GENERAL INFO
| Title: | /PMoW P01Mo04W07O39-3H-iso-25643520 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115204 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H3Mo4O39PW7 |
| 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: | -4 |
| 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 | 0.04 |
| Elapsed | 0.40 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.60 |
| System | 0.02 |
| Elapsed | 0.65 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.75 |
| System | 0.02 |
| Elapsed | 0.95 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.46 |
| System | 0.02 |
| Elapsed | 0.51 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.35 |
| System | 0.02 |
| Elapsed | 1.41 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -377.0452 | eV |
| Kinetic Energy | 403.0009 | eV |
| Coulomb (Steric+OrbInt) Energy | -84.0907 | eV |
| XC Energy | -376.0320 | eV |
| Solvation | -18.7223 | eV |
| Total Bonding Energy | -452.8892 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000072662 |
| Orthogonalized Fragments: | 0.00043763969723 |
| SCF: | 0.00028572978163 |
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 |
|---|---|---|---|
| 1.60493794 | -1.86206740 | -0.57271990 | 2.52410952 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -15.63993425 | 3.16954367 | -0.78294818 | 6.54986720 | 11.56792486 | 9.09006705 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 4.537611 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 49.112 | 41.318 | 221.120 | 311.550 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 140.747 | 142.524 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 216.147 | 222.108 | |
| G (kJ.mol-1 // kcal.mol-1) | -43487 // -10393.6 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| Mo | 0.074512 | -2.566166 | 2.531391 |
| Mo | -0.059126 | 2.540618 | 2.574001 |
| Mo | 2.577511 | -0.172368 | 2.552520 |
| Mo | 2.610413 | 0.073183 | -2.580769 |
| P | -0.069975 | -0.024955 | -0.012922 |
| W | 0.097439 | 2.485749 | -2.518619 |
| W | 2.455113 | -2.589541 | -0.014454 |
| W | 2.536821 | 2.527618 | -0.074981 |
| W | -2.551724 | 2.521359 | 0.142389 |
| W | -2.610713 | -2.486655 | -0.096837 |
| W | -2.572494 | -0.096841 | -2.550127 |
| W | -2.530556 | 0.113966 | 2.600566 |
| O | 0.859199 | -0.935199 | 0.850065 |
| O | -1.028165 | -0.868562 | -0.882311 |
| O | 0.837052 | 0.885624 | -0.906185 |
| O | -0.912392 | 0.892764 | 0.945958 |
| O | -3.039237 | -1.158219 | 1.222837 |
| O | 3.079373 | -1.157403 | -1.135308 |
| O | -3.025231 | 1.137151 | -1.132853 |
| O | 2.994092 | 1.200282 | 1.208498 |
| O | 1.370100 | -1.276482 | -3.104977 |
| O | 1.157737 | 1.203235 | 3.033967 |
| O | -1.167393 | 1.094593 | -3.040422 |
| O | -1.184285 | -1.145805 | 3.064025 |
| O | -1.185073 | 2.968136 | -1.185500 |
| O | -1.203448 | -3.000699 | 1.191784 |
| O | 1.135558 | 3.058514 | 1.142273 |
| O | 1.180402 | -3.076464 | -1.191077 |
| O | 3.368340 | -1.491401 | 1.524828 |
| O | -3.479155 | -1.497982 | -1.465484 |
| O | 3.382962 | 1.494861 | -1.453185 |
| O | -3.415893 | 1.489139 | 1.523012 |
| O | 1.447697 | -1.458062 | 3.416745 |
| O | 1.510078 | 1.440611 | -3.388107 |
| O | -1.530712 | 1.542317 | 3.416798 |
| O | -1.807080 | -1.589876 | -3.493224 |
| O | -1.530365 | -3.462208 | -1.409549 |
| O | -1.514817 | 3.386219 | 1.485707 |
| O | 1.505817 | -3.370873 | 1.534951 |
| O | 1.492120 | 3.352860 | -1.516685 |
| O | -0.214364 | -3.752186 | 3.743490 |
| O | 3.873044 | -0.114904 | -3.734448 |
| O | -0.192680 | 3.671071 | -3.744643 |
| O | 0.216462 | 3.767429 | 3.750214 |
| O | 3.708774 | -3.776680 | -0.215396 |
| O | 3.728278 | 3.749504 | 0.207757 |
| O | -3.755760 | 3.722737 | -0.177070 |
| O | -3.824924 | -3.678430 | 0.221116 |
| O | -3.799619 | 0.321498 | -3.696156 |
| O | -3.737057 | -0.171897 | 3.807834 |
| O | 3.750593 | 0.151627 | 3.769836 |
| H | -1.533803 | -2.339026 | -2.895711 |
| H | -0.542538 | -3.343854 | -1.280397 |
| H | 1.145292 | -1.980925 | -2.412863 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 54 |
| 3,-1 | 79 |
| 3,+3 | 14 |
| 3,+1 | 40 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 0.074512 | -2.566166 | 2.531391 | 0.1240649E+06 |
| 2 | -0.059126 | 2.540618 | 2.574001 | 0.1240649E+06 |
| 3 | 2.577511 | -0.172368 | 2.552520 | 0.1240650E+06 |
| 4 | 2.610413 | 0.073183 | -2.580769 | 0.1240649E+06 |
| 5 | -0.069975 | -0.024955 | -0.012922 | 0.2439523E+04 |
| 6 | 0.097439 | 2.485749 | -2.518619 | 0.4361414E+07 |
| 7 | 2.455113 | -2.589541 | -0.014454 | 0.4361415E+07 |
| 8 | 2.536821 | 2.527618 | -0.074981 | 0.4361414E+07 |
| 9 | -2.551724 | 2.521359 | 0.142389 | 0.4361414E+07 |
| 10 | -2.610713 | -2.486655 | -0.096837 | 0.4361414E+07 |
| 11 | -2.572494 | -0.096841 | -2.550127 | 0.4361414E+07 |
| 12 | -2.530556 | 0.113966 | 2.600566 | 0.4361414E+07 |
| 13 | 0.859199 | -0.935199 | 0.850065 | 0.3187860E+03 |
| 14 | -1.028165 | -0.868562 | -0.882311 | 0.3187765E+03 |
| 15 | 0.837052 | 0.885624 | -0.906185 | 0.3187754E+03 |
| 16 | -0.912392 | 0.892764 | 0.945958 | 0.3187720E+03 |
| 17 | -3.039237 | -1.158219 | 1.222837 | 0.3188805E+03 |
| 18 | 3.079373 | -1.157403 | -1.135308 | 0.3189252E+03 |
| 19 | -3.025231 | 1.137151 | -1.132853 | 0.3188798E+03 |
| 20 | 2.994092 | 1.200282 | 1.208498 | 0.3189340E+03 |
| 21 | 1.370100 | -1.276482 | -3.104977 | 0.3188350E+03 |
| 22 | 1.157737 | 1.203235 | 3.033967 | 0.3190539E+03 |
| 23 | -1.167393 | 1.094593 | -3.040422 | 0.3188738E+03 |
| 24 | -1.184285 | -1.145805 | 3.064025 | 0.3189456E+03 |
| 25 | -1.185073 | 2.968136 | -1.185500 | 0.3188728E+03 |
| 26 | -1.203448 | -3.000699 | 1.191784 | 0.3189601E+03 |
| 27 | 1.135558 | 3.058514 | 1.142273 | 0.3189474E+03 |
| 28 | 1.180402 | -3.076464 | -1.191077 | 0.3191434E+03 |
| 29 | 3.368340 | -1.491401 | 1.524828 | 0.3191225E+03 |
| 30 | -3.479155 | -1.497982 | -1.465484 | 0.3189642E+03 |
| 31 | 3.382962 | 1.494861 | -1.453185 | 0.3190279E+03 |
| 32 | -3.415893 | 1.489139 | 1.523012 | 0.3189647E+03 |
| 33 | 1.447697 | -1.458062 | 3.416745 | 0.3190908E+03 |
| 34 | 1.510078 | 1.440611 | -3.388107 | 0.3190305E+03 |
| 35 | -1.530712 | 1.542317 | 3.416798 | 0.3190222E+03 |
| 36 | -1.807080 | -1.589876 | -3.493224 | 0.3187441E+03 |
| 37 | -1.530365 | -3.462208 | -1.409549 | 0.3187236E+03 |
| 38 | -1.514817 | 3.386219 | 1.485707 | 0.3190299E+03 |
| 39 | 1.505817 | -3.370873 | 1.534951 | 0.3190326E+03 |
| 40 | 1.492120 | 3.352860 | -1.516685 | 0.3189698E+03 |
| 41 | -0.214364 | -3.752186 | 3.743490 | 0.3195098E+03 |
| 42 | 3.873044 | -0.114904 | -3.734448 | 0.3194981E+03 |
| 43 | -0.192680 | 3.671071 | -3.744643 | 0.3193726E+03 |
| 44 | 0.216462 | 3.767429 | 3.750214 | 0.3194999E+03 |
| 45 | 3.708774 | -3.776680 | -0.215396 | 0.3193297E+03 |
| 46 | 3.728278 | 3.749504 | 0.207757 | 0.3193674E+03 |
| 47 | -3.755760 | 3.722737 | -0.177070 | 0.3193641E+03 |
| 48 | -3.824924 | -3.678430 | 0.221116 | 0.3193629E+03 |
| 49 | -3.799619 | 0.321498 | -3.696156 | 0.3193612E+03 |
| 50 | -3.737057 | -0.171897 | 3.807834 | 0.3193653E+03 |
| 51 | 3.750593 | 0.151627 | 3.769836 | 0.3195018E+03 |
| 52 | -1.533803 | -2.339026 | -2.895711 | 0.4417143E+00 |
| 53 | -0.542538 | -3.343854 | -1.280397 | 0.4331455E+00 |
| 54 | 1.145292 | -1.980925 | -2.412863 | 0.4248236E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 55 | -3.034974 | -0.838041 | -1.963060 | 0.1272354E+00 | 0.4935251E+00 | 0.8321462E+00 | 0.4494183E+01 | 0.1632251E-02 | 0.1746705E+00 | -0.2259598E+00 | -0.5128925E-01 |
| 57 | -3.236613 | 0.128887 | -3.170203 | 0.2484999E+00 | 0.9103949E+00 | 0.3341494E+01 | 0.7434646E+01 | 0.3654726E-02 | 0.4337518E+00 | -0.6399049E+00 | -0.2061531E+00 |
| 59 | -3.183564 | -0.040235 | 3.253956 | 0.2484988E+00 | 0.9029261E+00 | 0.3322652E+01 | 0.7496092E+01 | 0.1499384E-02 | 0.4325050E+00 | -0.6392785E+00 | -0.2067735E+00 |
| 62 | -1.698451 | 1.671421 | 0.532881 | 0.4214056E-01 | 0.1647314E+00 | 0.6490547E-01 | 0.2134702E+01 | 0.1649369E-01 | 0.4210743E-01 | -0.4303199E-01 | -0.9245676E-03 |
| 66 | -1.821134 | 2.742988 | -0.561763 | 0.1336306E+00 | 0.5627927E+00 | 0.9985000E+00 | 0.4276693E+01 | 0.1194414E-01 | 0.1940859E+00 | -0.2474737E+00 | -0.5338775E-01 |
| 67 | -1.986974 | 2.965419 | 0.858560 | 0.1573161E+00 | 0.6250391E+00 | 0.1342890E+01 | 0.5054303E+01 | 0.4772348E-01 | 0.2358039E+00 | -0.3153480E+00 | -0.7954413E-01 |
| 74 | -0.409645 | 0.345637 | 0.375102 | 0.1960848E+00 | 0.6610557E+00 | 0.2053701E+01 | 0.6898929E+01 | 0.1243064E-02 | 0.3002000E+00 | -0.4351360E+00 | -0.1349360E+00 |
| 82 | -0.058847 | 3.127097 | -3.182076 | 0.2489080E+00 | 0.9131227E+00 | 0.3357842E+01 | 0.7432739E+01 | 0.1580067E-02 | 0.4349789E+00 | -0.6416771E+00 | -0.2066982E+00 |
| 84 | 0.087422 | 3.196903 | 3.203122 | 0.2369667E+00 | 0.8448498E+00 | 0.2958633E+01 | 0.7401376E+01 | 0.3882751E-02 | 0.4013521E+00 | -0.5914917E+00 | -0.1901396E+00 |
| 85 | -0.574708 | 1.741948 | -2.780198 | 0.1356142E+00 | 0.5734614E+00 | 0.1034251E+01 | 0.4301474E+01 | 0.1014481E-01 | 0.1983573E+00 | -0.2533492E+00 | -0.5499194E-01 |
| 86 | 0.453950 | 1.648666 | -1.676106 | 0.4777119E-01 | 0.1904436E+00 | 0.9038692E-01 | 0.2275744E+01 | 0.1124042E-01 | 0.4979898E-01 | -0.5198705E-01 | -0.2188073E-02 |
| 87 | -0.478056 | 1.686138 | 1.727754 | 0.3766555E-01 | 0.1545735E+00 | 0.5466222E-01 | 0.1886769E+01 | 0.1094190E-01 | 0.3791410E-01 | -0.3718483E-01 | 0.7292736E-03 |
| 90 | 0.259859 | -1.154235 | -1.862810 | 0.5404107E-02 | 0.2173486E-01 | 0.6847796E-03 | 0.5276300E+00 | 0.6712994E+00 | 0.4100308E-02 | -0.2766902E-02 | 0.1333406E-02 |
| 95 | -1.688978 | 0.492618 | 1.736168 | 0.4236202E-01 | 0.1664709E+00 | 0.6639722E-01 | 0.2130931E+01 | 0.1253849E-01 | 0.4252590E-01 | -0.4343407E-01 | -0.9081732E-03 |
| 96 | 0.305490 | -0.393972 | 0.336065 | 0.2010309E+00 | 0.7017192E+00 | 0.2244866E+01 | 0.6774667E+01 | 0.4641248E-02 | 0.3150329E+00 | -0.4546361E+00 | -0.1396032E+00 |
| 99 | 2.017347 | 0.795414 | -2.986572 | 0.1377019E+00 | 0.5462405E+00 | 0.9944918E+00 | 0.4632290E+01 | 0.4286557E-01 | 0.1964711E+00 | -0.2563821E+00 | -0.5991097E-01 |
| 102 | 1.651562 | 1.674703 | -0.482180 | 0.3666523E-01 | 0.1408659E+00 | 0.4569312E-01 | 0.1979541E+01 | 0.1303572E-01 | 0.3509640E-01 | -0.3497632E-01 | 0.1200799E-03 |
| 109 | 2.980031 | -0.872147 | 1.995681 | 0.1696276E+00 | 0.6660048E+00 | 0.1547751E+01 | 0.5378116E+01 | 0.6455831E-01 | 0.2602446E+00 | -0.3539880E+00 | -0.9374339E-01 |
| 110 | 2.837083 | -0.578225 | -1.814896 | 0.1274093E+00 | 0.5207578E+00 | 0.8615017E+00 | 0.4268869E+01 | 0.1531938E-01 | 0.1794199E+00 | -0.2286504E+00 | -0.4923048E-01 |
| 113 | 2.919317 | -1.999926 | 0.796233 | 0.9621752E-01 | 0.3866329E+00 | 0.4598986E+00 | 0.3600846E+01 | 0.9049925E-02 | 0.1224474E+00 | -0.1482366E+00 | -0.2578917E-01 |
| 115 | -3.267616 | -3.131688 | 0.074368 | 0.2481954E+00 | 0.9112428E+00 | 0.3339288E+01 | 0.7412568E+01 | 0.9459156E-03 | 0.4333175E+00 | -0.6388244E+00 | -0.2055068E+00 |
| 116 | -3.055587 | -1.948715 | -0.829059 | 0.1590202E+00 | 0.6360410E+00 | 0.1383317E+01 | 0.5056871E+01 | 0.6371382E-01 | 0.2400225E+00 | -0.3210349E+00 | -0.8101231E-01 |
| 117 | -2.821514 | -1.775763 | 0.607493 | 0.1465424E+00 | 0.6170077E+00 | 0.1218416E+01 | 0.4549130E+01 | 0.1211159E-01 | 0.2197866E+00 | -0.2853213E+00 | -0.6553469E-01 |
| 118 | -2.013498 | -2.988963 | -0.780537 | 0.1403208E+00 | 0.5195187E+00 | 0.9950644E+00 | 0.5025920E+01 | 0.1003207E+00 | 0.1953806E+00 | -0.2608815E+00 | -0.6550092E-01 |
| 120 | -1.858768 | -2.743027 | 0.585823 | 0.1277749E+00 | 0.5352365E+00 | 0.9028187E+00 | 0.4173270E+01 | 0.1999618E-01 | 0.1822763E+00 | -0.2307436E+00 | -0.4846722E-01 |
| 122 | 0.085511 | -1.965035 | -1.013298 | 0.7268613E-02 | 0.2856608E-01 | 0.1254263E-02 | 0.6579330E+00 | 0.1044969E+01 | 0.5544121E-02 | -0.3946721E-02 | 0.1597400E-02 |
| 124 | -1.781789 | -1.639366 | -0.474958 | 0.4675540E-01 | 0.1858235E+00 | 0.8549108E-01 | 0.2250257E+01 | 0.1012303E-01 | 0.4839353E-01 | -0.5033118E-01 | -0.1937650E-02 |
| 126 | -0.762365 | -3.368092 | -1.307021 | 0.3127231E+00 | -0.1611990E+01 | 0.5476894E+01 | -0.6159099E+01 | 0.3575849E-02 | 0.1450186E+00 | -0.6930349E+00 | -0.5480162E+00 |
| 129 | 0.455907 | -1.718820 | 1.659434 | 0.3761717E-01 | 0.1538041E+00 | 0.5416813E-01 | 0.1892149E+01 | 0.1485959E-01 | 0.3775987E-01 | -0.3706871E-01 | 0.6911621E-03 |
| 130 | 1.764871 | -2.845222 | -0.643998 | 0.2054442E+00 | 0.7994719E+00 | 0.2336869E+01 | 0.6165473E+01 | 0.4930404E-02 | 0.3386254E+00 | -0.4773829E+00 | -0.1387575E+00 |
| 131 | 1.943293 | -2.984511 | 0.809287 | 0.1306382E+00 | 0.5138582E+00 | 0.8948843E+00 | 0.4510450E+01 | 0.1866549E-01 | 0.1822152E+00 | -0.2359659E+00 | -0.5375065E-01 |
| 134 | 3.181963 | 3.189260 | 0.077730 | 0.2490551E+00 | 0.8963218E+00 | 0.3315719E+01 | 0.7579519E+01 | 0.1656725E-02 | 0.4324573E+00 | -0.6408341E+00 | -0.2083768E+00 |
| 135 | -3.203438 | 3.171578 | -0.029964 | 0.2484802E+00 | 0.9026336E+00 | 0.3320998E+01 | 0.7497584E+01 | 0.3370017E-02 | 0.4324211E+00 | -0.6391837E+00 | -0.2067627E+00 |
| 137 | -2.787981 | 1.778957 | -0.534584 | 0.1393982E+00 | 0.5885329E+00 | 0.1092677E+01 | 0.4388044E+01 | 0.1439707E-01 | 0.2056933E+00 | -0.2642534E+00 | -0.5856010E-01 |
| 138 | -0.211938 | -1.418151 | -3.249388 | 0.5150636E-02 | 0.1998222E-01 | 0.7188304E-03 | 0.5297499E+00 | 0.1124747E+00 | 0.3771436E-02 | -0.2547317E-02 | 0.1224119E-02 |
| 141 | -0.463063 | -0.364159 | -0.363945 | 0.2077379E+00 | 0.7775192E+00 | 0.2551017E+01 | 0.6457954E+01 | 0.2848500E-01 | 0.3388025E+00 | -0.4832252E+00 | -0.1444227E+00 |
| 142 | 0.294566 | 0.345384 | -0.374327 | 0.1989673E+00 | 0.6857618E+00 | 0.2170039E+01 | 0.6814114E+01 | 0.8588313E-02 | 0.3089961E+00 | -0.4465518E+00 | -0.1375557E+00 |
| 143 | 0.846180 | 1.918121 | -2.962669 | 0.1363130E+00 | 0.5424454E+00 | 0.9853739E+00 | 0.4586548E+01 | 0.2928990E-01 | 0.1940722E+00 | -0.2525331E+00 | -0.5846088E-01 |
| 144 | 0.586643 | 1.826805 | 2.798979 | 0.1591388E+00 | 0.6642497E+00 | 0.1418567E+01 | 0.4848141E+01 | 0.3400085E-01 | 0.2448906E+00 | -0.3237188E+00 | -0.7882821E-01 |
| 145 | 3.286084 | -0.027428 | -3.198298 | 0.2378541E+00 | 0.8337526E+00 | 0.2944707E+01 | 0.7546757E+01 | 0.6451107E-03 | 0.4011308E+00 | -0.5938234E+00 | -0.1926926E+00 |
| 146 | 3.204940 | 0.000730 | 3.203834 | 0.2372802E+00 | 0.8393803E+00 | 0.2950685E+01 | 0.7466039E+01 | 0.1695359E-02 | 0.4010153E+00 | -0.5921855E+00 | -0.1911702E+00 |
| 147 | 2.998100 | 0.820016 | -1.973093 | 0.1241451E+00 | 0.5047138E+00 | 0.8083281E+00 | 0.4218106E+01 | 0.2387913E-01 | 0.1728246E+00 | -0.2194708E+00 | -0.4664619E-01 |
| 148 | 2.778486 | 0.551177 | 1.840400 | 0.1230748E+00 | 0.5183984E+00 | 0.8246985E+00 | 0.4047913E+01 | 0.1228639E-01 | 0.1738344E+00 | -0.2180692E+00 | -0.4423479E-01 |
| 149 | -2.994492 | 1.959841 | 0.876421 | 0.1478471E+00 | 0.5851461E+00 | 0.1172073E+01 | 0.4868219E+01 | 0.3491093E-01 | 0.2162168E+00 | -0.2861471E+00 | -0.6993029E-01 |
| 150 | -0.824495 | 2.964347 | 1.988364 | 0.1156552E+00 | 0.4552846E+00 | 0.6709429E+00 | 0.4155329E+01 | 0.2294347E-01 | 0.1547082E+00 | -0.1955952E+00 | -0.4088701E-01 |
| 151 | -1.559167 | -2.699441 | -2.366696 | 0.3216446E-01 | 0.9575263E-01 | 0.3962696E-01 | 0.2341116E+01 | 0.3143695E-01 | 0.2529911E-01 | -0.2666005E-01 | -0.1360948E-02 |
| 153 | 0.033111 | -3.245089 | -1.251959 | 0.3884674E-01 | 0.1146182E+00 | 0.6565063E-01 | 0.2678862E+01 | 0.3570924E-02 | 0.3189664E-01 | -0.3513873E-01 | -0.3242084E-02 |
| 154 | -0.079319 | -3.200452 | 3.179796 | 0.2378341E+00 | 0.8487183E+00 | 0.2985254E+01 | 0.7412643E+01 | 0.1826751E-02 | 0.4035883E+00 | -0.5949970E+00 | -0.1914087E+00 |
| 155 | -0.603546 | -2.775574 | 1.819405 | 0.1448124E+00 | 0.6095333E+00 | 0.1166457E+01 | 0.4514664E+01 | 0.2778842E-01 | 0.2162488E+00 | -0.2801143E+00 | -0.6386548E-01 |
| 157 | 1.687025 | -0.545838 | 1.671839 | 0.3219266E-01 | 0.1311387E+00 | 0.3711405E-01 | 0.1711894E+01 | 0.2567588E-01 | 0.3121044E-01 | -0.2963620E-01 | 0.1574246E-02 |
| 158 | 1.969365 | 2.948104 | -0.838663 | 0.1355625E+00 | 0.5403707E+00 | 0.9759003E+00 | 0.4561987E+01 | 0.2136364E-01 | 0.1927770E+00 | -0.2504612E+00 | -0.5768428E-01 |
| 159 | 1.786063 | 2.792969 | 0.574354 | 0.1434319E+00 | 0.6010254E+00 | 0.1156313E+01 | 0.4506055E+01 | 0.1190580E-01 | 0.2130148E+00 | -0.2757732E+00 | -0.6275844E-01 |
| 160 | 3.133154 | -3.232248 | -0.123016 | 0.2435916E+00 | 0.8877165E+00 | 0.3190957E+01 | 0.7375241E+01 | 0.8820557E-02 | 0.4207495E+00 | -0.6195699E+00 | -0.1988204E+00 |
| 161 | 1.624156 | -1.725921 | 0.409278 | 0.4082689E-01 | 0.1588141E+00 | 0.6076524E-01 | 0.2100396E+01 | 0.9370275E-02 | 0.4036788E-01 | -0.4103223E-01 | -0.6643486E-03 |
| 162 | -2.159748 | -0.903520 | -3.022949 | 0.1522184E+00 | 0.5803632E+00 | 0.1221659E+01 | 0.5152587E+01 | 0.1225607E+00 | 0.2213260E+00 | -0.2975613E+00 | -0.7623523E-01 |
| 164 | -2.785298 | -0.561130 | 1.862439 | 0.1388553E+00 | 0.5847463E+00 | 0.1086855E+01 | 0.4387829E+01 | 0.1007572E-01 | 0.2043647E+00 | -0.2625428E+00 | -0.5817809E-01 |
| 165 | -0.586741 | -1.811738 | 2.794847 | 0.1219096E+00 | 0.5107037E+00 | 0.8008384E+00 | 0.4044274E+01 | 0.2096765E-02 | 0.1711767E+00 | -0.2146775E+00 | -0.4350077E-01 |
| 166 | -1.764930 | -0.469384 | -1.676172 | 0.4604343E-01 | 0.1831688E+00 | 0.8343786E-01 | 0.2225228E+01 | 0.1413130E-01 | 0.4751114E-01 | -0.4923009E-01 | -0.1718949E-02 |
| 167 | -1.808492 | -0.559907 | 2.829725 | 0.1546124E+00 | 0.6468668E+00 | 0.1358352E+01 | 0.4744667E+01 | 0.2001066E-01 | 0.2356931E+00 | -0.3096695E+00 | -0.7397641E-01 |
| 168 | 0.830692 | -2.970850 | 1.991656 | 0.1418222E+00 | 0.5618053E+00 | 0.1054296E+01 | 0.4730800E+01 | 0.5859304E-01 | 0.2043754E+00 | -0.2682995E+00 | -0.6392408E-01 |
| 169 | 1.176423 | -2.328591 | -2.004485 | 0.5241836E-01 | 0.1315767E+00 | 0.1145182E+00 | 0.3845091E+01 | 0.1413332E-01 | 0.4300963E-01 | -0.5312508E-01 | -0.1011546E-01 |
| 170 | 0.798263 | -1.969446 | 2.976904 | 0.1243718E+00 | 0.4893645E+00 | 0.7879422E+00 | 0.4363659E+01 | 0.3383155E-01 | 0.1705366E+00 | -0.2187320E+00 | -0.4819545E-01 |
| 171 | 1.966891 | -0.850007 | 2.990618 | 0.1431853E+00 | 0.5610715E+00 | 0.1069582E+01 | 0.4813111E+01 | 0.4753385E-01 | 0.2060327E+00 | -0.2717976E+00 | -0.6576486E-01 |
| 172 | 1.954589 | -0.649019 | -2.826793 | 0.1494690E+00 | 0.5650851E+00 | 0.1151011E+01 | 0.5133552E+01 | 0.1162674E+00 | 0.2150514E+00 | -0.2888316E+00 | -0.7378016E-01 |
| 173 | -2.798835 | 0.558188 | -1.790681 | 0.1422932E+00 | 0.6056725E+00 | 0.1155252E+01 | 0.4412475E+01 | 0.6272229E-02 | 0.2123002E+00 | -0.2731822E+00 | -0.6088206E-01 |
| 174 | -2.982751 | 0.843836 | 2.015892 | 0.1368871E+00 | 0.5454762E+00 | 0.9940955E+00 | 0.4593125E+01 | 0.2837949E-01 | 0.1953061E+00 | -0.2542431E+00 | -0.5893701E-01 |
| 175 | -1.819207 | 0.538762 | -2.795578 | 0.1521507E+00 | 0.6382221E+00 | 0.1320829E+01 | 0.4681997E+01 | 0.1094336E-01 | 0.2308768E+00 | -0.3021980E+00 | -0.7132125E-01 |
| 176 | -1.986919 | 0.874193 | 3.017236 | 0.1492172E+00 | 0.5930335E+00 | 0.1198721E+01 | 0.4877889E+01 | 0.4169399E-01 | 0.2193703E+00 | -0.2904821E+00 | -0.7111186E-01 |
| 177 | 2.772238 | -1.822250 | -0.612299 | 0.1467482E+00 | 0.6057315E+00 | 0.1200897E+01 | 0.4644666E+01 | 0.1289319E-01 | 0.2181811E+00 | -0.2849293E+00 | -0.6674823E-01 |
| 178 | 2.970034 | 1.966047 | -0.809474 | 0.1513359E+00 | 0.6036979E+00 | 0.1241820E+01 | 0.4905653E+01 | 0.3272340E-01 | 0.2240135E+00 | -0.2971025E+00 | -0.7308903E-01 |
| 179 | -0.836181 | 2.003062 | 2.996954 | 0.1263139E+00 | 0.4979726E+00 | 0.8163871E+00 | 0.4400409E+01 | 0.3744080E-01 | 0.1742989E+00 | -0.2241046E+00 | -0.4980574E-01 |
| 180 | -0.586512 | 2.725951 | -1.803406 | 0.1500436E+00 | 0.6343567E+00 | 0.1284205E+01 | 0.4602308E+01 | 0.1429925E-01 | 0.2273721E+00 | -0.2961551E+00 | -0.6878297E-01 |
| 181 | -1.594337 | -2.169419 | -3.028072 | 0.3181750E+00 | -0.1621079E+01 | 0.5635670E+01 | -0.6303557E+01 | 0.1229803E-02 | 0.1555936E+00 | -0.7164570E+00 | -0.5608634E+00 |
| 182 | 1.694856 | 0.479145 | -1.716562 | 0.2985504E-01 | 0.1205759E+00 | 0.3046779E-01 | 0.1642034E+01 | 0.3379418E-01 | 0.2834555E-01 | -0.2654713E-01 | 0.1798419E-02 |
| 183 | 0.570754 | 2.796846 | 1.812974 | 0.1333994E+00 | 0.5563607E+00 | 0.9714993E+00 | 0.4313669E+01 | 0.7934674E-02 | 0.1927249E+00 | -0.2463597E+00 | -0.5363476E-01 |
| 184 | 0.840536 | 2.929503 | -1.973713 | 0.1493796E+00 | 0.5962752E+00 | 0.1206032E+01 | 0.4860174E+01 | 0.4300804E-01 | 0.2201292E+00 | -0.2911897E+00 | -0.7106045E-01 |
| 185 | 1.825641 | 0.548321 | 2.787817 | 0.1043464E+00 | 0.4343248E+00 | 0.5668947E+00 | 0.3669396E+01 | 0.1309310E-01 | 0.1387920E+00 | -0.1690029E+00 | -0.3021084E-01 |
| 186 | 1.195954 | -1.821456 | -2.566295 | 0.3015905E+00 | -0.1478605E+01 | 0.4998522E+01 | -0.6321069E+01 | 0.3944764E-02 | 0.1429977E+00 | -0.6556465E+00 | -0.5126489E+00 |
| 187 | 2.764357 | 1.814532 | 0.609255 | 0.1537255E+00 | 0.6486166E+00 | 0.1354694E+01 | 0.4686713E+01 | 0.1323359E-01 | 0.2347644E+00 | -0.3073747E+00 | -0.7261028E-01 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 56 | -0.046483 | 2.336903 | 0.035605 | 0.4459408E-02 | 0.1853630E-01 | 0.1626817E-03 | 0.4491438E+00 | -0.3152535E+00 | 0.3436278E-02 | -0.2238481E-02 | 0.1197797E-02 |
| 65 | -1.849616 | 1.857831 | 1.879061 | 0.1225371E-01 | 0.5576967E-01 | 0.1263316E-02 | 0.8047505E+00 | -0.6937122E+00 | 0.1116497E-01 | -0.8387528E-02 | 0.2777445E-02 |
| 68 | -1.142375 | 1.101108 | -1.118740 | 0.5296724E-02 | 0.2207479E-01 | 0.1765601E-03 | 0.5024144E+00 | -0.2574943E+00 | 0.4141244E-02 | -0.2763790E-02 | 0.1377454E-02 |
| 71 | -2.421264 | 0.051942 | 0.107838 | 0.4733228E-02 | 0.1990701E-01 | 0.2000673E-03 | 0.4618875E+00 | -0.2336448E+00 | 0.3700951E-02 | -0.2425150E-02 | 0.1275801E-02 |
| 75 | -1.133015 | -1.106513 | 1.160370 | 0.5066523E-02 | 0.2081230E-01 | 0.1557905E-03 | 0.4948534E+00 | -0.7566163E-01 | 0.3897843E-02 | -0.2592611E-02 | 0.1305232E-02 |
| 77 | 0.061869 | -0.048551 | 2.367112 | 0.4160258E-02 | 0.1715047E-01 | 0.1369861E-03 | 0.4323852E+00 | -0.3279405E+00 | 0.3167396E-02 | -0.2047174E-02 | 0.1120222E-02 |
| 91 | 0.935797 | -1.127487 | -1.251380 | 0.4077290E-02 | 0.1671701E-01 | 0.1315660E-03 | 0.4289506E+00 | -0.5180526E+00 | 0.3084950E-02 | -0.1990648E-02 | 0.1094302E-02 |
| 93 | 1.797724 | -1.813800 | 1.830561 | 0.1167907E-01 | 0.5272905E-01 | 0.1055611E-02 | 0.7856765E+00 | -0.5378627E+00 | 0.1051434E-01 | -0.7846419E-02 | 0.2667922E-02 |
| 97 | 1.835427 | 1.772289 | -1.827336 | 0.1194705E-01 | 0.5440646E-01 | 0.1143964E-02 | 0.7907945E+00 | -0.6259305E+00 | 0.1086042E-01 | -0.8119233E-02 | 0.2741191E-02 |
| 103 | 1.084900 | 1.080586 | 1.117120 | 0.4535055E-02 | 0.1848864E-01 | 0.1255737E-03 | 0.4631048E+00 | -0.1940311E+00 | 0.3438197E-02 | -0.2254234E-02 | 0.1183962E-02 |
| 111 | 2.326825 | 0.021020 | 0.005155 | 0.4041007E-02 | 0.1663604E-01 | 0.1268118E-03 | 0.4246642E+00 | -0.3123143E+00 | 0.3067038E-02 | -0.1975065E-02 | 0.1091973E-02 |
| 132 | -0.092977 | -2.355149 | -0.111755 | 0.4047381E-02 | 0.1665812E-01 | 0.1175185E-03 | 0.4252169E+00 | -0.2866709E+00 | 0.3071492E-02 | -0.1978453E-02 | 0.1093039E-02 |
| 152 | -0.198414 | -0.492513 | -2.641597 | 0.2953893E-02 | 0.1169467E-01 | 0.8620508E-04 | 0.3583299E+00 | -0.7338222E+00 | 0.2123718E-02 | -0.1323769E-02 | 0.7999497E-03 |
| 163 | -1.698261 | -1.862704 | -1.847580 | 0.1037525E-01 | 0.4670950E-01 | 0.1017356E-02 | 0.7281239E+00 | -0.8609966E+00 | 0.9202012E-02 | -0.6726650E-02 | 0.2475362E-02 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 58 | -2.927811 | 0.083856 | 0.137049 | 0.5212060E-02 | 0.2147852E-01 | 0.5472107E-03 | 0.5026795E+00 | -0.4419172E+01 | 0.4029620E-02 | -0.2689611E-02 | 0.1340009E-02 |
| 60 | -1.725767 | 0.585275 | -0.455358 | 0.9744320E-02 | 0.4121105E-01 | 0.1354649E-02 | 0.7433363E+00 | -0.1445286E+01 | 0.8144911E-02 | -0.5987060E-02 | 0.2157851E-02 |
| 61 | -1.763206 | 1.699451 | -1.769693 | 0.1219238E-01 | 0.6088053E-01 | 0.2474134E-02 | 0.7310534E+00 | -0.1251484E+01 | 0.1200121E-01 | -0.8782287E-02 | 0.3218923E-02 |
| 63 | -2.136431 | 1.158978 | 1.239990 | 0.2572130E-01 | 0.1014202E+00 | 0.1442117E-01 | 0.1522802E+01 | -0.5027065E+01 | 0.2333849E-01 | -0.2132192E-01 | 0.2016563E-02 |
| 64 | -2.006019 | 2.008525 | 2.021092 | 0.1247790E-01 | 0.5846333E-01 | 0.2028700E-02 | 0.7912225E+00 | -0.1161680E+01 | 0.1167129E-01 | -0.8726737E-02 | 0.2944549E-02 |
| 69 | -1.031163 | 2.111944 | 1.367977 | 0.2470849E-01 | 0.9730660E-01 | 0.1219461E-01 | 0.1484389E+01 | -0.3082379E+01 | 0.2223614E-01 | -0.2014562E-01 | 0.2090514E-02 |
| 70 | -0.592234 | 0.521005 | -1.680352 | 0.9125923E-02 | 0.3907844E-01 | 0.1192603E-02 | 0.7027550E+00 | -0.1421971E+01 | 0.7657346E-02 | -0.5545084E-02 | 0.2112263E-02 |
| 72 | 0.095923 | -0.078782 | 2.963111 | 0.4813416E-02 | 0.1974418E-01 | 0.4490550E-03 | 0.4789199E+00 | -0.3079429E+01 | 0.3684692E-02 | -0.2433339E-02 | 0.1251354E-02 |
| 73 | -0.232263 | -0.499107 | -3.004071 | 0.3042433E-02 | 0.1190523E-01 | 0.1186488E-03 | 0.3697521E+00 | -0.1440410E+01 | 0.2167620E-02 | -0.1358934E-02 | 0.8086861E-03 |
| 76 | -0.540287 | -0.577850 | 1.703908 | 0.8433715E-02 | 0.3482572E-01 | 0.9559348E-03 | 0.6914243E+00 | -0.1431300E+01 | 0.6807592E-02 | -0.4908755E-02 | 0.1898837E-02 |
| 78 | -0.604070 | 1.653426 | -0.506616 | 0.9102730E-02 | 0.3794427E-01 | 0.1137170E-02 | 0.7206976E+00 | -0.1433867E+01 | 0.7463477E-02 | -0.5440885E-02 | 0.2022592E-02 |
| 79 | 0.499254 | 1.701701 | 0.536950 | 0.8169945E-02 | 0.3393416E-01 | 0.8932230E-03 | 0.6729889E+00 | -0.1414744E+01 | 0.6607249E-02 | -0.4730957E-02 | 0.1876292E-02 |
| 80 | -1.061283 | 1.331544 | 2.152223 | 0.2469614E-01 | 0.9786783E-01 | 0.1269209E-01 | 0.1474647E+01 | -0.3556282E+01 | 0.2232466E-01 | -0.2018236E-01 | 0.2142296E-02 |
| 81 | 1.660584 | 0.528805 | 0.553868 | 0.7706906E-02 | 0.3156706E-01 | 0.7899106E-03 | 0.6564161E+00 | -0.1437832E+01 | 0.6124556E-02 | -0.4357348E-02 | 0.1767208E-02 |
| 83 | -0.152523 | 2.918866 | 0.115156 | 0.5116009E-02 | 0.2117007E-01 | 0.5134573E-03 | 0.4944355E+00 | -0.3065230E+01 | 0.3964481E-02 | -0.2636443E-02 | 0.1328038E-02 |
| 88 | 0.567269 | 0.488443 | 1.704956 | 0.7770095E-02 | 0.3198189E-01 | 0.8159286E-03 | 0.6567795E+00 | -0.1444941E+01 | 0.6205526E-02 | -0.4415579E-02 | 0.1789947E-02 |
| 89 | 0.455009 | -0.797064 | -1.767091 | 0.5140538E-02 | 0.2106924E-01 | 0.4361900E-03 | 0.5007779E+00 | -0.1817364E+01 | 0.3951166E-02 | -0.2635021E-02 | 0.1316145E-02 |
| 92 | 1.217388 | -1.123035 | 2.098136 | 0.2230023E-01 | 0.8743978E-01 | 0.1086728E-01 | 0.1392365E+01 | -0.6573892E+01 | 0.1964613E-01 | -0.1743232E-01 | 0.2213812E-02 |
| 94 | 1.686298 | -0.520362 | -0.583752 | 0.7926723E-02 | 0.3261035E-01 | 0.8296641E-03 | 0.6659075E+00 | -0.1420163E+01 | 0.6339869E-02 | -0.4527152E-02 | 0.1812717E-02 |
| 98 | -1.736790 | -0.505996 | 0.602069 | 0.9230735E-02 | 0.3872986E-01 | 0.1189107E-02 | 0.7227051E+00 | -0.1438443E+01 | 0.7621237E-02 | -0.5560010E-02 | 0.2061227E-02 |
| 100 | 1.395637 | 0.922749 | -2.089742 | 0.2337455E-01 | 0.9138079E-01 | 0.1016547E-01 | 0.1440999E+01 | -0.2591418E+01 | 0.2071678E-01 | -0.1858837E-01 | 0.2128414E-02 |
| 101 | 2.075177 | 0.987310 | -1.356291 | 0.2195974E-01 | 0.8479010E-01 | 0.9166672E-02 | 0.1399523E+01 | -0.3047435E+01 | 0.1907609E-01 | -0.1695465E-01 | 0.2121436E-02 |
| 104 | 1.731120 | 1.795172 | 1.773710 | 0.1216801E-01 | 0.6077795E-01 | 0.2482770E-02 | 0.7298489E+00 | -0.1265652E+01 | 0.1197794E-01 | -0.8761389E-02 | 0.3216549E-02 |
| 105 | 2.010614 | 1.958849 | -2.008015 | 0.1233033E-01 | 0.5827457E-01 | 0.2048044E-02 | 0.7782014E+00 | -0.1172108E+01 | 0.1160199E-01 | -0.8635327E-02 | 0.2966658E-02 |
| 106 | 1.290387 | 2.085108 | -1.046084 | 0.2540782E-01 | 0.9882204E-01 | 0.1294288E-01 | 0.1531222E+01 | -0.3459287E+01 | 0.2277528E-01 | -0.2084505E-01 | 0.1930231E-02 |
| 107 | 2.947112 | -0.048593 | 0.101318 | 0.4778102E-02 | 0.1949923E-01 | 0.4714098E-03 | 0.4790212E+00 | -0.7100061E+01 | 0.3639061E-02 | -0.2403314E-02 | 0.1235746E-02 |
| 108 | 2.090413 | -1.239325 | 1.128967 | 0.2303765E-01 | 0.9236980E-01 | 0.1230344E-01 | 0.1391490E+01 | -0.8211979E+01 | 0.2075045E-01 | -0.1840845E-01 | 0.2341999E-02 |
| 112 | 1.899552 | -1.793486 | -1.742531 | 0.1477540E-01 | 0.6984649E-01 | 0.3800584E-02 | 0.8777433E+00 | -0.1420866E+01 | 0.1419555E-01 | -0.1092948E-01 | 0.3266070E-02 |
| 114 | -2.223379 | -1.097274 | -1.235730 | 0.2713045E-01 | 0.1094762E+00 | 0.1644823E-01 | 0.1541896E+01 | -0.4292657E+01 | 0.2527941E-01 | -0.2318976E-01 | 0.2089647E-02 |
| 119 | -0.617361 | -1.676270 | 0.537077 | 0.8905630E-02 | 0.3696613E-01 | 0.1102322E-02 | 0.7132639E+00 | -0.1458148E+01 | 0.7259630E-02 | -0.5277728E-02 | 0.1981902E-02 |
| 121 | 0.082215 | -2.944736 | 0.106973 | 0.4788205E-02 | 0.1943546E-01 | 0.4068862E-03 | 0.4822879E+00 | -0.2289354E+01 | 0.3629804E-02 | -0.2400745E-02 | 0.1229059E-02 |
| 123 | -2.175050 | -2.145036 | -2.029827 | 0.1216785E-01 | 0.5455925E-01 | 0.2057488E-02 | 0.8130205E+00 | -0.1298774E+01 | 0.1094145E-01 | -0.8243086E-02 | 0.2698363E-02 |
| 125 | -1.770698 | -1.745571 | 1.802399 | 0.1227065E-01 | 0.6177022E-01 | 0.2542496E-02 | 0.7282488E+00 | -0.1248451E+01 | 0.1216937E-01 | -0.8896192E-02 | 0.3273181E-02 |
| 127 | 0.345268 | -1.772337 | -0.719489 | 0.6869516E-02 | 0.2808832E-01 | 0.7943970E-03 | 0.6090193E+00 | -0.1878655E+01 | 0.5394149E-02 | -0.3766220E-02 | 0.1627929E-02 |
| 128 | 1.991602 | -2.004581 | 2.037963 | 0.1217154E-01 | 0.5698514E-01 | 0.2013259E-02 | 0.7788027E+00 | -0.1201211E+01 | 0.1134670E-01 | -0.8447110E-02 | 0.2899587E-02 |
| 133 | 1.087350 | -2.131092 | 1.236958 | 0.2520248E-01 | 0.1024725E+00 | 0.1513530E-01 | 0.1456839E+01 | -0.7994309E+01 | 0.2329899E-01 | -0.2097986E-01 | 0.2319128E-02 |
| 136 | -0.138757 | -2.162704 | -1.065324 | 0.7109785E-02 | 0.2848477E-01 | 0.9088060E-03 | 0.6359573E+00 | -0.2290524E+01 | 0.5502257E-02 | -0.3883322E-02 | 0.1618935E-02 |
| 139 | -1.555199 | -1.877388 | -1.866994 | 0.1040473E-01 | 0.4688639E-01 | 0.1307881E-02 | 0.7288160E+00 | -0.1125141E+01 | 0.9238213E-02 | -0.6754829E-02 | 0.2483385E-02 |
| 140 | -0.283316 | -1.243448 | -2.505298 | 0.3605939E-02 | 0.1434817E-01 | 0.1448819E-03 | 0.4072371E+00 | -0.1290838E+01 | 0.2634824E-02 | -0.1682606E-02 | 0.9522179E-03 |
| 156 | 0.310846 | -1.486978 | -1.664699 | 0.5220671E-02 | 0.2100556E-01 | 0.4766514E-03 | 0.5154138E+00 | -0.2223412E+01 | 0.3952033E-02 | -0.2652676E-02 | 0.1299357E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 129 | 1 | 13 | 2.470353 | 2.471417 | 29 |
| 2 | 165 | 1 | 24 | 1.971216 | 1.971783 | 26 |
| 3 | 155 | 1 | 26 | 1.901722 | 1.902339 | 24 |
| 4 | 170 | 1 | 33 | 1.974179 | 1.975026 | 25 |
| 5 | 168 | 1 | 39 | 1.920698 | 1.921486 | 24 |
| 6 | 154 | 1 | 41 | 1.720256 | 1.720267 | 21 |
| 7 | 96 | 2 | 13 | 1.560979 | 1.561013 | 22 |
| 8 | 141 | 2 | 14 | 1.544551 | 1.544673 | 23 |
| 9 | 142 | 2 | 15 | 1.565174 | 1.565228 | 21 |
| 10 | 74 | 2 | 16 | 1.572045 | 1.572049 | 19 |
| 11 | 86 | 3 | 15 | 2.389011 | 2.390362 | 30 |
| 12 | 85 | 3 | 23 | 1.951254 | 1.951651 | 27 |
| 13 | 180 | 3 | 25 | 1.911738 | 1.912137 | 23 |
| 14 | 143 | 3 | 34 | 1.960579 | 1.961198 | 23 |
| 15 | 184 | 3 | 40 | 1.923770 | 1.924387 | 25 |
| 16 | 82 | 3 | 43 | 1.729824 | 1.729826 | 20 |
| 17 | 87 | 4 | 16 | 2.468605 | 2.469661 | 32 |
| 18 | 144 | 4 | 22 | 1.865721 | 1.866268 | 23 |
| 19 | 183 | 4 | 27 | 1.935287 | 1.935775 | 28 |
| 20 | 179 | 4 | 35 | 1.967861 | 1.968653 | 23 |
| 21 | 150 | 4 | 38 | 2.004611 | 2.005539 | 26 |
| 22 | 84 | 4 | 44 | 1.721770 | 1.721775 | 20 |
| 23 | 161 | 5 | 13 | 2.455846 | 2.456889 | 29 |
| 24 | 177 | 5 | 18 | 1.922767 | 1.923158 | 23 |
| 25 | 130 | 5 | 28 | 1.801784 | 1.801892 | 22 |
| 26 | 113 | 5 | 29 | 2.099829 | 2.100401 | 25 |
| 27 | 131 | 5 | 39 | 1.977953 | 1.978563 | 23 |
| 28 | 160 | 5 | 45 | 1.738201 | 1.738219 | 23 |
| 29 | 102 | 6 | 15 | 2.505247 | 2.506289 | 29 |
| 30 | 187 | 6 | 20 | 1.902166 | 1.902607 | 25 |
| 31 | 159 | 6 | 27 | 1.930568 | 1.931054 | 26 |
| 32 | 178 | 6 | 31 | 1.918851 | 1.919424 | 23 |
| 33 | 158 | 6 | 40 | 1.962380 | 1.963023 | 26 |
| 34 | 134 | 6 | 46 | 1.729889 | 1.729890 | 20 |
| 35 | 62 | 7 | 16 | 2.446519 | 2.447630 | 27 |
| 36 | 137 | 7 | 19 | 1.940743 | 1.941191 | 27 |
| 37 | 66 | 7 | 25 | 1.957200 | 1.957593 | 25 |
| 38 | 149 | 7 | 32 | 1.928312 | 1.928916 | 25 |
| 39 | 67 | 7 | 38 | 1.904642 | 1.905232 | 26 |
| 40 | 135 | 7 | 47 | 1.730626 | 1.730631 | 22 |
| 41 | 124 | 8 | 14 | 2.395757 | 2.397259 | 28 |
| 42 | 117 | 8 | 17 | 1.920914 | 1.921410 | 25 |
| 43 | 120 | 8 | 26 | 1.976152 | 1.976588 | 27 |
| 44 | 116 | 8 | 30 | 1.898647 | 1.899248 | 24 |
| 45 | 118 | 8 | 37 | 1.960120 | 1.961434 | 27 |
| 46 | 115 | 8 | 48 | 1.730819 | 1.730821 | 21 |
| 47 | 166 | 9 | 14 | 2.400440 | 2.401809 | 27 |
| 48 | 173 | 9 | 19 | 1.932970 | 1.933329 | 23 |
| 49 | 175 | 9 | 23 | 1.906361 | 1.906717 | 23 |
| 50 | 55 | 9 | 30 | 1.990397 | 1.991020 | 23 |
| 51 | 162 | 9 | 36 | 1.924694 | 1.926061 | 25 |
| 52 | 57 | 9 | 49 | 1.730383 | 1.730386 | 20 |
| 53 | 95 | 10 | 16 | 2.441866 | 2.442957 | 27 |
| 54 | 164 | 10 | 17 | 1.943026 | 1.943452 | 25 |
| 55 | 167 | 10 | 24 | 1.901122 | 1.901614 | 25 |
| 56 | 174 | 10 | 32 | 1.958583 | 1.959201 | 23 |
| 57 | 176 | 10 | 35 | 1.925126 | 1.925698 | 23 |
| 58 | 59 | 10 | 50 | 1.730565 | 1.730568 | 21 |
| 59 | 157 | 11 | 13 | 2.536308 | 2.537330 | 29 |
| 60 | 148 | 11 | 20 | 1.965732 | 1.966332 | 24 |
| 61 | 185 | 11 | 22 | 2.034658 | 2.035292 | 24 |
| 62 | 109 | 11 | 29 | 1.849705 | 1.850270 | 24 |
| 63 | 171 | 11 | 33 | 1.917386 | 1.918093 | 23 |
| 64 | 146 | 11 | 51 | 1.721323 | 1.721336 | 20 |
| 65 | 182 | 12 | 15 | 2.570818 | 2.571704 | 29 |
| 66 | 110 | 12 | 18 | 1.955408 | 1.956066 | 26 |
| 67 | 172 | 12 | 21 | 1.906505 | 1.907928 | 23 |
| 68 | 147 | 12 | 31 | 1.972168 | 1.973000 | 23 |
| 69 | 99 | 12 | 34 | 1.931940 | 1.932710 | 24 |
| 70 | 145 | 12 | 42 | 1.720636 | 1.720645 | 21 |
| 71 | 90 | 14 | 21 | 3.295196 | 3.337232 | 35 |
| 72 | 122 | 14 | 28 | 3.138143 | 3.139604 | 33 |
| 73 | 138 | 21 | 36 | 3.216119 | 3.219287 | 35 |
| 74 | 186 | 21 | 54 | 1.012818 | 1.012920 | 18 |
| 75 | 153 | 28 | 53 | 1.745852 | 1.746904 | 22 |
| 76 | 169 | 28 | 54 | 1.641401 | 1.644798 | 22 |
| 77 | 181 | 36 | 52 | 0.996458 | 0.996578 | 21 |
| 78 | 151 | 37 | 52 | 1.862854 | 1.871309 | 27 |
| 79 | 126 | 37 | 53 | 1.003240 | 1.003386 | 22 |
Timing
| Factor | |
|---|---|
| Cpu | 58562.56 |
| System | 448.67 |
| Elapsed | 60033.25 |
Report data
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