GENERAL INFO
| Title: | /AsTaW As01Ta05W07O40-0H-iso-2044800 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/114789 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | AsO40Ta5W7 |
| 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: | -8 |
| 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 | 1.01 |
| System | 0.05 |
| Elapsed | 2.33 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.81 |
| System | 0.05 |
| Elapsed | 2.90 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.70 |
| System | 0.03 |
| Elapsed | 1.28 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.80 |
| System | 0.06 |
| Elapsed | 2.48 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -390.2792 | eV |
| Kinetic Energy | 430.6055 | eV |
| Coulomb (Steric+OrbInt) Energy | -16.5661 | eV |
| XC Energy | -431.5035 | eV |
| Solvation | -75.1053 | eV |
| Total Bonding Energy | -482.8485 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000063737 |
| Orthogonalized Fragments: | 0.00052562689992 |
| SCF: | 0.00034477266607 |
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 |
|---|---|---|---|
| -12.67327475 | -8.05423802 | 4.71809503 | 15.73985589 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 2.57586747 | -3.19332386 | 16.62304539 | -6.94203267 | -0.65803389 | 4.36616520 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 3.644776 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 49.763 | 42.010 | 233.408 | 325.181 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 122.155 | 123.932 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 225.033 | 230.995 | |
| G (kJ.mol-1 // kcal.mol-1) | -46472.4 // -11107.2 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| W | 0.134490 | -2.562256 | 2.573289 |
| W | -0.068842 | -2.551838 | -2.566289 |
| W | -2.543524 | 2.576694 | 0.106340 |
| W | -2.551242 | -2.559936 | -0.106034 |
| W | -2.551931 | -0.091041 | -2.547638 |
| W | -2.565321 | 0.120556 | 2.567344 |
| W | 2.592273 | -0.073988 | 2.548771 |
| Ta | 0.170773 | 2.605610 | -2.618442 |
| Ta | -0.074251 | 2.579927 | 2.575551 |
| Ta | 2.594111 | -2.576217 | 0.090201 |
| Ta | 2.607934 | 2.645247 | -0.147594 |
| Ta | 2.643662 | 0.150278 | -2.600541 |
| O | 0.990040 | -0.966103 | 0.984013 |
| O | -0.959195 | -0.977328 | -0.985312 |
| O | 1.001073 | 1.003802 | -0.991297 |
| O | -0.983170 | 0.991753 | 0.973374 |
| O | -3.010532 | -1.154502 | 1.136033 |
| O | 3.062446 | -1.225778 | -1.212763 |
| O | -3.039869 | 1.110996 | -1.119064 |
| O | 3.085297 | 1.147249 | 1.231428 |
| O | 1.120670 | -1.218113 | -3.073602 |
| O | 1.177068 | 1.099737 | 3.079564 |
| O | -1.228633 | 1.135913 | -3.031797 |
| O | -1.179217 | -1.158784 | 2.991954 |
| O | -1.235198 | 3.026344 | -1.150264 |
| O | -1.170367 | -3.010910 | 1.160282 |
| O | 1.201699 | 3.072260 | 1.208008 |
| O | 1.102334 | -3.102623 | -1.195638 |
| O | 3.427875 | -1.543844 | 1.605241 |
| O | -3.437942 | -1.526508 | -1.484311 |
| O | 3.527637 | 1.547308 | -1.544307 |
| O | -3.450791 | 1.476167 | 1.510668 |
| O | 1.479159 | -1.537400 | 3.446963 |
| O | 1.521194 | 1.527934 | -3.532383 |
| O | -1.592224 | 1.467346 | 3.462148 |
| O | -1.573485 | -1.540764 | -3.396929 |
| O | -1.551612 | -3.421640 | -1.502880 |
| O | -1.610727 | 3.441158 | 1.524622 |
| O | 1.441026 | -3.475649 | 1.565007 |
| O | 1.539287 | 3.543741 | -1.552889 |
| O | -0.259092 | -3.744097 | 3.800342 |
| O | 0.153312 | -3.783468 | -3.790768 |
| O | -0.249774 | 3.833069 | -3.853955 |
| O | 0.190438 | 3.799592 | 3.859468 |
| O | 3.809341 | -3.863142 | -0.177151 |
| O | 3.866890 | 3.867696 | 0.216203 |
| O | -3.822999 | 3.725557 | -0.218819 |
| O | -3.767889 | -3.767717 | 0.235776 |
| O | -3.808824 | 0.197029 | -3.730161 |
| O | -3.805623 | -0.262545 | 3.739609 |
| O | 3.770124 | 0.191599 | 3.817539 |
| O | 3.857086 | -0.216310 | -3.868992 |
| As | 0.024933 | 0.027346 | -0.009818 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 53 |
| 3,-1 | 78 |
| 3,+1 | 38 |
| 3,+3 | 12 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 0.134490 | -2.562256 | 2.573289 | 0.4361415E+07 |
| 2 | -0.068842 | -2.551838 | -2.566289 | 0.4361415E+07 |
| 3 | -2.543524 | 2.576694 | 0.106340 | 0.4361414E+07 |
| 4 | -2.551242 | -2.559936 | -0.106034 | 0.4361414E+07 |
| 5 | -2.551931 | -0.091041 | -2.547638 | 0.4361414E+07 |
| 6 | -2.565321 | 0.120556 | 2.567344 | 0.4361414E+07 |
| 7 | 2.592273 | -0.073988 | 2.548771 | 0.4361415E+07 |
| 8 | 0.170773 | 2.605610 | -2.618442 | 0.3882646E+07 |
| 9 | -0.074251 | 2.579927 | 2.575551 | 0.3882646E+07 |
| 10 | 2.594111 | -2.576217 | 0.090201 | 0.3882646E+07 |
| 11 | 2.607934 | 2.645247 | -0.147594 | 0.3882647E+07 |
| 12 | 2.643662 | 0.150278 | -2.600541 | 0.3882647E+07 |
| 13 | 0.990040 | -0.966103 | 0.984013 | 0.3190208E+03 |
| 14 | -0.959195 | -0.977328 | -0.985312 | 0.3190222E+03 |
| 15 | 1.001073 | 1.003802 | -0.991297 | 0.3190165E+03 |
| 16 | -0.983170 | 0.991753 | 0.973374 | 0.3190098E+03 |
| 17 | -3.010532 | -1.154502 | 1.136033 | 0.3188656E+03 |
| 18 | 3.062446 | -1.225778 | -1.212763 | 0.3188172E+03 |
| 19 | -3.039869 | 1.110996 | -1.119064 | 0.3188586E+03 |
| 20 | 3.085297 | 1.147249 | 1.231428 | 0.3188847E+03 |
| 21 | 1.120670 | -1.218113 | -3.073602 | 0.3188998E+03 |
| 22 | 1.177068 | 1.099737 | 3.079564 | 0.3188438E+03 |
| 23 | -1.228633 | 1.135913 | -3.031797 | 0.3188842E+03 |
| 24 | -1.179217 | -1.158784 | 2.991954 | 0.3188572E+03 |
| 25 | -1.235198 | 3.026344 | -1.150264 | 0.3188827E+03 |
| 26 | -1.170367 | -3.010910 | 1.160282 | 0.3188590E+03 |
| 27 | 1.201699 | 3.072260 | 1.208008 | 0.3188200E+03 |
| 28 | 1.102334 | -3.102623 | -1.195638 | 0.3188612E+03 |
| 29 | 3.427875 | -1.543844 | 1.605241 | 0.3188972E+03 |
| 30 | -3.437942 | -1.526508 | -1.484311 | 0.3189349E+03 |
| 31 | 3.527637 | 1.547308 | -1.544307 | 0.3188547E+03 |
| 32 | -3.450791 | 1.476167 | 1.510668 | 0.3189313E+03 |
| 33 | 1.479159 | -1.537400 | 3.446963 | 0.3189416E+03 |
| 34 | 1.521194 | 1.527934 | -3.532383 | 0.3188596E+03 |
| 35 | -1.592224 | 1.467346 | 3.462148 | 0.3189385E+03 |
| 36 | -1.573485 | -1.540764 | -3.396929 | 0.3189276E+03 |
| 37 | -1.551612 | -3.421640 | -1.502880 | 0.3189403E+03 |
| 38 | -1.610727 | 3.441158 | 1.524622 | 0.3189151E+03 |
| 39 | 1.441026 | -3.475649 | 1.565007 | 0.3189359E+03 |
| 40 | 1.539287 | 3.543741 | -1.552889 | 0.3188526E+03 |
| 41 | -0.259092 | -3.744097 | 3.800342 | 0.3192624E+03 |
| 42 | 0.153312 | -3.783468 | -3.790768 | 0.3192516E+03 |
| 43 | -0.249774 | 3.833069 | -3.853955 | 0.3191165E+03 |
| 44 | 0.190438 | 3.799592 | 3.859468 | 0.3191209E+03 |
| 45 | 3.809341 | -3.863142 | -0.177151 | 0.3191221E+03 |
| 46 | 3.866890 | 3.867696 | 0.216203 | 0.3191115E+03 |
| 47 | -3.822999 | 3.725557 | -0.218819 | 0.3192562E+03 |
| 48 | -3.767889 | -3.767717 | 0.235776 | 0.3192649E+03 |
| 49 | -3.808824 | 0.197029 | -3.730161 | 0.3192585E+03 |
| 50 | -3.805623 | -0.262545 | 3.739609 | 0.3192594E+03 |
| 51 | 3.770124 | 0.191599 | 3.817539 | 0.3192469E+03 |
| 52 | 3.857086 | -0.216310 | -3.868992 | 0.3191077E+03 |
| 53 | 0.024933 | 0.027346 | -0.009818 | 0.4276084E+05 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 54 | -1.738671 | 0.545622 | 1.734444 | 0.4508206E-01 | 0.1823453E+00 | 0.7942749E-01 | 0.2158033E+01 | 0.1526989E-01 | 0.4678702E-01 | -0.4798771E-01 | -0.1200692E-02 |
| 60 | -3.235263 | -0.085611 | 3.200507 | 0.2364391E+00 | 0.8663142E+00 | 0.3005888E+01 | 0.7191231E+01 | 0.1840257E-02 | 0.4039634E+00 | -0.5913483E+00 | -0.1873849E+00 |
| 61 | -2.962826 | -0.037028 | -0.007961 | 0.6169472E-02 | 0.2466834E-01 | 0.8868265E-03 | 0.5797222E+00 | 0.1691164E+01 | 0.4707256E-02 | -0.3247427E-02 | 0.1459829E-02 |
| 63 | -3.230852 | 0.063641 | -3.186305 | 0.2361107E+00 | 0.8665401E+00 | 0.3000368E+01 | 0.7172720E+01 | 0.2462994E-02 | 0.4034004E+00 | -0.5901658E+00 | -0.1867654E+00 |
| 64 | -3.208462 | -3.212311 | 0.077813 | 0.2370328E+00 | 0.8684178E+00 | 0.3023064E+01 | 0.7203859E+01 | 0.1575070E-02 | 0.4054013E+00 | -0.5936981E+00 | -0.1882968E+00 |
| 66 | -3.006342 | -1.998831 | -0.838950 | 0.1454371E+00 | 0.5688484E+00 | 0.1111116E+01 | 0.4872386E+01 | 0.4064265E-01 | 0.2102935E+00 | -0.2783748E+00 | -0.6808135E-01 |
| 68 | -2.795458 | 0.549510 | -1.783225 | 0.1443398E+00 | 0.5977156E+00 | 0.1152071E+01 | 0.4578912E+01 | 0.1127111E-01 | 0.2136562E+00 | -0.2778836E+00 | -0.6422734E-01 |
| 69 | -3.019794 | 0.841366 | 1.993366 | 0.1469272E+00 | 0.5727548E+00 | 0.1133393E+01 | 0.4922074E+01 | 0.4229236E-01 | 0.2129234E+00 | -0.2826580E+00 | -0.6973467E-01 |
| 72 | -2.791191 | 1.794978 | -0.544109 | 0.1289969E+00 | 0.5356714E+00 | 0.9050274E+00 | 0.4236563E+01 | 0.8558882E-02 | 0.1838371E+00 | -0.2337564E+00 | -0.4991928E-01 |
| 74 | -3.006532 | 1.981969 | 0.849120 | 0.1237295E+00 | 0.4867197E+00 | 0.7822412E+00 | 0.4349668E+01 | 0.2713682E-01 | 0.1693312E+00 | -0.2169824E+00 | -0.4765123E-01 |
| 77 | -2.779244 | -1.807955 | 0.555624 | 0.1437235E+00 | 0.5996597E+00 | 0.1150777E+01 | 0.4531634E+01 | 0.1051790E-01 | 0.2131699E+00 | -0.2764248E+00 | -0.6325495E-01 |
| 78 | -3.234661 | 3.197050 | -0.068368 | 0.2358324E+00 | 0.8672442E+00 | 0.2996792E+01 | 0.7152822E+01 | 0.2418736E-02 | 0.4030092E+00 | -0.5892073E+00 | -0.1861981E+00 |
| 85 | -0.571117 | 2.817846 | -1.842165 | 0.9749098E-01 | 0.4266183E+00 | 0.5362190E+00 | 0.3335654E+01 | 0.2438091E-01 | 0.1303969E+00 | -0.1541391E+00 | -0.2374228E-01 |
| 86 | -2.034996 | 0.840032 | 3.030767 | 0.1654245E+00 | 0.6442670E+00 | 0.1463375E+01 | 0.5331881E+01 | 0.3808362E-01 | 0.2505093E+00 | -0.3399518E+00 | -0.8944255E-01 |
| 92 | -2.007645 | -3.002011 | -0.850322 | 0.1512364E+00 | 0.5942599E+00 | 0.1213362E+01 | 0.4978106E+01 | 0.5010158E-01 | 0.2223054E+00 | -0.2960458E+00 | -0.7374039E-01 |
| 93 | -1.812698 | -2.783027 | 0.569448 | 0.1448465E+00 | 0.6072463E+00 | 0.1174481E+01 | 0.4533442E+01 | 0.1597959E-01 | 0.2159125E+00 | -0.2800135E+00 | -0.6410097E-01 |
| 95 | -0.514429 | 1.747010 | 1.735363 | 0.4194656E-01 | 0.1792227E+00 | 0.7692642E-01 | 0.1947066E+01 | 0.1098478E-01 | 0.4441040E-01 | -0.4401510E-01 | 0.3952910E-03 |
| 96 | -1.728141 | 1.747675 | 0.529406 | 0.4753493E-01 | 0.1924937E+00 | 0.9052559E-01 | 0.2232979E+01 | 0.1496616E-01 | 0.4999206E-01 | -0.5186068E-01 | -0.1868625E-02 |
| 97 | -1.840109 | 2.803072 | -0.566048 | 0.1691803E+00 | 0.6968122E+00 | 0.1615378E+01 | 0.5117765E+01 | 0.1339260E-01 | 0.2647237E+00 | -0.3552444E+00 | -0.9052070E-01 |
| 98 | -2.036232 | 3.021832 | 0.864170 | 0.1581068E+00 | 0.6135709E+00 | 0.1321895E+01 | 0.5191974E+01 | 0.3696657E-01 | 0.2349970E+00 | -0.3166012E+00 | -0.8160425E-01 |
| 99 | -1.720081 | -1.733357 | -0.535610 | 0.4500168E-01 | 0.1812827E+00 | 0.7875674E-01 | 0.2164236E+01 | 0.1370226E-01 | 0.4656122E-01 | -0.4780177E-01 | -0.1240549E-02 |
| 100 | -2.021348 | -0.862831 | -2.981647 | 0.1430574E+00 | 0.5577610E+00 | 0.1068832E+01 | 0.4834471E+01 | 0.4238218E-01 | 0.2053135E+00 | -0.2711867E+00 | -0.6587322E-01 |
| 103 | -1.721158 | -0.524663 | -1.731068 | 0.4621916E-01 | 0.1858843E+00 | 0.8391359E-01 | 0.2206686E+01 | 0.1275035E-01 | 0.4807190E-01 | -0.4967272E-01 | -0.1600820E-02 |
| 108 | -1.840258 | 0.565412 | -2.792872 | 0.1692890E+00 | 0.7008761E+00 | 0.1625020E+01 | 0.5093543E+01 | 0.1461013E-01 | 0.2655603E+00 | -0.3559016E+00 | -0.9034127E-01 |
| 109 | -0.853593 | -2.993669 | -1.993926 | 0.1178673E+00 | 0.4632386E+00 | 0.7022668E+00 | 0.4214996E+01 | 0.2133174E-01 | 0.1585626E+00 | -0.2013156E+00 | -0.4275298E-01 |
| 112 | -0.873814 | 1.985469 | 3.030297 | 0.9940467E-01 | 0.4145928E+00 | 0.5286425E+00 | 0.3545434E+01 | 0.3884925E-02 | 0.1303451E+00 | -0.1570420E+00 | -0.2669691E-01 |
| 114 | -0.867085 | -2.006488 | -2.987820 | 0.1261125E+00 | 0.4955043E+00 | 0.8153054E+00 | 0.4410584E+01 | 0.3255450E-01 | 0.1736450E+00 | -0.2234139E+00 | -0.4976893E-01 |
| 116 | -0.504847 | -1.729692 | -1.741096 | 0.4593784E-01 | 0.1843502E+00 | 0.8277236E-01 | 0.2202524E+01 | 0.1181317E-01 | 0.4764318E-01 | -0.4919882E-01 | -0.1555635E-02 |
| 118 | -0.564130 | -1.814173 | 2.778738 | 0.1306138E+00 | 0.5510077E+00 | 0.9437999E+00 | 0.4205043E+01 | 0.1011436E-01 | 0.1883767E+00 | -0.2390015E+00 | -0.5062481E-01 |
| 120 | -0.884768 | 3.021471 | 2.012969 | 0.1070838E+00 | 0.4403618E+00 | 0.6147526E+00 | 0.3778706E+01 | 0.8943406E-02 | 0.1427269E+00 | -0.1753633E+00 | -0.3263644E-01 |
| 121 | 0.570715 | 1.764976 | -1.763980 | 0.4189997E-01 | 0.1803316E+00 | 0.7714132E-01 | 0.1931512E+01 | 0.1911450E-01 | 0.4456830E-01 | -0.4405370E-01 | 0.5146068E-03 |
| 122 | -0.461351 | 0.491449 | 0.463012 | 0.1824649E+00 | 0.4889842E+00 | 0.1279036E+01 | 0.8272126E+01 | 0.5204669E-02 | 0.2500365E+00 | -0.3778269E+00 | -0.1277904E+00 |
| 127 | -0.558467 | -2.783448 | 1.820358 | 0.1284909E+00 | 0.5342537E+00 | 0.8993797E+00 | 0.4220069E+01 | 0.1002224E-01 | 0.1829834E+00 | -0.2324034E+00 | -0.4942000E-01 |
| 128 | 0.550192 | -1.727980 | 1.742547 | 0.4501555E-01 | 0.1818237E+00 | 0.7909104E-01 | 0.2158906E+01 | 0.1596200E-01 | 0.4665978E-01 | -0.4786365E-01 | -0.1203867E-02 |
| 130 | -0.567948 | 1.828513 | -2.826183 | 0.9868599E-01 | 0.4306140E+00 | 0.5499265E+00 | 0.3372492E+01 | 0.2456952E-01 | 0.1322791E+00 | -0.1569047E+00 | -0.2462559E-01 |
| 132 | -0.448906 | -0.456033 | -0.479170 | 0.1806765E+00 | 0.4792340E+00 | 0.1242042E+01 | 0.8303000E+01 | 0.1219805E-02 | 0.2456674E+00 | -0.3715262E+00 | -0.1258588E+00 |
| 133 | 0.018573 | -0.050312 | 2.963900 | 0.5542780E-02 | 0.2191527E-01 | 0.6656119E-03 | 0.5458574E+00 | 0.3103145E+01 | 0.4150986E-02 | -0.2823156E-02 | 0.1327830E-02 |
| 135 | 0.050148 | -3.217067 | -3.227672 | 0.2353403E+00 | 0.8632647E+00 | 0.2977910E+01 | 0.7160822E+01 | 0.1489999E-02 | 0.4014477E+00 | -0.5870792E+00 | -0.1856315E+00 |
| 136 | 0.489077 | -0.450961 | 0.469652 | 0.1834008E+00 | 0.4919090E+00 | 0.1294241E+01 | 0.8293359E+01 | 0.4594246E-02 | 0.2519672E+00 | -0.3809572E+00 | -0.1289900E+00 |
| 137 | 0.495444 | 0.498753 | -0.483257 | 0.1876055E+00 | 0.5123627E+00 | 0.1375377E+01 | 0.8268850E+01 | 0.6665555E-03 | 0.2619209E+00 | -0.3957510E+00 | -0.1338302E+00 |
| 138 | 1.978023 | -3.037715 | 0.867141 | 0.1001593E+00 | 0.4180650E+00 | 0.5378703E+00 | 0.3560584E+01 | 0.4750304E-02 | 0.1317006E+00 | -0.1588850E+00 | -0.2718439E-01 |
| 140 | -0.077371 | -3.200652 | 3.236057 | 0.2367662E+00 | 0.8680287E+00 | 0.3017156E+01 | 0.7193582E+01 | 0.2038667E-02 | 0.4048479E+00 | -0.5926887E+00 | -0.1878408E+00 |
| 141 | 0.556580 | -2.832771 | -1.829725 | 0.1625344E+00 | 0.6654445E+00 | 0.1474878E+01 | 0.5012759E+01 | 0.9488285E-02 | 0.2498955E+00 | -0.3334298E+00 | -0.8353432E-01 |
| 142 | 0.589239 | 1.792833 | 2.830780 | 0.1179538E+00 | 0.5059796E+00 | 0.7928967E+00 | 0.3863671E+01 | 0.1870655E-01 | 0.1657857E+00 | -0.2050765E+00 | -0.3929081E-01 |
| 144 | 0.851757 | -2.004369 | 3.022834 | 0.1584203E+00 | 0.6188291E+00 | 0.1336538E+01 | 0.5164881E+01 | 0.5566256E-01 | 0.2363123E+00 | -0.3179173E+00 | -0.8160501E-01 |
| 145 | 0.568457 | -1.834076 | -2.824465 | 0.1742840E+00 | 0.7162608E+00 | 0.1716305E+01 | 0.5231638E+01 | 0.1656068E-01 | 0.2755108E+00 | -0.3719565E+00 | -0.9644565E-01 |
| 146 | 0.604674 | 2.832235 | 1.844371 | 0.1418999E+00 | 0.6002622E+00 | 0.1158799E+01 | 0.4431754E+01 | 0.1355640E-01 | 0.2108860E+00 | -0.2717064E+00 | -0.6082043E-01 |
| 147 | 0.896361 | 3.091415 | -2.043825 | 0.1315712E+00 | 0.5308299E+00 | 0.9377542E+00 | 0.4418340E+01 | 0.1412547E-01 | 0.1861961E+00 | -0.2396847E+00 | -0.5348862E-01 |
| 148 | 0.067240 | 3.235615 | 3.265667 | 0.2124488E+00 | 0.7962497E+00 | 0.2428639E+01 | 0.6546175E+01 | 0.3896554E-02 | 0.3498912E+00 | -0.5007200E+00 | -0.1508288E+00 |
| 151 | 0.887668 | 2.024417 | -3.092373 | 0.1378905E+00 | 0.5521733E+00 | 0.1031758E+01 | 0.4592985E+01 | 0.1571499E-01 | 0.1977007E+00 | -0.2573581E+00 | -0.5965738E-01 |
| 152 | 1.802886 | -2.843130 | -0.590066 | 0.1074021E+00 | 0.4641508E+00 | 0.6527673E+00 | 0.3602816E+01 | 0.2139228E-01 | 0.1470356E+00 | -0.1780334E+00 | -0.3099786E-01 |
| 153 | 1.860066 | 2.862533 | 0.570460 | 0.1198903E+00 | 0.5112578E+00 | 0.8145776E+00 | 0.3928980E+01 | 0.2668579E-01 | 0.1689064E+00 | -0.2099983E+00 | -0.4109191E-01 |
| 154 | 1.752587 | -1.732478 | 0.521760 | 0.4087404E-01 | 0.1744824E+00 | 0.7224232E-01 | 0.1915465E+01 | 0.1199186E-01 | 0.4300601E-01 | -0.4239143E-01 | 0.6145814E-03 |
| 155 | 1.994359 | -0.846422 | 3.004889 | 0.1106832E+00 | 0.4322644E+00 | 0.6078018E+00 | 0.4067553E+01 | 0.1547489E-01 | 0.1453048E+00 | -0.1825436E+00 | -0.3723873E-01 |
| 156 | 1.782312 | 0.562512 | -1.757268 | 0.3957785E-01 | 0.1698764E+00 | 0.6725007E-01 | 0.1864520E+01 | 0.1785869E-01 | 0.4151015E-01 | -0.4055120E-01 | 0.9589511E-03 |
| 157 | 1.756237 | -0.510544 | 1.731497 | 0.4500052E-01 | 0.1805869E+00 | 0.7865933E-01 | 0.2172482E+01 | 0.2591700E-01 | 0.4644456E-01 | -0.4774239E-01 | -0.1297833E-02 |
| 158 | 1.840034 | -0.570725 | -2.840197 | 0.9137514E-01 | 0.3977084E+00 | 0.4630722E+00 | 0.3211899E+01 | 0.3068033E-01 | 0.1195097E+00 | -0.1395923E+00 | -0.2008260E-01 |
| 159 | 3.019404 | -0.858035 | 2.037045 | 0.1460834E+00 | 0.5720032E+00 | 0.1118937E+01 | 0.4881456E+01 | 0.2880105E-01 | 0.2116759E+00 | -0.2803510E+00 | -0.6867508E-01 |
| 161 | 1.833286 | 0.550769 | 2.818615 | 0.1510468E+00 | 0.6230866E+00 | 0.1265452E+01 | 0.4737881E+01 | 0.8572096E-02 | 0.2268523E+00 | -0.2979330E+00 | -0.7108070E-01 |
| 162 | 2.040174 | 0.878876 | -3.081687 | 0.1205428E+00 | 0.4911222E+00 | 0.7824139E+00 | 0.4127234E+01 | 0.2818197E-02 | 0.1663110E+00 | -0.2098415E+00 | -0.4353049E-01 |
| 163 | 1.765495 | 1.784615 | -0.554914 | 0.4015993E-01 | 0.1723218E+00 | 0.6962968E-01 | 0.1883337E+01 | 0.1844375E-01 | 0.4224280E-01 | -0.4140514E-01 | 0.8376515E-03 |
| 165 | 2.033455 | 3.109293 | -0.892898 | 0.1286786E+00 | 0.5163813E+00 | 0.8923779E+00 | 0.4376767E+01 | 0.4631822E-02 | 0.1802336E+00 | -0.2313718E+00 | -0.5113825E-01 |
| 166 | 2.856573 | -0.578644 | -1.862571 | 0.1200220E+00 | 0.5121480E+00 | 0.8178927E+00 | 0.3929334E+01 | 0.2668856E-01 | 0.1692080E+00 | -0.2103791E+00 | -0.4117103E-01 |
| 167 | 2.842452 | 0.580227 | 1.840403 | 0.1719715E+00 | 0.7037222E+00 | 0.1662602E+01 | 0.5207624E+01 | 0.1483232E-01 | 0.2699837E+00 | -0.3640369E+00 | -0.9405316E-01 |
| 168 | 3.101343 | 0.891996 | -2.032007 | 0.1353372E+00 | 0.5403836E+00 | 0.9906740E+00 | 0.4549250E+01 | 0.9656035E-02 | 0.1924948E+00 | -0.2498937E+00 | -0.5739887E-01 |
| 169 | 2.833233 | -1.854368 | -0.603384 | 0.1418238E+00 | 0.6002765E+00 | 0.1158192E+01 | 0.4427687E+01 | 0.1262055E-01 | 0.2107893E+00 | -0.2715094E+00 | -0.6072014E-01 |
| 170 | 3.022266 | -2.022202 | 0.891386 | 0.1179472E+00 | 0.4806799E+00 | 0.7525472E+00 | 0.4066650E+01 | 0.1568881E-01 | 0.1615615E+00 | -0.2029531E+00 | -0.4139155E-01 |
| 171 | 3.284591 | 3.302400 | 0.047083 | 0.2115859E+00 | 0.7913973E+00 | 0.2405444E+01 | 0.6541789E+01 | 0.3486645E-02 | 0.3476143E+00 | -0.4973793E+00 | -0.1497650E+00 |
| 172 | 3.295932 | -0.045845 | -3.282243 | 0.2109593E+00 | 0.7887860E+00 | 0.2389526E+01 | 0.6531080E+01 | 0.2635565E-02 | 0.3461154E+00 | -0.4950342E+00 | -0.1489189E+00 |
| 173 | 3.228372 | 0.068494 | 3.234167 | 0.2350318E+00 | 0.8603865E+00 | 0.2964796E+01 | 0.7169089E+01 | 0.1885794E-02 | 0.4004056E+00 | -0.5857145E+00 | -0.1853089E+00 |
| 174 | 3.247504 | -3.267912 | -0.052730 | 0.2126938E+00 | 0.7963359E+00 | 0.2433094E+01 | 0.6558056E+01 | 0.4109003E-02 | 0.3503233E+00 | -0.5015626E+00 | -0.1512393E+00 |
| 175 | 3.082848 | 2.054248 | -0.886678 | 0.1223606E+00 | 0.4991426E+00 | 0.8080623E+00 | 0.4163492E+01 | 0.6632998E-02 | 0.1697811E+00 | -0.2147765E+00 | -0.4499545E-01 |
| 176 | -3.003757 | -0.851494 | -1.972952 | 0.1259409E+00 | 0.4987483E+00 | 0.8180384E+00 | 0.4371960E+01 | 0.3005795E-01 | 0.1739792E+00 | -0.2232713E+00 | -0.4929211E-01 |
| 177 | -2.785356 | -0.557120 | 1.803996 | 0.1306995E+00 | 0.5488405E+00 | 0.9420926E+00 | 0.4226268E+01 | 0.9602249E-02 | 0.1881212E+00 | -0.2390323E+00 | -0.5091108E-01 |
| 178 | -1.824374 | -0.560951 | 2.776523 | 0.1427258E+00 | 0.5942008E+00 | 0.1132921E+01 | 0.4520474E+01 | 0.1173035E-01 | 0.2109530E+00 | -0.2733558E+00 | -0.6240281E-01 |
| 179 | 0.831751 | -3.036056 | 2.023508 | 0.1657663E+00 | 0.6445455E+00 | 0.1468184E+01 | 0.5347939E+01 | 0.3692590E-01 | 0.2510488E+00 | -0.3409613E+00 | -0.8991247E-01 |
| 180 | 2.849635 | 1.854408 | 0.579451 | 0.9370880E-01 | 0.4077308E+00 | 0.4889388E+00 | 0.3267435E+01 | 0.2646640E-01 | 0.1234649E+00 | -0.1449971E+00 | -0.2153218E-01 |
| 181 | -0.054292 | 3.265348 | -3.282583 | 0.2117824E+00 | 0.7949435E+00 | 0.2416209E+01 | 0.6522689E+01 | 0.6987015E-03 | 0.3485393E+00 | -0.4983427E+00 | -0.1498034E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 55 | -0.529572 | 1.689017 | -0.576147 | 0.8365736E-02 | 0.3187778E-01 | 0.8402415E-03 | 0.7452443E+00 | -0.1487966E+01 | 0.6302827E-02 | -0.4636210E-02 | 0.1666618E-02 |
| 56 | -2.962956 | -0.218310 | -0.190145 | 0.6097337E-02 | 0.2545289E-01 | 0.7018843E-03 | 0.5509468E+00 | -0.2318232E+01 | 0.4826448E-02 | -0.3289674E-02 | 0.1536775E-02 |
| 57 | -1.668427 | 0.520427 | -0.528809 | 0.8759005E-02 | 0.3418301E-01 | 0.9261444E-03 | 0.7502871E+00 | -0.1438019E+01 | 0.6765796E-02 | -0.4985840E-02 | 0.1779956E-02 |
| 59 | 0.567828 | -1.702241 | -0.521777 | 0.7967339E-02 | 0.3030406E-01 | 0.7225200E-03 | 0.7227162E+00 | -0.1429500E+01 | 0.5963229E-02 | -0.4350442E-02 | 0.1612787E-02 |
| 62 | -2.972425 | 0.196843 | 0.225130 | 0.6028381E-02 | 0.2523141E-01 | 0.6518786E-03 | 0.5453469E+00 | -0.1980921E+01 | 0.4778562E-02 | -0.3249273E-02 | 0.1529289E-02 |
| 67 | -2.174563 | -1.193774 | -1.254216 | 0.2746620E-01 | 0.1102821E+00 | 0.1750126E-01 | 0.1562330E+01 | -0.6260180E+01 | 0.2555938E-01 | -0.2354825E-01 | 0.2011133E-02 |
| 70 | -0.523492 | 0.577618 | -1.684122 | 0.8311072E-02 | 0.3166269E-01 | 0.8256441E-03 | 0.7421536E+00 | -0.1482817E+01 | 0.6256222E-02 | -0.4596772E-02 | 0.1659450E-02 |
| 71 | 0.168333 | -2.993367 | 0.178067 | 0.5335680E-02 | 0.2150550E-01 | 0.4933204E-03 | 0.5220514E+00 | -0.2206501E+01 | 0.4052040E-02 | -0.2727706E-02 | 0.1324334E-02 |
| 73 | -2.190953 | 1.259363 | 1.188574 | 0.2798840E-01 | 0.1137192E+00 | 0.1869795E-01 | 0.1563422E+01 | -0.6967624E+01 | 0.2636116E-01 | -0.2429252E-01 | 0.2068636E-02 |
| 75 | -2.033819 | -2.021400 | -1.998831 | 0.1250612E-01 | 0.5963038E-01 | 0.1965724E-02 | 0.7786637E+00 | -0.1096102E+01 | 0.1187306E-01 | -0.8838533E-02 | 0.3034531E-02 |
| 76 | -1.663320 | -0.521875 | 0.519034 | 0.8487423E-02 | 0.3326343E-01 | 0.8751763E-03 | 0.7315981E+00 | -0.1435984E+01 | 0.6557882E-02 | -0.4799907E-02 | 0.1757975E-02 |
| 79 | 2.183891 | -1.435684 | 1.054558 | 0.2630569E-01 | 0.1015958E+00 | 0.1295494E-01 | 0.1578169E+01 | -0.2720605E+01 | 0.2361328E-01 | -0.2182760E-01 | 0.1785679E-02 |
| 80 | -1.136813 | -2.178324 | -1.320071 | 0.2781477E-01 | 0.1116945E+00 | 0.1771127E-01 | 0.1575338E+01 | -0.5371273E+01 | 0.2594727E-01 | -0.2397092E-01 | 0.1976349E-02 |
| 81 | -0.533329 | -0.523885 | 1.661724 | 0.8485395E-02 | 0.3319837E-01 | 0.8807488E-03 | 0.7327400E+00 | -0.1447605E+01 | 0.6546635E-02 | -0.4793678E-02 | 0.1752957E-02 |
| 82 | 1.698518 | -0.549667 | -0.576040 | 0.7971382E-02 | 0.2939655E-01 | 0.7118509E-03 | 0.7456578E+00 | -0.1483535E+01 | 0.5812748E-02 | -0.4276359E-02 | 0.1536389E-02 |
| 83 | -1.766669 | -1.757247 | 1.746487 | 0.1254351E-01 | 0.6295382E-01 | 0.2632198E-02 | 0.7412352E+00 | -0.1246836E+01 | 0.1243662E-01 | -0.9134784E-02 | 0.3301836E-02 |
| 84 | -0.519937 | -1.665894 | 0.538458 | 0.8318345E-02 | 0.3247606E-01 | 0.8317838E-03 | 0.7246218E+00 | -0.1432651E+01 | 0.6393212E-02 | -0.4667410E-02 | 0.1725802E-02 |
| 88 | 0.572328 | 1.700713 | 0.555041 | 0.8156278E-02 | 0.3007260E-01 | 0.7468261E-03 | 0.7572900E+00 | -0.1486531E+01 | 0.5961003E-02 | -0.4403856E-02 | 0.1557147E-02 |
| 89 | -1.789315 | 1.750561 | -1.756189 | 0.1187842E-01 | 0.5822248E-01 | 0.2275642E-02 | 0.7319032E+00 | -0.1268823E+01 | 0.1147930E-01 | -0.8402974E-02 | 0.3076322E-02 |
| 91 | -0.204561 | 0.181587 | 2.963224 | 0.5457095E-02 | 0.2202791E-01 | 0.5205266E-03 | 0.5291463E+00 | -0.2266452E+01 | 0.4156985E-02 | -0.2806992E-02 | 0.1349993E-02 |
| 101 | -1.161795 | -1.310947 | -2.172909 | 0.2856482E-01 | 0.1162693E+00 | 0.1964058E-01 | 0.1581979E+01 | -0.7216055E+01 | 0.2704219E-01 | -0.2501707E-01 | 0.2025124E-02 |
| 104 | 1.791697 | 1.766973 | 1.800437 | 0.1134868E-01 | 0.5326850E-01 | 0.1903430E-02 | 0.7413979E+00 | -0.1266622E+01 | 0.1052363E-01 | -0.7730138E-02 | 0.2793494E-02 |
| 106 | 0.163093 | 0.170818 | -2.991018 | 0.4857541E-02 | 0.1900235E-01 | 0.3722111E-03 | 0.5052425E+00 | -0.2020592E+01 | 0.3567091E-02 | -0.2383595E-02 | 0.1183496E-02 |
| 107 | 0.584250 | -0.512933 | -1.705800 | 0.8042634E-02 | 0.3061408E-01 | 0.7645540E-03 | 0.7267012E+00 | -0.1471099E+01 | 0.6029316E-02 | -0.4405113E-02 | 0.1624203E-02 |
| 111 | -1.046200 | 1.430260 | 2.197719 | 0.2526806E-01 | 0.9589860E-01 | 0.1106488E-01 | 0.1563462E+01 | -0.2406691E+01 | 0.2223034E-01 | -0.2048603E-01 | 0.1744307E-02 |
| 113 | -1.045731 | 2.194972 | 1.444194 | 0.2603671E-01 | 0.9995983E-01 | 0.1201374E-01 | 0.1576756E+01 | -0.2408025E+01 | 0.2322715E-01 | -0.2146435E-01 | 0.1762807E-02 |
| 115 | 1.714565 | 0.589964 | 0.536382 | 0.7960006E-02 | 0.3007432E-01 | 0.7418155E-03 | 0.7271205E+00 | -0.1477440E+01 | 0.5923538E-02 | -0.4328498E-02 | 0.1595041E-02 |
| 117 | 1.352101 | -1.103512 | 2.191761 | 0.2722408E-01 | 0.1078773E+00 | 0.1594003E-01 | 0.1573760E+01 | -0.4052226E+01 | 0.2505342E-01 | -0.2313752E-01 | 0.1915899E-02 |
| 119 | 0.129154 | 2.957929 | -0.132792 | 0.4617654E-02 | 0.1771506E-01 | 0.3471847E-03 | 0.4980881E+00 | -0.2661723E+01 | 0.3320163E-02 | -0.2211560E-02 | 0.1108603E-02 |
| 123 | 2.228473 | 1.362663 | -1.150947 | 0.2481217E-01 | 0.9324551E-01 | 0.1277131E-01 | 0.1559887E+01 | -0.8673429E+01 | 0.2160144E-01 | -0.1989150E-01 | 0.1709941E-02 |
| 124 | 0.525567 | 0.560753 | 1.690133 | 0.8396424E-02 | 0.3193502E-01 | 0.8175377E-03 | 0.7484623E+00 | -0.1450550E+01 | 0.6318427E-02 | -0.4653098E-02 | 0.1665328E-02 |
| 129 | 0.137736 | -0.172809 | 2.964853 | 0.5526703E-02 | 0.2246567E-01 | 0.5880897E-03 | 0.5299123E+00 | -0.3421813E+01 | 0.4240312E-02 | -0.2864208E-02 | 0.1376104E-02 |
| 131 | 1.345062 | 2.238246 | -1.165140 | 0.2463869E-01 | 0.9202418E-01 | 0.1233371E-01 | 0.1562214E+01 | -0.7475613E+01 | 0.2132742E-01 | -0.1964880E-01 | 0.1678620E-02 |
| 134 | 1.422552 | -2.196316 | 1.039701 | 0.2489015E-01 | 0.9427673E-01 | 0.1064812E-01 | 0.1550914E+01 | -0.2387781E+01 | 0.2180508E-01 | -0.2004099E-01 | 0.1764098E-02 |
| 139 | 1.977478 | -2.017944 | 1.995338 | 0.1191155E-01 | 0.5373052E-01 | 0.1512377E-02 | 0.7967820E+00 | -0.1030014E+01 | 0.1073890E-01 | -0.8045170E-02 | 0.2693731E-02 |
| 143 | 1.756579 | -1.809573 | -1.792637 | 0.1136992E-01 | 0.5343312E-01 | 0.1925719E-02 | 0.7414215E+00 | -0.1273975E+01 | 0.1055621E-01 | -0.7754132E-02 | 0.2802074E-02 |
| 150 | 1.391699 | 1.113266 | -2.221498 | 0.2475005E-01 | 0.9204686E-01 | 0.1176408E-01 | 0.1573612E+01 | -0.4430244E+01 | 0.2137639E-01 | -0.1974107E-01 | 0.1635321E-02 |
| 164 | 2.986918 | 0.115863 | -0.125260 | 0.4485899E-02 | 0.1720039E-01 | 0.3292531E-03 | 0.4888295E+00 | -0.2695337E+01 | 0.3217067E-02 | -0.2134037E-02 | 0.1083030E-02 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 58 | -1.101015 | 1.133344 | -1.132966 | 0.5036738E-02 | 0.1930724E-01 | 0.1361123E-03 | 0.5282124E+00 | -0.1951137E+00 | 0.3642803E-02 | -0.2458797E-02 | 0.1184006E-02 |
| 65 | -1.098169 | -1.103297 | 1.096073 | 0.4989138E-02 | 0.1960860E-01 | 0.1401369E-03 | 0.5119284E+00 | -0.6961265E-01 | 0.3686358E-02 | -0.2470566E-02 | 0.1215792E-02 |
| 87 | -2.268399 | -0.013967 | 0.006340 | 0.4871329E-02 | 0.2006002E-01 | 0.1722483E-03 | 0.4808698E+00 | -0.3295022E+00 | 0.3745264E-02 | -0.2475523E-02 | 0.1269741E-02 |
| 90 | 1.158402 | 1.142081 | 1.117334 | 0.4913084E-02 | 0.1814459E-01 | 0.1206741E-03 | 0.5392495E+00 | -0.1948034E+00 | 0.3431783E-02 | -0.2327420E-02 | 0.1104363E-02 |
| 94 | -1.949938 | -1.940643 | -1.920725 | 0.1246989E-01 | 0.5897990E-01 | 0.1563640E-02 | 0.7834535E+00 | -0.8653521E+00 | 0.1175532E-01 | -0.8765659E-02 | 0.2989658E-02 |
| 102 | 0.046230 | 0.043534 | -2.372907 | 0.4254489E-02 | 0.1708166E-01 | 0.1374158E-03 | 0.4506389E+00 | -0.4287562E+00 | 0.3167680E-02 | -0.2064944E-02 | 0.1102736E-02 |
| 105 | 1.134912 | -1.127394 | -1.134709 | 0.4816162E-02 | 0.1780744E-01 | 0.1170439E-03 | 0.5315126E+00 | -0.2627036E+00 | 0.3362276E-02 | -0.2272693E-02 | 0.1089583E-02 |
| 110 | 0.028372 | 2.405050 | -0.019383 | 0.4170220E-02 | 0.1643016E-01 | 0.1339074E-03 | 0.4531440E+00 | -0.3164318E+00 | 0.3048578E-02 | -0.1989616E-02 | 0.1058962E-02 |
| 125 | -0.016551 | 0.010730 | 2.314137 | 0.4582159E-02 | 0.1862489E-01 | 0.1556438E-03 | 0.4677026E+00 | -0.3099928E+00 | 0.3467102E-02 | -0.2277983E-02 | 0.1189119E-02 |
| 126 | 0.030397 | -2.321537 | 0.018567 | 0.4442187E-02 | 0.1798376E-01 | 0.1429738E-03 | 0.4599678E+00 | -0.3298425E+00 | 0.3341958E-02 | -0.2187976E-02 | 0.1153982E-02 |
| 149 | 1.959001 | -1.997715 | 1.974498 | 0.1191105E-01 | 0.5362272E-01 | 0.1428920E-02 | 0.7983273E+00 | -0.9673168E+00 | 0.1072081E-01 | -0.8035933E-02 | 0.2684873E-02 |
| 160 | 2.416146 | 0.025903 | -0.031413 | 0.4011126E-02 | 0.1577921E-01 | 0.1213001E-03 | 0.4422201E+00 | -0.3186249E+00 | 0.2920613E-02 | -0.1896424E-02 | 0.1024189E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 128 | 1 | 13 | 2.409455 | 2.411458 | 30 |
| 2 | 118 | 1 | 24 | 1.967445 | 1.967878 | 24 |
| 3 | 127 | 1 | 26 | 1.974977 | 1.975398 | 28 |
| 4 | 144 | 1 | 33 | 1.903095 | 1.903638 | 27 |
| 5 | 179 | 1 | 39 | 1.886255 | 1.886681 | 24 |
| 6 | 140 | 1 | 41 | 1.748518 | 1.748527 | 23 |
| 7 | 116 | 2 | 14 | 2.402353 | 2.404074 | 27 |
| 8 | 145 | 2 | 21 | 1.857721 | 1.857994 | 24 |
| 9 | 141 | 2 | 28 | 1.885126 | 1.885415 | 28 |
| 10 | 114 | 2 | 36 | 1.994037 | 1.994642 | 25 |
| 11 | 109 | 2 | 37 | 2.021386 | 2.021914 | 25 |
| 12 | 135 | 2 | 42 | 1.750890 | 1.750902 | 24 |
| 13 | 121 | 3 | 15 | 2.429565 | 2.431573 | 27 |
| 14 | 130 | 3 | 23 | 2.071041 | 2.071250 | 31 |
| 15 | 85 | 3 | 25 | 2.075890 | 2.076082 | 28 |
| 16 | 151 | 3 | 34 | 1.954561 | 1.954878 | 25 |
| 17 | 147 | 3 | 40 | 1.971883 | 1.972218 | 29 |
| 18 | 181 | 3 | 43 | 1.791650 | 1.791660 | 22 |
| 19 | 95 | 4 | 16 | 2.432160 | 2.434029 | 27 |
| 20 | 142 | 4 | 22 | 2.002696 | 2.002972 | 27 |
| 21 | 146 | 4 | 27 | 1.934066 | 1.934260 | 26 |
| 22 | 112 | 4 | 35 | 2.080417 | 2.080735 | 25 |
| 23 | 120 | 4 | 38 | 2.051080 | 2.051381 | 24 |
| 24 | 148 | 4 | 44 | 1.790555 | 1.790559 | 26 |
| 25 | 154 | 5 | 13 | 2.442215 | 2.444215 | 28 |
| 26 | 169 | 5 | 18 | 1.934099 | 1.934300 | 25 |
| 27 | 152 | 5 | 28 | 2.038598 | 2.038802 | 27 |
| 28 | 170 | 5 | 29 | 2.014027 | 2.014394 | 25 |
| 29 | 138 | 5 | 39 | 2.076929 | 2.077260 | 27 |
| 30 | 174 | 5 | 45 | 1.790094 | 1.790099 | 22 |
| 31 | 163 | 6 | 15 | 2.447076 | 2.449015 | 28 |
| 32 | 180 | 6 | 20 | 2.091310 | 2.091488 | 25 |
| 33 | 153 | 6 | 27 | 1.999373 | 1.999547 | 26 |
| 34 | 175 | 6 | 31 | 2.000533 | 2.000886 | 24 |
| 35 | 165 | 6 | 40 | 1.980946 | 1.981261 | 25 |
| 36 | 171 | 6 | 46 | 1.792122 | 1.792127 | 24 |
| 37 | 96 | 7 | 16 | 2.387150 | 2.388878 | 27 |
| 38 | 72 | 7 | 19 | 1.973890 | 1.974289 | 27 |
| 39 | 97 | 7 | 25 | 1.868945 | 1.869228 | 23 |
| 40 | 74 | 7 | 32 | 2.001607 | 2.002228 | 28 |
| 41 | 98 | 7 | 38 | 1.904975 | 1.905451 | 26 |
| 42 | 78 | 7 | 47 | 1.750049 | 1.750059 | 25 |
| 43 | 99 | 8 | 14 | 2.410890 | 2.412750 | 27 |
| 44 | 77 | 8 | 17 | 1.931041 | 1.931487 | 27 |
| 45 | 93 | 8 | 26 | 1.927108 | 1.927574 | 25 |
| 46 | 66 | 8 | 30 | 1.937488 | 1.938046 | 27 |
| 47 | 92 | 8 | 37 | 1.921711 | 1.922282 | 27 |
| 48 | 64 | 8 | 48 | 1.748084 | 1.748094 | 24 |
| 49 | 103 | 9 | 14 | 2.400662 | 2.402357 | 27 |
| 50 | 68 | 9 | 19 | 1.929715 | 1.930157 | 28 |
| 51 | 108 | 9 | 23 | 1.868407 | 1.868684 | 24 |
| 52 | 176 | 9 | 30 | 1.994053 | 1.994646 | 24 |
| 53 | 100 | 9 | 36 | 1.944312 | 1.944885 | 25 |
| 54 | 63 | 9 | 49 | 1.749606 | 1.749617 | 23 |
| 55 | 54 | 10 | 16 | 2.408926 | 2.410842 | 31 |
| 56 | 177 | 10 | 17 | 1.967902 | 1.968318 | 24 |
| 57 | 178 | 10 | 24 | 1.933466 | 1.933908 | 25 |
| 58 | 69 | 10 | 32 | 1.933468 | 1.934047 | 27 |
| 59 | 86 | 10 | 35 | 1.887177 | 1.887601 | 28 |
| 60 | 60 | 10 | 50 | 1.749091 | 1.749100 | 24 |
| 61 | 157 | 11 | 13 | 2.410703 | 2.412486 | 29 |
| 62 | 167 | 11 | 20 | 1.862763 | 1.863029 | 23 |
| 63 | 161 | 11 | 22 | 1.913681 | 1.914013 | 26 |
| 64 | 159 | 11 | 29 | 1.936222 | 1.936790 | 26 |
| 65 | 155 | 11 | 33 | 2.046301 | 2.046823 | 25 |
| 66 | 173 | 11 | 51 | 1.751469 | 1.751479 | 25 |
| 67 | 156 | 12 | 15 | 2.452807 | 2.454783 | 29 |
| 68 | 166 | 12 | 18 | 1.998709 | 1.998878 | 25 |
| 69 | 158 | 12 | 21 | 2.101378 | 2.101589 | 28 |
| 70 | 168 | 12 | 31 | 1.961819 | 1.962113 | 25 |
| 71 | 162 | 12 | 34 | 2.006539 | 2.006891 | 26 |
| 72 | 172 | 12 | 52 | 1.793252 | 1.793259 | 22 |
| 73 | 136 | 13 | 53 | 1.704721 | 1.704724 | 21 |
| 74 | 132 | 14 | 53 | 1.711568 | 1.711571 | 25 |
| 75 | 137 | 15 | 53 | 1.693994 | 1.693997 | 27 |
| 76 | 122 | 16 | 53 | 1.706758 | 1.706762 | 22 |
| 77 | 61 | 17 | 19 | 3.196687 | 3.200217 | 35 |
| 78 | 133 | 22 | 24 | 3.265068 | 3.269667 | 35 |
Timing
| Factor | |
|---|---|
| Cpu | 232645.18 |
| System | 411.55 |
| Elapsed | 234394.41 |
Report data
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