GENERAL INFO
| Title: | /PMo P01Mo12O40-2H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/114994 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2Mo12O40P |
| 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: | -1 |
| 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 | 0.34 |
| System | 0.03 |
| Elapsed | 0.40 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.58 |
| System | 0.03 |
| 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 | 0.44 |
| System | 0.03 |
| Elapsed | 0.51 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -355.2716 | eV |
| Kinetic Energy | 403.5828 | eV |
| Coulomb (Steric+OrbInt) Energy | -163.5407 | eV |
| XC Energy | -324.1754 | eV |
| Solvation | -1.9425 | eV |
| Total Bonding Energy | -441.3475 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000093794 |
| Orthogonalized Fragments: | 0.00041184390488 |
| SCF: | 0.00017603284089 |
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 |
|---|---|---|---|
| -1.01768762 | -1.94604268 | -1.22894528 | 2.51656049 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 15.51634871 | -61.14088339 | 13.12665914 | 21.32867350 | -11.89211527 | -36.84502221 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 4.306639 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 48.412 | 40.733 | 231.146 | 320.290 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 138.206 | 139.983 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 226.699 | 232.661 | |
| G (kJ.mol-1 // kcal.mol-1) | -42394.9 // -10132.6 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| Mo | 0.036926 | -2.437363 | 2.643578 |
| Mo | 0.012051 | -2.545776 | -2.548889 |
| Mo | 0.161462 | 2.484327 | -2.647002 |
| Mo | -0.157853 | 2.544181 | 2.612494 |
| Mo | 2.552855 | -2.553925 | 0.197029 |
| Mo | 2.492429 | 2.610495 | -0.078071 |
| Mo | -2.459222 | 2.559921 | 0.004866 |
| Mo | -2.478642 | -2.596387 | -0.103769 |
| Mo | -2.524485 | -0.207730 | -2.588210 |
| Mo | -2.665467 | 0.143066 | 2.494264 |
| Mo | 2.559730 | -0.007393 | 2.559280 |
| Mo | 2.626829 | 0.101260 | -2.497858 |
| O | 0.902400 | -0.877728 | 0.899543 |
| O | -0.874366 | -0.903799 | -0.922049 |
| O | 0.913117 | 0.904031 | -0.917807 |
| O | -0.910212 | 0.917612 | 0.857881 |
| O | -2.999978 | -1.170380 | 1.193732 |
| O | 2.983378 | -1.225311 | -1.149741 |
| O | -2.982450 | 1.213722 | -1.091915 |
| O | 3.035738 | 1.169774 | 1.153205 |
| O | 1.165534 | -1.140785 | -3.041352 |
| O | 1.206137 | 1.195732 | 3.072693 |
| O | -1.183735 | 1.182875 | -2.969842 |
| O | -1.201071 | -1.155744 | 3.094047 |
| O | -1.116066 | 3.061270 | -1.137042 |
| O | -1.126595 | -3.000480 | 1.179446 |
| O | 1.170785 | 3.007278 | 1.209271 |
| O | 1.184250 | -3.033576 | -1.160928 |
| O | 3.405748 | -1.499296 | 1.456473 |
| O | -3.391269 | -1.456056 | -1.451608 |
| O | 3.396291 | 1.501660 | -1.495361 |
| O | -3.379322 | 1.571336 | 1.514128 |
| O | 1.553735 | -1.504503 | 3.355677 |
| O | 1.546877 | 1.486036 | -3.442515 |
| O | -1.488457 | 1.468172 | 3.412305 |
| O | -1.517845 | -1.516521 | -3.433801 |
| O | -1.505730 | -3.365456 | -1.539613 |
| O | -1.499112 | 3.365263 | 1.497932 |
| O | 1.512165 | -3.361569 | 1.447038 |
| O | 1.503887 | 3.383200 | -1.531415 |
| O | -0.182560 | -3.687256 | 3.788776 |
| O | 0.289125 | -3.737498 | -3.742200 |
| O | -0.174520 | 3.689658 | -3.809254 |
| O | 0.115962 | 3.750685 | 3.788050 |
| O | 3.861667 | -3.809832 | -0.215356 |
| O | 3.690328 | 3.796037 | 0.203074 |
| O | -3.741955 | 3.884924 | -0.249450 |
| O | -3.680323 | -3.774070 | 0.194799 |
| O | -3.757782 | 0.175626 | -3.707203 |
| O | -3.858322 | -0.139406 | 3.683959 |
| O | 3.791067 | 0.232749 | 3.718715 |
| O | 3.830377 | -0.234233 | -3.661200 |
| P | 0.007294 | 0.010006 | -0.024168 |
| H | -4.460463 | 3.762769 | -0.910859 |
| H | 3.809659 | -4.703443 | 0.196538 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 55 |
| 3,-1 | 80 |
| 3,+1 | 40 |
| 3,+3 | 14 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 0.036926 | -2.437363 | 2.643578 | 0.1240647E+06 |
| 2 | 0.012051 | -2.545776 | -2.548889 | 0.1240648E+06 |
| 3 | 0.161462 | 2.484327 | -2.647002 | 0.1240648E+06 |
| 4 | -0.157853 | 2.544181 | 2.612494 | 0.1240648E+06 |
| 5 | 2.552855 | -2.553925 | 0.197029 | 0.1240649E+06 |
| 6 | 2.492429 | 2.610495 | -0.078071 | 0.1240648E+06 |
| 7 | -2.459222 | 2.559921 | 0.004866 | 0.1240649E+06 |
| 8 | -2.478642 | -2.596387 | -0.103769 | 0.1240648E+06 |
| 9 | -2.524485 | -0.207730 | -2.588210 | 0.1240648E+06 |
| 10 | -2.665467 | 0.143066 | 2.494264 | 0.1240648E+06 |
| 11 | 2.559730 | -0.007393 | 2.559280 | 0.1240648E+06 |
| 12 | 2.626829 | 0.101260 | -2.497858 | 0.1240648E+06 |
| 13 | 0.902400 | -0.877728 | 0.899543 | 0.3188066E+03 |
| 14 | -0.874366 | -0.903799 | -0.922049 | 0.3187844E+03 |
| 15 | 0.913117 | 0.904031 | -0.917807 | 0.3187844E+03 |
| 16 | -0.910212 | 0.917612 | 0.857881 | 0.3188005E+03 |
| 17 | -2.999978 | -1.170380 | 1.193732 | 0.3190417E+03 |
| 18 | 2.983378 | -1.225311 | -1.149741 | 0.3190752E+03 |
| 19 | -2.982450 | 1.213722 | -1.091915 | 0.3191782E+03 |
| 20 | 3.035738 | 1.169774 | 1.153205 | 0.3190446E+03 |
| 21 | 1.165534 | -1.140785 | -3.041352 | 0.3190502E+03 |
| 22 | 1.206137 | 1.195732 | 3.072693 | 0.3190452E+03 |
| 23 | -1.183735 | 1.182875 | -2.969842 | 0.3190196E+03 |
| 24 | -1.201071 | -1.155744 | 3.094047 | 0.3190889E+03 |
| 25 | -1.116066 | 3.061270 | -1.137042 | 0.3191265E+03 |
| 26 | -1.126595 | -3.000480 | 1.179446 | 0.3190314E+03 |
| 27 | 1.170785 | 3.007278 | 1.209271 | 0.3190452E+03 |
| 28 | 1.184250 | -3.033576 | -1.160928 | 0.3190770E+03 |
| 29 | 3.405748 | -1.499296 | 1.456473 | 0.3191791E+03 |
| 30 | -3.391269 | -1.456056 | -1.451608 | 0.3191403E+03 |
| 31 | 3.396291 | 1.501660 | -1.495361 | 0.3191551E+03 |
| 32 | -3.379322 | 1.571336 | 1.514128 | 0.3191689E+03 |
| 33 | 1.553735 | -1.504503 | 3.355677 | 0.3191240E+03 |
| 34 | 1.546877 | 1.486036 | -3.442515 | 0.3191526E+03 |
| 35 | -1.488457 | 1.468172 | 3.412305 | 0.3191379E+03 |
| 36 | -1.517845 | -1.516521 | -3.433801 | 0.3191722E+03 |
| 37 | -1.505730 | -3.365456 | -1.539613 | 0.3191426E+03 |
| 38 | -1.499112 | 3.365263 | 1.497932 | 0.3191622E+03 |
| 39 | 1.512165 | -3.361569 | 1.447038 | 0.3192398E+03 |
| 40 | 1.503887 | 3.383200 | -1.531415 | 0.3191399E+03 |
| 41 | -0.182560 | -3.687256 | 3.788776 | 0.3195941E+03 |
| 42 | 0.289125 | -3.737498 | -3.742200 | 0.3195932E+03 |
| 43 | -0.174520 | 3.689658 | -3.809254 | 0.3196026E+03 |
| 44 | 0.115962 | 3.750685 | 3.788050 | 0.3196068E+03 |
| 45 | 3.861667 | -3.809832 | -0.215356 | 0.3188349E+03 |
| 46 | 3.690328 | 3.796037 | 0.203074 | 0.3195916E+03 |
| 47 | -3.741955 | 3.884924 | -0.249450 | 0.3188172E+03 |
| 48 | -3.680323 | -3.774070 | 0.194799 | 0.3195907E+03 |
| 49 | -3.757782 | 0.175626 | -3.707203 | 0.3195981E+03 |
| 50 | -3.858322 | -0.139406 | 3.683959 | 0.3195945E+03 |
| 51 | 3.791067 | 0.232749 | 3.718715 | 0.3195973E+03 |
| 52 | 3.830377 | -0.234233 | -3.661200 | 0.3196044E+03 |
| 53 | 0.007294 | 0.010006 | -0.024168 | 0.2439515E+04 |
| 54 | -4.460463 | 3.762769 | -0.910859 | 0.4435883E+00 |
| 55 | 3.809659 | -4.703443 | 0.196538 | 0.4423635E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 56 | -3.151841 | 3.238869 | -0.151928 | 0.1643853E+00 | 0.6183267E+00 | 0.1415015E+01 | 0.5497522E+01 | 0.1235931E+00 | 0.2446905E+00 | -0.3347993E+00 | -0.9010879E-01 |
| 60 | -2.747107 | 0.534767 | -1.802236 | 0.8547765E-01 | 0.3518376E+00 | 0.3646258E+00 | 0.3248568E+01 | 0.1893517E-01 | 0.1062633E+00 | -0.1245671E+00 | -0.1830388E-01 |
| 61 | -2.963924 | -0.866433 | -1.972369 | 0.1504799E+00 | 0.5881164E+00 | 0.1189167E+01 | 0.4988242E+01 | 0.5643796E-01 | 0.2202555E+00 | -0.2934820E+00 | -0.7322644E-01 |
| 63 | -2.822400 | -0.554550 | 1.802733 | 0.1534913E+00 | 0.6400683E+00 | 0.1311592E+01 | 0.4737250E+01 | 0.3024229E-01 | 0.2330182E+00 | -0.3060193E+00 | -0.7300112E-01 |
| 68 | -1.740129 | 2.806002 | -0.603525 | 0.1734579E+00 | 0.7133756E+00 | 0.1684785E+01 | 0.5211368E+01 | 0.1775955E-01 | 0.2737986E+00 | -0.3692532E+00 | -0.9545466E-01 |
| 72 | 0.540599 | 2.769762 | 1.868587 | 0.1170356E+00 | 0.4903293E+00 | 0.7339851E+00 | 0.3935397E+01 | 0.1041147E-01 | 0.1621232E+00 | -0.2016641E+00 | -0.3954090E-01 |
| 76 | -0.364517 | 0.377596 | 0.331399 | 0.2001363E+00 | 0.6930629E+00 | 0.2204427E+01 | 0.6808480E+01 | 0.1041435E-01 | 0.3121232E+00 | -0.4509806E+00 | -0.1388575E+00 |
| 83 | -0.524475 | 1.700133 | 1.702300 | 0.3445289E-01 | 0.1410317E+00 | 0.4402411E-01 | 0.1782403E+01 | 0.1565902E-01 | 0.3397926E-01 | -0.3270059E-01 | 0.1278671E-02 |
| 84 | -0.549809 | 1.791830 | -2.798662 | 0.1452407E+00 | 0.6124152E+00 | 0.1177244E+01 | 0.4515590E+01 | 0.2180805E-01 | 0.2172949E+00 | -0.2814860E+00 | -0.6419108E-01 |
| 86 | -1.645223 | -1.715960 | -0.504023 | 0.3744352E-01 | 0.1545367E+00 | 0.5409870E-01 | 0.1868713E+01 | 0.1284298E-01 | 0.3778882E-01 | -0.3694346E-01 | 0.8453597E-03 |
| 87 | 0.369869 | -0.349563 | 0.348514 | 0.2003384E+00 | 0.6939054E+00 | 0.2211113E+01 | 0.6811663E+01 | 0.6526125E-02 | 0.3125946E+00 | -0.4517129E+00 | -0.1391183E+00 |
| 93 | 0.373727 | 0.371878 | -0.386415 | 0.2032630E+00 | 0.7334948E+00 | 0.2374170E+01 | 0.6601563E+01 | 0.2190310E-02 | 0.3240080E+00 | -0.4646422E+00 | -0.1406343E+00 |
| 95 | -1.666854 | -0.541062 | -1.719405 | 0.3957307E-01 | 0.1646074E+00 | 0.6241787E-01 | 0.1923815E+01 | 0.1963172E-01 | 0.4062933E-01 | -0.4010680E-01 | 0.5225289E-03 |
| 97 | 0.807951 | -2.907442 | 2.010690 | 0.8704211E-01 | 0.3514816E+00 | 0.3713158E+00 | 0.3351657E+01 | 0.2590858E-01 | 0.1076655E+00 | -0.1274606E+00 | -0.1979511E-01 |
| 99 | 0.633482 | -2.785967 | -1.809920 | 0.1529488E+00 | 0.6380634E+00 | 0.1310122E+01 | 0.4724174E+01 | 0.4063903E-01 | 0.2319407E+00 | -0.3043655E+00 | -0.7242482E-01 |
| 104 | 1.983092 | -2.961723 | 0.862530 | 0.1845221E+00 | 0.7220968E+00 | 0.1868239E+01 | 0.5707314E+01 | 0.5474965E-01 | 0.2920675E+00 | -0.4036108E+00 | -0.1115433E+00 |
| 105 | 2.761308 | 1.844730 | 0.569039 | 0.1218456E+00 | 0.5053266E+00 | 0.7942083E+00 | 0.4083734E+01 | 0.8209509E-02 | 0.1702053E+00 | -0.2140789E+00 | -0.4387360E-01 |
| 106 | 2.947881 | 2.012462 | -0.820166 | 0.1130572E+00 | 0.4428247E+00 | 0.6396401E+00 | 0.4113501E+01 | 0.1412723E-01 | 0.1497024E+00 | -0.1886987E+00 | -0.3899626E-01 |
| 107 | 1.959253 | 2.996914 | -0.848208 | 0.1420828E+00 | 0.5602538E+00 | 0.1059099E+01 | 0.4758437E+01 | 0.5145002E-01 | 0.2044561E+00 | -0.2688488E+00 | -0.6439269E-01 |
| 110 | -1.754898 | 0.522761 | 1.646126 | 0.3337773E-01 | 0.1363870E+00 | 0.4085258E-01 | 0.1748242E+01 | 0.7767501E-02 | 0.3266606E-01 | -0.3123537E-01 | 0.1430689E-02 |
| 111 | -1.951648 | -2.983099 | -0.863595 | 0.1505715E+00 | 0.5939449E+00 | 0.1201373E+01 | 0.4944304E+01 | 0.5771343E-01 | 0.2213510E+00 | -0.2942157E+00 | -0.7286476E-01 |
| 112 | -1.760874 | -2.789291 | 0.577888 | 0.1426394E+00 | 0.5943650E+00 | 0.1121717E+01 | 0.4514667E+01 | 0.2161163E-01 | 0.2108675E+00 | -0.2731437E+00 | -0.6227625E-01 |
| 114 | -0.508758 | 2.768968 | -1.851163 | 0.9787097E-01 | 0.4016133E+00 | 0.4891468E+00 | 0.3566385E+01 | 0.8844223E-02 | 0.1266150E+00 | -0.1528267E+00 | -0.2621170E-01 |
| 115 | -0.863894 | 2.962868 | 2.013720 | 0.1392839E+00 | 0.5522275E+00 | 0.1022571E+01 | 0.4670139E+01 | 0.6351549E-01 | 0.1994954E+00 | -0.2609339E+00 | -0.6143849E-01 |
| 116 | 0.525677 | 1.663124 | -1.746921 | 0.3842152E-01 | 0.1586815E+00 | 0.5770459E-01 | 0.1899813E+01 | 0.1312643E-01 | 0.3900798E-01 | -0.3834557E-01 | 0.6624073E-03 |
| 120 | 0.019389 | 0.038374 | -2.890283 | 0.4947467E-02 | 0.1991998E-01 | 0.5198074E-03 | 0.4969305E+00 | 0.7526421E+01 | 0.3732449E-02 | -0.2484903E-02 | 0.1247547E-02 |
| 122 | 1.824967 | -2.785733 | -0.517631 | 0.1176089E+00 | 0.4873162E+00 | 0.7298038E+00 | 0.3992112E+01 | 0.2868437E-01 | 0.1622786E+00 | -0.2027281E+00 | -0.4044952E-01 |
| 125 | 1.703871 | -1.687472 | 0.529355 | 0.3840270E-01 | 0.1545460E+00 | 0.5345168E-01 | 0.1949060E+01 | 0.2694835E-01 | 0.3830846E-01 | -0.3798043E-01 | 0.3280270E-03 |
| 126 | 1.698990 | -0.435264 | 1.698085 | 0.3508381E-01 | 0.1422197E+00 | 0.4570039E-01 | 0.1821789E+01 | 0.3697126E-01 | 0.3449888E-01 | -0.3344283E-01 | 0.1056046E-02 |
| 127 | 3.271075 | -0.077924 | -3.121033 | 0.2461954E+00 | 0.8732863E+00 | 0.3206155E+01 | 0.7631143E+01 | 0.2837806E-02 | 0.4232216E+00 | -0.6281216E+00 | -0.2049000E+00 |
| 128 | 3.219486 | 0.120418 | 3.180204 | 0.2456954E+00 | 0.8652195E+00 | 0.3174093E+01 | 0.7676238E+01 | 0.2660778E-02 | 0.4209379E+00 | -0.6255709E+00 | -0.2046330E+00 |
| 130 | 0.031878 | -2.917119 | 0.009013 | 0.4962248E-02 | 0.2023162E-01 | 0.5426590E-03 | 0.4917147E+00 | 0.7711345E+01 | 0.3786445E-02 | -0.2514984E-02 | 0.1271461E-02 |
| 134 | -0.349924 | -0.359445 | -0.387993 | 0.2032184E+00 | 0.7333614E+00 | 0.2374044E+01 | 0.6600347E+01 | 0.1118443E-02 | 0.3239119E+00 | -0.4644834E+00 | -0.1405715E+00 |
| 135 | 0.461513 | -1.627212 | 1.738403 | 0.3576937E-01 | 0.1440278E+00 | 0.4757687E-01 | 0.1857885E+01 | 0.5934226E-01 | 0.3515411E-01 | -0.3430125E-01 | 0.8528554E-03 |
| 137 | 1.671136 | 1.723697 | -0.489382 | 0.3743745E-01 | 0.1538390E+00 | 0.5391686E-01 | 0.1876681E+01 | 0.1424876E-01 | 0.3766928E-01 | -0.3687881E-01 | 0.7904681E-03 |
| 139 | 0.897054 | 1.945783 | -3.048129 | 0.1554138E+00 | 0.6105586E+00 | 0.1283529E+01 | 0.5070317E+01 | 0.6459260E-01 | 0.2307483E+00 | -0.3088570E+00 | -0.7810869E-01 |
| 141 | 1.851015 | -0.551154 | -2.765890 | 0.1156058E+00 | 0.4778440E+00 | 0.7037313E+00 | 0.3956338E+01 | 0.1016825E-01 | 0.1584120E+00 | -0.1973630E+00 | -0.3895101E-01 |
| 143 | 2.016847 | -0.796826 | 2.957172 | 0.1253010E+00 | 0.4933606E+00 | 0.8031024E+00 | 0.4382341E+01 | 0.3181164E-01 | 0.1723132E+00 | -0.2212863E+00 | -0.4897306E-01 |
| 144 | 1.735597 | 0.492908 | -1.676107 | 0.3798531E-01 | 0.1566429E+00 | 0.5607241E-01 | 0.1888260E+01 | 0.3030909E-01 | 0.3843143E-01 | -0.3770213E-01 | 0.7293025E-03 |
| 146 | 1.838046 | 0.629802 | 2.813470 | 0.1520279E+00 | 0.6373144E+00 | 0.1298445E+01 | 0.4682362E+01 | 0.2300202E-01 | 0.2305581E+00 | -0.3017876E+00 | -0.7122950E-01 |
| 147 | 2.043098 | 0.827243 | -2.976034 | 0.1183086E+00 | 0.4640548E+00 | 0.7074668E+00 | 0.4233869E+01 | 0.2038389E-01 | 0.1592069E+00 | -0.2024002E+00 | -0.4319324E-01 |
| 148 | 2.793205 | 0.615692 | 1.809789 | 0.1476750E+00 | 0.6169665E+00 | 0.1209706E+01 | 0.4608186E+01 | 0.1761421E-01 | 0.2212901E+00 | -0.2883386E+00 | -0.6704848E-01 |
| 149 | 3.013127 | 0.844697 | -1.956123 | 0.1546821E+00 | 0.6105457E+00 | 0.1271085E+01 | 0.5030701E+01 | 0.6664392E-01 | 0.2297357E+00 | -0.3068349E+00 | -0.7709924E-01 |
| 150 | -2.937998 | -1.982235 | -0.812865 | 0.1204934E+00 | 0.4701878E+00 | 0.7321041E+00 | 0.4308047E+01 | 0.2444594E-01 | 0.1627643E+00 | -0.2079816E+00 | -0.4521732E-01 |
| 151 | -2.736982 | -1.839213 | 0.575625 | 0.1140014E+00 | 0.4793484E+00 | 0.6972941E+00 | 0.3853118E+01 | 0.1243910E-01 | 0.1568492E+00 | -0.1938612E+00 | -0.3701204E-01 |
| 152 | -1.978910 | -0.901532 | -3.019971 | 0.1673551E+00 | 0.6517587E+00 | 0.1496704E+01 | 0.5373509E+01 | 0.6777259E-01 | 0.2545528E+00 | -0.3461658E+00 | -0.9161308E-01 |
| 153 | -1.890276 | -0.535290 | 2.794297 | 0.1005300E+00 | 0.4204615E+00 | 0.5274746E+00 | 0.3562157E+01 | 0.1561413E-01 | 0.1324832E+00 | -0.1598509E+00 | -0.2736779E-01 |
| 154 | -0.792101 | -1.993241 | -2.991091 | 0.1041182E+00 | 0.4106800E+00 | 0.5363432E+00 | 0.3866527E+01 | 0.1309076E-01 | 0.1346094E+00 | -0.1665488E+00 | -0.3193938E-01 |
| 157 | -0.623735 | -1.754427 | 2.863428 | 0.1703070E+00 | 0.7062076E+00 | 0.1638278E+01 | 0.5105850E+01 | 0.3794716E-01 | 0.2679425E+00 | -0.3593332E+00 | -0.9139064E-01 |
| 158 | -0.011434 | 3.190409 | 3.242023 | 0.2466284E+00 | 0.8687797E+00 | 0.3204127E+01 | 0.7693228E+01 | 0.2876394E-02 | 0.4232850E+00 | -0.6293750E+00 | -0.2060900E+00 |
| 159 | -0.018235 | 3.129997 | -3.268969 | 0.2458160E+00 | 0.8731651E+00 | 0.3197101E+01 | 0.7612614E+01 | 0.4209235E-02 | 0.4224887E+00 | -0.6266862E+00 | -0.2041974E+00 |
| 160 | 2.985403 | -0.791721 | 1.971678 | 0.1049337E+00 | 0.4201294E+00 | 0.5555244E+00 | 0.3829025E+01 | 0.2989362E-01 | 0.1370502E+00 | -0.1690680E+00 | -0.3201781E-01 |
| 161 | 2.794957 | -0.598561 | -1.781974 | 0.1369309E+00 | 0.5713806E+00 | 0.1032752E+01 | 0.4387228E+01 | 0.4314652E-01 | 0.1996791E+00 | -0.2565131E+00 | -0.5683399E-01 |
| 162 | -3.184894 | -0.002339 | -3.186811 | 0.2450672E+00 | 0.8737215E+00 | 0.3183167E+01 | 0.7569180E+01 | 0.2655138E-02 | 0.4211767E+00 | -0.6239230E+00 | -0.2027463E+00 |
| 163 | -3.025778 | 0.900590 | 1.966331 | 0.1593646E+00 | 0.6287572E+00 | 0.1359572E+01 | 0.5133931E+01 | 0.7605114E-01 | 0.2392927E+00 | -0.3213961E+00 | -0.8210339E-01 |
| 165 | -2.030879 | 0.837102 | 2.957994 | 0.1177602E+00 | 0.4617991E+00 | 0.6987515E+00 | 0.4221736E+01 | 0.1554795E-01 | 0.1581996E+00 | -0.2009494E+00 | -0.4274982E-01 |
| 166 | -1.656688 | 1.713605 | 0.423179 | 0.4281849E-01 | 0.1697484E+00 | 0.6901250E-01 | 0.2127452E+01 | 0.2848552E-01 | 0.4333854E-01 | -0.4423999E-01 | -0.9014481E-03 |
| 167 | 0.864991 | 2.939704 | -2.042363 | 0.1281339E+00 | 0.5006932E+00 | 0.8391462E+00 | 0.4482103E+01 | 0.2795746E-01 | 0.1769555E+00 | -0.2287376E+00 | -0.5178216E-01 |
| 168 | -0.863185 | 1.962538 | 3.015075 | 0.1532276E+00 | 0.6073635E+00 | 0.1250757E+01 | 0.4978051E+01 | 0.6125460E-01 | 0.2272058E+00 | -0.3025708E+00 | -0.7536496E-01 |
| 169 | -0.787805 | -2.955135 | -2.006025 | 0.1174723E+00 | 0.4609167E+00 | 0.6951755E+00 | 0.4212596E+01 | 0.2365326E-01 | 0.1577218E+00 | -0.2002144E+00 | -0.4249261E-01 |
| 170 | 0.623502 | -1.796759 | -2.791373 | 0.1522083E+00 | 0.6327358E+00 | 0.1285023E+01 | 0.4725575E+01 | 0.2059651E-01 | 0.2300410E+00 | -0.3018980E+00 | -0.7185704E-01 |
| 171 | 0.840520 | -1.933936 | 2.997715 | 0.1432729E+00 | 0.5589812E+00 | 0.1067149E+01 | 0.4836034E+01 | 0.4748181E-01 | 0.2057990E+00 | -0.2718528E+00 | -0.6605374E-01 |
| 172 | 1.788605 | 2.801841 | 0.603584 | 0.1499985E+00 | 0.6312984E+00 | 0.1260765E+01 | 0.4622282E+01 | 0.2436379E-01 | 0.2268014E+00 | -0.2957782E+00 | -0.6897678E-01 |
| 173 | 2.758709 | -1.845480 | -0.512609 | 0.1314863E+00 | 0.5541052E+00 | 0.9397728E+00 | 0.4228196E+01 | 0.3760986E-01 | 0.1899703E+00 | -0.2414142E+00 | -0.5144397E-01 |
| 174 | 2.984667 | -1.978826 | 0.865757 | 0.1694397E+00 | 0.6559031E+00 | 0.1526466E+01 | 0.5450864E+01 | 0.4782511E-01 | 0.2582855E+00 | -0.3525951E+00 | -0.9430969E-01 |
| 175 | -4.301103 | 3.786023 | -0.766411 | 0.3258786E+00 | -0.1787053E+01 | 0.6287808E+01 | -0.5950708E+01 | 0.1222066E-02 | 0.1452508E+00 | -0.7372649E+00 | -0.5920141E+00 |
| 176 | -1.814061 | 0.525121 | -2.770093 | 0.1222246E+00 | 0.5124921E+00 | 0.8091213E+00 | 0.4047535E+01 | 0.1480032E-01 | 0.1718458E+00 | -0.2155685E+00 | -0.4372273E-01 |
| 177 | -3.304143 | -0.007993 | 3.131661 | 0.2456339E+00 | 0.8636181E+00 | 0.3169975E+01 | 0.7687266E+01 | 0.3658310E-02 | 0.4205556E+00 | -0.6252066E+00 | -0.2046511E+00 |
| 178 | 0.159424 | -3.183917 | -3.188191 | 0.2450805E+00 | 0.8679856E+00 | 0.3170153E+01 | 0.7619888E+01 | 0.2669502E-02 | 0.4202456E+00 | -0.6234949E+00 | -0.2032492E+00 |
| 179 | -0.079739 | -3.107231 | 3.256652 | 0.2449762E+00 | 0.8645388E+00 | 0.3158320E+01 | 0.7644842E+01 | 0.6115082E-03 | 0.4194757E+00 | -0.6228168E+00 | -0.2033410E+00 |
| 180 | -0.573306 | -2.719106 | 1.864270 | 0.1277337E+00 | 0.5304714E+00 | 0.8821996E+00 | 0.4208497E+01 | 0.6510018E-02 | 0.1814322E+00 | -0.2302466E+00 | -0.4881436E-01 |
| 181 | -0.423899 | -1.692233 | -1.703288 | 0.3723567E-01 | 0.1518588E+00 | 0.5298683E-01 | 0.1884104E+01 | 0.2310343E-01 | 0.3723139E-01 | -0.3649806E-01 | 0.7333243E-03 |
| 182 | 0.560626 | 1.828758 | 2.836035 | 0.1210195E+00 | 0.5075980E+00 | 0.7925443E+00 | 0.4019627E+01 | 0.9642627E-02 | 0.1696144E+00 | -0.2123294E+00 | -0.4271494E-01 |
| 183 | -2.717658 | 1.835523 | -0.577780 | 0.1820723E+00 | 0.7533310E+00 | 0.1888622E+01 | 0.5350166E+01 | 0.1011634E-01 | 0.2934904E+00 | -0.3986481E+00 | -0.1051577E+00 |
| 184 | -1.938059 | 2.959196 | 0.796074 | 0.1326243E+00 | 0.5216839E+00 | 0.9036672E+00 | 0.4555934E+01 | 0.1904210E-01 | 0.1859789E+00 | -0.2415367E+00 | -0.5555789E-01 |
| 185 | -2.919660 | 2.024952 | 0.800076 | 0.1103737E+00 | 0.4316125E+00 | 0.6014746E+00 | 0.4054731E+01 | 0.1654986E-01 | 0.1448551E+00 | -0.1818071E+00 | -0.3695198E-01 |
| 186 | 3.134226 | 3.245224 | 0.071836 | 0.2453889E+00 | 0.8678880E+00 | 0.3174439E+01 | 0.7636732E+01 | 0.1226481E-02 | 0.4208075E+00 | -0.6246430E+00 | -0.2038355E+00 |
| 187 | -3.122363 | -3.226888 | 0.055636 | 0.2452578E+00 | 0.8676827E+00 | 0.3171445E+01 | 0.7631743E+01 | 0.1046176E-02 | 0.4205276E+00 | -0.6241345E+00 | -0.2036069E+00 |
| 188 | 3.817475 | -4.505826 | 0.108065 | 0.3247292E+00 | -0.1774837E+01 | 0.6221072E+01 | -0.5956488E+01 | 0.1380494E-02 | 0.1446853E+00 | -0.7330800E+00 | -0.5883946E+00 |
| 189 | 3.227339 | -3.239249 | 0.001245 | 0.1654041E+00 | 0.6130418E+00 | 0.1414344E+01 | 0.5602304E+01 | 0.1280969E+00 | 0.2452756E+00 | -0.3372907E+00 | -0.9201513E-01 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 57 | -2.096082 | -1.308499 | -1.057835 | 0.2428937E-01 | 0.9641564E-01 | 0.1262510E-01 | 0.1455993E+01 | -0.4169240E+01 | 0.2191846E-01 | -0.1973301E-01 | 0.2185448E-02 |
| 58 | -2.914297 | -0.127246 | -0.115792 | 0.4716424E-02 | 0.1973394E-01 | 0.4133504E-03 | 0.4631845E+00 | -0.2196780E+01 | 0.3669843E-02 | -0.2406200E-02 | 0.1263643E-02 |
| 59 | -1.684154 | -0.553673 | 0.517543 | 0.8261345E-02 | 0.3404874E-01 | 0.9439415E-03 | 0.6832769E+00 | -0.1469004E+01 | 0.6644153E-02 | -0.4776121E-02 | 0.1868032E-02 |
| 64 | -1.014041 | 2.102827 | 1.353200 | 0.2474727E-01 | 0.9978074E-01 | 0.1278131E-01 | 0.1451372E+01 | -0.3117891E+01 | 0.2266425E-01 | -0.2038331E-01 | 0.2280938E-02 |
| 65 | -2.006327 | 2.014033 | 2.037299 | 0.1233674E-01 | 0.5844814E-01 | 0.2098292E-02 | 0.7765627E+00 | -0.1190344E+01 | 0.1163255E-01 | -0.8653065E-02 | 0.2979485E-02 |
| 66 | -2.120066 | 1.113306 | 1.266128 | 0.2392065E-01 | 0.9575938E-01 | 0.1280544E-01 | 0.1429070E+01 | -0.5345298E+01 | 0.2166185E-01 | -0.1938385E-01 | 0.2277997E-02 |
| 67 | -1.726640 | 1.786316 | -1.726279 | 0.1212948E-01 | 0.6032363E-01 | 0.2508941E-02 | 0.7314689E+00 | -0.1296598E+01 | 0.1189247E-01 | -0.8704040E-02 | 0.3188433E-02 |
| 71 | 0.170458 | 2.937347 | -0.123108 | 0.4991715E-02 | 0.2081899E-01 | 0.4962602E-03 | 0.4825804E+00 | -0.3041901E+01 | 0.3888451E-02 | -0.2572153E-02 | 0.1316298E-02 |
| 73 | -0.532355 | 0.541435 | -1.685181 | 0.8984954E-02 | 0.3765776E-01 | 0.1162348E-02 | 0.7105890E+00 | -0.1477059E+01 | 0.7391259E-02 | -0.5368079E-02 | 0.2023180E-02 |
| 79 | -0.044364 | 0.065786 | 2.968919 | 0.4402060E-02 | 0.1789009E-01 | 0.3820076E-03 | 0.4554359E+00 | -0.4115823E+01 | 0.3321173E-02 | -0.2169823E-02 | 0.1151350E-02 |
| 80 | -0.491597 | 1.714952 | -0.583071 | 0.8694103E-02 | 0.3646430E-01 | 0.1062049E-02 | 0.6946830E+00 | -0.1446323E+01 | 0.7132846E-02 | -0.5149619E-02 | 0.1983228E-02 |
| 81 | -0.581813 | -0.510324 | 1.716911 | 0.7468926E-02 | 0.2997956E-01 | 0.7170181E-03 | 0.6559713E+00 | -0.1444663E+01 | 0.5815999E-02 | -0.4137108E-02 | 0.1678891E-02 |
| 82 | -0.137746 | -0.117451 | -2.882611 | 0.4930752E-02 | 0.2012779E-01 | 0.4676878E-03 | 0.4890340E+00 | -0.3602494E+01 | 0.3764764E-02 | -0.2497580E-02 | 0.1267184E-02 |
| 85 | 0.560397 | -0.521292 | -1.708719 | 0.8784293E-02 | 0.3652436E-01 | 0.1071845E-02 | 0.7055729E+00 | -0.1453409E+01 | 0.7161169E-02 | -0.5191247E-02 | 0.1969922E-02 |
| 88 | 2.900556 | 0.070380 | -0.093596 | 0.4659431E-02 | 0.1930058E-01 | 0.4411225E-03 | 0.4640851E+00 | -0.4471551E+01 | 0.3589976E-02 | -0.2354808E-02 | 0.1235169E-02 |
| 89 | 0.098991 | 0.115536 | -2.889616 | 0.4944832E-02 | 0.2010354E-01 | 0.4906571E-03 | 0.4919562E+00 | -0.6438296E+01 | 0.3762677E-02 | -0.2499467E-02 | 0.1263209E-02 |
| 90 | 0.570464 | -1.694099 | -0.534693 | 0.8353107E-02 | 0.3471796E-01 | 0.9593031E-03 | 0.6825572E+00 | -0.1442477E+01 | 0.6773701E-02 | -0.4867913E-02 | 0.1905789E-02 |
| 91 | 0.547205 | 1.696708 | 0.536290 | 0.8404363E-02 | 0.3461592E-01 | 0.9764896E-03 | 0.6915845E+00 | -0.1470131E+01 | 0.6766813E-02 | -0.4879646E-02 | 0.1887167E-02 |
| 94 | 0.530658 | 0.596486 | 1.707380 | 0.7601914E-02 | 0.3059744E-01 | 0.7452732E-03 | 0.6619111E+00 | -0.1442437E+01 | 0.5943440E-02 | -0.4237519E-02 | 0.1705921E-02 |
| 96 | 0.111811 | -2.921318 | 0.089472 | 0.4959251E-02 | 0.2042084E-01 | 0.5116554E-03 | 0.4866682E+00 | -0.6245445E+01 | 0.3817564E-02 | -0.2529918E-02 | 0.1287646E-02 |
| 98 | -1.022244 | -2.112859 | -1.344808 | 0.2443850E-01 | 0.9734622E-01 | 0.1302498E-01 | 0.1456861E+01 | -0.4483053E+01 | 0.2213353E-01 | -0.1993051E-01 | 0.2203021E-02 |
| 101 | -0.105903 | -2.905470 | -0.129325 | 0.4949750E-02 | 0.2049516E-01 | 0.4972863E-03 | 0.4833563E+00 | -0.4090669E+01 | 0.3828629E-02 | -0.2533469E-02 | 0.1295161E-02 |
| 102 | 1.745459 | -1.765188 | -1.777089 | 0.1225927E-01 | 0.6117724E-01 | 0.2534593E-02 | 0.7341712E+00 | -0.1272635E+01 | 0.1206765E-01 | -0.8840984E-02 | 0.3226663E-02 |
| 103 | 0.964595 | -2.092817 | 1.421661 | 0.2262325E-01 | 0.8934539E-01 | 0.8825354E-02 | 0.1395724E+01 | -0.2081127E+01 | 0.2008679E-01 | -0.1783724E-01 | 0.2249554E-02 |
| 109 | 2.014760 | 1.988914 | -2.021387 | 0.1196901E-01 | 0.5557759E-01 | 0.1833826E-02 | 0.7765045E+00 | -0.1159995E+01 | 0.1106111E-01 | -0.8227820E-02 | 0.2833289E-02 |
| 113 | -1.995774 | -1.991757 | -2.014285 | 0.1214735E-01 | 0.5583384E-01 | 0.1905180E-02 | 0.7922309E+00 | -0.1187632E+01 | 0.1114869E-01 | -0.8338928E-02 | 0.2809766E-02 |
| 117 | 2.128072 | -0.975164 | 1.367443 | 0.2293971E-01 | 0.9011433E-01 | 0.9768819E-02 | 0.1416225E+01 | -0.2495582E+01 | 0.2033665E-01 | -0.1814471E-01 | 0.2191935E-02 |
| 118 | -1.326620 | 1.063996 | 2.096497 | 0.2220850E-01 | 0.8664224E-01 | 0.1022005E-01 | 0.1395561E+01 | -0.4246090E+01 | 0.1947848E-01 | -0.1729640E-01 | 0.2182080E-02 |
| 119 | 1.700035 | 0.558311 | 0.524801 | 0.8529148E-02 | 0.3520254E-01 | 0.9968253E-03 | 0.6969718E+00 | -0.1454875E+01 | 0.6889390E-02 | -0.4978144E-02 | 0.1911246E-02 |
| 123 | 2.025238 | -1.996763 | 2.003562 | 0.1226243E-01 | 0.5826085E-01 | 0.2131066E-02 | 0.7712539E+00 | -0.1211101E+01 | 0.1158239E-01 | -0.8599564E-02 | 0.2982825E-02 |
| 131 | -0.526153 | -1.675963 | 0.529766 | 0.8646343E-02 | 0.3583507E-01 | 0.1036513E-02 | 0.7004207E+00 | -0.1458933E+01 | 0.7018329E-02 | -0.5077891E-02 | 0.1940438E-02 |
| 132 | -1.743499 | -1.744298 | 1.794396 | 0.1173981E-01 | 0.5836369E-01 | 0.2288641E-02 | 0.7159881E+00 | -0.1262061E+01 | 0.1146844E-01 | -0.8345950E-02 | 0.3122486E-02 |
| 133 | -1.679090 | 0.499684 | -0.604803 | 0.8746088E-02 | 0.3747308E-01 | 0.1143214E-02 | 0.6827319E+00 | -0.1467360E+01 | 0.7311517E-02 | -0.5254763E-02 | 0.2056754E-02 |
| 136 | 1.149200 | 2.117175 | -1.257935 | 0.2461018E-01 | 0.9987385E-01 | 0.1466647E-01 | 0.1436656E+01 | -0.1245577E+02 | 0.2262416E-01 | -0.2027985E-01 | 0.2344305E-02 |
| 138 | 1.773188 | 1.759053 | 1.783248 | 0.1196761E-01 | 0.6010078E-01 | 0.2424948E-02 | 0.7179241E+00 | -0.1263304E+01 | 0.1181462E-01 | -0.8604048E-02 | 0.3210573E-02 |
| 140 | 2.123002 | 1.344194 | -1.041674 | 0.2426024E-01 | 0.9640717E-01 | 0.1248157E-01 | 0.1453211E+01 | -0.3826224E+01 | 0.2190536E-01 | -0.1970893E-01 | 0.2196431E-02 |
| 142 | 1.686915 | -0.542375 | -0.552517 | 0.8577442E-02 | 0.3608979E-01 | 0.1051508E-02 | 0.6862650E+00 | -0.1458647E+01 | 0.7046929E-02 | -0.5071412E-02 | 0.1975517E-02 |
| 145 | 1.309912 | 1.091981 | -2.147759 | 0.2327748E-01 | 0.9109619E-01 | 0.1139909E-01 | 0.1435510E+01 | -0.4449387E+01 | 0.2063143E-01 | -0.1848881E-01 | 0.2142621E-02 |
| 155 | -1.024101 | -1.341087 | -2.151901 | 0.2297968E-01 | 0.8896305E-01 | 0.1022757E-01 | 0.1438721E+01 | -0.3142839E+01 | 0.2016022E-01 | -0.1807967E-01 | 0.2080544E-02 |
| 156 | 1.338091 | -1.020376 | 2.104981 | 0.2414874E-01 | 0.9625088E-01 | 0.1292872E-01 | 0.1444439E+01 | -0.5143350E+01 | 0.2183467E-01 | -0.1960662E-01 | 0.2228051E-02 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 62 | -2.368274 | -0.065801 | -0.055711 | 0.4222184E-02 | 0.1775741E-01 | 0.1561367E-03 | 0.4280182E+00 | -0.4260115E+00 | 0.3276255E-02 | -0.2113158E-02 | 0.1163097E-02 |
| 69 | 0.047856 | 2.365173 | -0.012890 | 0.4360563E-02 | 0.1826617E-01 | 0.1616861E-03 | 0.4390728E+00 | -0.3663501E+00 | 0.3378536E-02 | -0.2190529E-02 | 0.1188007E-02 |
| 70 | 0.010159 | 0.013451 | -2.378341 | 0.4469870E-02 | 0.1837370E-01 | 0.1736590E-03 | 0.4548917E+00 | -0.3358678E+00 | 0.3410535E-02 | -0.2227645E-02 | 0.1182890E-02 |
| 74 | -1.823716 | -1.840530 | -1.861670 | 0.1188026E-01 | 0.5293857E-01 | 0.1128847E-02 | 0.8051634E+00 | -0.6257436E+00 | 0.1059910E-01 | -0.7963565E-02 | 0.2635539E-02 |
| 75 | -1.091205 | 1.123584 | -1.128990 | 0.5018636E-02 | 0.2089162E-01 | 0.1621974E-03 | 0.4852331E+00 | -0.3824196E+00 | 0.3904325E-02 | -0.2585744E-02 | 0.1318581E-02 |
| 77 | 1.120398 | -1.120352 | -1.111654 | 0.4888793E-02 | 0.2017175E-01 | 0.1487781E-03 | 0.4810671E+00 | -0.1722588E+00 | 0.3766290E-02 | -0.2489643E-02 | 0.1276647E-02 |
| 78 | -0.040817 | 0.055715 | 2.385725 | 0.3835556E-02 | 0.1549402E-01 | 0.1121527E-03 | 0.4179872E+00 | -0.2819035E+00 | 0.2852182E-02 | -0.1830860E-02 | 0.1021322E-02 |
| 92 | 1.092394 | 1.115158 | 1.145709 | 0.4717002E-02 | 0.1898088E-01 | 0.1324660E-03 | 0.4816596E+00 | -0.1990896E+00 | 0.3544411E-02 | -0.2343601E-02 | 0.1200810E-02 |
| 100 | 0.036367 | -2.347896 | 0.005447 | 0.4327107E-02 | 0.1798164E-01 | 0.1573699E-03 | 0.4403317E+00 | -0.3590011E+00 | 0.3326852E-02 | -0.2158294E-02 | 0.1168558E-02 |
| 108 | 1.864333 | 1.839302 | -1.871539 | 0.1174750E-01 | 0.5278624E-01 | 0.1114297E-02 | 0.7925047E+00 | -0.6936277E+00 | 0.1054076E-01 | -0.7884965E-02 | 0.2655797E-02 |
| 121 | -1.102559 | -1.067967 | 1.153776 | 0.4659135E-02 | 0.1875579E-01 | 0.1291214E-03 | 0.4775147E+00 | -0.2247541E+00 | 0.3499138E-02 | -0.2309329E-02 | 0.1189809E-02 |
| 124 | 1.835933 | -1.805417 | 1.833086 | 0.1184547E-01 | 0.5430303E-01 | 0.1172326E-02 | 0.7811059E+00 | -0.5204736E+00 | 0.1081785E-01 | -0.8059953E-02 | 0.2757902E-02 |
| 129 | 2.388272 | 0.003986 | -0.018201 | 0.4220710E-02 | 0.1757075E-01 | 0.1589935E-03 | 0.4323134E+00 | -0.3042034E+00 | 0.3244961E-02 | -0.2097235E-02 | 0.1147726E-02 |
| 164 | -1.819174 | 1.816960 | 1.838114 | 0.1184967E-01 | 0.5392433E-01 | 0.1094300E-02 | 0.7870556E+00 | -0.5711881E+00 | 0.1075578E-01 | -0.8030481E-02 | 0.2725300E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 135 | 1 | 13 | 2.494627 | 2.495706 | 29 |
| 2 | 157 | 1 | 24 | 1.837962 | 1.838491 | 23 |
| 3 | 180 | 1 | 26 | 1.953091 | 1.953592 | 27 |
| 4 | 171 | 1 | 33 | 1.917817 | 1.918638 | 23 |
| 5 | 97 | 1 | 39 | 2.112392 | 2.112887 | 25 |
| 6 | 179 | 1 | 41 | 1.709352 | 1.709360 | 21 |
| 7 | 181 | 2 | 14 | 2.475566 | 2.476563 | 29 |
| 8 | 170 | 2 | 21 | 1.883360 | 1.883886 | 23 |
| 9 | 99 | 2 | 28 | 1.881073 | 1.881604 | 25 |
| 10 | 154 | 2 | 36 | 2.045242 | 2.046098 | 25 |
| 11 | 169 | 2 | 37 | 1.998542 | 1.999491 | 25 |
| 12 | 178 | 2 | 42 | 1.709083 | 1.709089 | 21 |
| 13 | 116 | 3 | 15 | 2.460170 | 2.461263 | 31 |
| 14 | 84 | 3 | 23 | 1.899356 | 1.899921 | 26 |
| 15 | 114 | 3 | 25 | 2.060320 | 2.060868 | 25 |
| 16 | 139 | 3 | 34 | 1.883826 | 1.884495 | 25 |
| 17 | 167 | 3 | 40 | 1.963317 | 1.964173 | 26 |
| 18 | 159 | 3 | 43 | 1.707788 | 1.707797 | 20 |
| 19 | 83 | 4 | 16 | 2.508074 | 2.509140 | 29 |
| 20 | 182 | 4 | 22 | 1.972452 | 1.973085 | 25 |
| 21 | 72 | 4 | 27 | 1.987152 | 1.987753 | 23 |
| 22 | 168 | 4 | 35 | 1.888915 | 1.889677 | 24 |
| 23 | 115 | 4 | 38 | 1.927538 | 1.928014 | 26 |
| 24 | 158 | 4 | 44 | 1.706622 | 1.706631 | 20 |
| 25 | 125 | 5 | 13 | 2.455028 | 2.456449 | 29 |
| 26 | 173 | 5 | 18 | 1.940194 | 1.941108 | 23 |
| 27 | 122 | 5 | 28 | 1.986753 | 1.987601 | 26 |
| 28 | 174 | 5 | 29 | 1.850910 | 1.851805 | 22 |
| 29 | 104 | 5 | 39 | 1.815997 | 1.817039 | 23 |
| 30 | 189 | 5 | 45 | 1.860202 | 1.861934 | 23 |
| 31 | 137 | 6 | 15 | 2.472125 | 2.473176 | 29 |
| 32 | 105 | 6 | 20 | 1.971522 | 1.972118 | 27 |
| 33 | 172 | 6 | 27 | 1.887175 | 1.887691 | 23 |
| 34 | 106 | 6 | 31 | 2.013752 | 2.014623 | 26 |
| 35 | 107 | 6 | 40 | 1.920025 | 1.920857 | 26 |
| 36 | 186 | 6 | 46 | 1.708658 | 1.708665 | 20 |
| 37 | 166 | 7 | 16 | 2.413348 | 2.414224 | 27 |
| 38 | 183 | 7 | 19 | 1.813545 | 1.814404 | 22 |
| 39 | 68 | 7 | 25 | 1.832859 | 1.833527 | 22 |
| 40 | 185 | 7 | 32 | 2.025279 | 2.026270 | 24 |
| 41 | 184 | 7 | 38 | 1.949264 | 1.950541 | 25 |
| 42 | 56 | 7 | 47 | 1.861642 | 1.863243 | 24 |
| 43 | 86 | 8 | 14 | 2.471465 | 2.472515 | 29 |
| 44 | 151 | 8 | 17 | 1.997197 | 1.997761 | 23 |
| 45 | 112 | 8 | 26 | 1.907345 | 1.907993 | 25 |
| 46 | 150 | 8 | 30 | 1.987438 | 1.988341 | 23 |
| 47 | 111 | 8 | 37 | 1.897280 | 1.898017 | 24 |
| 48 | 187 | 8 | 48 | 1.708835 | 1.708844 | 20 |
| 49 | 95 | 9 | 14 | 2.446119 | 2.447317 | 27 |
| 50 | 60 | 9 | 19 | 2.114038 | 2.114638 | 25 |
| 51 | 176 | 9 | 23 | 1.969020 | 1.969638 | 23 |
| 52 | 61 | 9 | 30 | 1.897761 | 1.898544 | 24 |
| 53 | 152 | 9 | 36 | 1.855069 | 1.855622 | 23 |
| 54 | 162 | 9 | 49 | 1.708838 | 1.708854 | 20 |
| 55 | 110 | 10 | 16 | 2.521625 | 2.522611 | 29 |
| 56 | 63 | 10 | 17 | 1.878409 | 1.879012 | 23 |
| 57 | 153 | 10 | 24 | 2.047217 | 2.047703 | 24 |
| 58 | 163 | 10 | 32 | 1.873556 | 1.874074 | 23 |
| 59 | 165 | 10 | 35 | 1.996010 | 1.996886 | 23 |
| 60 | 177 | 10 | 50 | 1.708235 | 1.708245 | 20 |
| 61 | 126 | 11 | 13 | 2.501790 | 2.502832 | 29 |
| 62 | 148 | 11 | 20 | 1.894559 | 1.895093 | 23 |
| 63 | 146 | 11 | 22 | 1.882371 | 1.882847 | 26 |
| 64 | 160 | 11 | 29 | 2.039045 | 2.039641 | 24 |
| 65 | 143 | 11 | 33 | 1.971702 | 1.972596 | 27 |
| 66 | 128 | 11 | 51 | 1.708259 | 1.708264 | 22 |
| 67 | 144 | 12 | 15 | 2.465321 | 2.466362 | 29 |
| 68 | 161 | 12 | 18 | 1.924666 | 1.925302 | 25 |
| 69 | 141 | 12 | 21 | 1.993350 | 1.994065 | 27 |
| 70 | 149 | 12 | 31 | 1.886316 | 1.887078 | 23 |
| 71 | 147 | 12 | 34 | 1.994061 | 1.994885 | 23 |
| 72 | 127 | 12 | 52 | 1.707175 | 1.707183 | 21 |
| 73 | 87 | 13 | 53 | 1.562859 | 1.562891 | 22 |
| 74 | 134 | 14 | 53 | 1.555170 | 1.555182 | 23 |
| 75 | 93 | 15 | 53 | 1.555116 | 1.555126 | 23 |
| 76 | 76 | 16 | 53 | 1.563194 | 1.563229 | 22 |
| 77 | 120 | 21 | 23 | 3.305083 | 3.316068 | 35 |
| 78 | 130 | 26 | 28 | 3.289141 | 3.296931 | 35 |
| 79 | 188 | 45 | 55 | 0.985343 | 0.985649 | 20 |
| 80 | 175 | 47 | 54 | 0.984194 | 0.984478 | 19 |
Timing
| Factor | |
|---|---|
| Cpu | 70755.17 |
| System | 542.78 |
| Elapsed | 72945.81 |
Report data
This HTML file
