GENERAL INFO
| Title: | /PMoW P01Mo03W08O39-0H-iso-360 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115201 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | Mo3O39PW8 |
| 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: | -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 | 0.74 |
| System | 0.03 |
| Elapsed | 0.83 |
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 | 0.46 |
| System | 0.02 |
| Elapsed | 0.51 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.30 |
| System | 0.06 |
| Elapsed | 1.41 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -366.5340 | eV |
| Kinetic Energy | 402.5551 | eV |
| Coulomb (Steric+OrbInt) Energy | -41.1544 | eV |
| XC Energy | -390.5490 | eV |
| Solvation | -58.4708 | eV |
| Total Bonding Energy | -454.1530 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000070219 |
| Orthogonalized Fragments: | 0.00047533754399 |
| SCF: | 0.00030395298732 |
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 |
|---|---|---|---|
| 2.57865597 | 1.78135918 | -0.85277733 | 3.24806655 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -18.40829609 | -4.87932875 | 1.99225024 | 12.56721815 | 3.53177594 | 5.84107794 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 3.645580 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 49.216 | 41.453 | 226.419 | 317.088 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 120.236 | 122.013 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 211.786 | 217.748 | |
| G (kJ.mol-1 // kcal.mol-1) | -43701.7 // -10444.9 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| W | 0.103320 | 0.006296 | 3.540966 |
| W | 0.113132 | 0.014269 | -3.545688 |
| W | -0.102687 | 3.596615 | -0.004304 |
| W | 2.518767 | -1.855259 | 1.834909 |
| W | 2.600055 | 1.735909 | -1.860088 |
| W | -2.503744 | -2.044415 | 1.713764 |
| W | -2.490172 | -2.052083 | -1.702825 |
| W | -2.567934 | 1.837678 | 1.701900 |
| P | -0.078028 | -0.074460 | 0.001165 |
| Mo | -2.581297 | 1.847493 | -1.753345 |
| Mo | 2.599747 | 1.766076 | 1.900500 |
| Mo | 2.512254 | -1.870181 | -1.844654 |
| O | 0.848388 | -0.112056 | 1.266886 |
| O | -1.026200 | -1.304193 | -0.015738 |
| O | 0.846255 | -0.057555 | -1.265914 |
| O | -0.904782 | 1.264142 | 0.024075 |
| O | -3.020267 | 0.070939 | 1.607854 |
| O | 3.066925 | -1.587600 | 0.003769 |
| O | -3.035989 | 0.096990 | -1.621893 |
| O | 3.083561 | 1.759521 | -0.001009 |
| O | 1.365098 | -3.126365 | -1.477775 |
| O | 1.164607 | 2.965708 | 1.306915 |
| O | -1.165716 | -1.274295 | -2.919838 |
| O | -1.146008 | 1.346449 | 2.953737 |
| O | -1.152200 | 1.368698 | -2.977109 |
| O | -1.157429 | -1.300601 | 2.934513 |
| O | 1.158886 | 2.952581 | -1.306324 |
| O | 1.429810 | -3.187228 | 1.514616 |
| O | 3.398678 | 0.119695 | 2.112126 |
| O | -3.429310 | -2.146347 | -0.000986 |
| O | 3.403079 | 0.096514 | -2.119434 |
| O | -3.401821 | 2.243399 | 0.001914 |
| O | 1.473457 | 1.388512 | 3.451984 |
| O | 1.523494 | -1.289181 | -3.479369 |
| O | -1.465888 | 3.475821 | 1.346506 |
| O | -1.790014 | -3.659781 | -1.672926 |
| O | -1.790191 | -3.647693 | 1.656790 |
| O | -1.472084 | 3.487294 | -1.334911 |
| O | 1.547373 | -1.279391 | 3.463017 |
| O | 1.477638 | 1.386543 | -3.435144 |
| O | -0.193484 | 0.000896 | 5.261319 |
| O | 3.874211 | -2.724923 | -2.536633 |
| O | -0.193821 | 0.011049 | -5.264447 |
| O | 0.221674 | 5.315497 | -0.003698 |
| O | 3.926052 | -2.646680 | 2.533315 |
| O | 3.759144 | 2.853217 | -2.539870 |
| O | -3.771136 | 2.536718 | -2.824748 |
| O | -3.862228 | -2.299624 | 2.801876 |
| O | -3.857573 | -2.280092 | -2.787047 |
| O | -3.753201 | 2.518846 | 2.797472 |
| O | 3.756798 | 2.881436 | 2.563828 |
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 | 0.103320 | 0.006296 | 3.540966 | 0.4361414E+07 |
| 2 | 0.113132 | 0.014269 | -3.545688 | 0.4361414E+07 |
| 3 | -0.102687 | 3.596615 | -0.004304 | 0.4361415E+07 |
| 4 | 2.518767 | -1.855259 | 1.834909 | 0.4361415E+07 |
| 5 | 2.600055 | 1.735909 | -1.860088 | 0.4361415E+07 |
| 6 | -2.503744 | -2.044415 | 1.713764 | 0.4361415E+07 |
| 7 | -2.490172 | -2.052083 | -1.702825 | 0.4361415E+07 |
| 8 | -2.567934 | 1.837678 | 1.701900 | 0.4361414E+07 |
| 9 | -0.078028 | -0.074460 | 0.001165 | 0.2439566E+04 |
| 10 | -2.581297 | 1.847493 | -1.753345 | 0.1240650E+06 |
| 11 | 2.599747 | 1.766076 | 1.900500 | 0.1240650E+06 |
| 12 | 2.512254 | -1.870181 | -1.844654 | 0.1240649E+06 |
| 13 | 0.848388 | -0.112056 | 1.266886 | 0.3187884E+03 |
| 14 | -1.026200 | -1.304193 | -0.015738 | 0.3187667E+03 |
| 15 | 0.846255 | -0.057555 | -1.265914 | 0.3187897E+03 |
| 16 | -0.904782 | 1.264142 | 0.024075 | 0.3187778E+03 |
| 17 | -3.020267 | 0.070939 | 1.607854 | 0.3190006E+03 |
| 18 | 3.066925 | -1.587600 | 0.003769 | 0.3188836E+03 |
| 19 | -3.035989 | 0.096990 | -1.621893 | 0.3191398E+03 |
| 20 | 3.083561 | 1.759521 | -0.001009 | 0.3189077E+03 |
| 21 | 1.365098 | -3.126365 | -1.477775 | 0.3194771E+03 |
| 22 | 1.164607 | 2.965708 | 1.306915 | 0.3189341E+03 |
| 23 | -1.165716 | -1.274295 | -2.919838 | 0.3188302E+03 |
| 24 | -1.146008 | 1.346449 | 2.953737 | 0.3188624E+03 |
| 25 | -1.152200 | 1.368698 | -2.977109 | 0.3189279E+03 |
| 26 | -1.157429 | -1.300601 | 2.934513 | 0.3188308E+03 |
| 27 | 1.158886 | 2.952581 | -1.306324 | 0.3188733E+03 |
| 28 | 1.429810 | -3.187228 | 1.514616 | 0.3193231E+03 |
| 29 | 3.398678 | 0.119695 | 2.112126 | 0.3191237E+03 |
| 30 | -3.429310 | -2.146347 | -0.000986 | 0.3188821E+03 |
| 31 | 3.403079 | 0.096514 | -2.119434 | 0.3190446E+03 |
| 32 | -3.401821 | 2.243399 | 0.001914 | 0.3189771E+03 |
| 33 | 1.473457 | 1.388512 | 3.451984 | 0.3189802E+03 |
| 34 | 1.523494 | -1.289181 | -3.479369 | 0.3189701E+03 |
| 35 | -1.465888 | 3.475821 | 1.346506 | 0.3189410E+03 |
| 36 | -1.790014 | -3.659781 | -1.672926 | 0.3192675E+03 |
| 37 | -1.790191 | -3.647693 | 1.656790 | 0.3192643E+03 |
| 38 | -1.472084 | 3.487294 | -1.334911 | 0.3189927E+03 |
| 39 | 1.547373 | -1.279391 | 3.463017 | 0.3189159E+03 |
| 40 | 1.477638 | 1.386543 | -3.435144 | 0.3189205E+03 |
| 41 | -0.193484 | 0.000896 | 5.261319 | 0.3192827E+03 |
| 42 | 3.874211 | -2.724923 | -2.536633 | 0.3193544E+03 |
| 43 | -0.193821 | 0.011049 | -5.264447 | 0.3192829E+03 |
| 44 | 0.221674 | 5.315497 | -0.003698 | 0.3192584E+03 |
| 45 | 3.926052 | -2.646680 | 2.533315 | 0.3192246E+03 |
| 46 | 3.759144 | 2.853217 | -2.539870 | 0.3192666E+03 |
| 47 | -3.771136 | 2.536718 | -2.824748 | 0.3193808E+03 |
| 48 | -3.862228 | -2.299624 | 2.801876 | 0.3192246E+03 |
| 49 | -3.857573 | -2.280092 | -2.787047 | 0.3192252E+03 |
| 50 | -3.753201 | 2.518846 | 2.797472 | 0.3192526E+03 |
| 51 | 3.756798 | 2.881436 | 2.563828 | 0.3193964E+03 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 52 | -1.730854 | -1.633055 | 0.834596 | 0.4659417E-01 | 0.1840617E+00 | 0.8605387E-01 | 0.2258754E+01 | 0.2140700E-01 | 0.4799988E-01 | -0.4998433E-01 | -0.1984449E-02 |
| 56 | -1.786662 | -1.637455 | 2.349594 | 0.1311909E+00 | 0.5471151E+00 | 0.9549824E+00 | 0.4266195E+01 | 0.1502292E-01 | 0.1884400E+00 | -0.2401012E+00 | -0.5166122E-01 |
| 57 | -3.229024 | -2.174188 | -2.287471 | 0.2299757E+00 | 0.8505857E+00 | 0.2857503E+01 | 0.6993558E+01 | 0.2148767E-01 | 0.3896235E+00 | -0.5666005E+00 | -0.1769770E+00 |
| 58 | -2.971389 | -2.094370 | -0.790076 | 0.1417243E+00 | 0.5474219E+00 | 0.1049894E+01 | 0.4849514E+01 | 0.4224437E-01 | 0.2018507E+00 | -0.2668460E+00 | -0.6499525E-01 |
| 59 | -2.977417 | -2.090670 | 0.794796 | 0.1399427E+00 | 0.5393782E+00 | 0.1020345E+01 | 0.4819149E+01 | 0.3695265E-01 | 0.1982024E+00 | -0.2615602E+00 | -0.6335780E-01 |
| 60 | -3.237773 | -2.181652 | 2.300698 | 0.2304740E+00 | 0.8483143E+00 | 0.2860442E+01 | 0.7037625E+01 | 0.2106274E-01 | 0.3901406E+00 | -0.5682027E+00 | -0.1780621E+00 |
| 61 | -2.806778 | 0.912481 | -1.679513 | 0.1836685E+00 | 0.7434436E+00 | 0.1877035E+01 | 0.5500762E+01 | 0.2907194E-01 | 0.2943034E+00 | -0.4027458E+00 | -0.1084425E+00 |
| 63 | -2.795573 | 0.885725 | 1.649013 | 0.1895163E+00 | 0.7742838E+00 | 0.2048326E+01 | 0.5564901E+01 | 0.2259069E-01 | 0.3085812E+00 | -0.4235914E+00 | -0.1150102E+00 |
| 64 | -2.993199 | 2.049325 | -0.820318 | 0.1235655E+00 | 0.4827234E+00 | 0.7699714E+00 | 0.4375996E+01 | 0.3958990E-01 | 0.1684704E+00 | -0.2162599E+00 | -0.4778952E-01 |
| 66 | -1.784236 | -1.627585 | -2.336835 | 0.1324478E+00 | 0.5541588E+00 | 0.9784519E+00 | 0.4279437E+01 | 0.1369416E-01 | 0.1911718E+00 | -0.2438039E+00 | -0.5263209E-01 |
| 67 | -1.723293 | -1.635850 | -0.844496 | 0.5066270E-01 | 0.2024496E+00 | 0.1061998E+00 | 0.2361077E+01 | 0.1451250E-01 | 0.5365823E-01 | -0.5670406E-01 | -0.3045828E-02 |
| 71 | -0.204293 | -3.350586 | -1.568730 | 0.4850854E-02 | 0.1894971E-01 | 0.6659519E-03 | 0.5054842E+00 | 0.1470562E+00 | 0.3557400E-02 | -0.2377374E-02 | 0.1180027E-02 |
| 73 | -0.174969 | -3.383136 | 1.581485 | 0.4465128E-02 | 0.1705666E-01 | 0.5401085E-03 | 0.4891504E+00 | 0.1288211E+00 | 0.3190413E-02 | -0.2116661E-02 | 0.1073752E-02 |
| 77 | 0.072022 | 4.525150 | -0.003935 | 0.2364132E+00 | 0.8611932E+00 | 0.2994279E+01 | 0.7232670E+01 | 0.1293274E-02 | 0.4030624E+00 | -0.5908266E+00 | -0.1877641E+00 |
| 83 | 1.691482 | 0.820916 | -1.539994 | 0.3093221E-01 | 0.1165452E+00 | 0.2948195E-01 | 0.1802203E+01 | 0.4535014E-01 | 0.2817578E-01 | -0.2721527E-01 | 0.9605136E-03 |
| 85 | 1.700632 | 0.804049 | 1.572117 | 0.2535785E-01 | 0.1006420E+00 | 0.1993021E-01 | 0.1498608E+01 | 0.8507788E-01 | 0.2305794E-01 | -0.2095540E-01 | 0.2102544E-02 |
| 87 | 0.839828 | 0.739464 | -3.466507 | 0.1441400E+00 | 0.5716714E+00 | 0.1105394E+01 | 0.4776474E+01 | 0.4058786E-01 | 0.2090525E+00 | -0.2751871E+00 | -0.6613461E-01 |
| 89 | 0.832887 | 0.735953 | 3.473587 | 0.1406043E+00 | 0.5587193E+00 | 0.1049512E+01 | 0.4689039E+01 | 0.3832267E-01 | 0.2022806E+00 | -0.2648813E+00 | -0.6260076E-01 |
| 96 | 1.651078 | -0.968223 | 1.520369 | 0.3832730E-01 | 0.1468383E+00 | 0.5182316E-01 | 0.2044659E+01 | 0.4052048E-01 | 0.3698280E-01 | -0.3725604E-01 | -0.2732381E-03 |
| 97 | -2.762123 | -0.920487 | -1.654744 | 0.7016314E-01 | 0.2910305E+00 | 0.2351097E+00 | 0.2826114E+01 | 0.4476391E-02 | 0.8277530E-01 | -0.9279299E-01 | -0.1001769E-01 |
| 98 | -2.761333 | -0.929581 | 1.653580 | 0.7732363E-01 | 0.3246972E+00 | 0.2962298E+00 | 0.2978436E+01 | 0.5623456E-02 | 0.9441162E-01 | -0.1076489E+00 | -0.1323731E-01 |
| 102 | -1.986027 | 2.695794 | -1.519348 | 0.1105051E+00 | 0.4402967E+00 | 0.6102752E+00 | 0.3982648E+01 | 0.2113588E-01 | 0.1464472E+00 | -0.1828203E+00 | -0.3637306E-01 |
| 104 | -1.972822 | 2.692919 | 1.502216 | 0.1220035E+00 | 0.4881480E+00 | 0.7701864E+00 | 0.4236579E+01 | 0.1804933E-01 | 0.1675279E+00 | -0.2130188E+00 | -0.4549090E-01 |
| 110 | 0.572215 | 3.245520 | 0.685506 | 0.1443629E+00 | 0.6016081E+00 | 0.1166504E+01 | 0.4550498E+01 | 0.1425340E-01 | 0.2143354E+00 | -0.2782688E+00 | -0.6393336E-01 |
| 117 | 1.830098 | 2.370952 | -1.554765 | 0.1314298E+00 | 0.5554665E+00 | 0.9607648E+00 | 0.4214815E+01 | 0.9553439E-02 | 0.1901273E+00 | -0.2413879E+00 | -0.5126064E-01 |
| 118 | 1.838300 | 2.385580 | 1.573776 | 0.1249998E+00 | 0.5269971E+00 | 0.8461375E+00 | 0.4086208E+01 | 0.9086470E-02 | 0.1775587E+00 | -0.2233681E+00 | -0.4580939E-01 |
| 119 | 3.239529 | -2.326651 | -2.214693 | 0.2199568E+00 | 0.7937621E+00 | 0.2542523E+01 | 0.6958014E+01 | 0.1542297E-01 | 0.3624190E+00 | -0.5263974E+00 | -0.1639785E+00 |
| 120 | 3.278757 | -2.282706 | 2.212506 | 0.2304610E+00 | 0.8415081E+00 | 0.2841996E+01 | 0.7093881E+01 | 0.1698287E-01 | 0.3889829E+00 | -0.5675889E+00 | -0.1786059E+00 |
| 121 | 2.786844 | -1.721375 | -0.865890 | 0.1289930E+00 | 0.5221554E+00 | 0.8801943E+00 | 0.4346006E+01 | 0.9298892E-02 | 0.1815797E+00 | -0.2326205E+00 | -0.5104081E-01 |
| 122 | 2.794006 | -1.713430 | 0.856394 | 0.1442047E+00 | 0.5863941E+00 | 0.1140974E+01 | 0.4660036E+01 | 0.8460076E-02 | 0.2115914E+00 | -0.2765843E+00 | -0.6499288E-01 |
| 127 | -0.493258 | 2.382556 | 0.009998 | 0.3942765E-01 | 0.1551852E+00 | 0.5631938E-01 | 0.2028138E+01 | 0.1410873E-01 | 0.3897825E-01 | -0.3916020E-01 | -0.1819442E-03 |
| 128 | 0.871659 | -0.674158 | 3.478535 | 0.1452848E+00 | 0.5813462E+00 | 0.1131098E+01 | 0.4759323E+01 | 0.5557616E-01 | 0.2121750E+00 | -0.2790134E+00 | -0.6683841E-01 |
| 129 | 0.864544 | -0.676556 | -3.490015 | 0.1503872E+00 | 0.6012436E+00 | 0.1219527E+01 | 0.4874324E+01 | 0.5816297E-01 | 0.2223179E+00 | -0.2943250E+00 | -0.7200703E-01 |
| 130 | 0.464859 | -0.021876 | -2.355605 | 0.4687395E-01 | 0.1858667E+00 | 0.8609010E-01 | 0.2259249E+01 | 0.1120992E-01 | 0.4847442E-01 | -0.5048216E-01 | -0.2007737E-02 |
| 132 | -2.110981 | -2.919723 | -1.686393 | 0.2330670E+00 | 0.8903879E+00 | 0.3006324E+01 | 0.6831280E+01 | 0.1045092E-01 | 0.4018350E+00 | -0.5810730E+00 | -0.1792380E+00 |
| 133 | -2.116985 | -2.909037 | 1.682300 | 0.2318203E+00 | 0.8931949E+00 | 0.2990596E+01 | 0.6749208E+01 | 0.1214115E-01 | 0.4000474E+00 | -0.5767961E+00 | -0.1767487E+00 |
| 134 | -1.715021 | 1.530004 | -0.849600 | 0.3426404E-01 | 0.1378799E+00 | 0.4259318E-01 | 0.1806522E+01 | 0.2398030E-01 | 0.3335844E-01 | -0.3224691E-01 | 0.1111533E-02 |
| 135 | -1.702697 | 1.519994 | 0.846703 | 0.4322858E-01 | 0.1699429E+00 | 0.7016015E-01 | 0.2159046E+01 | 0.2184965E-01 | 0.4361192E-01 | -0.4473811E-01 | -0.1126194E-02 |
| 136 | -1.807486 | 1.567912 | 2.355751 | 0.1343984E+00 | 0.5578112E+00 | 0.9981233E+00 | 0.4356285E+01 | 0.8335588E-02 | 0.1942179E+00 | -0.2489830E+00 | -0.5476510E-01 |
| 137 | -1.821847 | 1.584356 | -2.386551 | 0.1318189E+00 | 0.5440482E+00 | 0.9379636E+00 | 0.4324529E+01 | 0.1132643E-01 | 0.1887060E+00 | -0.2414000E+00 | -0.5269400E-01 |
| 138 | -0.569513 | -0.681578 | 3.203211 | 0.1487242E+00 | 0.6326672E+00 | 0.1264598E+01 | 0.4547162E+01 | 0.2031997E-01 | 0.2253129E+00 | -0.2924590E+00 | -0.6714608E-01 |
| 139 | -0.051956 | 0.012440 | -4.474103 | 0.2383190E+00 | 0.8788061E+00 | 0.3075336E+01 | 0.7183201E+01 | 0.1307796E-02 | 0.4094944E+00 | -0.5992873E+00 | -0.1897929E+00 |
| 140 | -0.568221 | -0.663988 | -3.197871 | 0.1464381E+00 | 0.6231987E+00 | 0.1223732E+01 | 0.4498595E+01 | 0.1686286E-01 | 0.2206797E+00 | -0.2855598E+00 | -0.6488005E-01 |
| 141 | -0.056212 | 0.003220 | 4.470282 | 0.2384392E+00 | 0.8790453E+00 | 0.3077488E+01 | 0.7187282E+01 | 0.1159298E-02 | 0.4097554E+00 | -0.5997494E+00 | -0.1899940E+00 |
| 142 | -0.562066 | 0.725333 | -3.226967 | 0.1409731E+00 | 0.5872293E+00 | 0.1103890E+01 | 0.4480905E+01 | 0.1235135E-01 | 0.2075098E+00 | -0.2682123E+00 | -0.6070251E-01 |
| 143 | -0.411776 | 0.466501 | 0.011930 | 0.1957570E+00 | 0.6494059E+00 | 0.2001904E+01 | 0.7003134E+01 | 0.7656985E-02 | 0.2977292E+00 | -0.4331069E+00 | -0.1353777E+00 |
| 144 | -0.563616 | 0.710629 | 3.212454 | 0.1462218E+00 | 0.6103695E+00 | 0.1196404E+01 | 0.4581845E+01 | 0.1225688E-01 | 0.2182540E+00 | -0.2839156E+00 | -0.6566164E-01 |
| 145 | 0.461871 | -0.052198 | 2.353965 | 0.4692997E-01 | 0.1856688E+00 | 0.8604544E-01 | 0.2266165E+01 | 0.1320162E-01 | 0.4847630E-01 | -0.5053540E-01 | -0.2059102E-02 |
| 146 | 2.961539 | -0.834117 | -1.980670 | 0.7606556E-01 | 0.3100990E+00 | 0.2746216E+00 | 0.3034540E+01 | 0.1394002E-02 | 0.9089184E-01 | -0.1042589E+00 | -0.1336708E-01 |
| 147 | 2.965619 | -0.810978 | 1.973010 | 0.7934038E-01 | 0.3203523E+00 | 0.2990957E+00 | 0.3151198E+01 | 0.8628133E-03 | 0.9545429E-01 | -0.1108205E+00 | -0.1536621E-01 |
| 148 | 2.835506 | 1.760418 | 0.895006 | 0.1246874E+00 | 0.5194276E+00 | 0.8351608E+00 | 0.4128503E+01 | 0.1569066E-01 | 0.1759237E+00 | -0.2219905E+00 | -0.4606679E-01 |
| 149 | 3.226774 | 2.339429 | -2.227965 | 0.2375822E+00 | 0.8543432E+00 | 0.2997284E+01 | 0.7350845E+01 | 0.6709580E-02 | 0.4040632E+00 | -0.5945406E+00 | -0.1904774E+00 |
| 150 | 2.839590 | 1.747081 | -0.866042 | 0.1469254E+00 | 0.6125504E+00 | 0.1211700E+01 | 0.4602208E+01 | 0.1948190E-01 | 0.2195536E+00 | -0.2859696E+00 | -0.6641597E-01 |
| 151 | 3.218086 | 2.361676 | 2.255328 | 0.2269365E+00 | 0.7984255E+00 | 0.2666757E+01 | 0.7287063E+01 | 0.7141479E-02 | 0.3754950E+00 | -0.5513835E+00 | -0.1758886E+00 |
| 152 | -0.828609 | 3.513046 | 0.711249 | 0.1505261E+00 | 0.5937357E+00 | 0.1209773E+01 | 0.4943558E+01 | 0.3801447E-01 | 0.2212546E+00 | -0.2940752E+00 | -0.7282064E-01 |
| 153 | -0.832691 | 3.519538 | -0.709721 | 0.1546650E+00 | 0.6103296E+00 | 0.1284285E+01 | 0.5031554E+01 | 0.4067806E-01 | 0.2296760E+00 | -0.3067696E+00 | -0.7709362E-01 |
| 155 | 1.650312 | -0.949925 | -1.529672 | 0.3272510E-01 | 0.1297699E+00 | 0.3825102E-01 | 0.1777901E+01 | 0.4254700E-01 | 0.3124156E-01 | -0.3004066E-01 | 0.1200905E-02 |
| 156 | 1.992555 | 1.540171 | -2.683111 | 0.1345761E+00 | 0.5322193E+00 | 0.9512491E+00 | 0.4575823E+01 | 0.2340689E-01 | 0.1901758E+00 | -0.2472967E+00 | -0.5712096E-01 |
| 157 | 1.463713 | -3.081124 | 0.011976 | 0.7785989E-02 | 0.3214383E-01 | 0.1790463E-02 | 0.6557001E+00 | 0.4888679E+00 | 0.6235500E-02 | -0.4435045E-02 | 0.1800456E-02 |
| 158 | -0.466803 | -0.569678 | -0.006724 | 0.2040452E+00 | 0.7335113E+00 | 0.2350082E+01 | 0.6643806E+01 | 0.3802153E-01 | 0.3253064E+00 | -0.4672349E+00 | -0.1419285E+00 |
| 159 | 0.569937 | 3.239298 | -0.688985 | 0.1462010E+00 | 0.6106388E+00 | 0.1201805E+01 | 0.4578740E+01 | 0.1482580E-01 | 0.2182713E+00 | -0.2838829E+00 | -0.6561162E-01 |
| 160 | -2.994530 | 2.047485 | 0.790063 | 0.1451978E+00 | 0.5720169E+00 | 0.1119907E+01 | 0.4832121E+01 | 0.4218044E-01 | 0.2105051E+00 | -0.2780060E+00 | -0.6750088E-01 |
| 161 | -3.216823 | 2.215948 | -2.324940 | 0.2241271E+00 | 0.8037681E+00 | 0.2629775E+01 | 0.7089895E+01 | 0.7627030E-02 | 0.3714043E+00 | -0.5418666E+00 | -0.1704623E+00 |
| 162 | -3.208032 | 2.205727 | 2.293131 | 0.2347128E+00 | 0.8619541E+00 | 0.2963182E+01 | 0.7139872E+01 | 0.7250934E-02 | 0.4000857E+00 | -0.5846830E+00 | -0.1845972E+00 |
| 163 | 0.294068 | -0.090931 | 0.514532 | 0.1977966E+00 | 0.6645819E+00 | 0.2084854E+01 | 0.6962462E+01 | 0.8789934E-02 | 0.3035606E+00 | -0.4409757E+00 | -0.1374151E+00 |
| 164 | 0.292982 | -0.067699 | -0.513034 | 0.1980300E+00 | 0.6658641E+00 | 0.2092714E+01 | 0.6962727E+01 | 0.2173325E-02 | 0.3041536E+00 | -0.4418412E+00 | -0.1376876E+00 |
| 165 | 1.984104 | -1.547908 | -2.691495 | 0.1180443E+00 | 0.4530540E+00 | 0.6919439E+00 | 0.4320541E+01 | 0.2578967E-01 | 0.1570689E+00 | -0.2008744E+00 | -0.4380543E-01 |
| 166 | 1.996254 | -1.535250 | 2.686009 | 0.1297428E+00 | 0.5036281E+00 | 0.8689847E+00 | 0.4549620E+01 | 0.2344426E-01 | 0.1794095E+00 | -0.2329120E+00 | -0.5350251E-01 |
| 167 | 1.993415 | 1.554778 | 2.704207 | 0.1305412E+00 | 0.5125611E+00 | 0.8731007E+00 | 0.4516274E+01 | 0.3773312E-01 | 0.1818796E+00 | -0.2356190E+00 | -0.5373936E-01 |
| 168 | 1.896937 | -2.539461 | -1.648590 | 0.2258252E+00 | 0.8576122E+00 | 0.2797953E+01 | 0.6728882E+01 | 0.1968207E-01 | 0.3833842E+00 | -0.5523653E+00 | -0.1689811E+00 |
| 169 | 1.929352 | -2.574082 | 1.662488 | 0.2358266E+00 | 0.9039856E+00 | 0.3100385E+01 | 0.6861823E+01 | 0.1181578E-01 | 0.4091222E+00 | -0.5922479E+00 | -0.1831257E+00 |
| 170 | 3.015935 | 0.850189 | -1.993670 | 0.1844749E+00 | 0.7229242E+00 | 0.1865938E+01 | 0.5698349E+01 | 0.4712948E-01 | 0.2921321E+00 | -0.4035332E+00 | -0.1114011E+00 |
| 171 | 3.007175 | 0.883232 | 2.005425 | 0.1735469E+00 | 0.6774390E+00 | 0.1612884E+01 | 0.5492514E+01 | 0.5663409E-01 | 0.2679416E+00 | -0.3665235E+00 | -0.9858188E-01 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 53 | 1.674473 | -0.788288 | -0.022615 | 0.8247024E-02 | 0.3499573E-01 | 0.9461706E-03 | 0.6628678E+00 | -0.1410106E+01 | 0.6799186E-02 | -0.4849439E-02 | 0.1949747E-02 |
| 54 | -1.734994 | 0.019975 | -0.751886 | 0.9041357E-02 | 0.3808036E-01 | 0.1199268E-02 | 0.7100706E+00 | -0.1487620E+01 | 0.7473382E-02 | -0.5426675E-02 | 0.2046707E-02 |
| 55 | -2.975999 | -0.332166 | -0.013445 | 0.5235557E-02 | 0.2127826E-01 | 0.3845022E-03 | 0.5112288E+00 | -0.1471590E+01 | 0.3999628E-02 | -0.2679693E-02 | 0.1319936E-02 |
| 65 | -2.127910 | 1.707194 | -0.199995 | 0.2291627E-01 | 0.8759415E-01 | 0.9791181E-02 | 0.1454492E+01 | -0.2990461E+01 | 0.1990756E-01 | -0.1791659E-01 | 0.1990973E-02 |
| 68 | -2.189781 | -1.731958 | 0.082614 | 0.2891341E-01 | 0.1206811E+00 | 0.2072329E-01 | 0.1555271E+01 | -0.6317569E+01 | 0.2793402E-01 | -0.2569775E-01 | 0.2236269E-02 |
| 69 | -1.723655 | -0.012284 | 0.743772 | 0.9534860E-02 | 0.4038591E-01 | 0.1342284E-02 | 0.7315441E+00 | -0.1481836E+01 | 0.7961987E-02 | -0.5827498E-02 | 0.2134489E-02 |
| 70 | -1.772732 | 0.040760 | -2.465190 | 0.1159573E-01 | 0.5659496E-01 | 0.2180201E-02 | 0.7233226E+00 | -0.1283290E+01 | 0.1113818E-01 | -0.8127615E-02 | 0.3010563E-02 |
| 72 | -0.272941 | -2.557157 | -1.172885 | 0.3053784E-02 | 0.1218086E-01 | 0.1092885E-03 | 0.3636350E+00 | -0.1315085E+01 | 0.2214701E-02 | -0.1384188E-02 | 0.8305140E-03 |
| 74 | -0.212442 | -2.511556 | -1.906812 | 0.3122090E-02 | 0.1242953E-01 | 0.1365870E-03 | 0.3697436E+00 | -0.1554259E+01 | 0.2263078E-02 | -0.1418773E-02 | 0.8443052E-03 |
| 75 | -0.181516 | -2.559236 | 1.939880 | 0.2873726E-02 | 0.1134243E-01 | 0.1123473E-03 | 0.3528982E+00 | -0.1540959E+01 | 0.2057185E-02 | -0.1278763E-02 | 0.7784222E-03 |
| 78 | -0.134966 | 2.210660 | -2.002548 | 0.5400125E-02 | 0.2240632E-01 | 0.5834680E-03 | 0.5111900E+00 | -0.3201852E+01 | 0.4211632E-02 | -0.2821684E-02 | 0.1389948E-02 |
| 79 | 0.529056 | 1.536754 | -0.830960 | 0.7925602E-02 | 0.3297928E-01 | 0.8446069E-03 | 0.6583028E+00 | -0.1416104E+01 | 0.6401145E-02 | -0.4557470E-02 | 0.1843675E-02 |
| 80 | 2.053281 | 0.045290 | 2.854274 | 0.1211169E-01 | 0.5687402E-01 | 0.2036195E-02 | 0.7739395E+00 | -0.1215240E+01 | 0.1131305E-01 | -0.8407588E-02 | 0.2905458E-02 |
| 81 | 2.044845 | 0.017673 | -2.848230 | 0.1210431E-01 | 0.5646063E-01 | 0.2017442E-02 | 0.7788146E+00 | -0.1219148E+01 | 0.1124229E-01 | -0.8369416E-02 | 0.2872870E-02 |
| 82 | 1.330912 | 0.761551 | -2.180380 | 0.2284885E-01 | 0.8581629E-01 | 0.9345296E-02 | 0.1477353E+01 | -0.2908871E+01 | 0.1958525E-01 | -0.1771643E-01 | 0.1868820E-02 |
| 84 | 1.706307 | 0.776491 | 0.033762 | 0.6301643E-02 | 0.2494847E-01 | 0.4873604E-03 | 0.5938255E+00 | -0.1422739E+01 | 0.4775372E-02 | -0.3313626E-02 | 0.1461746E-02 |
| 86 | 1.393831 | 0.772104 | 2.131977 | 0.2031161E-01 | 0.7615078E-01 | 0.6715666E-02 | 0.1368294E+01 | -0.2306327E+01 | 0.1703332E-01 | -0.1502895E-01 | 0.2004372E-02 |
| 90 | 2.109020 | -0.295014 | -1.675949 | 0.2007477E-01 | 0.7552394E-01 | 0.6755121E-02 | 0.1352943E+01 | -0.2401905E+01 | 0.1684481E-01 | -0.1480863E-01 | 0.2036178E-02 |
| 91 | 1.332362 | -0.818936 | 2.212150 | 0.2633237E-01 | 0.1038785E+00 | 0.1455702E-01 | 0.1546099E+01 | -0.3723559E+01 | 0.2400502E-01 | -0.2204041E-01 | 0.1964608E-02 |
| 92 | 2.105209 | -0.065506 | 1.668131 | 0.2067766E-01 | 0.8256883E-01 | 0.9912349E-02 | 0.1300068E+01 | -0.1175968E+02 | 0.1823418E-01 | -0.1582616E-01 | 0.2408024E-02 |
| 99 | -0.584327 | 0.822870 | -1.565270 | 0.8280260E-02 | 0.3407238E-01 | 0.9060839E-03 | 0.6854105E+00 | -0.1419985E+01 | 0.6651795E-02 | -0.4785495E-02 | 0.1866300E-02 |
| 100 | 1.789679 | 2.527487 | 0.006785 | 0.1237155E-01 | 0.6189902E-01 | 0.2551749E-02 | 0.7367210E+00 | -0.1250563E+01 | 0.1221660E-01 | -0.8958443E-02 | 0.3258155E-02 |
| 101 | -2.016796 | 2.901199 | -0.006233 | 0.1256701E-01 | 0.5894776E-01 | 0.2134959E-02 | 0.7940823E+00 | -0.1192200E+01 | 0.1177502E-01 | -0.8813095E-02 | 0.2961923E-02 |
| 105 | -0.602343 | -0.831033 | -1.534597 | 0.9637326E-02 | 0.4158291E-01 | 0.1385143E-02 | 0.7232568E+00 | -0.1450399E+01 | 0.8183615E-02 | -0.5971503E-02 | 0.2212112E-02 |
| 108 | -1.189068 | 2.330969 | 0.680380 | 0.2510994E-01 | 0.1002099E+00 | 0.1409567E-01 | 0.1480625E+01 | -0.5328742E+01 | 0.2288388E-01 | -0.2071528E-01 | 0.2168603E-02 |
| 109 | -1.759992 | 0.009232 | 2.458921 | 0.1171886E-01 | 0.5728037E-01 | 0.2230068E-02 | 0.7273604E+00 | -0.1282199E+01 | 0.1128271E-01 | -0.8245321E-02 | 0.3037386E-02 |
| 111 | -0.221716 | -2.548802 | 1.155531 | 0.2669632E-02 | 0.1053676E-01 | 0.8174928E-04 | 0.3359889E+00 | -0.1302327E+01 | 0.1903637E-02 | -0.1173083E-02 | 0.7305539E-03 |
| 113 | 0.573045 | 1.509399 | 0.871331 | 0.7501091E-02 | 0.3080705E-01 | 0.7543838E-03 | 0.6429400E+00 | -0.1440591E+01 | 0.5959804E-02 | -0.4217845E-02 | 0.1741959E-02 |
| 115 | 0.108190 | 2.043633 | 2.154321 | 0.5394131E-02 | 0.2221688E-01 | 0.6046377E-03 | 0.5145953E+00 | -0.5078981E+01 | 0.4179176E-02 | -0.2804132E-02 | 0.1375044E-02 |
| 123 | 1.723804 | -2.805610 | 0.008027 | 0.7375670E-02 | 0.3339641E-01 | 0.1108124E-02 | 0.5766548E+00 | -0.1831890E+01 | 0.6368493E-02 | -0.4387884E-02 | 0.1980609E-02 |
| 124 | -0.625274 | -0.867033 | 1.524248 | 0.9405598E-02 | 0.4028245E-01 | 0.1298783E-02 | 0.7169265E+00 | -0.1449220E+01 | 0.7917056E-02 | -0.5763500E-02 | 0.2153556E-02 |
| 125 | -0.545122 | 0.775761 | 1.580936 | 0.8829257E-02 | 0.3678903E-01 | 0.1043549E-02 | 0.7064830E+00 | -0.1407981E+01 | 0.7214457E-02 | -0.5231655E-02 | 0.1982802E-02 |
| 126 | -1.343677 | 2.224881 | -0.761288 | 0.2275737E-01 | 0.8771537E-01 | 0.9843082E-02 | 0.1435735E+01 | -0.3018491E+01 | 0.1986656E-01 | -0.1780428E-01 | 0.2062281E-02 |
| 131 | 3.021094 | 0.082904 | 0.102651 | 0.4663389E-02 | 0.1884477E-01 | 0.4360230E-03 | 0.4759834E+00 | -0.5112823E+01 | 0.3514536E-02 | -0.2317880E-02 | 0.1196656E-02 |
| 154 | 1.382637 | -0.844837 | -2.164251 | 0.2368325E-01 | 0.9178856E-01 | 0.1013683E-01 | 0.1466313E+01 | -0.2454444E+01 | 0.2090604E-01 | -0.1886495E-01 | 0.2041097E-02 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 62 | -2.380582 | -0.016481 | -0.016548 | 0.4824917E-02 | 0.2017571E-01 | 0.2013547E-03 | 0.4705446E+00 | -0.6270130E+00 | 0.3758184E-02 | -0.2472440E-02 | 0.1285744E-02 |
| 76 | -0.168117 | -2.275493 | 1.463425 | 0.2570439E-02 | 0.1028420E-01 | 0.6254744E-04 | 0.3231878E+00 | -0.5604192E+00 | 0.1852522E-02 | -0.1133994E-02 | 0.7185281E-03 |
| 88 | 1.149092 | 1.486622 | 0.031075 | 0.4177761E-02 | 0.1692869E-01 | 0.1060147E-03 | 0.4411258E+00 | -0.1201976E+00 | 0.3132601E-02 | -0.2033031E-02 | 0.1099571E-02 |
| 93 | 2.327010 | 0.081262 | 0.015704 | 0.3736770E-02 | 0.1537721E-01 | 0.1026825E-03 | 0.4032393E+00 | -0.3280276E+00 | 0.2821231E-02 | -0.1798159E-02 | 0.1023072E-02 |
| 94 | 1.843618 | -0.006078 | -2.535048 | 0.1150606E-01 | 0.5183886E-01 | 0.1039654E-02 | 0.7795345E+00 | -0.4604886E+00 | 0.1032357E-01 | -0.7687420E-02 | 0.2636148E-02 |
| 95 | 1.840390 | 0.031825 | 2.527795 | 0.1142698E-01 | 0.5174487E-01 | 0.1007256E-02 | 0.7720259E+00 | -0.4480617E+00 | 0.1028866E-01 | -0.7641104E-02 | 0.2647557E-02 |
| 103 | -1.823816 | 2.592010 | -0.016892 | 0.1199109E-01 | 0.5403200E-01 | 0.1101079E-02 | 0.8011738E+00 | -0.5412811E+00 | 0.1080904E-01 | -0.8110085E-02 | 0.2698957E-02 |
| 106 | -1.162706 | 0.038168 | -1.570745 | 0.5018943E-02 | 0.2077125E-01 | 0.1559636E-03 | 0.4880949E+00 | -0.2797191E+00 | 0.3884306E-02 | -0.2575799E-02 | 0.1308506E-02 |
| 107 | -1.149530 | -0.013561 | 1.575642 | 0.5170765E-02 | 0.2151065E-01 | 0.1664051E-03 | 0.4953182E+00 | -0.2927656E+00 | 0.4029051E-02 | -0.2680439E-02 | 0.1348612E-02 |
| 112 | -0.193153 | -2.239498 | -1.512422 | 0.2899043E-02 | 0.1165388E-01 | 0.8448117E-04 | 0.3485248E+00 | -0.6666909E+00 | 0.2111549E-02 | -0.1309628E-02 | 0.8019203E-03 |
| 114 | 0.067835 | 1.597474 | 1.647187 | 0.4374966E-02 | 0.1818089E-01 | 0.1442205E-03 | 0.4435635E+00 | -0.3108667E+00 | 0.3366165E-02 | -0.2187106E-02 | 0.1179059E-02 |
| 116 | -0.008920 | 1.632350 | -1.620280 | 0.4369974E-02 | 0.1816990E-01 | 0.1439832E-03 | 0.4429880E+00 | -0.3412540E+00 | 0.3363694E-02 | -0.2184913E-02 | 0.1178782E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 145 | 1 | 13 | 2.395949 | 2.397326 | 27 |
| 2 | 144 | 1 | 24 | 1.923971 | 1.924475 | 24 |
| 3 | 138 | 1 | 26 | 1.914485 | 1.914882 | 23 |
| 4 | 89 | 1 | 33 | 1.948259 | 1.948846 | 26 |
| 5 | 128 | 1 | 39 | 1.935034 | 1.935664 | 26 |
| 6 | 141 | 1 | 41 | 1.745777 | 1.745783 | 21 |
| 7 | 163 | 2 | 13 | 1.568984 | 1.569017 | 19 |
| 8 | 158 | 2 | 14 | 1.552920 | 1.553017 | 23 |
| 9 | 164 | 2 | 15 | 1.568462 | 1.568503 | 19 |
| 10 | 143 | 2 | 16 | 1.573500 | 1.573513 | 22 |
| 11 | 130 | 3 | 15 | 2.395829 | 2.397241 | 27 |
| 12 | 140 | 3 | 23 | 1.920296 | 1.920675 | 23 |
| 13 | 142 | 3 | 25 | 1.938769 | 1.939254 | 23 |
| 14 | 129 | 3 | 34 | 1.921588 | 1.922189 | 27 |
| 15 | 87 | 3 | 40 | 1.938359 | 1.938959 | 25 |
| 16 | 139 | 3 | 43 | 1.745957 | 1.745963 | 21 |
| 17 | 127 | 4 | 16 | 2.466697 | 2.467897 | 29 |
| 18 | 110 | 4 | 22 | 1.929604 | 1.930080 | 25 |
| 19 | 159 | 4 | 27 | 1.923954 | 1.924336 | 23 |
| 20 | 152 | 4 | 35 | 1.922913 | 1.923453 | 26 |
| 21 | 153 | 4 | 38 | 1.912515 | 1.913030 | 27 |
| 22 | 77 | 4 | 44 | 1.749219 | 1.749227 | 25 |
| 23 | 96 | 5 | 13 | 2.480236 | 2.481352 | 29 |
| 24 | 122 | 5 | 18 | 1.930076 | 1.930525 | 23 |
| 25 | 169 | 5 | 28 | 1.750016 | 1.750041 | 22 |
| 26 | 147 | 5 | 29 | 2.179803 | 2.180313 | 25 |
| 27 | 166 | 5 | 39 | 1.981405 | 1.981968 | 23 |
| 28 | 120 | 5 | 45 | 1.759139 | 1.759169 | 23 |
| 29 | 83 | 6 | 15 | 2.577862 | 2.578898 | 33 |
| 30 | 150 | 6 | 20 | 1.921070 | 1.921523 | 23 |
| 31 | 117 | 6 | 27 | 1.965684 | 1.966086 | 23 |
| 32 | 170 | 6 | 31 | 1.843834 | 1.844207 | 23 |
| 33 | 156 | 6 | 40 | 1.965370 | 1.965927 | 27 |
| 34 | 149 | 6 | 46 | 1.747560 | 1.747569 | 21 |
| 35 | 134 | 7 | 16 | 2.512016 | 2.512933 | 29 |
| 36 | 61 | 7 | 19 | 1.813363 | 1.813809 | 22 |
| 37 | 137 | 7 | 25 | 1.941434 | 1.941904 | 23 |
| 38 | 64 | 7 | 32 | 1.977608 | 1.978344 | 23 |
| 39 | 102 | 7 | 38 | 2.023459 | 2.024248 | 24 |
| 40 | 161 | 7 | 47 | 1.743173 | 1.743200 | 22 |
| 41 | 52 | 8 | 14 | 2.392121 | 2.393807 | 27 |
| 42 | 98 | 8 | 17 | 2.180077 | 2.180450 | 26 |
| 43 | 56 | 8 | 26 | 1.963683 | 1.964115 | 25 |
| 44 | 59 | 8 | 30 | 1.951264 | 1.951855 | 23 |
| 45 | 133 | 8 | 37 | 1.755820 | 1.755836 | 23 |
| 46 | 60 | 8 | 48 | 1.759147 | 1.759171 | 22 |
| 47 | 67 | 9 | 14 | 2.355592 | 2.357269 | 30 |
| 48 | 97 | 9 | 19 | 2.218779 | 2.219258 | 26 |
| 49 | 66 | 9 | 23 | 1.959657 | 1.960082 | 27 |
| 50 | 58 | 9 | 30 | 1.946053 | 1.946643 | 23 |
| 51 | 132 | 9 | 36 | 1.753799 | 1.753812 | 23 |
| 52 | 57 | 9 | 49 | 1.759918 | 1.759939 | 23 |
| 53 | 135 | 10 | 16 | 2.431073 | 2.432092 | 28 |
| 54 | 63 | 10 | 17 | 1.826148 | 1.826525 | 22 |
| 55 | 136 | 10 | 24 | 1.957109 | 1.957462 | 26 |
| 56 | 160 | 10 | 32 | 1.936474 | 1.936965 | 23 |
| 57 | 104 | 10 | 35 | 2.006072 | 2.006643 | 25 |
| 58 | 162 | 10 | 50 | 1.751893 | 1.751903 | 21 |
| 59 | 85 | 11 | 13 | 2.645015 | 2.645804 | 29 |
| 60 | 148 | 11 | 20 | 1.962105 | 1.962702 | 24 |
| 61 | 118 | 11 | 22 | 1.962419 | 1.963096 | 23 |
| 62 | 171 | 11 | 29 | 1.842184 | 1.842752 | 22 |
| 63 | 167 | 11 | 33 | 1.954018 | 1.954702 | 23 |
| 64 | 151 | 11 | 51 | 1.738619 | 1.738635 | 21 |
| 65 | 155 | 12 | 15 | 2.529053 | 2.530157 | 29 |
| 66 | 121 | 12 | 18 | 1.950431 | 1.950994 | 23 |
| 67 | 168 | 12 | 21 | 1.740277 | 1.740362 | 22 |
| 68 | 146 | 12 | 31 | 2.176457 | 2.177197 | 25 |
| 69 | 165 | 12 | 34 | 1.996872 | 1.997622 | 23 |
| 70 | 119 | 12 | 42 | 1.750527 | 1.750574 | 22 |
| 71 | 157 | 21 | 28 | 2.993710 | 3.003444 | 33 |
| 72 | 71 | 21 | 36 | 3.205830 | 3.208068 | 35 |
| 73 | 73 | 28 | 37 | 3.255864 | 3.257552 | 35 |
Timing
| Factor | |
|---|---|
| Cpu | 49072.24 |
| System | 409.54 |
| Elapsed | 50365.42 |
Report data
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