GENERAL INFO
| Title: | /PW P01W11O39-0H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115465 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | O39PW11 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | C(S) |
| Temperature | 298.150000 K |
| Pressure | 1.000000 atm |
MOLECULAR INFO
| Charge: | -7 |
| 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 | 0.53 |
| System | 0.04 |
| Elapsed | 0.61 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.42 |
| System | 0.02 |
| Elapsed | 0.47 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.18 |
| System | 0.04 |
| Elapsed | 1.26 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -384.9815 | eV |
| Kinetic Energy | 403.7010 | eV |
| Coulomb (Steric+OrbInt) Energy | -13.2197 | eV |
| XC Energy | -406.2111 | eV |
| Solvation | -58.4417 | eV |
| Total Bonding Energy | -459.1530 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000063391 |
| Orthogonalized Fragments: | 0.00048047355719 |
| SCF: | 0.00035425568908 |
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 |
|---|---|---|---|
| 1.77525051 | 3.10588684 | 0.00000000 | 3.57743587 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -21.60273709 | -1.83496801 | 0.00000000 | 13.13282230 | -0.00000000 | 8.46991478 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 3.660567 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 49.518 | 41.741 | 226.574 | 317.833 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 120.546 | 122.323 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 211.321 | 217.283 | |
| G (kJ.mol-1 // kcal.mol-1) | -44183.7 // -10560.2 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| W | 0.104898 | 0.001107 | 3.542461 |
| W | 0.104898 | 0.001107 | -3.542461 |
| W | -0.099359 | 3.605419 | 0.000000 |
| W | 2.526594 | -1.853819 | 1.841704 |
| W | 2.593016 | 1.753491 | -1.876804 |
| W | -2.565867 | 1.839578 | -1.723719 |
| W | -2.516412 | -2.040033 | 1.711293 |
| W | -2.516412 | -2.040033 | -1.711293 |
| W | -2.565867 | 1.839578 | 1.723719 |
| W | 2.593016 | 1.753491 | 1.876804 |
| W | 2.526594 | -1.853819 | -1.841704 |
| P | -0.081566 | -0.088084 | 0.000000 |
| O | 0.848473 | -0.094792 | 1.264588 |
| O | -1.028688 | -1.312770 | 0.000000 |
| O | 0.848473 | -0.094792 | -1.264588 |
| O | -0.903734 | 1.256973 | 0.000000 |
| O | -3.025593 | 0.079173 | 1.613148 |
| O | 3.066892 | -1.601516 | 0.000000 |
| O | -3.025593 | 0.079173 | -1.613148 |
| O | 3.074940 | 1.762819 | 0.000000 |
| O | 1.412971 | -3.164442 | -1.520291 |
| O | 1.166140 | 2.968188 | 1.305891 |
| O | -1.165033 | -1.288373 | -2.935026 |
| O | -1.149060 | 1.357459 | 2.958015 |
| O | -1.149060 | 1.357459 | -2.958015 |
| O | -1.165033 | -1.288373 | 2.935026 |
| O | 1.166140 | 2.968188 | -1.305891 |
| O | 1.412971 | -3.164442 | 1.520291 |
| O | 3.394505 | 0.104319 | 2.102050 |
| O | -3.442232 | -2.143293 | 0.000000 |
| O | 3.394505 | 0.104319 | -2.102050 |
| O | -3.394251 | 2.234471 | 0.000000 |
| O | 1.474887 | 1.389987 | 3.427985 |
| O | 1.540611 | -1.279205 | -3.469596 |
| O | -1.467364 | 3.475782 | 1.338150 |
| O | -1.801637 | -3.642091 | -1.667376 |
| O | -1.801637 | -3.642091 | 1.667376 |
| O | -1.467364 | 3.475782 | -1.338150 |
| O | 1.540611 | -1.279205 | 3.469596 |
| O | 1.474887 | 1.389987 | -3.427985 |
| O | -0.191923 | 0.009629 | 5.261218 |
| O | 3.916844 | -2.669875 | -2.541203 |
| O | -0.191923 | 0.009629 | -5.261218 |
| O | 0.216267 | 5.323240 | 0.000000 |
| O | 3.916844 | -2.669875 | 2.541203 |
| O | 3.760669 | 2.860893 | -2.552200 |
| O | -3.756302 | 2.525685 | -2.807306 |
| O | -3.874978 | -2.288874 | 2.799810 |
| O | -3.874978 | -2.288874 | -2.799810 |
| O | -3.756302 | 2.525685 | 2.807306 |
| O | 3.760669 | 2.860893 | 2.552200 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 51 |
| 3,-1 | 73 |
| 3,+1 | 35 |
| 3,+3 | 12 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 0.104898 | 0.001107 | 3.542461 | 0.4361414E+07 |
| 2 | 0.104898 | 0.001107 | -3.542461 | 0.4361414E+07 |
| 3 | -0.099359 | 3.605419 | 0.000000 | 0.4361415E+07 |
| 4 | 2.526594 | -1.853819 | 1.841704 | 0.4361415E+07 |
| 5 | 2.593016 | 1.753491 | -1.876804 | 0.4361415E+07 |
| 6 | -2.565867 | 1.839578 | -1.723719 | 0.4361415E+07 |
| 7 | -2.516412 | -2.040033 | 1.711293 | 0.4361415E+07 |
| 8 | -2.516412 | -2.040033 | -1.711293 | 0.4361415E+07 |
| 9 | -2.565867 | 1.839578 | 1.723719 | 0.4361415E+07 |
| 10 | 2.593016 | 1.753491 | 1.876804 | 0.4361415E+07 |
| 11 | 2.526594 | -1.853819 | -1.841704 | 0.4361415E+07 |
| 12 | -0.081566 | -0.088084 | 0.000000 | 0.2439571E+04 |
| 13 | 0.848473 | -0.094792 | 1.264588 | 0.3187891E+03 |
| 14 | -1.028688 | -1.312770 | 0.000000 | 0.3187753E+03 |
| 15 | 0.848473 | -0.094792 | -1.264588 | 0.3187892E+03 |
| 16 | -0.903734 | 1.256973 | 0.000000 | 0.3187766E+03 |
| 17 | -3.025593 | 0.079173 | 1.613148 | 0.3190039E+03 |
| 18 | 3.066892 | -1.601516 | 0.000000 | 0.3188100E+03 |
| 19 | -3.025593 | 0.079173 | -1.613148 | 0.3190039E+03 |
| 20 | 3.074940 | 1.762819 | 0.000000 | 0.3188437E+03 |
| 21 | 1.412971 | -3.164442 | -1.520291 | 0.3193257E+03 |
| 22 | 1.166140 | 2.968188 | 1.305891 | 0.3188678E+03 |
| 23 | -1.165033 | -1.288373 | -2.935026 | 0.3188319E+03 |
| 24 | -1.149060 | 1.357459 | 2.958015 | 0.3188589E+03 |
| 25 | -1.149060 | 1.357459 | -2.958015 | 0.3188589E+03 |
| 26 | -1.165033 | -1.288373 | 2.935026 | 0.3188319E+03 |
| 27 | 1.166140 | 2.968188 | -1.305891 | 0.3188678E+03 |
| 28 | 1.412971 | -3.164442 | 1.520291 | 0.3193257E+03 |
| 29 | 3.394505 | 0.104319 | 2.102050 | 0.3190113E+03 |
| 30 | -3.442232 | -2.143293 | 0.000000 | 0.3188792E+03 |
| 31 | 3.394505 | 0.104319 | -2.102050 | 0.3190113E+03 |
| 32 | -3.394251 | 2.234471 | 0.000000 | 0.3189186E+03 |
| 33 | 1.474887 | 1.389987 | 3.427985 | 0.3189169E+03 |
| 34 | 1.540611 | -1.279205 | -3.469596 | 0.3189137E+03 |
| 35 | -1.467364 | 3.475782 | 1.338150 | 0.3189386E+03 |
| 36 | -1.801637 | -3.642091 | -1.667376 | 0.3192680E+03 |
| 37 | -1.801637 | -3.642091 | 1.667376 | 0.3192680E+03 |
| 38 | -1.467364 | 3.475782 | -1.338150 | 0.3189386E+03 |
| 39 | 1.540611 | -1.279205 | 3.469596 | 0.3189137E+03 |
| 40 | 1.474887 | 1.389987 | -3.427985 | 0.3189169E+03 |
| 41 | -0.191923 | 0.009629 | 5.261218 | 0.3192875E+03 |
| 42 | 3.916844 | -2.669875 | -2.541203 | 0.3192284E+03 |
| 43 | -0.191923 | 0.009629 | -5.261218 | 0.3192875E+03 |
| 44 | 0.216267 | 5.323240 | 0.000000 | 0.3192676E+03 |
| 45 | 3.916844 | -2.669875 | 2.541203 | 0.3192284E+03 |
| 46 | 3.760669 | 2.860893 | -2.552200 | 0.3192749E+03 |
| 47 | -3.756302 | 2.525685 | -2.807306 | 0.3192586E+03 |
| 48 | -3.874978 | -2.288874 | 2.799810 | 0.3192276E+03 |
| 49 | -3.874978 | -2.288874 | -2.799810 | 0.3192276E+03 |
| 50 | -3.756302 | 2.525685 | 2.807306 | 0.3192586E+03 |
| 51 | 3.760669 | 2.860893 | 2.552200 | 0.3192748E+03 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 52 | -1.797150 | -1.629381 | -2.348246 | 0.1284296E+00 | 0.5356723E+00 | 0.9118442E+00 | 0.4205550E+01 | 0.1467542E-01 | 0.1831452E+00 | -0.2323724E+00 | -0.4922716E-01 |
| 53 | -3.250478 | -2.173758 | -2.298462 | 0.2308191E+00 | 0.8507126E+00 | 0.2872448E+01 | 0.7035310E+01 | 0.2141361E-01 | 0.3911616E+00 | -0.5696450E+00 | -0.1784834E+00 |
| 54 | -2.990323 | -2.087237 | -0.793889 | 0.1408295E+00 | 0.5434193E+00 | 0.1034780E+01 | 0.4833935E+01 | 0.3944602E-01 | 0.2000221E+00 | -0.2641894E+00 | -0.6416728E-01 |
| 55 | -2.990323 | -2.087237 | 0.793889 | 0.1408295E+00 | 0.5434193E+00 | 0.1034780E+01 | 0.4833935E+01 | 0.3944602E-01 | 0.2000221E+00 | -0.2641894E+00 | -0.6416728E-01 |
| 56 | -3.250478 | -2.173758 | 2.298462 | 0.2308191E+00 | 0.8507126E+00 | 0.2872448E+01 | 0.7035310E+01 | 0.2141361E-01 | 0.3911616E+00 | -0.5696450E+00 | -0.1784834E+00 |
| 57 | -1.797150 | -1.629381 | 2.348246 | 0.1284296E+00 | 0.5356723E+00 | 0.9118442E+00 | 0.4205550E+01 | 0.1467542E-01 | 0.1831452E+00 | -0.2323724E+00 | -0.4922716E-01 |
| 59 | -2.770239 | -0.923113 | -1.655170 | 0.7689832E-01 | 0.3234033E+00 | 0.2931969E+00 | 0.2962990E+01 | 0.5112069E-02 | 0.9382723E-01 | -0.1068037E+00 | -0.1297642E-01 |
| 61 | -2.770239 | -0.923113 | 1.655170 | 0.7689832E-01 | 0.3234033E+00 | 0.2931969E+00 | 0.2962990E+01 | 0.5112069E-02 | 0.9382723E-01 | -0.1068037E+00 | -0.1297642E-01 |
| 63 | -1.737790 | -1.634596 | -0.840940 | 0.4762960E-01 | 0.1895695E+00 | 0.9157384E-01 | 0.2274955E+01 | 0.1792014E-01 | 0.4956417E-01 | -0.5173597E-01 | -0.2171798E-02 |
| 66 | -1.737790 | -1.634596 | 0.840940 | 0.4762960E-01 | 0.1895695E+00 | 0.9157384E-01 | 0.2274955E+01 | 0.1792014E-01 | 0.4956417E-01 | -0.5173597E-01 | -0.2171798E-02 |
| 70 | -1.702706 | 1.518588 | -0.845032 | 0.4016962E-01 | 0.1562099E+00 | 0.5796297E-01 | 0.2078425E+01 | 0.2151131E-01 | 0.3956291E-01 | -0.4007335E-01 | -0.5104454E-03 |
| 71 | -1.702706 | 1.518588 | 0.845032 | 0.4016962E-01 | 0.1562099E+00 | 0.5796297E-01 | 0.2078425E+01 | 0.2151131E-01 | 0.3956291E-01 | -0.4007335E-01 | -0.5104454E-03 |
| 73 | -1.807402 | 1.573760 | 2.369068 | 0.1403802E+00 | 0.5820330E+00 | 0.1095929E+01 | 0.4489267E+01 | 0.1001343E-01 | 0.2058764E+00 | -0.2662445E+00 | -0.6036814E-01 |
| 74 | -1.807402 | 1.573760 | -2.369068 | 0.1403802E+00 | 0.5820330E+00 | 0.1095929E+01 | 0.4489267E+01 | 0.1001343E-01 | 0.2058764E+00 | -0.2662445E+00 | -0.6036814E-01 |
| 81 | -0.573146 | -0.677513 | -3.203898 | 0.1507722E+00 | 0.6408214E+00 | 0.1299729E+01 | 0.4592806E+01 | 0.2156508E-01 | 0.2294356E+00 | -0.2986658E+00 | -0.6923022E-01 |
| 82 | -0.189745 | -3.368429 | 1.588860 | 0.4489050E-02 | 0.1716868E-01 | 0.5469307E-03 | 0.4903058E+00 | 0.1321601E+00 | 0.3212193E-02 | -0.2132215E-02 | 0.1079977E-02 |
| 85 | -0.189745 | -3.368429 | -1.588860 | 0.4489050E-02 | 0.1716868E-01 | 0.5469307E-03 | 0.4903058E+00 | 0.1321601E+00 | 0.3212193E-02 | -0.2132215E-02 | 0.1079977E-02 |
| 86 | -0.573146 | -0.677513 | 3.203898 | 0.1507722E+00 | 0.6408214E+00 | 0.1299729E+01 | 0.4592806E+01 | 0.2156508E-01 | 0.2294356E+00 | -0.2986658E+00 | -0.6923022E-01 |
| 92 | 0.869890 | -0.676600 | -3.482747 | 0.1488401E+00 | 0.5966118E+00 | 0.1193534E+01 | 0.4828227E+01 | 0.5940976E-01 | 0.2194594E+00 | -0.2897658E+00 | -0.7030641E-01 |
| 93 | 0.462561 | -0.046455 | -2.353468 | 0.4664921E-01 | 0.1851772E+00 | 0.8519178E-01 | 0.2249569E+01 | 0.1150002E-01 | 0.4821991E-01 | -0.5014552E-01 | -0.1925606E-02 |
| 95 | 0.291951 | -0.091322 | -0.512903 | 0.1974734E+00 | 0.6609045E+00 | 0.2071815E+01 | 0.6982144E+01 | 0.4598882E-02 | 0.3024229E+00 | -0.4396196E+00 | -0.1371967E+00 |
| 98 | 0.291951 | -0.091322 | 0.512903 | 0.1974734E+00 | 0.6609045E+00 | 0.2071815E+01 | 0.6982144E+01 | 0.4598882E-02 | 0.3024229E+00 | -0.4396196E+00 | -0.1371967E+00 |
| 100 | 0.462561 | -0.046455 | 2.353468 | 0.4664921E-01 | 0.1851772E+00 | 0.8519178E-01 | 0.2249569E+01 | 0.1150002E-01 | 0.4821991E-01 | -0.5014552E-01 | -0.1925606E-02 |
| 101 | 0.869890 | -0.676600 | 3.482747 | 0.1488401E+00 | 0.5966118E+00 | 0.1193534E+01 | 0.4828227E+01 | 0.5940976E-01 | 0.2194594E+00 | -0.2897658E+00 | -0.7030641E-01 |
| 105 | 0.833614 | 0.734126 | -3.461013 | 0.1383606E+00 | 0.5500967E+00 | 0.1012242E+01 | 0.4636550E+01 | 0.3540472E-01 | 0.1979557E+00 | -0.2583873E+00 | -0.6043156E-01 |
| 108 | 0.833614 | 0.734126 | 3.461013 | 0.1383606E+00 | 0.5500967E+00 | 0.1012242E+01 | 0.4636550E+01 | 0.3540472E-01 | 0.1979557E+00 | -0.2583873E+00 | -0.6043156E-01 |
| 115 | 3.224619 | 2.351870 | -2.242426 | 0.2390991E+00 | 0.8554369E+00 | 0.3025286E+01 | 0.7419735E+01 | 0.6726487E-02 | 0.4070359E+00 | -0.6002127E+00 | -0.1931767E+00 |
| 116 | 3.224619 | 2.351870 | 2.242426 | 0.2390991E+00 | 0.8554369E+00 | 0.3025286E+01 | 0.7419735E+01 | 0.6726487E-02 | 0.4070359E+00 | -0.6002127E+00 | -0.1931767E+00 |
| 121 | -0.054688 | 0.005630 | -4.471072 | 0.2394324E+00 | 0.8812339E+00 | 0.3100401E+01 | 0.7219272E+01 | 0.1286660E-02 | 0.4119501E+00 | -0.6035918E+00 | -0.1916417E+00 |
| 122 | -0.054688 | 0.005630 | 4.471072 | 0.2394324E+00 | 0.8812339E+00 | 0.3100401E+01 | 0.7219272E+01 | 0.1286660E-02 | 0.4119501E+00 | -0.6035918E+00 | -0.1916417E+00 |
| 123 | -0.563637 | 0.713556 | -3.215792 | 0.1412378E+00 | 0.5900671E+00 | 0.1110931E+01 | 0.4473320E+01 | 0.9916746E-02 | 0.2083261E+00 | -0.2691355E+00 | -0.6080935E-01 |
| 124 | -0.413524 | 0.455201 | 0.000000 | 0.1945625E+00 | 0.6371357E+00 | 0.1951490E+01 | 0.7065560E+01 | 0.4207248E-02 | 0.2937609E+00 | -0.4282380E+00 | -0.1344770E+00 |
| 126 | -0.563637 | 0.713556 | 3.215792 | 0.1412378E+00 | 0.5900671E+00 | 0.1110931E+01 | 0.4473320E+01 | 0.9916746E-02 | 0.2083261E+00 | -0.2691355E+00 | -0.6080935E-01 |
| 127 | 0.575009 | 3.251649 | -0.686748 | 0.1450957E+00 | 0.6066581E+00 | 0.1183266E+01 | 0.4550862E+01 | 0.1366817E-01 | 0.2161437E+00 | -0.2806229E+00 | -0.6447920E-01 |
| 128 | 0.575009 | 3.251649 | 0.686748 | 0.1450957E+00 | 0.6066581E+00 | 0.1183266E+01 | 0.4550862E+01 | 0.1366817E-01 | 0.2161437E+00 | -0.2806229E+00 | -0.6447920E-01 |
| 129 | 1.494798 | -3.072229 | 0.000000 | 0.7249433E-02 | 0.2984156E-01 | 0.1478491E-02 | 0.6270445E+00 | 0.7389638E+00 | 0.5753259E-02 | -0.4046129E-02 | 0.1707131E-02 |
| 130 | 1.655341 | -0.958666 | -1.523853 | 0.3675111E-01 | 0.1406576E+00 | 0.4679433E-01 | 0.1990218E+01 | 0.3405299E-01 | 0.3510707E-01 | -0.3504974E-01 | 0.5732992E-04 |
| 131 | 1.655341 | -0.958666 | 1.523853 | 0.3675111E-01 | 0.1406576E+00 | 0.4679433E-01 | 0.1990218E+01 | 0.3405299E-01 | 0.3510707E-01 | -0.3504974E-01 | 0.5733015E-04 |
| 132 | 1.997003 | -1.534199 | 2.692022 | 0.1274909E+00 | 0.4948666E+00 | 0.8358935E+00 | 0.4497008E+01 | 0.2251811E-01 | 0.1752035E+00 | -0.2266905E+00 | -0.5148690E-01 |
| 133 | 1.691835 | 0.807084 | -1.552394 | 0.2870306E-01 | 0.1070721E+00 | 0.2398045E-01 | 0.1731744E+01 | 0.6563122E-01 | 0.2557125E-01 | -0.2437447E-01 | 0.1196781E-02 |
| 134 | 1.691835 | 0.807084 | 1.552394 | 0.2870306E-01 | 0.1070721E+00 | 0.2398045E-01 | 0.1731744E+01 | 0.6563122E-01 | 0.2557125E-01 | -0.2437447E-01 | 0.1196781E-02 |
| 135 | -2.988366 | 2.043226 | -0.800232 | 0.1391119E+00 | 0.5496435E+00 | 0.1021437E+01 | 0.4682445E+01 | 0.3461667E-01 | 0.1988437E+00 | -0.2602766E+00 | -0.6143285E-01 |
| 136 | -2.988366 | 2.043226 | 0.800232 | 0.1391119E+00 | 0.5496435E+00 | 0.1021437E+01 | 0.4682445E+01 | 0.3461667E-01 | 0.1988437E+00 | -0.2602766E+00 | -0.6143285E-01 |
| 137 | -3.209127 | 2.210320 | -2.308696 | 0.2360455E+00 | 0.8615154E+00 | 0.2984329E+01 | 0.7211234E+01 | 0.7441320E-02 | 0.4024438E+00 | -0.5895087E+00 | -0.1870649E+00 |
| 138 | -3.209127 | 2.210320 | 2.308696 | 0.2360455E+00 | 0.8615154E+00 | 0.2984329E+01 | 0.7211234E+01 | 0.7441320E-02 | 0.4024438E+00 | -0.5895087E+00 | -0.1870649E+00 |
| 139 | -0.492157 | 2.383893 | 0.000000 | 0.3805183E-01 | 0.1494117E+00 | 0.5148319E-01 | 0.1985430E+01 | 0.1380771E-01 | 0.3726221E-01 | -0.3717151E-01 | 0.9070361E-04 |
| 143 | 1.923468 | -2.560731 | -1.668659 | 0.2361376E+00 | 0.9068272E+00 | 0.3111337E+01 | 0.6855362E+01 | 0.1486306E-01 | 0.4101641E+00 | -0.5936213E+00 | -0.1834573E+00 |
| 144 | 1.923468 | -2.560731 | 1.668659 | 0.2361376E+00 | 0.9068273E+00 | 0.3111338E+01 | 0.6855361E+01 | 0.1486306E-01 | 0.4101641E+00 | -0.5936213E+00 | -0.1834573E+00 |
| 145 | 1.997003 | -1.534199 | -2.692022 | 0.1274909E+00 | 0.4948666E+00 | 0.8358935E+00 | 0.4497008E+01 | 0.2251811E-01 | 0.1752035E+00 | -0.2266905E+00 | -0.5148690E-01 |
| 146 | 2.798079 | -1.719989 | 0.858570 | 0.1416317E+00 | 0.5804692E+00 | 0.1106234E+01 | 0.4568444E+01 | 0.7632992E-02 | 0.2072382E+00 | -0.2693592E+00 | -0.6212095E-01 |
| 147 | 2.798079 | -1.719989 | -0.858570 | 0.1416317E+00 | 0.5804692E+00 | 0.1106234E+01 | 0.4568444E+01 | 0.7632992E-02 | 0.2072382E+00 | -0.2693592E+00 | -0.6212095E-01 |
| 148 | 2.967430 | -0.817181 | -1.971340 | 0.8367260E-01 | 0.3402538E+00 | 0.3385698E+00 | 0.3241770E+01 | 0.2316856E-02 | 0.1026683E+00 | -0.1202732E+00 | -0.1760488E-01 |
| 149 | 2.967430 | -0.817181 | 1.971340 | 0.8367260E-01 | 0.3402538E+00 | 0.3385698E+00 | 0.3241770E+01 | 0.2316856E-02 | 0.1026683E+00 | -0.1202732E+00 | -0.1760488E-01 |
| 150 | 3.007546 | 0.862458 | -1.991161 | 0.1824414E+00 | 0.7175201E+00 | 0.1827891E+01 | 0.5636180E+01 | 0.4484916E-01 | 0.2880897E+00 | -0.3967994E+00 | -0.1087097E+00 |
| 151 | 3.007546 | 0.862458 | 1.991161 | 0.1824414E+00 | 0.7175201E+00 | 0.1827891E+01 | 0.5636180E+01 | 0.4484916E-01 | 0.2880897E+00 | -0.3967994E+00 | -0.1087097E+00 |
| 152 | 2.832142 | 1.756751 | -0.875096 | 0.1405796E+00 | 0.5890774E+00 | 0.1107214E+01 | 0.4446089E+01 | 0.1421333E-01 | 0.2073083E+00 | -0.2673473E+00 | -0.6003899E-01 |
| 153 | -2.797989 | 0.890804 | 1.661515 | 0.1911528E+00 | 0.7805308E+00 | 0.2085784E+01 | 0.5600036E+01 | 0.2195141E-01 | 0.3122135E+00 | -0.4292943E+00 | -0.1170808E+00 |
| 154 | -2.797989 | 0.890804 | -1.661515 | 0.1911528E+00 | 0.7805308E+00 | 0.2085784E+01 | 0.5600036E+01 | 0.2195141E-01 | 0.3122135E+00 | -0.4292943E+00 | -0.1170808E+00 |
| 155 | -2.128878 | -2.904068 | -1.687043 | 0.2324231E+00 | 0.8946446E+00 | 0.3005202E+01 | 0.6767499E+01 | 0.1231062E-01 | 0.4013785E+00 | -0.5790959E+00 | -0.1777174E+00 |
| 156 | -2.128878 | -2.904068 | 1.687043 | 0.2324231E+00 | 0.8946446E+00 | 0.3005202E+01 | 0.6767499E+01 | 0.1231062E-01 | 0.4013785E+00 | -0.5790959E+00 | -0.1777174E+00 |
| 158 | -0.828192 | 3.516986 | -0.708934 | 0.1522320E+00 | 0.6020373E+00 | 0.1242267E+01 | 0.4967828E+01 | 0.3819062E-01 | 0.2249570E+00 | -0.2994046E+00 | -0.7444764E-01 |
| 159 | -0.828192 | 3.516986 | 0.708934 | 0.1522320E+00 | 0.6020373E+00 | 0.1242267E+01 | 0.4967828E+01 | 0.3819062E-01 | 0.2249570E+00 | -0.2994046E+00 | -0.7444764E-01 |
| 160 | 1.830639 | 2.387662 | -1.561484 | 0.1336393E+00 | 0.5646524E+00 | 0.9952862E+00 | 0.4263066E+01 | 0.1016468E-01 | 0.1944067E+00 | -0.2476502E+00 | -0.5324358E-01 |
| 161 | 1.830639 | 2.387662 | 1.561484 | 0.1336393E+00 | 0.5646524E+00 | 0.9952862E+00 | 0.4263066E+01 | 0.1016468E-01 | 0.1944067E+00 | -0.2476502E+00 | -0.5324358E-01 |
| 162 | 1.987355 | 1.549450 | 2.688359 | 0.1411092E+00 | 0.5579162E+00 | 0.1054736E+01 | 0.4723929E+01 | 0.2734085E-01 | 0.2028009E+00 | -0.2661227E+00 | -0.6332183E-01 |
| 163 | 1.987355 | 1.549450 | -2.688359 | 0.1411092E+00 | 0.5579162E+00 | 0.1054736E+01 | 0.4723929E+01 | 0.2734085E-01 | 0.2028009E+00 | -0.2661227E+00 | -0.6332183E-01 |
| 164 | -1.973121 | 2.693661 | -1.507385 | 0.1212717E+00 | 0.4860803E+00 | 0.7609492E+00 | 0.4212155E+01 | 0.1529890E-01 | 0.1663236E+00 | -0.2111272E+00 | -0.4480355E-01 |
| 165 | -1.973121 | 2.693661 | 1.507385 | 0.1212717E+00 | 0.4860803E+00 | 0.7609492E+00 | 0.4212155E+01 | 0.1529890E-01 | 0.1663236E+00 | -0.2111272E+00 | -0.4480355E-01 |
| 166 | 3.277437 | -2.294857 | -2.219952 | 0.2315854E+00 | 0.8433657E+00 | 0.2865761E+01 | 0.7135906E+01 | 0.1757351E-01 | 0.3913184E+00 | -0.5717953E+00 | -0.1804770E+00 |
| 167 | 3.277437 | -2.294857 | 2.219952 | 0.2315854E+00 | 0.8433657E+00 | 0.2865761E+01 | 0.7135906E+01 | 0.1757351E-01 | 0.3913184E+00 | -0.5717953E+00 | -0.1804770E+00 |
| 168 | 0.070710 | 4.533708 | 0.000000 | 0.2381073E+00 | 0.8640739E+00 | 0.3030949E+01 | 0.7294859E+01 | 0.9403695E-03 | 0.4066497E+00 | -0.5972809E+00 | -0.1906312E+00 |
| 169 | -0.470318 | -0.581468 | 0.000000 | 0.2061667E+00 | 0.7553095E+00 | 0.2444084E+01 | 0.6564261E+01 | 0.3794420E-01 | 0.3324703E+00 | -0.4761132E+00 | -0.1436429E+00 |
| 170 | 2.832142 | 1.756751 | 0.875096 | 0.1405796E+00 | 0.5890774E+00 | 0.1107214E+01 | 0.4446089E+01 | 0.1421333E-01 | 0.2073083E+00 | -0.2673473E+00 | -0.6003899E-01 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 58 | 1.699671 | 0.771721 | -0.000000 | 0.6386435E-02 | 0.2529272E-01 | 0.4949356E-03 | 0.5989380E+00 | -0.1410506E+01 | 0.4846652E-02 | -0.3370124E-02 | 0.1476528E-02 |
| 60 | -2.975674 | -0.338804 | 0.000000 | 0.5317121E-02 | 0.2172441E-01 | 0.3979388E-03 | 0.5137983E+00 | -0.1460733E+01 | 0.4085818E-02 | -0.2740532E-02 | 0.1345286E-02 |
| 62 | -0.199913 | -2.549418 | -1.937899 | 0.2916311E-02 | 0.1151558E-01 | 0.1149816E-03 | 0.3562192E+00 | -0.1527095E+01 | 0.2090182E-02 | -0.1301470E-02 | 0.7887118E-03 |
| 64 | -2.199865 | -1.731723 | -0.000000 | 0.2857232E-01 | 0.1200818E+00 | 0.2079903E-01 | 0.1532422E+01 | -0.7898955E+01 | 0.2768096E-01 | -0.2534148E-01 | 0.2339482E-02 |
| 67 | -0.199913 | -2.549418 | 1.937899 | 0.2916311E-02 | 0.1151558E-01 | 0.1149816E-03 | 0.3562192E+00 | -0.1527095E+01 | 0.2090182E-02 | -0.1301470E-02 | 0.7887118E-03 |
| 68 | -1.726495 | -0.005240 | -0.747346 | 0.9423775E-02 | 0.3977804E-01 | 0.1306103E-02 | 0.7283577E+00 | -0.1485422E+01 | 0.7836866E-02 | -0.5729223E-02 | 0.2107643E-02 |
| 69 | -1.726495 | -0.005240 | 0.747346 | 0.9423775E-02 | 0.3977804E-01 | 0.1306103E-02 | 0.7283577E+00 | -0.1485422E+01 | 0.7836866E-02 | -0.5729223E-02 | 0.2107643E-02 |
| 72 | -0.557734 | 0.787176 | 1.572039 | 0.8618428E-02 | 0.3574308E-01 | 0.9839402E-03 | 0.6984490E+00 | -0.1406359E+01 | 0.6997376E-02 | -0.5058983E-02 | 0.1938393E-02 |
| 75 | -1.212006 | 2.308814 | -0.684791 | 0.2435427E-01 | 0.9648254E-01 | 0.1304141E-01 | 0.1461469E+01 | -0.5254422E+01 | 0.2195568E-01 | -0.1979073E-01 | 0.2164951E-02 |
| 76 | -1.212006 | 2.308814 | 0.684791 | 0.2435427E-01 | 0.9648254E-01 | 0.1304141E-01 | 0.1461469E+01 | -0.5254422E+01 | 0.2195568E-01 | -0.1979073E-01 | 0.2164951E-02 |
| 79 | 2.107366 | -0.192623 | -1.664293 | 0.2135085E-01 | 0.8247856E-01 | 0.9087120E-02 | 0.1372874E+01 | -0.3780877E+01 | 0.1846446E-01 | -0.1630927E-01 | 0.2155184E-02 |
| 80 | 2.107366 | -0.192623 | 1.664293 | 0.2135085E-01 | 0.8247856E-01 | 0.9087120E-02 | 0.1372874E+01 | -0.3780877E+01 | 0.1846446E-01 | -0.1630927E-01 | 0.2155184E-02 |
| 83 | -0.619768 | -0.853726 | -1.532709 | 0.9446202E-02 | 0.4050594E-01 | 0.1320719E-02 | 0.7181081E+00 | -0.1455754E+01 | 0.7962975E-02 | -0.5799465E-02 | 0.2163510E-02 |
| 84 | -0.619768 | -0.853726 | 1.532709 | 0.9446202E-02 | 0.4050594E-01 | 0.1320719E-02 | 0.7181081E+00 | -0.1455754E+01 | 0.7962975E-02 | -0.5799465E-02 | 0.2163510E-02 |
| 87 | 0.552081 | 1.522457 | 0.848706 | 0.7571930E-02 | 0.3113747E-01 | 0.7537553E-03 | 0.6461612E+00 | -0.1417043E+01 | 0.6027904E-02 | -0.4271441E-02 | 0.1756463E-02 |
| 88 | -0.078898 | 2.175341 | 2.023154 | 0.5399720E-02 | 0.2221355E-01 | 0.6114722E-03 | 0.5155617E+00 | -0.6477789E+01 | 0.4179443E-02 | -0.2805500E-02 | 0.1373943E-02 |
| 89 | 0.552081 | 1.522457 | -0.848706 | 0.7571930E-02 | 0.3113747E-01 | 0.7537553E-03 | 0.6461612E+00 | -0.1417043E+01 | 0.6027904E-02 | -0.4271441E-02 | 0.1756463E-02 |
| 90 | -0.078898 | 2.175341 | -2.023154 | 0.5399720E-02 | 0.2221355E-01 | 0.6114722E-03 | 0.5155617E+00 | -0.6477789E+01 | 0.4179443E-02 | -0.2805500E-02 | 0.1373943E-02 |
| 96 | -2.129064 | 1.702200 | 0.000000 | 0.2419728E-01 | 0.9342444E-01 | 0.1206415E-01 | 0.1493127E+01 | -0.4471759E+01 | 0.2138301E-01 | -0.1940992E-01 | 0.1973097E-02 |
| 97 | 1.674002 | -0.797994 | -0.000000 | 0.8320495E-02 | 0.3540403E-01 | 0.9601410E-03 | 0.6649808E+00 | -0.1401463E+01 | 0.6881629E-02 | -0.4912252E-02 | 0.1969377E-02 |
| 102 | 1.345399 | -0.821364 | -2.200982 | 0.2566320E-01 | 0.9993466E-01 | 0.1318233E-01 | 0.1539625E+01 | -0.3323283E+01 | 0.2306669E-01 | -0.2114972E-01 | 0.1916975E-02 |
| 103 | -0.557734 | 0.787176 | -1.572039 | 0.8618428E-02 | 0.3574308E-01 | 0.9839402E-03 | 0.6984490E+00 | -0.1406359E+01 | 0.6997376E-02 | -0.5058983E-02 | 0.1938393E-02 |
| 104 | 1.345399 | -0.821364 | 2.200982 | 0.2566320E-01 | 0.9993466E-01 | 0.1318233E-01 | 0.1539625E+01 | -0.3323283E+01 | 0.2306669E-01 | -0.2114972E-01 | 0.1916975E-02 |
| 106 | 1.339317 | 0.751703 | -2.163549 | 0.2214671E-01 | 0.8238617E-01 | 0.8584522E-02 | 0.1460857E+01 | -0.2891816E+01 | 0.1874580E-01 | -0.1689505E-01 | 0.1850748E-02 |
| 107 | 1.339317 | 0.751703 | 2.163549 | 0.2214671E-01 | 0.8238617E-01 | 0.8584522E-02 | 0.1460857E+01 | -0.2891816E+01 | 0.1874580E-01 | -0.1689505E-01 | 0.1850748E-02 |
| 110 | 3.011504 | 0.076850 | -0.000000 | 0.4589647E-02 | 0.1856842E-01 | 0.4245788E-03 | 0.4704031E+00 | -0.5624969E+01 | 0.3458681E-02 | -0.2275256E-02 | 0.1183425E-02 |
| 113 | 2.042291 | 0.032744 | -2.843322 | 0.1231519E-01 | 0.5796487E-01 | 0.2108193E-02 | 0.7807586E+00 | -0.1212121E+01 | 0.1154650E-01 | -0.8601786E-02 | 0.2944715E-02 |
| 114 | 2.042291 | 0.032744 | 2.843322 | 0.1231519E-01 | 0.5796487E-01 | 0.2108193E-02 | 0.7807586E+00 | -0.1212121E+01 | 0.1154650E-01 | -0.8601786E-02 | 0.2944715E-02 |
| 117 | -1.763455 | 0.020046 | -2.462705 | 0.1178607E-01 | 0.5765420E-01 | 0.2264785E-02 | 0.7295653E+00 | -0.1285174E+01 | 0.1136164E-01 | -0.8309725E-02 | 0.3051912E-02 |
| 118 | -1.763455 | 0.020046 | 2.462705 | 0.1178607E-01 | 0.5765420E-01 | 0.2264785E-02 | 0.7295653E+00 | -0.1285174E+01 | 0.1136164E-01 | -0.8309725E-02 | 0.3051912E-02 |
| 119 | -0.242786 | -2.557924 | -1.172045 | 0.2760310E-02 | 0.1091492E-01 | 0.8737005E-04 | 0.3429170E+00 | -0.1304417E+01 | 0.1975108E-02 | -0.1221486E-02 | 0.7536218E-03 |
| 120 | -0.242786 | -2.557924 | 1.172045 | 0.2760310E-02 | 0.1091492E-01 | 0.8737005E-04 | 0.3429170E+00 | -0.1304417E+01 | 0.1975108E-02 | -0.1221486E-02 | 0.7536218E-03 |
| 141 | 1.784741 | 2.534915 | 0.000000 | 0.1260059E-01 | 0.6334723E-01 | 0.2666238E-02 | 0.7422273E+00 | -0.1243706E+01 | 0.1251696E-01 | -0.9197106E-02 | 0.3319851E-02 |
| 142 | 1.700887 | -2.849807 | -0.000000 | 0.7053955E-02 | 0.3144337E-01 | 0.1051320E-02 | 0.5685978E+00 | -0.2089440E+01 | 0.5985505E-02 | -0.4110167E-02 | 0.1875338E-02 |
| 157 | -2.007274 | 2.893554 | 0.000000 | 0.1277068E-01 | 0.6022568E-01 | 0.2211391E-02 | 0.7983407E+00 | -0.1183306E+01 | 0.1204097E-01 | -0.9025523E-02 | 0.3015448E-02 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 65 | -2.378441 | -0.030042 | 0.000000 | 0.4910881E-02 | 0.2050167E-01 | 0.2081965E-03 | 0.4768952E+00 | -0.6476201E+00 | 0.3824326E-02 | -0.2523235E-02 | 0.1301091E-02 |
| 77 | -0.186841 | -2.276659 | -1.488907 | 0.2647673E-02 | 0.1058797E-01 | 0.6684585E-04 | 0.3297926E+00 | -0.5619085E+00 | 0.1910155E-02 | -0.1173317E-02 | 0.7368379E-03 |
| 78 | -0.186841 | -2.276659 | 1.488907 | 0.2647673E-02 | 0.1058797E-01 | 0.6684585E-04 | 0.3297926E+00 | -0.5619085E+00 | 0.1910155E-02 | -0.1173317E-02 | 0.7368379E-03 |
| 91 | 0.039879 | 1.611442 | -1.629061 | 0.4356472E-02 | 0.1808724E-01 | 0.1414584E-03 | 0.4427233E+00 | -0.3020074E+00 | 0.3348192E-02 | -0.2174574E-02 | 0.1173618E-02 |
| 94 | -1.150457 | 0.000364 | 1.574470 | 0.5147292E-02 | 0.2134053E-01 | 0.1643217E-03 | 0.4954949E+00 | -0.2929840E+00 | 0.3997344E-02 | -0.2659555E-02 | 0.1337789E-02 |
| 99 | -1.150457 | 0.000364 | -1.574470 | 0.5147292E-02 | 0.2134053E-01 | 0.1643217E-03 | 0.4954949E+00 | -0.2929840E+00 | 0.3997344E-02 | -0.2659555E-02 | 0.1337789E-02 |
| 109 | 1.836642 | 0.013522 | -2.532281 | 0.1169983E-01 | 0.5324442E-01 | 0.1080522E-02 | 0.7803779E+00 | -0.4782441E+00 | 0.1060535E-01 | -0.7899599E-02 | 0.2705753E-02 |
| 111 | 2.335023 | 0.073642 | -0.000000 | 0.3736935E-02 | 0.1542277E-01 | 0.1035054E-03 | 0.4020777E+00 | -0.2683016E+00 | 0.2828844E-02 | -0.1801994E-02 | 0.1026850E-02 |
| 112 | 1.836642 | 0.013522 | 2.532281 | 0.1169983E-01 | 0.5324442E-01 | 0.1080522E-02 | 0.7803779E+00 | -0.4782441E+00 | 0.1060535E-01 | -0.7899599E-02 | 0.2705753E-02 |
| 125 | 0.039879 | 1.611442 | 1.629061 | 0.4356472E-02 | 0.1808724E-01 | 0.1414584E-03 | 0.4427233E+00 | -0.3020074E+00 | 0.3348192E-02 | -0.2174574E-02 | 0.1173618E-02 |
| 140 | 1.132193 | 1.488250 | -0.000000 | 0.4181865E-02 | 0.1691672E-01 | 0.1054922E-03 | 0.4421609E+00 | -0.6493018E-01 | 0.3131116E-02 | -0.2033052E-02 | 0.1098063E-02 |
| 171 | -1.813260 | 2.591306 | -0.000000 | 0.1221002E-01 | 0.5528924E-01 | 0.1148705E-02 | 0.8069253E+00 | -0.5739230E+00 | 0.1107380E-01 | -0.8325294E-02 | 0.2748508E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 100 | 1 | 13 | 2.398084 | 2.399469 | 27 |
| 2 | 126 | 1 | 24 | 1.937441 | 1.937885 | 23 |
| 3 | 86 | 1 | 26 | 1.909047 | 1.909499 | 27 |
| 4 | 108 | 1 | 33 | 1.954217 | 1.954790 | 23 |
| 5 | 101 | 1 | 39 | 1.925041 | 1.925624 | 23 |
| 6 | 122 | 1 | 41 | 1.744219 | 1.744224 | 21 |
| 7 | 98 | 2 | 13 | 1.569777 | 1.569824 | 22 |
| 8 | 169 | 2 | 14 | 1.548192 | 1.548289 | 21 |
| 9 | 95 | 2 | 15 | 1.569777 | 1.569823 | 22 |
| 10 | 124 | 2 | 16 | 1.576432 | 1.576435 | 21 |
| 11 | 93 | 3 | 15 | 2.398084 | 2.399470 | 27 |
| 12 | 81 | 3 | 23 | 1.909047 | 1.909452 | 23 |
| 13 | 123 | 3 | 25 | 1.937441 | 1.937887 | 23 |
| 14 | 92 | 3 | 34 | 1.925041 | 1.925671 | 25 |
| 15 | 105 | 3 | 40 | 1.954217 | 1.954792 | 23 |
| 16 | 121 | 3 | 43 | 1.744219 | 1.744225 | 21 |
| 17 | 139 | 4 | 16 | 2.482382 | 2.483556 | 29 |
| 18 | 128 | 4 | 22 | 1.926890 | 1.927331 | 28 |
| 19 | 127 | 4 | 27 | 1.926890 | 1.927331 | 27 |
| 20 | 159 | 4 | 35 | 1.918043 | 1.918538 | 23 |
| 21 | 158 | 4 | 38 | 1.918043 | 1.918539 | 23 |
| 22 | 168 | 4 | 44 | 1.746576 | 1.746582 | 21 |
| 23 | 131 | 5 | 13 | 2.498665 | 2.499728 | 29 |
| 24 | 146 | 5 | 18 | 1.935833 | 1.936265 | 24 |
| 25 | 144 | 5 | 28 | 1.749627 | 1.749663 | 22 |
| 26 | 149 | 5 | 29 | 2.157627 | 2.158132 | 25 |
| 27 | 132 | 5 | 39 | 1.988058 | 1.988636 | 25 |
| 28 | 167 | 5 | 45 | 1.757282 | 1.757317 | 23 |
| 29 | 133 | 6 | 15 | 2.614266 | 2.615274 | 29 |
| 30 | 152 | 6 | 20 | 1.937713 | 1.938123 | 23 |
| 31 | 160 | 6 | 27 | 1.958930 | 1.959346 | 23 |
| 32 | 150 | 6 | 31 | 1.847400 | 1.847810 | 23 |
| 33 | 163 | 6 | 40 | 1.946409 | 1.946974 | 24 |
| 34 | 115 | 6 | 46 | 1.745255 | 1.745259 | 20 |
| 35 | 70 | 7 | 16 | 2.464412 | 2.465375 | 29 |
| 36 | 154 | 7 | 19 | 1.822799 | 1.823168 | 22 |
| 37 | 74 | 7 | 25 | 1.939914 | 1.940243 | 23 |
| 38 | 135 | 7 | 32 | 1.952785 | 1.953312 | 23 |
| 39 | 164 | 7 | 38 | 2.008117 | 2.008700 | 25 |
| 40 | 137 | 7 | 47 | 1.749868 | 1.749882 | 22 |
| 41 | 66 | 8 | 14 | 2.381335 | 2.383011 | 27 |
| 42 | 61 | 8 | 17 | 2.181727 | 2.182106 | 26 |
| 43 | 57 | 8 | 26 | 1.971989 | 1.972411 | 25 |
| 44 | 55 | 8 | 30 | 1.948417 | 1.949005 | 23 |
| 45 | 156 | 8 | 37 | 1.754828 | 1.754843 | 21 |
| 46 | 56 | 8 | 48 | 1.758549 | 1.758572 | 22 |
| 47 | 63 | 9 | 14 | 2.381335 | 2.383010 | 27 |
| 48 | 59 | 9 | 19 | 2.181727 | 2.182092 | 25 |
| 49 | 52 | 9 | 23 | 1.971989 | 1.972398 | 23 |
| 50 | 54 | 9 | 30 | 1.948417 | 1.949006 | 23 |
| 51 | 155 | 9 | 36 | 1.754828 | 1.754843 | 21 |
| 52 | 53 | 9 | 49 | 1.758549 | 1.758571 | 22 |
| 53 | 71 | 10 | 16 | 2.464412 | 2.465378 | 29 |
| 54 | 153 | 10 | 17 | 1.822799 | 1.823169 | 22 |
| 55 | 73 | 10 | 24 | 1.939914 | 1.940285 | 26 |
| 56 | 136 | 10 | 32 | 1.952785 | 1.953311 | 23 |
| 57 | 165 | 10 | 35 | 2.008117 | 2.008699 | 25 |
| 58 | 138 | 10 | 50 | 1.749868 | 1.749885 | 25 |
| 59 | 134 | 11 | 13 | 2.614266 | 2.615272 | 29 |
| 60 | 170 | 11 | 20 | 1.937713 | 1.938122 | 23 |
| 61 | 161 | 11 | 22 | 1.958930 | 1.959344 | 23 |
| 62 | 151 | 11 | 29 | 1.847400 | 1.847810 | 23 |
| 63 | 162 | 11 | 33 | 1.946409 | 1.946935 | 23 |
| 64 | 116 | 11 | 51 | 1.745255 | 1.745259 | 20 |
| 65 | 130 | 12 | 15 | 2.498665 | 2.499729 | 29 |
| 66 | 147 | 12 | 18 | 1.935833 | 1.936265 | 25 |
| 67 | 143 | 12 | 21 | 1.749627 | 1.749664 | 22 |
| 68 | 148 | 12 | 31 | 2.157627 | 2.158134 | 25 |
| 69 | 145 | 12 | 34 | 1.988058 | 1.988635 | 23 |
| 70 | 166 | 12 | 42 | 1.757282 | 1.757317 | 22 |
| 71 | 129 | 21 | 28 | 3.040582 | 3.054540 | 33 |
| 72 | 85 | 21 | 36 | 3.253227 | 3.254991 | 35 |
| 73 | 82 | 28 | 37 | 3.253227 | 3.254991 | 35 |
Timing
| Factor | |
|---|---|
| Cpu | 22472.97 |
| System | 875.66 |
| Elapsed | 23851.30 |
Report data
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