GENERAL INFO
| Title: | /AsTaW As01Ta04W07O39-1H-iso-25647120 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/114791 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HAsO39Ta4W7 |
| 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: | -10 |
| 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 | 0.55 |
| System | 0.03 |
| Elapsed | 1.24 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.00 |
| System | 0.05 |
| Elapsed | 1.89 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.80 |
| System | 0.06 |
| Elapsed | 2.82 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.70 |
| System | 0.03 |
| Elapsed | 1.23 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.81 |
| System | 0.05 |
| Elapsed | 2.92 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -362.0235 | eV |
| Kinetic Energy | 414.7898 | eV |
| Coulomb (Steric+OrbInt) Energy | 25.6390 | eV |
| XC Energy | -428.7437 | eV |
| Solvation | -118.9362 | eV |
| Total Bonding Energy | -469.2747 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000061408 |
| Orthogonalized Fragments: | 0.00040898450630 |
| SCF: | 0.00030643152273 |
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 |
|---|---|---|---|
| -11.95478106 | -5.42242656 | -0.34057031 | 13.13146938 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -17.65036509 | -10.05335512 | 19.78278482 | 19.61877476 | 7.26441906 | -1.96840967 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 3.741749 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 49.555 | 41.791 | 235.904 | 327.250 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 123.873 | 125.650 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 218.868 | 224.830 | |
| G (kJ.mol-1 // kcal.mol-1) | -45158.1 // -10793.1 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| Ta | 0.129755 | -2.571360 | 2.606000 |
| Ta | -0.061723 | 2.588378 | 2.541607 |
| Ta | 2.637347 | 2.565203 | -0.136667 |
| Ta | 2.579723 | -0.042334 | -2.682840 |
| As | -0.063412 | -0.057029 | -0.063203 |
| W | 0.151294 | 2.522746 | -2.564865 |
| W | 2.481036 | -2.679375 | 0.025140 |
| W | -2.560904 | 2.511802 | 0.087585 |
| W | -2.591224 | -2.521174 | -0.067288 |
| W | -2.540083 | -0.212569 | -2.658056 |
| W | -2.565468 | 0.147252 | 2.625433 |
| W | 2.591491 | -0.119082 | 2.572898 |
| O | 0.942055 | -1.039169 | 0.921736 |
| O | -1.091677 | -1.026571 | -1.013547 |
| O | 0.946689 | 0.924870 | -1.032918 |
| O | -0.980254 | 0.955014 | 0.996869 |
| O | -3.053375 | -1.118389 | 1.143448 |
| O | 3.027922 | -1.275794 | -1.132783 |
| O | -3.005210 | 1.111877 | -1.038639 |
| O | 3.079222 | 1.171688 | 1.251537 |
| O | 1.409017 | -1.191124 | -3.453226 |
| O | 1.175045 | 1.120743 | 3.060736 |
| O | -1.180875 | 1.126135 | -2.971949 |
| O | -1.262528 | -1.149831 | 3.063211 |
| O | -1.171399 | 3.003506 | -1.130462 |
| O | -1.243623 | -3.019713 | 1.180391 |
| O | 1.174047 | 3.104160 | 1.175905 |
| O | 1.240350 | -3.353097 | -1.061291 |
| O | 3.386199 | -1.511552 | 1.582104 |
| O | -3.459451 | -1.573971 | -1.553175 |
| O | 3.473682 | 1.566853 | -1.523000 |
| O | -3.467564 | 1.506314 | 1.561643 |
| O | 1.505521 | -1.463443 | 3.509339 |
| O | 1.486032 | 1.589625 | -3.489192 |
| O | -1.599389 | 1.493626 | 3.504434 |
| O | -1.915484 | -1.382422 | -3.828032 |
| O | -1.595008 | -3.652122 | -1.351528 |
| O | -1.602801 | 3.422234 | 1.526815 |
| O | 1.561832 | -3.476329 | 1.602024 |
| O | 1.440627 | 3.480351 | -1.554490 |
| O | -0.231385 | -3.806272 | 3.869500 |
| O | 4.034895 | -0.175025 | -3.781550 |
| O | -0.301698 | 3.733009 | -3.762769 |
| O | 0.208354 | 3.820415 | 3.839424 |
| O | 3.836375 | -3.813271 | -0.128089 |
| O | 3.856027 | 3.863673 | 0.190098 |
| O | -3.811657 | 3.713555 | -0.252966 |
| O | -3.890308 | -3.667135 | 0.248658 |
| O | -3.936131 | 0.426058 | -3.546707 |
| O | -3.845407 | -0.211832 | 3.781848 |
| O | 3.806312 | 0.188229 | 3.814957 |
| H | -0.624311 | -3.426631 | -1.309805 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 52 |
| 3,-1 | 75 |
| 3,+1 | 36 |
| 3,+3 | 11 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 0.129755 | -2.571360 | 2.606000 | 0.3882646E+07 |
| 2 | -0.061723 | 2.588378 | 2.541607 | 0.3882647E+07 |
| 3 | 2.637347 | 2.565203 | -0.136667 | 0.3882647E+07 |
| 4 | 2.579723 | -0.042334 | -2.682840 | 0.3882646E+07 |
| 5 | -0.063412 | -0.057029 | -0.063203 | 0.4276090E+05 |
| 6 | 0.151294 | 2.522746 | -2.564865 | 0.4361414E+07 |
| 7 | 2.481036 | -2.679375 | 0.025140 | 0.4361415E+07 |
| 8 | -2.560904 | 2.511802 | 0.087585 | 0.4361415E+07 |
| 9 | -2.591224 | -2.521174 | -0.067288 | 0.4361415E+07 |
| 10 | -2.540083 | -0.212569 | -2.658056 | 0.4361415E+07 |
| 11 | -2.565468 | 0.147252 | 2.625433 | 0.4361415E+07 |
| 12 | 2.591491 | -0.119082 | 2.572898 | 0.4361415E+07 |
| 13 | 0.942055 | -1.039169 | 0.921736 | 0.3190304E+03 |
| 14 | -1.091677 | -1.026571 | -1.013547 | 0.3190647E+03 |
| 15 | 0.946689 | 0.924870 | -1.032918 | 0.3190313E+03 |
| 16 | -0.980254 | 0.955014 | 0.996869 | 0.3189998E+03 |
| 17 | -3.053375 | -1.118389 | 1.143448 | 0.3188796E+03 |
| 18 | 3.027922 | -1.275794 | -1.132783 | 0.3188060E+03 |
| 19 | -3.005210 | 1.111877 | -1.038639 | 0.3189616E+03 |
| 20 | 3.079222 | 1.171688 | 1.251537 | 0.3188271E+03 |
| 21 | 1.409017 | -1.191124 | -3.453226 | 0.3191158E+03 |
| 22 | 1.175045 | 1.120743 | 3.060736 | 0.3188350E+03 |
| 23 | -1.180875 | 1.126135 | -2.971949 | 0.3188217E+03 |
| 24 | -1.262528 | -1.149831 | 3.063211 | 0.3188632E+03 |
| 25 | -1.171399 | 3.003506 | -1.130462 | 0.3188606E+03 |
| 26 | -1.243623 | -3.019713 | 1.180391 | 0.3188545E+03 |
| 27 | 1.174047 | 3.104160 | 1.175905 | 0.3188394E+03 |
| 28 | 1.240350 | -3.353097 | -1.061291 | 0.3191809E+03 |
| 29 | 3.386199 | -1.511552 | 1.582104 | 0.3189596E+03 |
| 30 | -3.459451 | -1.573971 | -1.553175 | 0.3188941E+03 |
| 31 | 3.473682 | 1.566853 | -1.523000 | 0.3189087E+03 |
| 32 | -3.467564 | 1.506314 | 1.561643 | 0.3189114E+03 |
| 33 | 1.505521 | -1.463443 | 3.509339 | 0.3188730E+03 |
| 34 | 1.486032 | 1.589625 | -3.489192 | 0.3189259E+03 |
| 35 | -1.599389 | 1.493626 | 3.504434 | 0.3189362E+03 |
| 36 | -1.915484 | -1.382422 | -3.828032 | 0.3192128E+03 |
| 37 | -1.595008 | -3.652122 | -1.351528 | 0.3186822E+03 |
| 38 | -1.602801 | 3.422234 | 1.526815 | 0.3188899E+03 |
| 39 | 1.561832 | -3.476329 | 1.602024 | 0.3188688E+03 |
| 40 | 1.440627 | 3.480351 | -1.554490 | 0.3188978E+03 |
| 41 | -0.231385 | -3.806272 | 3.869500 | 0.3190841E+03 |
| 42 | 4.034895 | -0.175025 | -3.781550 | 0.3190161E+03 |
| 43 | -0.301698 | 3.733009 | -3.762769 | 0.3192038E+03 |
| 44 | 0.208354 | 3.820415 | 3.839424 | 0.3190616E+03 |
| 45 | 3.836375 | -3.813271 | -0.128089 | 0.3191525E+03 |
| 46 | 3.856027 | 3.863673 | 0.190098 | 0.3190567E+03 |
| 47 | -3.811657 | 3.713555 | -0.252966 | 0.3191793E+03 |
| 48 | -3.890308 | -3.667135 | 0.248658 | 0.3192118E+03 |
| 49 | -3.936131 | 0.426058 | -3.546707 | 0.3191638E+03 |
| 50 | -3.845407 | -0.211832 | 3.781848 | 0.3192003E+03 |
| 51 | 3.806312 | 0.188229 | 3.814957 | 0.3191825E+03 |
| 52 | -0.624311 | -3.426631 | -1.309805 | 0.4417258E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 53 | -2.980814 | 0.006953 | 0.063791 | 0.7058542E-02 | 0.2797952E-01 | 0.1232085E-02 | 0.6396826E+00 | 0.7018714E+00 | 0.5409004E-02 | -0.3823128E-02 | 0.1585876E-02 |
| 55 | -1.742101 | 0.538813 | 1.773873 | 0.4513421E-01 | 0.1786063E+00 | 0.7783391E-01 | 0.2207460E+01 | 0.1416426E-01 | 0.4619548E-01 | -0.4773938E-01 | -0.1543902E-02 |
| 57 | -1.804455 | -1.733293 | -0.526665 | 0.5638692E-01 | 0.2229716E+00 | 0.1328003E+00 | 0.2562482E+01 | 0.1971934E-01 | 0.6096863E-01 | -0.6619436E-01 | -0.5225732E-02 |
| 58 | -3.011889 | -0.931254 | -2.059739 | 0.1314137E+00 | 0.4971568E+00 | 0.8726551E+00 | 0.4708189E+01 | 0.3412054E-01 | 0.1803890E+00 | -0.2364888E+00 | -0.5609978E-01 |
| 62 | -3.235427 | 3.159479 | -0.095020 | 0.2250960E+00 | 0.8323938E+00 | 0.2723653E+01 | 0.6895470E+01 | 0.7385092E-02 | 0.3778884E+00 | -0.5476784E+00 | -0.1697900E+00 |
| 63 | -3.033382 | -2.008771 | -0.858838 | 0.1359281E+00 | 0.5352077E+00 | 0.9635859E+00 | 0.4626716E+01 | 0.6233724E-01 | 0.1923785E+00 | -0.2509551E+00 | -0.5857660E-01 |
| 71 | -2.808702 | -0.522721 | 1.837879 | 0.1185074E+00 | 0.4900287E+00 | 0.7489810E+00 | 0.4020693E+01 | 0.7432518E-02 | 0.1637654E+00 | -0.2050236E+00 | -0.4125823E-01 |
| 72 | -2.771320 | 0.483618 | -1.800854 | 0.8491314E-01 | 0.3571505E+00 | 0.3642934E+00 | 0.3165095E+01 | 0.5319300E-02 | 0.1066257E+00 | -0.1239638E+00 | -0.1733809E-01 |
| 73 | -3.293532 | 0.131724 | -3.135625 | 0.2217324E+00 | 0.8222625E+00 | 0.2649481E+01 | 0.6807452E+01 | 0.2079302E-01 | 0.3702734E+00 | -0.5349812E+00 | -0.1647078E+00 |
| 74 | -3.255955 | -0.045666 | 3.249066 | 0.2284275E+00 | 0.8428071E+00 | 0.2808335E+01 | 0.6979091E+01 | 0.1803164E-02 | 0.3855523E+00 | -0.5604028E+00 | -0.1748505E+00 |
| 75 | -0.262246 | -1.277478 | -3.631597 | 0.4244885E-02 | 0.1470952E-01 | 0.4054574E-03 | 0.5213441E+00 | 0.1263677E+00 | 0.2771117E-02 | -0.1864853E-02 | 0.9062633E-03 |
| 78 | -3.029132 | 0.868247 | 2.047216 | 0.1416805E+00 | 0.5606771E+00 | 0.1056708E+01 | 0.4732426E+01 | 0.4911327E-01 | 0.2040030E+00 | -0.2678367E+00 | -0.6383369E-01 |
| 80 | -2.043382 | -3.104986 | -0.741123 | 0.1339808E+00 | 0.4962816E+00 | 0.8961371E+00 | 0.4871052E+01 | 0.1070668E+00 | 0.1834392E+00 | -0.2428079E+00 | -0.5936876E-01 |
| 82 | -2.784776 | 1.757014 | -0.515316 | 0.1778739E+00 | 0.7323073E+00 | 0.1793943E+01 | 0.5293871E+01 | 0.1320985E-01 | 0.2835821E+00 | -0.3840873E+00 | -0.1005052E+00 |
| 85 | -0.507108 | 1.733575 | 1.731400 | 0.4205363E-01 | 0.1787591E+00 | 0.7736472E-01 | 0.1960427E+01 | 0.2037034E-01 | 0.4439503E-01 | -0.4410028E-01 | 0.2947481E-03 |
| 88 | -3.024312 | 1.970930 | 0.869073 | 0.1241046E+00 | 0.4802658E+00 | 0.7780477E+00 | 0.4430415E+01 | 0.2640054E-01 | 0.1687017E+00 | -0.2173369E+00 | -0.4863521E-01 |
| 90 | -1.816785 | 2.758573 | -0.562145 | 0.1511486E+00 | 0.6226358E+00 | 0.1270709E+01 | 0.4746634E+01 | 0.1798864E-01 | 0.2269153E+00 | -0.2981717E+00 | -0.7125636E-01 |
| 91 | -2.041167 | 2.980095 | 0.853764 | 0.1399929E+00 | 0.5537426E+00 | 0.1022946E+01 | 0.4696942E+01 | 0.2962885E-01 | 0.2006611E+00 | -0.2628866E+00 | -0.6222548E-01 |
| 92 | -1.814547 | 0.499519 | -2.808627 | 0.1421595E+00 | 0.5886800E+00 | 0.1122123E+01 | 0.4532736E+01 | 0.1624469E-01 | 0.2092938E+00 | -0.2714176E+00 | -0.6212379E-01 |
| 94 | -2.040391 | 0.867830 | 3.081921 | 0.1705599E+00 | 0.6565585E+00 | 0.1549623E+01 | 0.5505557E+01 | 0.3921042E-01 | 0.2600398E+00 | -0.3559399E+00 | -0.9590014E-01 |
| 97 | -1.867388 | -2.774029 | 0.596839 | 0.1555683E+00 | 0.6382257E+00 | 0.1343563E+01 | 0.4858559E+01 | 0.1777168E-01 | 0.2355733E+00 | -0.3115902E+00 | -0.7601691E-01 |
| 98 | -1.736891 | 1.700933 | 0.533539 | 0.4697503E-01 | 0.1860809E+00 | 0.8547855E-01 | 0.2264764E+01 | 0.3598779E-01 | 0.4857305E-01 | -0.5062587E-01 | -0.2052818E-02 |
| 100 | -1.781065 | -0.602352 | -1.794715 | 0.5322324E-01 | 0.2111627E+00 | 0.1180303E+00 | 0.2457527E+01 | 0.1637004E-01 | 0.5681620E-01 | -0.6084172E-01 | -0.4025523E-02 |
| 101 | -1.865919 | -0.545713 | 2.844133 | 0.1603888E+00 | 0.6634134E+00 | 0.1446758E+01 | 0.4917965E+01 | 0.1264632E-01 | 0.2465124E+00 | -0.3271715E+00 | -0.8065905E-01 |
| 103 | 0.517940 | -1.766377 | 1.725134 | 0.4349455E-01 | 0.1843231E+00 | 0.8302801E-01 | 0.2011059E+01 | 0.1600703E-01 | 0.4616571E-01 | -0.4625065E-01 | -0.8493367E-04 |
| 104 | -0.841996 | -3.475864 | -1.318067 | 0.3189734E+00 | -0.1637952E+01 | 0.5634771E+01 | -0.6264736E+01 | 0.3307859E-02 | 0.1545637E+00 | -0.7186155E+00 | -0.5640518E+00 |
| 105 | -0.557376 | 1.779399 | -2.764567 | 0.1285321E+00 | 0.5444201E+00 | 0.9130206E+00 | 0.4143477E+01 | 0.1452576E-01 | 0.1847280E+00 | -0.2333510E+00 | -0.4862299E-01 |
| 107 | -0.870382 | 2.005565 | 3.037321 | 0.8999697E-01 | 0.3785898E+00 | 0.4280201E+00 | 0.3289708E+01 | 0.3489442E-02 | 0.1149921E+00 | -0.1353367E+00 | -0.2034460E-01 |
| 111 | -0.605736 | -1.816993 | 2.837856 | 0.1067520E+00 | 0.4655430E+00 | 0.6507419E+00 | 0.3555879E+01 | 0.1310472E-01 | 0.1465661E+00 | -0.1767465E+00 | -0.3018037E-01 |
| 112 | 1.461420 | -2.199694 | -2.162475 | 0.5755379E-02 | 0.2191220E-01 | 0.7075316E-03 | 0.5812777E+00 | 0.2785002E+01 | 0.4182745E-02 | -0.2887439E-02 | 0.1295305E-02 |
| 114 | -0.877098 | 3.017224 | 1.999110 | 0.1153813E+00 | 0.4685690E+00 | 0.7128569E+00 | 0.4021596E+01 | 0.1260778E-01 | 0.1566113E+00 | -0.1960804E+00 | -0.3946905E-01 |
| 115 | -0.550890 | 2.759716 | -1.802745 | 0.1180521E+00 | 0.4907154E+00 | 0.7432572E+00 | 0.3989386E+01 | 0.5917448E-02 | 0.1633548E+00 | -0.2040307E+00 | -0.4067592E-01 |
| 118 | 0.531774 | 1.686943 | -1.761081 | 0.5186928E-01 | 0.2081053E+00 | 0.1107277E+00 | 0.2388803E+01 | 0.1519355E-01 | 0.5539766E-01 | -0.5876899E-01 | -0.3371331E-02 |
| 120 | 0.082412 | 3.249557 | 3.237974 | 0.2017713E+00 | 0.7635326E+00 | 0.2195559E+01 | 0.6264475E+01 | 0.2933302E-02 | 0.3265526E+00 | -0.4622220E+00 | -0.1356694E+00 |
| 121 | 0.419975 | 0.418117 | -0.531882 | 0.1813369E+00 | 0.4732833E+00 | 0.1226945E+01 | 0.8458677E+01 | 0.3010076E-02 | 0.2456868E+00 | -0.3730528E+00 | -0.1273660E+00 |
| 122 | -0.505619 | 0.429165 | 0.446558 | 0.1738742E+00 | 0.4424684E+00 | 0.1092180E+01 | 0.8435734E+01 | 0.7404423E-03 | 0.2292675E+00 | -0.3479179E+00 | -0.1186504E+00 |
| 124 | 0.021072 | -3.416226 | -1.213609 | 0.2820966E-01 | 0.9015518E-01 | 0.3231989E-01 | 0.1998108E+01 | 0.7032693E-02 | 0.2253169E-01 | -0.2252458E-01 | 0.7107844E-05 |
| 125 | -0.063145 | -3.234390 | 3.284145 | 0.2051009E+00 | 0.7785360E+00 | 0.2280343E+01 | 0.6313646E+01 | 0.2104178E-02 | 0.3345644E+00 | -0.4744948E+00 | -0.1399304E+00 |
| 126 | -0.598258 | -2.796809 | 1.850258 | 0.1100619E+00 | 0.4768620E+00 | 0.6890308E+00 | 0.3652712E+01 | 0.4173961E-02 | 0.1520536E+00 | -0.1848918E+00 | -0.3283814E-01 |
| 129 | 0.595708 | 1.807510 | 2.805184 | 0.1229365E+00 | 0.5259256E+00 | 0.8626685E+00 | 0.3982508E+01 | 0.1540532E-01 | 0.1749252E+00 | -0.2183690E+00 | -0.4344382E-01 |
| 131 | 0.859391 | -1.976174 | 3.072838 | 0.1271792E+00 | 0.5187810E+00 | 0.8834102E+00 | 0.4272242E+01 | 0.2936369E-01 | 0.1788117E+00 | -0.2279282E+00 | -0.4911650E-01 |
| 134 | 0.597021 | 2.853832 | 1.810481 | 0.1507273E+00 | 0.6266510E+00 | 0.1301241E+01 | 0.4694331E+01 | 0.1344750E-01 | 0.2270130E+00 | -0.2973632E+00 | -0.7035023E-01 |
| 135 | 0.839581 | 3.019667 | -2.014878 | 0.1610663E+00 | 0.6237854E+00 | 0.1371126E+01 | 0.5267271E+01 | 0.4335954E-01 | 0.2408662E+00 | -0.3257860E+00 | -0.8491984E-01 |
| 136 | 1.999967 | 3.035460 | -0.883286 | 0.1019236E+00 | 0.4202719E+00 | 0.5542452E+00 | 0.3646479E+01 | 0.4883889E-02 | 0.1339000E+00 | -0.1627321E+00 | -0.2883204E-01 |
| 137 | 0.419533 | -0.531142 | 0.410777 | 0.1789966E+00 | 0.4627397E+00 | 0.1184866E+01 | 0.8466117E+01 | 0.8146611E-02 | 0.2403570E+00 | -0.3650290E+00 | -0.1246720E+00 |
| 140 | 1.756838 | 1.708885 | -0.570546 | 0.3381622E-01 | 0.1414355E+00 | 0.4491635E-01 | 0.1722912E+01 | 0.5952974E-01 | 0.3372596E-01 | -0.3209304E-01 | 0.1632921E-02 |
| 142 | 0.865904 | 2.013556 | -3.045152 | 0.1709617E+00 | 0.6717412E+00 | 0.1576759E+01 | 0.5402267E+01 | 0.6439969E-01 | 0.2631621E+00 | -0.3583888E+00 | -0.9522678E-01 |
| 146 | 1.678170 | -1.825894 | 0.462477 | 0.4397074E-01 | 0.1717130E+00 | 0.7302254E-01 | 0.2198280E+01 | 0.2465108E-01 | 0.4434688E-01 | -0.4576551E-01 | -0.1418637E-02 |
| 148 | 1.950528 | -0.657589 | -3.097828 | 0.2007386E+00 | 0.7876391E+00 | 0.2234354E+01 | 0.6021030E+01 | 0.1226140E-01 | 0.3288731E+00 | -0.4608364E+00 | -0.1319633E+00 |
| 149 | 1.736638 | -0.574345 | 1.715800 | 0.3599690E-01 | 0.1393271E+00 | 0.4348947E-01 | 0.1940972E+01 | 0.6429355E-01 | 0.3448911E-01 | -0.3414643E-01 | 0.3426765E-03 |
| 150 | 2.004153 | -0.832048 | 3.054901 | 0.1355651E+00 | 0.5295272E+00 | 0.9485834E+00 | 0.4655552E+01 | 0.1263557E-01 | 0.1909729E+00 | -0.2495640E+00 | -0.5859112E-01 |
| 151 | 1.725869 | 0.423624 | -1.825709 | 0.3390808E-01 | 0.1420634E+00 | 0.4634382E-01 | 0.1723070E+01 | 0.2179102E-01 | 0.3387662E-01 | -0.3223738E-01 | 0.1639237E-02 |
| 152 | 1.833471 | 0.539527 | 2.818348 | 0.1402551E+00 | 0.5724373E+00 | 0.1063347E+01 | 0.4557743E+01 | 0.1780107E-01 | 0.2041155E+00 | -0.2651216E+00 | -0.6100615E-01 |
| 153 | 2.003410 | 0.815946 | -3.092591 | 0.8812278E-01 | 0.3666989E+00 | 0.4069874E+00 | 0.3279320E+01 | 0.1246651E-01 | 0.1112216E+00 | -0.1307685E+00 | -0.1954689E-01 |
| 154 | 1.807480 | -3.040381 | -0.555829 | 0.2163930E+00 | 0.8376134E+00 | 0.2593816E+01 | 0.6416649E+01 | 0.1587501E-01 | 0.3635469E+00 | -0.5176904E+00 | -0.1541435E+00 |
| 155 | 1.987903 | -3.083281 | 0.864434 | 0.1276287E+00 | 0.4891779E+00 | 0.8198354E+00 | 0.4557505E+01 | 0.1160230E-01 | 0.1744226E+00 | -0.2265507E+00 | -0.5212813E-01 |
| 156 | 2.759720 | -1.927951 | -0.594130 | 0.1563032E+00 | 0.6392160E+00 | 0.1352880E+01 | 0.4889284E+01 | 0.8403517E-02 | 0.2367572E+00 | -0.3137104E+00 | -0.7695319E-01 |
| 157 | 1.860614 | 2.843196 | 0.558479 | 0.1088422E+00 | 0.4714162E+00 | 0.6675434E+00 | 0.3626913E+01 | 0.2640158E-01 | 0.1498104E+00 | -0.1817668E+00 | -0.3195639E-01 |
| 158 | 2.837109 | 0.570162 | 1.865375 | 0.1518712E+00 | 0.6297528E+00 | 0.1286500E+01 | 0.4730444E+01 | 0.1541840E-01 | 0.2290842E+00 | -0.3007303E+00 | -0.7164602E-01 |
| 159 | 3.041813 | 0.803257 | -2.065474 | 0.7983206E-01 | 0.3357625E+00 | 0.3227615E+00 | 0.3037688E+01 | 0.4783610E-02 | 0.9845800E-01 | -0.1129754E+00 | -0.1451736E-01 |
| 160 | 3.211692 | -3.290842 | -0.056541 | 0.2216629E+00 | 0.8160568E+00 | 0.2630779E+01 | 0.6855638E+01 | 0.9225628E-02 | 0.3691174E+00 | -0.5342206E+00 | -0.1651032E+00 |
| 161 | 2.941908 | -2.057443 | 0.842752 | 0.8684829E-01 | 0.3406996E+00 | 0.3531004E+00 | 0.3444903E+01 | 0.1101118E-01 | 0.1056865E+00 | -0.1261981E+00 | -0.2051158E-01 |
| 162 | 3.073125 | 2.026401 | -0.877017 | 0.1586960E+00 | 0.6337614E+00 | 0.1386099E+01 | 0.5057826E+01 | 0.2706602E-01 | 0.2391875E+00 | -0.3199347E+00 | -0.8074716E-01 |
| 163 | 2.859196 | 1.826578 | 0.599216 | 0.1138137E+00 | 0.4888142E+00 | 0.7373422E+00 | 0.3768140E+01 | 0.1380695E-01 | 0.1582157E+00 | -0.1942279E+00 | -0.3601216E-01 |
| 164 | 3.291586 | 3.261914 | 0.037753 | 0.2014597E+00 | 0.7547894E+00 | 0.2173016E+01 | 0.6320735E+01 | 0.1006729E-01 | 0.3245826E+00 | -0.4604678E+00 | -0.1358852E+00 |
| 165 | 3.246856 | 0.045988 | 3.243141 | 0.2272303E+00 | 0.8246740E+00 | 0.2742748E+01 | 0.7070355E+01 | 0.2637545E-02 | 0.3803931E+00 | -0.5546177E+00 | -0.1742246E+00 |
| 166 | 2.999603 | -0.864447 | 2.034202 | 0.1665053E+00 | 0.6507235E+00 | 0.1484719E+01 | 0.5336587E+01 | 0.5014832E-01 | 0.2531474E+00 | -0.3436139E+00 | -0.9046649E-01 |
| 167 | 2.805539 | -0.694724 | -1.862593 | 0.1088596E+00 | 0.4688446E+00 | 0.6706084E+00 | 0.3647782E+01 | 0.3744079E-02 | 0.1494009E+00 | -0.1815906E+00 | -0.3218974E-01 |
| 168 | -3.291960 | -3.139441 | 0.101076 | 0.2288449E+00 | 0.8598322E+00 | 0.2862761E+01 | 0.6861747E+01 | 0.2703516E-02 | 0.3891367E+00 | -0.5633153E+00 | -0.1741786E+00 |
| 169 | -2.820276 | -1.771281 | 0.581656 | 0.1517957E+00 | 0.6351059E+00 | 0.1296542E+01 | 0.4686689E+01 | 0.2111723E-01 | 0.2298736E+00 | -0.3009708E+00 | -0.7109716E-01 |
| 170 | -2.202062 | -0.843927 | -3.287127 | 0.2239675E+00 | 0.8744876E+00 | 0.2806684E+01 | 0.6508805E+01 | 0.9733968E-02 | 0.3829091E+00 | -0.5471964E+00 | -0.1642872E+00 |
| 171 | -0.564246 | -0.521903 | -0.520188 | 0.1841522E+00 | 0.4834562E+00 | 0.1268141E+01 | 0.8496056E+01 | 0.2861884E-01 | 0.2517207E+00 | -0.3825773E+00 | -0.1308566E+00 |
| 172 | -0.092296 | 3.175345 | -3.210752 | 0.2282029E+00 | 0.8514386E+00 | 0.2828503E+01 | 0.6897022E+01 | 0.2687719E-03 | 0.3865894E+00 | -0.5603191E+00 | -0.1737297E+00 |
| 173 | 0.888760 | -3.040236 | 2.063431 | 0.1322128E+00 | 0.5406039E+00 | 0.9618001E+00 | 0.4373775E+01 | 0.4436697E-01 | 0.1886206E+00 | -0.2420903E+00 | -0.5346966E-01 |
| 174 | 3.359824 | -0.113047 | -3.272067 | 0.1925356E+00 | 0.7217513E+00 | 0.1977899E+01 | 0.6129297E+01 | 0.2482388E-01 | 0.3046181E+00 | -0.4287983E+00 | -0.1241802E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 54 | -1.712546 | -0.512151 | 0.553625 | 0.9145327E-02 | 0.3550830E-01 | 0.1035800E-02 | 0.7761555E+00 | -0.1480345E+01 | 0.7066381E-02 | -0.5255688E-02 | 0.1810693E-02 |
| 56 | -2.201121 | 1.243297 | 1.229359 | 0.2686992E-01 | 0.1061245E+00 | 0.1595742E-01 | 0.1565219E+01 | -0.5277887E+01 | 0.2460858E-01 | -0.2268604E-01 | 0.1922538E-02 |
| 64 | -0.556569 | -0.601247 | 1.684564 | 0.7767259E-02 | 0.2980353E-01 | 0.6922344E-03 | 0.7043553E+00 | -0.1418303E+01 | 0.5841933E-02 | -0.4232983E-02 | 0.1608949E-02 |
| 65 | -0.606655 | 0.487205 | -1.658590 | 0.9431527E-02 | 0.3694845E-01 | 0.1159110E-02 | 0.7852120E+00 | -0.1522496E+01 | 0.7366924E-02 | -0.5496735E-02 | 0.1870189E-02 |
| 66 | -0.291031 | -0.999209 | -2.741962 | 0.2672110E-02 | 0.1008304E-01 | 0.7255127E-04 | 0.3516512E+00 | -0.1242656E+01 | 0.1828245E-02 | -0.1135730E-02 | 0.6925155E-03 |
| 67 | -2.253745 | -1.200691 | -1.343129 | 0.3160981E-01 | 0.1338028E+00 | 0.2597253E-01 | 0.1627488E+01 | -0.7074792E+01 | 0.3137391E-01 | -0.2929711E-01 | 0.2076800E-02 |
| 68 | -2.965914 | -0.327541 | -0.299341 | 0.6467231E-02 | 0.2724047E-01 | 0.6196079E-03 | 0.5678878E+00 | -0.1440604E+01 | 0.5184642E-02 | -0.3559167E-02 | 0.1625476E-02 |
| 69 | -0.564692 | 1.631308 | -0.552287 | 0.8672459E-02 | 0.3336956E-01 | 0.8957287E-03 | 0.7559616E+00 | -0.1453553E+01 | 0.6612682E-02 | -0.4882973E-02 | 0.1729709E-02 |
| 70 | -2.984939 | 0.249699 | 0.321068 | 0.6801057E-02 | 0.2907413E-01 | 0.8113659E-03 | 0.5786293E+00 | -0.1744855E+01 | 0.5546653E-02 | -0.3824773E-02 | 0.1721880E-02 |
| 76 | -1.771744 | 1.715929 | -1.716839 | 0.1187046E-01 | 0.5813785E-01 | 0.2277017E-02 | 0.7321503E+00 | -0.1272776E+01 | 0.1146321E-01 | -0.8391957E-02 | 0.3071252E-02 |
| 77 | -1.821410 | -1.746308 | 1.788378 | 0.1210436E-01 | 0.5940596E-01 | 0.2350745E-02 | 0.7402069E+00 | -0.1256226E+01 | 0.1173319E-01 | -0.8614888E-02 | 0.3118301E-02 |
| 81 | -2.039306 | 2.018576 | 2.070760 | 0.1202720E-01 | 0.5406899E-01 | 0.1657605E-02 | 0.8046479E+00 | -0.1115269E+01 | 0.1082427E-01 | -0.8131291E-02 | 0.2692979E-02 |
| 86 | -0.608523 | -1.686016 | 0.537338 | 0.8794141E-02 | 0.3323880E-01 | 0.9100928E-03 | 0.7767659E+00 | -0.1483781E+01 | 0.6615582E-02 | -0.4921464E-02 | 0.1694118E-02 |
| 87 | 0.307074 | -1.986571 | -0.726460 | 0.5157107E-02 | 0.1979653E-01 | 0.4185932E-03 | 0.5358391E+00 | -0.2119249E+01 | 0.3741411E-02 | -0.2533690E-02 | 0.1207721E-02 |
| 89 | 0.552684 | 1.693114 | 0.495875 | 0.7146386E-02 | 0.2648331E-01 | 0.5473215E-03 | 0.6898982E+00 | -0.1421529E+01 | 0.5175168E-02 | -0.3729508E-02 | 0.1445660E-02 |
| 93 | -1.683754 | 0.495370 | -0.501123 | 0.1007846E-01 | 0.3880938E-01 | 0.1299446E-02 | 0.8349617E+00 | -0.1544843E+01 | 0.7818412E-02 | -0.5934478E-02 | 0.1883934E-02 |
| 95 | -0.266396 | -0.502366 | -3.285288 | 0.2949616E-02 | 0.1107951E-01 | 0.1049836E-03 | 0.3773128E+00 | -0.1509799E+01 | 0.2020771E-02 | -0.1271663E-02 | 0.7491077E-03 |
| 96 | 0.056203 | -3.126291 | 0.116727 | 0.4901680E-02 | 0.1904259E-01 | 0.4381774E-03 | 0.5118335E+00 | -0.4013762E+01 | 0.3579874E-02 | -0.2399102E-02 | 0.1180773E-02 |
| 99 | -1.065493 | 2.169166 | 1.423837 | 0.2610944E-01 | 0.9935043E-01 | 0.1257800E-01 | 0.1593821E+01 | -0.2835193E+01 | 0.2315619E-01 | -0.2147477E-01 | 0.1681420E-02 |
| 102 | 1.655275 | -0.576417 | -0.607661 | 0.7917086E-02 | 0.3081866E-01 | 0.7606655E-03 | 0.7031938E+00 | -0.1450016E+01 | 0.6039422E-02 | -0.4374179E-02 | 0.1665243E-02 |
| 106 | -1.050755 | 1.426039 | 2.226152 | 0.2400497E-01 | 0.8968355E-01 | 0.9410534E-02 | 0.1534861E+01 | -0.2269766E+01 | 0.2068275E-01 | -0.1894461E-01 | 0.1738138E-02 |
| 108 | 2.187530 | 0.943002 | -1.532878 | 0.2171589E-01 | 0.7776069E-01 | 0.6944081E-02 | 0.1497898E+01 | -0.2181082E+01 | 0.1781335E-01 | -0.1618652E-01 | 0.1626824E-02 |
| 110 | 0.037070 | -0.099752 | 3.005211 | 0.5075887E-02 | 0.1986989E-01 | 0.4900828E-03 | 0.5199213E+00 | -0.6495908E+01 | 0.3742097E-02 | -0.2516722E-02 | 0.1225375E-02 |
| 113 | 1.542821 | -2.144619 | -2.104989 | 0.5747662E-02 | 0.2271271E-01 | 0.6393756E-03 | 0.5595379E+00 | -0.4157841E+01 | 0.4314978E-02 | -0.2951778E-02 | 0.1363200E-02 |
| 116 | 0.172763 | 3.008759 | -0.161227 | 0.5387254E-02 | 0.2133332E-01 | 0.4948136E-03 | 0.5347703E+00 | -0.2329354E+01 | 0.4030904E-02 | -0.2728478E-02 | 0.1302425E-02 |
| 119 | 1.692268 | 0.541363 | 0.525543 | 0.6689935E-02 | 0.2513725E-01 | 0.4955897E-03 | 0.6511262E+00 | -0.1425676E+01 | 0.4871522E-02 | -0.3458731E-02 | 0.1412791E-02 |
| 123 | 0.539302 | 0.469377 | 1.681938 | 0.7616369E-02 | 0.2914707E-01 | 0.6529410E-03 | 0.6970515E+00 | -0.1405304E+01 | 0.5704387E-02 | -0.4122007E-02 | 0.1582381E-02 |
| 127 | 1.451101 | 2.157836 | -1.026266 | 0.2278759E-01 | 0.8545128E-01 | 0.7929855E-02 | 0.1477039E+01 | -0.1999770E+01 | 0.1950083E-01 | -0.1763885E-01 | 0.1861987E-02 |
| 128 | 1.495114 | 0.910256 | -2.245459 | 0.2293714E-01 | 0.8820849E-01 | 0.7912271E-02 | 0.1446555E+01 | -0.1818916E+01 | 0.2001802E-01 | -0.1798391E-01 | 0.2034107E-02 |
| 130 | 1.120290 | -2.231056 | 1.339131 | 0.2636511E-01 | 0.1020358E+00 | 0.1498653E-01 | 0.1577284E+01 | -0.6246115E+01 | 0.2371177E-01 | -0.2191460E-01 | 0.1797173E-02 |
| 132 | 1.227847 | -1.216775 | 2.182345 | 0.2370675E-01 | 0.8937955E-01 | 0.1157675E-01 | 0.1508326E+01 | -0.6860568E+01 | 0.2051382E-01 | -0.1868275E-01 | 0.1831068E-02 |
| 133 | 2.022323 | -2.056732 | 2.100997 | 0.1193398E-01 | 0.5327436E-01 | 0.1684352E-02 | 0.8061278E+00 | -0.1160964E+01 | 0.1066848E-01 | -0.8018359E-02 | 0.2650116E-02 |
| 141 | 1.785158 | 1.800407 | 1.792407 | 0.1139553E-01 | 0.5264137E-01 | 0.1853350E-02 | 0.7553993E+00 | -0.1259075E+01 | 0.1043045E-01 | -0.7700552E-02 | 0.2729895E-02 |
| 143 | 3.008120 | 0.093276 | -0.096360 | 0.4288144E-02 | 0.1647123E-01 | 0.3078623E-03 | 0.4735177E+00 | -0.2878220E+01 | 0.3070180E-02 | -0.2022554E-02 | 0.1047627E-02 |
| 145 | 2.037458 | 2.016454 | -2.050006 | 0.1123815E-01 | 0.4780892E-01 | 0.1349586E-02 | 0.8126972E+00 | -0.1135002E+01 | 0.9587078E-02 | -0.7221925E-02 | 0.2365153E-02 |
| 147 | 2.151544 | -1.441607 | 1.056681 | 0.2557947E-01 | 0.9987982E-01 | 0.1334463E-01 | 0.1532103E+01 | -0.3552974E+01 | 0.2302273E-01 | -0.2107550E-01 | 0.1947229E-02 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 59 | -1.133616 | -1.107590 | 1.176211 | 0.5074714E-02 | 0.1955017E-01 | 0.1387026E-03 | 0.5282205E+00 | -0.8826007E-01 | 0.3688645E-02 | -0.2489747E-02 | 0.1198897E-02 |
| 60 | 0.012173 | -0.071409 | 2.333276 | 0.4187973E-02 | 0.1675805E-01 | 0.1224087E-03 | 0.4474345E+00 | -0.2296586E+00 | 0.3105431E-02 | -0.2021349E-02 | 0.1084082E-02 |
| 61 | -1.131797 | 1.116048 | -1.123053 | 0.5474271E-02 | 0.2145854E-01 | 0.1655428E-03 | 0.5460388E+00 | -0.2252350E+00 | 0.4064639E-02 | -0.2764644E-02 | 0.1299995E-02 |
| 79 | -2.281058 | -0.011480 | 0.062839 | 0.5479501E-02 | 0.2280521E-01 | 0.2236948E-03 | 0.5146131E+00 | -0.3972741E+00 | 0.4289862E-02 | -0.2878422E-02 | 0.1411440E-02 |
| 83 | -1.941981 | 1.928859 | 1.980561 | 0.1197852E-01 | 0.5322381E-01 | 0.1274136E-02 | 0.8119181E+00 | -0.8292900E+00 | 0.1067119E-01 | -0.8036433E-02 | 0.2634761E-02 |
| 84 | 1.131191 | 1.095607 | 1.062821 | 0.4287521E-02 | 0.1582779E-01 | 0.9274656E-04 | 0.4926479E+00 | -0.4827698E-01 | 0.2962862E-02 | -0.1968777E-02 | 0.9940856E-03 |
| 109 | -0.061591 | -2.414096 | -0.164301 | 0.3720298E-02 | 0.1484930E-01 | 0.9084030E-04 | 0.4145117E+00 | -0.2677363E+00 | 0.2731351E-02 | -0.1750376E-02 | 0.9809747E-03 |
| 117 | 0.046894 | 2.288901 | -0.003176 | 0.4338657E-02 | 0.1729064E-01 | 0.1278609E-03 | 0.4599680E+00 | -0.3280960E+00 | 0.3213153E-02 | -0.2103648E-02 | 0.1109505E-02 |
| 138 | 2.371152 | 0.019026 | -0.010252 | 0.3670971E-02 | 0.1477696E-01 | 0.1004816E-03 | 0.4073767E+00 | -0.2738685E+00 | 0.2713652E-02 | -0.1733063E-02 | 0.9805889E-03 |
| 139 | 1.880843 | -1.924301 | 1.949300 | 0.1175929E-01 | 0.5193528E-01 | 0.1119462E-02 | 0.8068368E+00 | -0.7088252E+00 | 0.1040185E-01 | -0.7819882E-02 | 0.2581970E-02 |
| 144 | 1.955026 | 1.916243 | -1.961898 | 0.1119552E-01 | 0.4732017E-01 | 0.1050706E-02 | 0.8159068E+00 | -0.7979546E+00 | 0.9495397E-02 | -0.7160751E-02 | 0.2334645E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 103 | 1 | 13 | 2.417475 | 2.419649 | 31 |
| 2 | 111 | 1 | 24 | 2.041627 | 2.041814 | 29 |
| 3 | 126 | 1 | 26 | 2.029668 | 2.029895 | 25 |
| 4 | 131 | 1 | 33 | 1.983994 | 1.984312 | 26 |
| 5 | 173 | 1 | 39 | 1.969208 | 1.969565 | 25 |
| 6 | 125 | 1 | 41 | 1.803292 | 1.803301 | 23 |
| 7 | 137 | 2 | 13 | 1.716295 | 1.716307 | 24 |
| 8 | 171 | 2 | 14 | 1.703084 | 1.703139 | 22 |
| 9 | 121 | 2 | 15 | 1.710198 | 1.710226 | 22 |
| 10 | 122 | 2 | 16 | 1.728752 | 1.728758 | 22 |
| 11 | 118 | 3 | 15 | 2.352173 | 2.354148 | 27 |
| 12 | 105 | 3 | 23 | 1.972540 | 1.972953 | 28 |
| 13 | 115 | 3 | 25 | 2.009516 | 2.009979 | 25 |
| 14 | 142 | 3 | 34 | 1.872598 | 1.872996 | 27 |
| 15 | 135 | 3 | 40 | 1.897431 | 1.897863 | 26 |
| 16 | 172 | 3 | 43 | 1.762077 | 1.762089 | 21 |
| 17 | 85 | 4 | 16 | 2.428536 | 2.430570 | 30 |
| 18 | 129 | 4 | 22 | 1.988226 | 1.988523 | 27 |
| 19 | 134 | 4 | 27 | 1.912668 | 1.912847 | 26 |
| 20 | 107 | 4 | 35 | 2.118946 | 2.119252 | 29 |
| 21 | 114 | 4 | 38 | 2.024855 | 2.025101 | 25 |
| 22 | 120 | 4 | 44 | 1.809748 | 1.809753 | 23 |
| 23 | 146 | 5 | 13 | 2.421285 | 2.422859 | 28 |
| 24 | 156 | 5 | 18 | 1.899976 | 1.900302 | 25 |
| 25 | 154 | 5 | 28 | 1.781442 | 1.781527 | 24 |
| 26 | 161 | 5 | 29 | 2.146455 | 2.146886 | 25 |
| 27 | 155 | 5 | 39 | 1.991641 | 1.992167 | 25 |
| 28 | 160 | 5 | 45 | 1.773738 | 1.773757 | 23 |
| 29 | 140 | 6 | 15 | 2.520374 | 2.522369 | 29 |
| 30 | 163 | 6 | 20 | 2.015999 | 2.016275 | 24 |
| 31 | 157 | 6 | 27 | 2.038275 | 2.038455 | 25 |
| 32 | 162 | 6 | 31 | 1.902125 | 1.902355 | 24 |
| 33 | 136 | 6 | 40 | 2.068781 | 2.069034 | 26 |
| 34 | 164 | 6 | 46 | 1.810519 | 1.810532 | 24 |
| 35 | 98 | 7 | 16 | 2.397674 | 2.399218 | 30 |
| 36 | 82 | 7 | 19 | 1.850831 | 1.851159 | 24 |
| 37 | 90 | 7 | 25 | 1.912103 | 1.912504 | 27 |
| 38 | 88 | 7 | 32 | 2.001471 | 2.001962 | 26 |
| 39 | 91 | 7 | 38 | 1.954030 | 1.954537 | 28 |
| 40 | 62 | 7 | 47 | 1.767645 | 1.767657 | 24 |
| 41 | 57 | 8 | 14 | 2.319027 | 2.321044 | 30 |
| 42 | 169 | 8 | 17 | 1.909782 | 1.910263 | 25 |
| 43 | 97 | 8 | 26 | 1.902964 | 1.903280 | 28 |
| 44 | 63 | 8 | 30 | 1.964401 | 1.965029 | 28 |
| 45 | 80 | 8 | 37 | 1.980092 | 1.981038 | 27 |
| 46 | 168 | 8 | 48 | 1.760871 | 1.760888 | 22 |
| 47 | 100 | 9 | 14 | 2.337710 | 2.339824 | 30 |
| 48 | 72 | 9 | 19 | 2.143131 | 2.143492 | 28 |
| 49 | 92 | 9 | 23 | 1.933418 | 1.933837 | 27 |
| 50 | 58 | 9 | 30 | 1.979751 | 1.980303 | 28 |
| 51 | 170 | 9 | 36 | 1.768481 | 1.768501 | 22 |
| 52 | 73 | 9 | 49 | 1.773836 | 1.773854 | 24 |
| 53 | 55 | 10 | 16 | 2.411972 | 2.413623 | 31 |
| 54 | 71 | 10 | 17 | 2.009024 | 2.009409 | 26 |
| 55 | 101 | 10 | 24 | 1.889901 | 1.890255 | 28 |
| 56 | 78 | 10 | 32 | 1.947428 | 1.948019 | 28 |
| 57 | 94 | 10 | 35 | 1.875814 | 1.876146 | 29 |
| 58 | 74 | 10 | 50 | 1.761953 | 1.761967 | 25 |
| 59 | 149 | 11 | 13 | 2.508693 | 2.510102 | 29 |
| 60 | 158 | 11 | 20 | 1.910488 | 1.910835 | 26 |
| 61 | 152 | 11 | 22 | 1.944600 | 1.944967 | 25 |
| 62 | 166 | 11 | 29 | 1.884730 | 1.885211 | 24 |
| 63 | 150 | 11 | 33 | 1.965594 | 1.966065 | 27 |
| 64 | 165 | 11 | 51 | 1.764353 | 1.764364 | 23 |
| 65 | 151 | 12 | 15 | 2.514862 | 2.516953 | 29 |
| 66 | 167 | 12 | 18 | 2.031006 | 2.031189 | 25 |
| 67 | 148 | 12 | 21 | 1.812116 | 1.812187 | 23 |
| 68 | 159 | 12 | 31 | 2.175747 | 2.176061 | 27 |
| 69 | 153 | 12 | 34 | 2.123594 | 2.123868 | 26 |
| 70 | 174 | 12 | 42 | 1.828194 | 1.828208 | 22 |
| 71 | 53 | 17 | 19 | 3.120563 | 3.122966 | 35 |
| 72 | 112 | 21 | 28 | 3.228611 | 3.255278 | 35 |
| 73 | 75 | 21 | 36 | 3.351027 | 3.351899 | 35 |
| 74 | 124 | 28 | 52 | 1.882585 | 1.885241 | 25 |
| 75 | 104 | 37 | 52 | 0.997417 | 0.997508 | 19 |
Timing
| Factor | |
|---|---|
| Cpu | 239506.00 |
| System | 459.41 |
| Elapsed | 241364.30 |
Report data
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