GENERAL INFO
| Title: | /SiMo Si01Mo12O40-1H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/114616 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HMo12O40Si |
| 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: | -3 |
| 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 | 0.35 |
| System | 0.02 |
| Elapsed | 0.41 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.58 |
| System | 0.05 |
| Elapsed | 0.67 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.74 |
| System | 0.04 |
| Elapsed | 0.81 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.45 |
| System | 0.02 |
| Elapsed | 0.51 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -345.5908 | eV |
| Kinetic Energy | 413.0619 | eV |
| Coulomb (Steric+OrbInt) Energy | -170.5515 | eV |
| XC Energy | -335.4683 | eV |
| Solvation | -10.7298 | eV |
| Total Bonding Energy | -449.2785 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000101792 |
| Orthogonalized Fragments: | 0.00049507498110 |
| SCF: | 0.00018268934367 |
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 |
|---|---|---|---|
| -5.37938214 | 6.27947255 | 1.00308336 | 8.32920788 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 6.31594562 | -27.60249901 | -3.44788442 | 9.58498991 | 3.85206652 | -15.90093553 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 4.036789 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 48.405 | 40.706 | 226.761 | 315.873 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 130.844 | 132.621 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 224.620 | 230.582 | |
| G (kJ.mol-1 // kcal.mol-1) | -43185.4 // -10321.6 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| Mo | 0.075653 | -2.399062 | 2.622553 |
| Mo | 0.041381 | -2.531515 | -2.546691 |
| Mo | 0.230875 | 2.379866 | -2.738370 |
| Mo | -0.272985 | 2.552468 | 2.584703 |
| Mo | 2.527573 | -2.596778 | 0.260628 |
| Mo | 2.408586 | 2.618442 | -0.129431 |
| Mo | -2.386560 | 2.442599 | -0.055024 |
| Mo | -2.433432 | -2.630643 | -0.177331 |
| Mo | -2.507447 | -0.297594 | -2.652456 |
| Mo | -2.712967 | 0.125230 | 2.397393 |
| Mo | 2.502650 | 0.005915 | 2.472223 |
| Mo | 2.686612 | 0.076798 | -2.433602 |
| O | 0.904065 | -0.898681 | 0.948413 |
| O | -0.932490 | -0.974006 | -1.022017 |
| O | 0.957990 | 0.951644 | -1.010876 |
| O | -1.025288 | 1.003164 | 0.805615 |
| O | -3.043101 | -1.146012 | 1.077960 |
| O | 3.013674 | -1.221046 | -1.144137 |
| O | -3.003997 | 1.167145 | -1.169667 |
| O | 3.014379 | 1.152025 | 1.069763 |
| O | 1.175735 | -1.135459 | -3.038851 |
| O | 1.134809 | 1.178776 | 2.975065 |
| O | -1.146166 | 1.122797 | -3.013727 |
| O | -1.213378 | -1.110541 | 2.976484 |
| O | -1.100993 | 3.017971 | -1.176689 |
| O | -1.157687 | -3.000336 | 1.124704 |
| O | 1.126172 | 3.006864 | 1.154770 |
| O | 1.164534 | -3.053238 | -1.163717 |
| O | 3.417074 | -1.533432 | 1.522484 |
| O | -3.431112 | -1.509153 | -1.559834 |
| O | 3.445323 | 1.531356 | -1.543421 |
| O | -3.449529 | 1.587685 | 1.505282 |
| O | 1.529476 | -1.498761 | 3.416120 |
| O | 1.609115 | 1.460616 | -3.549081 |
| O | -1.555977 | 1.473032 | 3.410280 |
| O | -1.513058 | -1.562389 | -3.549564 |
| O | -1.522819 | -3.434142 | -1.618801 |
| O | -1.515100 | 3.447561 | 1.516068 |
| O | 1.449778 | -3.438746 | 1.534113 |
| O | 1.504559 | 3.408154 | -1.619813 |
| O | -0.259114 | -3.625255 | 3.784722 |
| O | 0.317239 | -3.720115 | -3.763873 |
| O | -0.169334 | 3.616194 | -3.868614 |
| O | 0.102689 | 3.715190 | 3.793931 |
| O | 3.700305 | -3.805220 | -0.089943 |
| O | 3.631696 | 3.793730 | 0.166462 |
| O | -3.694780 | 3.803648 | -0.202552 |
| O | -3.677287 | -3.780944 | 0.132303 |
| O | -3.727032 | 0.164585 | -3.777339 |
| O | -3.882799 | -0.216235 | 3.611341 |
| O | 3.716823 | 0.284941 | 3.662483 |
| O | 3.862393 | -0.269180 | -3.642892 |
| Si | -0.009246 | 0.003396 | -0.074757 |
| H | -4.057365 | 4.210647 | 0.613556 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 54 |
| 3,-1 | 80 |
| 3,+3 | 11 |
| 3,+1 | 38 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 0.075653 | -2.399062 | 2.622553 | 0.1240649E+06 |
| 2 | 0.041381 | -2.531515 | -2.546691 | 0.1240648E+06 |
| 3 | 0.230875 | 2.379866 | -2.738370 | 0.1240648E+06 |
| 4 | -0.272985 | 2.552468 | 2.584703 | 0.1240649E+06 |
| 5 | 2.527573 | -2.596778 | 0.260628 | 0.1240650E+06 |
| 6 | 2.408586 | 2.618442 | -0.129431 | 0.1240648E+06 |
| 7 | -2.386560 | 2.442599 | -0.055024 | 0.1240648E+06 |
| 8 | -2.433432 | -2.630643 | -0.177331 | 0.1240648E+06 |
| 9 | -2.507447 | -0.297594 | -2.652456 | 0.1240649E+06 |
| 10 | -2.712967 | 0.125230 | 2.397393 | 0.1240649E+06 |
| 11 | 2.502650 | 0.005915 | 2.472223 | 0.1240649E+06 |
| 12 | 2.686612 | 0.076798 | -2.433602 | 0.1240648E+06 |
| 13 | 0.904065 | -0.898681 | 0.948413 | 0.3186850E+03 |
| 14 | -0.932490 | -0.974006 | -1.022017 | 0.3186845E+03 |
| 15 | 0.957990 | 0.951644 | -1.010876 | 0.3186850E+03 |
| 16 | -1.025288 | 1.003164 | 0.805615 | 0.3187015E+03 |
| 17 | -3.043101 | -1.146012 | 1.077960 | 0.3190503E+03 |
| 18 | 3.013674 | -1.221046 | -1.144137 | 0.3190449E+03 |
| 19 | -3.003997 | 1.167145 | -1.169667 | 0.3192001E+03 |
| 20 | 3.014379 | 1.152025 | 1.069763 | 0.3190436E+03 |
| 21 | 1.175735 | -1.135459 | -3.038851 | 0.3190577E+03 |
| 22 | 1.134809 | 1.178776 | 2.975065 | 0.3190452E+03 |
| 23 | -1.146166 | 1.122797 | -3.013727 | 0.3190113E+03 |
| 24 | -1.213378 | -1.110541 | 2.976484 | 0.3190594E+03 |
| 25 | -1.100993 | 3.017971 | -1.176689 | 0.3192125E+03 |
| 26 | -1.157687 | -3.000336 | 1.124704 | 0.3190583E+03 |
| 27 | 1.126172 | 3.006864 | 1.154770 | 0.3190657E+03 |
| 28 | 1.164534 | -3.053238 | -1.163717 | 0.3190564E+03 |
| 29 | 3.417074 | -1.533432 | 1.522484 | 0.3191442E+03 |
| 30 | -3.431112 | -1.509153 | -1.559834 | 0.3191478E+03 |
| 31 | 3.445323 | 1.531356 | -1.543421 | 0.3191579E+03 |
| 32 | -3.449529 | 1.587685 | 1.505282 | 0.3191643E+03 |
| 33 | 1.529476 | -1.498761 | 3.416120 | 0.3191374E+03 |
| 34 | 1.609115 | 1.460616 | -3.549081 | 0.3191766E+03 |
| 35 | -1.555977 | 1.473032 | 3.410280 | 0.3191350E+03 |
| 36 | -1.513058 | -1.562389 | -3.549564 | 0.3191785E+03 |
| 37 | -1.522819 | -3.434142 | -1.618801 | 0.3191364E+03 |
| 38 | -1.515100 | 3.447561 | 1.516068 | 0.3191633E+03 |
| 39 | 1.449778 | -3.438746 | 1.534113 | 0.3191494E+03 |
| 40 | 1.504559 | 3.408154 | -1.619813 | 0.3191291E+03 |
| 41 | -0.259114 | -3.625255 | 3.784722 | 0.3195209E+03 |
| 42 | 0.317239 | -3.720115 | -3.763873 | 0.3195172E+03 |
| 43 | -0.169334 | 3.616194 | -3.868614 | 0.3195309E+03 |
| 44 | 0.102689 | 3.715190 | 3.793931 | 0.3195290E+03 |
| 45 | 3.700305 | -3.805220 | -0.089943 | 0.3195306E+03 |
| 46 | 3.631696 | 3.793730 | 0.166462 | 0.3195258E+03 |
| 47 | -3.694780 | 3.803648 | -0.202552 | 0.3187908E+03 |
| 48 | -3.677287 | -3.780944 | 0.132303 | 0.3195212E+03 |
| 49 | -3.727032 | 0.164585 | -3.777339 | 0.3195290E+03 |
| 50 | -3.882799 | -0.216235 | 3.611341 | 0.3195218E+03 |
| 51 | 3.716823 | 0.284941 | 3.662483 | 0.3195198E+03 |
| 52 | 3.862393 | -0.269180 | -3.642892 | 0.3195231E+03 |
| 53 | -0.009246 | 0.003396 | -0.074757 | 0.1943313E+04 |
| 54 | -4.057365 | 4.210647 | 0.613556 | 0.4524696E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 55 | -1.656633 | -1.768493 | -0.593425 | 0.4702633E-01 | 0.1856328E+00 | 0.8662045E-01 | 0.2274365E+01 | 0.8313249E-02 | 0.4853033E-01 | -0.5065246E-01 | -0.2122134E-02 |
| 56 | -2.937759 | -2.027711 | -0.901834 | 0.1063064E+00 | 0.4111879E+00 | 0.5513942E+00 | 0.3997959E+01 | 0.2212799E-01 | 0.1370276E+00 | -0.1712583E+00 | -0.3423068E-01 |
| 57 | -0.782735 | -2.985038 | -2.048171 | 0.1091689E+00 | 0.4254901E+00 | 0.5884267E+00 | 0.4038515E+01 | 0.2782595E-01 | 0.1425128E+00 | -0.1786532E+00 | -0.3614032E-01 |
| 58 | -1.689463 | -0.621218 | -1.802984 | 0.4951097E-01 | 0.1984034E+00 | 0.9938543E-01 | 0.2318639E+01 | 0.9957355E-02 | 0.5223499E-01 | -0.5486911E-01 | -0.2634127E-02 |
| 62 | -2.739897 | -1.844719 | 0.478449 | 0.1034381E+00 | 0.4313700E+00 | 0.5597174E+00 | 0.3641085E+01 | 0.1243023E-01 | 0.1373390E+00 | -0.1668354E+00 | -0.2949646E-01 |
| 67 | -2.979981 | -0.937878 | -2.059351 | 0.1604522E+00 | 0.6138879E+00 | 0.1346368E+01 | 0.5318225E+01 | 0.6870003E-01 | 0.2383477E+00 | -0.3232235E+00 | -0.8487576E-01 |
| 70 | -3.338485 | -0.056764 | 3.047208 | 0.2379298E+00 | 0.8526682E+00 | 0.2998298E+01 | 0.7383253E+01 | 0.2182130E-02 | 0.4044224E+00 | -0.5956778E+00 | -0.1912554E+00 |
| 71 | -2.867317 | -0.552256 | 1.696293 | 0.1606012E+00 | 0.6627066E+00 | 0.1432597E+01 | 0.4934086E+01 | 0.3214272E-01 | 0.2466949E+00 | -0.3277132E+00 | -0.8101826E-01 |
| 73 | -2.091263 | 0.831238 | 2.909588 | 0.1048314E+00 | 0.4064700E+00 | 0.5346100E+00 | 0.3951270E+01 | 0.1170555E-01 | 0.1346647E+00 | -0.1677119E+00 | -0.3304720E-01 |
| 76 | -1.676909 | 1.693462 | 0.377449 | 0.8116934E-01 | 0.2988136E+00 | 0.2822685E+00 | 0.3509131E+01 | 0.2885989E-01 | 0.9349292E-01 | -0.1122824E+00 | -0.1878953E-01 |
| 89 | -0.102274 | -3.055483 | 3.243258 | 0.2363475E+00 | 0.8659840E+00 | 0.3004148E+01 | 0.7189328E+01 | 0.3458011E-02 | 0.4037408E+00 | -0.5909855E+00 | -0.1872448E+00 |
| 92 | -0.567799 | -2.701653 | 1.829195 | 0.1051932E+00 | 0.4366890E+00 | 0.5792946E+00 | 0.3699025E+01 | 0.1227515E-01 | 0.1400866E+00 | -0.1710010E+00 | -0.3091439E-01 |
| 94 | -2.698491 | 1.756768 | -0.647972 | 0.1874652E+00 | 0.7789089E+00 | 0.2011253E+01 | 0.5432433E+01 | 0.1820010E-01 | 0.3061253E+00 | -0.4175233E+00 | -0.1113980E+00 |
| 95 | 0.017132 | 3.041864 | -3.341188 | 0.2362087E+00 | 0.8739387E+00 | 0.3021299E+01 | 0.7116921E+01 | 0.3535216E-02 | 0.4048128E+00 | -0.5911410E+00 | -0.1863281E+00 |
| 96 | -0.017585 | 2.920397 | 0.008088 | 0.5610148E-02 | 0.2307900E-01 | 0.7315763E-03 | 0.5288753E+00 | 0.2976940E+01 | 0.4355080E-02 | -0.2940410E-02 | 0.1414670E-02 |
| 98 | -0.644267 | 1.752875 | 1.665155 | 0.3828500E-01 | 0.1530709E+00 | 0.5402782E-01 | 0.1957800E+01 | 0.2187931E-01 | 0.3799856E-01 | -0.3772941E-01 | 0.2691500E-03 |
| 102 | 0.847396 | -1.912556 | 3.023541 | 0.1562069E+00 | 0.6019529E+00 | 0.1278092E+01 | 0.5186617E+01 | 0.6651084E-01 | 0.2304130E+00 | -0.3103377E+00 | -0.7992472E-01 |
| 104 | 1.686713 | -1.717674 | 0.592592 | 0.4107203E-01 | 0.1612975E+00 | 0.6240563E-01 | 0.2088795E+01 | 0.7665958E-02 | 0.4092114E-01 | -0.4151790E-01 | -0.5967649E-03 |
| 105 | 0.644076 | -1.786871 | -2.789611 | 0.1597206E+00 | 0.6620056E+00 | 0.1423633E+01 | 0.4894253E+01 | 0.2381860E-01 | 0.2453352E+00 | -0.3251690E+00 | -0.7983381E-01 |
| 106 | 0.583956 | 1.639362 | -1.838008 | 0.5078521E-01 | 0.2017332E+00 | 0.1044528E+00 | 0.2379019E+01 | 0.3205379E-02 | 0.5361916E-01 | -0.5680502E-01 | -0.3185863E-02 |
| 108 | 1.979536 | -0.786209 | 2.948173 | 0.1103520E+00 | 0.4309421E+00 | 0.6042555E+00 | 0.4059705E+01 | 0.2808124E-01 | 0.1447194E+00 | -0.1817033E+00 | -0.3698389E-01 |
| 110 | 1.885599 | -0.557096 | -2.736249 | 0.1059222E+00 | 0.4345580E+00 | 0.5782254E+00 | 0.3760194E+01 | 0.1214573E-01 | 0.1405106E+00 | -0.1723817E+00 | -0.3187111E-01 |
| 111 | 1.674191 | -0.443798 | 1.679994 | 0.4755043E-01 | 0.1851124E+00 | 0.8776380E-01 | 0.2323281E+01 | 0.1067671E-01 | 0.4877158E-01 | -0.5126505E-01 | -0.2493471E-02 |
| 113 | 2.711360 | 1.839774 | 0.499905 | 0.1171613E+00 | 0.4810323E+00 | 0.7237176E+00 | 0.4018639E+01 | 0.8405725E-02 | 0.1607177E+00 | -0.2011773E+00 | -0.4045961E-01 |
| 114 | 2.934940 | 2.032266 | -0.866886 | 0.1007309E+00 | 0.3906226E+00 | 0.4911832E+00 | 0.3847044E+01 | 0.1374165E-01 | 0.1277180E+00 | -0.1577804E+00 | -0.3006239E-01 |
| 115 | 1.772490 | 0.626770 | 2.722220 | 0.1567689E+00 | 0.6595604E+00 | 0.1392368E+01 | 0.4762026E+01 | 0.2454424E-01 | 0.2407952E+00 | -0.3167004E+00 | -0.7590513E-01 |
| 116 | 3.314568 | -0.106978 | -3.081348 | 0.2367279E+00 | 0.8637682E+00 | 0.3003665E+01 | 0.7227114E+01 | 0.1050636E-02 | 0.4040677E+00 | -0.5921933E+00 | -0.1881256E+00 |
| 118 | 3.152108 | 0.152956 | 3.108897 | 0.2359871E+00 | 0.8650245E+00 | 0.2994206E+01 | 0.7179019E+01 | 0.4128359E-03 | 0.4029219E+00 | -0.5895876E+00 | -0.1866658E+00 |
| 121 | 2.922191 | 0.033792 | -0.097122 | 0.5501244E-02 | 0.2223043E-01 | 0.6737059E-03 | 0.5314147E+00 | 0.4562720E+01 | 0.4197303E-02 | -0.2837000E-02 | 0.1360303E-02 |
| 122 | 3.068738 | 0.851610 | -1.953174 | 0.1636298E+00 | 0.6296944E+00 | 0.1410070E+01 | 0.5356989E+01 | 0.7504665E-01 | 0.2455018E+00 | -0.3335800E+00 | -0.8807820E-01 |
| 123 | -1.841628 | 0.564012 | 1.575951 | 0.3806084E-01 | 0.1506961E+00 | 0.5270402E-01 | 0.1969284E+01 | 0.2835069E-01 | 0.3748116E-01 | -0.3728829E-01 | 0.1928640E-03 |
| 124 | -3.159577 | -0.049881 | -3.252828 | 0.2361257E+00 | 0.8727989E+00 | 0.3015263E+01 | 0.7122042E+01 | 0.2824302E-02 | 0.4044711E+00 | -0.5907424E+00 | -0.1862713E+00 |
| 125 | -3.077949 | 3.162902 | -0.092056 | 0.1523648E+00 | 0.5820443E+00 | 0.1226968E+01 | 0.5145939E+01 | 0.1377360E+00 | 0.2218059E+00 | -0.2981008E+00 | -0.7629484E-01 |
| 126 | -1.940997 | -3.037254 | -0.942167 | 0.1564568E+00 | 0.6019561E+00 | 0.1281050E+01 | 0.5200427E+01 | 0.6534358E-01 | 0.2307605E+00 | -0.3110320E+00 | -0.8027151E-01 |
| 127 | -1.754884 | -2.805789 | 0.516695 | 0.1611017E+00 | 0.6700237E+00 | 0.1455057E+01 | 0.4905573E+01 | 0.3179843E-01 | 0.2486227E+00 | -0.3297395E+00 | -0.8111678E-01 |
| 129 | -1.696923 | 2.731635 | -0.653430 | 0.1887781E+00 | 0.7824584E+00 | 0.2037822E+01 | 0.5471056E+01 | 0.2180397E-01 | 0.3087795E+00 | -0.4219444E+00 | -0.1131649E+00 |
| 131 | -0.929021 | 3.013115 | 2.006024 | 0.1634613E+00 | 0.6301108E+00 | 0.1412432E+01 | 0.5344261E+01 | 0.6580548E-01 | 0.2453300E+00 | -0.3331323E+00 | -0.8780229E-01 |
| 132 | -0.465070 | 2.699265 | -1.920176 | 0.7864418E-01 | 0.3213082E+00 | 0.3009061E+00 | 0.3096010E+01 | 0.2136133E-01 | 0.9500026E-01 | -0.1096735E+00 | -0.1467321E-01 |
| 134 | -0.953428 | 1.969042 | 3.003812 | 0.1618310E+00 | 0.6291354E+00 | 0.1387224E+01 | 0.5263873E+01 | 0.6902342E-01 | 0.2428429E+00 | -0.3284020E+00 | -0.8555908E-01 |
| 136 | -1.918751 | 2.948372 | 0.775260 | 0.1024108E+00 | 0.4034307E+00 | 0.5141228E+00 | 0.3829016E+01 | 0.2977171E-01 | 0.1316027E+00 | -0.1623478E+00 | -0.3074506E-01 |
| 138 | 0.186396 | -3.167143 | -3.198228 | 0.2357885E+00 | 0.8617789E+00 | 0.2981199E+01 | 0.7195954E+01 | 0.1278381E-02 | 0.4020182E+00 | -0.5885917E+00 | -0.1865735E+00 |
| 139 | 0.637008 | -2.792008 | -1.808472 | 0.1627918E+00 | 0.6786555E+00 | 0.1497672E+01 | 0.4928156E+01 | 0.2488225E-01 | 0.2524643E+00 | -0.3352647E+00 | -0.8280039E-01 |
| 140 | 0.895844 | 2.905744 | -2.131905 | 0.1230316E+00 | 0.4713936E+00 | 0.7561743E+00 | 0.4448947E+01 | 0.3179651E-01 | 0.1659492E+00 | -0.2140499E+00 | -0.4810076E-01 |
| 141 | 0.460467 | 2.773932 | 1.830895 | 0.1000312E+00 | 0.4137447E+00 | 0.5154137E+00 | 0.3590102E+01 | 0.1616646E-01 | 0.1308485E+00 | -0.1582608E+00 | -0.2741233E-01 |
| 143 | 1.787551 | 0.510254 | -1.698596 | 0.4562055E-01 | 0.1788796E+00 | 0.7999748E-01 | 0.2243813E+01 | 0.2259950E-01 | 0.4653711E-01 | -0.4835432E-01 | -0.1817214E-02 |
| 146 | 2.105444 | 0.798183 | -3.000885 | 0.9632097E-01 | 0.3775809E+00 | 0.4487691E+00 | 0.3693782E+01 | 0.1306166E-01 | 0.1210427E+00 | -0.1476902E+00 | -0.2664749E-01 |
| 147 | 2.982808 | -2.019855 | 0.926701 | 0.1600276E+00 | 0.6208970E+00 | 0.1357199E+01 | 0.5235023E+01 | 0.6118066E-01 | 0.2389166E+00 | -0.3226090E+00 | -0.8369235E-01 |
| 148 | 2.766220 | -1.870024 | -0.477775 | 0.1061165E+00 | 0.4473375E+00 | 0.5992997E+00 | 0.3663950E+01 | 0.1130156E-01 | 0.1428488E+00 | -0.1738633E+00 | -0.3101447E-01 |
| 149 | -3.974769 | 4.118111 | 0.433661 | 0.3303729E+00 | -0.1772267E+01 | 0.6338383E+01 | -0.6138910E+01 | 0.1997440E-03 | 0.1579467E+00 | -0.7589603E+00 | -0.6010136E+00 |
| 150 | -3.099343 | -3.245013 | -0.012952 | 0.2363705E+00 | 0.8658167E+00 | 0.3004482E+01 | 0.7191884E+01 | 0.3956886E-02 | 0.4037550E+00 | -0.5910558E+00 | -0.1873008E+00 |
| 151 | -0.445589 | -1.722299 | -1.756633 | 0.4759042E-01 | 0.1847241E+00 | 0.8748933E-01 | 0.2331429E+01 | 0.1514775E-01 | 0.4873197E-01 | -0.5128293E-01 | -0.2550955E-02 |
| 152 | -1.788209 | 0.450203 | -2.824052 | 0.1131506E+00 | 0.4742237E+00 | 0.6844973E+00 | 0.3846431E+01 | 0.1233563E-01 | 0.1550402E+00 | -0.1915244E+00 | -0.3648422E-01 |
| 153 | -0.430474 | 0.418260 | 0.281792 | 0.1309342E+00 | 0.6661046E+00 | 0.1382234E+01 | 0.3492684E+01 | 0.1841624E-01 | 0.2079546E+00 | -0.2493831E+00 | -0.4142848E-01 |
| 154 | 0.060367 | 0.025283 | -2.933153 | 0.5660074E-02 | 0.2272467E-01 | 0.7119810E-03 | 0.5451119E+00 | 0.2759641E+01 | 0.4303591E-02 | -0.2926014E-02 | 0.1377577E-02 |
| 156 | -0.498388 | 1.711044 | -2.864971 | 0.1508917E+00 | 0.6316079E+00 | 0.1269267E+01 | 0.4665961E+01 | 0.2292862E-01 | 0.2280621E+00 | -0.2982222E+00 | -0.7016009E-01 |
| 157 | 0.466941 | 1.825151 | 2.772267 | 0.1117096E+00 | 0.4682112E+00 | 0.6653507E+00 | 0.3813486E+01 | 0.1534067E-01 | 0.1524317E+00 | -0.1878107E+00 | -0.3537893E-01 |
| 158 | 0.795686 | -2.926487 | 2.036208 | 0.1065376E+00 | 0.4170108E+00 | 0.5606438E+00 | 0.3956436E+01 | 0.1891357E-01 | 0.1382467E+00 | -0.1722406E+00 | -0.3399396E-01 |
| 159 | 1.943847 | -3.025254 | 0.934615 | 0.1622154E+00 | 0.6306436E+00 | 0.1398847E+01 | 0.5272088E+01 | 0.6885637E-01 | 0.2436409E+00 | -0.3296210E+00 | -0.8598004E-01 |
| 160 | 1.807095 | -2.818537 | -0.488570 | 0.1067110E+00 | 0.4462720E+00 | 0.6015729E+00 | 0.3707051E+01 | 0.1094882E-01 | 0.1433101E+00 | -0.1750521E+00 | -0.3174205E-01 |
| 161 | 1.922126 | 3.014135 | -0.921555 | 0.1454170E+00 | 0.5611554E+00 | 0.1095862E+01 | 0.4938047E+01 | 0.6354722E-01 | 0.2089847E+00 | -0.2776806E+00 | -0.6869587E-01 |
| 162 | 2.841646 | -0.612164 | -1.747092 | 0.1612978E+00 | 0.6748151E+00 | 0.1469038E+01 | 0.4880629E+01 | 0.2927781E-01 | 0.2496993E+00 | -0.3306948E+00 | -0.8099549E-01 |
| 163 | 2.961983 | -0.805153 | 1.961709 | 0.1094226E+00 | 0.4320392E+00 | 0.6001317E+00 | 0.3992715E+01 | 0.2316134E-01 | 0.1438819E+00 | -0.1797541E+00 | -0.3587212E-01 |
| 164 | 0.367815 | -0.368893 | 0.350552 | 0.1428871E+00 | 0.7676386E+00 | 0.1769590E+01 | 0.3505727E+01 | 0.5724775E-02 | 0.2400702E+00 | -0.2882308E+00 | -0.4816058E-01 |
| 165 | 1.656330 | 1.751714 | -0.564893 | 0.4831906E-01 | 0.1899419E+00 | 0.9192264E-01 | 0.2325537E+01 | 0.1353146E-01 | 0.5006185E-01 | -0.5263823E-01 | -0.2576380E-02 |
| 166 | -3.086600 | 0.902590 | 1.916734 | 0.1646173E+00 | 0.6317601E+00 | 0.1426135E+01 | 0.5393286E+01 | 0.7066555E-01 | 0.2472627E+00 | -0.3365853E+00 | -0.8932262E-01 |
| 168 | -2.924144 | 1.982423 | 0.767813 | 0.9918929E-01 | 0.3906358E+00 | 0.4780309E+00 | 0.3749291E+01 | 0.3107338E-01 | 0.1261313E+00 | -0.1546036E+00 | -0.2847231E-01 |
| 169 | -1.918471 | -0.519767 | 2.688645 | 0.1060149E+00 | 0.4428858E+00 | 0.5929212E+00 | 0.3694876E+01 | 0.1944197E-01 | 0.1419980E+00 | -0.1732745E+00 | -0.3127651E-01 |
| 170 | -2.752066 | 0.468000 | -1.875436 | 0.7974906E-01 | 0.3287694E+00 | 0.3141539E+00 | 0.3096927E+01 | 0.1644444E-01 | 0.9721886E-01 | -0.1122454E+00 | -0.1502651E-01 |
| 171 | 0.483817 | -1.623223 | 1.750922 | 0.4631850E-01 | 0.1821203E+00 | 0.8341483E-01 | 0.2260367E+01 | 0.1118097E-01 | 0.4750583E-01 | -0.4948159E-01 | -0.1975753E-02 |
| 172 | 0.965150 | 1.884186 | -3.151563 | 0.1728434E+00 | 0.6610248E+00 | 0.1584483E+01 | 0.5590922E+01 | 0.7701663E-01 | 0.2641599E+00 | -0.3630636E+00 | -0.9890369E-01 |
| 174 | 3.063505 | 3.246283 | 0.027135 | 0.2366161E+00 | 0.8679965E+00 | 0.3014779E+01 | 0.7186252E+01 | 0.4337073E-02 | 0.4045678E+00 | -0.5921365E+00 | -0.1875687E+00 |
| 175 | -0.776127 | -2.013130 | -3.050353 | 0.9402404E-01 | 0.3702866E+00 | 0.4270307E+00 | 0.3618040E+01 | 0.1415564E-01 | 0.1175358E+00 | -0.1424999E+00 | -0.2496410E-01 |
| 176 | -0.611824 | -1.714217 | 2.789830 | 0.1621880E+00 | 0.6777063E+00 | 0.1485156E+01 | 0.4904589E+01 | 0.3494832E-01 | 0.2514457E+00 | -0.3334648E+00 | -0.8201910E-01 |
| 177 | -0.072095 | 3.174477 | 3.231334 | 0.2384582E+00 | 0.8564544E+00 | 0.3017512E+01 | 0.7377841E+01 | 0.8339722E-03 | 0.4060251E+00 | -0.5979365E+00 | -0.1919115E+00 |
| 178 | -0.391635 | -0.399865 | -0.467179 | 0.1415274E+00 | 0.7610484E+00 | 0.1743800E+01 | 0.3480181E+01 | 0.2332978E-02 | 0.2371992E+00 | -0.2841363E+00 | -0.4693707E-01 |
| 179 | -1.968597 | -0.968167 | -3.114398 | 0.1740309E+00 | 0.6643588E+00 | 0.1606883E+01 | 0.5626708E+01 | 0.7012136E-01 | 0.2664828E+00 | -0.3668760E+00 | -0.1003931E+00 |
| 180 | 3.154635 | -3.242958 | 0.073145 | 0.2377431E+00 | 0.8636448E+00 | 0.3022564E+01 | 0.7279886E+01 | 0.1152693E-02 | 0.4059090E+00 | -0.5959067E+00 | -0.1899978E+00 |
| 181 | 0.389588 | 0.396030 | -0.462543 | 0.1409363E+00 | 0.7549983E+00 | 0.1720188E+01 | 0.3483684E+01 | 0.3221902E-02 | 0.2354237E+00 | -0.2820978E+00 | -0.4667411E-01 |
| 182 | 1.725416 | 2.805852 | 0.553248 | 0.1622884E+00 | 0.6848611E+00 | 0.1493430E+01 | 0.4858361E+01 | 0.3554648E-01 | 0.2527811E+00 | -0.3343470E+00 | -0.8156585E-01 |
| 183 | 2.754933 | 0.614735 | 1.725080 | 0.1526170E+00 | 0.6356679E+00 | 0.1298877E+01 | 0.4724845E+01 | 0.2337677E-01 | 0.2310877E+00 | -0.3032584E+00 | -0.7217069E-01 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 59 | 1.022272 | 1.135473 | 1.069447 | 0.4812720E-02 | 0.1857930E-01 | 0.1269341E-03 | 0.5088247E+00 | -0.3228262E+00 | 0.3490450E-02 | -0.2336075E-02 | 0.1154375E-02 |
| 65 | -2.366209 | -0.096583 | -0.158786 | 0.4671828E-02 | 0.1966145E-01 | 0.1839753E-03 | 0.4575890E+00 | -0.5571744E+00 | 0.3651778E-02 | -0.2388193E-02 | 0.1263585E-02 |
| 66 | -1.138874 | -1.056808 | 1.059251 | 0.4663542E-02 | 0.1811727E-01 | 0.1174103E-03 | 0.4951234E+00 | -0.1352381E+00 | 0.3393307E-02 | -0.2257296E-02 | 0.1136011E-02 |
| 69 | 1.139464 | -1.131207 | -1.086145 | 0.4882727E-02 | 0.1880212E-01 | 0.1267034E-03 | 0.5150432E+00 | -0.1954417E+00 | 0.3537184E-02 | -0.2373836E-02 | 0.1163348E-02 |
| 82 | -1.088585 | 1.068082 | -1.202413 | 0.5333597E-02 | 0.2098396E-01 | 0.1638816E-03 | 0.5346786E+00 | -0.4500595E+00 | 0.3964813E-02 | -0.2683636E-02 | 0.1281177E-02 |
| 87 | -0.153296 | 0.145336 | 2.268039 | 0.4302141E-02 | 0.1762408E-01 | 0.1373093E-03 | 0.4449533E+00 | -0.3534491E+00 | 0.3264092E-02 | -0.2122165E-02 | 0.1141928E-02 |
| 103 | 1.908044 | -1.917343 | 1.946772 | 0.1214254E-01 | 0.5343028E-01 | 0.1368608E-02 | 0.8273226E+00 | -0.9156959E+00 | 0.1074688E-01 | -0.8136197E-02 | 0.2610687E-02 |
| 119 | 2.315620 | -0.032068 | -0.032915 | 0.4661384E-02 | 0.1913554E-01 | 0.1699062E-03 | 0.4684149E+00 | -0.3318240E+00 | 0.3562730E-02 | -0.2341576E-02 | 0.1221154E-02 |
| 133 | 0.050385 | 2.345865 | -0.069669 | 0.4843205E-02 | 0.2046118E-01 | 0.1990897E-03 | 0.4669143E+00 | -0.3077420E+00 | 0.3808265E-02 | -0.2501234E-02 | 0.1307031E-02 |
| 137 | 0.050309 | -2.337669 | 0.011861 | 0.4532699E-02 | 0.1858405E-01 | 0.1623597E-03 | 0.4603284E+00 | -0.4182925E+00 | 0.3453789E-02 | -0.2261567E-02 | 0.1192222E-02 |
| 155 | 0.022674 | -0.017130 | -2.377958 | 0.4975507E-02 | 0.2056567E-01 | 0.2057003E-03 | 0.4858839E+00 | -0.2923131E+00 | 0.3843967E-02 | -0.2546517E-02 | 0.1297451E-02 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 60 | -2.970653 | -0.219395 | -0.290364 | 0.5291977E-02 | 0.2223427E-01 | 0.4640575E-03 | 0.4980659E+00 | -0.1684847E+01 | 0.4167135E-02 | -0.2775701E-02 | 0.1391434E-02 |
| 61 | -1.069666 | -1.386936 | -2.269398 | 0.2537969E-01 | 0.9437765E-01 | 0.1131642E-01 | 0.1600373E+01 | -0.2795228E+01 | 0.2202292E-01 | -0.2045142E-01 | 0.1571495E-02 |
| 63 | -1.777673 | -1.729310 | 1.700172 | 0.1138096E-01 | 0.5606092E-01 | 0.2103677E-02 | 0.7078113E+00 | -0.1246070E+01 | 0.1099684E-01 | -0.7978456E-02 | 0.3018387E-02 |
| 64 | -2.155182 | -1.381994 | -1.165815 | 0.2683397E-01 | 0.1035709E+00 | 0.1407846E-01 | 0.1600235E+01 | -0.3243980E+01 | 0.2416755E-01 | -0.2244238E-01 | 0.1725168E-02 |
| 68 | -1.719513 | -0.514262 | 0.420527 | 0.8293453E-02 | 0.3258031E-01 | 0.8370942E-03 | 0.7187044E+00 | -0.1434141E+01 | 0.6405702E-02 | -0.4666327E-02 | 0.1739375E-02 |
| 72 | -1.415856 | 1.125818 | 2.076802 | 0.2290801E-01 | 0.8553957E-01 | 0.9774730E-02 | 0.1488532E+01 | -0.3539241E+01 | 0.1956194E-01 | -0.1773900E-01 | 0.1822947E-02 |
| 74 | -1.707451 | 1.728442 | -1.779631 | 0.1194688E-01 | 0.5796085E-01 | 0.2379920E-02 | 0.7422826E+00 | -0.1324893E+01 | 0.1145278E-01 | -0.8415348E-02 | 0.3037432E-02 |
| 75 | -1.693470 | 0.449075 | -0.680952 | 0.9133566E-02 | 0.3716778E-01 | 0.1091678E-02 | 0.7399128E+00 | -0.1435708E+01 | 0.7340501E-02 | -0.5389058E-02 | 0.1951443E-02 |
| 77 | 0.203513 | 2.922734 | -0.229302 | 0.5522703E-02 | 0.2313029E-01 | 0.5753119E-03 | 0.5140653E+00 | -0.2311306E+01 | 0.4350485E-02 | -0.2918397E-02 | 0.1432088E-02 |
| 78 | -0.458579 | 1.690892 | -0.647754 | 0.9540656E-02 | 0.3886760E-01 | 0.1178055E-02 | 0.7608911E+00 | -0.1421737E+01 | 0.7710184E-02 | -0.5703468E-02 | 0.2006716E-02 |
| 79 | -1.091275 | 2.173401 | 1.339832 | 0.2788240E-01 | 0.1092206E+00 | 0.1472000E-01 | 0.1617554E+01 | -0.2629991E+01 | 0.2556469E-01 | -0.2382424E-01 | 0.1740458E-02 |
| 80 | -0.636982 | -0.420087 | 1.625463 | 0.7857743E-02 | 0.3089477E-01 | 0.7462288E-03 | 0.6927202E+00 | -0.1423937E+01 | 0.6040855E-02 | -0.4358017E-02 | 0.1682838E-02 |
| 81 | -0.506715 | 0.491062 | -1.724106 | 0.9312820E-02 | 0.3734773E-01 | 0.1108364E-02 | 0.7605907E+00 | -0.1442404E+01 | 0.7408218E-02 | -0.5479505E-02 | 0.1928713E-02 |
| 83 | 0.547753 | -0.512778 | -1.723400 | 0.9118024E-02 | 0.3602793E-01 | 0.1022145E-02 | 0.7611585E+00 | -0.1432558E+01 | 0.7147278E-02 | -0.5287574E-02 | 0.1859704E-02 |
| 84 | -0.203014 | -0.234683 | -2.907668 | 0.5533567E-02 | 0.2291159E-01 | 0.5285356E-03 | 0.5206747E+00 | -0.1942225E+01 | 0.4315661E-02 | -0.2903423E-02 | 0.1412238E-02 |
| 85 | 2.182074 | 1.357100 | -1.141596 | 0.2666502E-01 | 0.1030766E+00 | 0.1431281E-01 | 0.1591071E+01 | -0.3649034E+01 | 0.2401286E-01 | -0.2225657E-01 | 0.1756292E-02 |
| 86 | 1.121179 | -2.142549 | 1.304169 | 0.2490186E-01 | 0.9500442E-01 | 0.1246016E-01 | 0.1540242E+01 | -0.4367223E+01 | 0.2193115E-01 | -0.2011119E-01 | 0.1819960E-02 |
| 88 | -0.192577 | 0.186131 | 2.907701 | 0.5114366E-02 | 0.2100654E-01 | 0.4884850E-03 | 0.4980180E+00 | -0.2461085E+01 | 0.3936991E-02 | -0.2622348E-02 | 0.1314643E-02 |
| 90 | 0.404028 | 0.638983 | 1.626881 | 0.7860472E-02 | 0.3087029E-01 | 0.7444583E-03 | 0.6936709E+00 | -0.1423027E+01 | 0.6037291E-02 | -0.4357009E-02 | 0.1680282E-02 |
| 91 | 0.189638 | -2.946141 | 0.172563 | 0.5206695E-02 | 0.2154605E-01 | 0.4797488E-03 | 0.5002446E+00 | -0.2034146E+01 | 0.4040104E-02 | -0.2693696E-02 | 0.1346409E-02 |
| 93 | 1.290638 | -1.081358 | 2.168526 | 0.2665330E-01 | 0.1034420E+00 | 0.1470662E-01 | 0.1584290E+01 | -0.4205799E+01 | 0.2406875E-01 | -0.2227701E-01 | 0.1791743E-02 |
| 97 | 0.198607 | 0.155182 | -2.928937 | 0.5638860E-02 | 0.2304756E-01 | 0.6057343E-03 | 0.5341220E+00 | -0.3186214E+01 | 0.4354185E-02 | -0.2946480E-02 | 0.1407705E-02 |
| 99 | 1.763048 | -1.775097 | -1.756247 | 0.1179246E-01 | 0.5786257E-01 | 0.2285328E-02 | 0.7275943E+00 | -0.1285486E+01 | 0.1139795E-01 | -0.8330254E-02 | 0.3067695E-02 |
| 100 | 0.565337 | -1.699797 | -0.518541 | 0.8242032E-02 | 0.3201709E-01 | 0.8144077E-03 | 0.7238054E+00 | -0.1441900E+01 | 0.6301770E-02 | -0.4599269E-02 | 0.1702501E-02 |
| 101 | 1.954561 | -1.966818 | 1.993220 | 0.1214949E-01 | 0.5408430E-01 | 0.1592657E-02 | 0.8180981E+00 | -0.1069243E+01 | 0.1085764E-01 | -0.8194213E-02 | 0.2663430E-02 |
| 107 | 2.143458 | -1.167341 | 1.260962 | 0.2528839E-01 | 0.9706629E-01 | 0.1323298E-01 | 0.1546725E+01 | -0.4996289E+01 | 0.2243334E-01 | -0.2060010E-01 | 0.1833236E-02 |
| 109 | 1.686048 | -0.546441 | -0.532374 | 0.8253394E-02 | 0.3219528E-01 | 0.8278486E-03 | 0.7214538E+00 | -0.1447742E+01 | 0.6333689E-02 | -0.4618557E-02 | 0.1715131E-02 |
| 112 | 1.668448 | 0.540614 | 0.464501 | 0.8858532E-02 | 0.3496776E-01 | 0.9463795E-03 | 0.7473917E+00 | -0.1414038E+01 | 0.6916903E-02 | -0.5091865E-02 | 0.1825038E-02 |
| 117 | 2.910232 | -0.235416 | 0.175233 | 0.5375036E-02 | 0.2243725E-01 | 0.5197100E-03 | 0.5065384E+00 | -0.2045568E+01 | 0.4213098E-02 | -0.2816882E-02 | 0.1396216E-02 |
| 120 | 2.919896 | 0.115948 | -0.177478 | 0.5496381E-02 | 0.2249442E-01 | 0.6146195E-03 | 0.5244045E+00 | -0.5055349E+01 | 0.4240578E-02 | -0.2857550E-02 | 0.1383028E-02 |
| 128 | -1.083093 | -2.195245 | -1.406106 | 0.2724169E-01 | 0.1056494E+00 | 0.1527919E-01 | 0.1608679E+01 | -0.4042918E+01 | 0.2468974E-01 | -0.2296712E-01 | 0.1722619E-02 |
| 130 | -0.151843 | 2.898212 | 0.149247 | 0.5587812E-02 | 0.2348551E-01 | 0.6239896E-03 | 0.5162770E+00 | -0.3130491E+01 | 0.4419462E-02 | -0.2967545E-02 | 0.1451917E-02 |
| 135 | 0.473612 | 1.707518 | 0.467769 | 0.8362143E-02 | 0.3273363E-01 | 0.8501803E-03 | 0.7252398E+00 | -0.1440970E+01 | 0.6444760E-02 | -0.4706113E-02 | 0.1738647E-02 |
| 142 | -0.525763 | -1.675883 | 0.486944 | 0.8595840E-02 | 0.3396086E-01 | 0.9066798E-03 | 0.7318941E+00 | -0.1430853E+01 | 0.6695801E-02 | -0.4901385E-02 | 0.1794416E-02 |
| 144 | 1.424453 | 1.061049 | -2.247850 | 0.2507539E-01 | 0.9253911E-01 | 0.1068202E-01 | 0.1599683E+01 | -0.2636940E+01 | 0.2159124E-01 | -0.2004770E-01 | 0.1543539E-02 |
| 145 | 1.737951 | 1.751392 | 1.702319 | 0.1192969E-01 | 0.5876381E-01 | 0.2344981E-02 | 0.7303854E+00 | -0.1278588E+01 | 0.1158231E-01 | -0.8473670E-02 | 0.3108642E-02 |
| 167 | -2.211752 | 1.080288 | 1.299468 | 0.2792335E-01 | 0.1089947E+00 | 0.1478838E-01 | 0.1624876E+01 | -0.2708119E+01 | 0.2554507E-01 | -0.2384147E-01 | 0.1703606E-02 |
| 173 | 1.193450 | 2.160932 | -1.341205 | 0.2816633E-01 | 0.1118184E+00 | 0.1795488E-01 | 0.1606881E+01 | -0.6386230E+01 | 0.2612302E-01 | -0.2429144E-01 | 0.1831579E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 171 | 1 | 13 | 2.395862 | 2.396612 | 27 |
| 2 | 176 | 1 | 24 | 1.856652 | 1.857252 | 22 |
| 3 | 92 | 1 | 26 | 2.031308 | 2.031750 | 24 |
| 4 | 102 | 1 | 33 | 1.885177 | 1.885799 | 25 |
| 5 | 158 | 1 | 39 | 2.038103 | 2.038860 | 24 |
| 6 | 89 | 1 | 41 | 1.722282 | 1.722303 | 23 |
| 7 | 151 | 2 | 14 | 2.387235 | 2.387847 | 27 |
| 8 | 105 | 2 | 21 | 1.864928 | 1.865463 | 25 |
| 9 | 139 | 2 | 28 | 1.856418 | 1.856866 | 23 |
| 10 | 175 | 2 | 36 | 2.088358 | 2.089150 | 25 |
| 11 | 57 | 2 | 37 | 2.030378 | 2.031122 | 24 |
| 12 | 138 | 2 | 42 | 1.723485 | 1.723502 | 21 |
| 13 | 106 | 3 | 15 | 2.356427 | 2.357220 | 27 |
| 14 | 156 | 3 | 23 | 1.884751 | 1.885316 | 27 |
| 15 | 132 | 3 | 25 | 2.149395 | 2.149903 | 25 |
| 16 | 172 | 3 | 34 | 1.844402 | 1.844881 | 23 |
| 17 | 140 | 3 | 40 | 1.982628 | 1.983443 | 23 |
| 18 | 95 | 3 | 43 | 1.722244 | 1.722281 | 24 |
| 19 | 98 | 4 | 16 | 2.476178 | 2.476677 | 31 |
| 20 | 157 | 4 | 22 | 2.005317 | 2.006156 | 27 |
| 21 | 141 | 4 | 27 | 2.051542 | 2.052070 | 25 |
| 22 | 134 | 4 | 35 | 1.868910 | 1.869540 | 24 |
| 23 | 131 | 4 | 38 | 1.867089 | 1.867591 | 23 |
| 24 | 177 | 4 | 44 | 1.719094 | 1.719113 | 20 |
| 25 | 104 | 5 | 13 | 2.447929 | 2.448653 | 27 |
| 26 | 148 | 5 | 18 | 2.025413 | 2.025943 | 25 |
| 27 | 160 | 5 | 28 | 2.023608 | 2.024248 | 24 |
| 28 | 147 | 5 | 29 | 1.874619 | 1.875224 | 24 |
| 29 | 159 | 5 | 39 | 1.868774 | 1.869401 | 23 |
| 30 | 180 | 5 | 45 | 1.720039 | 1.720058 | 20 |
| 31 | 165 | 6 | 15 | 2.378947 | 2.379695 | 27 |
| 32 | 113 | 6 | 20 | 1.988825 | 1.989444 | 24 |
| 33 | 182 | 6 | 27 | 1.855971 | 1.856474 | 23 |
| 34 | 114 | 6 | 31 | 2.062995 | 2.063729 | 25 |
| 35 | 161 | 6 | 40 | 1.913675 | 1.914463 | 24 |
| 36 | 174 | 6 | 46 | 1.721875 | 1.721894 | 23 |
| 37 | 76 | 7 | 16 | 2.160031 | 2.160593 | 25 |
| 38 | 94 | 7 | 19 | 1.802897 | 1.803588 | 23 |
| 39 | 129 | 7 | 25 | 1.800519 | 1.801171 | 23 |
| 40 | 168 | 7 | 32 | 2.072519 | 2.073233 | 25 |
| 41 | 136 | 7 | 38 | 2.058572 | 2.059394 | 25 |
| 42 | 125 | 7 | 47 | 1.893583 | 1.895782 | 26 |
| 43 | 55 | 8 | 14 | 2.389721 | 2.390487 | 27 |
| 44 | 62 | 8 | 17 | 2.037542 | 2.037984 | 24 |
| 45 | 127 | 8 | 26 | 1.859971 | 1.860600 | 23 |
| 46 | 56 | 8 | 30 | 2.040691 | 2.041470 | 25 |
| 47 | 126 | 8 | 37 | 1.884851 | 1.885462 | 23 |
| 48 | 150 | 8 | 48 | 1.722278 | 1.722296 | 22 |
| 49 | 58 | 9 | 14 | 2.365661 | 2.366582 | 27 |
| 50 | 170 | 9 | 19 | 2.142589 | 2.143131 | 25 |
| 51 | 152 | 9 | 23 | 2.000278 | 2.001019 | 24 |
| 52 | 67 | 9 | 30 | 1.874795 | 1.875464 | 23 |
| 53 | 179 | 9 | 36 | 1.842096 | 1.842533 | 22 |
| 54 | 124 | 9 | 49 | 1.722312 | 1.722346 | 23 |
| 55 | 123 | 10 | 16 | 2.480481 | 2.480903 | 29 |
| 56 | 71 | 10 | 17 | 1.861706 | 1.862322 | 24 |
| 57 | 169 | 10 | 24 | 2.027620 | 2.028084 | 25 |
| 58 | 166 | 10 | 32 | 1.864715 | 1.865185 | 23 |
| 59 | 73 | 10 | 35 | 2.044783 | 2.045564 | 25 |
| 60 | 70 | 10 | 50 | 1.720109 | 1.720127 | 22 |
| 61 | 111 | 11 | 13 | 2.386580 | 2.387244 | 27 |
| 62 | 183 | 11 | 20 | 1.882107 | 1.882645 | 23 |
| 63 | 115 | 11 | 22 | 1.870680 | 1.871160 | 25 |
| 64 | 163 | 11 | 29 | 2.026762 | 2.027559 | 24 |
| 65 | 108 | 11 | 33 | 2.025355 | 2.026068 | 25 |
| 66 | 118 | 11 | 51 | 1.723018 | 1.723033 | 25 |
| 67 | 143 | 12 | 15 | 2.403672 | 2.404260 | 27 |
| 68 | 162 | 12 | 18 | 1.858517 | 1.859000 | 24 |
| 69 | 110 | 12 | 21 | 2.029444 | 2.030020 | 24 |
| 70 | 122 | 12 | 31 | 1.866495 | 1.867168 | 27 |
| 71 | 146 | 12 | 34 | 2.078520 | 2.079279 | 25 |
| 72 | 116 | 12 | 52 | 1.721785 | 1.721810 | 26 |
| 73 | 164 | 13 | 53 | 1.641572 | 1.641582 | 20 |
| 74 | 178 | 14 | 53 | 1.644687 | 1.644689 | 20 |
| 75 | 181 | 15 | 53 | 1.646524 | 1.646529 | 20 |
| 76 | 153 | 16 | 53 | 1.675390 | 1.675553 | 23 |
| 77 | 121 | 18 | 20 | 3.245431 | 3.259027 | 35 |
| 78 | 154 | 21 | 23 | 3.239070 | 3.248606 | 35 |
| 79 | 96 | 25 | 27 | 3.224297 | 3.233629 | 35 |
| 80 | 149 | 47 | 54 | 0.981402 | 0.981603 | 20 |
Timing
| Factor | |
|---|---|
| Cpu | 58902.28 |
| System | 482.58 |
| Elapsed | 60848.83 |
Report data
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