GENERAL INFO
| Title: | /PMoW P01Mo02W10O40-0H-iso-2 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115139 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | Mo2O40PW10 |
| 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: | -3 |
| 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 | 0.60 |
| System | 0.02 |
| Elapsed | 0.66 |
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 | 0.04 |
| Elapsed | 0.51 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.34 |
| System | 0.02 |
| Elapsed | 1.41 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -411.5481 | eV |
| Kinetic Energy | 408.1817 | eV |
| Coulomb (Steric+OrbInt) Energy | -62.5824 | eV |
| XC Energy | -385.4863 | eV |
| Solvation | -10.3006 | eV |
| Total Bonding Energy | -461.7356 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000070929 |
| Orthogonalized Fragments: | 0.00057308982651 |
| SCF: | 0.00035148345148 |
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 |
|---|---|---|---|
| -0.00018592 | -0.22215344 | -0.00036718 | 0.22215383 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 2.64384772 | -0.00083846 | -7.28959266 | -5.12208823 | 0.00012273 | 2.47824051 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 3.848074 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 49.549 | 41.767 | 225.319 | 316.636 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 125.597 | 127.375 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 219.789 | 225.751 | |
| G (kJ.mol-1 // kcal.mol-1) | -44410.3 // -10614.3 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| W | 0.092141 | -2.542002 | 2.551527 |
| W | -0.092307 | -2.542182 | -2.551312 |
| W | 0.104479 | 2.541128 | -2.552047 |
| W | -0.104337 | 2.541280 | 2.551854 |
| W | 2.547924 | -2.550980 | 0.101443 |
| W | 2.540977 | 2.546653 | -0.094747 |
| W | -2.540872 | 2.546770 | 0.094546 |
| W | -2.548016 | -2.550856 | -0.101237 |
| W | -2.547804 | -0.095413 | -2.546383 |
| W | 2.547814 | -0.095379 | 2.546361 |
| Mo | -2.565724 | 0.091631 | 2.553969 |
| Mo | 2.565695 | 0.091279 | -2.553953 |
| O | 0.897643 | -0.891108 | 0.898553 |
| O | -0.897687 | -0.891116 | -0.898491 |
| O | 0.897846 | 0.907502 | -0.897989 |
| O | -0.897799 | 0.907612 | 0.897962 |
| O | -3.024483 | -1.179177 | 1.173328 |
| O | 3.024489 | -1.179397 | -1.173257 |
| O | -3.022469 | 1.166844 | -1.164747 |
| O | 3.022461 | 1.166809 | 1.164730 |
| O | 1.167307 | -1.172877 | -3.029164 |
| O | 1.172635 | 1.168208 | 3.019109 |
| O | -1.172665 | 1.168170 | -3.019196 |
| O | -1.167391 | -1.172724 | 3.029264 |
| O | -1.165898 | 3.015938 | -1.168692 |
| O | -1.170814 | -3.013980 | 1.172398 |
| O | 1.166065 | 3.015988 | 1.168562 |
| O | 1.170719 | -3.013999 | -1.172252 |
| O | 3.385719 | -1.495928 | 1.490601 |
| O | -3.385738 | -1.495901 | -1.490524 |
| O | 3.384777 | 1.503180 | -1.500087 |
| O | -3.384763 | 1.503447 | 1.500045 |
| O | 1.502732 | -1.496553 | 3.381319 |
| O | 1.495174 | 1.498073 | -3.390581 |
| O | -1.495107 | 1.498292 | 3.390504 |
| O | -1.502790 | -1.496641 | -3.381248 |
| O | -1.492179 | -3.381408 | -1.494457 |
| O | -1.498793 | 3.385016 | 1.502101 |
| O | 1.492037 | -3.381384 | 1.494621 |
| O | 1.498881 | 3.384914 | -1.502245 |
| O | -0.194196 | -3.743996 | 3.751802 |
| O | 0.193999 | -3.744211 | -3.751557 |
| O | -0.190057 | 3.742077 | -3.751765 |
| O | 0.190294 | 3.742327 | 3.751440 |
| O | 3.745740 | -3.754465 | -0.188252 |
| O | 3.741859 | 3.747774 | 0.194745 |
| O | -3.741697 | 3.747946 | -0.194975 |
| O | -3.745875 | -3.754305 | 0.188426 |
| O | -3.751017 | 0.195582 | -3.743921 |
| O | -3.758577 | -0.197594 | 3.747546 |
| O | 3.750995 | 0.195683 | 3.743922 |
| O | 3.758552 | -0.198018 | -3.747514 |
| P | 0.000000 | 0.010874 | 0.000012 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 53 |
| 3,-1 | 76 |
| 3,+1 | 38 |
| 3,+3 | 14 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 0.092141 | -2.542002 | 2.551527 | 0.4361414E+07 |
| 2 | -0.092307 | -2.542182 | -2.551312 | 0.4361414E+07 |
| 3 | 0.104479 | 2.541128 | -2.552047 | 0.4361414E+07 |
| 4 | -0.104337 | 2.541280 | 2.551854 | 0.4361414E+07 |
| 5 | 2.547924 | -2.550980 | 0.101443 | 0.4361414E+07 |
| 6 | 2.540977 | 2.546653 | -0.094747 | 0.4361414E+07 |
| 7 | -2.540872 | 2.546770 | 0.094546 | 0.4361414E+07 |
| 8 | -2.548016 | -2.550856 | -0.101237 | 0.4361414E+07 |
| 9 | -2.547804 | -0.095413 | -2.546383 | 0.4361414E+07 |
| 10 | 2.547814 | -0.095379 | 2.546361 | 0.4361414E+07 |
| 11 | -2.565724 | 0.091631 | 2.553969 | 0.1240648E+06 |
| 12 | 2.565695 | 0.091279 | -2.553953 | 0.1240648E+06 |
| 13 | 0.897643 | -0.891108 | 0.898553 | 0.3187751E+03 |
| 14 | -0.897687 | -0.891116 | -0.898491 | 0.3187751E+03 |
| 15 | 0.897846 | 0.907502 | -0.897989 | 0.3187800E+03 |
| 16 | -0.897799 | 0.907612 | 0.897962 | 0.3187800E+03 |
| 17 | -3.024483 | -1.179177 | 1.173328 | 0.3189482E+03 |
| 18 | 3.024489 | -1.179397 | -1.173257 | 0.3189482E+03 |
| 19 | -3.022469 | 1.166844 | -1.164747 | 0.3188749E+03 |
| 20 | 3.022461 | 1.166809 | 1.164730 | 0.3188749E+03 |
| 21 | 1.167307 | -1.172877 | -3.029164 | 0.3189466E+03 |
| 22 | 1.172635 | 1.168208 | 3.019109 | 0.3188734E+03 |
| 23 | -1.172665 | 1.168170 | -3.019196 | 0.3188734E+03 |
| 24 | -1.167391 | -1.172724 | 3.029264 | 0.3189466E+03 |
| 25 | -1.165898 | 3.015938 | -1.168692 | 0.3188744E+03 |
| 26 | -1.170814 | -3.013980 | 1.172398 | 0.3188775E+03 |
| 27 | 1.166065 | 3.015988 | 1.168562 | 0.3188744E+03 |
| 28 | 1.170719 | -3.013999 | -1.172252 | 0.3188775E+03 |
| 29 | 3.385719 | -1.495928 | 1.490601 | 0.3189703E+03 |
| 30 | -3.385738 | -1.495901 | -1.490524 | 0.3189703E+03 |
| 31 | 3.384777 | 1.503180 | -1.500087 | 0.3190432E+03 |
| 32 | -3.384763 | 1.503447 | 1.500045 | 0.3190433E+03 |
| 33 | 1.502732 | -1.496553 | 3.381319 | 0.3189702E+03 |
| 34 | 1.495174 | 1.498073 | -3.390581 | 0.3190405E+03 |
| 35 | -1.495107 | 1.498292 | 3.390504 | 0.3190405E+03 |
| 36 | -1.502790 | -1.496641 | -3.381248 | 0.3189702E+03 |
| 37 | -1.492179 | -3.381408 | -1.494457 | 0.3189705E+03 |
| 38 | -1.498793 | 3.385016 | 1.502101 | 0.3189768E+03 |
| 39 | 1.492037 | -3.381384 | 1.494621 | 0.3189705E+03 |
| 40 | 1.498881 | 3.384914 | -1.502245 | 0.3189768E+03 |
| 41 | -0.194196 | -3.743996 | 3.751802 | 0.3194075E+03 |
| 42 | 0.193999 | -3.744211 | -3.751557 | 0.3194075E+03 |
| 43 | -0.190057 | 3.742077 | -3.751765 | 0.3194081E+03 |
| 44 | 0.190294 | 3.742327 | 3.751440 | 0.3194081E+03 |
| 45 | 3.745740 | -3.754465 | -0.188252 | 0.3194081E+03 |
| 46 | 3.741859 | 3.747774 | 0.194745 | 0.3194077E+03 |
| 47 | -3.741697 | 3.747946 | -0.194975 | 0.3194077E+03 |
| 48 | -3.745875 | -3.754305 | 0.188426 | 0.3194081E+03 |
| 49 | -3.751017 | 0.195582 | -3.743921 | 0.3194083E+03 |
| 50 | -3.758577 | -0.197594 | 3.747546 | 0.3195561E+03 |
| 51 | 3.750995 | 0.195683 | 3.743922 | 0.3194083E+03 |
| 52 | 3.758552 | -0.198018 | -3.747514 | 0.3195561E+03 |
| 53 | 0.000000 | 0.010874 | 0.000012 | 0.2439499E+04 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 54 | -3.191427 | 3.197532 | -0.061838 | 0.2537242E+00 | 0.9142653E+00 | 0.3451441E+01 | 0.7664386E+01 | 0.1056517E-02 | 0.4443477E+00 | -0.6601290E+00 | -0.2157813E+00 |
| 56 | -2.975088 | -1.977464 | -0.839989 | 0.1449897E+00 | 0.5786821E+00 | 0.1130179E+01 | 0.4765059E+01 | 0.3106524E-01 | 0.2113409E+00 | -0.2780114E+00 | -0.6667042E-01 |
| 57 | -2.784845 | -1.815769 | 0.576763 | 0.1426093E+00 | 0.5988509E+00 | 0.1145429E+01 | 0.4479273E+01 | 0.1104848E-01 | 0.2115759E+00 | -0.2734390E+00 | -0.6186313E-01 |
| 69 | -1.699843 | 0.492352 | 1.694147 | 0.3581315E-01 | 0.1488647E+00 | 0.4909912E-01 | 0.1801187E+01 | 0.7835055E-02 | 0.3598301E-01 | -0.3474983E-01 | 0.1233174E-02 |
| 71 | -1.811141 | 0.577160 | -2.781795 | 0.1444120E+00 | 0.6097129E+00 | 0.1183597E+01 | 0.4492555E+01 | 0.8612352E-02 | 0.2157508E+00 | -0.2790735E+00 | -0.6332262E-01 |
| 74 | -1.987529 | 0.832880 | 2.973982 | 0.1299596E+00 | 0.5145794E+00 | 0.8714111E+00 | 0.4465203E+01 | 0.3812583E-01 | 0.1815008E+00 | -0.2343567E+00 | -0.5285594E-01 |
| 77 | -0.575069 | 1.806099 | -2.784293 | 0.1421595E+00 | 0.6007703E+00 | 0.1145198E+01 | 0.4441516E+01 | 0.9224807E-02 | 0.2113088E+00 | -0.2724251E+00 | -0.6111625E-01 |
| 79 | -0.844140 | 1.974255 | 2.979885 | 0.1471989E+00 | 0.5850483E+00 | 0.1164570E+01 | 0.4833505E+01 | 0.3494201E-01 | 0.2153345E+00 | -0.2844068E+00 | -0.6907238E-01 |
| 83 | 0.062438 | -3.193474 | -3.201666 | 0.2539904E+00 | 0.9123769E+00 | 0.3451017E+01 | 0.7693687E+01 | 0.1171303E-02 | 0.4445437E+00 | -0.6609932E+00 | -0.2164495E+00 |
| 84 | -0.836263 | -2.969685 | -1.977228 | 0.1416289E+00 | 0.5656172E+00 | 0.1073991E+01 | 0.4688247E+01 | 0.2736132E-01 | 0.2047593E+00 | -0.2681142E+00 | -0.6335496E-01 |
| 85 | -0.578873 | -1.807737 | 2.789008 | 0.1467832E+00 | 0.6164491E+00 | 0.1218694E+01 | 0.4565726E+01 | 0.1163286E-01 | 0.2200139E+00 | -0.2859156E+00 | -0.6590166E-01 |
| 87 | -0.062620 | -3.193275 | 3.201897 | 0.2539893E+00 | 0.9123693E+00 | 0.3450974E+01 | 0.7693695E+01 | 0.1172164E-02 | 0.4445404E+00 | -0.6609884E+00 | -0.2164480E+00 |
| 89 | 0.836102 | -2.969584 | 1.977418 | 0.1415901E+00 | 0.5654509E+00 | 0.1073320E+01 | 0.4687481E+01 | 0.2732391E-01 | 0.2046810E+00 | -0.2679993E+00 | -0.6331828E-01 |
| 95 | 1.804277 | 2.780255 | 0.577780 | 0.1448929E+00 | 0.6119534E+00 | 0.1191660E+01 | 0.4500977E+01 | 0.8931418E-02 | 0.2167584E+00 | -0.2805285E+00 | -0.6377006E-01 |
| 97 | 2.976669 | 0.836304 | -1.984659 | 0.1340914E+00 | 0.5315142E+00 | 0.9340244E+00 | 0.4554423E+01 | 0.4353143E-01 | 0.1894499E+00 | -0.2460213E+00 | -0.5657134E-01 |
| 101 | 2.780987 | 1.807644 | 0.575566 | 0.1433889E+00 | 0.6053764E+00 | 0.1165399E+01 | 0.4471434E+01 | 0.8907262E-02 | 0.2136836E+00 | -0.2760231E+00 | -0.6233950E-01 |
| 103 | 2.971226 | 1.979685 | -0.841359 | 0.1425036E+00 | 0.5659065E+00 | 0.1084403E+01 | 0.4734184E+01 | 0.3007631E-01 | 0.2059471E+00 | -0.2704177E+00 | -0.6447052E-01 |
| 105 | -3.199741 | 0.061823 | -3.195233 | 0.2541671E+00 | 0.9138180E+00 | 0.3457691E+01 | 0.7690463E+01 | 0.8228576E-03 | 0.4451232E+00 | -0.6617918E+00 | -0.2166686E+00 |
| 106 | -1.822998 | -0.574942 | 2.786363 | 0.1300773E+00 | 0.5476236E+00 | 0.9255174E+00 | 0.4202103E+01 | 0.9055632E-02 | 0.1871527E+00 | -0.2373996E+00 | -0.5024682E-01 |
| 108 | -2.780943 | 1.807715 | -0.575671 | 0.1434014E+00 | 0.6054276E+00 | 0.1165612E+01 | 0.4471705E+01 | 0.8908981E-02 | 0.2137085E+00 | -0.2760601E+00 | -0.6235161E-01 |
| 109 | -2.971165 | 1.979882 | 0.841240 | 0.1424780E+00 | 0.5657945E+00 | 0.1083956E+01 | 0.4733703E+01 | 0.3005608E-01 | 0.2058951E+00 | -0.2703415E+00 | -0.6444643E-01 |
| 111 | -1.687822 | -1.685647 | -0.491450 | 0.3919866E-01 | 0.1550885E+00 | 0.5554201E-01 | 0.2009798E+01 | 0.1167445E-01 | 0.3883543E-01 | -0.3889874E-01 | -0.6331342E-04 |
| 112 | -1.979790 | -0.840453 | -2.971841 | 0.1442950E+00 | 0.5759156E+00 | 0.1118423E+01 | 0.4749776E+01 | 0.3039147E-01 | 0.2099639E+00 | -0.2759488E+00 | -0.6598496E-01 |
| 113 | -0.841971 | -1.974172 | -2.973858 | 0.1425585E+00 | 0.5684022E+00 | 0.1087979E+01 | 0.4716420E+01 | 0.2900607E-01 | 0.2064347E+00 | -0.2707688E+00 | -0.6433414E-01 |
| 118 | -0.363379 | -0.354136 | -0.363664 | 0.2020226E+00 | 0.7207008E+00 | 0.2325343E+01 | 0.6650558E+01 | 0.1562987E-03 | 0.3198277E+00 | -0.4594802E+00 | -0.1396525E+00 |
| 120 | 1.683526 | 1.691512 | -0.486903 | 0.4070918E-01 | 0.1615818E+00 | 0.6113826E-01 | 0.2054508E+01 | 0.1017794E-01 | 0.4076244E-01 | -0.4112942E-01 | -0.3669826E-03 |
| 122 | 0.491496 | 1.688863 | -1.688926 | 0.4063677E-01 | 0.1614842E+00 | 0.6095323E-01 | 0.2049660E+01 | 0.1051964E-01 | 0.4070518E-01 | -0.4103932E-01 | -0.3341355E-03 |
| 123 | 0.575121 | 1.806189 | 2.784156 | 0.1421620E+00 | 0.6007801E+00 | 0.1145236E+01 | 0.4441572E+01 | 0.9214940E-02 | 0.2113137E+00 | -0.2724324E+00 | -0.6111867E-01 |
| 124 | 0.844247 | 1.974066 | -2.980019 | 0.1472248E+00 | 0.5851476E+00 | 0.1165006E+01 | 0.4834106E+01 | 0.3497403E-01 | 0.2153857E+00 | -0.2844844E+00 | -0.6909876E-01 |
| 126 | 1.810526 | -2.781262 | -0.576118 | 0.1422363E+00 | 0.6012879E+00 | 0.1146703E+01 | 0.4441691E+01 | 0.9317140E-02 | 0.2114953E+00 | -0.2726686E+00 | -0.6117329E-01 |
| 131 | 1.974016 | -2.974284 | 0.842185 | 0.1449499E+00 | 0.5784467E+00 | 0.1128840E+01 | 0.4764816E+01 | 0.3064905E-01 | 0.2112491E+00 | -0.2778866E+00 | -0.6663745E-01 |
| 132 | 1.687756 | -1.685701 | 0.491581 | 0.3919752E-01 | 0.1550850E+00 | 0.5553861E-01 | 0.2009745E+01 | 0.1167771E-01 | 0.3883423E-01 | -0.3889719E-01 | -0.6296789E-04 |
| 133 | 3.196961 | -3.203063 | -0.055149 | 0.2540623E+00 | 0.9124296E+00 | 0.3452513E+01 | 0.7696872E+01 | 0.1053660E-02 | 0.4446905E+00 | -0.6612737E+00 | -0.2165831E+00 |
| 134 | 2.784803 | -1.815943 | -0.576627 | 0.1425931E+00 | 0.5987794E+00 | 0.1145142E+01 | 0.4478962E+01 | 0.1105216E-01 | 0.2115428E+00 | -0.2733908E+00 | -0.6184798E-01 |
| 135 | 2.975037 | -1.977534 | 0.840124 | 0.1449923E+00 | 0.5786937E+00 | 0.1130231E+01 | 0.4765107E+01 | 0.3105967E-01 | 0.2113463E+00 | -0.2780193E+00 | -0.6667291E-01 |
| 136 | -1.804140 | 2.780285 | -0.577947 | 0.1449089E+00 | 0.6120209E+00 | 0.1191940E+01 | 0.4501308E+01 | 0.8932620E-02 | 0.2167907E+00 | -0.2805763E+00 | -0.6378553E-01 |
| 137 | -3.197077 | -3.202919 | 0.055337 | 0.2540630E+00 | 0.9124343E+00 | 0.3452543E+01 | 0.7696866E+01 | 0.1053263E-02 | 0.4446926E+00 | -0.6612766E+00 | -0.2165840E+00 |
| 138 | -1.974136 | -2.974238 | -0.841997 | 0.1449254E+00 | 0.5783476E+00 | 0.1128433E+01 | 0.4764291E+01 | 0.3061619E-01 | 0.2112003E+00 | -0.2778137E+00 | -0.6661338E-01 |
| 139 | -1.810618 | -2.781193 | 0.576294 | 0.1422431E+00 | 0.6013115E+00 | 0.1146799E+01 | 0.4441866E+01 | 0.9321262E-02 | 0.2115080E+00 | -0.2726881E+00 | -0.6118009E-01 |
| 141 | -0.845133 | 2.971772 | 1.981066 | 0.1438117E+00 | 0.5733869E+00 | 0.1109875E+01 | 0.4744122E+01 | 0.3032829E-01 | 0.2089069E+00 | -0.2744670E+00 | -0.6556015E-01 |
| 142 | 0.578744 | -1.807906 | -2.788854 | 0.1467458E+00 | 0.6162873E+00 | 0.1218012E+01 | 0.4564987E+01 | 0.1162710E-01 | 0.2199372E+00 | -0.2858026E+00 | -0.6586538E-01 |
| 143 | 0.486593 | -1.681310 | 1.689898 | 0.3934352E-01 | 0.1555970E+00 | 0.5603914E-01 | 0.2015582E+01 | 0.1107920E-01 | 0.3900028E-01 | -0.3910130E-01 | -0.1010244E-03 |
| 144 | 0.841868 | -1.974044 | 2.973996 | 0.1425703E+00 | 0.5684495E+00 | 0.1088178E+01 | 0.4716677E+01 | 0.2901438E-01 | 0.2064580E+00 | -0.2708035E+00 | -0.6434557E-01 |
| 147 | 1.974664 | 2.973807 | -0.842753 | 0.1427337E+00 | 0.5694438E+00 | 0.1092178E+01 | 0.4717441E+01 | 0.3004611E-01 | 0.2068372E+00 | -0.2713135E+00 | -0.6447625E-01 |
| 148 | 3.191564 | 3.197385 | 0.061621 | 0.2537264E+00 | 0.9142767E+00 | 0.3451522E+01 | 0.7664402E+01 | 0.1057256E-02 | 0.4443538E+00 | -0.6601384E+00 | -0.2157846E+00 |
| 149 | 1.687292 | -0.484342 | 1.687057 | 0.3998140E-01 | 0.1585582E+00 | 0.5845655E-01 | 0.2031675E+01 | 0.1070640E-01 | 0.3984882E-01 | -0.4005809E-01 | -0.2092659E-03 |
| 150 | -2.974583 | -0.839550 | -1.972809 | 0.1419182E+00 | 0.5657634E+00 | 0.1077148E+01 | 0.4703000E+01 | 0.2802259E-01 | 0.2051600E+00 | -0.2688791E+00 | -0.6371911E-01 |
| 151 | -2.789221 | -0.579293 | 1.820443 | 0.1340663E+00 | 0.5659828E+00 | 0.9907904E+00 | 0.4275723E+01 | 0.1337622E-01 | 0.1951632E+00 | -0.2488307E+00 | -0.5366750E-01 |
| 152 | -3.204297 | -0.062638 | 3.192995 | 0.2431715E+00 | 0.8569316E+00 | 0.3103938E+01 | 0.7618241E+01 | 0.2844483E-03 | 0.4148349E+00 | -0.6154369E+00 | -0.2006020E+00 |
| 153 | -1.683453 | 1.691623 | 0.486794 | 0.4070729E-01 | 0.1615717E+00 | 0.6113024E-01 | 0.2054478E+01 | 0.1017850E-01 | 0.4075968E-01 | -0.4112644E-01 | -0.3667536E-03 |
| 155 | -0.491402 | 1.688991 | 1.688815 | 0.4064142E-01 | 0.1615070E+00 | 0.6097221E-01 | 0.2049761E+01 | 0.1051816E-01 | 0.4071162E-01 | -0.4104648E-01 | -0.3348645E-03 |
| 156 | -0.571074 | 2.777471 | -1.811433 | 0.1405596E+00 | 0.5932142E+00 | 0.1115054E+01 | 0.4414038E+01 | 0.8907374E-02 | 0.2079720E+00 | -0.2676403E+00 | -0.5966840E-01 |
| 157 | -0.054636 | 3.191769 | -3.201989 | 0.2537733E+00 | 0.9143710E+00 | 0.3452746E+01 | 0.7665971E+01 | 0.1060427E-02 | 0.4444594E+00 | -0.6603261E+00 | -0.2158667E+00 |
| 158 | 0.054830 | 3.191974 | 3.201725 | 0.2537771E+00 | 0.9143931E+00 | 0.3452899E+01 | 0.7665980E+01 | 0.1057769E-02 | 0.4444705E+00 | -0.6603426E+00 | -0.2158722E+00 |
| 159 | 0.363304 | 0.374394 | -0.363366 | 0.2035025E+00 | 0.7361444E+00 | 0.2391473E+01 | 0.6590725E+01 | 0.2625872E-02 | 0.3248460E+00 | -0.4656558E+00 | -0.1408099E+00 |
| 160 | 1.699853 | 0.492126 | -1.694151 | 0.3581323E-01 | 0.1488641E+00 | 0.4909906E-01 | 0.1801201E+01 | 0.7846180E-02 | 0.3598294E-01 | -0.3474986E-01 | 0.1233083E-02 |
| 161 | 1.811132 | 0.577196 | 2.781738 | 0.1444071E+00 | 0.6096834E+00 | 0.1183492E+01 | 0.4492517E+01 | 0.8617191E-02 | 0.2157394E+00 | -0.2790580E+00 | -0.6331859E-01 |
| 163 | -2.784098 | 0.576163 | -1.806384 | 0.1429049E+00 | 0.6029683E+00 | 0.1155896E+01 | 0.4464063E+01 | 0.8322195E-02 | 0.2126484E+00 | -0.2745547E+00 | -0.6190632E-01 |
| 164 | -2.976678 | 0.836610 | 1.984641 | 0.1341080E+00 | 0.5315748E+00 | 0.9342599E+00 | 0.4554843E+01 | 0.4356075E-01 | 0.1894808E+00 | -0.2460679E+00 | -0.5658710E-01 |
| 165 | -1.974570 | 2.973913 | 0.842582 | 0.1427252E+00 | 0.5694031E+00 | 0.1092023E+01 | 0.4717311E+01 | 0.3003610E-01 | 0.2068193E+00 | -0.2712879E+00 | -0.6446856E-01 |
| 166 | 1.979765 | -0.840387 | 2.971867 | 0.1442812E+00 | 0.5758612E+00 | 0.1118187E+01 | 0.4749468E+01 | 0.3038155E-01 | 0.2099366E+00 | -0.2759080E+00 | -0.6597133E-01 |
| 167 | 1.822937 | -0.575195 | -2.786303 | 0.1301128E+00 | 0.5477784E+00 | 0.9260770E+00 | 0.4202827E+01 | 0.9070217E-02 | 0.1872221E+00 | -0.2374997E+00 | -0.5027754E-01 |
| 168 | 2.789210 | -0.579574 | -1.820394 | 0.1340803E+00 | 0.5660380E+00 | 0.9910052E+00 | 0.4276047E+01 | 0.1338260E-01 | 0.1951899E+00 | -0.2488703E+00 | -0.5368038E-01 |
| 169 | -0.486695 | -1.681401 | -1.689761 | 0.3934587E-01 | 0.1556078E+00 | 0.5604782E-01 | 0.2015643E+01 | 0.1108203E-01 | 0.3900338E-01 | -0.3910480E-01 | -0.1014222E-03 |
| 170 | -1.687308 | -0.484363 | -1.687037 | 0.3998039E-01 | 0.1585537E+00 | 0.5845265E-01 | 0.2031649E+01 | 0.1070656E-01 | 0.3984750E-01 | -0.4005658E-01 | -0.2090851E-03 |
| 171 | 2.974578 | -0.839552 | 1.972841 | 0.1419252E+00 | 0.5658021E+00 | 0.1077289E+01 | 0.4703069E+01 | 0.2802685E-01 | 0.2051756E+00 | -0.2689007E+00 | -0.6372509E-01 |
| 172 | 3.204270 | -0.063028 | -3.192970 | 0.2431689E+00 | 0.8569215E+00 | 0.3103856E+01 | 0.7618197E+01 | 0.2843878E-03 | 0.4148284E+00 | -0.6154265E+00 | -0.2005981E+00 |
| 173 | 3.199733 | 0.061893 | 3.195224 | 0.2541646E+00 | 0.9138097E+00 | 0.3457611E+01 | 0.7690405E+01 | 0.8228780E-03 | 0.4451169E+00 | -0.6617814E+00 | -0.2166645E+00 |
| 174 | 0.579509 | -2.777476 | -1.812579 | 0.1435591E+00 | 0.6067361E+00 | 0.1169989E+01 | 0.4470242E+01 | 0.8531485E-02 | 0.2141334E+00 | -0.2765828E+00 | -0.6244938E-01 |
| 175 | -0.363286 | 0.374437 | 0.363369 | 0.2035000E+00 | 0.7361111E+00 | 0.2391323E+01 | 0.6590887E+01 | 0.2627989E-02 | 0.3248362E+00 | -0.4656447E+00 | -0.1408085E+00 |
| 176 | 2.784101 | 0.576163 | 1.806362 | 0.1429233E+00 | 0.6030568E+00 | 0.1156246E+01 | 0.4464366E+01 | 0.8323081E-02 | 0.2126873E+00 | -0.2746103E+00 | -0.6192304E-01 |
| 177 | 1.987553 | 0.832598 | -2.974010 | 0.1299332E+00 | 0.5144713E+00 | 0.8710194E+00 | 0.4464630E+01 | 0.3809109E-01 | 0.1814504E+00 | -0.2342829E+00 | -0.5283255E-01 |
| 178 | 0.571231 | 2.777568 | 1.811270 | 0.1405792E+00 | 0.5932987E+00 | 0.1115396E+01 | 0.4414434E+01 | 0.8904095E-02 | 0.2080114E+00 | -0.2676981E+00 | -0.5968669E-01 |
| 179 | 0.845244 | 2.971647 | -1.981232 | 0.1438079E+00 | 0.5733711E+00 | 0.1109811E+01 | 0.4744041E+01 | 0.3031363E-01 | 0.2088992E+00 | -0.2744556E+00 | -0.6555640E-01 |
| 180 | -0.579633 | -2.777381 | 1.812756 | 0.1435449E+00 | 0.6066618E+00 | 0.1169709E+01 | 0.4470055E+01 | 0.8525809E-02 | 0.2141025E+00 | -0.2765395E+00 | -0.6243701E-01 |
| 181 | 0.363362 | -0.354133 | 0.363704 | 0.2020257E+00 | 0.7207392E+00 | 0.2325512E+01 | 0.6650376E+01 | 0.1591752E-03 | 0.3198393E+00 | -0.4594939E+00 | -0.1396545E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 55 | -1.994896 | -1.992996 | -1.991224 | 0.1266198E-01 | 0.5999059E-01 | 0.2135565E-02 | 0.7901313E+00 | -0.1154669E+01 | 0.1197345E-01 | -0.8949253E-02 | 0.3024197E-02 |
| 58 | -0.551016 | -0.528702 | 1.693472 | 0.8437325E-02 | 0.3498568E-01 | 0.9770538E-03 | 0.6887539E+00 | -0.1445789E+01 | 0.6834969E-02 | -0.4923518E-02 | 0.1911452E-02 |
| 60 | -1.762359 | -1.750928 | 1.767022 | 0.1228171E-01 | 0.6211191E-01 | 0.2568523E-02 | 0.7253314E+00 | -0.1247763E+01 | 0.1222914E-01 | -0.8930303E-02 | 0.3298838E-02 |
| 61 | -2.112936 | -1.182867 | -1.174433 | 0.2533978E-01 | 0.1021141E+00 | 0.1489868E-01 | 0.1475250E+01 | -0.6653478E+01 | 0.2329584E-01 | -0.2106316E-01 | 0.2232683E-02 |
| 62 | -1.691899 | -0.532944 | 0.551061 | 0.8408122E-02 | 0.3485451E-01 | 0.9706859E-03 | 0.6873624E+00 | -0.1446912E+01 | 0.6807323E-02 | -0.4901017E-02 | 0.1906306E-02 |
| 63 | -0.541691 | -1.680402 | 0.540315 | 0.8594537E-02 | 0.3584186E-01 | 0.1015376E-02 | 0.6933087E+00 | -0.1434926E+01 | 0.7009039E-02 | -0.5057612E-02 | 0.1951427E-02 |
| 64 | 0.550951 | -0.528817 | -1.693412 | 0.8437943E-02 | 0.3498896E-01 | 0.9772294E-03 | 0.6887735E+00 | -0.1445781E+01 | 0.6835638E-02 | -0.4924036E-02 | 0.1911602E-02 |
| 65 | -1.685106 | 0.545586 | -0.540474 | 0.8738208E-02 | 0.3636041E-01 | 0.1046531E-02 | 0.7025679E+00 | -0.1436670E+01 | 0.7124471E-02 | -0.5158839E-02 | 0.1965632E-02 |
| 70 | -1.757757 | 1.753933 | -1.754862 | 0.1240022E-01 | 0.6261974E-01 | 0.2609523E-02 | 0.7310568E+00 | -0.1243159E+01 | 0.1234406E-01 | -0.9033194E-02 | 0.3310870E-02 |
| 72 | -2.109370 | 1.055613 | 1.315394 | 0.2449806E-01 | 0.9778756E-01 | 0.1293507E-01 | 0.1456182E+01 | -0.4056790E+01 | 0.2223111E-01 | -0.2001534E-01 | 0.2215776E-02 |
| 73 | -1.324391 | 1.045801 | 2.110502 | 0.2435540E-01 | 0.9683947E-01 | 0.1250445E-01 | 0.1456195E+01 | -0.3707343E+01 | 0.2201563E-01 | -0.1982139E-01 | 0.2194240E-02 |
| 75 | -0.539376 | 1.689637 | -0.541184 | 0.8883898E-02 | 0.3704079E-01 | 0.1090942E-02 | 0.7089336E+00 | -0.1441644E+01 | 0.7267609E-02 | -0.5275021E-02 | 0.1992588E-02 |
| 76 | -1.183310 | 2.118406 | 1.182027 | 0.2574601E-01 | 0.1040493E+00 | 0.1546431E-01 | 0.1486702E+01 | -0.6555360E+01 | 0.2378697E-01 | -0.2156163E-01 | 0.2225346E-02 |
| 80 | -2.002123 | 1.990586 | 2.005669 | 0.1246983E-01 | 0.5911997E-01 | 0.2080520E-02 | 0.7815915E+00 | -0.1160824E+01 | 0.1177865E-01 | -0.8777303E-02 | 0.3001345E-02 |
| 81 | 1.172606 | -2.107635 | 1.187369 | 0.2525240E-01 | 0.1018296E+00 | 0.1483444E-01 | 0.1470879E+01 | -0.6809420E+01 | 0.2321238E-01 | -0.2096738E-01 | 0.2245007E-02 |
| 88 | 0.541623 | -1.680422 | -0.540208 | 0.8594926E-02 | 0.3584429E-01 | 0.1015534E-02 | 0.6933142E+00 | -0.1434948E+01 | 0.7009521E-02 | -0.5057970E-02 | 0.1951551E-02 |
| 90 | 2.002168 | 1.990387 | -2.005746 | 0.1246955E-01 | 0.5911731E-01 | 0.2080320E-02 | 0.7815980E+00 | -0.1160833E+01 | 0.1177813E-01 | -0.8776939E-02 | 0.3001194E-02 |
| 91 | 1.183254 | 2.118292 | -1.182263 | 0.2574463E-01 | 0.1040410E+00 | 0.1546148E-01 | 0.1486688E+01 | -0.6553197E+01 | 0.2378501E-01 | -0.2155979E-01 | 0.2225229E-02 |
| 92 | -0.540718 | 0.547794 | -1.684928 | 0.8721260E-02 | 0.3630705E-01 | 0.1043861E-02 | 0.7013277E+00 | -0.1437085E+01 | 0.7112139E-02 | -0.5147516E-02 | 0.1964623E-02 |
| 93 | 1.757787 | 1.753959 | 1.754788 | 0.1240057E-01 | 0.6262236E-01 | 0.2609734E-02 | 0.7310604E+00 | -0.1243142E+01 | 0.1234459E-01 | -0.9033591E-02 | 0.3311000E-02 |
| 94 | 0.057616 | 2.902824 | -0.057764 | 0.5062748E-02 | 0.2064987E-01 | 0.5349684E-03 | 0.4981265E+00 | -0.1508841E+02 | 0.3870239E-02 | -0.2578010E-02 | 0.1292229E-02 |
| 99 | 2.910443 | 0.093178 | -0.106091 | 0.4909280E-02 | 0.2021254E-01 | 0.4839673E-03 | 0.4834540E+00 | -0.4154904E+01 | 0.3775917E-02 | -0.2498698E-02 | 0.1277219E-02 |
| 100 | 2.109389 | 1.055297 | -1.315543 | 0.2449956E-01 | 0.9779384E-01 | 0.1293552E-01 | 0.1456237E+01 | -0.4054211E+01 | 0.2223276E-01 | -0.2001707E-01 | 0.2215695E-02 |
| 102 | 0.539483 | 1.689660 | 0.541105 | 0.8883512E-02 | 0.3703868E-01 | 0.1090793E-02 | 0.7089226E+00 | -0.1441619E+01 | 0.7267179E-02 | -0.5274687E-02 | 0.1992492E-02 |
| 104 | 1.685111 | 0.545547 | 0.540469 | 0.8738535E-02 | 0.3636216E-01 | 0.1046643E-02 | 0.7025780E+00 | -0.1436682E+01 | 0.7124830E-02 | -0.5159118E-02 | 0.1965711E-02 |
| 107 | -2.910455 | 0.093404 | 0.106206 | 0.4909763E-02 | 0.2021468E-01 | 0.4840542E-03 | 0.4834821E+00 | -0.4153087E+01 | 0.3776341E-02 | -0.2499010E-02 | 0.1277330E-02 |
| 110 | 0.540715 | 0.547825 | 1.684886 | 0.8722392E-02 | 0.3631280E-01 | 0.1044205E-02 | 0.7013684E+00 | -0.1437099E+01 | 0.7113326E-02 | -0.5148453E-02 | 0.1964873E-02 |
| 114 | -1.172887 | -2.107654 | -1.187055 | 0.2525265E-01 | 0.1018291E+00 | 0.1483405E-01 | 0.1470911E+01 | -0.6807440E+01 | 0.2321240E-01 | -0.2096754E-01 | 0.2244860E-02 |
| 115 | -1.167748 | -1.192362 | -2.111973 | 0.2540076E-01 | 0.1024168E+00 | 0.1499224E-01 | 0.1476793E+01 | -0.6678793E+01 | 0.2337149E-01 | -0.2113877E-01 | 0.2232717E-02 |
| 116 | 0.104541 | 0.101167 | -2.912818 | 0.4929221E-02 | 0.2029865E-01 | 0.4849169E-03 | 0.4846667E+00 | -0.3870547E+01 | 0.3793029E-02 | -0.2511394E-02 | 0.1281634E-02 |
| 117 | -0.104683 | 0.101357 | 2.912833 | 0.4929526E-02 | 0.2030027E-01 | 0.4849431E-03 | 0.4846780E+00 | -0.3866586E+01 | 0.3793340E-02 | -0.2511614E-02 | 0.1281727E-02 |
| 121 | 1.324458 | 1.045595 | -2.110552 | 0.2435407E-01 | 0.9683236E-01 | 0.1250193E-01 | 0.1456169E+01 | -0.3706227E+01 | 0.2201390E-01 | -0.1981972E-01 | 0.2194185E-02 |
| 125 | 1.691907 | -0.533078 | -0.551009 | 0.8407643E-02 | 0.3485210E-01 | 0.9705316E-03 | 0.6873447E+00 | -0.1446889E+01 | 0.6806826E-02 | -0.4900626E-02 | 0.1906200E-02 |
| 127 | 1.762311 | -1.751049 | -1.766927 | 0.1228219E-01 | 0.6211546E-01 | 0.2568802E-02 | 0.7253366E+00 | -0.1247734E+01 | 0.1222985E-01 | -0.8930839E-02 | 0.3299013E-02 |
| 128 | 1.994827 | -1.992965 | 1.991324 | 0.1266169E-01 | 0.5998843E-01 | 0.2135405E-02 | 0.7901298E+00 | -0.1154681E+01 | 0.1197301E-01 | -0.8948922E-02 | 0.3024092E-02 |
| 140 | -0.057471 | 2.902823 | 0.057648 | 0.5062749E-02 | 0.2064986E-01 | 0.5349704E-03 | 0.4981269E+00 | -0.1509395E+02 | 0.3870238E-02 | -0.2578010E-02 | 0.1292228E-02 |
| 145 | 1.167694 | -1.192304 | 2.112044 | 0.2540093E-01 | 0.1024187E+00 | 0.1499306E-01 | 0.1476782E+01 | -0.6680555E+01 | 0.2337188E-01 | -0.2113908E-01 | 0.2232804E-02 |
| 162 | 2.112900 | -1.182931 | 1.174456 | 0.2533892E-01 | 0.1021081E+00 | 0.1489650E-01 | 0.1475253E+01 | -0.6650616E+01 | 0.2329449E-01 | -0.2106195E-01 | 0.2232539E-02 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 59 | -1.834891 | -1.833329 | -1.832492 | 0.1238470E-01 | 0.5681936E-01 | 0.1275824E-02 | 0.8040056E+00 | -0.6974278E+00 | 0.1137335E-01 | -0.8541870E-02 | 0.2831485E-02 |
| 66 | -1.110843 | 1.107610 | -1.112064 | 0.5036946E-02 | 0.2071161E-01 | 0.1545269E-03 | 0.4924304E+00 | -0.2380654E-01 | 0.3876894E-02 | -0.2575886E-02 | 0.1301008E-02 |
| 67 | -2.359263 | 0.003931 | 0.017798 | 0.4348136E-02 | 0.1798670E-01 | 0.1573540E-03 | 0.4437793E+00 | -0.2968025E+00 | 0.3330371E-02 | -0.2164068E-02 | 0.1166303E-02 |
| 68 | -1.115322 | -1.092864 | 1.114687 | 0.4871900E-02 | 0.1996420E-01 | 0.1445260E-03 | 0.4832723E+00 | -0.3441023E-01 | 0.3729372E-02 | -0.2467695E-02 | 0.1261677E-02 |
| 78 | 1.110882 | 1.107655 | 1.111981 | 0.5037142E-02 | 0.2071268E-01 | 0.1545422E-03 | 0.4924370E+00 | -0.2359385E-01 | 0.3877100E-02 | -0.2576030E-02 | 0.1301069E-02 |
| 82 | 0.016343 | 0.010331 | -2.358462 | 0.4360519E-02 | 0.1803408E-01 | 0.1578229E-03 | 0.4447160E+00 | -0.3035575E+00 | 0.3339849E-02 | -0.2171178E-02 | 0.1168672E-02 |
| 86 | -0.000037 | -2.351742 | 0.000078 | 0.4369392E-02 | 0.1811159E-01 | 0.1590809E-03 | 0.4443157E+00 | -0.2681678E+00 | 0.3353900E-02 | -0.2179904E-02 | 0.1173996E-02 |
| 96 | 0.000081 | 2.362767 | -0.000058 | 0.4504160E-02 | 0.1865409E-01 | 0.1712140E-03 | 0.4537974E+00 | -0.2870073E+00 | 0.3461731E-02 | -0.2259939E-02 | 0.1201792E-02 |
| 98 | 2.359312 | 0.003813 | -0.017785 | 0.4347898E-02 | 0.1798566E-01 | 0.1573446E-03 | 0.4437643E+00 | -0.2967004E+00 | 0.3330168E-02 | -0.2163921E-02 | 0.1166247E-02 |
| 119 | -0.016423 | 0.010411 | 2.358448 | 0.4360717E-02 | 0.1803503E-01 | 0.1578363E-03 | 0.4447261E+00 | -0.3036634E+00 | 0.3340033E-02 | -0.2171307E-02 | 0.1168726E-02 |
| 129 | 1.834831 | -1.833308 | 1.832597 | 0.1238445E-01 | 0.5681780E-01 | 0.1275768E-02 | 0.8040014E+00 | -0.6974095E+00 | 0.1137303E-01 | -0.8541615E-02 | 0.2831417E-02 |
| 130 | 1.115306 | -1.092954 | -1.114585 | 0.4871962E-02 | 0.1996485E-01 | 0.1445352E-03 | 0.4832666E+00 | -0.3403114E-01 | 0.3729490E-02 | -0.2467767E-02 | 0.1261723E-02 |
| 146 | 1.843946 | 1.826638 | -1.846496 | 0.1218983E-01 | 0.5595869E-01 | 0.1236935E-02 | 0.7950759E+00 | -0.6807215E+00 | 0.1118026E-01 | -0.8370842E-02 | 0.2809416E-02 |
| 154 | -1.843889 | 1.826805 | 1.846395 | 0.1218998E-01 | 0.5596021E-01 | 0.1236947E-02 | 0.7950706E+00 | -0.6807119E+00 | 0.1118055E-01 | -0.8371043E-02 | 0.2809504E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 143 | 1 | 13 | 2.471154 | 2.472162 | 29 |
| 2 | 85 | 1 | 24 | 1.920827 | 1.921242 | 23 |
| 3 | 180 | 1 | 26 | 1.928682 | 1.929042 | 23 |
| 4 | 144 | 1 | 33 | 1.941980 | 1.942652 | 27 |
| 5 | 89 | 1 | 39 | 1.944562 | 1.945199 | 23 |
| 6 | 87 | 1 | 41 | 1.722626 | 1.722628 | 20 |
| 7 | 169 | 2 | 14 | 2.471128 | 2.472138 | 29 |
| 8 | 142 | 2 | 21 | 1.920928 | 1.921346 | 23 |
| 9 | 174 | 2 | 28 | 1.928640 | 1.929001 | 23 |
| 10 | 113 | 2 | 36 | 1.942013 | 1.942647 | 23 |
| 11 | 84 | 2 | 37 | 1.944450 | 1.945088 | 23 |
| 12 | 83 | 2 | 42 | 1.722624 | 1.722625 | 21 |
| 13 | 122 | 3 | 15 | 2.456435 | 2.457493 | 29 |
| 14 | 77 | 3 | 23 | 1.932443 | 1.932820 | 23 |
| 15 | 156 | 3 | 25 | 1.937260 | 1.937682 | 26 |
| 16 | 124 | 3 | 34 | 1.930060 | 1.930675 | 23 |
| 17 | 179 | 3 | 40 | 1.938664 | 1.939287 | 23 |
| 18 | 157 | 3 | 43 | 1.722890 | 1.722894 | 22 |
| 19 | 155 | 4 | 16 | 2.456382 | 2.457444 | 29 |
| 20 | 123 | 4 | 22 | 1.932437 | 1.932861 | 26 |
| 21 | 178 | 4 | 27 | 1.937205 | 1.937582 | 23 |
| 22 | 79 | 4 | 35 | 1.930129 | 1.930742 | 23 |
| 23 | 141 | 4 | 38 | 1.938654 | 1.939275 | 23 |
| 24 | 158 | 4 | 44 | 1.722884 | 1.722890 | 24 |
| 25 | 132 | 5 | 13 | 2.472648 | 2.473657 | 29 |
| 26 | 134 | 5 | 18 | 1.932152 | 1.932610 | 25 |
| 27 | 126 | 5 | 28 | 1.932195 | 1.932565 | 23 |
| 28 | 135 | 5 | 29 | 1.935147 | 1.935774 | 23 |
| 29 | 131 | 5 | 39 | 1.935308 | 1.935932 | 23 |
| 30 | 133 | 5 | 45 | 1.722517 | 1.722520 | 22 |
| 31 | 120 | 6 | 15 | 2.455991 | 2.457048 | 29 |
| 32 | 101 | 6 | 20 | 1.929269 | 1.929642 | 23 |
| 33 | 95 | 6 | 27 | 1.925256 | 1.925630 | 23 |
| 34 | 103 | 6 | 31 | 1.943146 | 1.943771 | 23 |
| 35 | 147 | 6 | 40 | 1.941570 | 1.942242 | 27 |
| 36 | 148 | 6 | 46 | 1.722967 | 1.722973 | 24 |
| 37 | 153 | 7 | 16 | 2.456014 | 2.457067 | 29 |
| 38 | 108 | 7 | 19 | 1.929236 | 1.929659 | 26 |
| 39 | 136 | 7 | 25 | 1.925212 | 1.925587 | 23 |
| 40 | 109 | 7 | 32 | 1.943219 | 1.943886 | 26 |
| 41 | 165 | 7 | 38 | 1.941596 | 1.942228 | 23 |
| 42 | 54 | 7 | 47 | 1.722971 | 1.722973 | 20 |
| 43 | 111 | 8 | 14 | 2.472638 | 2.473649 | 29 |
| 44 | 57 | 8 | 17 | 1.932107 | 1.932519 | 23 |
| 45 | 139 | 8 | 26 | 1.932179 | 1.932550 | 23 |
| 46 | 56 | 8 | 30 | 1.935156 | 1.935785 | 23 |
| 47 | 138 | 8 | 37 | 1.935374 | 1.935999 | 23 |
| 48 | 137 | 8 | 48 | 1.722515 | 1.722516 | 21 |
| 49 | 170 | 9 | 14 | 2.464057 | 2.465085 | 29 |
| 50 | 163 | 9 | 19 | 1.930678 | 1.931058 | 23 |
| 51 | 71 | 9 | 23 | 1.926448 | 1.926871 | 25 |
| 52 | 150 | 9 | 30 | 1.943795 | 1.944472 | 26 |
| 53 | 112 | 9 | 36 | 1.937135 | 1.937766 | 23 |
| 54 | 105 | 9 | 49 | 1.722353 | 1.722354 | 21 |
| 55 | 69 | 10 | 16 | 2.488003 | 2.488974 | 29 |
| 56 | 151 | 10 | 17 | 1.931730 | 1.932281 | 26 |
| 57 | 106 | 10 | 24 | 1.944180 | 1.944720 | 23 |
| 58 | 164 | 10 | 32 | 1.942886 | 1.943706 | 23 |
| 59 | 74 | 10 | 35 | 1.955686 | 1.956525 | 26 |
| 60 | 152 | 10 | 50 | 1.712067 | 1.712076 | 22 |
| 61 | 149 | 11 | 13 | 2.464046 | 2.465075 | 29 |
| 62 | 176 | 11 | 20 | 1.930625 | 1.931002 | 23 |
| 63 | 161 | 11 | 22 | 1.926462 | 1.926886 | 27 |
| 64 | 171 | 11 | 29 | 1.943772 | 1.944449 | 26 |
| 65 | 166 | 11 | 33 | 1.937173 | 1.937801 | 23 |
| 66 | 173 | 11 | 51 | 1.722357 | 1.722361 | 22 |
| 67 | 160 | 12 | 15 | 2.488002 | 2.488973 | 29 |
| 68 | 168 | 12 | 18 | 1.931691 | 1.932231 | 23 |
| 69 | 167 | 12 | 21 | 1.944069 | 1.944611 | 23 |
| 70 | 97 | 12 | 31 | 1.942934 | 1.943754 | 23 |
| 71 | 177 | 12 | 34 | 1.955769 | 1.956603 | 23 |
| 72 | 172 | 12 | 52 | 1.712072 | 1.712079 | 20 |
| 73 | 181 | 13 | 53 | 1.557791 | 1.557794 | 20 |
| 74 | 118 | 14 | 53 | 1.557799 | 1.557801 | 21 |
| 75 | 159 | 15 | 53 | 1.554502 | 1.554513 | 23 |
| 76 | 175 | 16 | 53 | 1.554508 | 1.554519 | 21 |
Timing
| Factor | |
|---|---|
| Cpu | 51583.24 |
| System | 394.37 |
| Elapsed | 52844.18 |
Report data
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