GENERAL INFO
| Title: | /SiW Si01W09O34-3H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115056 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H3O34SiW9 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
| Temperature | 298.150000 K |
| Pressure | 1.000000 atm |
MOLECULAR INFO
| Charge: | -7 |
| Multiplicity: | 1 |
Solvation input
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 1.93000 | Å |
| Dielectric Constant (EPSL) | 78.39000 | |
| COSMO equation is solved iteratively- | conjugate-gradient | |
| Maximun of Iterations for Charges (NCIX) | 1000 | |
| Criterion for Charge convergence (CCNV) | 1.0E-08 | |
| Geometry-dependent empirical factor | 0.00000 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.34 |
| System | 0.03 |
| Elapsed | 0.41 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.59 |
| System | 0.04 |
| Elapsed | 0.66 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.46 |
| System | 0.01 |
| Elapsed | 0.51 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.35 |
| System | 0.02 |
| Elapsed | 1.41 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -327.0049 | eV |
| Kinetic Energy | 357.5180 | eV |
| Coulomb (Steric+OrbInt) Energy | -12.5853 | eV |
| XC Energy | -365.8966 | eV |
| Solvation | -61.0075 | eV |
| Total Bonding Energy | -408.9762 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000062375 |
| Orthogonalized Fragments: | 0.00042716171394 |
| SCF: | 0.00030046765694 |
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 |
|---|---|---|---|
| -22.01655116 | -2.52082846 | -2.50597683 | 22.30163718 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 77.58269169 | 19.54500992 | -2.63210446 | -28.45284089 | -1.17163337 | -49.12985081 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 3.992825 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 48.973 | 40.922 | 194.529 | 284.424 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 123.454 | 125.231 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 186.375 | 192.336 | |
| G (kJ.mol-1 // kcal.mol-1) | -39288.6 // -9390.2 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| W | 0.608520 | -3.028370 | -1.857379 |
| W | -0.606710 | 3.053771 | 1.701272 |
| W | 2.969867 | -0.673821 | 1.904008 |
| W | -0.153389 | -0.115562 | -3.510997 |
| W | 2.438750 | 2.615479 | 0.101253 |
| W | -0.062467 | -0.093852 | 3.568316 |
| W | 0.424115 | -3.029671 | 1.878159 |
| W | 2.944205 | -0.509000 | -1.897319 |
| W | -0.421426 | 3.160347 | -1.697733 |
| O | -0.177375 | 0.104709 | -5.261358 |
| O | 3.895648 | 3.591497 | 0.043569 |
| O | -0.029771 | 0.162906 | 5.314144 |
| O | 0.505769 | -0.682814 | -1.337162 |
| O | -1.773560 | -0.020240 | 0.016198 |
| O | 0.267618 | 1.643185 | 0.027485 |
| O | 0.535534 | -0.699355 | 1.366456 |
| O | -1.292236 | -3.043689 | 1.362258 |
| O | 0.069456 | 1.721212 | -2.907745 |
| O | -1.785875 | -0.203150 | 3.206577 |
| O | 2.849017 | 1.307046 | -1.327288 |
| O | -2.166536 | 2.287153 | -1.586686 |
| O | 3.174097 | -0.938527 | -0.017289 |
| O | -2.169429 | 2.210542 | 1.529706 |
| O | 0.982906 | -3.286236 | 0.011498 |
| O | 0.114383 | 1.739987 | 2.923778 |
| O | -1.267031 | -3.052425 | -1.314716 |
| O | 2.914050 | 1.269908 | 1.312304 |
| O | -1.865209 | -0.211943 | -3.096379 |
| O | 1.984572 | -0.152512 | -3.457253 |
| O | -0.828792 | 4.445471 | -2.810719 |
| O | 1.428969 | 3.531369 | -1.371475 |
| O | 0.182084 | -2.063647 | 3.535340 |
| O | 2.422698 | -2.404939 | -2.096577 |
| O | -0.828756 | 4.027119 | -0.019813 |
| O | 2.442374 | -2.451342 | 2.101247 |
| O | 0.672408 | -4.649007 | 2.523940 |
| O | 2.075831 | -0.114018 | 3.439321 |
| O | 0.092816 | -2.100416 | -3.460299 |
| O | 1.411365 | 3.568690 | 1.346920 |
| O | 0.794715 | -4.649247 | -2.498082 |
| O | 4.592889 | -0.606528 | -2.488724 |
| O | -0.952924 | 4.388594 | 2.797296 |
| O | 4.640239 | -0.738186 | 2.443225 |
| Si | -0.102075 | 0.019802 | 0.021964 |
| H | -2.058713 | 0.656497 | 0.700819 |
| H | -2.141235 | 1.355860 | -1.242388 |
| H | -1.381655 | -2.988705 | -0.315314 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 47 |
| 3,-1 | 71 |
| 3,+1 | 35 |
| 3,+3 | 10 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 0.608520 | -3.028370 | -1.857379 | 0.4361415E+07 |
| 2 | -0.606710 | 3.053771 | 1.701272 | 0.4361415E+07 |
| 3 | 2.969867 | -0.673821 | 1.904008 | 0.4361415E+07 |
| 4 | -0.153389 | -0.115562 | -3.510997 | 0.4361415E+07 |
| 5 | 2.438750 | 2.615479 | 0.101253 | 0.4361415E+07 |
| 6 | -0.062467 | -0.093852 | 3.568316 | 0.4361415E+07 |
| 7 | 0.424115 | -3.029671 | 1.878159 | 0.4361415E+07 |
| 8 | 2.944205 | -0.509000 | -1.897319 | 0.4361415E+07 |
| 9 | -0.421426 | 3.160347 | -1.697733 | 0.4361415E+07 |
| 10 | -0.177375 | 0.104709 | -5.261358 | 0.3192080E+03 |
| 11 | 3.895648 | 3.591497 | 0.043569 | 0.3192421E+03 |
| 12 | -0.029771 | 0.162906 | 5.314144 | 0.3192036E+03 |
| 13 | 0.505769 | -0.682814 | -1.337162 | 0.3186779E+03 |
| 14 | -1.773560 | -0.020240 | 0.016198 | 0.3186217E+03 |
| 15 | 0.267618 | 1.643185 | 0.027485 | 0.3186772E+03 |
| 16 | 0.535534 | -0.699355 | 1.366456 | 0.3186913E+03 |
| 17 | -1.292236 | -3.043689 | 1.362258 | 0.3191703E+03 |
| 18 | 0.069456 | 1.721212 | -2.907745 | 0.3188334E+03 |
| 19 | -1.785875 | -0.203150 | 3.206577 | 0.3192539E+03 |
| 20 | 2.849017 | 1.307046 | -1.327288 | 0.3188666E+03 |
| 21 | -2.166536 | 2.287153 | -1.586686 | 0.3186995E+03 |
| 22 | 3.174097 | -0.938527 | -0.017289 | 0.3188613E+03 |
| 23 | -2.169429 | 2.210542 | 1.529706 | 0.3192000E+03 |
| 24 | 0.982906 | -3.286236 | 0.011498 | 0.3188533E+03 |
| 25 | 0.114383 | 1.739987 | 2.923778 | 0.3188263E+03 |
| 26 | -1.267031 | -3.052425 | -1.314716 | 0.3187126E+03 |
| 27 | 2.914050 | 1.269908 | 1.312304 | 0.3188879E+03 |
| 28 | -1.865209 | -0.211943 | -3.096379 | 0.3192607E+03 |
| 29 | 1.984572 | -0.152512 | -3.457253 | 0.3189953E+03 |
| 30 | -0.828792 | 4.445471 | -2.810719 | 0.3192656E+03 |
| 31 | 1.428969 | 3.531369 | -1.371475 | 0.3189429E+03 |
| 32 | 0.182084 | -2.063647 | 3.535340 | 0.3189027E+03 |
| 33 | 2.422698 | -2.404939 | -2.096577 | 0.3189313E+03 |
| 34 | -0.828756 | 4.027119 | -0.019813 | 0.3189296E+03 |
| 35 | 2.442374 | -2.451342 | 2.101247 | 0.3189755E+03 |
| 36 | 0.672408 | -4.649007 | 2.523940 | 0.3192162E+03 |
| 37 | 2.075831 | -0.114018 | 3.439321 | 0.3189910E+03 |
| 38 | 0.092816 | -2.100416 | -3.460299 | 0.3189241E+03 |
| 39 | 1.411365 | 3.568690 | 1.346920 | 0.3189848E+03 |
| 40 | 0.794715 | -4.649247 | -2.498082 | 0.3192451E+03 |
| 41 | 4.592889 | -0.606528 | -2.488724 | 0.3192352E+03 |
| 42 | -0.952924 | 4.388594 | 2.797296 | 0.3192171E+03 |
| 43 | 4.640239 | -0.738186 | 2.443225 | 0.3192265E+03 |
| 44 | -0.102075 | 0.019802 | 0.021964 | 0.1943361E+04 |
| 45 | -2.058713 | 0.656497 | 0.700819 | 0.4334782E+00 |
| 46 | -2.141235 | 1.355860 | -1.242388 | 0.4446200E+00 |
| 47 | -1.381655 | -2.988705 | -0.315314 | 0.4326588E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 48 | -1.977383 | 0.909595 | -2.214793 | 0.1124262E-01 | 0.4464117E-01 | 0.3645949E-02 | 0.8709437E+00 | 0.4891116E+00 | 0.9060193E-02 | -0.6960093E-02 | 0.2100100E-02 |
| 50 | -2.145243 | 1.564244 | -1.319372 | 0.3212245E+00 | -0.1647749E+01 | 0.5779752E+01 | -0.6300907E+01 | 0.1984628E-02 | 0.1579716E+00 | -0.7278805E+00 | -0.5699089E+00 |
| 52 | -2.068331 | 2.201978 | -0.023776 | 0.7564738E-02 | 0.2955585E-01 | 0.1307535E-02 | 0.6796619E+00 | 0.7062414E+00 | 0.5762973E-02 | -0.4136986E-02 | 0.1625988E-02 |
| 56 | -1.332284 | 2.672876 | -1.624427 | 0.1410801E+00 | 0.5389071E+00 | 0.1030477E+01 | 0.4888876E+01 | 0.9963710E-01 | 0.1995949E+00 | -0.2644631E+00 | -0.6486816E-01 |
| 58 | -1.445283 | 2.595372 | 1.603239 | 0.2156982E+00 | 0.8348941E+00 | 0.2576165E+01 | 0.6403137E+01 | 0.3123626E-01 | 0.3618966E+00 | -0.5150696E+00 | -0.1531730E+00 |
| 63 | -1.075792 | -0.169348 | -3.284522 | 0.2268997E+00 | 0.8851378E+00 | 0.2889459E+01 | 0.6571413E+01 | 0.1682109E-01 | 0.3898816E+00 | -0.5584787E+00 | -0.1685971E+00 |
| 65 | -0.789761 | 0.010403 | 0.028554 | 0.1354284E+00 | 0.6678652E+00 | 0.1443935E+01 | 0.3685025E+01 | 0.7323362E-01 | 0.2138567E+00 | -0.2607471E+00 | -0.4689040E-01 |
| 67 | -1.781551 | 0.104636 | 1.682680 | 0.7149275E-02 | 0.2780443E-01 | 0.1235724E-02 | 0.6575608E+00 | 0.8693599E+00 | 0.5395867E-02 | -0.3840627E-02 | 0.1555240E-02 |
| 68 | -0.991406 | -0.154687 | 3.370471 | 0.2268171E+00 | 0.8810664E+00 | 0.2878043E+01 | 0.6597776E+01 | 0.1437388E-01 | 0.3890560E+00 | -0.5578455E+00 | -0.1687894E+00 |
| 72 | -1.792425 | 0.119508 | -1.566864 | 0.7122654E-02 | 0.2675237E-01 | 0.1027554E-02 | 0.6791838E+00 | 0.3062479E+01 | 0.5215802E-02 | -0.3743512E-02 | 0.1472290E-02 |
| 73 | -0.168961 | 2.383281 | -2.329895 | 0.1390821E+00 | 0.5790171E+00 | 0.1070780E+01 | 0.4443315E+01 | 0.1082960E-01 | 0.2037010E+00 | -0.2626477E+00 | -0.5894673E-01 |
| 75 | -0.078684 | 2.359973 | -0.817197 | 0.4846993E-01 | 0.1835874E+00 | 0.8634749E-01 | 0.2418563E+01 | 0.8109634E-02 | 0.4909865E-01 | -0.5230044E-01 | -0.3201790E-02 |
| 76 | -0.162481 | 2.308407 | 0.845590 | 0.5343771E-01 | 0.2027601E+00 | 0.1099752E+00 | 0.2576581E+01 | 0.1066525E-01 | 0.5556116E-01 | -0.6043231E-01 | -0.4871148E-02 |
| 77 | -0.228719 | 2.344076 | 2.341805 | 0.1426672E+00 | 0.5867556E+00 | 0.1124578E+01 | 0.4574703E+01 | 0.1041394E-01 | 0.2096356E+00 | -0.2725823E+00 | -0.6294672E-01 |
| 81 | 0.969154 | -0.137453 | -3.465595 | 0.8830249E-01 | 0.3550180E+00 | 0.3767417E+00 | 0.3398738E+01 | 0.1093391E-01 | 0.1094452E+00 | -0.1301359E+00 | -0.2069071E-01 |
| 85 | 0.235114 | -0.389487 | 2.422097 | 0.5259872E-01 | 0.1989650E+00 | 0.1063919E+00 | 0.2557379E+01 | 0.8058134E-02 | 0.5436204E-01 | -0.5898283E-01 | -0.4620789E-02 |
| 86 | 1.059849 | -0.107844 | 3.482746 | 0.8746742E-01 | 0.3509770E+00 | 0.3679069E+00 | 0.3383855E+01 | 0.1052411E-01 | 0.1079818E+00 | -0.1282193E+00 | -0.2023755E-01 |
| 91 | 1.430489 | 1.490714 | -2.072988 | 0.5879293E-02 | 0.2375245E-01 | 0.7956825E-03 | 0.5556227E+00 | 0.2540638E+01 | 0.4508633E-02 | -0.3079154E-02 | 0.1429479E-02 |
| 92 | 1.325386 | 2.093766 | 0.061331 | 0.5010802E-01 | 0.1924968E+00 | 0.9592672E-01 | 0.2438008E+01 | 0.1594751E-01 | 0.5163733E-01 | -0.5515046E-01 | -0.3513128E-02 |
| 93 | 1.892378 | 3.086053 | -0.675478 | 0.1221101E+00 | 0.4794433E+00 | 0.7635509E+00 | 0.4319785E+01 | 0.2536208E-01 | 0.1662027E+00 | -0.2125446E+00 | -0.4634189E-01 |
| 94 | 1.876202 | 3.114862 | 0.761820 | 0.1708386E+00 | 0.6651032E+00 | 0.1572674E+01 | 0.5449637E+01 | 0.6149910E-01 | 0.2618743E+00 | -0.3574729E+00 | -0.9559853E-01 |
| 95 | 2.647072 | 1.912013 | -0.649489 | 0.1269047E+00 | 0.5314622E+00 | 0.8858481E+00 | 0.4155310E+01 | 0.5925938E-02 | 0.1805933E+00 | -0.2283210E+00 | -0.4772774E-01 |
| 100 | 2.038785 | -2.076423 | -0.022734 | 0.5988204E-02 | 0.2433765E-01 | 0.8359608E-03 | 0.5591078E+00 | 0.2804654E+01 | 0.4623248E-02 | -0.3162085E-02 | 0.1461164E-02 |
| 105 | 2.931110 | 0.348765 | 1.580750 | 0.1107472E+00 | 0.4655647E+00 | 0.6611219E+00 | 0.3780256E+01 | 0.1134061E-01 | 0.1509255E+00 | -0.1854599E+00 | -0.3453435E-01 |
| 107 | 2.883997 | 0.453879 | -1.579252 | 0.1530196E+00 | 0.6364998E+00 | 0.1322704E+01 | 0.4739434E+01 | 0.1977258E-01 | 0.2317770E+00 | -0.3044290E+00 | -0.7265205E-01 |
| 109 | 1.720736 | -0.675152 | 1.611900 | 0.3879835E-01 | 0.1443431E+00 | 0.4956536E-01 | 0.2122784E+01 | 0.3084650E-01 | 0.3682425E-01 | -0.3756271E-01 | -0.7384608E-03 |
| 110 | 1.693342 | -0.588935 | -1.595187 | 0.3764644E-01 | 0.1387524E+00 | 0.4540864E-01 | 0.2100128E+01 | 0.4717848E-01 | 0.3526698E-01 | -0.3584586E-01 | -0.5788748E-03 |
| 111 | -1.912893 | 0.995549 | 2.345068 | 0.9062544E-02 | 0.3578254E-01 | 0.2253881E-02 | 0.7586222E+00 | 0.1460452E+00 | 0.7094816E-02 | -0.5243998E-02 | 0.1850819E-02 |
| 112 | -1.980433 | 0.906755 | -0.791375 | 0.3016268E-01 | 0.9341665E-01 | 0.3415444E-01 | 0.2155950E+01 | 0.1629187E-01 | 0.2396118E-01 | -0.2456819E-01 | -0.6070149E-03 |
| 113 | -1.992076 | 0.505604 | 0.549199 | 0.3124072E+00 | -0.1574185E+01 | 0.5338510E+01 | -0.6296400E+01 | 0.4433168E-02 | 0.1506233E+00 | -0.6947930E+00 | -0.5441697E+00 |
| 116 | -0.792941 | 3.774690 | 2.291617 | 0.2285931E+00 | 0.8583995E+00 | 0.2851323E+01 | 0.6860600E+01 | 0.1197403E-01 | 0.3884472E+00 | -0.5622946E+00 | -0.1738474E+00 |
| 117 | -0.641381 | 3.854515 | -2.297992 | 0.2364479E+00 | 0.8832212E+00 | 0.3053363E+01 | 0.7054010E+01 | 0.4583972E-02 | 0.4067973E+00 | -0.5927894E+00 | -0.1859920E+00 |
| 119 | 0.475033 | -1.829601 | 1.594647 | 0.4912611E-01 | 0.1863732E+00 | 0.9051231E-01 | 0.2436410E+01 | 0.5025315E-02 | 0.4998226E-01 | -0.5337122E-01 | -0.3388961E-02 |
| 120 | 0.297554 | -2.499519 | 2.748735 | 0.1465774E+00 | 0.5717759E+00 | 0.1135960E+01 | 0.4910951E+01 | 0.5314052E-01 | 0.2122945E+00 | -0.2816449E+00 | -0.6935048E-01 |
| 121 | 0.331555 | -2.517863 | -2.698998 | 0.1504376E+00 | 0.5972729E+00 | 0.1218557E+01 | 0.4909465E+01 | 0.5978148E-01 | 0.2217243E+00 | -0.2941303E+00 | -0.7240604E-01 |
| 123 | 0.547692 | -1.821142 | -1.570190 | 0.4711259E-01 | 0.1802654E+00 | 0.8231397E-01 | 0.2349250E+01 | 0.8786375E-02 | 0.4768957E-01 | -0.5031281E-01 | -0.2623233E-02 |
| 126 | 0.709040 | -3.903087 | -2.203873 | 0.2339763E+00 | 0.8670410E+00 | 0.2967018E+01 | 0.7060898E+01 | 0.2987840E-02 | 0.3995938E+00 | -0.5824274E+00 | -0.1828336E+00 |
| 127 | 1.567755 | -2.679782 | -1.977637 | 0.1460870E+00 | 0.5869902E+00 | 0.1151209E+01 | 0.4757019E+01 | 0.4904851E-01 | 0.2141785E+00 | -0.2816095E+00 | -0.6743097E-01 |
| 128 | 1.481540 | -2.708770 | 1.988693 | 0.9414014E-01 | 0.3764458E+00 | 0.4321510E+00 | 0.3566170E+01 | 0.6542810E-02 | 0.1186772E+00 | -0.1432430E+00 | -0.2456576E-01 |
| 129 | 2.651918 | -1.509098 | -1.993673 | 0.1313854E+00 | 0.5173233E+00 | 0.9008643E+00 | 0.4523034E+01 | 0.2058513E-01 | 0.1837152E+00 | -0.2380995E+00 | -0.5438434E-01 |
| 130 | 3.871292 | -0.708860 | 2.195658 | 0.2318912E+00 | 0.8500336E+00 | 0.2886607E+01 | 0.7095520E+01 | 0.4297193E-02 | 0.3929818E+00 | -0.5734553E+00 | -0.1804735E+00 |
| 132 | -0.497497 | -3.033831 | 1.595009 | 0.2115277E+00 | 0.8163789E+00 | 0.2466517E+01 | 0.6338697E+01 | 0.1906766E-01 | 0.3516789E+00 | -0.4992631E+00 | -0.1475842E+00 |
| 133 | -0.378283 | -3.033476 | -1.547454 | 0.1425219E+00 | 0.5372425E+00 | 0.1041080E+01 | 0.4987838E+01 | 0.1080273E+00 | 0.2011937E+00 | -0.2680767E+00 | -0.6688305E-01 |
| 135 | 0.793322 | -3.153116 | -0.857756 | 0.1463543E+00 | 0.6109211E+00 | 0.1201981E+01 | 0.4584626E+01 | 0.1605601E-01 | 0.2185220E+00 | -0.2843138E+00 | -0.6579176E-01 |
| 136 | 2.673682 | -1.619914 | 2.002818 | 0.1749344E+00 | 0.6786405E+00 | 0.1657223E+01 | 0.5556041E+01 | 0.4949699E-01 | 0.2702132E+00 | -0.3707662E+00 | -0.1005530E+00 |
| 137 | 2.415996 | -0.319984 | -2.721968 | 0.1749694E+00 | 0.6819801E+00 | 0.1658975E+01 | 0.5530678E+01 | 0.4902685E-01 | 0.2708222E+00 | -0.3711494E+00 | -0.1003272E+00 |
| 138 | 3.053389 | -0.729563 | -0.894223 | 0.1395409E+00 | 0.5895624E+00 | 0.1096044E+01 | 0.4387856E+01 | 0.9027702E-02 | 0.2060485E+00 | -0.2647064E+00 | -0.5865792E-01 |
| 139 | 2.477529 | -0.371904 | 2.715688 | 0.1764265E+00 | 0.6807376E+00 | 0.1676824E+01 | 0.5617886E+01 | 0.4440793E-01 | 0.2728024E+00 | -0.3754203E+00 | -0.1026180E+00 |
| 140 | -1.334105 | -3.011769 | 0.238286 | 0.4760652E-01 | 0.1275536E+00 | 0.9386198E-01 | 0.3378297E+01 | 0.9612591E-02 | 0.3921368E-01 | -0.4653896E-01 | -0.7325279E-02 |
| 142 | 0.025239 | 0.874954 | 3.212146 | 0.1360694E+00 | 0.5600964E+00 | 0.1016950E+01 | 0.4428786E+01 | 0.4268820E-02 | 0.1967055E+00 | -0.2533870E+00 | -0.5668143E-01 |
| 143 | 2.684437 | 1.884125 | 0.738151 | 0.1669103E+00 | 0.6971195E+00 | 0.1597411E+01 | 0.5001624E+01 | 0.2823852E-01 | 0.2614670E+00 | -0.3486541E+00 | -0.8718711E-01 |
| 144 | -0.713847 | 3.554888 | 0.782148 | 0.1275027E+00 | 0.4952559E+00 | 0.8331845E+00 | 0.4494166E+01 | 0.3383454E-01 | 0.1752828E+00 | -0.2267515E+00 | -0.5146878E-01 |
| 145 | -0.634850 | 3.603971 | -0.796627 | 0.1477429E+00 | 0.5741057E+00 | 0.1146955E+01 | 0.4956011E+01 | 0.4811208E-01 | 0.2142374E+00 | -0.2849483E+00 | -0.7071094E-01 |
| 146 | -0.043632 | 0.043682 | 4.510205 | 0.2267065E+00 | 0.8478975E+00 | 0.2794491E+01 | 0.6850304E+01 | 0.1885967E-01 | 0.3833311E+00 | -0.5546878E+00 | -0.1713567E+00 |
| 147 | -0.164969 | 0.002100 | -4.455374 | 0.2270312E+00 | 0.8517034E+00 | 0.2810516E+01 | 0.6835977E+01 | 0.1944247E-01 | 0.3845433E+00 | -0.5561607E+00 | -0.1716174E+00 |
| 148 | -0.015486 | -1.162212 | -3.466404 | 0.1240924E+00 | 0.4774033E+00 | 0.7816776E+00 | 0.4456254E+01 | 0.2849347E-01 | 0.1682102E+00 | -0.2170695E+00 | -0.4885932E-01 |
| 149 | -0.038726 | 0.855410 | -3.177663 | 0.1379553E+00 | 0.5695776E+00 | 0.1051723E+01 | 0.4456125E+01 | 0.6664628E-02 | 0.2006841E+00 | -0.2589739E+00 | -0.5828973E-01 |
| 150 | 0.051441 | 0.688927 | 0.024776 | 0.1350605E+00 | 0.6998989E+00 | 0.1501953E+01 | 0.3500460E+01 | 0.1718964E-02 | 0.2187318E+00 | -0.2624889E+00 | -0.4375710E-01 |
| 151 | 0.563780 | 3.342966 | -1.511503 | 0.1535012E+00 | 0.6063512E+00 | 0.1263444E+01 | 0.5001213E+01 | 0.5056723E-01 | 0.2274123E+00 | -0.3032369E+00 | -0.7582455E-01 |
| 152 | 0.558626 | -3.903070 | 2.227341 | 0.2290705E+00 | 0.8535418E+00 | 0.2848856E+01 | 0.6923680E+01 | 0.1309775E-01 | 0.3884924E+00 | -0.5635994E+00 | -0.1751069E+00 |
| 153 | 0.455656 | 3.310459 | 1.505583 | 0.9437310E-01 | 0.3734767E+00 | 0.4301930E+00 | 0.3609358E+01 | 0.8072168E-02 | 0.1184133E+00 | -0.1434573E+00 | -0.2504407E-01 |
| 154 | 0.715242 | -3.153312 | 0.885261 | 0.1318564E+00 | 0.5441542E+00 | 0.9543922E+00 | 0.4325733E+01 | 0.1203430E-01 | 0.1887701E+00 | -0.2415017E+00 | -0.5273156E-01 |
| 155 | 3.224259 | 3.143065 | 0.069700 | 0.2328265E+00 | 0.8677722E+00 | 0.2949471E+01 | 0.6997260E+01 | 0.2091017E-02 | 0.3976298E+00 | -0.5783166E+00 | -0.1806868E+00 |
| 156 | 0.073246 | -1.134473 | 3.532422 | 0.1289773E+00 | 0.4971376E+00 | 0.8515921E+00 | 0.4563789E+01 | 0.3281733E-01 | 0.1773909E+00 | -0.2304974E+00 | -0.5310650E-01 |
| 157 | 0.176628 | -0.391727 | -2.377982 | 0.5493670E-01 | 0.2090115E+00 | 0.1190089E+00 | 0.2617463E+01 | 0.8741790E-02 | 0.5763025E-01 | -0.6300762E-01 | -0.5377367E-02 |
| 158 | 3.834202 | -0.562155 | -2.217254 | 0.2332964E+00 | 0.8511807E+00 | 0.2913229E+01 | 0.7157669E+01 | 0.5551925E-02 | 0.3957163E+00 | -0.5786375E+00 | -0.1829212E+00 |
| 159 | 0.146669 | -0.272247 | -0.540559 | 0.1412616E+00 | 0.7520082E+00 | 0.1714345E+01 | 0.3511000E+01 | 0.1294652E-01 | 0.2353472E+00 | -0.2826924E+00 | -0.4734519E-01 |
| 160 | 0.159498 | -0.278153 | 0.577850 | 0.1393024E+00 | 0.7333630E+00 | 0.1634409E+01 | 0.3517430E+01 | 0.9577582E-02 | 0.2297085E+00 | -0.2760763E+00 | -0.4636778E-01 |
| 161 | -2.065690 | 1.193957 | 0.962165 | 0.3937040E-01 | 0.1153758E+00 | 0.6256403E-01 | 0.2721333E+01 | 0.3280327E-01 | 0.3231162E-01 | -0.3577930E-01 | -0.3467681E-02 |
| 162 | 3.065925 | -0.803356 | 0.879875 | 0.1365186E+00 | 0.5744250E+00 | 0.1041173E+01 | 0.4342096E+01 | 0.1093598E-01 | 0.1996629E+00 | -0.2557195E+00 | -0.5605660E-01 |
| 163 | -1.354194 | -3.002940 | -0.540075 | 0.3077255E+00 | -0.1511286E+01 | 0.5161422E+01 | -0.6395468E+01 | 0.5560613E-02 | 0.1508432E+00 | -0.6795080E+00 | -0.5286648E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 49 | -1.441830 | 1.171267 | -2.425359 | 0.8818026E-02 | 0.3991009E-01 | 0.1218914E-02 | 0.6498544E+00 | -0.1390808E+01 | 0.7732338E-02 | -0.5487153E-02 | 0.2245185E-02 |
| 51 | -2.061540 | 1.838775 | -0.024751 | 0.7294696E-02 | 0.2907524E-01 | 0.8692366E-03 | 0.6502822E+00 | -0.1951753E+01 | 0.5633669E-02 | -0.3998529E-02 | 0.1635140E-02 |
| 53 | -1.471073 | 1.148100 | 2.454034 | 0.8133042E-02 | 0.3650823E-01 | 0.1179151E-02 | 0.6208368E+00 | -0.1576246E+01 | 0.7029106E-02 | -0.4931156E-02 | 0.2097950E-02 |
| 54 | -1.828784 | 2.436184 | -0.027433 | 0.7354233E-02 | 0.3061422E-01 | 0.9440717E-03 | 0.6260162E+00 | -0.1914259E+01 | 0.5900912E-02 | -0.4148269E-02 | 0.1752644E-02 |
| 55 | -1.142629 | 1.371203 | 0.680540 | 0.1223024E-01 | 0.4973292E-01 | 0.1796686E-02 | 0.8995541E+00 | -0.1341374E+01 | 0.1015288E-01 | -0.7872532E-02 | 0.2280350E-02 |
| 60 | -1.242116 | -0.095447 | 1.638253 | 0.6293684E-02 | 0.2475058E-01 | 0.5535531E-03 | 0.5973139E+00 | -0.1612609E+01 | 0.4741091E-02 | -0.3294537E-02 | 0.1446554E-02 |
| 61 | -1.264566 | -0.059936 | -1.554455 | 0.6342299E-02 | 0.2531177E-01 | 0.5746611E-03 | 0.5916095E+00 | -0.1598083E+01 | 0.4842574E-02 | -0.3357205E-02 | 0.1485369E-02 |
| 64 | 1.446136 | 0.677901 | 0.876129 | 0.7634189E-02 | 0.2983778E-01 | 0.6842735E-03 | 0.6835730E+00 | -0.1405983E+01 | 0.5822809E-02 | -0.4186173E-02 | 0.1636636E-02 |
| 66 | 1.408786 | 0.706517 | -0.842664 | 0.7986864E-02 | 0.3121117E-01 | 0.7443790E-03 | 0.7045800E+00 | -0.1400230E+01 | 0.6118144E-02 | -0.4433495E-02 | 0.1684649E-02 |
| 69 | -1.140709 | 1.397441 | -0.688232 | 0.1069490E-01 | 0.4305931E-01 | 0.1507711E-02 | 0.8308211E+00 | -0.1470297E+01 | 0.8667160E-02 | -0.6569492E-02 | 0.2097668E-02 |
| 71 | -1.874027 | 0.494108 | 1.787093 | 0.6820188E-02 | 0.2599049E-01 | 0.7467361E-03 | 0.6503182E+00 | -0.2183481E+01 | 0.5036002E-02 | -0.3574382E-02 | 0.1461621E-02 |
| 74 | 0.126676 | 0.958677 | -1.509628 | 0.9093662E-02 | 0.3622419E-01 | 0.1008065E-02 | 0.7536663E+00 | -0.1405887E+01 | 0.7174905E-02 | -0.5293762E-02 | 0.1881143E-02 |
| 78 | -0.306434 | 2.797963 | 0.009623 | 0.2808928E-01 | 0.1067359E+00 | 0.1577712E-01 | 0.1675729E+01 | -0.4182594E+01 | 0.2524183E-01 | -0.2379969E-01 | 0.1442139E-02 |
| 79 | 0.677323 | 2.609242 | 0.780092 | 0.2791327E-01 | 0.1064817E+00 | 0.1499007E-01 | 0.1662224E+01 | -0.3232372E+01 | 0.2512180E-01 | -0.2362318E-01 | 0.1498624E-02 |
| 80 | 1.402030 | 1.685959 | -1.962425 | 0.5839298E-02 | 0.2434203E-01 | 0.6657560E-03 | 0.5360321E+00 | -0.2727978E+01 | 0.4600676E-02 | -0.3115845E-02 | 0.1484831E-02 |
| 82 | 1.588046 | -0.652350 | 0.006137 | 0.8238660E-02 | 0.3202138E-01 | 0.8199619E-03 | 0.7232150E+00 | -0.1449091E+01 | 0.6301827E-02 | -0.4598310E-02 | 0.1703517E-02 |
| 83 | 1.180843 | -0.394269 | -2.408346 | 0.2582738E-01 | 0.1003391E+00 | 0.1410380E-01 | 0.1549805E+01 | -0.4879575E+01 | 0.2320260E-01 | -0.2132042E-01 | 0.1882174E-02 |
| 84 | 0.141776 | 0.925879 | 1.556847 | 0.9337034E-02 | 0.3701957E-01 | 0.1050406E-02 | 0.7706610E+00 | -0.1403458E+01 | 0.7358659E-02 | -0.5462425E-02 | 0.1896233E-02 |
| 88 | 1.464980 | 1.244026 | -2.212699 | 0.5805966E-02 | 0.2407205E-01 | 0.6346853E-03 | 0.5368970E+00 | -0.2414239E+01 | 0.4550517E-02 | -0.3083022E-02 | 0.1467495E-02 |
| 90 | 1.525687 | 1.270889 | 2.208628 | 0.5395977E-02 | 0.2217564E-01 | 0.5298597E-03 | 0.5158465E+00 | -0.2284009E+01 | 0.4172574E-02 | -0.2801239E-02 | 0.1371336E-02 |
| 97 | 1.549455 | -1.406868 | -1.706410 | 0.2453668E-01 | 0.9066075E-01 | 0.1084848E-01 | 0.1574781E+01 | -0.3266446E+01 | 0.2105891E-01 | -0.1945263E-01 | 0.1606277E-02 |
| 98 | 2.040445 | -2.076509 | -0.228967 | 0.5956804E-02 | 0.2494592E-01 | 0.7166537E-03 | 0.5407159E+00 | -0.3005983E+01 | 0.4719680E-02 | -0.3202881E-02 | 0.1516799E-02 |
| 101 | 2.045954 | -2.086325 | 0.261401 | 0.5914571E-02 | 0.2467876E-01 | 0.6677318E-03 | 0.5401263E+00 | -0.2412288E+01 | 0.4668528E-02 | -0.3167367E-02 | 0.1501161E-02 |
| 103 | 1.415068 | -1.444015 | 2.835811 | 0.1208946E-01 | 0.5476818E-01 | 0.1719573E-02 | 0.8012404E+00 | -0.1114410E+01 | 0.1095647E-01 | -0.8220888E-02 | 0.2735578E-02 |
| 104 | 1.419608 | -1.614622 | 1.726429 | 0.2439623E-01 | 0.9088689E-01 | 0.1116406E-01 | 0.1555905E+01 | -0.3647268E+01 | 0.2103996E-01 | -0.1935819E-01 | 0.1681765E-02 |
| 106 | -1.373878 | -1.707418 | 0.025626 | 0.4025695E-02 | 0.1555370E-01 | 0.2200952E-03 | 0.4513509E+00 | -0.1581379E+01 | 0.2884790E-02 | -0.1881156E-02 | 0.1003634E-02 |
| 108 | 2.947071 | 0.548800 | -0.010423 | 0.1248216E-01 | 0.6206058E-01 | 0.2573278E-02 | 0.7457845E+00 | -0.1256611E+01 | 0.1227192E-01 | -0.9028699E-02 | 0.3243222E-02 |
| 114 | -1.815637 | 0.207135 | -1.580065 | 0.7117386E-02 | 0.2638547E-01 | 0.8893723E-03 | 0.6877795E+00 | -0.4795749E+01 | 0.5153719E-02 | -0.3711071E-02 | 0.1442648E-02 |
| 115 | 1.207673 | -0.392446 | 2.443196 | 0.2549175E-01 | 0.9779968E-01 | 0.1311685E-01 | 0.1555757E+01 | -0.4078818E+01 | 0.2263964E-01 | -0.2082935E-01 | 0.1810284E-02 |
| 118 | 0.580621 | -1.719077 | 0.006491 | 0.8365060E-02 | 0.3351530E-01 | 0.8501760E-03 | 0.7087371E+00 | -0.1390625E+01 | 0.6575614E-02 | -0.4772403E-02 | 0.1803211E-02 |
| 122 | 0.291365 | -1.387152 | -2.371411 | 0.2864428E-01 | 0.1144097E+00 | 0.1855727E-01 | 0.1615152E+01 | -0.5382519E+01 | 0.2676783E-01 | -0.2493324E-01 | 0.1834596E-02 |
| 125 | 1.359113 | -1.431294 | -2.812505 | 0.1220849E-01 | 0.5611497E-01 | 0.1767733E-02 | 0.7948851E+00 | -0.1104501E+01 | 0.1121103E-01 | -0.8393327E-02 | 0.2817708E-02 |
| 131 | -0.463312 | -3.097120 | 0.051692 | 0.1502676E-01 | 0.7022837E-01 | 0.3876029E-02 | 0.8978616E+00 | -0.1429972E+01 | 0.1433203E-01 | -0.1110698E-01 | 0.3225058E-02 |
| 134 | 0.897221 | 2.562004 | -0.621074 | 0.2761996E-01 | 0.1064171E+00 | 0.1562382E-01 | 0.1634207E+01 | -0.4104063E+01 | 0.2498232E-01 | -0.2336038E-01 | 0.1621942E-02 |
| 141 | 0.321387 | -1.357337 | 2.431677 | 0.2880133E-01 | 0.1139474E+00 | 0.1839545E-01 | 0.1636552E+01 | -0.5375379E+01 | 0.2676126E-01 | -0.2503568E-01 | 0.1725580E-02 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 57 | -1.539082 | 1.885262 | -0.040373 | 0.6431073E-02 | 0.2700801E-01 | 0.3336686E-03 | 0.5674483E+00 | -0.3860123E+00 | 0.5139904E-02 | -0.3527805E-02 | 0.1612099E-02 |
| 59 | -0.978899 | 0.720576 | -1.620288 | 0.4784499E-02 | 0.1844713E-01 | 0.1317059E-03 | 0.5074717E+00 | -0.5408817E+00 | 0.3464580E-02 | -0.2317377E-02 | 0.1147203E-02 |
| 62 | 1.785830 | 0.341876 | 0.027408 | 0.4681585E-02 | 0.1822003E-01 | 0.1230713E-03 | 0.4955097E+00 | -0.2834167E+00 | 0.3412847E-02 | -0.2270686E-02 | 0.1142161E-02 |
| 70 | -1.015595 | 0.674943 | 1.695650 | 0.4676817E-02 | 0.1828595E-01 | 0.1302577E-03 | 0.4928858E+00 | -0.3905753E+00 | 0.3423195E-02 | -0.2274903E-02 | 0.1148292E-02 |
| 87 | 1.108922 | 1.119878 | -1.607088 | 0.4736930E-02 | 0.1966070E-01 | 0.1687802E-03 | 0.4682838E+00 | -0.2956897E+00 | 0.3660400E-02 | -0.2405624E-02 | 0.1254776E-02 |
| 89 | 1.178835 | 1.081318 | 1.663613 | 0.4538423E-02 | 0.1881883E-01 | 0.1603986E-03 | 0.4555424E+00 | -0.3441782E+00 | 0.3493670E-02 | -0.2282634E-02 | 0.1211037E-02 |
| 96 | 1.297708 | -1.369926 | -2.697623 | 0.1217241E-01 | 0.5520138E-01 | 0.1389047E-02 | 0.8040641E+00 | -0.8541953E+00 | 0.1104962E-01 | -0.8298902E-02 | 0.2750721E-02 |
| 99 | 1.524041 | -1.594767 | 0.003326 | 0.4679830E-02 | 0.1946077E-01 | 0.1606635E-03 | 0.4636281E+00 | -0.3271933E+00 | 0.3619402E-02 | -0.2373611E-02 | 0.1245791E-02 |
| 102 | 1.347004 | -1.386249 | 2.719237 | 0.1205188E-01 | 0.5400299E-01 | 0.1350679E-02 | 0.8083887E+00 | -0.8396772E+00 | 0.1081947E-01 | -0.8138200E-02 | 0.2681274E-02 |
| 124 | -0.882167 | -1.713522 | 0.014512 | 0.3843905E-02 | 0.1482361E-01 | 0.1251558E-03 | 0.4384770E+00 | -0.6963842E+00 | 0.2741428E-02 | -0.1776952E-02 | 0.9644756E-03 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 123 | 1 | 13 | 2.404749 | 2.405453 | 27 |
| 2 | 135 | 1 | 24 | 1.923373 | 1.923891 | 23 |
| 3 | 133 | 1 | 26 | 1.952627 | 1.953507 | 23 |
| 4 | 127 | 1 | 33 | 1.933164 | 1.933699 | 25 |
| 5 | 121 | 1 | 39 | 1.922603 | 1.923195 | 24 |
| 6 | 126 | 1 | 41 | 1.752829 | 1.752837 | 21 |
| 7 | 147 | 2 | 5 | 1.764330 | 1.764349 | 22 |
| 8 | 76 | 3 | 15 | 2.357067 | 2.357670 | 27 |
| 9 | 58 | 3 | 23 | 1.783973 | 1.784077 | 25 |
| 10 | 77 | 3 | 25 | 1.934043 | 1.934459 | 26 |
| 11 | 144 | 3 | 34 | 1.989685 | 1.990198 | 23 |
| 12 | 153 | 3 | 40 | 2.112661 | 2.113097 | 25 |
| 13 | 116 | 3 | 43 | 1.761501 | 1.761512 | 21 |
| 14 | 109 | 4 | 16 | 2.493109 | 2.493692 | 29 |
| 15 | 162 | 4 | 22 | 1.950169 | 1.950631 | 25 |
| 16 | 105 | 4 | 27 | 2.032563 | 2.032875 | 26 |
| 17 | 136 | 4 | 35 | 1.864600 | 1.864937 | 22 |
| 18 | 139 | 4 | 38 | 1.862758 | 1.863157 | 22 |
| 19 | 130 | 4 | 44 | 1.756428 | 1.756442 | 23 |
| 20 | 157 | 5 | 13 | 2.341329 | 2.342021 | 27 |
| 21 | 149 | 5 | 18 | 1.946101 | 1.946402 | 23 |
| 22 | 63 | 5 | 28 | 1.763952 | 1.764001 | 25 |
| 23 | 81 | 5 | 29 | 2.138955 | 2.139443 | 27 |
| 24 | 148 | 5 | 39 | 2.000708 | 2.001255 | 23 |
| 25 | 155 | 6 | 8 | 1.754563 | 1.754574 | 25 |
| 26 | 92 | 6 | 15 | 2.380044 | 2.380751 | 32 |
| 27 | 95 | 6 | 20 | 1.980163 | 1.980521 | 26 |
| 28 | 143 | 6 | 27 | 1.871660 | 1.872086 | 22 |
| 29 | 93 | 6 | 31 | 2.006849 | 2.007327 | 27 |
| 30 | 94 | 6 | 40 | 1.875051 | 1.875454 | 28 |
| 31 | 146 | 7 | 9 | 1.764910 | 1.764931 | 23 |
| 32 | 85 | 7 | 16 | 2.360599 | 2.361319 | 27 |
| 33 | 68 | 7 | 19 | 1.764352 | 1.764400 | 24 |
| 34 | 142 | 7 | 25 | 1.951838 | 1.952241 | 25 |
| 35 | 156 | 7 | 32 | 1.985191 | 1.985715 | 25 |
| 36 | 86 | 7 | 38 | 2.142280 | 2.142819 | 27 |
| 37 | 119 | 10 | 16 | 2.388436 | 2.389115 | 27 |
| 38 | 132 | 10 | 17 | 1.792264 | 1.792354 | 22 |
| 39 | 154 | 10 | 24 | 1.965323 | 1.965642 | 24 |
| 40 | 120 | 10 | 32 | 1.933399 | 1.933952 | 25 |
| 41 | 128 | 10 | 35 | 2.111304 | 2.111784 | 25 |
| 42 | 152 | 10 | 37 | 1.760946 | 1.760964 | 22 |
| 43 | 110 | 11 | 13 | 2.507979 | 2.508496 | 30 |
| 44 | 107 | 11 | 20 | 1.905785 | 1.906245 | 25 |
| 45 | 138 | 11 | 22 | 1.942127 | 1.942507 | 23 |
| 46 | 137 | 11 | 29 | 1.865844 | 1.866252 | 22 |
| 47 | 129 | 11 | 33 | 1.976426 | 1.976917 | 24 |
| 48 | 158 | 11 | 42 | 1.754261 | 1.754271 | 21 |
| 49 | 75 | 12 | 15 | 2.398529 | 2.399369 | 27 |
| 50 | 73 | 12 | 18 | 1.943246 | 1.943751 | 28 |
| 51 | 56 | 12 | 21 | 1.954536 | 1.955933 | 28 |
| 52 | 117 | 12 | 30 | 1.748207 | 1.748211 | 20 |
| 53 | 151 | 12 | 31 | 1.915218 | 1.915718 | 23 |
| 54 | 145 | 12 | 34 | 1.932000 | 1.932500 | 23 |
| 55 | 159 | 13 | 36 | 1.646320 | 1.646335 | 20 |
| 56 | 67 | 14 | 19 | 3.195642 | 3.333893 | 36 |
| 57 | 72 | 14 | 28 | 3.119821 | 3.165821 | 35 |
| 58 | 65 | 14 | 36 | 1.671974 | 1.672225 | 26 |
| 59 | 113 | 14 | 45 | 1.003988 | 1.004139 | 20 |
| 60 | 112 | 14 | 46 | 1.900757 | 1.911595 | 26 |
| 61 | 150 | 15 | 36 | 1.664955 | 1.664962 | 23 |
| 62 | 160 | 16 | 36 | 1.652692 | 1.652700 | 21 |
| 63 | 140 | 17 | 47 | 1.680853 | 1.683298 | 22 |
| 64 | 91 | 18 | 20 | 3.224180 | 3.227137 | 35 |
| 65 | 111 | 19 | 23 | 2.963936 | 2.968736 | 33 |
| 66 | 52 | 21 | 23 | 3.117335 | 3.128502 | 33 |
| 67 | 48 | 21 | 28 | 2.935208 | 3.019300 | 33 |
| 68 | 50 | 21 | 46 | 0.993220 | 0.993302 | 22 |
| 69 | 100 | 22 | 24 | 3.211523 | 3.214305 | 35 |
| 70 | 161 | 23 | 45 | 1.764757 | 1.773910 | 26 |
| 71 | 163 | 26 | 47 | 1.007969 | 1.008041 | 19 |
Timing
| Factor | |
|---|---|
| Cpu | 41093.75 |
| System | 431.13 |
| Elapsed | 42351.26 |
Report data
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