GENERAL INFO
| Title: | /AsTaW As01Ta05W06O39-1H-iso-21793410 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/114721 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HAsO39Ta5W6 |
| 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: | -11 |
| 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 | 0.77 |
| System | 0.04 |
| Elapsed | 1.51 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.48 |
| System | 0.07 |
| Elapsed | 2.24 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 2.69 |
| System | 0.08 |
| Elapsed | 3.36 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.00 |
| System | 0.05 |
| Elapsed | 1.68 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 2.67 |
| System | 0.08 |
| Elapsed | 3.56 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -355.9062 | eV |
| Kinetic Energy | 414.3916 | eV |
| Coulomb (Steric+OrbInt) Energy | 48.4701 | eV |
| XC Energy | -435.4403 | eV |
| Solvation | -143.7106 | eV |
| Total Bonding Energy | -472.1954 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000060759 |
| Orthogonalized Fragments: | 0.00040235584280 |
| SCF: | 0.00030429844205 |
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 |
|---|---|---|---|
| 11.36793399 | 9.68654894 | 5.27153020 | 15.83818752 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -31.93585376 | 18.48415792 | -31.21441524 | 10.32376001 | 27.53244140 | 21.61209374 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 3.697710 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 49.551 | 41.807 | 239.757 | 331.116 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 123.232 | 125.009 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 219.588 | 225.549 | |
| G (kJ.mol-1 // kcal.mol-1) | -45447.5 // -10862.2 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| Ta | 0.093480 | -2.599085 | 2.605254 |
| Ta | 2.406812 | -2.739154 | 0.009336 |
| Ta | -2.592939 | 2.525952 | 0.080203 |
| Ta | -2.612079 | -2.622890 | -0.132817 |
| Ta | -2.650233 | -0.252901 | -2.722720 |
| As | -0.080772 | -0.093739 | -0.061014 |
| W | 0.073197 | 2.513744 | -2.559521 |
| W | -0.106019 | 2.558489 | 2.558590 |
| W | 2.580986 | 2.555282 | -0.121789 |
| W | -2.577432 | 0.094645 | 2.574780 |
| W | 2.586749 | -0.155336 | 2.563306 |
| W | 2.538434 | -0.005516 | -2.646878 |
| O | 0.946161 | -1.053371 | 0.935897 |
| O | -1.091845 | -1.046035 | -1.018090 |
| O | 0.938920 | 0.906225 | -1.041597 |
| O | -0.978221 | 0.957806 | 0.981321 |
| O | -3.088412 | -1.110922 | 1.235838 |
| O | 2.928456 | -1.170298 | -1.221647 |
| O | -3.039800 | 1.186640 | -1.144659 |
| O | 2.997705 | 1.191575 | 1.188409 |
| O | 1.466300 | -1.092628 | -3.524929 |
| O | 1.132273 | 1.150244 | 2.988707 |
| O | -1.136241 | 1.217772 | -3.081220 |
| O | -1.187269 | -1.071496 | 3.101510 |
| O | -1.086770 | 3.087951 | -1.177591 |
| O | -1.252881 | -3.053583 | 1.296870 |
| O | 1.147692 | 3.022408 | 1.163667 |
| O | 1.198628 | -3.473411 | -1.148160 |
| O | 3.461498 | -1.439649 | 1.579900 |
| O | -3.534076 | -1.650441 | -1.590975 |
| O | 3.468100 | 1.570797 | -1.419297 |
| O | -3.452143 | 1.557934 | 1.637954 |
| O | 1.549462 | -1.426979 | 3.515550 |
| O | 1.602499 | 1.599311 | -3.382949 |
| O | -1.501402 | 1.557750 | 3.461607 |
| O | -1.904198 | -1.365318 | -3.965151 |
| O | -1.544790 | -3.820397 | -1.310153 |
| O | -1.449283 | 3.473756 | 1.580148 |
| O | 1.561128 | -3.512720 | 1.666702 |
| O | 1.533016 | 3.438136 | -1.460722 |
| O | -0.231298 | -3.759325 | 3.960962 |
| O | 4.010897 | -0.053960 | -3.645235 |
| O | -0.152289 | 3.780853 | -3.772676 |
| O | 0.283950 | 3.748892 | 3.806584 |
| O | 3.880295 | -3.803632 | -0.180478 |
| O | 3.764784 | 3.806911 | 0.268684 |
| O | -3.816392 | 3.843286 | -0.206211 |
| O | -3.948564 | -3.774081 | 0.281881 |
| O | -4.074057 | 0.397819 | -3.678634 |
| O | -3.772547 | -0.183714 | 3.849087 |
| O | 3.784301 | 0.286376 | 3.788255 |
| H | -0.565271 | -3.579272 | -1.271591 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 52 |
| 3,-1 | 75 |
| 3,+1 | 35 |
| 3,+3 | 11 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 0.093480 | -2.599085 | 2.605254 | 0.3882647E+07 |
| 2 | 2.406812 | -2.739154 | 0.009336 | 0.3882647E+07 |
| 3 | -2.592939 | 2.525952 | 0.080203 | 0.3882647E+07 |
| 4 | -2.612079 | -2.622890 | -0.132817 | 0.3882647E+07 |
| 5 | -2.650233 | -0.252901 | -2.722720 | 0.3882647E+07 |
| 6 | -0.080772 | -0.093739 | -0.061014 | 0.4276093E+05 |
| 7 | 0.073197 | 2.513744 | -2.559521 | 0.4361415E+07 |
| 8 | -0.106019 | 2.558489 | 2.558590 | 0.4361415E+07 |
| 9 | 2.580986 | 2.555282 | -0.121789 | 0.4361415E+07 |
| 10 | -2.577432 | 0.094645 | 2.574780 | 0.4361415E+07 |
| 11 | 2.586749 | -0.155336 | 2.563306 | 0.4361415E+07 |
| 12 | 2.538434 | -0.005516 | -2.646878 | 0.4361415E+07 |
| 13 | 0.946161 | -1.053371 | 0.935897 | 0.3190051E+03 |
| 14 | -1.091845 | -1.046035 | -1.018090 | 0.3190882E+03 |
| 15 | 0.938920 | 0.906225 | -1.041597 | 0.3190423E+03 |
| 16 | -0.978221 | 0.957806 | 0.981321 | 0.3189990E+03 |
| 17 | -3.088412 | -1.110922 | 1.235838 | 0.3188817E+03 |
| 18 | 2.928456 | -1.170298 | -1.221647 | 0.3188187E+03 |
| 19 | -3.039800 | 1.186640 | -1.144659 | 0.3189095E+03 |
| 20 | 2.997705 | 1.191575 | 1.188409 | 0.3188422E+03 |
| 21 | 1.466300 | -1.092628 | -3.524929 | 0.3192529E+03 |
| 22 | 1.132273 | 1.150244 | 2.988707 | 0.3188735E+03 |
| 23 | -1.136241 | 1.217772 | -3.081220 | 0.3189075E+03 |
| 24 | -1.187269 | -1.071496 | 3.101510 | 0.3188710E+03 |
| 25 | -1.086770 | 3.087951 | -1.177591 | 0.3188548E+03 |
| 26 | -1.252881 | -3.053583 | 1.296870 | 0.3188184E+03 |
| 27 | 1.147692 | 3.022408 | 1.163667 | 0.3188610E+03 |
| 28 | 1.198628 | -3.473411 | -1.148160 | 0.3190457E+03 |
| 29 | 3.461498 | -1.439649 | 1.579900 | 0.3190224E+03 |
| 30 | -3.534076 | -1.650441 | -1.590975 | 0.3188138E+03 |
| 31 | 3.468100 | 1.570797 | -1.419297 | 0.3189979E+03 |
| 32 | -3.452143 | 1.557934 | 1.637954 | 0.3188787E+03 |
| 33 | 1.549462 | -1.426979 | 3.515550 | 0.3188973E+03 |
| 34 | 1.602499 | 1.599311 | -3.382949 | 0.3188891E+03 |
| 35 | -1.501402 | 1.557750 | 3.461607 | 0.3189055E+03 |
| 36 | -1.904198 | -1.365318 | -3.965151 | 0.3190360E+03 |
| 37 | -1.544790 | -3.820397 | -1.310153 | 0.3186240E+03 |
| 38 | -1.449283 | 3.473756 | 1.580148 | 0.3189258E+03 |
| 39 | 1.561128 | -3.512720 | 1.666702 | 0.3188278E+03 |
| 40 | 1.533016 | 3.438136 | -1.460722 | 0.3189144E+03 |
| 41 | -0.231298 | -3.759325 | 3.960962 | 0.3190501E+03 |
| 42 | 4.010897 | -0.053960 | -3.645235 | 0.3191341E+03 |
| 43 | -0.152289 | 3.780853 | -3.772676 | 0.3191752E+03 |
| 44 | 0.283950 | 3.748892 | 3.806584 | 0.3191724E+03 |
| 45 | 3.880295 | -3.803632 | -0.180478 | 0.3190149E+03 |
| 46 | 3.764784 | 3.806911 | 0.268684 | 0.3191784E+03 |
| 47 | -3.816392 | 3.843286 | -0.206211 | 0.3190369E+03 |
| 48 | -3.948564 | -3.774081 | 0.281881 | 0.3190542E+03 |
| 49 | -4.074057 | 0.397819 | -3.678634 | 0.3189985E+03 |
| 50 | -3.772547 | -0.183714 | 3.849087 | 0.3191689E+03 |
| 51 | 3.784301 | 0.286376 | 3.788255 | 0.3191671E+03 |
| 52 | -0.565271 | -3.579272 | -1.271591 | 0.4272570E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 53 | -3.413746 | 0.095458 | -3.234124 | 0.1895226E+00 | 0.7143288E+00 | 0.1924230E+01 | 0.6032308E+01 | 0.2472949E-01 | 0.2985986E+00 | -0.4186150E+00 | -0.1200164E+00 |
| 56 | -3.329263 | -3.240521 | 0.088291 | 0.2003436E+00 | 0.7676500E+00 | 0.2191872E+01 | 0.6157563E+01 | 0.6436701E-02 | 0.3248939E+00 | -0.4578753E+00 | -0.1329814E+00 |
| 59 | -3.107634 | -0.990315 | -2.116770 | 0.1216594E+00 | 0.4805392E+00 | 0.7827939E+00 | 0.4283453E+01 | 0.1463925E-01 | 0.1658552E+00 | -0.2115756E+00 | -0.4572037E-01 |
| 61 | -2.836811 | -0.550416 | 1.855152 | 0.1681096E+00 | 0.6851096E+00 | 0.1575870E+01 | 0.5150394E+01 | 0.1484433E-01 | 0.2612093E+00 | -0.3511412E+00 | -0.8993188E-01 |
| 62 | -3.221644 | -0.054348 | 3.261816 | 0.2242555E+00 | 0.8270171E+00 | 0.2698313E+01 | 0.6897165E+01 | 0.2827785E-02 | 0.3755059E+00 | -0.5442576E+00 | -0.1687516E+00 |
| 63 | -2.849720 | 0.503553 | -1.888713 | 0.7857614E-01 | 0.3414600E+00 | 0.3289341E+00 | 0.2909094E+01 | 0.9330920E-02 | 0.9829914E-01 | -0.1112333E+00 | -0.1293414E-01 |
| 64 | -2.854018 | -1.825224 | 0.589003 | 0.9341712E-01 | 0.4029570E+00 | 0.4812210E+00 | 0.3289010E+01 | 0.7783021E-02 | 0.1223816E+00 | -0.1440239E+00 | -0.2164232E-01 |
| 65 | -3.026562 | 0.874338 | 2.066876 | 0.1429640E+00 | 0.5627155E+00 | 0.1069229E+01 | 0.4786691E+01 | 0.3307715E-01 | 0.2060170E+00 | -0.2713551E+00 | -0.6533809E-01 |
| 67 | -1.747040 | 0.516077 | 1.743723 | 0.4487203E-01 | 0.1754578E+00 | 0.7571910E-01 | 0.2225359E+01 | 0.2100990E-01 | 0.4551199E-01 | -0.4715953E-01 | -0.1647540E-02 |
| 70 | -2.821909 | 1.806581 | -0.575180 | 0.1696255E+00 | 0.6963253E+00 | 0.1640167E+01 | 0.5143826E+01 | 0.1442141E-01 | 0.2652949E+00 | -0.3565085E+00 | -0.9121357E-01 |
| 71 | -3.035768 | 2.008809 | 0.904159 | 0.1146762E+00 | 0.4672332E+00 | 0.7081512E+00 | 0.3992100E+01 | 0.2021304E-01 | 0.1555906E+00 | -0.1943729E+00 | -0.3878230E-01 |
| 74 | -3.088300 | -2.099668 | -0.908259 | 0.1288159E+00 | 0.5257231E+00 | 0.9024913E+00 | 0.4306640E+01 | 0.4215846E-01 | 0.1819580E+00 | -0.2324853E+00 | -0.5052724E-01 |
| 75 | -1.809241 | -1.791104 | -0.554251 | 0.4924371E-01 | 0.2079432E+00 | 0.1114483E+00 | 0.2192400E+01 | 0.2693710E-01 | 0.5365280E-01 | -0.5531981E-01 | -0.1667011E-02 |
| 81 | -2.248200 | -0.848107 | -3.388742 | 0.1924221E+00 | 0.7606396E+00 | 0.2056329E+01 | 0.5810220E+01 | 0.1197657E-01 | 0.3109184E+00 | -0.4316769E+00 | -0.1207585E+00 |
| 82 | -1.830490 | -0.630610 | -1.833993 | 0.3973707E-01 | 0.1687686E+00 | 0.6914791E-01 | 0.1889360E+01 | 0.2942110E-01 | 0.4141412E-01 | -0.4063610E-01 | 0.7780255E-03 |
| 84 | -1.830602 | -0.527965 | 2.842649 | 0.1610079E+00 | 0.6645261E+00 | 0.1452604E+01 | 0.4941360E+01 | 0.1097289E-01 | 0.2475736E+00 | -0.3290157E+00 | -0.8144210E-01 |
| 85 | -1.856820 | 0.519947 | -2.901583 | 0.8177595E-01 | 0.3590682E+00 | 0.3679077E+00 | 0.2956734E+01 | 0.1119921E-01 | 0.1040809E+00 | -0.1183948E+00 | -0.1431386E-01 |
| 86 | 0.504074 | -1.790078 | 1.732400 | 0.4230624E-01 | 0.1784620E+00 | 0.7736589E-01 | 0.1983390E+01 | 0.2043045E-01 | 0.4449199E-01 | -0.4436848E-01 | 0.1235110E-03 |
| 89 | -1.999130 | 0.868674 | 3.026966 | 0.1181591E+00 | 0.4603633E+00 | 0.6989018E+00 | 0.4258839E+01 | 0.2612469E-01 | 0.1584194E+00 | -0.2017480E+00 | -0.4332860E-01 |
| 91 | -2.031249 | -3.244944 | -0.749549 | 0.1286772E+00 | 0.4922125E+00 | 0.8695171E+00 | 0.4591594E+01 | 0.9500560E-01 | 0.1762037E+00 | -0.2293544E+00 | -0.5315062E-01 |
| 92 | -1.890362 | -2.841514 | 0.624241 | 0.1143896E+00 | 0.4874754E+00 | 0.7357480E+00 | 0.3810408E+01 | 0.2889930E-01 | 0.1586409E+00 | -0.1954130E+00 | -0.3677206E-01 |
| 93 | -1.748901 | 1.706163 | 0.517172 | 0.4286330E-01 | 0.1811864E+00 | 0.8016371E-01 | 0.1996627E+01 | 0.1744524E-01 | 0.4527113E-01 | -0.4524567E-01 | 0.2546785E-04 |
| 98 | -1.795000 | 2.812962 | -0.585342 | 0.1068489E+00 | 0.4599860E+00 | 0.6444382E+00 | 0.3604280E+01 | 0.1284753E-01 | 0.1457443E+00 | -0.1764920E+00 | -0.3074777E-01 |
| 99 | -0.192855 | -1.208498 | -3.735958 | 0.3815104E-02 | 0.1297673E-01 | 0.3119327E-03 | 0.4946429E+00 | 0.1103489E+00 | 0.2430241E-02 | -0.1616298E-02 | 0.8139423E-03 |
| 103 | -0.823163 | 3.033557 | 2.026359 | 0.1618066E+00 | 0.6291698E+00 | 0.1388748E+01 | 0.5262258E+01 | 0.3406798E-01 | 0.2428139E+00 | -0.3283353E+00 | -0.8552143E-01 |
| 107 | 1.705377 | 0.439327 | -1.814483 | 0.4209475E-01 | 0.1608827E+00 | 0.6389367E-01 | 0.2181811E+01 | 0.5868516E-01 | 0.4143944E-01 | -0.4265819E-01 | -0.1218758E-02 |
| 109 | -0.511687 | 0.412250 | 0.441149 | 0.1728429E+00 | 0.4366596E+00 | 0.1070777E+01 | 0.8463618E+01 | 0.5442651E-02 | 0.2267649E+00 | -0.3443650E+00 | -0.1176000E+00 |
| 110 | -0.784873 | -3.631685 | -1.279485 | 0.3056673E+00 | -0.1518156E+01 | 0.5073683E+01 | -0.6295717E+01 | 0.1490730E-02 | 0.1452190E+00 | -0.6699769E+00 | -0.5247579E+00 |
| 112 | -0.576565 | 1.816292 | -2.825151 | 0.1785965E+00 | 0.7362023E+00 | 0.1808535E+01 | 0.5301564E+01 | 0.2414754E-01 | 0.2853264E+00 | -0.3866022E+00 | -0.1012758E+00 |
| 113 | -0.531501 | 1.723554 | 1.735653 | 0.4493376E-01 | 0.1786266E+00 | 0.7761202E-01 | 0.2190895E+01 | 0.2252112E-01 | 0.4607745E-01 | -0.4749823E-01 | -0.1420787E-02 |
| 114 | -0.623598 | -2.830527 | 1.905880 | 0.1431396E+00 | 0.6008240E+00 | 0.1172620E+01 | 0.4492266E+01 | 0.8672442E-02 | 0.2125982E+00 | -0.2749904E+00 | -0.6239222E-01 |
| 115 | -0.079898 | -3.221531 | 3.332311 | 0.1995947E+00 | 0.7578115E+00 | 0.2152223E+01 | 0.6198697E+01 | 0.3192233E-02 | 0.3220287E+00 | -0.4546046E+00 | -0.1325759E+00 |
| 119 | -0.582855 | -1.789523 | 2.858438 | 0.1036439E+00 | 0.4476562E+00 | 0.6032804E+00 | 0.3520260E+01 | 0.1660641E-01 | 0.1402705E+00 | -0.1686269E+00 | -0.2835641E-01 |
| 120 | 0.078172 | 3.010263 | -0.051553 | 0.5825500E-02 | 0.2317789E-01 | 0.7426665E-03 | 0.5607397E+00 | 0.4372821E+01 | 0.4404513E-02 | -0.3014554E-02 | 0.1389959E-02 |
| 121 | -0.848493 | 2.015697 | 3.023080 | 0.1444850E+00 | 0.5652225E+00 | 0.1093186E+01 | 0.4850257E+01 | 0.4859103E-01 | 0.2084319E+00 | -0.2755581E+00 | -0.6712623E-01 |
| 122 | -0.545810 | 2.806962 | -1.816969 | 0.1597048E+00 | 0.6503701E+00 | 0.1410992E+01 | 0.4980991E+01 | 0.8682241E-02 | 0.2433737E+00 | -0.3241548E+00 | -0.8078114E-01 |
| 124 | -0.573413 | -0.552831 | -0.522091 | 0.1908232E+00 | 0.5133946E+00 | 0.1388401E+01 | 0.8489470E+01 | 0.2278032E-01 | 0.2671678E+00 | -0.4059869E+00 | -0.1388191E+00 |
| 125 | 0.413197 | -0.555649 | 0.419132 | 0.1761531E+00 | 0.4498088E+00 | 0.1127555E+01 | 0.8480130E+01 | 0.7106897E-02 | 0.2339030E+00 | -0.3553538E+00 | -0.1214508E+00 |
| 126 | 0.408841 | 0.387817 | -0.532771 | 0.1728639E+00 | 0.4313578E+00 | 0.1063302E+01 | 0.8569381E+01 | 0.2594807E-02 | 0.2259125E+00 | -0.3439856E+00 | -0.1180731E+00 |
| 127 | -0.066373 | 0.079002 | 2.998267 | 0.6047174E-02 | 0.2406831E-01 | 0.8257832E-03 | 0.5746741E+00 | 0.2312376E+01 | 0.4587695E-02 | -0.3158312E-02 | 0.1429383E-02 |
| 128 | 0.027251 | -3.555376 | -1.227153 | 0.3814211E-01 | 0.1075529E+00 | 0.5773300E-01 | 0.2769059E+01 | 0.8768872E-02 | 0.3033466E-01 | -0.3378110E-01 | -0.3446439E-02 |
| 130 | 0.494440 | 1.675876 | -1.766152 | 0.4957320E-01 | 0.1950046E+00 | 0.9712349E-01 | 0.2363995E+01 | 0.1760737E-01 | 0.5170867E-01 | -0.5466620E-01 | -0.2957530E-02 |
| 131 | 0.872320 | -3.073642 | 2.098526 | 0.1333659E+00 | 0.5393508E+00 | 0.9654320E+00 | 0.4447848E+01 | 0.2952701E-01 | 0.1898481E+00 | -0.2448585E+00 | -0.5501037E-01 |
| 133 | 0.860940 | -1.974544 | 3.073571 | 0.9961478E-01 | 0.4150902E+00 | 0.5299342E+00 | 0.3553669E+01 | 0.6907410E-02 | 0.1306439E+00 | -0.1575153E+00 | -0.2687137E-01 |
| 135 | 0.555116 | 1.804999 | 2.770793 | 0.1466729E+00 | 0.6145657E+00 | 0.1205198E+01 | 0.4573986E+01 | 0.1813809E-01 | 0.2195532E+00 | -0.2854650E+00 | -0.6591180E-01 |
| 136 | 0.887123 | 2.018675 | -2.979286 | 0.1363352E+00 | 0.5380685E+00 | 0.9685333E+00 | 0.4625110E+01 | 0.5458001E-01 | 0.1933708E+00 | -0.2522246E+00 | -0.5885371E-01 |
| 137 | 0.844787 | 2.984710 | -1.970353 | 0.1104044E+00 | 0.4323719E+00 | 0.6040255E+00 | 0.4049486E+01 | 0.2236872E-01 | 0.1450155E+00 | -0.1819380E+00 | -0.3692250E-01 |
| 139 | 0.562215 | 2.789030 | 1.812825 | 0.1438963E+00 | 0.5927879E+00 | 0.1143150E+01 | 0.4593354E+01 | 0.1422203E-01 | 0.2122515E+00 | -0.2763060E+00 | -0.6405453E-01 |
| 140 | 1.812704 | 0.537118 | 2.772730 | 0.1211794E+00 | 0.5037579E+00 | 0.7892812E+00 | 0.4059191E+01 | 0.1459599E-01 | 0.1691617E+00 | -0.2123840E+00 | -0.4322224E-01 |
| 143 | 3.010602 | 0.822114 | -1.994975 | 0.7515033E-01 | 0.2992252E+00 | 0.2591191E+00 | 0.3082004E+01 | 0.1486500E-01 | 0.8829643E-01 | -0.1017865E+00 | -0.1349012E-01 |
| 145 | 1.755734 | -3.132206 | -0.608812 | 0.1920473E+00 | 0.7484242E+00 | 0.2026530E+01 | 0.5885894E+01 | 0.1766270E-01 | 0.3082851E+00 | -0.4294641E+00 | -0.1211790E+00 |
| 149 | 1.727972 | 1.700595 | -0.574215 | 0.3671674E-01 | 0.1412288E+00 | 0.4555901E-01 | 0.1979080E+01 | 0.2661451E-01 | 0.3518410E-01 | -0.3506099E-01 | 0.1231024E-03 |
| 150 | 1.954558 | -3.136167 | 0.887295 | 0.1181849E+00 | 0.4727616E+00 | 0.7404103E+00 | 0.4148657E+01 | 0.9837533E-02 | 0.1605155E+00 | -0.2028406E+00 | -0.4232511E-01 |
| 151 | 2.034857 | 0.845925 | -3.018046 | 0.1253344E+00 | 0.4801273E+00 | 0.7898674E+00 | 0.4505132E+01 | 0.2574661E-01 | 0.1701478E+00 | -0.2202637E+00 | -0.5011592E-01 |
| 152 | 3.044404 | -0.844167 | 2.027232 | 0.1878066E+00 | 0.7205412E+00 | 0.1899367E+01 | 0.5890320E+01 | 0.4191321E-01 | 0.2969327E+00 | -0.4137300E+00 | -0.1167973E+00 |
| 154 | 2.022387 | -0.832833 | 3.058523 | 0.1611150E+00 | 0.6241327E+00 | 0.1377633E+01 | 0.5266993E+01 | 0.3145454E-01 | 0.2409931E+00 | -0.3259529E+00 | -0.8495989E-01 |
| 155 | 1.959391 | -0.590893 | -3.121895 | 0.2288233E+00 | 0.8766432E+00 | 0.2907916E+01 | 0.6729106E+01 | 0.9494713E-03 | 0.3918999E+00 | -0.5646390E+00 | -0.1727391E+00 |
| 156 | 1.733638 | -0.594810 | 1.716830 | 0.3850189E-01 | 0.1496628E+00 | 0.5184904E-01 | 0.2021325E+01 | 0.4182039E-01 | 0.3754867E-01 | -0.3768165E-01 | -0.1329812E-03 |
| 157 | 2.787922 | 0.561610 | 1.831341 | 0.1304685E+00 | 0.5470260E+00 | 0.9401374E+00 | 0.4227802E+01 | 0.1260902E-01 | 0.1875342E+00 | -0.2383120E+00 | -0.5077773E-01 |
| 158 | 2.785477 | 1.826863 | 0.576709 | 0.1415817E+00 | 0.5908611E+00 | 0.1115587E+01 | 0.4485454E+01 | 0.1276051E-01 | 0.2089052E+00 | -0.2700951E+00 | -0.6118991E-01 |
| 159 | 3.196891 | -3.309729 | -0.091264 | 0.1926857E+00 | 0.7298949E+00 | 0.1995887E+01 | 0.6068788E+01 | 0.1490896E-01 | 0.3062149E+00 | -0.4299561E+00 | -0.1237412E+00 |
| 160 | 2.671544 | -1.910872 | -0.642799 | 0.1007709E+00 | 0.4391535E+00 | 0.5735709E+00 | 0.3424173E+01 | 0.4591462E-02 | 0.1358480E+00 | -0.1619076E+00 | -0.2605960E-01 |
| 161 | 2.950387 | -2.054365 | 0.828933 | 0.5881246E-01 | 0.2441414E+00 | 0.1630455E+00 | 0.2510464E+01 | 0.5544579E-02 | 0.6622808E-01 | -0.7142080E-01 | -0.5192722E-02 |
| 162 | 3.042460 | 2.018345 | -0.817236 | 0.1801052E+00 | 0.6966977E+00 | 0.1751107E+01 | 0.5681277E+01 | 0.4385577E-01 | 0.2810385E+00 | -0.3879025E+00 | -0.1068640E+00 |
| 163 | 3.219542 | 3.230291 | 0.088000 | 0.2258694E+00 | 0.8236095E+00 | 0.2717718E+01 | 0.7008969E+01 | 0.3050595E-02 | 0.3777955E+00 | -0.5496885E+00 | -0.1718931E+00 |
| 164 | 3.332595 | -0.030474 | -3.184668 | 0.2185267E+00 | 0.7986292E+00 | 0.2537108E+01 | 0.6840833E+01 | 0.1606022E-01 | 0.3607419E+00 | -0.5218265E+00 | -0.1610846E+00 |
| 165 | 3.232537 | 0.082001 | 3.223831 | 0.2243330E+00 | 0.8206237E+00 | 0.2684585E+01 | 0.6954904E+01 | 0.4000885E-02 | 0.3745773E+00 | -0.5439986E+00 | -0.1694213E+00 |
| 166 | 1.817510 | 2.786363 | 0.562132 | 0.1267065E+00 | 0.5321674E+00 | 0.8774879E+00 | 0.4139006E+01 | 0.1044478E-01 | 0.1804714E+00 | -0.2279010E+00 | -0.4742956E-01 |
| 167 | -3.249059 | 3.231865 | -0.072660 | 0.1960560E+00 | 0.7477424E+00 | 0.2076471E+01 | 0.6097635E+01 | 0.6966524E-02 | 0.3146012E+00 | -0.4422669E+00 | -0.1276656E+00 |
| 168 | -1.984474 | 3.015780 | 0.869400 | 0.9246868E-01 | 0.3879989E+00 | 0.4505109E+00 | 0.3358205E+01 | 0.3644041E-02 | 0.1189573E+00 | -0.1409149E+00 | -0.2195758E-01 |
| 169 | -0.046938 | 3.196797 | -3.213453 | 0.2244124E+00 | 0.8334063E+00 | 0.2717111E+01 | 0.6852271E+01 | 0.1582607E-02 | 0.3768480E+00 | -0.5453444E+00 | -0.1684964E+00 |
| 170 | 0.103366 | 3.200149 | 3.231318 | 0.2246848E+00 | 0.8292766E+00 | 0.2712385E+01 | 0.6900333E+01 | 0.4105940E-02 | 0.3766413E+00 | -0.5459635E+00 | -0.1693221E+00 |
| 171 | 1.636240 | -1.861920 | 0.455261 | 0.4345016E-01 | 0.1830869E+00 | 0.8311151E-01 | 0.2021195E+01 | 0.1761593E-01 | 0.4593342E-01 | -0.4609511E-01 | -0.1616905E-03 |
| 172 | 2.733891 | -0.627743 | -1.882533 | 0.1639511E+00 | 0.6622022E+00 | 0.1486113E+01 | 0.5110691E+01 | 0.6457777E-02 | 0.2513800E+00 | -0.3372094E+00 | -0.8582944E-01 |
| 173 | 2.011431 | 3.010309 | -0.834622 | 0.1534638E+00 | 0.6000071E+00 | 0.1247932E+01 | 0.5052039E+01 | 0.4774838E-01 | 0.2263037E+00 | -0.3026055E+00 | -0.7630187E-01 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 54 | -1.707690 | 0.516187 | -0.556501 | 0.8969370E-02 | 0.3285081E-01 | 0.9515999E-03 | 0.8122137E+00 | -0.1577121E+01 | 0.6586880E-02 | -0.4961057E-02 | 0.1625823E-02 |
| 55 | -2.198517 | 1.392639 | 1.106794 | 0.2538697E-01 | 0.9568670E-01 | 0.1189596E-01 | 0.1579234E+01 | -0.3055485E+01 | 0.2224410E-01 | -0.2056653E-01 | 0.1677571E-02 |
| 58 | -2.993795 | -0.289326 | -0.268832 | 0.4960737E-02 | 0.1875359E-01 | 0.2975767E-03 | 0.5301993E+00 | -0.1441400E+01 | 0.3539895E-02 | -0.2391394E-02 | 0.1148501E-02 |
| 60 | 1.592726 | -0.605156 | -0.574735 | 0.8873789E-02 | 0.3509270E-01 | 0.9914388E-03 | 0.7468698E+00 | -0.1455718E+01 | 0.6940853E-02 | -0.5108531E-02 | 0.1832322E-02 |
| 66 | -2.029609 | 2.071634 | 2.051271 | 0.1196001E-01 | 0.5383739E-01 | 0.1661554E-02 | 0.8005994E+00 | -0.1128334E+01 | 0.1076882E-01 | -0.8078297E-02 | 0.2690525E-02 |
| 68 | -1.291769 | 1.170645 | 2.198123 | 0.2648122E-01 | 0.1047949E+00 | 0.1545124E-01 | 0.1547045E+01 | -0.5026809E+01 | 0.2422092E-01 | -0.2224311E-01 | 0.1977809E-02 |
| 69 | -0.658190 | 0.465644 | -1.730678 | 0.7937998E-02 | 0.3036915E-01 | 0.7801744E-03 | 0.7167463E+00 | -0.1516630E+01 | 0.5968483E-02 | -0.4344678E-02 | 0.1623805E-02 |
| 73 | -0.650387 | -1.717299 | 0.563929 | 0.8325909E-02 | 0.3005632E-01 | 0.7636558E-03 | 0.7841457E+00 | -0.1516766E+01 | 0.5991409E-02 | -0.4468738E-02 | 0.1522671E-02 |
| 76 | -1.821933 | -1.740759 | 1.847278 | 0.1162155E-01 | 0.5504748E-01 | 0.2034579E-02 | 0.7464188E+00 | -0.1269126E+01 | 0.1088660E-01 | -0.8011330E-02 | 0.2875271E-02 |
| 77 | -0.535735 | -0.583260 | 1.689920 | 0.8096663E-02 | 0.3108533E-01 | 0.7593677E-03 | 0.7237154E+00 | -0.1426771E+01 | 0.6118261E-02 | -0.4465189E-02 | 0.1653072E-02 |
| 78 | -1.412270 | 2.194585 | 1.055315 | 0.2459555E-01 | 0.9150977E-01 | 0.1018841E-01 | 0.1566414E+01 | -0.2460425E+01 | 0.2122422E-01 | -0.1957100E-01 | 0.1653223E-02 |
| 79 | -2.272954 | -1.111991 | -1.509041 | 0.2599618E-01 | 0.1003636E+00 | 0.1265504E-01 | 0.1566340E+01 | -0.2696703E+01 | 0.2327741E-01 | -0.2146393E-01 | 0.1813487E-02 |
| 80 | -1.732770 | -0.570293 | 0.560631 | 0.8596462E-02 | 0.3207146E-01 | 0.8714180E-03 | 0.7751052E+00 | -0.1519602E+01 | 0.6381026E-02 | -0.4744185E-02 | 0.1636840E-02 |
| 87 | -0.191679 | 0.208252 | 2.994860 | 0.6022651E-02 | 0.2488180E-01 | 0.7099722E-03 | 0.5521337E+00 | -0.3018813E+01 | 0.4719387E-02 | -0.3218323E-02 | 0.1501063E-02 |
| 90 | -0.217215 | -0.419357 | -3.426091 | 0.2664296E-02 | 0.9510951E-02 | 0.7701803E-04 | 0.3709880E+00 | -0.1514568E+01 | 0.1732177E-02 | -0.1086617E-02 | 0.6455605E-03 |
| 94 | -1.758374 | 1.778752 | -1.785910 | 0.1106731E-01 | 0.5098944E-01 | 0.1795113E-02 | 0.7427968E+00 | -0.1300157E+01 | 0.1007636E-01 | -0.7405353E-02 | 0.2671004E-02 |
| 96 | -0.565313 | 1.663266 | -0.543556 | 0.7968704E-02 | 0.3030850E-01 | 0.7096949E-03 | 0.7228167E+00 | -0.1408920E+01 | 0.5964229E-02 | -0.4351333E-02 | 0.1612896E-02 |
| 97 | 0.535941 | 1.657282 | 0.470238 | 0.7395148E-02 | 0.2890476E-01 | 0.6365240E-03 | 0.6691990E+00 | -0.1396079E+01 | 0.5623419E-02 | -0.4020649E-02 | 0.1602770E-02 |
| 101 | 1.652428 | 0.502565 | 0.513566 | 0.7120387E-02 | 0.2763998E-01 | 0.5950588E-03 | 0.6570242E+00 | -0.1418723E+01 | 0.5363336E-02 | -0.3816676E-02 | 0.1546659E-02 |
| 102 | -0.195839 | 3.014336 | 0.208442 | 0.5686667E-02 | 0.2310595E-01 | 0.5564372E-03 | 0.5403216E+00 | -0.2061660E+01 | 0.4371185E-02 | -0.2965883E-02 | 0.1405302E-02 |
| 105 | 2.200819 | -1.542812 | 0.974107 | 0.2206366E-01 | 0.8132569E-01 | 0.7012515E-02 | 0.1470668E+01 | -0.1914918E+01 | 0.1853774E-01 | -0.1674406E-01 | 0.1793680E-02 |
| 108 | 0.529947 | 0.446743 | 1.656430 | 0.7911080E-02 | 0.3133329E-01 | 0.7576504E-03 | 0.6907701E+00 | -0.1409653E+01 | 0.6124052E-02 | -0.4414782E-02 | 0.1709270E-02 |
| 111 | 0.003388 | -3.205445 | 0.117684 | 0.4579093E-02 | 0.1679171E-01 | 0.3117772E-03 | 0.5181840E+00 | -0.2392742E+01 | 0.3161169E-02 | -0.2124409E-02 | 0.1036760E-02 |
| 116 | 1.320186 | -2.273968 | 1.138780 | 0.2540747E-01 | 0.9382562E-01 | 0.1274625E-01 | 0.1612726E+01 | -0.6085853E+01 | 0.2194240E-01 | -0.2042839E-01 | 0.1514008E-02 |
| 117 | 0.208413 | -0.204650 | 3.026479 | 0.5845423E-02 | 0.2373170E-01 | 0.5668404E-03 | 0.5507793E+00 | -0.1896384E+01 | 0.4499905E-02 | -0.3066885E-02 | 0.1433019E-02 |
| 118 | 0.318936 | -2.028073 | -0.741952 | 0.5065429E-02 | 0.1813382E-01 | 0.3570911E-03 | 0.5677419E+00 | -0.2196893E+01 | 0.3451275E-02 | -0.2369096E-02 | 0.1082180E-02 |
| 123 | 0.156414 | 3.012939 | -0.126233 | 0.5820626E-02 | 0.2358611E-01 | 0.6832115E-03 | 0.5502663E+00 | -0.4962157E+01 | 0.4471795E-02 | -0.3047063E-02 | 0.1424733E-02 |
| 129 | 1.265253 | 2.142524 | -1.183235 | 0.2527537E-01 | 0.9918777E-01 | 0.1400845E-01 | 0.1512345E+01 | -0.5592043E+01 | 0.2278155E-01 | -0.2076616E-01 | 0.2015393E-02 |
| 132 | 2.034942 | -2.034139 | 2.048006 | 0.1102340E-01 | 0.4677160E-01 | 0.1254689E-02 | 0.8044340E+00 | -0.1102824E+01 | 0.9362962E-02 | -0.7033023E-02 | 0.2329939E-02 |
| 134 | 1.748959 | 1.777320 | 1.768470 | 0.1267014E-01 | 0.6331513E-01 | 0.2668486E-02 | 0.7494479E+00 | -0.1250325E+01 | 0.1252966E-01 | -0.9230543E-02 | 0.3299119E-02 |
| 138 | 2.099875 | 2.058713 | -2.011364 | 0.1206918E-01 | 0.5654694E-01 | 0.1939678E-02 | 0.7738685E+00 | -0.1176515E+01 | 0.1124782E-01 | -0.8358903E-02 | 0.2888916E-02 |
| 141 | 1.085538 | -1.380787 | 2.206348 | 0.2341079E-01 | 0.8691121E-01 | 0.9887937E-02 | 0.1519023E+01 | -0.3169796E+01 | 0.1998604E-01 | -0.1824427E-01 | 0.1741764E-02 |
| 146 | 2.920999 | -0.136675 | 0.124976 | 0.4528678E-02 | 0.1807128E-01 | 0.3613764E-03 | 0.4726904E+00 | -0.2668231E+01 | 0.3367801E-02 | -0.2217783E-02 | 0.1150018E-02 |
| 147 | 1.400681 | 1.041001 | -2.200990 | 0.2868007E-01 | 0.1129658E+00 | 0.1772904E-01 | 0.1639204E+01 | -0.4225742E+01 | 0.2654323E-01 | -0.2484499E-01 | 0.1698234E-02 |
| 148 | 2.197481 | 1.034003 | -1.415254 | 0.2308650E-01 | 0.8716874E-01 | 0.9456990E-02 | 0.1479731E+01 | -0.2685534E+01 | 0.1990255E-01 | -0.1801292E-01 | 0.1889634E-02 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 57 | -1.164608 | -1.142263 | 1.169985 | 0.5028468E-02 | 0.1874248E-01 | 0.1283621E-03 | 0.5426406E+00 | -0.2062435E+00 | 0.3547514E-02 | -0.2409409E-02 | 0.1138105E-02 |
| 72 | -1.926946 | 1.958522 | 1.936069 | 0.1187875E-01 | 0.5275315E-01 | 0.1213132E-02 | 0.8078230E+00 | -0.7964429E+00 | 0.1056783E-01 | -0.7947364E-02 | 0.2620462E-02 |
| 83 | -2.394545 | -0.038191 | -0.001937 | 0.4572288E-02 | 0.1804971E-01 | 0.1571067E-03 | 0.4808750E+00 | -0.5343147E+00 | 0.3369938E-02 | -0.2227448E-02 | 0.1142491E-02 |
| 88 | -1.137575 | 1.104568 | -1.177708 | 0.4954454E-02 | 0.1842135E-01 | 0.1264807E-03 | 0.5386226E+00 | -0.4303433E+00 | 0.3483649E-02 | -0.2361959E-02 | 0.1121690E-02 |
| 95 | -0.086488 | -2.480617 | -0.135677 | 0.3508333E-02 | 0.1325637E-01 | 0.7059516E-04 | 0.4210722E+00 | -0.2454213E+00 | 0.2441974E-02 | -0.1569855E-02 | 0.8721188E-03 |
| 100 | 1.089880 | 1.066700 | 1.047625 | 0.4422111E-02 | 0.1747340E-01 | 0.1132049E-03 | 0.4698419E+00 | -0.1434403E+00 | 0.3254306E-02 | -0.2140262E-02 | 0.1114045E-02 |
| 104 | 0.021805 | 2.256912 | -0.014398 | 0.4401998E-02 | 0.1789723E-01 | 0.1312306E-03 | 0.4552435E+00 | -0.2896071E+00 | 0.3322355E-02 | -0.2170402E-02 | 0.1151953E-02 |
| 106 | 0.035001 | -0.059734 | 2.270281 | 0.4587666E-02 | 0.1875392E-01 | 0.1459341E-03 | 0.4654154E+00 | -0.3706891E+00 | 0.3489335E-02 | -0.2290190E-02 | 0.1199145E-02 |
| 142 | 1.966109 | -1.974849 | 1.975126 | 0.1100653E-01 | 0.4641339E-01 | 0.1038107E-02 | 0.8085752E+00 | -0.8629727E+00 | 0.9299261E-02 | -0.6995175E-02 | 0.2304086E-02 |
| 144 | 2.329839 | -0.014132 | 0.020833 | 0.3996625E-02 | 0.1645146E-01 | 0.1321020E-03 | 0.4215971E+00 | -0.2734842E+00 | 0.3030906E-02 | -0.1948946E-02 | 0.1081960E-02 |
| 153 | 1.947149 | 1.894414 | -1.872723 | 0.1184889E-01 | 0.5507263E-01 | 0.1275650E-02 | 0.7705605E+00 | -0.6679236E+00 | 0.1094697E-01 | -0.8125785E-02 | 0.2821186E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 86 | 1 | 13 | 2.429619 | 2.431513 | 29 |
| 2 | 119 | 1 | 24 | 2.054292 | 2.054474 | 28 |
| 3 | 114 | 1 | 26 | 1.931612 | 1.931831 | 26 |
| 4 | 133 | 1 | 33 | 2.079027 | 2.079301 | 28 |
| 5 | 131 | 1 | 39 | 1.967130 | 1.967412 | 26 |
| 6 | 115 | 1 | 41 | 1.813720 | 1.813733 | 26 |
| 7 | 125 | 2 | 13 | 1.723170 | 1.723182 | 23 |
| 8 | 124 | 2 | 14 | 1.686752 | 1.686782 | 22 |
| 9 | 126 | 2 | 15 | 1.732409 | 1.732418 | 23 |
| 10 | 109 | 2 | 16 | 1.731365 | 1.731375 | 22 |
| 11 | 130 | 3 | 15 | 2.374381 | 2.376118 | 30 |
| 12 | 112 | 3 | 23 | 1.847824 | 1.848123 | 26 |
| 13 | 122 | 3 | 25 | 1.893401 | 1.893727 | 27 |
| 14 | 136 | 3 | 34 | 1.962902 | 1.963462 | 25 |
| 15 | 137 | 3 | 40 | 2.047665 | 2.048126 | 25 |
| 16 | 169 | 3 | 43 | 1.768659 | 1.768669 | 23 |
| 17 | 113 | 4 | 16 | 2.410539 | 2.412357 | 31 |
| 18 | 135 | 4 | 22 | 1.923933 | 1.924429 | 28 |
| 19 | 139 | 4 | 27 | 1.932052 | 1.932491 | 25 |
| 20 | 121 | 4 | 35 | 1.940106 | 1.940615 | 27 |
| 21 | 103 | 4 | 38 | 1.897214 | 1.897613 | 27 |
| 22 | 170 | 4 | 44 | 1.768226 | 1.768228 | 21 |
| 23 | 171 | 5 | 13 | 2.415342 | 2.417452 | 27 |
| 24 | 160 | 5 | 18 | 2.061247 | 2.061451 | 25 |
| 25 | 145 | 5 | 28 | 1.827195 | 1.827228 | 26 |
| 26 | 161 | 5 | 29 | 2.295156 | 2.295422 | 27 |
| 27 | 150 | 5 | 39 | 2.015055 | 2.015323 | 25 |
| 28 | 159 | 5 | 45 | 1.827648 | 1.827657 | 24 |
| 29 | 149 | 6 | 15 | 2.502363 | 2.503836 | 29 |
| 30 | 158 | 6 | 20 | 1.936483 | 1.936958 | 25 |
| 31 | 166 | 6 | 27 | 1.981145 | 1.981591 | 26 |
| 32 | 162 | 6 | 31 | 1.854645 | 1.855011 | 24 |
| 33 | 173 | 6 | 40 | 1.915833 | 1.916347 | 24 |
| 34 | 163 | 6 | 46 | 1.766471 | 1.766479 | 24 |
| 35 | 93 | 7 | 16 | 2.424543 | 2.426254 | 31 |
| 36 | 70 | 7 | 19 | 1.869152 | 1.869312 | 23 |
| 37 | 98 | 7 | 25 | 2.041184 | 2.041355 | 26 |
| 38 | 71 | 7 | 32 | 2.025310 | 2.025517 | 25 |
| 39 | 168 | 7 | 38 | 2.110952 | 2.111237 | 27 |
| 40 | 167 | 7 | 47 | 1.820505 | 1.820528 | 23 |
| 41 | 75 | 8 | 14 | 2.362476 | 2.365154 | 27 |
| 42 | 64 | 8 | 17 | 2.094316 | 2.094515 | 26 |
| 43 | 92 | 8 | 26 | 2.019139 | 2.019317 | 28 |
| 44 | 74 | 8 | 30 | 1.980394 | 1.980736 | 24 |
| 45 | 91 | 8 | 37 | 1.989786 | 1.990470 | 26 |
| 46 | 56 | 8 | 48 | 1.812017 | 1.812030 | 24 |
| 47 | 82 | 9 | 14 | 2.442007 | 2.444407 | 27 |
| 48 | 63 | 9 | 19 | 2.171248 | 2.171453 | 26 |
| 49 | 85 | 9 | 23 | 2.140928 | 2.141168 | 28 |
| 50 | 59 | 9 | 30 | 2.003782 | 2.004035 | 24 |
| 51 | 81 | 9 | 36 | 1.826931 | 1.826957 | 24 |
| 52 | 53 | 9 | 49 | 1.834253 | 1.834265 | 24 |
| 53 | 67 | 10 | 16 | 2.416947 | 2.418353 | 27 |
| 54 | 61 | 10 | 17 | 1.872768 | 1.873059 | 24 |
| 55 | 84 | 10 | 24 | 1.889413 | 1.889732 | 28 |
| 56 | 65 | 10 | 32 | 1.945245 | 1.945751 | 24 |
| 57 | 89 | 10 | 35 | 2.021133 | 2.021587 | 28 |
| 58 | 62 | 10 | 50 | 1.769080 | 1.769090 | 23 |
| 59 | 156 | 11 | 13 | 2.479204 | 2.480822 | 29 |
| 60 | 157 | 11 | 20 | 1.968095 | 1.968534 | 26 |
| 61 | 140 | 11 | 22 | 2.000252 | 2.000672 | 27 |
| 62 | 152 | 11 | 29 | 1.838949 | 1.839225 | 24 |
| 63 | 154 | 11 | 33 | 1.897317 | 1.897712 | 25 |
| 64 | 165 | 11 | 51 | 1.769107 | 1.769117 | 23 |
| 65 | 107 | 12 | 15 | 2.442671 | 2.444224 | 30 |
| 66 | 172 | 12 | 18 | 1.881520 | 1.881785 | 26 |
| 67 | 155 | 12 | 21 | 1.761323 | 1.761359 | 24 |
| 68 | 143 | 12 | 31 | 2.203633 | 2.204079 | 27 |
| 69 | 151 | 12 | 34 | 1.998310 | 1.998886 | 25 |
| 70 | 164 | 12 | 42 | 1.779667 | 1.779692 | 23 |
| 71 | 99 | 21 | 36 | 3.410046 | 3.410862 | 37 |
| 72 | 127 | 22 | 24 | 3.213896 | 3.218068 | 35 |
| 73 | 120 | 25 | 27 | 3.237068 | 3.241843 | 35 |
| 74 | 128 | 28 | 52 | 1.771379 | 1.773829 | 26 |
| 75 | 110 | 37 | 52 | 1.009497 | 1.009588 | 20 |
Timing
| Factor | |
|---|---|
| Cpu | 275504.95 |
| System | 777.32 |
| Elapsed | 277908.32 |
Report data
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