318522E-03 | 0.5304714E+00 | 0.2991814E+01 | 0.4068723E-02 | -0.2748969E-02 | 0.1319753E-02 |
| 108 | 0.514251 | -1.706845 | 1.727417 | 0.4796322E-01 | 0.1956095E+00 | 0.9289230E-01 | 0.2230508E+01 | 0.1215644E-01 | 0.5078111E-01 | -0.5265984E-01 | -0.1878729E-02 |
| 109 | -0.841424 | -2.976003 | -2.002656 | 0.1356501E+00 | 0.5345788E+00 | 0.9630760E+00 | 0.4616383E+01 | 0.2995206E-01 | 0.1919223E+00 | -0.2501999E+00 | -0.5827762E-01 |
| 111 | -0.534812 | 1.800732 | -2.797668 | 0.1267455E+00 | 0.5304140E+00 | 0.8685008E+00 | 0.4154822E+01 | 0.1258272E-01 | 0.1802263E+00 | -0.2278491E+00 | -0.4762281E-01 |
| 112 | -0.554050 | 1.731187 | 1.742793 | 0.3908204E-01 | 0.1642481E+00 | 0.6068354E-01 | 0.1888317E+01 | 0.1035670E-01 | 0.4029771E-01 | -0.3953338E-01 | 0.7643229E-03 |
| 113 | -0.855336 | 1.974310 | 3.024918 | 0.1434142E+00 | 0.5652929E+00 | 0.1073291E+01 | 0.4789902E+01 | 0.5979568E-01 | 0.2070362E+00 | -0.2727492E+00 | -0.6571299E-01 |
| 115 | -0.515500 | -1.726631 | -1.738984 | 0.4870676E-01 | 0.1985964E+00 | 0.9620354E-01 | 0.2254017E+01 | 0.1881650E-01 | 0.5175105E-01 | -0.5385300E-01 | -0.2101951E-02 |
| 116 | -0.576700 | -1.771639 | 2.776810 | 0.1484986E+00 | 0.6283468E+00 | 0.1257461E+01 | 0.4566860E+01 | 0.9382848E-02 | 0.2242900E+00 | -0.2914932E+00 | -0.6720327E-01 |
| 118 | -0.505704 | 2.750530 | -1.837189 | 0.9923404E-01 | 0.4090796E+00 | 0.5034175E+00 | 0.3582942E+01 | 0.1344032E-01 | 0.1292511E+00 | -0.1562323E+00 | -0.2698122E-01 |
| 120 | 0.573473 | 1.717521 | -1.775470 | 0.4456721E-01 | 0.1897419E+00 | 0.8433873E-01 | 0.2034584E+01 | 0.1025392E-01 | 0.4770890E-01 | -0.4798232E-01 | -0.2734210E-03 |
| 121 | -0.465214 | -0.471966 | -0.495464 | 0.1868360E+00 | 0.5192088E+00 | 0.1396058E+01 | 0.8104113E+01 | 0.2747848E-02 | 0.2618568E+00 | -0.3939113E+00 | -0.1320546E+00 |
| 122 | -0.001656 | 0.043657 | 2.887281 | 0.5161944E-02 | 0.2075361E-01 | 0.5806508E-03 | 0.5119273E+00 | 0.4732183E+01 | 0.3901616E-02 | -0.2614830E-02 | 0.1286787E-02 |
| 125 | -0.481135 | 0.479518 | 0.431463 | 0.1824918E+00 | 0.4944995E+00 | 0.1297859E+01 | 0.8181879E+01 | 0.1176755E-01 | 0.2509972E+00 | -0.3783695E+00 | -0.1273723E+00 |
| 129 | 0.094133 | -3.187501 | -3.208816 | 0.2546746E+00 | 0.9265019E+00 | 0.3502848E+01 | 0.7610439E+01 | 0.3735259E-02 | 0.4482122E+00 | -0.6647990E+00 | -0.2165868E+00 |
| 131 | -0.086289 | -3.160097 | 3.214874 | 0.2548744E+00 | 0.9262814E+00 | 0.3505919E+01 | 0.7622203E+01 | 0.1136962E-02 | 0.4485596E+00 | -0.6655488E+00 | -0.2169892E+00 |
| 132 | -0.571267 | -2.751336 | 1.805286 | 0.1399907E+00 | 0.5894811E+00 | 0.1100385E+01 | 0.4412066E+01 | 0.7262265E-02 | 0.2066147E+00 | -0.2658592E+00 | -0.5924448E-01 |
| 135 | -0.019812 | 3.165731 | -3.252843 | 0.2435648E+00 | 0.8729752E+00 | 0.3154333E+01 | 0.7498401E+01 | 0.1320626E-02 | 0.4182425E+00 | -0.6182411E+00 | -0.1999987E+00 |
| 136 | 0.043631 | 3.180765 | 3.247123 | 0.2454045E+00 | 0.8664373E+00 | 0.3174199E+01 | 0.7650331E+01 | 0.1083760E-02 | 0.4205950E+00 | -0.6245808E+00 | -0.2039857E+00 |
| 137 | 0.465093 | -0.465302 | 0.451961 | 0.1877865E+00 | 0.5196087E+00 | 0.1404556E+01 | 0.8166655E+01 | 0.2935223E-02 | 0.2634125E+00 | -0.3969228E+00 | -0.1335103E+00 |
| 138 | 0.480064 | 0.476720 | -0.494091 | 0.1908173E+00 | 0.5336374E+00 | 0.1468757E+01 | 0.8167011E+01 | 0.7707954E-03 | 0.2705322E+00 | -0.4076550E+00 | -0.1371228E+00 |
| 142 | 0.570407 | 1.814518 | 2.800361 | 0.1387849E+00 | 0.5819157E+00 | 0.1057875E+01 | 0.4405449E+01 | 0.1871729E-01 | 0.2038026E+00 | -0.2621263E+00 | -0.5832369E-01 |
| 143 | 1.978399 | 3.002820 | -0.855086 | 0.1282821E+00 | 0.4995887E+00 | 0.8350851E+00 | 0.4500669E+01 | 0.4635313E-01 | 0.1769516E+00 | -0.2290060E+00 | -0.5205441E-01 |
| 144 | 0.848958 | -1.963647 | 2.988732 | 0.1414165E+00 | 0.5550265E+00 | 0.1053695E+01 | 0.4765766E+01 | 0.3483093E-01 | 0.2027180E+00 | -0.2666795E+00 | -0.6396141E-01 |
| 148 | 1.740613 | -0.531388 | 1.722770 | 0.4160752E-01 | 0.1759247E+00 | 0.7096651E-01 | 0.1956918E+01 | 0.1259946E-01 | 0.4366538E-01 | -0.4334958E-01 | 0.3157959E-03 |
| 149 | 1.835243 | -0.557998 | -2.746281 | 0.1173149E+00 | 0.4895777E+00 | 0.7303473E+00 | 0.3957129E+01 | 0.4744085E-02 | 0.1623181E+00 | -0.2022417E+00 | -0.3992362E-01 |
| 150 | 1.975266 | -3.010671 | 0.878143 | 0.1511775E+00 | 0.5982112E+00 | 0.1227686E+01 | 0.4942015E+01 | 0.4155532E-01 | 0.2228839E+00 | -0.2962150E+00 | -0.7333110E-01 |
| 152 | 1.843704 | 0.569114 | 2.765496 | 0.1255429E+00 | 0.5268474E+00 | 0.8538713E+00 | 0.4117010E+01 | 0.8215393E-02 | 0.1781844E+00 | -0.2246569E+00 | -0.4647255E-01 |
| 153 | 2.029771 | 0.825903 | -2.990672 | 0.1088327E+00 | 0.4227508E+00 | 0.5811401E+00 | 0.4043843E+01 | 0.2312833E-01 | 0.1416892E+00 | -0.1776907E+00 | -0.3600152E-01 |
| 155 | 1.720220 | 1.750712 | -0.524505 | 0.4397926E-01 | 0.1853075E+00 | 0.8079252E-01 | 0.2037668E+01 | 0.9767825E-02 | 0.4661770E-01 | -0.4690855E-01 | -0.2908415E-03 |
| 157 | 1.770885 | 0.524307 | -1.716755 | 0.4373797E-01 | 0.1846880E+00 | 0.7985558E-01 | 0.2025842E+01 | 0.2661952E-01 | 0.4637085E-01 | -0.4656971E-01 | -0.1988612E-03 |
| 158 | 1.713504 | -1.745129 | 0.542552 | 0.4497710E-01 | 0.1820812E+00 | 0.7869241E-01 | 0.2152784E+01 | 0.1367135E-01 | 0.4667944E-01 | -0.4783857E-01 | -0.1159130E-02 |
| 159 | 2.011651 | -0.841215 | 2.974117 | 0.1318769E+00 | 0.5166520E+00 | 0.8891188E+00 | 0.4557178E+01 | 0.4678688E-01 | 0.1842118E+00 | -0.2392606E+00 | -0.5504879E-01 |
| 160 | 1.791557 | 2.797288 | 0.580855 | 0.1473995E+00 | 0.6192342E+00 | 0.1206767E+01 | 0.4577043E+01 | 0.2376711E-01 | 0.2212999E+00 | -0.2877913E+00 | -0.6649138E-01 |
| 161 | 2.761691 | 1.827907 | 0.560126 | 0.1318705E+00 | 0.5494483E+00 | 0.9422547E+00 | 0.4284820E+01 | 0.7474149E-02 | 0.1896700E+00 | -0.2419779E+00 | -0.5230792E-01 |
| 162 | 2.964855 | 2.015546 | -0.845577 | 0.1121229E+00 | 0.4340773E+00 | 0.6182809E+00 | 0.4138755E+01 | 0.2667762E-01 | 0.1472020E+00 | -0.1858847E+00 | -0.3868270E-01 |
| 163 | 2.776902 | -1.846319 | -0.547899 | 0.1318228E+00 | 0.5551613E+00 | 0.9676227E+00 | 0.4238170E+01 | 0.1188082E-01 | 0.1905630E+00 | -0.2423358E+00 | -0.5177273E-01 |
| 164 | 2.990127 | -2.015241 | 0.858337 | 0.1448117E+00 | 0.5709164E+00 | 0.1114933E+01 | 0.4819997E+01 | 0.3538106E-01 | 0.2098117E+00 | -0.2768943E+00 | -0.6708261E-01 |
| 165 | 3.161384 | 3.224755 | 0.078982 | 0.2433362E+00 | 0.8690475E+00 | 0.3140529E+01 | 0.7520513E+01 | 0.1100905E-02 | 0.4171614E+00 | -0.6170609E+00 | -0.1998995E+00 |
| 166 | 2.811734 | -0.592056 | -1.789825 | 0.1427022E+00 | 0.6031230E+00 | 0.1134295E+01 | 0.4452375E+01 | 0.1997652E-01 | 0.2124093E+00 | -0.2740378E+00 | -0.6162850E-01 |
| 167 | 2.903029 | -0.025690 | -0.000789 | 0.5179843E-02 | 0.2074623E-01 | 0.5903604E-03 | 0.5150723E+00 | 0.2923584E+01 | 0.3902948E-02 | -0.2619337E-02 | 0.1283611E-02 |
| 168 | 3.005745 | -0.857766 | 1.977209 | 0.1314757E+00 | 0.5171914E+00 | 0.8879382E+00 | 0.4529366E+01 | 0.4519192E-01 | 0.1838048E+00 | -0.2383117E+00 | -0.5450694E-01 |
| 169 | 3.246612 | -0.086994 | -3.157572 | 0.2437873E+00 | 0.8700046E+00 | 0.3150971E+01 | 0.7535465E+01 | 0.1765792E-02 | 0.4181628E+00 | -0.6188245E+00 | -0.2006617E+00 |
| 170 | 3.229573 | 0.061350 | 3.174815 | 0.2445853E+00 | 0.8678502E+00 | 0.3158931E+01 | 0.7595432E+01 | 0.1353004E-02 | 0.4192957E+00 | -0.6216289E+00 | -0.2023332E+00 |
| 171 | 3.183298 | -3.247470 | -0.033352 | 0.2556126E+00 | 0.9247894E+00 | 0.3516981E+01 | 0.7671389E+01 | 0.1028222E-02 | 0.4497324E+00 | -0.6682674E+00 | -0.2185350E+00 |
| 172 | -2.998727 | 0.872417 | 1.984635 | 0.1514907E+00 | 0.6009086E+00 | 0.1234867E+01 | 0.4936830E+01 | 0.5794186E-01 | 0.2237591E+00 | -0.2972910E+00 | -0.7353193E-01 |
| 173 | -2.982078 | -0.855070 | -2.010993 | 0.1339752E+00 | 0.5244892E+00 | 0.9195737E+00 | 0.4608762E+01 | 0.5005172E-01 | 0.1881334E+00 | -0.2451446E+00 | -0.5701114E-01 |
| 174 | -2.795830 | -0.561866 | 1.790837 | 0.1484665E+00 | 0.6264301E+00 | 0.1251963E+01 | 0.4579183E+01 | 0.1206960E-01 | 0.2239274E+00 | -0.2912473E+00 | -0.6731990E-01 |
| 175 | -3.240147 | -0.059185 | 3.177452 | 0.2555551E+00 | 0.9234155E+00 | 0.3513654E+01 | 0.7679922E+01 | 0.1117840E-02 | 0.4493925E+00 | -0.6679312E+00 | -0.2185387E+00 |
| 176 | -2.724718 | 1.791135 | -0.547429 | 0.1746708E+00 | 0.7324107E+00 | 0.1759586E+01 | 0.5135219E+01 | 0.1706029E-01 | 0.2787805E+00 | -0.3744583E+00 | -0.9567782E-01 |
| 177 | 0.882492 | 2.975069 | -2.045495 | 0.1372499E+00 | 0.5315166E+00 | 0.9645402E+00 | 0.4734595E+01 | 0.4726520E-01 | 0.1934409E+00 | -0.2540027E+00 | -0.6056179E-01 |
| 178 | 0.837412 | -2.972050 | 2.001938 | 0.1341453E+00 | 0.5314757E+00 | 0.9471213E+00 | 0.4557800E+01 | 0.2544962E-01 | 0.1895109E+00 | -0.2461530E+00 | -0.5664202E-01 |
| 179 | 0.892246 | 1.968984 | -3.053720 | 0.1575899E+00 | 0.6122008E+00 | 0.1306523E+01 | 0.5175272E+01 | 0.7179074E-01 | 0.2340462E+00 | -0.3150422E+00 | -0.8099601E-01 |
| 180 | 1.799350 | -2.801979 | -0.550468 | 0.1389326E+00 | 0.5882527E+00 | 0.1088693E+01 | 0.4365725E+01 | 0.8727154E-02 | 0.2050483E+00 | -0.2630335E+00 | -0.5798517E-01 |
| 181 | 0.578555 | -2.779438 | -1.805828 | 0.1452237E+00 | 0.6121320E+00 | 0.1195931E+01 | 0.4516796E+01 | 0.8416186E-02 | 0.2172251E+00 | -0.2814173E+00 | -0.6419214E-01 |
| 182 | 0.548187 | 2.771292 | 1.847732 | 0.1162786E+00 | 0.4829001E+00 | 0.7141549E+00 | 0.3952960E+01 | 0.7793797E-02 | 0.1600202E+00 | -0.1993154E+00 | -0.3929519E-01 |
| 183 | 2.793202 | 0.559013 | 1.793992 | 0.1312655E+00 | 0.5475521E+00 | 0.9320211E+00 | 0.4266829E+01 | 0.1199058E-01 | 0.1886050E+00 | -0.2403219E+00 | -0.5171695E-01 |
| 184 | 3.016513 | 0.848088 | -1.986862 | 0.1497365E+00 | 0.5830577E+00 | 0.1169010E+01 | 0.4990161E+01 | 0.6750983E-01 | 0.2184076E+00 | -0.2910508E+00 | -0.7264319E-01 |
| 185 | -4.233790 | 3.837283 | -0.812117 | 0.3275104E+00 | -0.1821694E+01 | 0.6401174E+01 | -0.5886351E+01 | 0.1795085E-02 | 0.1431815E+00 | -0.7417864E+00 | -0.5986050E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 56 | -2.163618 | -1.102196 | -1.367726 | 0.2854372E-01 | 0.1162118E+00 | 0.1878457E-01 | 0.1580813E+01 | -0.4598543E+01 | 0.2702318E-01 | -0.2499341E-01 | 0.2029768E-02 |
| 57 | -1.285641 | -1.181370 | -2.197528 | 0.2792408E-01 | 0.1135883E+00 | 0.1874899E-01 | 0.1559233E+01 | -0.7469845E+01 | 0.2631100E-01 | -0.2422492E-01 | 0.2086082E-02 |
| 61 | -2.914623 | -0.219915 | -0.217720 | 0.5517722E-02 | 0.2341881E-01 | 0.5273340E-03 | 0.5069691E+00 | -0.1749640E+01 | 0.4397826E-02 | -0.2940951E-02 | 0.1456875E-02 |
| 62 | -0.558180 | -0.496767 | 1.639747 | 0.8721319E-02 | 0.3405853E-01 | 0.9247965E-03 | 0.7476372E+00 | -0.1445114E+01 | 0.6737397E-02 | -0.4960162E-02 | 0.1777235E-02 |
| 63 | -0.535003 | -1.657364 | 0.511850 | 0.9076095E-02 | 0.3560590E-01 | 0.1011412E-02 | 0.7642866E+00 | -0.1446029E+01 | 0.7068196E-02 | -0.5234918E-02 | 0.1833279E-02 |
| 65 | -0.534766 | 0.541464 | -1.667194 | 0.8968544E-02 | 0.3451827E-01 | 0.1008103E-02 | 0.7728598E+00 | -0.1517859E+01 | 0.6864619E-02 | -0.5099671E-02 | 0.1764948E-02 |
| 66 | -2.165631 | 1.088938 | 1.355599 | 0.3061997E-01 | 0.1235083E+00 | 0.2066205E-01 | 0.1672084E+01 | -0.3728726E+01 | 0.2918957E-01 | -0.2750205E-01 | 0.1687514E-02 |
| 70 | -1.670520 | -0.533824 | 0.502704 | 0.8784852E-02 | 0.3429238E-01 | 0.9390016E-03 | 0.7515761E+00 | -0.1446995E+01 | 0.6789285E-02 | -0.5005476E-02 | 0.1783809E-02 |
| 72 | -1.660673 | 0.479317 | -0.587403 | 0.9271206E-02 | 0.3729728E-01 | 0.1128970E-02 | 0.7559557E+00 | -0.1464272E+01 | 0.7391009E-02 | -0.5457698E-02 | 0.1933311E-02 |
| 75 | -1.742895 | -1.727723 | 1.736756 | 0.1239602E-01 | 0.6275661E-01 | 0.2615619E-02 | 0.7290504E+00 | -0.1243124E+01 | 0.1236580E-01 | -0.9042445E-02 | 0.3323354E-02 |
| 82 | 0.520335 | 1.680173 | 0.534027 | 0.8502744E-02 | 0.3263208E-01 | 0.8801900E-03 | 0.7479977E+00 | -0.1487743E+01 | 0.6455710E-02 | -0.4753400E-02 | 0.1702310E-02 |
| 87 | 2.163353 | -1.104078 | 1.342798 | 0.2708212E-01 | 0.1091022E+00 | 0.1636556E-01 | 0.1542591E+01 | -0.4286215E+01 | 0.2519620E-01 | -0.2311686E-01 | 0.2079346E-02 |
| 88 | -0.110802 | 0.151651 | 2.890295 | 0.5153124E-02 | 0.2107411E-01 | 0.5308471E-03 | 0.5027070E+00 | -0.4301966E+01 | 0.3953772E-02 | -0.2639017E-02 | 0.1314755E-02 |
| 94 | -0.177609 | -0.149402 | -2.863778 | 0.5382053E-02 | 0.2201334E-01 | 0.5560645E-03 | 0.5174167E+00 | -0.3462215E+01 | 0.4143477E-02 | -0.2783618E-02 | 0.1359859E-02 |
| 95 | -1.134635 | 1.325970 | 2.153581 | 0.2637984E-01 | 0.1056548E+00 | 0.1585801E-01 | 0.1524675E+01 | -0.5554018E+01 | 0.2432120E-01 | -0.2222868E-01 | 0.2092516E-02 |
| 96 | -1.728791 | 1.736626 | -1.728981 | 0.1225151E-01 | 0.6163733E-01 | 0.2578549E-02 | 0.7279230E+00 | -0.1280960E+01 | 0.1214236E-01 | -0.8875380E-02 | 0.3266976E-02 |
| 99 | -0.485879 | 1.661885 | -0.574155 | 0.9389551E-02 | 0.3709595E-01 | 0.1127777E-02 | 0.7762972E+00 | -0.1477208E+01 | 0.7382553E-02 | -0.5491119E-02 | 0.1891434E-02 |
| 100 | -1.188364 | -2.169214 | -1.279643 | 0.3011929E-01 | 0.1249745E+00 | 0.2313520E-01 | 0.1607680E+01 | -0.1075118E+02 | 0.2920070E-01 | -0.2715779E-01 | 0.2042913E-02 |
| 104 | -0.137273 | 2.898233 | 0.178427 | 0.5602736E-02 | 0.2333130E-01 | 0.6351762E-03 | 0.5220049E+00 | -0.3619360E+01 | 0.4396010E-02 | -0.2959196E-02 | 0.1436814E-02 |
| 107 | -0.170776 | -2.881471 | -0.178217 | 0.5452469E-02 | 0.2248713E-01 | 0.5591621E-03 | 0.5176083E+00 | -0.2641801E+01 | 0.4232835E-02 | -0.2843888E-02 | 0.1388947E-02 |
| 110 | 1.672944 | -0.549299 | -0.548805 | 0.8626343E-02 | 0.3315252E-01 | 0.9012980E-03 | 0.7541791E+00 | -0.1477792E+01 | 0.6567210E-02 | -0.4846289E-02 | 0.1720921E-02 |
| 114 | -0.991521 | 2.140947 | 1.463765 | 0.2823758E-01 | 0.1146304E+00 | 0.1496749E-01 | 0.1574077E+01 | -0.2171007E+01 | 0.2662327E-01 | -0.2458895E-01 | 0.2034320E-02 |
| 117 | 0.544206 | -0.519963 | -1.661092 | 0.9378252E-02 | 0.3623500E-01 | 0.1094329E-02 | 0.7931489E+00 | -0.1498545E+01 | 0.7236656E-02 | -0.5414562E-02 | 0.1822094E-02 |
| 119 | 0.243966 | 2.906894 | -0.224835 | 0.5420962E-02 | 0.2290403E-01 | 0.5129649E-03 | 0.5033020E+00 | -0.1805001E+01 | 0.4297656E-02 | -0.2869306E-02 | 0.1428350E-02 |
| 123 | 0.191645 | 0.212318 | -2.876925 | 0.5281665E-02 | 0.2183128E-01 | 0.4840353E-03 | 0.5056135E+00 | -0.1975469E+01 | 0.4098472E-02 | -0.2739123E-02 | 0.1359349E-02 |
| 124 | 0.167168 | -0.123341 | 2.878144 | 0.5133955E-02 | 0.2111380E-01 | 0.5041865E-03 | 0.4986550E+00 | -0.2994918E+01 | 0.3957655E-02 | -0.2636859E-02 | 0.1320796E-02 |
| 126 | 0.517401 | 0.573248 | 1.651302 | 0.8109929E-02 | 0.3117176E-01 | 0.7956636E-03 | 0.7236805E+00 | -0.1475428E+01 | 0.6135227E-02 | -0.4477513E-02 | 0.1657714E-02 |
| 127 | 1.747477 | -1.747884 | -1.741769 | 0.1217990E-01 | 0.6147937E-01 | 0.2514504E-02 | 0.7226979E+00 | -0.1250899E+01 | 0.1209785E-01 | -0.8825865E-02 | 0.3271989E-02 |
| 128 | 0.538951 | -1.670207 | -0.538016 | 0.8926522E-02 | 0.3478761E-01 | 0.9717129E-03 | 0.7608967E+00 | -0.1452763E+01 | 0.6900843E-02 | -0.5104783E-02 | 0.1796060E-02 |
| 130 | 0.171973 | -2.884145 | 0.168054 | 0.5451260E-02 | 0.2249002E-01 | 0.5579112E-03 | 0.5173504E+00 | -0.2612318E+01 | 0.4233137E-02 | -0.2843770E-02 | 0.1389367E-02 |
| 133 | 1.393340 | 1.078162 | -2.197507 | 0.2640800E-01 | 0.1051426E+00 | 0.1479515E-01 | 0.1534830E+01 | -0.3576476E+01 | 0.2424777E-01 | -0.2220989E-01 | 0.2037885E-02 |
| 139 | 1.671775 | 0.525001 | 0.529333 | 0.8729015E-02 | 0.3375917E-01 | 0.9368044E-03 | 0.7553765E+00 | -0.1481052E+01 | 0.6689065E-02 | -0.4938338E-02 | 0.1750727E-02 |
| 140 | 1.204823 | -2.166346 | 1.237158 | 0.2869875E-01 | 0.1175535E+00 | 0.2021611E-01 | 0.1576943E+01 | -0.8415469E+01 | 0.2731621E-01 | -0.2524405E-01 | 0.2072160E-02 |
| 141 | 2.892625 | 0.164915 | -0.191058 | 0.5131039E-02 | 0.2117754E-01 | 0.4882207E-03 | 0.4966836E+00 | -0.2475971E+01 | 0.3967862E-02 | -0.2641340E-02 | 0.1326523E-02 |
| 145 | 2.901200 | -0.169103 | 0.144877 | 0.5156126E-02 | 0.2119398E-01 | 0.5091356E-03 | 0.5003491E+00 | -0.2988564E+01 | 0.3974179E-02 | -0.2649864E-02 | 0.1324315E-02 |
| 146 | 1.384849 | -1.058607 | 2.151527 | 0.2795960E-01 | 0.1130802E+00 | 0.1716681E-01 | 0.1569561E+01 | -0.3666329E+01 | 0.2624197E-01 | -0.2421388E-01 | 0.2028090E-02 |
| 147 | 1.327552 | 2.176805 | -1.152037 | 0.2782275E-01 | 0.1140771E+00 | 0.1897671E-01 | 0.1543174E+01 | -0.8179306E+01 | 0.2634788E-01 | -0.2417649E-01 | 0.2171390E-02 |
| 151 | 1.758087 | 1.755085 | 1.734822 | 0.1200329E-01 | 0.6064673E-01 | 0.2446494E-02 | 0.7150002E+00 | -0.1248432E+01 | 0.1191456E-01 | -0.8667429E-02 | 0.3247126E-02 |
| 154 | 2.173898 | 1.405025 | -1.071424 | 0.2778566E-01 | 0.1121420E+00 | 0.1685685E-01 | 0.1566315E+01 | -0.3595597E+01 | 0.2600908E-01 | -0.2398265E-01 | 0.2026428E-02 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 60 | 0.047650 | 2.316961 | -0.011216 | 0.4790946E-02 | 0.1975956E-01 | 0.1872743E-03 | 0.4748299E+00 | -0.4099062E+00 | 0.3684195E-02 | -0.2428499E-02 | 0.1255695E-02 |
| 67 | 0.005490 | 0.030842 | -2.336599 | 0.4790578E-02 | 0.1944701E-01 | 0.1914173E-03 | 0.4823995E+00 | -0.3811915E+00 | 0.3632053E-02 | -0.2402353E-02 | 0.1229700E-02 |
| 74 | 1.095605 | 1.115301 | 1.115246 | 0.5023209E-02 | 0.1928901E-01 | 0.1369937E-03 | 0.5263467E+00 | -0.8568265E-01 | 0.3637865E-02 | -0.2453477E-02 | 0.1184388E-02 |
| 77 | -2.313701 | -0.064212 | -0.052937 | 0.4868126E-02 | 0.2030621E-01 | 0.1945426E-03 | 0.4745194E+00 | -0.4661845E+00 | 0.3785855E-02 | -0.2495158E-02 | 0.1290697E-02 |
| 80 | -1.093057 | 1.096290 | -1.148581 | 0.5417683E-02 | 0.2136653E-01 | 0.1675938E-03 | 0.5389748E+00 | -0.3218099E+00 | 0.4040923E-02 | -0.2740213E-02 | 0.1300710E-02 |
| 92 | -1.115839 | -1.083029 | 1.094493 | 0.5234583E-02 | 0.2046512E-01 | 0.1516964E-03 | 0.5313763E+00 | -0.4706704E-01 | 0.3863966E-02 | -0.2611651E-02 | 0.1252315E-02 |
| 98 | -0.013250 | 0.058748 | 2.303675 | 0.4476398E-02 | 0.1816573E-01 | 0.1565949E-03 | 0.4612201E+00 | -0.2853978E+00 | 0.3376721E-02 | -0.2212011E-02 | 0.1164711E-02 |
| 103 | 0.003143 | -2.323038 | -0.009888 | 0.4802227E-02 | 0.1964374E-01 | 0.1850304E-03 | 0.4795054E+00 | -0.2794715E+00 | 0.3666427E-02 | -0.2421918E-02 | 0.1244508E-02 |
| 134 | 1.138687 | -1.117939 | -1.097448 | 0.5313243E-02 | 0.2058672E-01 | 0.1534462E-03 | 0.5415338E+00 | -0.7719609E-01 | 0.3895637E-02 | -0.2644593E-02 | 0.1251043E-02 |
| 156 | 2.340112 | -0.017985 | -0.008284 | 0.4547249E-02 | 0.1846315E-01 | 0.1677812E-03 | 0.4658242E+00 | -0.3343439E+00 | 0.3435549E-02 | -0.2255311E-02 | 0.1180238E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 108 | 1 | 13 | 2.384854 | 2.386623 | 30 |
| 2 | 116 | 1 | 24 | 1.914930 | 1.915333 | 27 |
| 3 | 132 | 1 | 26 | 1.938947 | 1.939331 | 27 |
| 4 | 144 | 1 | 33 | 1.947681 | 1.948380 | 28 |
| 5 | 178 | 1 | 39 | 1.967187 | 1.967859 | 23 |
| 6 | 131 | 1 | 41 | 1.721193 | 1.721197 | 22 |
| 7 | 115 | 2 | 14 | 2.379672 | 2.381303 | 30 |
| 8 | 101 | 2 | 21 | 1.901899 | 1.902341 | 29 |
| 9 | 181 | 2 | 28 | 1.924057 | 1.924369 | 23 |
| 10 | 102 | 2 | 36 | 1.988249 | 1.988947 | 27 |
| 11 | 109 | 2 | 37 | 1.964039 | 1.964745 | 28 |
| 12 | 129 | 2 | 42 | 1.721494 | 1.721497 | 23 |
| 13 | 120 | 3 | 15 | 2.392912 | 2.394814 | 30 |
| 14 | 111 | 3 | 23 | 1.954760 | 1.955348 | 28 |
| 15 | 118 | 3 | 25 | 2.055108 | 2.055660 | 29 |
| 16 | 179 | 3 | 34 | 1.880100 | 1.880766 | 23 |
| 17 | 177 | 3 | 40 | 1.936769 | 1.937556 | 23 |
| 18 | 135 | 3 | 43 | 1.711070 | 1.711083 | 22 |
| 19 | 112 | 4 | 16 | 2.452503 | 2.454029 | 33 |
| 20 | 142 | 4 | 22 | 1.918307 | 1.918856 | 28 |
| 21 | 182 | 4 | 27 | 1.990483 | 1.991038 | 23 |
| 22 | 113 | 4 | 35 | 1.916126 | 1.916936 | 27 |
| 23 | 76 | 4 | 38 | 1.975708 | 1.976233 | 25 |
| 24 | 136 | 4 | 44 | 1.708501 | 1.708512 | 22 |
| 25 | 158 | 5 | 13 | 2.412939 | 2.414827 | 30 |
| 26 | 163 | 5 | 18 | 1.962288 | 1.962686 | 27 |
| 27 | 180 | 5 | 28 | 1.940804 | 1.941182 | 23 |
| 28 | 164 | 5 | 29 | 1.937488 | 1.938161 | 28 |
| 29 | 150 | 5 | 39 | 1.919848 | 1.920506 | 27 |
| 30 | 171 | 5 | 45 | 1.720121 | 1.720127 | 21 |
| 31 | 155 | 6 | 15 | 2.399967 | 2.401858 | 31 |
| 32 | 161 | 6 | 20 | 1.940104 | 1.940616 | 29 |
| 33 | 160 | 6 | 27 | 1.894559 | 1.895084 | 28 |
| 34 | 162 | 6 | 31 | 2.019357 | 2.020154 | 28 |
| 35 | 143 | 6 | 40 | 1.963367 | 1.964246 | 25 |
| 36 | 165 | 6 | 46 | 1.711632 | 1.711643 | 24 |
| 37 | 97 | 7 | 16 | 2.290393 | 2.291704 | 28 |
| 38 | 176 | 7 | 19 | 1.854583 | 1.855202 | 22 |
| 39 | 89 | 7 | 25 | 1.853818 | 1.854329 | 25 |
| 40 | 64 | 7 | 32 | 1.980041 | 1.980816 | 24 |
| 41 | 90 | 7 | 38 | 1.924052 | 1.924936 | 27 |
| 42 | 73 | 7 | 47 | 1.857479 | 1.859195 | 24 |
| 43 | 55 | 8 | 14 | 2.382588 | 2.384322 | 27 |
| 44 | 71 | 8 | 17 | 1.952383 | 1.952761 | 25 |
| 45 | 86 | 8 | 26 | 1.932835 | 1.933257 | 25 |
| 46 | 69 | 8 | 30 | 1.950855 | 1.951553 | 25 |
| 47 | 85 | 8 | 37 | 1.934586 | 1.935263 | 25 |
| 48 | 68 | 8 | 48 | 1.721169 | 1.721173 | 22 |
| 49 | 58 | 9 | 14 | 2.399943 | 2.401694 | 27 |
| 50 | 81 | 9 | 19 | 2.059004 | 2.059524 | 25 |
| 51 | 79 | 9 | 23 | 1.925842 | 1.926435 | 25 |
| 52 | 173 | 9 | 30 | 1.945202 | 1.946077 | 23 |
| 53 | 91 | 9 | 36 | 1.903272 | 1.903976 | 26 |
| 54 | 84 | 9 | 49 | 1.709453 | 1.709464 | 20 |
| 55 | 59 | 10 | 16 | 2.417164 | 2.418889 | 27 |
| 56 | 174 | 10 | 17 | 1.915297 | 1.915667 | 23 |
| 57 | 78 | 10 | 24 | 1.950786 | 1.951152 | 25 |
| 58 | 172 | 10 | 32 | 1.919029 | 1.919486 | 23 |
| 59 | 83 | 10 | 35 | 1.973937 | 1.974617 | 26 |
| 60 | 175 | 10 | 50 | 1.720224 | 1.720227 | 20 |
| 61 | 148 | 11 | 13 | 2.423617 | 2.425201 | 30 |
| 62 | 183 | 11 | 20 | 1.941228 | 1.941804 | 23 |
| 63 | 152 | 11 | 22 | 1.958459 | 1.958981 | 28 |
| 64 | 168 | 11 | 29 | 1.951563 | 1.952409 | 28 |
| 65 | 159 | 11 | 33 | 1.951401 | 1.952245 | 27 |
| 66 | 170 | 11 | 51 | 1.709765 | 1.709774 | 20 |
| 67 | 157 | 12 | 15 | 2.402354 | 2.404209 | 30 |
| 68 | 166 | 12 | 18 | 1.905903 | 1.906409 | 27 |
| 69 | 149 | 12 | 21 | 1.986593 | 1.987173 | 27 |
| 70 | 184 | 12 | 31 | 1.901260 | 1.902030 | 23 |
| 71 | 153 | 12 | 34 | 2.029820 | 2.030607 | 27 |
| 72 | 169 | 12 | 52 | 1.710908 | 1.710919 | 20 |
| 73 | 137 | 13 | 53 | 1.693813 | 1.693818 | 24 |
| 74 | 121 | 14 | 53 | 1.695822 | 1.695825 | 25 |
| 75 | 138 | 15 | 53 | 1.686870 | 1.686873 | 24 |
| 76 | 125 | 16 | 53 | 1.706690 | 1.706709 | 24 |
| 77 | 167 | 18 | 20 | 3.277228 | 3.286809 | 35 |
| 78 | 106 | 21 | 23 | 3.263845 | 3.276756 | 35 |
| 79 | 122 | 22 | 24 | 3.283793 | 3.293420 | 35 |
| 80 | 105 | 25 | 27 | 3.227035 | 3.239152 | 35 |
| 81 | 93 | 26 | 28 | 3.256318 | 3.265600 | 35 |
| 82 | 185 | 47 | 54 | 0.981405 | 0.981685 | 18 |
Timing
| Factor | |
|---|---|
| Cpu | 305609.05 |
| System | 878.50 |
| Elapsed | 308328.30 |
Report data
This HTML file
