GENERAL INFO
| Title: | /AsMoW As01Mo06W05O39-2H-iso-1451670 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115735 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2AsMo6O39W5 |
| 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: | -5 |
| 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 | 0.75 |
| System | 0.06 |
| Elapsed | 1.48 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.59 |
| System | 0.06 |
| Elapsed | 1.95 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.49 |
| System | 0.06 |
| Elapsed | 1.83 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.98 |
| System | 0.06 |
| Elapsed | 1.38 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 2.68 |
| System | 0.08 |
| Elapsed | 3.11 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -353.1130 | eV |
| Kinetic Energy | 408.6330 | eV |
| Coulomb (Steric+OrbInt) Energy | -106.3911 | eV |
| XC Energy | -364.9215 | eV |
| Solvation | -29.4495 | eV |
| Total Bonding Energy | -445.2420 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000077646 |
| Orthogonalized Fragments: | 0.00039634457135 |
| SCF: | 0.00023961404574 |
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 |
|---|---|---|---|
| -0.08023961 | -0.95593941 | -2.27011633 | 2.46448507 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -11.82061122 | 5.92877740 | -2.24149292 | 6.51716190 | 8.06743765 | 5.30344931 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 4.146606 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 48.943 | 41.111 | 223.738 | 313.792 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 132.154 | 133.932 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 217.288 | 223.249 | |
| G (kJ.mol-1 // kcal.mol-1) | -42787.9 // -10226.6 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| W | 0.095347 | -2.590499 | 2.519490 |
| W | -0.106975 | 2.566154 | 2.514830 |
| W | 2.482256 | -2.564879 | -0.010739 |
| W | 2.577721 | 2.493699 | -0.082208 |
| W | -2.509176 | 0.115088 | 2.613317 |
| As | -0.085847 | -0.059077 | -0.058411 |
| Mo | 0.044691 | 2.566704 | -2.462052 |
| Mo | -2.665222 | 2.490572 | 0.127369 |
| Mo | -2.658839 | -2.512130 | -0.110289 |
| Mo | -2.477451 | -0.267092 | -2.735509 |
| Mo | 2.542956 | -0.170251 | 2.591504 |
| Mo | 2.578630 | 0.130911 | -2.627699 |
| O | 0.918701 | -1.035137 | 0.928350 |
| O | -1.073199 | -1.011629 | -1.042033 |
| O | 0.945204 | 0.951789 | -0.971121 |
| O | -0.997484 | 0.951793 | 0.990517 |
| O | -3.014554 | -1.099040 | 1.175463 |
| O | 3.049898 | -1.133321 | -1.111862 |
| O | -3.016467 | 1.200549 | -1.077460 |
| O | 3.019765 | 1.165204 | 1.186545 |
| O | 1.347491 | -1.261972 | -3.079937 |
| O | 1.126545 | 1.160574 | 2.963778 |
| O | -1.134538 | 1.128606 | -2.981206 |
| O | -1.156040 | -1.137280 | 3.051048 |
| O | -1.166485 | 3.070471 | -1.135202 |
| O | -1.213039 | -2.980704 | 1.224558 |
| O | 1.150397 | 3.025455 | 1.116685 |
| O | 1.193629 | -3.090699 | -1.158558 |
| O | 3.372835 | -1.493563 | 1.573355 |
| O | -3.464275 | -1.563379 | -1.553685 |
| O | 3.442726 | 1.494279 | -1.480291 |
| O | -3.450550 | 1.532258 | 1.617769 |
| O | 1.445121 | -1.498723 | 3.458973 |
| O | 1.540202 | 1.466773 | -3.428254 |
| O | -1.502503 | 1.538765 | 3.451005 |
| O | -1.817351 | -1.455362 | -3.820349 |
| O | -1.600082 | -3.665645 | -1.253738 |
| O | -1.503468 | 3.409357 | 1.525312 |
| O | 1.516399 | -3.413604 | 1.556038 |
| O | 1.546636 | 3.365006 | -1.531888 |
| O | -0.222476 | -3.779630 | 3.746286 |
| O | 3.854043 | -0.118154 | -3.769080 |
| O | -0.217803 | 3.727471 | -3.715897 |
| O | 0.241723 | 3.769016 | 3.720243 |
| O | 3.759430 | -3.740490 | -0.207470 |
| O | 3.768724 | 3.720492 | 0.222411 |
| O | -3.839280 | 3.730070 | -0.171787 |
| O | -3.926935 | -3.617383 | 0.276553 |
| O | -3.840625 | 0.359464 | -3.621486 |
| O | -3.711478 | -0.212239 | 3.823163 |
| O | 3.708301 | 0.186380 | 3.816024 |
| H | 1.160138 | -1.976898 | -2.388617 |
| H | -0.630470 | -3.423216 | -1.243257 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 53 |
| 3,-1 | 79 |
| 3,+3 | 11 |
| 3,+1 | 38 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 0.095347 | -2.590499 | 2.519490 | 0.4361414E+07 |
| 2 | -0.106975 | 2.566154 | 2.514830 | 0.4361414E+07 |
| 3 | 2.482256 | -2.564879 | -0.010739 | 0.4361415E+07 |
| 4 | 2.577721 | 2.493699 | -0.082208 | 0.4361414E+07 |
| 5 | -2.509176 | 0.115088 | 2.613317 | 0.4361414E+07 |
| 6 | -0.085847 | -0.059077 | -0.058411 | 0.4276084E+05 |
| 7 | 0.044691 | 2.566704 | -2.462052 | 0.1240648E+06 |
| 8 | -2.665222 | 2.490572 | 0.127369 | 0.1240648E+06 |
| 9 | -2.658839 | -2.512130 | -0.110289 | 0.1240649E+06 |
| 10 | -2.477451 | -0.267092 | -2.735509 | 0.1240647E+06 |
| 11 | 2.542956 | -0.170251 | 2.591504 | 0.1240649E+06 |
| 12 | 2.578630 | 0.130911 | -2.627699 | 0.1240649E+06 |
| 13 | 0.918701 | -1.035137 | 0.928350 | 0.3190156E+03 |
| 14 | -1.073199 | -1.011629 | -1.042033 | 0.3190930E+03 |
| 15 | 0.945204 | 0.951789 | -0.971121 | 0.3190299E+03 |
| 16 | -0.997484 | 0.951793 | 0.990517 | 0.3190031E+03 |
| 17 | -3.014554 | -1.099040 | 1.175463 | 0.3189393E+03 |
| 18 | 3.049898 | -1.133321 | -1.111862 | 0.3189217E+03 |
| 19 | -3.016467 | 1.200549 | -1.077460 | 0.3192068E+03 |
| 20 | 3.019765 | 1.165204 | 1.186545 | 0.3189335E+03 |
| 21 | 1.347491 | -1.261972 | -3.079937 | 0.3188151E+03 |
| 22 | 1.126545 | 1.160574 | 2.963778 | 0.3189379E+03 |
| 23 | -1.134538 | 1.128606 | -2.981206 | 0.3189677E+03 |
| 24 | -1.156040 | -1.137280 | 3.051048 | 0.3188872E+03 |
| 25 | -1.166485 | 3.070471 | -1.135202 | 0.3190388E+03 |
| 26 | -1.213039 | -2.980704 | 1.224558 | 0.3189375E+03 |
| 27 | 1.150397 | 3.025455 | 1.116685 | 0.3188684E+03 |
| 28 | 1.193629 | -3.090699 | -1.158558 | 0.3191469E+03 |
| 29 | 3.372835 | -1.493563 | 1.573355 | 0.3191059E+03 |
| 30 | -3.464275 | -1.563379 | -1.553685 | 0.3190716E+03 |
| 31 | 3.442726 | 1.494279 | -1.480291 | 0.3190202E+03 |
| 32 | -3.450550 | 1.532258 | 1.617769 | 0.3190175E+03 |
| 33 | 1.445121 | -1.498723 | 3.458973 | 0.3190190E+03 |
| 34 | 1.540202 | 1.466773 | -3.428254 | 0.3191276E+03 |
| 35 | -1.502503 | 1.538765 | 3.451005 | 0.3189585E+03 |
| 36 | -1.817351 | -1.455362 | -3.820349 | 0.3194552E+03 |
| 37 | -1.600082 | -3.665645 | -1.253738 | 0.3188180E+03 |
| 38 | -1.503468 | 3.409357 | 1.525312 | 0.3190269E+03 |
| 39 | 1.516399 | -3.413604 | 1.556038 | 0.3189624E+03 |
| 40 | 1.546636 | 3.365006 | -1.531888 | 0.3190356E+03 |
| 41 | -0.222476 | -3.779630 | 3.746286 | 0.3193289E+03 |
| 42 | 3.854043 | -0.118154 | -3.769080 | 0.3194521E+03 |
| 43 | -0.217803 | 3.727471 | -3.715897 | 0.3194723E+03 |
| 44 | 0.241723 | 3.769016 | 3.720243 | 0.3193233E+03 |
| 45 | 3.759430 | -3.740490 | -0.207470 | 0.3192847E+03 |
| 46 | 3.768724 | 3.720492 | 0.222411 | 0.3193338E+03 |
| 47 | -3.839280 | 3.730070 | -0.171787 | 0.3194427E+03 |
| 48 | -3.926935 | -3.617383 | 0.276553 | 0.3194828E+03 |
| 49 | -3.840625 | 0.359464 | -3.621486 | 0.3194188E+03 |
| 50 | -3.711478 | -0.212239 | 3.823163 | 0.3193346E+03 |
| 51 | 3.708301 | 0.186380 | 3.816024 | 0.3194617E+03 |
| 52 | 1.160138 | -1.976898 | -2.388617 | 0.4254609E+00 |
| 53 | -0.630470 | -3.423216 | -1.243257 | 0.4383476E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 54 | -3.336477 | -3.102987 | 0.095248 | 0.2337456E+00 | 0.8584095E+00 | 0.2940680E+01 | 0.7120181E+01 | 0.2399121E-02 | 0.3977362E+00 | -0.5808700E+00 | -0.1831338E+00 |
| 59 | -1.797933 | 1.691994 | 0.550642 | 0.4166392E-01 | 0.1720855E+00 | 0.6935416E-01 | 0.2005099E+01 | 0.1956809E-01 | 0.4305794E-01 | -0.4309450E-01 | -0.3655802E-04 |
| 60 | -3.292380 | 3.153085 | -0.031980 | 0.2298906E+00 | 0.8302330E+00 | 0.2793161E+01 | 0.7160587E+01 | 0.1183541E-01 | 0.3860787E+00 | -0.5645991E+00 | -0.1785204E+00 |
| 62 | -2.991805 | 0.866002 | 2.071322 | 0.1330850E+00 | 0.5283136E+00 | 0.9280896E+00 | 0.4524837E+01 | 0.4099091E-01 | 0.1876578E+00 | -0.2432372E+00 | -0.5557941E-01 |
| 65 | -3.059668 | 1.975520 | 0.915808 | 0.1365999E+00 | 0.5243062E+00 | 0.9478931E+00 | 0.4761881E+01 | 0.4637094E-01 | 0.1914129E+00 | -0.2517492E+00 | -0.6033631E-01 |
| 66 | -2.977946 | -0.944708 | -2.100015 | 0.1140142E+00 | 0.4290290E+00 | 0.6320411E+00 | 0.4305840E+01 | 0.3317134E-01 | 0.1484769E+00 | -0.1896966E+00 | -0.4121968E-01 |
| 68 | -2.825756 | -1.765858 | 0.571891 | 0.1304311E+00 | 0.5455760E+00 | 0.9210925E+00 | 0.4237014E+01 | 0.1506561E-01 | 0.1872466E+00 | -0.2380991E+00 | -0.5085256E-01 |
| 70 | -2.761240 | -0.530754 | 1.845303 | 0.1375766E+00 | 0.5705086E+00 | 0.1044282E+01 | 0.4428522E+01 | 0.9627506E-02 | 0.2003560E+00 | -0.2580849E+00 | -0.5772887E-01 |
| 71 | -1.719661 | 0.522993 | 1.763033 | 0.5008781E-01 | 0.2009098E+00 | 0.1010978E+00 | 0.2334347E+01 | 0.1420052E-01 | 0.5302636E-01 | -0.5582525E-01 | -0.2798898E-02 |
| 75 | -2.836466 | 1.799938 | -0.514652 | 0.1904091E+00 | 0.7641740E+00 | 0.2011504E+01 | 0.5682861E+01 | 0.3020559E-01 | 0.3083079E+00 | -0.4255724E+00 | -0.1172644E+00 |
| 77 | -2.073904 | -3.103223 | -0.702524 | 0.1394549E+00 | 0.5094750E+00 | 0.9631286E+00 | 0.5072397E+01 | 0.1282499E+00 | 0.1925900E+00 | -0.2578112E+00 | -0.6522123E-01 |
| 80 | -1.894879 | -2.740527 | 0.589304 | 0.1077624E+00 | 0.4431487E+00 | 0.5996464E+00 | 0.3794684E+01 | 0.2018424E-01 | 0.1439252E+00 | -0.1770631E+00 | -0.3313798E-01 |
| 81 | -1.830713 | -1.724042 | -0.559652 | 0.4718550E-01 | 0.1930215E+00 | 0.9234842E-01 | 0.2199657E+01 | 0.2599483E-01 | 0.4986113E-01 | -0.5146689E-01 | -0.1605754E-02 |
| 86 | -1.873328 | 2.780382 | -0.531907 | 0.1021285E+00 | 0.4177024E+00 | 0.5319710E+00 | 0.3681214E+01 | 0.8108075E-02 | 0.1336859E+00 | -0.1629462E+00 | -0.2926030E-01 |
| 87 | -2.040387 | 2.954783 | 0.859331 | 0.1074361E+00 | 0.4237914E+00 | 0.5681256E+00 | 0.3948010E+01 | 0.1999691E-01 | 0.1403457E+00 | -0.1747437E+00 | -0.3439790E-01 |
| 89 | -1.962961 | 0.873523 | 3.040770 | 0.1461965E+00 | 0.5734711E+00 | 0.1128622E+01 | 0.4875247E+01 | 0.4577568E-01 | 0.2120707E+00 | -0.2807737E+00 | -0.6870296E-01 |
| 94 | -1.742885 | -0.618840 | -1.846600 | 0.5236750E-01 | 0.2156061E+00 | 0.1207148E+00 | 0.2342727E+01 | 0.1283937E-01 | 0.5698045E-01 | -0.6005937E-01 | -0.3078920E-02 |
| 95 | -1.784176 | -0.555908 | 2.828936 | 0.1567307E+00 | 0.6620878E+00 | 0.1406189E+01 | 0.4741919E+01 | 0.2176079E-01 | 0.2411633E+00 | -0.3168046E+00 | -0.7564131E-01 |
| 98 | -1.766861 | 0.468041 | -2.846721 | 0.1273077E+00 | 0.5227115E+00 | 0.8684683E+00 | 0.4247260E+01 | 0.1500857E-01 | 0.1796224E+00 | -0.2285669E+00 | -0.4894453E-01 |
| 100 | 0.102781 | -2.012202 | -1.065237 | 0.8218692E-02 | 0.3159887E-01 | 0.1633141E-02 | 0.7299270E+00 | 0.5108907E+00 | 0.6227515E-02 | -0.4555312E-02 | 0.1672203E-02 |
| 102 | -0.846984 | 2.009086 | 2.994505 | 0.1336198E+00 | 0.5255762E+00 | 0.9312517E+00 | 0.4578913E+01 | 0.3200150E-01 | 0.1878697E+00 | -0.2443453E+00 | -0.5647563E-01 |
| 105 | -0.852229 | 2.998605 | 1.976131 | 0.1569435E+00 | 0.6150984E+00 | 0.1315605E+01 | 0.5115726E+01 | 0.4719159E-01 | 0.2336279E+00 | -0.3134811E+00 | -0.7985327E-01 |
| 106 | -0.565460 | -1.815192 | 2.787706 | 0.1235468E+00 | 0.5140790E+00 | 0.8301173E+00 | 0.4108050E+01 | 0.1510023E-01 | 0.1736741E+00 | -0.2188284E+00 | -0.4515434E-01 |
| 107 | -0.245144 | -1.310810 | -3.396875 | 0.4541289E-02 | 0.1758328E-01 | 0.5581807E-03 | 0.4880659E+00 | 0.1885762E+00 | 0.3288122E-02 | -0.2180423E-02 | 0.1107698E-02 |
| 108 | 0.233592 | -1.183053 | -1.931642 | 0.6835201E-02 | 0.2714799E-01 | 0.1152664E-02 | 0.6248766E+00 | 0.3912544E+00 | 0.5231504E-02 | -0.3676011E-02 | 0.1555493E-02 |
| 110 | -0.566851 | -0.515682 | -0.533413 | 0.1903465E+00 | 0.5163176E+00 | 0.1399470E+01 | 0.8406293E+01 | 0.2429113E-01 | 0.2668995E+00 | -0.4047196E+00 | -0.1378201E+00 |
| 114 | 1.665436 | -1.763871 | 0.451239 | 0.4884957E-01 | 0.1940593E+00 | 0.9496288E-01 | 0.2317998E+01 | 0.1116441E-01 | 0.5108611E-01 | -0.5365738E-01 | -0.2571274E-02 |
| 116 | -0.524991 | 0.425711 | 0.447086 | 0.1776614E+00 | 0.4681240E+00 | 0.1185002E+01 | 0.8264957E+01 | 0.4914584E-02 | 0.2392300E+00 | -0.3614291E+00 | -0.1221990E+00 |
| 118 | -0.601817 | 2.813366 | -1.756176 | 0.1593714E+00 | 0.6576120E+00 | 0.1402087E+01 | 0.4909014E+01 | 0.3305071E-01 | 0.2441115E+00 | -0.3238199E+00 | -0.7970844E-01 |
| 119 | -0.576623 | 1.801548 | -2.720711 | 0.1342395E+00 | 0.5685237E+00 | 0.9923297E+00 | 0.4265778E+01 | 0.1460159E-01 | 0.1958038E+00 | -0.2494766E+00 | -0.5367284E-01 |
| 120 | -0.075710 | -3.233355 | 3.182758 | 0.2435300E+00 | 0.8974604E+00 | 0.3216442E+01 | 0.7292088E+01 | 0.3442681E-02 | 0.4222584E+00 | -0.6201517E+00 | -0.1978933E+00 |
| 121 | -0.606796 | -2.779620 | 1.824885 | 0.1621844E+00 | 0.6813421E+00 | 0.1504729E+01 | 0.4878241E+01 | 0.2998058E-01 | 0.2520466E+00 | -0.3337578E+00 | -0.8171112E-01 |
| 122 | -0.542797 | 1.721897 | 1.716319 | 0.4716379E-01 | 0.1897336E+00 | 0.8785154E-01 | 0.2236060E+01 | 0.2631449E-01 | 0.4929959E-01 | -0.5116578E-01 | -0.1866190E-02 |
| 123 | 0.024734 | 2.965241 | -0.044237 | 0.5669598E-02 | 0.2275594E-01 | 0.7387024E-03 | 0.5458905E+00 | 0.2284450E+01 | 0.4310251E-02 | -0.2931516E-02 | 0.1378735E-02 |
| 124 | -0.093807 | 3.186602 | -3.132916 | 0.2324900E+00 | 0.8456657E+00 | 0.2883783E+01 | 0.7162891E+01 | 0.9995660E-03 | 0.3933364E+00 | -0.5752564E+00 | -0.1819200E+00 |
| 125 | 0.080780 | 3.216477 | 3.166768 | 0.2433588E+00 | 0.8920928E+00 | 0.3198525E+01 | 0.7327372E+01 | 0.5895527E-02 | 0.4210445E+00 | -0.6190657E+00 | -0.1980213E+00 |
| 126 | 0.409951 | 0.428145 | -0.497710 | 0.1820251E+00 | 0.4852123E+00 | 0.1265368E+01 | 0.8302970E+01 | 0.3837989E-02 | 0.2487314E+00 | -0.3761596E+00 | -0.1274283E+00 |
| 129 | -0.004721 | -3.307826 | -1.207478 | 0.2964995E-01 | 0.9354878E-01 | 0.3650494E-01 | 0.2092257E+01 | 0.5835562E-02 | 0.2374680E-01 | -0.2410641E-01 | -0.3596058E-03 |
| 130 | 0.853573 | -3.011890 | 1.994643 | 0.1580570E+00 | 0.6182704E+00 | 0.1333483E+01 | 0.5149805E+01 | 0.6064037E-01 | 0.2357106E+00 | -0.3168535E+00 | -0.8114297E-01 |
| 132 | 0.483663 | 1.723981 | -1.685243 | 0.4732328E-01 | 0.1937666E+00 | 0.9293346E-01 | 0.2201873E+01 | 0.2122587E-01 | 0.5007150E-01 | -0.5170135E-01 | -0.1629845E-02 |
| 133 | 0.495316 | -1.775633 | 1.687938 | 0.4967877E-01 | 0.2000777E+00 | 0.9959152E-01 | 0.2312239E+01 | 0.1863350E-01 | 0.5262242E-01 | -0.5522542E-01 | -0.2603000E-02 |
| 136 | 0.395733 | -0.530299 | 0.416356 | 0.1799250E+00 | 0.4764126E+00 | 0.1226548E+01 | 0.8294351E+01 | 0.4505801E-02 | 0.2440493E+00 | -0.3689955E+00 | -0.1249462E+00 |
| 140 | 1.963332 | -2.994004 | 0.819672 | 0.1160645E+00 | 0.4520761E+00 | 0.6792068E+00 | 0.4209535E+01 | 0.1784517E-01 | 0.1546389E+00 | -0.1962588E+00 | -0.4161991E-01 |
| 142 | 1.191448 | -2.330984 | -1.976065 | 0.5021372E-01 | 0.1284809E+00 | 0.1040385E+00 | 0.3665603E+01 | 0.1324508E-01 | 0.4103681E-01 | -0.4995339E-01 | -0.8916587E-02 |
| 143 | 2.934209 | -1.991213 | 0.823412 | 0.9462566E-01 | 0.3746402E+00 | 0.4352410E+00 | 0.3614212E+01 | 0.5017489E-03 | 0.1188579E+00 | -0.1440558E+00 | -0.2519786E-01 |
| 145 | 0.839952 | 2.966552 | -1.959783 | 0.1363858E+00 | 0.5325154E+00 | 0.9547948E+00 | 0.4676232E+01 | 0.5993735E-01 | 0.1925095E+00 | -0.2518901E+00 | -0.5938062E-01 |
| 146 | 1.700427 | -0.595840 | 1.727974 | 0.3655550E-01 | 0.1515000E+00 | 0.5068772E-01 | 0.1831421E+01 | 0.4172937E-01 | 0.3681086E-01 | -0.3574670E-01 | 0.1064154E-02 |
| 148 | 1.730061 | 0.533245 | -1.769014 | 0.3772313E-01 | 0.1557621E+00 | 0.5463588E-01 | 0.1877143E+01 | 0.3206816E-01 | 0.3814318E-01 | -0.3734583E-01 | 0.7973506E-03 |
| 149 | 1.784665 | -2.842732 | -0.624324 | 0.2046915E+00 | 0.7915421E+00 | 0.2300652E+01 | 0.6189261E+01 | 0.6228225E-02 | 0.3360512E+00 | -0.4742169E+00 | -0.1381657E+00 |
| 150 | 1.814558 | 2.760584 | 0.556752 | 0.1404951E+00 | 0.5915213E+00 | 0.1109352E+01 | 0.4423283E+01 | 0.8004477E-02 | 0.2076063E+00 | -0.2673323E+00 | -0.5972598E-01 |
| 151 | 2.017921 | 2.938878 | -0.848660 | 0.1304062E+00 | 0.5119286E+00 | 0.8815683E+00 | 0.4514062E+01 | 0.2834636E-01 | 0.1816080E+00 | -0.2352338E+00 | -0.5362584E-01 |
| 152 | 2.796478 | 1.780423 | 0.596466 | 0.1591102E+00 | 0.6691300E+00 | 0.1447701E+01 | 0.4811338E+01 | 0.2024518E-01 | 0.2456638E+00 | -0.3240450E+00 | -0.7838127E-01 |
| 154 | 1.950362 | -0.871213 | 3.030237 | 0.1391067E+00 | 0.5425920E+00 | 0.9972047E+00 | 0.4742998E+01 | 0.5148787E-01 | 0.1976617E+00 | -0.2596754E+00 | -0.6201371E-01 |
| 155 | 1.931518 | -0.615619 | -2.833949 | 0.1468072E+00 | 0.5531690E+00 | 0.1102837E+01 | 0.5089410E+01 | 0.1169200E+00 | 0.2094992E+00 | -0.2807061E+00 | -0.7120691E-01 |
| 156 | 3.016170 | 0.844899 | -2.008738 | 0.1223130E+00 | 0.4860321E+00 | 0.7659155E+00 | 0.4273030E+01 | 0.2961065E-01 | 0.1675399E+00 | -0.2135718E+00 | -0.4603190E-01 |
| 157 | 2.961794 | 0.043155 | 0.006221 | 0.5513873E-02 | 0.2204367E-01 | 0.6834386E-03 | 0.5379690E+00 | 0.2793042E+01 | 0.4168062E-02 | -0.2825206E-02 | 0.1342855E-02 |
| 158 | 2.806370 | -0.534318 | -1.827761 | 0.1065872E+00 | 0.4299372E+00 | 0.5717406E+00 | 0.3840457E+01 | 0.1693414E-01 | 0.1404543E+00 | -0.1734244E+00 | -0.3297004E-01 |
| 159 | 3.172330 | -3.200697 | -0.116213 | 0.2378917E+00 | 0.8766397E+00 | 0.3057682E+01 | 0.7179447E+01 | 0.8289588E-02 | 0.4083478E+00 | -0.5975357E+00 | -0.1891879E+00 |
| 161 | 3.020019 | 1.950633 | -0.828023 | 0.1499281E+00 | 0.5918966E+00 | 0.1203158E+01 | 0.4926127E+01 | 0.4363833E-01 | 0.2201393E+00 | -0.2923045E+00 | -0.7216518E-01 |
| 162 | 2.965637 | -0.871435 | 2.038449 | 0.1642047E+00 | 0.6393277E+00 | 0.1426998E+01 | 0.5307201E+01 | 0.6736496E-01 | 0.2479313E+00 | -0.3360307E+00 | -0.8809938E-01 |
| 163 | 3.165889 | 0.019919 | 3.246158 | 0.2333170E+00 | 0.8317339E+00 | 0.2860544E+01 | 0.7326098E+01 | 0.5463796E-02 | 0.3925125E+00 | -0.5770915E+00 | -0.1845790E+00 |
| 164 | 3.260620 | -0.001945 | -3.237670 | 0.2321227E+00 | 0.8293978E+00 | 0.2832856E+01 | 0.7284161E+01 | 0.1720022E-02 | 0.3899608E+00 | -0.5725721E+00 | -0.1826113E+00 |
| 165 | 1.722985 | 1.687986 | -0.515675 | 0.4472793E-01 | 0.1776167E+00 | 0.7638715E-01 | 0.2186556E+01 | 0.1262330E-01 | 0.4578483E-01 | -0.4716547E-01 | -0.1380646E-02 |
| 166 | -3.206990 | 0.067962 | -3.206798 | 0.2245039E+00 | 0.8284558E+00 | 0.2703673E+01 | 0.6897903E+01 | 0.2019126E-01 | 0.3761846E+00 | -0.5452553E+00 | -0.1690707E+00 |
| 167 | -2.744793 | 0.496226 | -1.863999 | 0.5752535E-01 | 0.2418313E+00 | 0.1537773E+00 | 0.2442677E+01 | 0.9144205E-02 | 0.6491839E-01 | -0.6937894E-01 | -0.4460552E-02 |
| 168 | -2.123664 | -0.902661 | -3.313624 | 0.2260424E+00 | 0.8499005E+00 | 0.2777983E+01 | 0.6800827E+01 | 0.1535855E-01 | 0.3824845E+00 | -0.5524939E+00 | -0.1700094E+00 |
| 169 | 0.562659 | 2.794295 | 1.767630 | 0.1413809E+00 | 0.5911747E+00 | 0.1119467E+01 | 0.4472480E+01 | 0.1162553E-01 | 0.2086965E+00 | -0.2695993E+00 | -0.6090280E-01 |
| 170 | 0.549990 | 1.812488 | 2.737320 | 0.1464687E+00 | 0.6145412E+00 | 0.1204820E+01 | 0.4563560E+01 | 0.1109156E-01 | 0.2192775E+00 | -0.2849197E+00 | -0.6564222E-01 |
| 171 | 0.826364 | 1.977867 | -2.948375 | 0.9375742E-01 | 0.3614463E+00 | 0.4124107E+00 | 0.3689029E+01 | 0.2432981E-01 | 0.1157988E+00 | -0.1412360E+00 | -0.2543722E-01 |
| 172 | 0.810903 | -1.998943 | 3.000592 | 0.1321923E+00 | 0.5211505E+00 | 0.9109551E+00 | 0.4535865E+01 | 0.2948363E-01 | 0.1853529E+00 | -0.2404182E+00 | -0.5506530E-01 |
| 173 | 1.792358 | 0.529869 | 2.769358 | 0.1198379E+00 | 0.5021389E+00 | 0.7670782E+00 | 0.3997419E+01 | 0.8730006E-02 | 0.1673256E+00 | -0.2091165E+00 | -0.4179091E-01 |
| 174 | 2.017422 | 0.839898 | -3.033018 | 0.1610638E+00 | 0.6262539E+00 | 0.1370135E+01 | 0.5246372E+01 | 0.7497780E-01 | 0.2412740E+00 | -0.3259846E+00 | -0.8471056E-01 |
| 175 | 2.769586 | -1.797403 | -0.600860 | 0.1587947E+00 | 0.6498775E+00 | 0.1404378E+01 | 0.4937513E+01 | 0.1750111E-01 | 0.2420120E+00 | -0.3215546E+00 | -0.7954263E-01 |
| 176 | 2.775778 | 0.532363 | 1.848724 | 0.1144880E+00 | 0.4770420E+00 | 0.6946701E+00 | 0.3899328E+01 | 0.1040233E-01 | 0.1570130E+00 | -0.1947654E+00 | -0.3775247E-01 |
| 177 | 3.221852 | 3.157305 | 0.081812 | 0.2443387E+00 | 0.8926178E+00 | 0.3219751E+01 | 0.7372274E+01 | 0.1781265E-02 | 0.4229623E+00 | -0.6227701E+00 | -0.1998078E+00 |
| 178 | -3.062930 | -1.999861 | -0.876682 | 0.1481140E+00 | 0.5713668E+00 | 0.1135301E+01 | 0.5000632E+01 | 0.7910008E-01 | 0.2142776E+00 | -0.2857135E+00 | -0.7143589E-01 |
| 179 | -0.847051 | -3.475147 | -1.244025 | 0.3169413E+00 | -0.1643952E+01 | 0.5633074E+01 | -0.6175734E+01 | 0.3058373E-02 | 0.1490335E+00 | -0.7090551E+00 | -0.5600216E+00 |
| 180 | -3.159421 | -0.061048 | 3.267383 | 0.2442351E+00 | 0.9000606E+00 | 0.3236905E+01 | 0.7306145E+01 | 0.1455723E-02 | 0.4240090E+00 | -0.6230028E+00 | -0.1989938E+00 |
| 181 | 1.203084 | -1.815559 | -2.541902 | 0.3026216E+00 | -0.1492270E+01 | 0.5041817E+01 | -0.6298915E+01 | 0.4951218E-02 | 0.1429417E+00 | -0.6589509E+00 | -0.5160092E+00 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 55 | -1.140155 | -1.116133 | 1.147272 | 0.5389271E-02 | 0.2101030E-01 | 0.1605072E-03 | 0.5433308E+00 | -0.2375625E+00 | 0.3977364E-02 | -0.2702153E-02 | 0.1275211E-02 |
| 58 | -1.161070 | 1.154929 | -1.097426 | 0.5195054E-02 | 0.1993578E-01 | 0.1445992E-03 | 0.5386377E+00 | -0.3208303E+00 | 0.3770054E-02 | -0.2556162E-02 | 0.1213892E-02 |
| 76 | -0.054499 | 2.293696 | 0.019376 | 0.4549564E-02 | 0.1862165E-01 | 0.1512048E-03 | 0.4622511E+00 | -0.3525052E+00 | 0.3462270E-02 | -0.2269127E-02 | 0.1193143E-02 |
| 82 | -0.124798 | -2.411522 | -0.120626 | 0.4096440E-02 | 0.1643436E-01 | 0.1211513E-03 | 0.4397488E+00 | -0.3041740E+00 | 0.3040185E-02 | -0.1971779E-02 | 0.1068406E-02 |
| 88 | -2.365892 | -0.021741 | -0.034513 | 0.4939701E-02 | 0.2014778E-01 | 0.2069214E-03 | 0.4900275E+00 | -0.5881643E+00 | 0.3769336E-02 | -0.2501728E-02 | 0.1267608E-02 |
| 96 | 0.999972 | -1.136945 | -1.229978 | 0.4600851E-02 | 0.1783216E-01 | 0.1445257E-03 | 0.4918199E+00 | -0.4338988E+00 | 0.3337452E-02 | -0.2216865E-02 | 0.1120588E-02 |
| 104 | 1.909317 | -1.935778 | 1.958335 | 0.1217014E-01 | 0.5653730E-01 | 0.1504954E-02 | 0.7848211E+00 | -0.8953426E+00 | 0.1127170E-01 | -0.8409080E-02 | 0.2862622E-02 |
| 112 | 0.033437 | -0.058685 | 2.287898 | 0.4686473E-02 | 0.1924552E-01 | 0.1651755E-03 | 0.4699234E+00 | -0.3586939E+00 | 0.3584417E-02 | -0.2357454E-02 | 0.1226963E-02 |
| 128 | 1.100784 | 1.052070 | 1.068090 | 0.4665162E-02 | 0.1835729E-01 | 0.1246750E-03 | 0.4889329E+00 | -0.2747306E+00 | 0.3433526E-02 | -0.2277730E-02 | 0.1155795E-02 |
| 135 | 2.276379 | -0.005773 | 0.048675 | 0.4412440E-02 | 0.1798407E-01 | 0.1404075E-03 | 0.4548378E+00 | -0.3159613E+00 | 0.3338171E-02 | -0.2180325E-02 | 0.1157846E-02 |
| 139 | 1.949471 | 1.895003 | -1.953375 | 0.1187213E-01 | 0.5533551E-01 | 0.1417780E-02 | 0.7694083E+00 | -0.9013153E+00 | 0.1099657E-01 | -0.8159259E-02 | 0.2837309E-02 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 56 | 0.173529 | 2.949941 | -0.190939 | 0.5636232E-02 | 0.2340012E-01 | 0.6208779E-03 | 0.5256660E+00 | -0.2828744E+01 | 0.4412547E-02 | -0.2975064E-02 | 0.1437483E-02 |
| 57 | -2.243802 | -1.162779 | -1.406690 | 0.2970704E-01 | 0.1239196E+00 | 0.2201149E-01 | 0.1584549E+01 | -0.5901758E+01 | 0.2883479E-01 | -0.2668968E-01 | 0.2145104E-02 |
| 61 | 1.327733 | -2.209293 | 1.068734 | 0.2954949E-01 | 0.1180848E+00 | 0.1921697E-01 | 0.1648172E+01 | -0.4087718E+01 | 0.2779013E-01 | -0.2605907E-01 | 0.1731066E-02 |
| 63 | 0.480942 | 1.668154 | 0.518554 | 0.8182923E-02 | 0.3232796E-01 | 0.7931028E-03 | 0.7082975E+00 | -0.1393088E+01 | 0.6342068E-02 | -0.4602147E-02 | 0.1739921E-02 |
| 64 | -2.205082 | 1.335865 | 1.154647 | 0.2682687E-01 | 0.1058956E+00 | 0.1522674E-01 | 0.1564415E+01 | -0.3869434E+01 | 0.2455196E-01 | -0.2263002E-01 | 0.1921940E-02 |
| 67 | -2.903458 | -0.258541 | -0.296344 | 0.5221004E-02 | 0.2168528E-01 | 0.3821429E-03 | 0.4993116E+00 | -0.1360669E+01 | 0.4065367E-02 | -0.2709415E-02 | 0.1355952E-02 |
| 69 | 2.159258 | 1.045478 | -1.386118 | 0.2532213E-01 | 0.9947517E-01 | 0.1287728E-01 | 0.1512629E+01 | -0.3163699E+01 | 0.2284874E-01 | -0.2082868E-01 | 0.2020056E-02 |
| 72 | -0.546919 | -0.569112 | 1.669308 | 0.8622134E-02 | 0.3392823E-01 | 0.8898780E-03 | 0.7363370E+00 | -0.1410347E+01 | 0.6695646E-02 | -0.4909236E-02 | 0.1786410E-02 |
| 73 | -0.596105 | 1.680572 | -0.515011 | 0.8129830E-02 | 0.3106816E-01 | 0.7709920E-03 | 0.7290657E+00 | -0.1444926E+01 | 0.6121808E-02 | -0.4476575E-02 | 0.1645233E-02 |
| 74 | -1.756980 | 1.747891 | -1.719465 | 0.1100234E-01 | 0.5315184E-01 | 0.1929712E-02 | 0.7056182E+00 | -0.1287531E+01 | 0.1042134E-01 | -0.7554729E-02 | 0.2866616E-02 |
| 78 | -0.660818 | -1.670829 | 0.500812 | 0.8935765E-02 | 0.3391098E-01 | 0.9731974E-03 | 0.7819142E+00 | -0.1517813E+01 | 0.6756641E-02 | -0.5035538E-02 | 0.1721104E-02 |
| 79 | -0.228637 | -2.337321 | -1.109014 | 0.7568732E-02 | 0.2989970E-01 | 0.8912042E-03 | 0.6724369E+00 | -0.1802821E+01 | 0.5821019E-02 | -0.4167113E-02 | 0.1653906E-02 |
| 83 | 0.389197 | -1.767745 | -0.706051 | 0.7464181E-02 | 0.2865344E-01 | 0.7938721E-03 | 0.6856040E+00 | -0.1757488E+01 | 0.5594111E-02 | -0.4024863E-02 | 0.1569249E-02 |
| 84 | -1.697136 | -0.548260 | 0.521024 | 0.9551217E-02 | 0.3646571E-01 | 0.1147019E-02 | 0.8125056E+00 | -0.1544713E+01 | 0.7312144E-02 | -0.5507859E-02 | 0.1804285E-02 |
| 85 | -1.167663 | 1.288426 | 2.192862 | 0.2830915E-01 | 0.1127818E+00 | 0.1788895E-01 | 0.1606640E+01 | -0.4898323E+01 | 0.2634696E-01 | -0.2449847E-01 | 0.1848492E-02 |
| 90 | -1.710663 | 0.517993 | -0.544340 | 0.9222664E-02 | 0.3506252E-01 | 0.1100357E-02 | 0.7971326E+00 | -0.1600565E+01 | 0.7008316E-02 | -0.5251001E-02 | 0.1757315E-02 |
| 91 | -1.781573 | -1.713076 | 1.787667 | 0.1234200E-01 | 0.6174162E-01 | 0.2547659E-02 | 0.7356605E+00 | -0.1258735E+01 | 0.1218281E-01 | -0.8930208E-02 | 0.3252599E-02 |
| 92 | 0.020685 | -2.962361 | 0.066659 | 0.4737085E-02 | 0.1874309E-01 | 0.3953033E-03 | 0.4912364E+00 | -0.2741292E+01 | 0.3507486E-02 | -0.2329199E-02 | 0.1178287E-02 |
| 93 | -0.359992 | -1.127471 | -2.756788 | 0.3578638E-02 | 0.1437606E-01 | 0.1545259E-03 | 0.4013310E+00 | -0.1346186E+01 | 0.2636409E-02 | -0.1678802E-02 | 0.9576070E-03 |
| 97 | -1.441509 | 2.148420 | 1.054597 | 0.2686580E-01 | 0.1055552E+00 | 0.1411187E-01 | 0.1573258E+01 | -0.2806402E+01 | 0.2451192E-01 | -0.2263505E-01 | 0.1876869E-02 |
| 99 | -0.572413 | 0.513182 | -1.657621 | 0.9571910E-02 | 0.3706069E-01 | 0.1187752E-02 | 0.8023503E+00 | -0.1548270E+01 | 0.7415767E-02 | -0.5566362E-02 | 0.1849405E-02 |
| 101 | 1.965537 | -1.992502 | 2.020313 | 0.1218368E-01 | 0.5696394E-01 | 0.1783005E-02 | 0.7803882E+00 | -0.1081679E+01 | 0.1134624E-01 | -0.8451495E-02 | 0.2894746E-02 |
| 103 | -0.216216 | 2.977913 | 0.192103 | 0.5547642E-02 | 0.2302908E-01 | 0.5551314E-03 | 0.5202163E+00 | -0.2081403E+01 | 0.4337352E-02 | -0.2917432E-02 | 0.1419919E-02 |
| 109 | 0.507066 | -0.733332 | -1.750985 | 0.6089374E-02 | 0.2354119E-01 | 0.5183820E-03 | 0.5943914E+00 | -0.1680899E+01 | 0.4506561E-02 | -0.3127823E-02 | 0.1378738E-02 |
| 111 | 1.663671 | 0.473445 | 0.556185 | 0.7443445E-02 | 0.2914935E-01 | 0.6551767E-03 | 0.6708225E+00 | -0.1408047E+01 | 0.5672976E-02 | -0.4058615E-02 | 0.1614361E-02 |
| 113 | 0.171776 | -0.177715 | 2.942135 | 0.5565256E-02 | 0.2317603E-01 | 0.5679129E-03 | 0.5196560E+00 | -0.2150319E+01 | 0.4364487E-02 | -0.2934966E-02 | 0.1429521E-02 |
| 115 | 1.321525 | -1.107757 | 2.153323 | 0.2520195E-01 | 0.9857742E-01 | 0.1270222E-01 | 0.1514348E+01 | -0.3249191E+01 | 0.2264959E-01 | -0.2065483E-01 | 0.1994762E-02 |
| 117 | 0.521868 | 0.452785 | 1.647266 | 0.8241306E-02 | 0.3259155E-01 | 0.8346523E-03 | 0.7109431E+00 | -0.1428864E+01 | 0.6397372E-02 | -0.4646857E-02 | 0.1750515E-02 |
| 127 | 1.745581 | 1.759925 | 1.732435 | 0.1229321E-01 | 0.6151006E-01 | 0.2532392E-02 | 0.7335718E+00 | -0.1261217E+01 | 0.1213176E-01 | -0.8886009E-02 | 0.3245753E-02 |
| 131 | 1.654762 | -0.531340 | -0.556758 | 0.8413321E-02 | 0.3292867E-01 | 0.8494722E-03 | 0.7283129E+00 | -0.1424611E+01 | 0.6487378E-02 | -0.4742588E-02 | 0.1744790E-02 |
| 134 | 0.323622 | -1.610689 | -1.647777 | 0.6273152E-02 | 0.2490548E-01 | 0.6321213E-03 | 0.5903749E+00 | -0.1915328E+01 | 0.4763563E-02 | -0.3300755E-02 | 0.1462808E-02 |
| 137 | 1.099289 | 1.322877 | -2.183148 | 0.2607643E-01 | 0.1044551E+00 | 0.1536094E-01 | 0.1512738E+01 | -0.5018212E+01 | 0.2399306E-01 | -0.2187236E-01 | 0.2120707E-02 |
| 138 | 2.010062 | 1.953702 | -2.011698 | 0.1188596E-01 | 0.5578807E-01 | 0.1688284E-02 | 0.7646492E+00 | -0.1077115E+01 | 0.1107544E-01 | -0.8203864E-02 | 0.2871576E-02 |
| 141 | 1.891692 | -1.788769 | -1.726351 | 0.1509536E-01 | 0.7042132E-01 | 0.4020072E-02 | 0.9022247E+00 | -0.1465903E+01 | 0.1438421E-01 | -0.1116310E-01 | 0.3221116E-02 |
| 144 | 1.278030 | 2.138913 | -1.165444 | 0.2839721E-01 | 0.1165435E+00 | 0.2004365E-01 | 0.1562853E+01 | -0.1034335E+02 | 0.2701309E-01 | -0.2489031E-01 | 0.2122777E-02 |
| 147 | 2.959942 | -0.181204 | 0.237794 | 0.5418399E-02 | 0.2241812E-01 | 0.5361920E-03 | 0.5138057E+00 | -0.2202168E+01 | 0.4216293E-02 | -0.2828056E-02 | 0.1388237E-02 |
| 153 | 2.129574 | -1.287726 | 1.184542 | 0.2644055E-01 | 0.1081723E+00 | 0.1749311E-01 | 0.1494909E+01 | -0.1600850E+02 | 0.2476653E-01 | -0.2249000E-01 | 0.2276534E-02 |
| 160 | 2.963585 | 0.166570 | -0.124707 | 0.5493759E-02 | 0.2256668E-01 | 0.5923811E-03 | 0.5223098E+00 | -0.3231383E+01 | 0.4252230E-02 | -0.2862790E-02 | 0.1389440E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 133 | 1 | 13 | 2.372508 | 2.374219 | 30 |
| 2 | 106 | 1 | 24 | 1.990068 | 1.990398 | 27 |
| 3 | 121 | 1 | 26 | 1.881749 | 1.882298 | 27 |
| 4 | 172 | 1 | 33 | 1.973954 | 1.974568 | 26 |
| 5 | 130 | 1 | 39 | 1.903977 | 1.904561 | 26 |
| 6 | 120 | 1 | 41 | 1.737835 | 1.737842 | 23 |
| 7 | 136 | 2 | 13 | 1.713332 | 1.713346 | 23 |
| 8 | 110 | 2 | 14 | 1.688115 | 1.688160 | 22 |
| 9 | 126 | 2 | 15 | 1.708202 | 1.708215 | 22 |
| 10 | 116 | 2 | 16 | 1.718484 | 1.718496 | 22 |
| 11 | 132 | 3 | 15 | 2.375236 | 2.376903 | 31 |
| 12 | 119 | 3 | 23 | 1.930862 | 1.931379 | 27 |
| 13 | 118 | 3 | 25 | 1.865813 | 1.866427 | 28 |
| 14 | 171 | 3 | 34 | 2.092833 | 2.093564 | 25 |
| 15 | 145 | 3 | 40 | 1.938641 | 1.939460 | 27 |
| 16 | 124 | 3 | 43 | 1.728702 | 1.728724 | 25 |
| 17 | 122 | 4 | 16 | 2.392217 | 2.394134 | 31 |
| 18 | 170 | 4 | 22 | 1.923221 | 1.923708 | 26 |
| 19 | 169 | 4 | 27 | 1.935653 | 1.936060 | 25 |
| 20 | 102 | 4 | 35 | 1.969632 | 1.970214 | 28 |
| 21 | 105 | 4 | 38 | 1.907965 | 1.908546 | 28 |
| 22 | 125 | 4 | 44 | 1.738243 | 1.738254 | 28 |
| 23 | 114 | 5 | 13 | 2.380484 | 2.382053 | 30 |
| 24 | 175 | 5 | 18 | 1.893158 | 1.893630 | 25 |
| 25 | 149 | 5 | 28 | 1.804032 | 1.804137 | 25 |
| 26 | 143 | 5 | 29 | 2.109550 | 2.110111 | 29 |
| 27 | 140 | 5 | 39 | 2.026822 | 2.027379 | 28 |
| 28 | 159 | 5 | 45 | 1.746980 | 1.746998 | 24 |
| 29 | 165 | 6 | 15 | 2.415112 | 2.417006 | 30 |
| 30 | 152 | 6 | 20 | 1.889454 | 1.889913 | 28 |
| 31 | 150 | 6 | 27 | 1.938392 | 1.938815 | 28 |
| 32 | 161 | 6 | 31 | 1.923982 | 1.924638 | 27 |
| 33 | 151 | 6 | 40 | 1.980880 | 1.981502 | 27 |
| 34 | 177 | 6 | 46 | 1.736751 | 1.736757 | 22 |
| 35 | 59 | 7 | 16 | 2.427800 | 2.429124 | 27 |
| 36 | 75 | 7 | 19 | 1.799763 | 1.800157 | 23 |
| 37 | 86 | 7 | 25 | 2.043669 | 2.044082 | 24 |
| 38 | 65 | 7 | 32 | 1.938142 | 1.938804 | 24 |
| 39 | 87 | 7 | 38 | 2.036684 | 2.037487 | 25 |
| 40 | 60 | 7 | 47 | 1.733281 | 1.733311 | 23 |
| 41 | 81 | 8 | 14 | 2.373585 | 2.375820 | 27 |
| 42 | 68 | 8 | 17 | 1.943326 | 1.944061 | 24 |
| 43 | 80 | 8 | 26 | 2.022799 | 2.023353 | 24 |
| 44 | 178 | 8 | 30 | 1.905846 | 1.906644 | 24 |
| 45 | 77 | 8 | 37 | 1.938823 | 1.940300 | 25 |
| 46 | 54 | 8 | 48 | 1.726065 | 1.726092 | 22 |
| 47 | 94 | 9 | 14 | 2.322525 | 2.324964 | 30 |
| 48 | 167 | 9 | 19 | 2.278955 | 2.279375 | 27 |
| 49 | 98 | 9 | 23 | 1.952372 | 1.952934 | 27 |
| 50 | 66 | 9 | 30 | 2.012682 | 2.013453 | 25 |
| 51 | 168 | 9 | 36 | 1.739136 | 1.739159 | 22 |
| 52 | 166 | 9 | 49 | 1.742346 | 1.742381 | 23 |
| 53 | 71 | 10 | 16 | 2.370394 | 2.371977 | 27 |
| 54 | 70 | 10 | 17 | 1.948573 | 1.949050 | 25 |
| 55 | 95 | 10 | 24 | 1.894996 | 1.895468 | 27 |
| 56 | 62 | 10 | 32 | 1.971211 | 1.971851 | 25 |
| 57 | 89 | 10 | 35 | 1.934416 | 1.935031 | 28 |
| 58 | 180 | 10 | 50 | 1.736780 | 1.736786 | 23 |
| 59 | 146 | 11 | 13 | 2.480386 | 2.481946 | 31 |
| 60 | 176 | 11 | 20 | 1.996170 | 1.996800 | 24 |
| 61 | 173 | 11 | 22 | 1.978864 | 1.979540 | 24 |
| 62 | 162 | 11 | 29 | 1.864533 | 1.865173 | 25 |
| 63 | 154 | 11 | 33 | 1.929399 | 1.930112 | 26 |
| 64 | 163 | 11 | 51 | 1.727618 | 1.727636 | 25 |
| 65 | 148 | 12 | 15 | 2.467017 | 2.468488 | 31 |
| 66 | 158 | 12 | 18 | 2.029320 | 2.029964 | 25 |
| 67 | 155 | 12 | 21 | 1.913204 | 1.914819 | 28 |
| 68 | 156 | 12 | 31 | 1.980398 | 1.981249 | 27 |
| 69 | 174 | 12 | 34 | 1.871830 | 1.872469 | 23 |
| 70 | 164 | 12 | 42 | 1.729585 | 1.729601 | 23 |
| 71 | 108 | 14 | 21 | 3.174187 | 3.208629 | 35 |
| 72 | 100 | 14 | 28 | 3.078087 | 3.082846 | 35 |
| 73 | 157 | 18 | 20 | 3.250661 | 3.256464 | 35 |
| 74 | 107 | 21 | 36 | 3.256045 | 3.261499 | 35 |
| 75 | 181 | 21 | 52 | 1.012000 | 1.012092 | 19 |
| 76 | 123 | 25 | 27 | 3.231247 | 3.238746 | 35 |
| 77 | 142 | 28 | 52 | 1.659735 | 1.662896 | 24 |
| 78 | 129 | 28 | 53 | 1.856092 | 1.856613 | 26 |
| 79 | 179 | 37 | 53 | 0.999514 | 0.999648 | 22 |
Timing
| Factor | |
|---|---|
| Cpu | 275544.65 |
| System | 867.67 |
| Elapsed | 278074.18 |
Report data
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