GENERAL INFO
| Title: | /PMoW P01Mo03W09O40-1H-iso-29060736 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115092 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HMo3O40PW9 |
| 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 | 0.34 |
| System | 0.03 |
| Elapsed | 0.40 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.59 |
| System | 0.03 |
| Elapsed | 0.66 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.78 |
| System | 0.02 |
| Elapsed | 0.84 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.44 |
| System | 0.04 |
| Elapsed | 0.51 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.33 |
| System | 0.04 |
| Elapsed | 1.41 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -409.2383 | eV |
| Kinetic Energy | 405.3532 | eV |
| Coulomb (Steric+OrbInt) Energy | -73.3438 | eV |
| XC Energy | -376.1080 | eV |
| Solvation | -5.0647 | eV |
| Total Bonding Energy | -458.4016 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000073240 |
| Orthogonalized Fragments: | 0.00048185003784 |
| SCF: | 0.00031644784288 |
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 |
|---|---|---|---|
| -7.57508731 | 4.70839130 | -2.96724003 | 9.39975584 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 11.76018785 | -34.90155190 | 10.07347183 | 11.40543271 | -5.88259028 | -23.16562056 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 4.091969 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 49.454 | 41.665 | 230.516 | 321.635 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 132.109 | 133.886 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 223.209 | 229.171 | |
| G (kJ.mol-1 // kcal.mol-1) | -44067.6 // -10532.4 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| W | 0.096076 | -2.546427 | 2.543644 |
| W | 0.124267 | 2.532628 | -2.569913 |
| W | -0.083406 | 2.543867 | 2.563325 |
| W | 2.541948 | 2.550567 | -0.097747 |
| W | -2.497419 | 2.497655 | 0.093813 |
| W | -2.516238 | -0.140055 | -2.572483 |
| W | -2.554269 | 0.085022 | 2.561132 |
| W | 2.549598 | -0.095924 | 2.544299 |
| W | 2.557952 | 0.087059 | -2.548008 |
| Mo | -0.070977 | -2.579679 | -2.548617 |
| Mo | 2.572103 | -2.566857 | 0.097115 |
| Mo | -2.560682 | -2.555344 | -0.091705 |
| O | 0.861740 | -0.865273 | 0.912841 |
| O | -0.904585 | -0.884110 | -0.918598 |
| O | 0.899439 | 0.905175 | -0.908723 |
| O | -0.929366 | 0.934991 | 0.853637 |
| O | -3.029756 | -1.161818 | 1.180376 |
| O | 3.022102 | -1.182124 | -1.183713 |
| O | -2.983680 | 1.167883 | -1.131431 |
| O | 3.008148 | 1.173820 | 1.170365 |
| O | 1.175611 | -1.170738 | -3.022870 |
| O | 1.171563 | 1.183339 | 3.035007 |
| O | -1.165018 | 1.171177 | -3.002633 |
| O | -1.184685 | -1.171355 | 3.027775 |
| O | -1.158789 | 2.998415 | -1.138627 |
| O | -1.174440 | -3.016208 | 1.174179 |
| O | 1.158333 | 3.019449 | 1.168742 |
| O | 1.186172 | -3.041323 | -1.180438 |
| O | 3.380192 | -1.491083 | 1.496527 |
| O | -3.386980 | -1.484340 | -1.501390 |
| O | 3.375105 | 1.494226 | -1.496705 |
| O | -3.365723 | 1.505630 | 1.482548 |
| O | 1.491022 | -1.488682 | 3.375787 |
| O | 1.502360 | 1.498516 | -3.401621 |
| O | -1.495604 | 1.496303 | 3.371024 |
| O | -1.502605 | -1.506642 | -3.410525 |
| O | -1.503765 | -3.374893 | -1.506949 |
| O | -1.507592 | 3.361583 | 1.475978 |
| O | 1.492125 | -3.376348 | 1.493404 |
| O | 1.490692 | 3.383922 | -1.500358 |
| O | -0.186533 | -3.748158 | 3.740874 |
| O | 0.211087 | -3.770002 | -3.742024 |
| O | -0.200754 | 3.744124 | -3.744751 |
| O | 0.179934 | 3.760668 | 3.747086 |
| O | 3.764929 | -3.756640 | -0.182928 |
| O | 3.740057 | 3.749160 | 0.191081 |
| O | -3.783638 | 3.796896 | -0.200044 |
| O | -3.753470 | -3.745500 | 0.193751 |
| O | -3.733227 | 0.197163 | -3.740037 |
| O | -3.764460 | -0.179084 | 3.752088 |
| O | 3.751246 | 0.188077 | 3.740579 |
| O | 3.758284 | -0.196875 | -3.745819 |
| P | -0.012739 | 0.008372 | -0.021270 |
| H | -4.201584 | 3.973797 | -1.070754 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 54 |
| 3,+3 | 14 |
| 3,-1 | 77 |
| 3,+1 | 38 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 0.096076 | -2.546427 | 2.543644 | 0.4361414E+07 |
| 2 | 0.124267 | 2.532628 | -2.569913 | 0.4361414E+07 |
| 3 | -0.083406 | 2.543867 | 2.563325 | 0.4361414E+07 |
| 4 | 2.541948 | 2.550567 | -0.097747 | 0.4361414E+07 |
| 5 | -2.497419 | 2.497655 | 0.093813 | 0.4361413E+07 |
| 6 | -2.516238 | -0.140055 | -2.572483 | 0.4361414E+07 |
| 7 | -2.554269 | 0.085022 | 2.561132 | 0.4361414E+07 |
| 8 | 2.549598 | -0.095924 | 2.544299 | 0.4361414E+07 |
| 9 | 2.557952 | 0.087059 | -2.548008 | 0.4361414E+07 |
| 10 | -0.070977 | -2.579679 | -2.548617 | 0.1240648E+06 |
| 11 | 2.572103 | -2.566857 | 0.097115 | 0.1240648E+06 |
| 12 | -2.560682 | -2.555344 | -0.091705 | 0.1240648E+06 |
| 13 | 0.861740 | -0.865273 | 0.912841 | 0.3187857E+03 |
| 14 | -0.904585 | -0.884110 | -0.918598 | 0.3187867E+03 |
| 15 | 0.899439 | 0.905175 | -0.908723 | 0.3187754E+03 |
| 16 | -0.929366 | 0.934991 | 0.853637 | 0.3187704E+03 |
| 17 | -3.029756 | -1.161818 | 1.180376 | 0.3189500E+03 |
| 18 | 3.022102 | -1.182124 | -1.183713 | 0.3189523E+03 |
| 19 | -2.983680 | 1.167883 | -1.131431 | 0.3189437E+03 |
| 20 | 3.008148 | 1.173820 | 1.170365 | 0.3188756E+03 |
| 21 | 1.175611 | -1.170738 | -3.022870 | 0.3189556E+03 |
| 22 | 1.171563 | 1.183339 | 3.035007 | 0.3188781E+03 |
| 23 | -1.165018 | 1.171177 | -3.002633 | 0.3188724E+03 |
| 24 | -1.184685 | -1.171355 | 3.027775 | 0.3188818E+03 |
| 25 | -1.158789 | 2.998415 | -1.138627 | 0.3189237E+03 |
| 26 | -1.174440 | -3.016208 | 1.174179 | 0.3189513E+03 |
| 27 | 1.158333 | 3.019449 | 1.168742 | 0.3188762E+03 |
| 28 | 1.186172 | -3.041323 | -1.180438 | 0.3190274E+03 |
| 29 | 3.380192 | -1.491083 | 1.496527 | 0.3190459E+03 |
| 30 | -3.386980 | -1.484340 | -1.501390 | 0.3190547E+03 |
| 31 | 3.375105 | 1.494226 | -1.496705 | 0.3189768E+03 |
| 32 | -3.365723 | 1.505630 | 1.482548 | 0.3190039E+03 |
| 33 | 1.491022 | -1.488682 | 3.375787 | 0.3189829E+03 |
| 34 | 1.502360 | 1.498516 | -3.401621 | 0.3189815E+03 |
| 35 | -1.495604 | 1.496303 | 3.371024 | 0.3189722E+03 |
| 36 | -1.502605 | -1.506642 | -3.410525 | 0.3190545E+03 |
| 37 | -1.503765 | -3.374893 | -1.506949 | 0.3191196E+03 |
| 38 | -1.507592 | 3.361583 | 1.475978 | 0.3190118E+03 |
| 39 | 1.492125 | -3.376348 | 1.493404 | 0.3190465E+03 |
| 40 | 1.490692 | 3.383922 | -1.500358 | 0.3189802E+03 |
| 41 | -0.186533 | -3.748158 | 3.740874 | 0.3194301E+03 |
| 42 | 0.211087 | -3.770002 | -3.742024 | 0.3195812E+03 |
| 43 | -0.200754 | 3.744124 | -3.744751 | 0.3194366E+03 |
| 44 | 0.179934 | 3.760668 | 3.747086 | 0.3194384E+03 |
| 45 | 3.764929 | -3.756640 | -0.182928 | 0.3195839E+03 |
| 46 | 3.740057 | 3.749160 | 0.191081 | 0.3194287E+03 |
| 47 | -3.783638 | 3.796896 | -0.200044 | 0.3186861E+03 |
| 48 | -3.753470 | -3.745500 | 0.193751 | 0.3195798E+03 |
| 49 | -3.733227 | 0.197163 | -3.740037 | 0.3194368E+03 |
| 50 | -3.764460 | -0.179084 | 3.752088 | 0.3194365E+03 |
| 51 | 3.751246 | 0.188077 | 3.740579 | 0.3194315E+03 |
| 52 | 3.758284 | -0.196875 | -3.745819 | 0.3194302E+03 |
| 53 | -0.012739 | 0.008372 | -0.021270 | 0.2439504E+04 |
| 54 | -4.201584 | 3.973797 | -1.070754 | 0.4420669E+00 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 55 | 2.356044 | -0.024092 | 0.005662 | 0.4230772E-02 | 0.1744892E-01 | 0.1494318E-03 | 0.4370630E+00 | -0.2860554E+00 | 0.3225915E-02 | -0.2089600E-02 | 0.1136315E-02 |
| 59 | -1.090452 | 1.104217 | -1.138815 | 0.5298606E-02 | 0.2244786E-01 | 0.1805460E-03 | 0.4943572E+00 | -0.1822519E+00 | 0.4203696E-02 | -0.2795427E-02 | 0.1408269E-02 |
| 63 | -1.827136 | -1.848849 | -1.844092 | 0.1200932E-01 | 0.5469271E-01 | 0.1186862E-02 | 0.7935017E+00 | -0.6494016E+00 | 0.1092373E-01 | -0.8174289E-02 | 0.2749444E-02 |
| 67 | -1.125985 | -1.094527 | 1.099387 | 0.4855167E-02 | 0.1976530E-01 | 0.1426897E-03 | 0.4853445E+00 | -0.1060569E+00 | 0.3693924E-02 | -0.2446523E-02 | 0.1247401E-02 |
| 72 | 0.010077 | -0.006858 | -2.373818 | 0.4467596E-02 | 0.1844181E-01 | 0.1714370E-03 | 0.4528274E+00 | -0.2970925E+00 | 0.3421592E-02 | -0.2232731E-02 | 0.1188861E-02 |
| 79 | -0.053349 | 0.053938 | 2.355294 | 0.4235355E-02 | 0.1741609E-01 | 0.1439546E-03 | 0.4386776E+00 | -0.2326735E+00 | 0.3221017E-02 | -0.2088012E-02 | 0.1133006E-02 |
| 91 | -0.000074 | -2.358550 | -0.019566 | 0.4107690E-02 | 0.1681823E-01 | 0.1384226E-03 | 0.4316804E+00 | -0.3204552E+00 | 0.3105542E-02 | -0.2006527E-02 | 0.1099015E-02 |
| 95 | 1.108991 | -1.131498 | -1.093855 | 0.4777157E-02 | 0.1934962E-01 | 0.1372796E-03 | 0.4825658E+00 | -0.3224372E-01 | 0.3613998E-02 | -0.2390590E-02 | 0.1223407E-02 |
| 100 | 1.817896 | -1.815308 | 1.797807 | 0.1206042E-01 | 0.5485970E-01 | 0.1145919E-02 | 0.7967041E+00 | -0.6082631E+00 | 0.1096441E-01 | -0.8213887E-02 | 0.2750519E-02 |
| 107 | -2.364717 | -0.051342 | -0.022804 | 0.4522868E-02 | 0.1905623E-01 | 0.1797852E-03 | 0.4473004E+00 | -0.3918691E+00 | 0.3531200E-02 | -0.2298341E-02 | 0.1232859E-02 |
| 109 | 1.086048 | 1.112017 | 1.112274 | 0.4924344E-02 | 0.2018280E-01 | 0.1478498E-03 | 0.4866450E+00 | -0.8770564E-01 | 0.3773045E-02 | -0.2500389E-02 | 0.1272656E-02 |
| 111 | 0.037987 | 2.351674 | -0.023097 | 0.4631369E-02 | 0.1954676E-01 | 0.1843312E-03 | 0.4536497E+00 | -0.3210856E+00 | 0.3627268E-02 | -0.2367846E-02 | 0.1259423E-02 |
| 142 | 1.845354 | 1.840378 | -1.853889 | 0.1246683E-01 | 0.5717860E-01 | 0.1324457E-02 | 0.8078042E+00 | -0.7292980E+00 | 0.1145431E-01 | -0.8613976E-02 | 0.2840337E-02 |
| 174 | -1.834947 | 1.833611 | 1.855979 | 0.1274782E-01 | 0.6006692E-01 | 0.1468950E-02 | 0.7980640E+00 | -0.7164060E+00 | 0.1200854E-01 | -0.9000347E-02 | 0.3008191E-02 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 56 | -1.824117 | -2.780234 | 0.576321 | 0.1335499E+00 | 0.5642675E+00 | 0.9845576E+00 | 0.4261221E+01 | 0.1077673E-01 | 0.1942308E+00 | -0.2473947E+00 | -0.5316390E-01 |
| 57 | -2.974936 | -1.977217 | -0.834979 | 0.1305056E+00 | 0.5173732E+00 | 0.8819491E+00 | 0.4472232E+01 | 0.3720510E-01 | 0.1826378E+00 | -0.2359322E+00 | -0.5329445E-01 |
| 60 | -2.789754 | -1.815239 | 0.579123 | 0.1299262E+00 | 0.5481423E+00 | 0.9250698E+00 | 0.4190002E+01 | 0.8867206E-02 | 0.1870536E+00 | -0.2370717E+00 | -0.5001804E-01 |
| 64 | -1.701173 | -1.686832 | -0.498212 | 0.3531718E-01 | 0.1467864E+00 | 0.4749513E-01 | 0.1784723E+01 | 0.7961785E-02 | 0.3537994E-01 | -0.3406328E-01 | 0.1316654E-02 |
| 68 | -1.963982 | -0.868982 | -3.002376 | 0.1602342E+00 | 0.6331485E+00 | 0.1395626E+01 | 0.5144776E+01 | 0.4480581E-01 | 0.2412500E+00 | -0.3242130E+00 | -0.8296292E-01 |
| 70 | -1.819855 | -0.583937 | 2.793801 | 0.1481308E+00 | 0.6252803E+00 | 0.1250968E+01 | 0.4570328E+01 | 0.9871281E-02 | 0.2232857E+00 | -0.2902513E+00 | -0.6696564E-01 |
| 81 | -0.375008 | -0.351809 | -0.385627 | 0.2062565E+00 | 0.7643769E+00 | 0.2518637E+01 | 0.6491100E+01 | 0.4280219E-02 | 0.3341314E+00 | -0.4771686E+00 | -0.1430372E+00 |
| 83 | -0.384279 | 0.384502 | 0.329148 | 0.1968829E+00 | 0.6700853E+00 | 0.2107436E+01 | 0.6852197E+01 | 0.1266928E-01 | 0.3029957E+00 | -0.4384701E+00 | -0.1354744E+00 |
| 84 | 1.692710 | 0.488963 | -1.693599 | 0.3934071E-01 | 0.1559312E+00 | 0.5612950E-01 | 0.2011023E+01 | 0.1529944E-01 | 0.3905441E-01 | -0.3912603E-01 | -0.7162016E-04 |
| 88 | -0.481297 | -1.698927 | -1.702423 | 0.3520699E-01 | 0.1459510E+00 | 0.4711400E-01 | 0.1785614E+01 | 0.1305031E-01 | 0.3518400E-01 | -0.3388026E-01 | 0.1303742E-02 |
| 89 | 0.593685 | -2.804717 | -1.820850 | 0.1401193E+00 | 0.5885737E+00 | 0.1086521E+01 | 0.4425634E+01 | 0.1713265E-01 | 0.2066295E+00 | -0.2661155E+00 | -0.5948602E-01 |
| 90 | 0.838384 | -2.969434 | 1.972956 | 0.1453521E+00 | 0.5802502E+00 | 0.1139207E+01 | 0.4771995E+01 | 0.3000858E-01 | 0.2120813E+00 | -0.2791001E+00 | -0.6701877E-01 |
| 93 | 0.837249 | -1.971304 | 2.967762 | 0.1437336E+00 | 0.5750449E+00 | 0.1112407E+01 | 0.4726164E+01 | 0.2802446E-01 | 0.2090807E+00 | -0.2744001E+00 | -0.6531946E-01 |
| 94 | 0.585927 | -1.830805 | -2.781043 | 0.1313707E+00 | 0.5537656E+00 | 0.9461708E+00 | 0.4224594E+01 | 0.8720283E-02 | 0.1897707E+00 | -0.2411000E+00 | -0.5132930E-01 |
| 97 | 1.835527 | -2.798539 | -0.576432 | 0.1302599E+00 | 0.5466040E+00 | 0.9271817E+00 | 0.4219795E+01 | 0.9210704E-02 | 0.1872072E+00 | -0.2377634E+00 | -0.5055621E-01 |
| 99 | 1.686350 | -1.685680 | 0.501371 | 0.3143373E-01 | 0.1288862E+00 | 0.3531187E-01 | 0.1673914E+01 | 0.9643409E-02 | 0.3047040E-01 | -0.2871923E-01 | 0.1751166E-02 |
| 102 | 3.211091 | -3.204255 | -0.052553 | 0.2460207E+00 | 0.8567745E+00 | 0.3156297E+01 | 0.7769014E+01 | 0.4512382E-03 | 0.4201413E+00 | -0.6260890E+00 | -0.2059477E+00 |
| 104 | -3.199498 | -3.192715 | 0.060607 | 0.2452018E+00 | 0.8614573E+00 | 0.3153910E+01 | 0.7683968E+01 | 0.2725433E-03 | 0.4193850E+00 | -0.6234056E+00 | -0.2040206E+00 |
| 108 | -1.674176 | -0.499577 | -1.707175 | 0.4343192E-01 | 0.1747384E+00 | 0.7268773E-01 | 0.2116281E+01 | 0.1135722E-01 | 0.4453120E-01 | -0.4537782E-01 | -0.8466140E-03 |
| 110 | -0.562110 | 1.803403 | -2.783803 | 0.1450696E+00 | 0.6146145E+00 | 0.1200111E+01 | 0.4490600E+01 | 0.9661150E-02 | 0.2174352E+00 | -0.2812168E+00 | -0.6378162E-01 |
| 112 | -0.500495 | 1.705416 | 1.674039 | 0.3746535E-01 | 0.1467737E+00 | 0.4914527E-01 | 0.1969464E+01 | 0.1521723E-01 | 0.3650667E-01 | -0.3631993E-01 | 0.1867464E-03 |
| 113 | -0.834885 | 1.974771 | 2.973823 | 0.1449409E+00 | 0.5795488E+00 | 0.1130030E+01 | 0.4755266E+01 | 0.2874693E-01 | 0.2114210E+00 | -0.2779548E+00 | -0.6653380E-01 |
| 115 | -0.556003 | 2.763302 | -1.807484 | 0.1272085E+00 | 0.5311304E+00 | 0.8930821E+00 | 0.4174512E+01 | 0.1248802E-01 | 0.1809055E+00 | -0.2290284E+00 | -0.4812288E-01 |
| 117 | -0.838345 | 2.962839 | 1.977630 | 0.1326606E+00 | 0.5315879E+00 | 0.9366415E+00 | 0.4473096E+01 | 0.3680838E-01 | 0.1876748E+00 | -0.2424526E+00 | -0.5477782E-01 |
| 118 | -0.051455 | 3.189227 | -3.206605 | 0.2566897E+00 | 0.9241548E+00 | 0.3535940E+01 | 0.7730645E+01 | 0.2406462E-02 | 0.4517055E+00 | -0.6723723E+00 | -0.2206668E+00 |
| 119 | 0.059040 | 3.203613 | 3.205146 | 0.2572439E+00 | 0.9194410E+00 | 0.3535486E+01 | 0.7798260E+01 | 0.1836152E-02 | 0.4519918E+00 | -0.6741234E+00 | -0.2221316E+00 |
| 120 | 0.355938 | 0.372054 | -0.380339 | 0.2023421E+00 | 0.7264659E+00 | 0.2348594E+01 | 0.6615178E+01 | 0.2053947E-02 | 0.3213152E+00 | -0.4610139E+00 | -0.1396987E+00 |
| 122 | 3.208597 | -0.066506 | -3.197322 | 0.2562704E+00 | 0.9185342E+00 | 0.3511857E+01 | 0.7756789E+01 | 0.1592550E-02 | 0.4499589E+00 | -0.6702842E+00 | -0.2203253E+00 |
| 124 | 2.777360 | 0.580044 | 1.808393 | 0.1443272E+00 | 0.6111963E+00 | 0.1185775E+01 | 0.4477266E+01 | 0.8215080E-02 | 0.2158864E+00 | -0.2789737E+00 | -0.6308732E-01 |
| 125 | 3.200915 | 0.057655 | 3.192720 | 0.2563442E+00 | 0.9196432E+00 | 0.3516499E+01 | 0.7751154E+01 | 0.1159576E-02 | 0.4502862E+00 | -0.6706616E+00 | -0.2203754E+00 |
| 127 | 2.973500 | 0.835563 | -1.976725 | 0.1442097E+00 | 0.5756188E+00 | 0.1116149E+01 | 0.4747546E+01 | 0.3028335E-01 | 0.2098022E+00 | -0.2756996E+00 | -0.6589746E-01 |
| 128 | 1.801239 | 2.783735 | 0.576053 | 0.1418098E+00 | 0.5983683E+00 | 0.1136544E+01 | 0.4441078E+01 | 0.9040355E-02 | 0.2104531E+00 | -0.2713141E+00 | -0.6086100E-01 |
| 129 | 1.684576 | 1.692465 | -0.495206 | 0.4011258E-01 | 0.1597369E+00 | 0.5910890E-01 | 0.2027724E+01 | 0.1102433E-01 | 0.4011876E-01 | -0.4030328E-01 | -0.1845209E-03 |
| 130 | -3.175606 | 0.042258 | -3.204969 | 0.2557347E+00 | 0.9266701E+00 | 0.3526742E+01 | 0.7661914E+01 | 0.2449125E-02 | 0.4502812E+00 | -0.6688948E+00 | -0.2186136E+00 |
| 131 | -2.939596 | 1.954806 | 0.834837 | 0.1535031E+00 | 0.6060394E+00 | 0.1258479E+01 | 0.5003886E+01 | 0.2623389E-01 | 0.2273629E+00 | -0.3032160E+00 | -0.7585307E-01 |
| 132 | -1.955240 | 2.937526 | 0.831731 | 0.1564766E+00 | 0.6200630E+00 | 0.1315336E+01 | 0.5049629E+01 | 0.2451083E-01 | 0.2338059E+00 | -0.3125960E+00 | -0.7879010E-01 |
| 133 | -2.738211 | 1.779835 | -0.561526 | 0.1663420E+00 | 0.7035831E+00 | 0.1599753E+01 | 0.4927585E+01 | 0.1567566E-01 | 0.2617207E+00 | -0.3475457E+00 | -0.8582496E-01 |
| 135 | -1.708176 | 0.504987 | 1.673245 | 0.3661693E-01 | 0.1431445E+00 | 0.4631912E-01 | 0.1943756E+01 | 0.1382904E-01 | 0.3545065E-01 | -0.3511520E-01 | 0.3354580E-03 |
| 136 | 0.469213 | -1.669682 | 1.691874 | 0.3975847E-01 | 0.1582143E+00 | 0.5811719E-01 | 0.2017205E+01 | 0.1287327E-01 | 0.3966700E-01 | -0.3978042E-01 | -0.1134190E-03 |
| 138 | 1.816710 | -0.581961 | -2.784337 | 0.1439800E+00 | 0.6043214E+00 | 0.1167405E+01 | 0.4510058E+01 | 0.1119811E-01 | 0.2142838E+00 | -0.2774872E+00 | -0.6320341E-01 |
| 139 | 1.984783 | 0.836187 | -2.982413 | 0.1365415E+00 | 0.5465100E+00 | 0.9941970E+00 | 0.4565159E+01 | 0.2312941E-01 | 0.1950394E+00 | -0.2534513E+00 | -0.5841188E-01 |
| 141 | 1.812267 | 0.584129 | 2.789198 | 0.1381566E+00 | 0.5848984E+00 | 0.1079542E+01 | 0.4349960E+01 | 0.7621942E-02 | 0.2034949E+00 | -0.2607653E+00 | -0.5727032E-01 |
| 145 | -4.108402 | 3.932646 | -0.881859 | 0.3267595E+00 | -0.1823049E+01 | 0.6391766E+01 | -0.5859518E+01 | 0.1861488E-02 | 0.1412497E+00 | -0.7382618E+00 | -0.5970120E+00 |
| 146 | -3.184652 | 3.181089 | -0.095657 | 0.1780726E+00 | 0.6921595E+00 | 0.1750889E+01 | 0.5611368E+01 | 0.1136429E+00 | 0.2771916E+00 | -0.3813434E+00 | -0.1041518E+00 |
| 148 | -1.989770 | -2.966967 | -0.837612 | 0.1329476E+00 | 0.5244266E+00 | 0.9147474E+00 | 0.4550538E+01 | 0.3961688E-01 | 0.1868387E+00 | -0.2425708E+00 | -0.5573209E-01 |
| 149 | -0.827455 | -2.977879 | -1.986387 | 0.1347752E+00 | 0.5316320E+00 | 0.9413219E+00 | 0.4592179E+01 | 0.4351940E-01 | 0.1903282E+00 | -0.2477485E+00 | -0.5742023E-01 |
| 150 | 0.501879 | 1.683495 | -1.702506 | 0.4119986E-01 | 0.1644068E+00 | 0.6318301E-01 | 0.2059933E+01 | 0.1283661E-01 | 0.4151225E-01 | -0.4192281E-01 | -0.4105548E-03 |
| 152 | 0.850166 | 2.967227 | -1.987626 | 0.1459290E+00 | 0.5825865E+00 | 0.1146373E+01 | 0.4784341E+01 | 0.3076895E-01 | 0.2132349E+00 | -0.2808232E+00 | -0.6758831E-01 |
| 153 | 2.977333 | -1.985800 | 0.835246 | 0.1342446E+00 | 0.5352806E+00 | 0.9421848E+00 | 0.4530990E+01 | 0.3881582E-01 | 0.1902697E+00 | -0.2467193E+00 | -0.5644958E-01 |
| 154 | 2.791335 | -1.831437 | -0.578397 | 0.1313603E+00 | 0.5564232E+00 | 0.9517544E+00 | 0.4203859E+01 | 0.9921378E-02 | 0.1902007E+00 | -0.2412956E+00 | -0.5109492E-01 |
| 155 | -2.962176 | -0.853923 | -1.988992 | 0.1484412E+00 | 0.5906651E+00 | 0.1188257E+01 | 0.4855077E+01 | 0.3503019E-01 | 0.2179327E+00 | -0.2881991E+00 | -0.7026644E-01 |
| 156 | -1.793091 | 0.558115 | -2.784530 | 0.1424262E+00 | 0.6041986E+00 | 0.1154744E+01 | 0.4430130E+01 | 0.9781237E-02 | 0.2122280E+00 | -0.2734064E+00 | -0.6117837E-01 |
| 157 | -0.580209 | -2.779744 | 1.809506 | 0.1445712E+00 | 0.6088925E+00 | 0.1183960E+01 | 0.4506876E+01 | 0.9803057E-02 | 0.2158239E+00 | -0.2794246E+00 | -0.6360075E-01 |
| 158 | 0.858556 | 1.969826 | -2.994916 | 0.1533007E+00 | 0.6086875E+00 | 0.1271811E+01 | 0.4971174E+01 | 0.3679592E-01 | 0.2275267E+00 | -0.3028816E+00 | -0.7535486E-01 |
| 160 | 1.669501 | -0.471153 | 1.692468 | 0.3923737E-01 | 0.1556642E+00 | 0.5606621E-01 | 0.2005660E+01 | 0.1463170E-01 | 0.3895277E-01 | -0.3898948E-01 | -0.3671279E-04 |
| 161 | 1.970784 | 2.974767 | -0.843351 | 0.1429220E+00 | 0.5703486E+00 | 0.1096143E+01 | 0.4720320E+01 | 0.2780638E-01 | 0.2072343E+00 | -0.2718814E+00 | -0.6464712E-01 |
| 162 | 2.973056 | -0.837882 | 1.974894 | 0.1459416E+00 | 0.5828754E+00 | 0.1150176E+01 | 0.4782655E+01 | 0.2973700E-01 | 0.2132997E+00 | -0.2808806E+00 | -0.6758088E-01 |
| 163 | -1.979290 | 0.835330 | 2.972816 | 0.1426505E+00 | 0.5706459E+00 | 0.1091840E+01 | 0.4702930E+01 | 0.2572493E-01 | 0.2069288E+00 | -0.2711961E+00 | -0.6426732E-01 |
| 164 | -0.823950 | -2.000807 | -2.981082 | 0.1203712E+00 | 0.4784878E+00 | 0.7402417E+00 | 0.4226169E+01 | 0.2812118E-01 | 0.1640051E+00 | -0.2083882E+00 | -0.4438312E-01 |
| 165 | -0.584784 | -1.810466 | 2.785235 | 0.1391072E+00 | 0.5893847E+00 | 0.1096232E+01 | 0.4366468E+01 | 0.7427380E-02 | 0.2054612E+00 | -0.2635761E+00 | -0.5811499E-01 |
| 166 | 0.585656 | 1.814143 | 2.798359 | 0.1504922E+00 | 0.6347408E+00 | 0.1293346E+01 | 0.4622461E+01 | 0.1001837E-01 | 0.2280428E+00 | -0.2974004E+00 | -0.6935762E-01 |
| 167 | -2.969402 | 0.838923 | 1.979187 | 0.1360167E+00 | 0.5453157E+00 | 0.9890637E+00 | 0.4545890E+01 | 0.3789484E-01 | 0.1941753E+00 | -0.2520218E+00 | -0.5784641E-01 |
| 168 | 1.988605 | -2.972758 | 0.833371 | 0.1340748E+00 | 0.5340703E+00 | 0.9386785E+00 | 0.4531687E+01 | 0.3882054E-01 | 0.1898550E+00 | -0.2461925E+00 | -0.5633746E-01 |
| 169 | 2.788969 | -0.588470 | -1.816363 | 0.1467019E+00 | 0.6179994E+00 | 0.1223396E+01 | 0.4550070E+01 | 0.1113693E-01 | 0.2201641E+00 | -0.2858283E+00 | -0.6566425E-01 |
| 170 | 1.973909 | -0.835936 | 2.967985 | 0.1442613E+00 | 0.5769535E+00 | 0.1121092E+01 | 0.4739386E+01 | 0.2840311E-01 | 0.2100925E+00 | -0.2759465E+00 | -0.6585409E-01 |
| 171 | 3.191367 | 3.200256 | 0.058389 | 0.2563975E+00 | 0.9198701E+00 | 0.3517092E+01 | 0.7751926E+01 | 0.9214676E-03 | 0.4504269E+00 | -0.6708862E+00 | -0.2204593E+00 |
| 172 | 0.577278 | 2.780987 | 1.816157 | 0.1442973E+00 | 0.6090845E+00 | 0.1179130E+01 | 0.4491239E+01 | 0.8679472E-02 | 0.2154951E+00 | -0.2787190E+00 | -0.6322395E-01 |
| 173 | -2.748000 | 0.551820 | -1.806202 | 0.1198777E+00 | 0.5005832E+00 | 0.7853812E+00 | 0.4012059E+01 | 0.1411777E-01 | 0.1671126E+00 | -0.2090794E+00 | -0.4196679E-01 |
| 175 | 0.340859 | -0.344724 | 0.358954 | 0.2057851E+00 | 0.7570078E+00 | 0.2486179E+01 | 0.6529343E+01 | 0.6580300E-02 | 0.3321164E+00 | -0.4749809E+00 | -0.1428645E+00 |
| 176 | 0.079502 | -3.217097 | -3.187861 | 0.2452014E+00 | 0.8616169E+00 | 0.3154685E+01 | 0.7682520E+01 | 0.1469655E-02 | 0.4194107E+00 | -0.6234172E+00 | -0.2040065E+00 |
| 177 | -0.056746 | -3.197745 | 3.192519 | 0.2560021E+00 | 0.9193471E+00 | 0.3509323E+01 | 0.7736410E+01 | 0.1211316E-02 | 0.4495764E+00 | -0.6693161E+00 | -0.2197396E+00 |
| 178 | -1.776049 | 2.746311 | -0.564732 | 0.1602677E+00 | 0.6750337E+00 | 0.1469781E+01 | 0.4827229E+01 | 0.1604799E-01 | 0.2482782E+00 | -0.3277980E+00 | -0.7951977E-01 |
| 179 | 2.774107 | 1.813076 | 0.576795 | 0.1433548E+00 | 0.6063987E+00 | 0.1168245E+01 | 0.4462127E+01 | 0.9141069E-02 | 0.2138093E+00 | -0.2760189E+00 | -0.6220960E-01 |
| 180 | 2.966236 | 1.976362 | -0.841025 | 0.1429444E+00 | 0.5694077E+00 | 0.1094418E+01 | 0.4729353E+01 | 0.2719727E-01 | 0.2071067E+00 | -0.2718615E+00 | -0.6475479E-01 |
| 181 | -3.210444 | -0.057897 | 3.206872 | 0.2569748E+00 | 0.9170977E+00 | 0.3523565E+01 | 0.7804563E+01 | 0.1925522E-02 | 0.4510807E+00 | -0.6728870E+00 | -0.2218063E+00 |
| 182 | -1.682108 | 1.686321 | 0.464075 | 0.5262337E-01 | 0.2122968E+00 | 0.1122744E+00 | 0.2398653E+01 | 0.9526764E-02 | 0.5660056E-01 | -0.6012693E-01 | -0.3526367E-02 |
| 183 | -2.790865 | -0.578873 | 1.820526 | 0.1470452E+00 | 0.6172317E+00 | 0.1221702E+01 | 0.4573511E+01 | 0.1142495E-01 | 0.2204934E+00 | -0.2866790E+00 | -0.6618552E-01 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 58 | -1.703747 | -0.535180 | 0.523895 | 0.8406151E-02 | 0.3459857E-01 | 0.9660153E-03 | 0.6921768E+00 | -0.1458251E+01 | 0.6764275E-02 | -0.4878908E-02 | 0.1885367E-02 |
| 61 | -2.108121 | -1.340316 | -1.026533 | 0.2464985E-01 | 0.9801763E-01 | 0.1238507E-01 | 0.1467798E+01 | -0.3143305E+01 | 0.2233086E-01 | -0.2015731E-01 | 0.2173550E-02 |
| 62 | -1.993438 | -2.004703 | -2.006567 | 0.1229330E-01 | 0.5789114E-01 | 0.2014468E-02 | 0.7794380E+00 | -0.1172783E+01 | 0.1152863E-01 | -0.8584474E-02 | 0.2944155E-02 |
| 65 | -1.676904 | 0.515951 | -0.574233 | 0.9574948E-02 | 0.4138494E-01 | 0.1345866E-02 | 0.7188941E+00 | -0.1428594E+01 | 0.8137130E-02 | -0.5928027E-02 | 0.2209104E-02 |
| 66 | -1.767522 | -1.758719 | 1.755913 | 0.1227689E-01 | 0.6214587E-01 | 0.2572635E-02 | 0.7244604E+00 | -0.1249206E+01 | 0.1223357E-01 | -0.8930675E-02 | 0.3302897E-02 |
| 69 | -1.009691 | -1.359632 | -2.125889 | 0.2398128E-01 | 0.9420801E-01 | 0.1110664E-01 | 0.1458745E+01 | -0.2798893E+01 | 0.2142739E-01 | -0.1930279E-01 | 0.2124608E-02 |
| 71 | -0.098796 | -0.110685 | -2.890523 | 0.4947317E-02 | 0.2029704E-01 | 0.4830535E-03 | 0.4876746E+00 | -0.4024315E+01 | 0.3795271E-02 | -0.2516282E-02 | 0.1278989E-02 |
| 73 | -0.531698 | 0.552604 | -1.687102 | 0.9157418E-02 | 0.3835782E-01 | 0.1177802E-02 | 0.7200803E+00 | -0.1449591E+01 | 0.7543834E-02 | -0.5498212E-02 | 0.2045622E-02 |
| 74 | -0.598291 | -0.492226 | 1.681527 | 0.8318112E-02 | 0.3437863E-01 | 0.9282633E-03 | 0.6844881E+00 | -0.1427715E+01 | 0.6710261E-02 | -0.4825866E-02 | 0.1884396E-02 |
| 75 | -1.218600 | 1.167993 | 2.086463 | 0.2463669E-01 | 0.9851612E-01 | 0.1403444E-01 | 0.1459071E+01 | -0.7651921E+01 | 0.2240860E-01 | -0.2018818E-01 | 0.2220427E-02 |
| 76 | -1.223702 | -2.104933 | -1.157034 | 0.2387711E-01 | 0.9735857E-01 | 0.1417145E-01 | 0.1401335E+01 | -0.3426409E+02 | 0.2191109E-01 | -0.1948254E-01 | 0.2428549E-02 |
| 77 | 0.029962 | -0.030519 | 2.910014 | 0.4790523E-02 | 0.1956662E-01 | 0.4703768E-03 | 0.4794414E+00 | -0.7494913E+01 | 0.3651980E-02 | -0.2412306E-02 | 0.1239675E-02 |
| 78 | 1.759769 | -1.776923 | -1.762189 | 0.1215905E-01 | 0.6161460E-01 | 0.2528712E-02 | 0.7190554E+00 | -0.1248609E+01 | 0.1211511E-01 | -0.8826576E-02 | 0.3288537E-02 |
| 80 | 0.527459 | 1.696177 | 0.523164 | 0.8688549E-02 | 0.3618267E-01 | 0.1036962E-02 | 0.6993447E+00 | -0.1437398E+01 | 0.7084786E-02 | -0.5123903E-02 | 0.1960883E-02 |
| 82 | -1.736848 | 1.744148 | -1.746493 | 0.1270179E-01 | 0.6450593E-01 | 0.2788494E-02 | 0.7386775E+00 | -0.1260355E+01 | 0.1273637E-01 | -0.9346250E-02 | 0.3390116E-02 |
| 85 | 0.496308 | 0.594180 | 1.684551 | 0.8286147E-02 | 0.3416497E-01 | 0.9137728E-03 | 0.6843629E+00 | -0.1424336E+01 | 0.6668380E-02 | -0.4795517E-02 | 0.1872863E-02 |
| 86 | -0.079303 | -2.911371 | -0.090202 | 0.4642784E-02 | 0.1901809E-01 | 0.4348740E-03 | 0.4681775E+00 | -0.4858236E+01 | 0.3540674E-02 | -0.2326827E-02 | 0.1213847E-02 |
| 87 | -0.505659 | 1.682935 | -0.577170 | 0.9396665E-02 | 0.4040706E-01 | 0.1276321E-02 | 0.7135846E+00 | -0.1422773E+01 | 0.7935920E-02 | -0.5770076E-02 | 0.2165844E-02 |
| 92 | 0.556772 | -1.691871 | -0.545079 | 0.7929766E-02 | 0.3224434E-01 | 0.8510474E-03 | 0.6738970E+00 | -0.1474652E+01 | 0.6279447E-02 | -0.4497809E-02 | 0.1781638E-02 |
| 96 | 2.001231 | -1.999220 | 1.989632 | 0.1249174E-01 | 0.5926945E-01 | 0.2131436E-02 | 0.7819050E+00 | -0.1176286E+01 | 0.1180920E-01 | -0.8801044E-02 | 0.3008159E-02 |
| 98 | 1.339472 | -2.078482 | 1.012112 | 0.2301920E-01 | 0.9025365E-01 | 0.1050752E-01 | 0.1422215E+01 | -0.3190185E+01 | 0.2039061E-01 | -0.1821782E-01 | 0.2172799E-02 |
| 101 | 2.080216 | -1.332622 | 1.019800 | 0.2285841E-01 | 0.8950850E-01 | 0.1037834E-01 | 0.1417399E+01 | -0.3257485E+01 | 0.2020430E-01 | -0.1803148E-01 | 0.2172823E-02 |
| 103 | 1.672557 | 0.553162 | 0.537422 | 0.8657269E-02 | 0.3610965E-01 | 0.1030877E-02 | 0.6965593E+00 | -0.1435551E+01 | 0.7066296E-02 | -0.5105180E-02 | 0.1961116E-02 |
| 105 | -2.905544 | -0.158680 | -0.141599 | 0.5039006E-02 | 0.2122516E-01 | 0.4824795E-03 | 0.4808434E+00 | -0.2291158E+01 | 0.3962776E-02 | -0.2619261E-02 | 0.1343514E-02 |
| 106 | 0.538975 | -0.539666 | -1.699488 | 0.8616232E-02 | 0.3579864E-01 | 0.1032016E-02 | 0.6970688E+00 | -0.1455820E+01 | 0.7006194E-02 | -0.5062729E-02 | 0.1943465E-02 |
| 114 | -1.983101 | 1.982296 | 1.995230 | 0.1296733E-01 | 0.6279272E-01 | 0.2315749E-02 | 0.7854557E+00 | -0.1150761E+01 | 0.1252049E-01 | -0.9342802E-02 | 0.3177689E-02 |
| 116 | 0.142223 | 2.906762 | -0.132993 | 0.5234232E-02 | 0.2189582E-01 | 0.5393293E-03 | 0.4966002E+00 | -0.2805568E+01 | 0.4102365E-02 | -0.2730774E-02 | 0.1371590E-02 |
| 121 | 1.683428 | -0.562588 | -0.530957 | 0.8183233E-02 | 0.3365253E-01 | 0.9178815E-03 | 0.6804616E+00 | -0.1462841E+01 | 0.6562891E-02 | -0.4712649E-02 | 0.1850242E-02 |
| 123 | 2.897447 | -0.079730 | 0.065863 | 0.4746525E-02 | 0.1949692E-01 | 0.4564948E-03 | 0.4738130E+00 | -0.4895461E+01 | 0.3634398E-02 | -0.2394567E-02 | 0.1239831E-02 |
| 126 | 1.246579 | 1.123950 | -2.125293 | 0.2534493E-01 | 0.1008575E+00 | 0.1424261E-01 | 0.1494135E+01 | -0.5142499E+01 | 0.2308854E-01 | -0.2096269E-01 | 0.2125844E-02 |
| 134 | -0.571757 | -1.676600 | 0.525603 | 0.8436107E-02 | 0.3486631E-01 | 0.9768776E-03 | 0.6909458E+00 | -0.1453673E+01 | 0.6814832E-02 | -0.4913087E-02 | 0.1901745E-02 |
| 137 | 1.170284 | -1.155938 | 2.113733 | 0.2550688E-01 | 0.1039942E+00 | 0.1551075E-01 | 0.1464535E+01 | -0.7326674E+01 | 0.2367832E-01 | -0.2135810E-01 | 0.2320220E-02 |
| 140 | 2.109672 | 1.172845 | -1.196676 | 0.2583457E-01 | 0.1051773E+00 | 0.1599825E-01 | 0.1479199E+01 | -0.8124883E+01 | 0.2401197E-01 | -0.2172962E-01 | 0.2282353E-02 |
| 143 | 1.749970 | 1.759698 | 1.761776 | 0.1243537E-01 | 0.6297045E-01 | 0.2639517E-02 | 0.7304231E+00 | -0.1245008E+01 | 0.1241154E-01 | -0.9080460E-02 | 0.3331076E-02 |
| 144 | 1.986900 | 1.983933 | -1.995555 | 0.1266699E-01 | 0.5978155E-01 | 0.2096305E-02 | 0.7934171E+00 | -0.1147755E+01 | 0.1193991E-01 | -0.8934437E-02 | 0.3005475E-02 |
| 147 | -2.106207 | 0.995762 | 1.361266 | 0.2657724E-01 | 0.1039764E+00 | 0.1332607E-01 | 0.1568658E+01 | -0.2621338E+01 | 0.2412537E-01 | -0.2225665E-01 | 0.1868726E-02 |
| 151 | 1.209458 | 2.115422 | -1.161172 | 0.2593313E-01 | 0.1048401E+00 | 0.1569482E-01 | 0.1493405E+01 | -0.6550617E+01 | 0.2399704E-01 | -0.2178406E-01 | 0.2212979E-02 |
| 159 | -0.993318 | 2.108815 | 1.362067 | 0.2681888E-01 | 0.1054387E+00 | 0.1362009E-01 | 0.1570414E+01 | -0.2576305E+01 | 0.2447238E-01 | -0.2258509E-01 | 0.1887290E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 136 | 1 | 13 | 2.464151 | 2.465204 | 29 |
| 2 | 165 | 1 | 24 | 1.940504 | 1.940866 | 23 |
| 3 | 157 | 1 | 26 | 1.926224 | 1.926635 | 23 |
| 4 | 93 | 1 | 33 | 1.938340 | 1.939019 | 27 |
| 5 | 90 | 1 | 39 | 1.934095 | 1.934764 | 27 |
| 6 | 177 | 1 | 41 | 1.719705 | 1.719707 | 20 |
| 7 | 88 | 2 | 14 | 2.495359 | 2.496301 | 29 |
| 8 | 94 | 2 | 21 | 1.940106 | 1.940633 | 25 |
| 9 | 89 | 2 | 28 | 1.914537 | 1.915086 | 26 |
| 10 | 164 | 2 | 36 | 1.985914 | 1.986793 | 23 |
| 11 | 149 | 2 | 37 | 1.941731 | 1.942567 | 26 |
| 12 | 176 | 2 | 42 | 1.708991 | 1.708997 | 20 |
| 13 | 150 | 3 | 15 | 2.451336 | 2.452397 | 29 |
| 14 | 110 | 3 | 23 | 1.924332 | 1.924763 | 26 |
| 15 | 115 | 3 | 25 | 1.977819 | 1.978202 | 23 |
| 16 | 158 | 3 | 34 | 1.913181 | 1.913777 | 23 |
| 17 | 152 | 3 | 40 | 1.932813 | 1.933507 | 27 |
| 18 | 118 | 3 | 43 | 1.718606 | 1.718612 | 21 |
| 19 | 112 | 4 | 16 | 2.495429 | 2.496374 | 29 |
| 20 | 166 | 4 | 22 | 1.910096 | 1.910466 | 23 |
| 21 | 172 | 4 | 27 | 1.926903 | 1.927270 | 23 |
| 22 | 113 | 4 | 35 | 1.934960 | 1.935650 | 26 |
| 23 | 117 | 4 | 38 | 1.969592 | 1.969992 | 23 |
| 24 | 119 | 4 | 44 | 1.717918 | 1.717920 | 20 |
| 25 | 99 | 5 | 13 | 2.546790 | 2.547653 | 29 |
| 26 | 154 | 5 | 18 | 1.939203 | 1.939730 | 23 |
| 27 | 97 | 5 | 28 | 1.943724 | 1.944291 | 26 |
| 28 | 153 | 5 | 29 | 1.941302 | 1.942125 | 23 |
| 29 | 168 | 5 | 39 | 1.941971 | 1.942805 | 23 |
| 30 | 102 | 5 | 45 | 1.707876 | 1.707883 | 20 |
| 31 | 129 | 6 | 15 | 2.462282 | 2.463303 | 29 |
| 32 | 179 | 6 | 20 | 1.928959 | 1.929322 | 23 |
| 33 | 128 | 6 | 27 | 1.933453 | 1.933828 | 23 |
| 34 | 180 | 6 | 31 | 1.940899 | 1.941586 | 25 |
| 35 | 161 | 6 | 40 | 1.940860 | 1.941547 | 26 |
| 36 | 171 | 6 | 46 | 1.719160 | 1.719164 | 22 |
| 37 | 182 | 7 | 16 | 2.340522 | 2.341537 | 27 |
| 38 | 133 | 7 | 19 | 1.872423 | 1.873017 | 25 |
| 39 | 178 | 7 | 25 | 1.887220 | 1.887754 | 23 |
| 40 | 131 | 7 | 32 | 1.914850 | 1.915692 | 25 |
| 41 | 132 | 7 | 38 | 1.906963 | 1.907833 | 27 |
| 42 | 146 | 7 | 47 | 1.851686 | 1.853417 | 23 |
| 43 | 64 | 8 | 14 | 2.493879 | 2.494851 | 29 |
| 44 | 60 | 8 | 17 | 1.944257 | 1.944797 | 23 |
| 45 | 56 | 8 | 26 | 1.933009 | 1.933540 | 23 |
| 46 | 57 | 8 | 30 | 1.953722 | 1.954572 | 23 |
| 47 | 148 | 8 | 37 | 1.947216 | 1.948034 | 27 |
| 48 | 104 | 8 | 48 | 1.709005 | 1.709014 | 22 |
| 49 | 108 | 9 | 14 | 2.426186 | 2.427358 | 27 |
| 50 | 173 | 9 | 19 | 2.001458 | 2.001836 | 23 |
| 51 | 156 | 9 | 23 | 1.931360 | 1.931757 | 23 |
| 52 | 155 | 9 | 30 | 1.926794 | 1.927423 | 23 |
| 53 | 68 | 9 | 36 | 1.896662 | 1.897230 | 25 |
| 54 | 130 | 9 | 49 | 1.719872 | 1.719878 | 24 |
| 55 | 135 | 10 | 16 | 2.505653 | 2.506562 | 29 |
| 56 | 183 | 10 | 17 | 1.920205 | 1.920659 | 25 |
| 57 | 70 | 10 | 24 | 1.916246 | 1.916648 | 26 |
| 58 | 167 | 10 | 32 | 1.959573 | 1.960010 | 23 |
| 59 | 163 | 10 | 35 | 1.941239 | 1.941883 | 23 |
| 60 | 181 | 10 | 50 | 1.718339 | 1.718343 | 21 |
| 61 | 160 | 11 | 13 | 2.470307 | 2.471357 | 29 |
| 62 | 124 | 11 | 20 | 1.926191 | 1.926566 | 23 |
| 63 | 141 | 11 | 22 | 1.943267 | 1.943634 | 23 |
| 64 | 162 | 11 | 29 | 1.932404 | 1.933068 | 26 |
| 65 | 170 | 11 | 33 | 1.936938 | 1.937583 | 23 |
| 66 | 125 | 11 | 51 | 1.719215 | 1.719221 | 23 |
| 67 | 84 | 12 | 15 | 2.471282 | 2.472246 | 29 |
| 68 | 169 | 12 | 18 | 1.920302 | 1.920685 | 23 |
| 69 | 138 | 12 | 21 | 1.928320 | 1.928772 | 26 |
| 70 | 127 | 12 | 31 | 1.937290 | 1.937944 | 23 |
| 71 | 139 | 12 | 34 | 1.958352 | 1.959043 | 26 |
| 72 | 122 | 12 | 52 | 1.719351 | 1.719352 | 20 |
| 73 | 175 | 13 | 53 | 1.549366 | 1.549387 | 22 |
| 74 | 81 | 14 | 53 | 1.548261 | 1.548288 | 22 |
| 75 | 120 | 15 | 53 | 1.556886 | 1.556899 | 19 |
| 76 | 83 | 16 | 53 | 1.569806 | 1.569870 | 22 |
| 77 | 145 | 47 | 54 | 0.981890 | 0.982185 | 18 |
Timing
| Factor | |
|---|---|
| Cpu | 58552.10 |
| System | 489.92 |
| Elapsed | 60048.68 |
Report data
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