GENERAL INFO
| Title: | /PMoW P01Mo04W07O39-0H-iso-25643522 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115159 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | Mo4O39PW7 |
| 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 | 0.58 |
| System | 0.04 |
| Elapsed | 0.66 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.74 |
| System | 0.03 |
| Elapsed | 0.81 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.46 |
| System | 0.02 |
| Elapsed | 0.51 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.33 |
| System | 0.04 |
| Elapsed | 1.41 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -360.1884 | eV |
| Kinetic Energy | 401.6694 | eV |
| Coulomb (Steric+OrbInt) Energy | -50.1952 | eV |
| XC Energy | -385.1307 | eV |
| Solvation | -58.5230 | eV |
| Total Bonding Energy | -452.3679 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000072493 |
| Orthogonalized Fragments: | 0.00046167374394 |
| SCF: | 0.00028765941140 |
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 |
|---|---|---|---|
| 1.68504822 | 2.14555839 | 1.30126439 | 3.02259778 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -23.58720927 | -6.62389779 | -5.04342378 | 15.14916640 | 3.63397266 | 8.43804287 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 3.639148 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 49.108 | 41.354 | 226.069 | 316.531 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 120.082 | 121.860 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 212.001 | 217.963 | |
| G (kJ.mol-1 // kcal.mol-1) | -43529.4 // -10403.8 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| Mo | 0.105834 | -0.002707 | 3.574861 |
| Mo | -0.109157 | 3.623245 | -0.009631 |
| Mo | -2.562946 | 1.842309 | 1.752897 |
| Mo | 2.521668 | -1.868744 | -1.858759 |
| P | -0.075292 | -0.070293 | -0.007807 |
| W | 0.111515 | 0.012155 | -3.544361 |
| W | 2.518950 | -1.839147 | 1.820379 |
| W | 2.594350 | 1.738908 | -1.871339 |
| W | -2.566766 | 1.827026 | -1.700101 |
| W | -2.494438 | -2.052336 | 1.697961 |
| W | -2.487876 | -2.050392 | -1.718149 |
| W | 2.569125 | 1.749997 | 1.879139 |
| O | 0.867008 | -0.071809 | 1.246815 |
| O | -1.011444 | -1.311544 | 0.000303 |
| O | 0.844590 | -0.071685 | -1.281826 |
| O | -0.917969 | 1.255610 | -0.007434 |
| O | -3.026802 | 0.090724 | 1.623760 |
| O | 3.080950 | -1.598351 | -0.007615 |
| O | -3.023657 | 0.063750 | -1.603636 |
| O | 3.070381 | 1.740696 | 0.004979 |
| O | 1.379345 | -3.130883 | -1.496950 |
| O | 1.163580 | 2.964506 | 1.310750 |
| O | -1.153447 | -1.296549 | -2.938549 |
| O | -1.146254 | 1.370988 | 2.979959 |
| O | -1.146924 | 1.350456 | -2.948083 |
| O | -1.175470 | -1.276740 | 2.928871 |
| O | 1.168294 | 2.954475 | -1.304728 |
| O | 1.374327 | -3.125129 | 1.495183 |
| O | 3.384309 | 0.097499 | 2.118155 |
| O | -3.421740 | -2.153083 | -0.004650 |
| O | 3.408783 | 0.102441 | -2.118753 |
| O | -3.394146 | 2.245789 | 0.001742 |
| O | 1.475485 | 1.392635 | 3.449622 |
| O | 1.536936 | -1.281252 | -3.490800 |
| O | -1.465779 | 3.495305 | 1.332886 |
| O | -1.776808 | -3.654941 | -1.659098 |
| O | -1.787175 | -3.657368 | 1.680062 |
| O | -1.473245 | 3.481356 | -1.351321 |
| O | 1.534279 | -1.280574 | 3.469697 |
| O | 1.482385 | 1.392035 | -3.440564 |
| O | -0.202317 | -0.004538 | 5.283769 |
| O | 3.888156 | -2.716275 | -2.551580 |
| O | -0.195409 | 0.022101 | -5.263790 |
| O | 0.224641 | 5.332025 | -0.017364 |
| O | 3.889827 | -2.684893 | 2.528369 |
| O | 3.760148 | 2.859287 | -2.535078 |
| O | -3.756056 | 2.509484 | -2.791836 |
| O | -3.865080 | -2.283002 | 2.777621 |
| O | -3.847375 | -2.307823 | -2.805075 |
| O | -3.752338 | 2.539693 | 2.821732 |
| O | 3.740242 | 2.860362 | 2.549363 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 51 |
| 3,-1 | 73 |
| 3,+1 | 35 |
| 3,+3 | 12 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 0.105834 | -0.002707 | 3.574861 | 0.1240649E+06 |
| 2 | -0.109157 | 3.623245 | -0.009631 | 0.1240651E+06 |
| 3 | -2.562946 | 1.842309 | 1.752897 | 0.1240650E+06 |
| 4 | 2.521668 | -1.868744 | -1.858759 | 0.1240649E+06 |
| 5 | -0.075292 | -0.070293 | -0.007807 | 0.2439571E+04 |
| 6 | 0.111515 | 0.012155 | -3.544361 | 0.4361414E+07 |
| 7 | 2.518950 | -1.839147 | 1.820379 | 0.4361415E+07 |
| 8 | 2.594350 | 1.738908 | -1.871339 | 0.4361415E+07 |
| 9 | -2.566766 | 1.827026 | -1.700101 | 0.4361414E+07 |
| 10 | -2.494438 | -2.052336 | 1.697961 | 0.4361415E+07 |
| 11 | -2.487876 | -2.050392 | -1.718149 | 0.4361415E+07 |
| 12 | 2.569125 | 1.749997 | 1.879139 | 0.4361415E+07 |
| 13 | 0.867008 | -0.071809 | 1.246815 | 0.3187948E+03 |
| 14 | -1.011444 | -1.311544 | 0.000303 | 0.3187703E+03 |
| 15 | 0.844590 | -0.071685 | -1.281826 | 0.3187874E+03 |
| 16 | -0.917969 | 1.255610 | -0.007434 | 0.3187838E+03 |
| 17 | -3.026802 | 0.090724 | 1.623760 | 0.3191364E+03 |
| 18 | 3.080950 | -1.598351 | -0.007615 | 0.3188841E+03 |
| 19 | -3.023657 | 0.063750 | -1.603636 | 0.3190049E+03 |
| 20 | 3.070381 | 1.740696 | 0.004979 | 0.3188484E+03 |
| 21 | 1.379345 | -3.130883 | -1.496950 | 0.3194756E+03 |
| 22 | 1.163580 | 2.964506 | 1.310750 | 0.3189360E+03 |
| 23 | -1.153447 | -1.296549 | -2.938549 | 0.3188279E+03 |
| 24 | -1.146254 | 1.370988 | 2.979959 | 0.3190006E+03 |
| 25 | -1.146924 | 1.350456 | -2.948083 | 0.3188635E+03 |
| 26 | -1.175470 | -1.276740 | 2.928871 | 0.3189100E+03 |
| 27 | 1.168294 | 2.954475 | -1.304728 | 0.3189407E+03 |
| 28 | 1.374327 | -3.125129 | 1.495183 | 0.3193286E+03 |
| 29 | 3.384309 | 0.097499 | 2.118155 | 0.3190061E+03 |
| 30 | -3.421740 | -2.153083 | -0.004650 | 0.3188830E+03 |
| 31 | 3.408783 | 0.102441 | -2.118753 | 0.3190455E+03 |
| 32 | -3.394146 | 2.245789 | 0.001742 | 0.3189843E+03 |
| 33 | 1.475485 | 1.392635 | 3.449622 | 0.3189846E+03 |
| 34 | 1.536936 | -1.281252 | -3.490800 | 0.3189695E+03 |
| 35 | -1.465779 | 3.495305 | 1.332886 | 0.3190699E+03 |
| 36 | -1.776808 | -3.654941 | -1.659098 | 0.3192626E+03 |
| 37 | -1.787175 | -3.657368 | 1.680062 | 0.3192704E+03 |
| 38 | -1.473245 | 3.481356 | -1.351321 | 0.3190170E+03 |
| 39 | 1.534279 | -1.280574 | 3.469697 | 0.3189991E+03 |
| 40 | 1.482385 | 1.392035 | -3.440564 | 0.3189188E+03 |
| 41 | -0.202317 | -0.004538 | 5.283769 | 0.3194159E+03 |
| 42 | 3.888156 | -2.716275 | -2.551580 | 0.3193524E+03 |
| 43 | -0.195409 | 0.022101 | -5.263790 | 0.3192795E+03 |
| 44 | 0.224641 | 5.332025 | -0.017364 | 0.3193854E+03 |
| 45 | 3.889827 | -2.684893 | 2.528369 | 0.3192232E+03 |
| 46 | 3.760148 | 2.859287 | -2.535078 | 0.3192648E+03 |
| 47 | -3.756056 | 2.509484 | -2.791836 | 0.3192509E+03 |
| 48 | -3.865080 | -2.283002 | 2.777621 | 0.3192266E+03 |
| 49 | -3.847375 | -2.307823 | -2.805075 | 0.3192234E+03 |
| 50 | -3.752338 | 2.539693 | 2.821732 | 0.3193784E+03 |
| 51 | 3.740242 | 2.860362 | 2.549363 | 0.3192675E+03 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 52 | -1.715807 | -1.638979 | -0.844379 | 0.4767689E-01 | 0.1882067E+00 | 0.9076382E-01 | 0.2295221E+01 | 0.1657465E-01 | 0.4936678E-01 | -0.5168189E-01 | -0.2315109E-02 |
| 54 | -0.189976 | -3.354011 | -1.571559 | 0.4874944E-02 | 0.1901619E-01 | 0.6721416E-03 | 0.5078933E+00 | 0.1398942E+00 | 0.3571789E-02 | -0.2389532E-02 | 0.1182257E-02 |
| 55 | -0.202795 | -3.353589 | 1.583073 | 0.4892437E-02 | 0.1893642E-01 | 0.6663077E-03 | 0.5130864E+00 | 0.1400281E+00 | 0.3560905E-02 | -0.2387704E-02 | 0.1173201E-02 |
| 61 | -1.776822 | -1.637976 | -2.353940 | 0.1326858E+00 | 0.5536686E+00 | 0.9794828E+00 | 0.4296062E+01 | 0.1434316E-01 | 0.1913862E+00 | -0.2443553E+00 | -0.5296906E-01 |
| 63 | -1.718756 | -1.639252 | 0.834766 | 0.4878142E-01 | 0.1930309E+00 | 0.9602050E-01 | 0.2324933E+01 | 0.1782150E-01 | 0.5087114E-01 | -0.5348456E-01 | -0.2613420E-02 |
| 64 | -1.791164 | -1.628659 | 2.338855 | 0.1311906E+00 | 0.5471255E+00 | 0.9554957E+00 | 0.4266098E+01 | 0.1493948E-01 | 0.1884414E+00 | -0.2401014E+00 | -0.5166001E-01 |
| 71 | -0.571204 | -0.666215 | 3.217424 | 0.1381406E+00 | 0.5886512E+00 | 0.1061674E+01 | 0.4321398E+01 | 0.2944516E-01 | 0.2041000E+00 | -0.2610373E+00 | -0.5693723E-01 |
| 72 | -0.053436 | 0.017457 | -4.472996 | 0.2378548E+00 | 0.8800042E+00 | 0.3069440E+01 | 0.7150145E+01 | 0.1426683E-02 | 0.4088406E+00 | -0.5976801E+00 | -0.1888395E+00 |
| 74 | 0.472996 | -0.037457 | 2.366976 | 0.3937612E-01 | 0.1601344E+00 | 0.6017339E-01 | 0.1961176E+01 | 0.1260170E-01 | 0.3977456E-01 | -0.3951552E-01 | 0.2590416E-03 |
| 75 | -0.057969 | -0.003641 | 4.487435 | 0.2277587E+00 | 0.8237486E+00 | 0.2745702E+01 | 0.7105752E+01 | 0.4915232E-03 | 0.3811811E+00 | -0.5564252E+00 | -0.1752440E+00 |
| 76 | 0.828714 | 0.727850 | 3.485544 | 0.1290136E+00 | 0.5081666E+00 | 0.8501365E+00 | 0.4466832E+01 | 0.4681163E-01 | 0.1792734E+00 | -0.2315051E+00 | -0.5223174E-01 |
| 80 | -0.416283 | 0.465268 | -0.008442 | 0.1969004E+00 | 0.6593167E+00 | 0.2043811E+01 | 0.6965146E+01 | 0.3497998E-02 | 0.3012293E+00 | -0.4376295E+00 | -0.1364002E+00 |
| 81 | -0.555893 | 0.711657 | 3.242583 | 0.1288468E+00 | 0.5315764E+00 | 0.8860205E+00 | 0.4260921E+01 | 0.1371026E-01 | 0.1829713E+00 | -0.2330485E+00 | -0.5007718E-01 |
| 82 | -0.559809 | 0.715205 | -3.211248 | 0.1434807E+00 | 0.5999155E+00 | 0.1150638E+01 | 0.4516952E+01 | 0.1156337E-01 | 0.2128938E+00 | -0.2758087E+00 | -0.6291493E-01 |
| 85 | 0.565486 | 3.253680 | -0.683416 | 0.1329162E+00 | 0.5541331E+00 | 0.9602027E+00 | 0.4304894E+01 | 0.1746658E-01 | 0.1917507E+00 | -0.2449681E+00 | -0.5321742E-01 |
| 86 | 0.562254 | 3.259349 | 0.677330 | 0.1295249E+00 | 0.5378192E+00 | 0.9057025E+00 | 0.4248467E+01 | 0.1447339E-01 | 0.1848410E+00 | -0.2352272E+00 | -0.5038619E-01 |
| 93 | 1.831539 | 2.373135 | -1.557964 | 0.1343768E+00 | 0.5658200E+00 | 0.1002922E+01 | 0.4293473E+01 | 0.1107389E-01 | 0.1955255E+00 | -0.2495961E+00 | -0.5407053E-01 |
| 94 | 1.816835 | 2.384439 | 1.563673 | 0.1394838E+00 | 0.5876609E+00 | 0.1088470E+01 | 0.4399052E+01 | 0.1072302E-01 | 0.2056581E+00 | -0.2644010E+00 | -0.5874287E-01 |
| 95 | 1.688328 | 0.815189 | -1.554635 | 0.3051524E-01 | 0.1142578E+00 | 0.2821293E-01 | 0.1797168E+01 | 0.4681459E-01 | 0.2759881E-01 | -0.2663318E-01 | 0.9656313E-03 |
| 97 | 1.687720 | 0.820414 | 1.538148 | 0.3139917E-01 | 0.1181197E+00 | 0.3048053E-01 | 0.1823145E+01 | 0.6596424E-01 | 0.2865950E-01 | -0.2778908E-01 | 0.8704192E-03 |
| 99 | 1.992265 | 1.544124 | -2.692107 | 0.1384222E+00 | 0.5464213E+00 | 0.1010415E+01 | 0.4671201E+01 | 0.2709975E-01 | 0.1974220E+00 | -0.2582387E+00 | -0.6081671E-01 |
| 100 | 1.977071 | 1.548977 | 2.701410 | 0.1411399E+00 | 0.5579295E+00 | 0.1056202E+01 | 0.4725525E+01 | 0.3217907E-01 | 0.2028428E+00 | -0.2662032E+00 | -0.6336044E-01 |
| 105 | 2.830611 | 1.738366 | -0.869909 | 0.1412889E+00 | 0.5914642E+00 | 0.1119531E+01 | 0.4465442E+01 | 0.1531530E-01 | 0.2086253E+00 | -0.2693845E+00 | -0.6075921E-01 |
| 106 | 2.818881 | 1.743206 | 0.878930 | 0.1397425E+00 | 0.5865031E+00 | 0.1095522E+01 | 0.4421374E+01 | 0.1337329E-01 | 0.2057984E+00 | -0.2649710E+00 | -0.5917263E-01 |
| 107 | 3.224672 | 2.344077 | -2.230559 | 0.2374185E+00 | 0.8535489E+00 | 0.2992033E+01 | 0.7349239E+01 | 0.7978592E-02 | 0.4036305E+00 | -0.5938737E+00 | -0.1902432E+00 |
| 108 | 3.202267 | 2.349769 | 2.241787 | 0.2376336E+00 | 0.8553533E+00 | 0.3001055E+01 | 0.7344812E+01 | 0.6963816E-02 | 0.4043259E+00 | -0.5948135E+00 | -0.1904876E+00 |
| 110 | -1.711497 | 1.521022 | 0.857867 | 0.3681211E-01 | 0.1487184E+00 | 0.5089031E-01 | 0.1887556E+01 | 0.1932672E-01 | 0.3648282E-01 | -0.3578605E-01 | 0.6967715E-03 |
| 111 | -2.111341 | -2.918456 | 1.688040 | 0.2328928E+00 | 0.8913649E+00 | 0.3006565E+01 | 0.6815291E+01 | 0.9720274E-02 | 0.4016821E+00 | -0.5805230E+00 | -0.1788409E+00 |
| 114 | -0.830193 | 3.526634 | -0.714177 | 0.1432290E+00 | 0.5613612E+00 | 0.1066339E+01 | 0.4813072E+01 | 0.5160155E-01 | 0.2061382E+00 | -0.2719361E+00 | -0.6579790E-01 |
| 122 | 2.969040 | -0.830462 | -1.986926 | 0.7595971E-01 | 0.3093716E+00 | 0.2734403E+00 | 0.3034624E+01 | 0.1421740E-02 | 0.9067969E-01 | -0.1040165E+00 | -0.1333680E-01 |
| 123 | 2.798552 | -1.726195 | -0.878702 | 0.1283387E+00 | 0.5195596E+00 | 0.8707574E+00 | 0.4330854E+01 | 0.7851811E-02 | 0.1803490E+00 | -0.2308081E+00 | -0.5045908E-01 |
| 124 | 2.959091 | -0.813150 | 1.969849 | 0.8707324E-01 | 0.3541450E+00 | 0.3699552E+00 | 0.3328433E+01 | 0.1200518E-02 | 0.1081387E+00 | -0.1277411E+00 | -0.1960242E-01 |
| 125 | 1.444195 | -3.054146 | -0.006559 | 0.7809740E-02 | 0.3217956E-01 | 0.1798481E-02 | 0.6583053E+00 | 0.4807514E+00 | 0.6245926E-02 | -0.4446961E-02 | 0.1798964E-02 |
| 127 | -3.222444 | -2.188715 | -2.304361 | 0.2302348E+00 | 0.8488425E+00 | 0.2857685E+01 | 0.7021087E+01 | 0.2114839E-01 | 0.3897986E+00 | -0.5673866E+00 | -0.1775880E+00 |
| 128 | -2.965972 | -2.096980 | -0.800030 | 0.1388386E+00 | 0.5359850E+00 | 0.1004882E+01 | 0.4786052E+01 | 0.3592878E-01 | 0.1962163E+00 | -0.2584364E+00 | -0.6222008E-01 |
| 129 | -2.969628 | -2.098180 | 0.784483 | 0.1433465E+00 | 0.5542937E+00 | 0.1077674E+01 | 0.4881107E+01 | 0.4245464E-01 | 0.2051142E+00 | -0.2716550E+00 | -0.6654080E-01 |
| 130 | -3.235029 | -2.176000 | 2.280229 | 0.2299684E+00 | 0.8489751E+00 | 0.2853801E+01 | 0.7006457E+01 | 0.2106456E-01 | 0.3893420E+00 | -0.5664402E+00 | -0.1770982E+00 |
| 131 | -2.759548 | -0.923426 | 1.653206 | 0.7176606E-01 | 0.2985966E+00 | 0.2481576E+00 | 0.2860181E+01 | 0.4095377E-02 | 0.8535111E-01 | -0.9605307E-01 | -0.1070197E-01 |
| 132 | -1.806918 | 1.564911 | -2.352376 | 0.1370644E+00 | 0.5690936E+00 | 0.1042232E+01 | 0.4412019E+01 | 0.9132431E-02 | 0.1994678E+00 | -0.2566621E+00 | -0.5719436E-01 |
| 133 | -1.708307 | 1.510250 | -0.838002 | 0.4331746E-01 | 0.1693829E+00 | 0.7003821E-01 | 0.2173611E+01 | 0.1710396E-01 | 0.4357102E-01 | -0.4479630E-01 | -0.1225282E-02 |
| 134 | -1.809344 | 1.582114 | 2.388033 | 0.1350818E+00 | 0.5547770E+00 | 0.9848400E+00 | 0.4417292E+01 | 0.1556306E-01 | 0.1945717E+00 | -0.2504491E+00 | -0.5587742E-01 |
| 135 | -1.976747 | 2.690704 | -1.504131 | 0.1198415E+00 | 0.4791176E+00 | 0.7414964E+00 | 0.4189702E+01 | 0.1720550E-01 | 0.1634929E+00 | -0.2072064E+00 | -0.4371352E-01 |
| 136 | -1.974525 | 2.697608 | 1.518416 | 0.1095492E+00 | 0.4343382E+00 | 0.5973016E+00 | 0.3979240E+01 | 0.2327451E-01 | 0.1444037E+00 | -0.1802229E+00 | -0.3581915E-01 |
| 138 | -0.826195 | 3.534092 | 0.696180 | 0.1456279E+00 | 0.5691657E+00 | 0.1103281E+01 | 0.4880323E+01 | 0.5204109E-01 | 0.2105990E+00 | -0.2789065E+00 | -0.6830753E-01 |
| 140 | 0.841175 | 0.740691 | -3.468889 | 0.1406909E+00 | 0.5585738E+00 | 0.1049449E+01 | 0.4695074E+01 | 0.3919034E-01 | 0.2023684E+00 | -0.2650933E+00 | -0.6272491E-01 |
| 141 | 3.259078 | -2.296016 | 2.203125 | 0.2302029E+00 | 0.8415956E+00 | 0.2838652E+01 | 0.7079908E+01 | 0.1707480E-01 | 0.3885334E+00 | -0.5666679E+00 | -0.1781345E+00 |
| 142 | 3.251321 | -2.321300 | -2.229243 | 0.2197254E+00 | 0.7937975E+00 | 0.2538928E+01 | 0.6945507E+01 | 0.1581628E-01 | 0.3620215E+00 | -0.5255936E+00 | -0.1635721E+00 |
| 143 | -2.989897 | 2.043716 | -0.787465 | 0.1447584E+00 | 0.5696992E+00 | 0.1112225E+01 | 0.4827334E+01 | 0.4141638E-01 | 0.2095385E+00 | -0.2766523E+00 | -0.6711375E-01 |
| 144 | -2.980831 | 2.047903 | 0.822032 | 0.1229763E+00 | 0.4805133E+00 | 0.7626462E+00 | 0.4361241E+01 | 0.3986289E-01 | 0.1674037E+00 | -0.2146790E+00 | -0.4727533E-01 |
| 145 | 0.870695 | -0.673151 | -3.495335 | 0.1490163E+00 | 0.5949674E+00 | 0.1193680E+01 | 0.4851133E+01 | 0.5859555E-01 | 0.2194223E+00 | -0.2901027E+00 | -0.7068045E-01 |
| 147 | 1.654448 | -0.956135 | -1.544358 | 0.3303090E-01 | 0.1310857E+00 | 0.3912158E-01 | 0.1787552E+01 | 0.4355051E-01 | 0.3161105E-01 | -0.3045068E-01 | 0.1160369E-02 |
| 148 | 0.861733 | -0.672999 | 3.496064 | 0.1420763E+00 | 0.5675007E+00 | 0.1060754E+01 | 0.4697314E+01 | 0.7427619E-01 | 0.2056555E+00 | -0.2694358E+00 | -0.6378033E-01 |
| 149 | 1.661155 | -0.939833 | 1.503026 | 0.3793516E-01 | 0.1445591E+00 | 0.5027366E-01 | 0.2041601E+01 | 0.1869061E-01 | 0.3639035E-01 | -0.3664092E-01 | -0.2505775E-03 |
| 151 | -0.504590 | 2.397010 | -0.008966 | 0.3453585E-01 | 0.1415305E+00 | 0.4439664E-01 | 0.1783255E+01 | 0.1168930E-01 | 0.3410445E-01 | -0.3282629E-01 | 0.1278167E-02 |
| 152 | 2.801748 | -1.711325 | 0.843348 | 0.1450805E+00 | 0.5907476E+00 | 0.1157772E+01 | 0.4672612E+01 | 0.9940830E-02 | 0.2134719E+00 | -0.2792568E+00 | -0.6578496E-01 |
| 153 | 3.016545 | 0.854669 | -1.998061 | 0.1840728E+00 | 0.7230071E+00 | 0.1859640E+01 | 0.5677016E+01 | 0.4720095E-01 | 0.2915230E+00 | -0.4022942E+00 | -0.1107712E+00 |
| 154 | 2.990695 | 0.857832 | 2.000234 | 0.1776891E+00 | 0.6996408E+00 | 0.1728442E+01 | 0.5531453E+01 | 0.4286491E-01 | 0.2778580E+00 | -0.3808059E+00 | -0.1029478E+00 |
| 155 | -2.793522 | 0.906971 | 1.679964 | 0.1821370E+00 | 0.7384881E+00 | 0.1847939E+01 | 0.5460928E+01 | 0.2755733E-01 | 0.2911159E+00 | -0.3976099E+00 | -0.1064939E+00 |
| 156 | -2.797026 | 0.876741 | -1.646010 | 0.1905439E+00 | 0.7784832E+00 | 0.2073322E+01 | 0.5584989E+01 | 0.2283555E-01 | 0.3109064E+00 | -0.4271920E+00 | -0.1162856E+00 |
| 157 | -2.102587 | -2.915726 | -1.685451 | 0.2316740E+00 | 0.8923733E+00 | 0.2985715E+01 | 0.6748318E+01 | 0.1214277E-01 | 0.3996463E+00 | -0.5761993E+00 | -0.1765530E+00 |
| 158 | -2.755677 | -0.936310 | -1.653513 | 0.7657471E-01 | 0.3212071E+00 | 0.2895424E+00 | 0.2962354E+01 | 0.5836706E-02 | 0.9318156E-01 | -0.1060614E+00 | -0.1287979E-01 |
| 159 | 0.463635 | -0.029833 | -2.362576 | 0.4872027E-01 | 0.1937135E+00 | 0.9465832E-01 | 0.2311902E+01 | 0.1232920E-01 | 0.5094586E-01 | -0.5346334E-01 | -0.2517486E-02 |
| 160 | 0.304146 | -0.071516 | 0.500470 | 0.1979189E+00 | 0.6623594E+00 | 0.2079988E+01 | 0.6993025E+01 | 0.5358988E-02 | 0.3033889E+00 | -0.4411879E+00 | -0.1377990E+00 |
| 162 | 1.898977 | -2.532341 | 1.645534 | 0.2347517E+00 | 0.9021985E+00 | 0.3076265E+01 | 0.6823267E+01 | 0.1352253E-01 | 0.4068640E+00 | -0.5881783E+00 | -0.1813143E+00 |
| 163 | 1.995435 | -1.543217 | -2.704161 | 0.1188120E+00 | 0.4551946E+00 | 0.7006944E+00 | 0.4346938E+01 | 0.2643220E-01 | 0.1583117E+00 | -0.2028248E+00 | -0.4451306E-01 |
| 164 | 1.991097 | -1.528470 | 2.681814 | 0.1236584E+00 | 0.4806571E+00 | 0.7843393E+00 | 0.4400317E+01 | 0.2168878E-01 | 0.1682363E+00 | -0.2163084E+00 | -0.4807205E-01 |
| 165 | -0.458896 | -0.570305 | -0.004372 | 0.2033577E+00 | 0.7245453E+00 | 0.2311818E+01 | 0.6688296E+01 | 0.3655530E-01 | 0.3226731E+00 | -0.4642099E+00 | -0.1415368E+00 |
| 166 | 0.293300 | -0.071202 | -0.524924 | 0.1967531E+00 | 0.6547783E+00 | 0.2041708E+01 | 0.7004676E+01 | 0.2805535E-02 | 0.3002343E+00 | -0.4367740E+00 | -0.1365397E+00 |
| 167 | -3.209023 | 2.195763 | -2.289169 | 0.2341900E+00 | 0.8610232E+00 | 0.2952161E+01 | 0.7121074E+01 | 0.6960602E-02 | 0.3989793E+00 | -0.5827028E+00 | -0.1837235E+00 |
| 168 | -3.198053 | 2.215202 | 2.322911 | 0.2232623E+00 | 0.8057939E+00 | 0.2620828E+01 | 0.7026645E+01 | 0.6826852E-02 | 0.3702168E+00 | -0.5389851E+00 | -0.1687683E+00 |
| 169 | 0.068515 | 4.535633 | -0.013743 | 0.2252260E+00 | 0.8072898E+00 | 0.2660507E+01 | 0.7116740E+01 | 0.8830650E-03 | 0.3739346E+00 | -0.5460468E+00 | -0.1721122E+00 |
| 170 | 1.908999 | -2.541243 | -1.665310 | 0.2257656E+00 | 0.8576084E+00 | 0.2797201E+01 | 0.6725952E+01 | 0.1918218E-01 | 0.3832778E+00 | -0.5521534E+00 | -0.1688757E+00 |
| 171 | -0.563199 | -0.676507 | -3.207100 | 0.1472952E+00 | 0.6254926E+00 | 0.1237079E+01 | 0.4525902E+01 | 0.1900264E-01 | 0.2222037E+00 | -0.2880342E+00 | -0.6583054E-01 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 53 | -0.254192 | -2.554670 | -1.161546 | 0.3008489E-02 | 0.1199663E-01 | 0.1059872E-03 | 0.3601373E+00 | -0.1315485E+01 | 0.2179456E-02 | -0.1359755E-02 | 0.8197010E-03 |
| 57 | -2.975827 | -0.339508 | 0.015235 | 0.5256740E-02 | 0.2136369E-01 | 0.3888449E-03 | 0.5126227E+00 | -0.1480452E+01 | 0.4016927E-02 | -0.2692933E-02 | 0.1323994E-02 |
| 58 | -0.594153 | -0.831763 | 1.541293 | 0.9150383E-02 | 0.3905912E-01 | 0.1236866E-02 | 0.7062463E+00 | -0.1463934E+01 | 0.7659242E-02 | -0.5553706E-02 | 0.2105536E-02 |
| 60 | -0.554034 | 0.798912 | 1.586350 | 0.8051546E-02 | 0.3299487E-01 | 0.8546311E-03 | 0.6755107E+00 | -0.1426223E+01 | 0.6427827E-02 | -0.4606938E-02 | 0.1820889E-02 |
| 62 | -2.180501 | -1.737541 | -0.047320 | 0.2871104E-01 | 0.1200350E+00 | 0.2062524E-01 | 0.1545446E+01 | -0.6947552E+01 | 0.2773531E-01 | -0.2546187E-01 | 0.2273434E-02 |
| 66 | -1.763473 | 0.042420 | 2.477228 | 0.1153282E-01 | 0.5631056E-01 | 0.2154872E-02 | 0.7204142E+00 | -0.1281003E+01 | 0.1107538E-01 | -0.8073124E-02 | 0.3002258E-02 |
| 67 | -1.760203 | 0.008946 | -2.457377 | 0.1166761E-01 | 0.5691411E-01 | 0.2203570E-02 | 0.7267137E+00 | -0.1283209E+01 | 0.1120903E-01 | -0.8189530E-02 | 0.3019498E-02 |
| 68 | -1.724840 | -0.021903 | -0.745521 | 0.9587535E-02 | 0.4053094E-01 | 0.1353565E-02 | 0.7356504E+00 | -0.1483322E+01 | 0.7997514E-02 | -0.5862294E-02 | 0.2135220E-02 |
| 69 | -1.733448 | -0.010058 | 0.750382 | 0.9112885E-02 | 0.3850564E-01 | 0.1224595E-02 | 0.7115116E+00 | -0.1486008E+01 | 0.7559157E-02 | -0.5491904E-02 | 0.2067253E-02 |
| 70 | -1.086381 | 2.403102 | -0.594564 | 0.2358070E-01 | 0.9313588E-01 | 0.1189680E-01 | 0.1434688E+01 | -0.4485895E+01 | 0.2109018E-01 | -0.1889640E-01 | 0.2193785E-02 |
| 73 | -0.612555 | -0.852939 | -1.535248 | 0.9441512E-02 | 0.4043929E-01 | 0.1305925E-02 | 0.7186965E+00 | -0.1446740E+01 | 0.7950865E-02 | -0.5791906E-02 | 0.2158959E-02 |
| 77 | -0.201696 | -2.529808 | -1.926295 | 0.3134764E-02 | 0.1250047E-01 | 0.1380639E-03 | 0.3701360E+00 | -0.1558709E+01 | 0.2276199E-02 | -0.1427279E-02 | 0.8489197E-03 |
| 78 | -0.561935 | 0.793757 | -1.569967 | 0.8974710E-02 | 0.3754132E-01 | 0.1087349E-02 | 0.7114389E+00 | -0.1408615E+01 | 0.7369736E-02 | -0.5354140E-02 | 0.2015595E-02 |
| 83 | -0.128688 | 2.207367 | -1.983266 | 0.5410919E-02 | 0.2252017E-01 | 0.5806518E-03 | 0.5103011E+00 | -0.2988686E+01 | 0.4232198E-02 | -0.2834353E-02 | 0.1397845E-02 |
| 84 | -0.141406 | 2.230828 | 1.999186 | 0.5289701E-02 | 0.2195067E-01 | 0.5493286E-03 | 0.5041392E+00 | -0.2856674E+01 | 0.4119537E-02 | -0.2751406E-02 | 0.1368131E-02 |
| 87 | -2.134129 | 1.704861 | 0.180693 | 0.2362701E-01 | 0.9121805E-01 | 0.1085903E-01 | 0.1469649E+01 | -0.3265958E+01 | 0.2078878E-01 | -0.1877305E-01 | 0.2015731E-02 |
| 88 | 0.530193 | 1.537924 | -0.842351 | 0.7752155E-02 | 0.3208398E-01 | 0.8103853E-03 | 0.6521722E+00 | -0.1430403E+01 | 0.6219175E-02 | -0.4417355E-02 | 0.1801820E-02 |
| 90 | 0.530194 | 1.544506 | 0.826249 | 0.7613738E-02 | 0.3141513E-01 | 0.7718114E-03 | 0.6463545E+00 | -0.1423418E+01 | 0.6081910E-02 | -0.4310037E-02 | 0.1771873E-02 |
| 92 | 1.778223 | 2.527663 | 0.004681 | 0.1238486E-01 | 0.6204549E-01 | 0.2561000E-02 | 0.7363004E+00 | -0.1246152E+01 | 0.1224442E-01 | -0.8977467E-02 | 0.3266952E-02 |
| 96 | 1.700247 | 0.771031 | -0.025852 | 0.6721873E-02 | 0.2693929E-01 | 0.5593695E-03 | 0.6124127E+00 | -0.1407060E+01 | 0.5177296E-02 | -0.3619771E-02 | 0.1557525E-02 |
| 98 | 2.030166 | 0.036682 | 2.866324 | 0.1224783E-01 | 0.5756260E-01 | 0.2084310E-02 | 0.7790608E+00 | -0.1214590E+01 | 0.1146230E-01 | -0.8533948E-02 | 0.2928352E-02 |
| 101 | 3.019372 | 0.066819 | -0.068495 | 0.4751901E-02 | 0.1918400E-01 | 0.4632671E-03 | 0.4824507E+00 | -0.8201798E+01 | 0.3582973E-02 | -0.2369945E-02 | 0.1213028E-02 |
| 103 | 1.230023 | 0.695546 | 2.263261 | 0.2178885E-01 | 0.8332128E-01 | 0.9564876E-02 | 0.1405770E+01 | -0.4563523E+01 | 0.1876732E-01 | -0.1670432E-01 | 0.2062999E-02 |
| 104 | 2.113006 | -0.290575 | -1.685504 | 0.2006679E-01 | 0.7550922E-01 | 0.6803537E-02 | 0.1352311E+01 | -0.2449175E+01 | 0.1683953E-01 | -0.1480176E-01 | 0.2037772E-02 |
| 109 | -1.257506 | 2.292586 | 0.710409 | 0.2260319E-01 | 0.8945577E-01 | 0.1133042E-01 | 0.1391942E+01 | -0.6192593E+01 | 0.2009751E-01 | -0.1783109E-01 | 0.2266429E-02 |
| 112 | -0.272488 | -2.556933 | 1.173656 | 0.3043803E-02 | 0.1208724E-01 | 0.1068118E-03 | 0.3644573E+00 | -0.1309705E+01 | 0.2198094E-02 | -0.1374377E-02 | 0.8237168E-03 |
| 113 | -0.214389 | -2.512150 | 1.927277 | 0.3132398E-02 | 0.1233228E-01 | 0.1345825E-03 | 0.3747123E+00 | -0.1558611E+01 | 0.2247924E-02 | -0.1412778E-02 | 0.8351459E-03 |
| 117 | 2.050946 | 0.023316 | -2.853446 | 0.1211766E-01 | 0.5648656E-01 | 0.2016843E-02 | 0.7798893E+00 | -0.1217892E+01 | 0.1124998E-01 | -0.8378318E-02 | 0.2871660E-02 |
| 119 | 2.110760 | -0.189372 | 1.659648 | 0.2219791E-01 | 0.8597677E-01 | 0.9843914E-02 | 0.1405245E+01 | -0.3659363E+01 | 0.1936356E-01 | -0.1723294E-01 | 0.2130629E-02 |
| 121 | 1.334501 | 0.759164 | -2.186258 | 0.2284483E-01 | 0.8533412E-01 | 0.9208430E-02 | 0.1485264E+01 | -0.2865298E+01 | 0.1950334E-01 | -0.1767315E-01 | 0.1830188E-02 |
| 126 | 1.687450 | -0.788017 | -0.036766 | 0.8124206E-02 | 0.3425038E-01 | 0.9054349E-03 | 0.6605656E+00 | -0.1409141E+01 | 0.6651089E-02 | -0.4739584E-02 | 0.1911506E-02 |
| 137 | -2.011106 | 2.917586 | 0.004843 | 0.1237577E-01 | 0.5807966E-01 | 0.2075873E-02 | 0.7856146E+00 | -0.1192117E+01 | 0.1158112E-01 | -0.8642324E-02 | 0.2938795E-02 |
| 139 | 1.268397 | -0.750364 | 2.260420 | 0.2473948E-01 | 0.9917322E-01 | 0.1410463E-01 | 0.1459496E+01 | -0.6738806E+01 | 0.2255983E-01 | -0.2032635E-01 | 0.2233478E-02 |
| 146 | 1.393176 | -0.851552 | -2.173978 | 0.2402086E-01 | 0.9342947E-01 | 0.1044070E-01 | 0.1474948E+01 | -0.2417690E+01 | 0.2131340E-01 | -0.1926942E-01 | 0.2043971E-02 |
| 161 | 1.711892 | -2.782968 | -0.010257 | 0.7390395E-02 | 0.3345070E-01 | 0.1108762E-02 | 0.5776357E+00 | -0.1823933E+01 | 0.6380213E-02 | -0.4397751E-02 | 0.1982461E-02 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 56 | -2.385609 | -0.047597 | 0.016565 | 0.4842364E-02 | 0.2024205E-01 | 0.2045719E-03 | 0.4718324E+00 | -0.6541594E+00 | 0.3771627E-02 | -0.2482742E-02 | 0.1288885E-02 |
| 59 | -1.138279 | 0.026881 | 1.585131 | 0.4920797E-02 | 0.2027771E-01 | 0.1495861E-03 | 0.4837861E+00 | -0.2944755E+00 | 0.3788371E-02 | -0.2507315E-02 | 0.1281056E-02 |
| 65 | -1.151879 | -0.014299 | -1.579008 | 0.5201215E-02 | 0.2164339E-01 | 0.1678252E-03 | 0.4971216E+00 | -0.2788507E+00 | 0.4055539E-02 | -0.2700232E-02 | 0.1355307E-02 |
| 79 | 0.020178 | 1.634191 | -1.621304 | 0.4453437E-02 | 0.1860289E-01 | 0.1536855E-03 | 0.4465378E+00 | -0.3357676E+00 | 0.3446603E-02 | -0.2242482E-02 | 0.1204120E-02 |
| 89 | 1.117242 | 1.511875 | -0.002622 | 0.4253561E-02 | 0.1733990E-01 | 0.1104584E-03 | 0.4437664E+00 | -0.1535143E+00 | 0.3210602E-02 | -0.2086230E-02 | 0.1124372E-02 |
| 91 | 0.012967 | 1.619118 | 1.626765 | 0.4228014E-02 | 0.1749542E-01 | 0.1323557E-03 | 0.4354278E+00 | -0.3626703E+00 | 0.3233319E-02 | -0.2092784E-02 | 0.1140535E-02 |
| 102 | 2.335319 | 0.059003 | -0.037227 | 0.3833573E-02 | 0.1585712E-01 | 0.1092411E-03 | 0.4080641E+00 | -0.3057337E+00 | 0.2912467E-02 | -0.1860654E-02 | 0.1051814E-02 |
| 115 | -0.177129 | -2.228001 | -1.500568 | 0.2852109E-02 | 0.1149845E-01 | 0.8005968E-04 | 0.3437562E+00 | -0.6857975E+00 | 0.2081103E-02 | -0.1287593E-02 | 0.7935101E-03 |
| 116 | -0.194921 | -2.229787 | 1.516120 | 0.2884315E-02 | 0.1151040E-01 | 0.8108374E-04 | 0.3498863E+00 | -0.6730187E+00 | 0.2086206E-02 | -0.1294811E-02 | 0.7913947E-03 |
| 118 | 1.851363 | -0.002035 | -2.544536 | 0.1153943E-01 | 0.5197802E-01 | 0.1049653E-02 | 0.7812097E+00 | -0.4698022E+00 | 0.1035491E-01 | -0.7715312E-02 | 0.2639596E-02 |
| 120 | 1.811871 | 0.018833 | 2.547313 | 0.1156664E-01 | 0.5240953E-01 | 0.1028375E-02 | 0.7778246E+00 | -0.4496462E+00 | 0.1043348E-01 | -0.7764579E-02 | 0.2668902E-02 |
| 150 | -1.807619 | 2.603307 | 0.013321 | 0.1175878E-01 | 0.5294981E-01 | 0.1042355E-02 | 0.7913207E+00 | -0.5296516E+00 | 0.1057081E-01 | -0.7904174E-02 | 0.2666639E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 74 | 1 | 13 | 2.450298 | 2.451433 | 27 |
| 2 | 81 | 1 | 24 | 1.951581 | 1.952262 | 23 |
| 3 | 71 | 1 | 26 | 1.918906 | 1.919447 | 25 |
| 4 | 76 | 1 | 33 | 1.959237 | 1.959998 | 23 |
| 5 | 148 | 1 | 39 | 1.919495 | 1.920259 | 26 |
| 6 | 75 | 1 | 41 | 1.736469 | 1.736485 | 21 |
| 7 | 160 | 2 | 13 | 1.569078 | 1.569113 | 22 |
| 8 | 165 | 2 | 14 | 1.554719 | 1.554792 | 19 |
| 9 | 166 | 2 | 15 | 1.571403 | 1.571442 | 19 |
| 10 | 80 | 2 | 16 | 1.571026 | 1.571044 | 21 |
| 11 | 159 | 3 | 15 | 2.379809 | 2.381163 | 27 |
| 12 | 171 | 3 | 23 | 1.918292 | 1.918685 | 23 |
| 13 | 82 | 3 | 25 | 1.931390 | 1.931837 | 23 |
| 14 | 145 | 3 | 34 | 1.925511 | 1.926120 | 25 |
| 15 | 140 | 3 | 40 | 1.947852 | 1.948445 | 25 |
| 16 | 72 | 3 | 43 | 1.746636 | 1.746642 | 21 |
| 17 | 151 | 4 | 16 | 2.501975 | 2.503087 | 29 |
| 18 | 86 | 4 | 22 | 1.948641 | 1.949220 | 23 |
| 19 | 85 | 4 | 27 | 1.938146 | 1.938737 | 23 |
| 20 | 138 | 4 | 35 | 1.912889 | 1.913541 | 24 |
| 21 | 114 | 4 | 38 | 1.918593 | 1.919257 | 24 |
| 22 | 169 | 4 | 44 | 1.741094 | 1.741112 | 23 |
| 23 | 149 | 5 | 13 | 2.486236 | 2.487337 | 29 |
| 24 | 152 | 5 | 18 | 1.927534 | 1.927970 | 23 |
| 25 | 162 | 5 | 28 | 1.752045 | 1.752093 | 22 |
| 26 | 124 | 5 | 29 | 2.141989 | 2.142554 | 28 |
| 27 | 164 | 5 | 39 | 2.000458 | 2.001019 | 23 |
| 28 | 141 | 5 | 45 | 1.759500 | 1.759532 | 23 |
| 29 | 95 | 6 | 15 | 2.586007 | 2.587009 | 29 |
| 30 | 105 | 6 | 20 | 1.935763 | 1.936159 | 23 |
| 31 | 93 | 6 | 27 | 1.957623 | 1.958088 | 23 |
| 32 | 153 | 6 | 31 | 1.844597 | 1.844973 | 23 |
| 33 | 99 | 6 | 40 | 1.954291 | 1.954843 | 27 |
| 34 | 107 | 6 | 46 | 1.747823 | 1.747833 | 24 |
| 35 | 133 | 7 | 16 | 2.431084 | 2.432128 | 27 |
| 36 | 156 | 7 | 19 | 1.824060 | 1.824432 | 22 |
| 37 | 132 | 7 | 25 | 1.949495 | 1.949852 | 24 |
| 38 | 143 | 7 | 32 | 1.938089 | 1.938581 | 23 |
| 39 | 135 | 7 | 38 | 2.013515 | 2.014079 | 25 |
| 40 | 167 | 7 | 47 | 1.752725 | 1.752736 | 21 |
| 41 | 63 | 8 | 14 | 2.372780 | 2.374486 | 27 |
| 42 | 131 | 8 | 17 | 2.209440 | 2.209907 | 25 |
| 43 | 64 | 8 | 26 | 1.963763 | 1.964224 | 25 |
| 44 | 129 | 8 | 30 | 1.941372 | 1.941954 | 23 |
| 45 | 111 | 8 | 37 | 1.754044 | 1.754056 | 22 |
| 46 | 130 | 8 | 48 | 1.759981 | 1.760003 | 22 |
| 47 | 52 | 9 | 14 | 2.383029 | 2.384769 | 30 |
| 48 | 158 | 9 | 19 | 2.183980 | 2.184347 | 26 |
| 49 | 61 | 9 | 23 | 1.959172 | 1.959609 | 25 |
| 50 | 128 | 9 | 30 | 1.954156 | 1.954744 | 23 |
| 51 | 157 | 9 | 36 | 1.756042 | 1.756054 | 21 |
| 52 | 127 | 9 | 49 | 1.759521 | 1.759543 | 22 |
| 53 | 110 | 10 | 16 | 2.479703 | 2.480687 | 29 |
| 54 | 155 | 10 | 17 | 1.816559 | 1.816995 | 22 |
| 55 | 134 | 10 | 24 | 1.932574 | 1.933092 | 26 |
| 56 | 144 | 10 | 32 | 1.979958 | 1.980707 | 25 |
| 57 | 136 | 10 | 35 | 2.027950 | 2.028705 | 24 |
| 58 | 168 | 10 | 50 | 1.744536 | 1.744560 | 23 |
| 59 | 97 | 11 | 13 | 2.572162 | 2.573180 | 29 |
| 60 | 106 | 11 | 20 | 1.940056 | 1.940452 | 23 |
| 61 | 94 | 11 | 22 | 1.942590 | 1.943062 | 23 |
| 62 | 154 | 11 | 29 | 1.858064 | 1.858481 | 22 |
| 63 | 100 | 11 | 33 | 1.946837 | 1.947341 | 23 |
| 64 | 108 | 11 | 51 | 1.747462 | 1.747469 | 23 |
| 65 | 147 | 12 | 15 | 2.524850 | 2.525963 | 29 |
| 66 | 123 | 12 | 18 | 1.952599 | 1.953173 | 27 |
| 67 | 170 | 12 | 21 | 1.740346 | 1.740428 | 22 |
| 68 | 122 | 12 | 31 | 2.177186 | 2.177927 | 25 |
| 69 | 163 | 12 | 34 | 1.994593 | 1.995338 | 23 |
| 70 | 142 | 12 | 42 | 1.750885 | 1.750931 | 22 |
| 71 | 125 | 21 | 28 | 2.992142 | 3.001796 | 33 |
| 72 | 54 | 21 | 36 | 3.203472 | 3.205524 | 35 |
| 73 | 55 | 28 | 37 | 3.211317 | 3.213314 | 35 |
Timing
| Factor | |
|---|---|
| Cpu | 47612.78 |
| System | 384.72 |
| Elapsed | 48860.88 |
Report data
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