GENERAL INFO
| Title: | /PMoW P01Mo03W09O40-1H-iso-8 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115143 |
| 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 | 0.02 |
| Elapsed | 0.42 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.58 |
| System | 0.04 |
| Elapsed | 0.65 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.74 |
| System | 0.03 |
| Elapsed | 0.81 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.45 |
| System | 0.03 |
| Elapsed | 0.51 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.31 |
| System | 0.06 |
| Elapsed | 1.41 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -409.3205 | eV |
| Kinetic Energy | 405.4670 | eV |
| Coulomb (Steric+OrbInt) Energy | -73.3238 | eV |
| XC Energy | -376.1477 | eV |
| Solvation | -5.0894 | eV |
| Total Bonding Energy | -458.4143 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000073243 |
| Orthogonalized Fragments: | 0.00047979096137 |
| SCF: | 0.00031604013343 |
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 |
|---|---|---|---|
| -8.64985168 | 6.67265890 | -3.07613233 | 11.34931280 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 16.95336518 | -34.22406986 | 7.36108664 | -2.18782609 | -9.21510283 | -14.76553909 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 4.094632 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 49.454 | 41.674 | 227.165 | 318.293 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 131.530 | 133.308 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 221.214 | 227.176 | |
| G (kJ.mol-1 // kcal.mol-1) | -44067.1 // -10532.3 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| W | 0.096759 | -2.555694 | 2.543181 |
| W | -0.072758 | -2.567607 | -2.531626 |
| W | 0.128209 | 2.537258 | -2.557080 |
| W | -0.090291 | 2.555896 | 2.549830 |
| W | 2.568027 | -2.551776 | 0.107616 |
| W | 2.550981 | 2.543227 | -0.098027 |
| W | -2.510304 | 2.474368 | 0.091216 |
| W | -2.556388 | -2.520303 | -0.100365 |
| W | 2.539691 | -0.089888 | 2.551385 |
| Mo | -2.519473 | -0.136141 | -2.620012 |
| Mo | -2.548649 | 0.077452 | 2.589262 |
| Mo | 2.567749 | 0.080020 | -2.557813 |
| O | 0.875994 | -0.863494 | 0.909364 |
| O | -0.888199 | -0.902801 | -0.914892 |
| O | 0.897286 | 0.911000 | -0.909965 |
| O | -0.929022 | 0.928455 | 0.849656 |
| O | -3.024422 | -1.154284 | 1.172537 |
| O | 3.024114 | -1.187747 | -1.175457 |
| O | -2.994124 | 1.174138 | -1.133911 |
| O | 3.015835 | 1.163941 | 1.165017 |
| O | 1.158226 | -1.174916 | -3.021887 |
| O | 1.167780 | 1.182154 | 3.024832 |
| O | -1.172570 | 1.177130 | -3.016113 |
| O | -1.181445 | -1.182930 | 3.043550 |
| O | -1.149076 | 2.986644 | -1.131572 |
| O | -1.176630 | -2.997818 | 1.166190 |
| O | 1.167675 | 3.017333 | 1.163664 |
| O | 1.181351 | -3.028137 | -1.166106 |
| O | 3.377306 | -1.492455 | 1.497782 |
| O | -3.382028 | -1.469723 | -1.506059 |
| O | 3.381335 | 1.493192 | -1.506682 |
| O | -3.362773 | 1.510308 | 1.493474 |
| O | 1.484703 | -1.491492 | 3.376288 |
| O | 1.493761 | 1.498408 | -3.402933 |
| O | -1.486425 | 1.500709 | 3.379477 |
| O | -1.496037 | -1.518386 | -3.420903 |
| O | -1.504849 | -3.364772 | -1.502687 |
| O | -1.503748 | 3.360317 | 1.474144 |
| O | 1.492254 | -3.378221 | 1.488409 |
| O | 1.507973 | 3.384738 | -1.503287 |
| O | -0.188513 | -3.761495 | 3.734565 |
| O | 0.212588 | -3.770388 | -3.726671 |
| O | -0.195726 | 3.754500 | -3.727566 |
| O | 0.181475 | 3.770434 | 3.734480 |
| O | 3.767437 | -3.749693 | -0.173142 |
| O | 3.754018 | 3.737102 | 0.191660 |
| O | -3.781488 | 3.793361 | -0.195437 |
| O | -3.761470 | -3.714053 | 0.182611 |
| O | -3.732534 | 0.201475 | -3.773403 |
| O | -3.754304 | -0.188789 | 3.768753 |
| O | 3.737478 | 0.196866 | 3.750571 |
| O | 3.751515 | -0.211797 | -3.754376 |
| P | -0.006387 | 0.012814 | -0.022228 |
| H | -4.261786 | 3.915560 | -1.043013 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 54 |
| 3,-1 | 77 |
| 3,+1 | 37 |
| 3,+3 | 14 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 0.096759 | -2.555694 | 2.543181 | 0.4361414E+07 |
| 2 | -0.072758 | -2.567607 | -2.531626 | 0.4361414E+07 |
| 3 | 0.128209 | 2.537258 | -2.557080 | 0.4361414E+07 |
| 4 | -0.090291 | 2.555896 | 2.549830 | 0.4361414E+07 |
| 5 | 2.568027 | -2.551776 | 0.107616 | 0.4361414E+07 |
| 6 | 2.550981 | 2.543227 | -0.098027 | 0.4361414E+07 |
| 7 | -2.510304 | 2.474368 | 0.091216 | 0.4361413E+07 |
| 8 | -2.556388 | -2.520303 | -0.100365 | 0.4361414E+07 |
| 9 | 2.539691 | -0.089888 | 2.551385 | 0.4361414E+07 |
| 10 | -2.519473 | -0.136141 | -2.620012 | 0.1240648E+06 |
| 11 | -2.548649 | 0.077452 | 2.589262 | 0.1240648E+06 |
| 12 | 2.567749 | 0.080020 | -2.557813 | 0.1240648E+06 |
| 13 | 0.875994 | -0.863494 | 0.909364 | 0.3187814E+03 |
| 14 | -0.888199 | -0.902801 | -0.914892 | 0.3187812E+03 |
| 15 | 0.897286 | 0.911000 | -0.909965 | 0.3187805E+03 |
| 16 | -0.929022 | 0.928455 | 0.849656 | 0.3187738E+03 |
| 17 | -3.024422 | -1.154284 | 1.172537 | 0.3189508E+03 |
| 18 | 3.024114 | -1.187747 | -1.175457 | 0.3189485E+03 |
| 19 | -2.994124 | 1.174138 | -1.133911 | 0.3190150E+03 |
| 20 | 3.015835 | 1.163941 | 1.165017 | 0.3188767E+03 |
| 21 | 1.158226 | -1.174916 | -3.021887 | 0.3189507E+03 |
| 22 | 1.167780 | 1.182154 | 3.024832 | 0.3188767E+03 |
| 23 | -1.172570 | 1.177130 | -3.016113 | 0.3189493E+03 |
| 24 | -1.181445 | -1.182930 | 3.043550 | 0.3189573E+03 |
| 25 | -1.149076 | 2.986644 | -1.131572 | 0.3189201E+03 |
| 26 | -1.176630 | -2.997818 | 1.166190 | 0.3188797E+03 |
| 27 | 1.167675 | 3.017333 | 1.163664 | 0.3188760E+03 |
| 28 | 1.181351 | -3.028137 | -1.166106 | 0.3188802E+03 |
| 29 | 3.377306 | -1.492455 | 1.497782 | 0.3189747E+03 |
| 30 | -3.382028 | -1.469723 | -1.506059 | 0.3190523E+03 |
| 31 | 3.381335 | 1.493192 | -1.506682 | 0.3190511E+03 |
| 32 | -3.362773 | 1.510308 | 1.493474 | 0.3190677E+03 |
| 33 | 1.484703 | -1.491492 | 3.376288 | 0.3189765E+03 |
| 34 | 1.493761 | 1.498408 | -3.402933 | 0.3190496E+03 |
| 35 | -1.486425 | 1.500709 | 3.379477 | 0.3190435E+03 |
| 36 | -1.496037 | -1.518386 | -3.420903 | 0.3190702E+03 |
| 37 | -1.504849 | -3.364772 | -1.502687 | 0.3189842E+03 |
| 38 | -1.503748 | 3.360317 | 1.474144 | 0.3190140E+03 |
| 39 | 1.492254 | -3.378221 | 1.488409 | 0.3189742E+03 |
| 40 | 1.507973 | 3.384738 | -1.503287 | 0.3189876E+03 |
| 41 | -0.188513 | -3.761495 | 3.734565 | 0.3194309E+03 |
| 42 | 0.212588 | -3.770388 | -3.726671 | 0.3194316E+03 |
| 43 | -0.195726 | 3.754500 | -3.727566 | 0.3194347E+03 |
| 44 | 0.181475 | 3.770434 | 3.734480 | 0.3194386E+03 |
| 45 | 3.767437 | -3.749693 | -0.173142 | 0.3194337E+03 |
| 46 | 3.754018 | 3.737102 | 0.191660 | 0.3194291E+03 |
| 47 | -3.781488 | 3.793361 | -0.195437 | 0.3186890E+03 |
| 48 | -3.761470 | -3.714053 | 0.182611 | 0.3194293E+03 |
| 49 | -3.732534 | 0.201475 | -3.773403 | 0.3195900E+03 |
| 50 | -3.754304 | -0.188789 | 3.768753 | 0.3195865E+03 |
| 51 | 3.737478 | 0.196866 | 3.750571 | 0.3194296E+03 |
| 52 | 3.751515 | -0.211797 | -3.754376 | 0.3195817E+03 |
| 53 | -0.006387 | 0.012814 | -0.022228 | 0.2439504E+04 |
| 54 | -4.261786 | 3.915560 | -1.043013 | 0.4425348E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 55 | -3.192386 | 3.165902 | -0.093091 | 0.1771226E+00 | 0.6873404E+00 | 0.1728997E+01 | 0.5600555E+01 | 0.1149824E+00 | 0.2749521E+00 | -0.3780690E+00 | -0.1031170E+00 |
| 57 | -2.954381 | -0.837973 | -2.016742 | 0.1351024E+00 | 0.5352971E+00 | 0.9491328E+00 | 0.4579207E+01 | 0.4122156E-01 | 0.1913510E+00 | -0.2488778E+00 | -0.5752675E-01 |
| 60 | -2.781693 | -0.571943 | 1.836467 | 0.1325668E+00 | 0.5575369E+00 | 0.9630781E+00 | 0.4259882E+01 | 0.9266307E-02 | 0.1918829E+00 | -0.2443815E+00 | -0.5249865E-01 |
| 62 | -3.169185 | 0.044368 | -3.237393 | 0.2460028E+00 | 0.8668125E+00 | 0.3183723E+01 | 0.7678119E+01 | 0.3003106E-02 | 0.4217808E+00 | -0.6268585E+00 | -0.2050777E+00 |
| 63 | -2.749628 | 1.771615 | -0.566352 | 0.1758997E+00 | 0.7427512E+00 | 0.1801980E+01 | 0.5123243E+01 | 0.1872217E-01 | 0.2823458E+00 | -0.3790038E+00 | -0.9665802E-01 |
| 64 | -3.194562 | -0.064666 | 3.221016 | 0.2461885E+00 | 0.8599149E+00 | 0.3170325E+01 | 0.7749445E+01 | 0.1237568E-02 | 0.4209801E+00 | -0.6269815E+00 | -0.2060014E+00 |
| 65 | -2.751907 | 0.550001 | -1.836882 | 0.1036994E+00 | 0.4285897E+00 | 0.5585710E+00 | 0.3680145E+01 | 0.2044671E-01 | 0.1371513E+00 | -0.1671552E+00 | -0.3000387E-01 |
| 66 | -1.672768 | -0.510307 | -1.733405 | 0.3642920E-01 | 0.1518070E+00 | 0.5128917E-01 | 0.1817206E+01 | 0.1473403E-01 | 0.3679552E-01 | -0.3563930E-01 | 0.1156224E-02 |
| 68 | -1.821528 | -0.588736 | 2.810599 | 0.1399504E+00 | 0.5912870E+00 | 0.1089126E+01 | 0.4396481E+01 | 0.1551192E-01 | 0.2068637E+00 | -0.2659057E+00 | -0.5904200E-01 |
| 72 | -1.708866 | 0.499106 | 1.688463 | 0.3310029E-01 | 0.1366403E+00 | 0.4029696E-01 | 0.1720894E+01 | 0.1090620E-01 | 0.3257102E-01 | -0.3098198E-01 | 0.1589045E-02 |
| 76 | -0.363441 | -0.357924 | -0.383886 | 0.2040001E+00 | 0.7411671E+00 | 0.2414615E+01 | 0.6572759E+01 | 0.3379375E-02 | 0.3265076E+00 | -0.4677233E+00 | -0.1412158E+00 |
| 78 | -0.380760 | 0.384575 | 0.327225 | 0.1989325E+00 | 0.6881049E+00 | 0.2186627E+01 | 0.6788933E+01 | 0.1418985E-01 | 0.3093299E+00 | -0.4466336E+00 | -0.1373037E+00 |
| 85 | 0.582551 | -1.820594 | -2.776275 | 0.1462659E+00 | 0.6140366E+00 | 0.1208077E+01 | 0.4556775E+01 | 0.9553798E-02 | 0.2189239E+00 | -0.2843386E+00 | -0.6541473E-01 |
| 88 | -0.827011 | -1.998726 | -2.984276 | 0.1296517E+00 | 0.5179750E+00 | 0.8879788E+00 | 0.4418429E+01 | 0.1843165E-01 | 0.1816890E+00 | -0.2338842E+00 | -0.5219523E-01 |
| 89 | 0.834361 | -1.977096 | 2.967596 | 0.1442168E+00 | 0.5753754E+00 | 0.1116939E+01 | 0.4749942E+01 | 0.2810854E-01 | 0.2097709E+00 | -0.2756979E+00 | -0.6592704E-01 |
| 91 | 0.477883 | -1.673871 | 1.690585 | 0.3863077E-01 | 0.1530276E+00 | 0.5379583E-01 | 0.1987920E+01 | 0.1450544E-01 | 0.3817988E-01 | -0.3810285E-01 | 0.7702338E-04 |
| 95 | 1.826053 | -2.789415 | -0.569212 | 0.1384409E+00 | 0.5866644E+00 | 0.1085614E+01 | 0.4351753E+01 | 0.1085082E-01 | 0.2041531E+00 | -0.2616402E+00 | -0.5748706E-01 |
| 96 | 1.687617 | -1.673458 | 0.502474 | 0.3527716E-01 | 0.1369380E+00 | 0.4198050E-01 | 0.1909465E+01 | 0.1266950E-01 | 0.3371793E-01 | -0.3320137E-01 | 0.5165674E-03 |
| 99 | 1.983220 | -2.972913 | 0.841382 | 0.1444982E+00 | 0.5790293E+00 | 0.1126953E+01 | 0.4735328E+01 | 0.2529192E-01 | 0.2107504E+00 | -0.2767436E+00 | -0.6599313E-01 |
| 100 | 2.793976 | -1.820892 | -0.575486 | 0.1440601E+00 | 0.6071401E+00 | 0.1175397E+01 | 0.4493284E+01 | 0.1136448E-01 | 0.2148589E+00 | -0.2779328E+00 | -0.6307387E-01 |
| 101 | 2.980028 | -1.975844 | 0.847310 | 0.1480963E+00 | 0.5930503E+00 | 0.1187866E+01 | 0.4816836E+01 | 0.3129682E-01 | 0.2178678E+00 | -0.2874730E+00 | -0.6960523E-01 |
| 102 | -2.788593 | -1.788226 | 0.577756 | 0.1450314E+00 | 0.6107662E+00 | 0.1190897E+01 | 0.4516910E+01 | 0.1137591E-01 | 0.2167434E+00 | -0.2807952E+00 | -0.6405182E-01 |
| 106 | -2.959715 | 0.831138 | 2.001775 | 0.1222727E+00 | 0.4875526E+00 | 0.7692407E+00 | 0.4257363E+01 | 0.4631950E-01 | 0.1677458E+00 | -0.2136034E+00 | -0.4585764E-01 |
| 107 | 1.672061 | -0.467554 | 1.693922 | 0.3998999E-01 | 0.1593490E+00 | 0.5895847E-01 | 0.2022317E+01 | 0.1208067E-01 | 0.3998543E-01 | -0.4013360E-01 | -0.1481736E-03 |
| 115 | 0.358875 | 0.377371 | -0.381667 | 0.2041716E+00 | 0.7440963E+00 | 0.2426877E+01 | 0.6556058E+01 | 0.3635792E-02 | 0.3272802E+00 | -0.4685362E+00 | -0.1412561E+00 |
| 116 | -0.550141 | 2.758947 | -1.797034 | 0.1310254E+00 | 0.5480099E+00 | 0.9528639E+00 | 0.4250274E+01 | 0.1501517E-01 | 0.1883847E+00 | -0.2397669E+00 | -0.5138220E-01 |
| 121 | 1.810258 | 2.779439 | 0.573313 | 0.1425575E+00 | 0.6021087E+00 | 0.1151135E+01 | 0.4452341E+01 | 0.8405769E-02 | 0.2120512E+00 | -0.2735751E+00 | -0.6152398E-01 |
| 122 | 1.700155 | 0.489214 | -1.702246 | 0.3574160E-01 | 0.1487531E+00 | 0.4891677E-01 | 0.1796541E+01 | 0.1143631E-01 | 0.3592722E-01 | -0.3466617E-01 | 0.1261050E-02 |
| 123 | 1.988051 | 0.826763 | -2.981641 | 0.1254329E+00 | 0.4968383E+00 | 0.8071321E+00 | 0.4359302E+01 | 0.3326561E-01 | 0.1730509E+00 | -0.2218922E+00 | -0.4884133E-01 |
| 124 | 1.805176 | 0.587184 | 2.787188 | 0.1429229E+00 | 0.6051860E+00 | 0.1162225E+01 | 0.4448639E+01 | 0.7588919E-02 | 0.2130416E+00 | -0.2747866E+00 | -0.6174508E-01 |
| 127 | 3.203036 | 3.190323 | 0.058564 | 0.2561657E+00 | 0.9200858E+00 | 0.3514409E+01 | 0.7738433E+01 | 0.9713936E-03 | 0.4500152E+00 | -0.6700090E+00 | -0.2199938E+00 |
| 128 | 1.687599 | 1.691719 | -0.495503 | 0.4017289E-01 | 0.1597765E+00 | 0.5930423E-01 | 0.2032303E+01 | 0.1014676E-01 | 0.4015919E-01 | -0.4037425E-01 | -0.2150543E-03 |
| 129 | -1.686407 | -1.675612 | -0.499020 | 0.4012185E-01 | 0.1593099E+00 | 0.5899640E-01 | 0.2033942E+01 | 0.1161318E-01 | 0.4005278E-01 | -0.4027809E-01 | -0.2253041E-03 |
| 130 | -1.984521 | -2.950941 | -0.844734 | 0.1413085E+00 | 0.5636013E+00 | 0.1069055E+01 | 0.4687286E+01 | 0.2521529E-01 | 0.2040069E+00 | -0.2671135E+00 | -0.6310659E-01 |
| 131 | -1.817315 | -2.758757 | 0.573013 | 0.1419611E+00 | 0.6004854E+00 | 0.1143539E+01 | 0.4433293E+01 | 0.9592067E-02 | 0.2110029E+00 | -0.2718844E+00 | -0.6088153E-01 |
| 133 | -1.804319 | 0.558417 | -2.809486 | 0.1370624E+00 | 0.5802330E+00 | 0.1042216E+01 | 0.4327211E+01 | 0.1684997E-01 | 0.2013218E+00 | -0.2575853E+00 | -0.5626351E-01 |
| 135 | -1.975565 | 0.828951 | 2.984331 | 0.1335873E+00 | 0.5305218E+00 | 0.9273536E+00 | 0.4534387E+01 | 0.3974090E-01 | 0.1886533E+00 | -0.2446761E+00 | -0.5602282E-01 |
| 136 | -0.563341 | 1.808806 | -2.784506 | 0.1405617E+00 | 0.5928896E+00 | 0.1117021E+01 | 0.4416560E+01 | 0.1206415E-01 | 0.2079205E+00 | -0.2676185E+00 | -0.5969805E-01 |
| 137 | -0.503204 | 1.708168 | 1.664960 | 0.3717796E-01 | 0.1453590E+00 | 0.4815379E-01 | 0.1963273E+01 | 0.1129767E-01 | 0.3611730E-01 | -0.3589485E-01 | 0.2224428E-03 |
| 138 | 0.861106 | 2.970215 | -1.983247 | 0.1462280E+00 | 0.5837660E+00 | 0.1152499E+01 | 0.4790990E+01 | 0.3162603E-01 | 0.2138284E+00 | -0.2817152E+00 | -0.6788687E-01 |
| 140 | 0.855811 | 1.971918 | -2.989856 | 0.1537945E+00 | 0.6084042E+00 | 0.1276374E+01 | 0.5000218E+01 | 0.3977989E-01 | 0.2281571E+00 | -0.3042131E+00 | -0.7605604E-01 |
| 142 | 1.819016 | -0.581563 | -2.784281 | 0.1302603E+00 | 0.5480031E+00 | 0.9272931E+00 | 0.4209044E+01 | 0.7767839E-02 | 0.1874409E+00 | -0.2378810E+00 | -0.5044012E-01 |
| 144 | 1.966404 | -0.835076 | 2.971096 | 0.1436970E+00 | 0.5739017E+00 | 0.1109165E+01 | 0.4733568E+01 | 0.2892088E-01 | 0.2088421E+00 | -0.2742087E+00 | -0.6536663E-01 |
| 145 | 2.790475 | -0.589108 | -1.823500 | 0.1343421E+00 | 0.5680953E+00 | 0.9980917E+00 | 0.4274439E+01 | 0.1152127E-01 | 0.1958612E+00 | -0.2496987E+00 | -0.5383742E-01 |
| 146 | 3.218439 | -3.201325 | -0.044325 | 0.2570675E+00 | 0.9151819E+00 | 0.3517813E+01 | 0.7825603E+01 | 0.1159070E-02 | 0.4509407E+00 | -0.6730860E+00 | -0.2221453E+00 |
| 150 | -1.777122 | 2.729862 | -0.560676 | 0.1552110E+00 | 0.6522582E+00 | 0.1369250E+01 | 0.4735848E+01 | 0.1814003E-01 | 0.2374179E+00 | -0.3117712E+00 | -0.7435330E-01 |
| 151 | 0.501882 | 1.687980 | -1.696402 | 0.4225873E-01 | 0.1694064E+00 | 0.6763413E-01 | 0.2085502E+01 | 0.1054646E-01 | 0.4295514E-01 | -0.4355866E-01 | -0.6035267E-03 |
| 152 | 0.839091 | -2.974603 | 1.969999 | 0.1453861E+00 | 0.5833285E+00 | 0.1143516E+01 | 0.4748665E+01 | 0.2875132E-01 | 0.2126394E+00 | -0.2794467E+00 | -0.6680727E-01 |
| 153 | 0.595821 | -2.797163 | -1.799620 | 0.1501527E+00 | 0.6360903E+00 | 0.1293982E+01 | 0.4595328E+01 | 0.1026724E-01 | 0.2278085E+00 | -0.2965945E+00 | -0.6878595E-01 |
| 154 | -1.686850 | 1.672300 | 0.460656 | 0.5289071E-01 | 0.2132546E+00 | 0.1138011E+00 | 0.2408133E+01 | 0.9573253E-02 | 0.5694017E-01 | -0.6056667E-01 | -0.3626508E-02 |
| 155 | -1.959659 | 2.926137 | 0.827721 | 0.1489811E+00 | 0.5929100E+00 | 0.1187036E+01 | 0.4866046E+01 | 0.1739825E-01 | 0.2190320E+00 | -0.2898365E+00 | -0.7080448E-01 |
| 156 | -0.832675 | 1.982605 | 2.972418 | 0.1445760E+00 | 0.5759202E+00 | 0.1121500E+01 | 0.4765166E+01 | 0.2887573E-01 | 0.2103348E+00 | -0.2766896E+00 | -0.6635478E-01 |
| 157 | -0.046896 | 3.196861 | -3.191303 | 0.2560448E+00 | 0.9245114E+00 | 0.3526086E+01 | 0.7695334E+01 | 0.9998758E-03 | 0.4505196E+00 | -0.6699113E+00 | -0.2193917E+00 |
| 158 | 0.579244 | 2.785300 | 1.807383 | 0.1438451E+00 | 0.6078751E+00 | 0.1172692E+01 | 0.4476693E+01 | 0.9497511E-02 | 0.2146988E+00 | -0.2774288E+00 | -0.6273001E-01 |
| 159 | 0.056736 | 3.214359 | 3.192118 | 0.2570065E+00 | 0.9190712E+00 | 0.3531110E+01 | 0.7789401E+01 | 0.1569693E-02 | 0.4514708E+00 | -0.6731738E+00 | -0.2217030E+00 |
| 161 | 1.984054 | 2.971892 | -0.844892 | 0.1425515E+00 | 0.5695779E+00 | 0.1091810E+01 | 0.4706301E+01 | 0.2787984E-01 | 0.2066215E+00 | -0.2708486E+00 | -0.6422705E-01 |
| 162 | 2.973862 | 1.972699 | -0.846183 | 0.1424103E+00 | 0.5650369E+00 | 0.1082780E+01 | 0.4736295E+01 | 0.2797755E-01 | 0.2056804E+00 | -0.2701015E+00 | -0.6442116E-01 |
| 163 | 2.975585 | 0.826120 | -1.989897 | 0.1349704E+00 | 0.5356559E+00 | 0.9486023E+00 | 0.4568689E+01 | 0.4352433E-01 | 0.1912445E+00 | -0.2485751E+00 | -0.5733056E-01 |
| 164 | 2.777005 | 0.577209 | 1.808762 | 0.1434366E+00 | 0.6057923E+00 | 0.1167178E+01 | 0.4470844E+01 | 0.7631071E-02 | 0.2138155E+00 | -0.2761829E+00 | -0.6236743E-01 |
| 165 | 0.579582 | 1.819718 | 2.786553 | 0.1458124E+00 | 0.6156831E+00 | 0.1209797E+01 | 0.4521129E+01 | 0.9641642E-02 | 0.2185965E+00 | -0.2832722E+00 | -0.6467569E-01 |
| 166 | -4.155091 | 3.886178 | -0.858971 | 0.3270189E+00 | -0.1821885E+01 | 0.6390809E+01 | -0.5871020E+01 | 0.1674139E-02 | 0.1420327E+00 | -0.7395367E+00 | -0.5975040E+00 |
| 167 | -1.965975 | -0.867894 | -3.023506 | 0.1500895E+00 | 0.5912781E+00 | 0.1189881E+01 | 0.4940130E+01 | 0.5743211E-01 | 0.2202543E+00 | -0.2926891E+00 | -0.7243478E-01 |
| 168 | -2.944453 | 1.946706 | 0.840722 | 0.1583874E+00 | 0.6223623E+00 | 0.1343680E+01 | 0.5133786E+01 | 0.3184834E-01 | 0.2368552E+00 | -0.3181198E+00 | -0.8126460E-01 |
| 169 | -2.976355 | -1.949888 | -0.847954 | 0.1436477E+00 | 0.5712369E+00 | 0.1105993E+01 | 0.4752932E+01 | 0.3072763E-01 | 0.2083332E+00 | -0.2738572E+00 | -0.6552401E-01 |
| 170 | -0.840733 | 2.968604 | 1.969527 | 0.1393864E+00 | 0.5594625E+00 | 0.1045260E+01 | 0.4615401E+01 | 0.4289352E-01 | 0.2008331E+00 | -0.2618005E+00 | -0.6096744E-01 |
| 171 | 0.350589 | -0.341255 | 0.356212 | 0.2037926E+00 | 0.7373865E+00 | 0.2397869E+01 | 0.6595263E+01 | 0.3494396E-02 | 0.3255335E+00 | -0.4667203E+00 | -0.1411869E+00 |
| 172 | -0.580868 | -2.774902 | 1.805690 | 0.1440445E+00 | 0.6097909E+00 | 0.1179711E+01 | 0.4472943E+01 | 0.8619638E-02 | 0.2152802E+00 | -0.2781126E+00 | -0.6283243E-01 |
| 173 | 2.782214 | 1.804524 | 0.574307 | 0.1440106E+00 | 0.6094814E+00 | 0.1179587E+01 | 0.4473458E+01 | 0.9320820E-02 | 0.2151840E+00 | -0.2779976E+00 | -0.6281362E-01 |
| 174 | -3.209542 | -3.167341 | 0.052621 | 0.2560141E+00 | 0.9195004E+00 | 0.3510520E+01 | 0.7735723E+01 | 0.1187191E-02 | 0.4496251E+00 | -0.6693751E+00 | -0.2197500E+00 |
| 175 | -0.834807 | -2.972517 | -1.972356 | 0.1450365E+00 | 0.5791264E+00 | 0.1130985E+01 | 0.4763969E+01 | 0.3134788E-01 | 0.2114769E+00 | -0.2781722E+00 | -0.6669530E-01 |
| 176 | -0.472474 | -1.698638 | -1.687990 | 0.4033730E-01 | 0.1601538E+00 | 0.5988385E-01 | 0.2041364E+01 | 0.2381323E-01 | 0.4031449E-01 | -0.4059051E-01 | -0.2760244E-03 |
| 177 | -0.582695 | -1.820497 | 2.792831 | 0.1390972E+00 | 0.5855029E+00 | 0.1089981E+01 | 0.4394891E+01 | 0.1010023E-01 | 0.2048014E+00 | -0.2632271E+00 | -0.5842566E-01 |
| 178 | 2.966224 | -0.835089 | 1.978949 | 0.1415462E+00 | 0.5668016E+00 | 0.1077345E+01 | 0.4673896E+01 | 0.2439377E-01 | 0.2048491E+00 | -0.2679978E+00 | -0.6314870E-01 |
| 179 | 3.201667 | -0.075704 | -3.198749 | 0.2456652E+00 | 0.8628384E+00 | 0.3166101E+01 | 0.7695848E+01 | 0.1038475E-02 | 0.4204844E+00 | -0.6252593E+00 | -0.2047748E+00 |
| 180 | 3.188929 | 0.065142 | 3.201368 | 0.2564955E+00 | 0.9204533E+00 | 0.3520575E+01 | 0.7751951E+01 | 0.1054564E-02 | 0.4507134E+00 | -0.6713135E+00 | -0.2206001E+00 |
| 181 | -0.057535 | -3.209325 | 3.189011 | 0.2565534E+00 | 0.9187855E+00 | 0.3517789E+01 | 0.7768945E+01 | 0.1274928E-02 | 0.4505473E+00 | -0.6713983E+00 | -0.2208509E+00 |
| 182 | 0.081523 | -3.219487 | -3.179422 | 0.2562215E+00 | 0.9207963E+00 | 0.3518057E+01 | 0.7735270E+01 | 0.2480819E-02 | 0.4502414E+00 | -0.6702837E+00 | -0.2200423E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 56 | -2.914085 | -0.137940 | -0.141166 | 0.5066914E-02 | 0.2123228E-01 | 0.4981332E-03 | 0.4851274E+00 | -0.2551930E+01 | 0.3967894E-02 | -0.2627720E-02 | 0.1340175E-02 |
| 59 | -1.695833 | -0.528013 | 0.525597 | 0.8478609E-02 | 0.3499880E-01 | 0.9841197E-03 | 0.6941197E+00 | -0.1453432E+01 | 0.6845356E-02 | -0.4941013E-02 | 0.1904343E-02 |
| 69 | -1.225411 | -1.144036 | -2.139239 | 0.2407506E-01 | 0.9611683E-01 | 0.1305940E-01 | 0.1439105E+01 | -0.5969460E+01 | 0.2178290E-01 | -0.1953659E-01 | 0.2246309E-02 |
| 70 | -0.596939 | -0.497920 | 1.690046 | 0.7954650E-02 | 0.3264985E-01 | 0.8441945E-03 | 0.6690117E+00 | -0.1436485E+01 | 0.6351773E-02 | -0.4541082E-02 | 0.1810690E-02 |
| 73 | 2.094661 | -1.226241 | 1.123212 | 0.2443228E-01 | 0.9724223E-01 | 0.1334309E-01 | 0.1457801E+01 | -0.5771809E+01 | 0.2211370E-01 | -0.1991684E-01 | 0.2196860E-02 |
| 74 | -0.056823 | 0.047028 | 2.918147 | 0.4726992E-02 | 0.1936877E-01 | 0.4597012E-03 | 0.4736808E+00 | -0.6201692E+01 | 0.3610405E-02 | -0.2378616E-02 | 0.1231789E-02 |
| 77 | -1.743855 | 1.736545 | -1.754656 | 0.1246556E-01 | 0.6306181E-01 | 0.2675821E-02 | 0.7323180E+00 | -0.1267297E+01 | 0.1243452E-01 | -0.9103593E-02 | 0.3330930E-02 |
| 80 | 0.083579 | 0.086725 | -2.901835 | 0.4910232E-02 | 0.2009642E-01 | 0.4882858E-03 | 0.4864048E+00 | -0.5564787E+01 | 0.3756694E-02 | -0.2489284E-02 | 0.1267410E-02 |
| 81 | -0.548454 | 0.539133 | -1.695648 | 0.8759388E-02 | 0.3640276E-01 | 0.1072159E-02 | 0.7045878E+00 | -0.1461603E+01 | 0.7135832E-02 | -0.5170975E-02 | 0.1964857E-02 |
| 82 | -0.505366 | 1.677985 | -0.569343 | 0.9694313E-02 | 0.4183667E-01 | 0.1372944E-02 | 0.7259686E+00 | -0.1426698E+01 | 0.8238283E-02 | -0.6017398E-02 | 0.2220885E-02 |
| 83 | 0.498082 | 0.594138 | 1.676086 | 0.8361373E-02 | 0.3452116E-01 | 0.9366218E-03 | 0.6875808E+00 | -0.1428688E+01 | 0.6742531E-02 | -0.4854771E-02 | 0.1887760E-02 |
| 84 | 1.228655 | -2.088624 | 1.124171 | 0.2413172E-01 | 0.9579635E-01 | 0.1293414E-01 | 0.1449588E+01 | -0.5716968E+01 | 0.2175211E-01 | -0.1955513E-01 | 0.2196978E-02 |
| 86 | 1.761326 | -1.759359 | -1.762984 | 0.1226434E-01 | 0.6208455E-01 | 0.2568091E-02 | 0.7239415E+00 | -0.1249731E+01 | 0.1222016E-01 | -0.8919178E-02 | 0.3300980E-02 |
| 87 | 0.564393 | -1.684668 | -0.527125 | 0.8423165E-02 | 0.3483847E-01 | 0.9669885E-03 | 0.6897308E+00 | -0.1443465E+01 | 0.6807626E-02 | -0.4905636E-02 | 0.1901990E-02 |
| 92 | 1.989947 | -1.991500 | 1.992999 | 0.1268444E-01 | 0.6013514E-01 | 0.2173790E-02 | 0.7905639E+00 | -0.1164924E+01 | 0.1200339E-01 | -0.8972985E-02 | 0.3030400E-02 |
| 93 | 0.556483 | -0.523371 | -1.695628 | 0.8712038E-02 | 0.3623982E-01 | 0.1056749E-02 | 0.7013907E+00 | -0.1455076E+01 | 0.7099065E-02 | -0.5138175E-02 | 0.1960890E-02 |
| 94 | 1.142317 | -1.188127 | 2.112360 | 0.2550817E-01 | 0.1038462E+00 | 0.1547975E-01 | 0.1466745E+01 | -0.7398314E+01 | 0.2365419E-01 | -0.2134684E-01 | 0.2307353E-02 |
| 103 | -0.542670 | -1.670178 | 0.538188 | 0.8713775E-02 | 0.3639046E-01 | 0.1051306E-02 | 0.6987194E+00 | -0.1439951E+01 | 0.7124524E-02 | -0.5151432E-02 | 0.1973092E-02 |
| 104 | -2.096415 | 0.944691 | 1.418093 | 0.2483455E-01 | 0.9922711E-01 | 0.1101311E-01 | 0.1468058E+01 | -0.2122451E+01 | 0.2260748E-01 | -0.2040819E-01 | 0.2199293E-02 |
| 105 | -1.683730 | 0.492882 | -0.602032 | 0.9096410E-02 | 0.3901937E-01 | 0.1226585E-02 | 0.7000293E+00 | -0.1455694E+01 | 0.7641342E-02 | -0.5527840E-02 | 0.2113502E-02 |
| 108 | -1.766522 | -1.740680 | 1.768979 | 0.1228591E-01 | 0.6220636E-01 | 0.2575832E-02 | 0.7246425E+00 | -0.1244458E+01 | 0.1224595E-01 | -0.8940310E-02 | 0.3305639E-02 |
| 112 | 0.162106 | 2.897248 | -0.141968 | 0.5319314E-02 | 0.2226516E-01 | 0.5532972E-03 | 0.5016645E+00 | -0.2722052E+01 | 0.4176262E-02 | -0.2786233E-02 | 0.1390028E-02 |
| 113 | -2.099350 | -1.058653 | -1.321976 | 0.2471542E-01 | 0.9889321E-01 | 0.1343315E-01 | 0.1461258E+01 | -0.4501099E+01 | 0.2250339E-01 | -0.2028347E-01 | 0.2219915E-02 |
| 114 | 1.677866 | 0.555940 | 0.530220 | 0.8726398E-02 | 0.3646099E-01 | 0.1050295E-02 | 0.6990524E+00 | -0.1434714E+01 | 0.7138838E-02 | -0.5162428E-02 | 0.1976410E-02 |
| 117 | 2.000055 | 1.980076 | -2.008013 | 0.1247271E-01 | 0.5891428E-01 | 0.2054702E-02 | 0.7846220E+00 | -0.1157801E+01 | 0.1174511E-01 | -0.8761644E-02 | 0.2983464E-02 |
| 118 | 1.228573 | 2.118378 | -1.149284 | 0.2597299E-01 | 0.1047588E+00 | 0.1556401E-01 | 0.1498393E+01 | -0.5959076E+01 | 0.2400022E-01 | -0.2181073E-01 | 0.2189492E-02 |
| 119 | 0.526856 | 1.697383 | 0.527836 | 0.8752314E-02 | 0.3634144E-01 | 0.1053855E-02 | 0.7048270E+00 | -0.1445635E+01 | 0.7124174E-02 | -0.5162989E-02 | 0.1961185E-02 |
| 120 | 1.755345 | 1.755856 | 1.754731 | 0.1240853E-01 | 0.6277830E-01 | 0.2623368E-02 | 0.7300244E+00 | -0.1242153E+01 | 0.1237262E-01 | -0.9050666E-02 | 0.3321954E-02 |
| 125 | 2.107279 | 1.048974 | -1.326696 | 0.2466829E-01 | 0.9879288E-01 | 0.1327111E-01 | 0.1458095E+01 | -0.4208446E+01 | 0.2246754E-01 | -0.2023686E-01 | 0.2230680E-02 |
| 126 | 2.903524 | 0.084924 | -0.104762 | 0.4842366E-02 | 0.1994446E-01 | 0.4715293E-03 | 0.4788728E+00 | -0.4158952E+01 | 0.3722030E-02 | -0.2457944E-02 | 0.1264086E-02 |
| 132 | -1.994557 | -1.979962 | -2.016805 | 0.1243964E-01 | 0.5867645E-01 | 0.2042407E-02 | 0.7843239E+00 | -0.1155847E+01 | 0.1169696E-01 | -0.8724816E-02 | 0.2972148E-02 |
| 134 | -1.328180 | 1.053823 | 2.084404 | 0.2333374E-01 | 0.9181911E-01 | 0.1140919E-01 | 0.1429949E+01 | -0.4047553E+01 | 0.2077388E-01 | -0.1859298E-01 | 0.2180899E-02 |
| 141 | 1.345046 | 1.026801 | -2.120691 | 0.2436336E-01 | 0.9631653E-01 | 0.1197555E-01 | 0.1464899E+01 | -0.3149031E+01 | 0.2193167E-01 | -0.1978421E-01 | 0.2147461E-02 |
| 143 | 1.686623 | -0.542102 | -0.549824 | 0.8243522E-02 | 0.3389001E-01 | 0.9282183E-03 | 0.6840105E+00 | -0.1459610E+01 | 0.6614216E-02 | -0.4755928E-02 | 0.1858288E-02 |
| 148 | -1.001808 | 2.104740 | 1.346865 | 0.2681475E-01 | 0.1055764E+00 | 0.1390127E-01 | 0.1567964E+01 | -0.2717835E+01 | 0.2449356E-01 | -0.2259302E-01 | 0.1900535E-02 |
| 149 | -1.988211 | 1.980550 | 2.009501 | 0.1276257E-01 | 0.6167604E-01 | 0.2263243E-02 | 0.7787424E+00 | -0.1163050E+01 | 0.1228058E-01 | -0.9142149E-02 | 0.3138431E-02 |
| 160 | -1.197636 | -2.106801 | -1.171557 | 0.2607233E-01 | 0.1064902E+00 | 0.1640316E-01 | 0.1483440E+01 | -0.8153285E+01 | 0.2433053E-01 | -0.2203850E-01 | 0.2292024E-02 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 58 | -2.353452 | -0.048449 | -0.042702 | 0.4481585E-02 | 0.1885421E-01 | 0.1726708E-03 | 0.4452365E+00 | -0.3729761E+00 | 0.3492143E-02 | -0.2270733E-02 | 0.1221410E-02 |
| 61 | -1.108523 | 1.073681 | -1.156117 | 0.5182986E-02 | 0.2182040E-01 | 0.1716918E-03 | 0.4902120E+00 | -0.2030389E+00 | 0.4082425E-02 | -0.2709751E-02 | 0.1372674E-02 |
| 67 | -1.114368 | -1.069802 | 1.126191 | 0.4833455E-02 | 0.1970470E-01 | 0.1414487E-03 | 0.4832141E+00 | -0.8873085E-01 | 0.3680849E-02 | -0.2435524E-02 | 0.1245325E-02 |
| 71 | -1.837047 | -1.822972 | -1.864887 | 0.1218397E-01 | 0.5565270E-01 | 0.1227821E-02 | 0.7988066E+00 | -0.7003323E+00 | 0.1112777E-01 | -0.8342370E-02 | 0.2785402E-02 |
| 75 | 0.007766 | 0.010286 | -2.372254 | 0.4399211E-02 | 0.1816101E-01 | 0.1650171E-03 | 0.4481579E+00 | -0.3083293E+00 | 0.3365960E-02 | -0.2191668E-02 | 0.1174292E-02 |
| 79 | -0.065517 | 0.049284 | 2.353270 | 0.4153252E-02 | 0.1709207E-01 | 0.1379707E-03 | 0.4326457E+00 | -0.2340369E+00 | 0.3156795E-02 | -0.2040573E-02 | 0.1116222E-02 |
| 90 | 1.124594 | -1.104622 | -1.101527 | 0.4885559E-02 | 0.1992267E-01 | 0.1446063E-03 | 0.4865448E+00 | -0.8048294E-01 | 0.3724331E-02 | -0.2467995E-02 | 0.1256336E-02 |
| 97 | 0.020496 | -2.350166 | 0.009477 | 0.4340334E-02 | 0.1794483E-01 | 0.1566959E-03 | 0.4434853E+00 | -0.2742639E+00 | 0.3322399E-02 | -0.2158591E-02 | 0.1163808E-02 |
| 98 | 1.815047 | -1.816069 | 1.815676 | 0.1231499E-01 | 0.5616724E-01 | 0.1216625E-02 | 0.8057246E+00 | -0.6548419E+00 | 0.1124685E-01 | -0.8451881E-02 | 0.2794965E-02 |
| 109 | 1.091418 | 1.113677 | 1.109172 | 0.4960127E-02 | 0.2034015E-01 | 0.1500401E-03 | 0.4887426E+00 | -0.9584256E-01 | 0.3804238E-02 | -0.2523438E-02 | 0.1280800E-02 |
| 110 | 2.353313 | -0.000712 | -0.021555 | 0.4290626E-02 | 0.1772214E-01 | 0.1526901E-03 | 0.4405192E+00 | -0.2981231E+00 | 0.3278979E-02 | -0.2127423E-02 | 0.1151555E-02 |
| 111 | 0.037609 | 2.348666 | -0.009178 | 0.4719778E-02 | 0.1989197E-01 | 0.1927701E-03 | 0.4600496E+00 | -0.3286089E+00 | 0.3696631E-02 | -0.2420271E-02 | 0.1276360E-02 |
| 139 | 1.853144 | 1.827117 | -1.859091 | 0.1224320E-01 | 0.5610037E-01 | 0.1264243E-02 | 0.7988636E+00 | -0.6994348E+00 | 0.1121742E-01 | -0.8409742E-02 | 0.2807675E-02 |
| 147 | -1.830269 | 1.814732 | 1.859097 | 0.1248647E-01 | 0.5850853E-01 | 0.1372994E-02 | 0.7915169E+00 | -0.6751936E+00 | 0.1168103E-01 | -0.8734919E-02 | 0.2946107E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 91 | 1 | 13 | 2.477923 | 2.478939 | 29 |
| 2 | 177 | 1 | 24 | 1.941303 | 1.941741 | 25 |
| 3 | 172 | 1 | 26 | 1.926940 | 1.927310 | 23 |
| 4 | 89 | 1 | 33 | 1.937262 | 1.937949 | 26 |
| 5 | 152 | 1 | 39 | 1.933003 | 1.933675 | 25 |
| 6 | 181 | 1 | 41 | 1.718933 | 1.718935 | 20 |
| 7 | 176 | 2 | 14 | 2.459746 | 2.460748 | 29 |
| 8 | 85 | 2 | 21 | 1.922307 | 1.922760 | 25 |
| 9 | 153 | 2 | 28 | 1.910373 | 1.910762 | 26 |
| 10 | 88 | 2 | 36 | 1.979242 | 1.979929 | 27 |
| 11 | 175 | 2 | 37 | 1.935219 | 1.935877 | 23 |
| 12 | 182 | 2 | 42 | 1.719372 | 1.719373 | 21 |
| 13 | 151 | 3 | 15 | 2.439094 | 2.440193 | 27 |
| 14 | 136 | 3 | 23 | 1.937185 | 1.937598 | 23 |
| 15 | 116 | 3 | 25 | 1.966082 | 1.966503 | 25 |
| 16 | 140 | 3 | 34 | 1.912959 | 1.913588 | 27 |
| 17 | 138 | 3 | 40 | 1.931955 | 1.932628 | 26 |
| 18 | 157 | 3 | 43 | 1.719491 | 1.719497 | 21 |
| 19 | 137 | 4 | 16 | 2.498525 | 2.499484 | 29 |
| 20 | 165 | 4 | 22 | 1.922378 | 1.922746 | 23 |
| 21 | 158 | 4 | 27 | 1.927916 | 1.928287 | 23 |
| 22 | 156 | 4 | 35 | 1.936730 | 1.937365 | 23 |
| 23 | 170 | 4 | 38 | 1.949885 | 1.950273 | 23 |
| 24 | 159 | 4 | 44 | 1.718241 | 1.718244 | 20 |
| 25 | 96 | 5 | 13 | 2.521125 | 2.522034 | 29 |
| 26 | 100 | 5 | 18 | 1.927399 | 1.927805 | 23 |
| 27 | 95 | 5 | 28 | 1.942203 | 1.942601 | 26 |
| 28 | 101 | 5 | 29 | 1.926047 | 1.926679 | 23 |
| 29 | 99 | 5 | 39 | 1.935689 | 1.936368 | 26 |
| 30 | 146 | 5 | 45 | 1.718259 | 1.718265 | 22 |
| 31 | 128 | 6 | 15 | 2.461324 | 2.462359 | 29 |
| 32 | 173 | 6 | 20 | 1.927122 | 1.927491 | 23 |
| 33 | 121 | 6 | 27 | 1.931366 | 1.931780 | 26 |
| 34 | 162 | 6 | 31 | 1.943289 | 1.943930 | 23 |
| 35 | 161 | 6 | 40 | 1.941845 | 1.942491 | 23 |
| 36 | 127 | 6 | 46 | 1.719463 | 1.719469 | 24 |
| 37 | 154 | 7 | 16 | 2.337848 | 2.338866 | 27 |
| 38 | 63 | 7 | 19 | 1.850842 | 1.851453 | 22 |
| 39 | 150 | 7 | 25 | 1.900152 | 1.900691 | 24 |
| 40 | 168 | 7 | 32 | 1.903271 | 1.904035 | 23 |
| 41 | 155 | 7 | 38 | 1.926279 | 1.927135 | 25 |
| 42 | 55 | 7 | 47 | 1.854137 | 1.855838 | 23 |
| 43 | 129 | 8 | 14 | 2.462239 | 2.463282 | 29 |
| 44 | 102 | 8 | 17 | 1.924926 | 1.925343 | 23 |
| 45 | 131 | 8 | 26 | 1.932851 | 1.933252 | 25 |
| 46 | 169 | 8 | 30 | 1.939427 | 1.940085 | 23 |
| 47 | 130 | 8 | 37 | 1.945603 | 1.946281 | 27 |
| 48 | 174 | 8 | 48 | 1.719691 | 1.719692 | 21 |
| 49 | 66 | 9 | 14 | 2.481180 | 2.482175 | 29 |
| 50 | 65 | 9 | 19 | 2.037308 | 2.037780 | 24 |
| 51 | 133 | 9 | 23 | 1.922426 | 1.923015 | 23 |
| 52 | 57 | 9 | 30 | 1.939931 | 1.940787 | 23 |
| 53 | 167 | 9 | 36 | 1.897221 | 1.897933 | 23 |
| 54 | 62 | 9 | 49 | 1.707575 | 1.707583 | 20 |
| 55 | 72 | 10 | 16 | 2.524605 | 2.525509 | 29 |
| 56 | 60 | 10 | 17 | 1.936658 | 1.937178 | 23 |
| 57 | 68 | 10 | 24 | 1.914206 | 1.914734 | 25 |
| 58 | 106 | 10 | 32 | 1.979047 | 1.979655 | 26 |
| 59 | 135 | 10 | 35 | 1.943815 | 1.944656 | 23 |
| 60 | 64 | 10 | 50 | 1.707538 | 1.707545 | 20 |
| 61 | 107 | 11 | 13 | 2.462233 | 2.463277 | 29 |
| 62 | 164 | 11 | 20 | 1.928942 | 1.929311 | 23 |
| 63 | 124 | 11 | 22 | 1.929866 | 1.930279 | 26 |
| 64 | 178 | 11 | 29 | 1.943933 | 1.944614 | 26 |
| 65 | 144 | 11 | 33 | 1.938545 | 1.939197 | 23 |
| 66 | 180 | 11 | 51 | 1.719002 | 1.719006 | 21 |
| 67 | 122 | 12 | 15 | 2.489253 | 2.490190 | 29 |
| 68 | 145 | 12 | 18 | 1.930392 | 1.930899 | 23 |
| 69 | 142 | 12 | 21 | 1.943447 | 1.943991 | 23 |
| 70 | 163 | 12 | 31 | 1.940065 | 1.940902 | 23 |
| 71 | 123 | 12 | 34 | 1.969645 | 1.970512 | 25 |
| 72 | 179 | 12 | 52 | 1.708280 | 1.708287 | 20 |
| 73 | 171 | 13 | 53 | 1.553827 | 1.553833 | 20 |
| 74 | 76 | 14 | 53 | 1.553316 | 1.553329 | 22 |
| 75 | 115 | 15 | 53 | 1.552881 | 1.552905 | 24 |
| 76 | 78 | 16 | 53 | 1.565194 | 1.565268 | 22 |
| 77 | 166 | 47 | 54 | 0.981837 | 0.982127 | 18 |
Timing
| Factor | |
|---|---|
| Cpu | 60025.69 |
| System | 454.29 |
| Elapsed | 61522.71 |
Report data
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