GENERAL INFO
| Title: | /Mo Mo09O38-18H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115559 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H18Mo9O38 |
| 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: | -4 |
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
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -297.5401 | eV |
| Kinetic Energy | -61.4315 | eV |
| Coulomb (Steric+OrbInt) Energy | 269.0478 | eV |
| XC Energy | -337.4664 | eV |
| Solvation | -18.7604 | eV |
| Total Bonding Energy | -446.1505 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000042158 |
| Orthogonalized Fragments: | 0.00031398632636 |
| SCF: | 0.00020995257293 |
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 |
|---|---|---|---|
| 58.11015055 | -54.80001120 | -51.30152912 | 94.92985681 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -19.67220442 | 206.99877750 | 101.27137526 | -118.25648608 | -207.94220972 | 137.92869051 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 8.265472 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 47.804 | 40.997 | 262.119 | 350.920 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 232.505 | 234.282 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 235.799 | 241.761 | |
| G (kJ.mol-1 // kcal.mol-1) | -42502 // -10158.2 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | -7.359758 | 3.063457 | 3.439749 |
| O | -4.790621 | 8.447933 | 2.889098 |
| O | -3.623427 | 0.140188 | 1.243301 |
| O | -5.999199 | 6.944878 | 4.898742 |
| O | -7.025654 | -1.236838 | -0.407343 |
| O | -4.616585 | 10.591682 | 1.011533 |
| O | -4.401813 | 6.401153 | 1.010241 |
| O | 0.092846 | 6.783330 | 5.107518 |
| O | -1.831443 | 8.646946 | 4.199696 |
| O | -4.949115 | 3.233603 | 0.374833 |
| O | -5.082692 | 0.763364 | -0.928729 |
| O | 2.693688 | 0.634967 | 4.303416 |
| O | -3.539503 | 6.081980 | 3.838726 |
| O | -4.482994 | 2.384632 | 2.890784 |
| O | -2.322642 | 2.352358 | 3.937944 |
| O | -1.321291 | -0.179771 | 2.967923 |
| O | -3.933294 | -0.209450 | 3.945419 |
| O | -2.625773 | 8.533809 | 1.240009 |
| O | -4.185143 | 3.788265 | 5.440676 |
| O | 0.335422 | 2.312251 | 3.253970 |
| O | -6.992446 | 6.557280 | 2.315588 |
| O | -7.242666 | 4.244094 | 1.014943 |
| O | 1.200140 | -0.075547 | 2.014264 |
| O | 0.808239 | 4.250487 | 5.097140 |
| O | -6.703287 | 1.319039 | 1.428028 |
| O | -3.658742 | 10.691303 | 3.847003 |
| O | 0.007904 | 1.115999 | 5.328612 |
| O | 0.887450 | -1.457895 | 4.568903 |
| O | -1.866431 | 11.084836 | 1.776227 |
| O | -5.679845 | -1.434381 | 1.979858 |
| O | -1.675509 | 4.600649 | 4.346697 |
| O | -1.181479 | 2.846684 | 6.574017 |
| O | -2.469602 | 6.668558 | 6.162858 |
| O | -1.209171 | 6.560755 | 2.521569 |
| O | -5.275888 | 4.685765 | 3.046280 |
| O | -2.799023 | 4.321683 | 1.720372 |
| O | -1.615655 | 2.072431 | 1.255282 |
| O | -4.402538 | -2.043759 | -0.616229 |
| Mo | -3.558679 | 4.030712 | 3.839942 |
| Mo | -3.408419 | 9.914234 | 2.060245 |
| Mo | -5.410957 | -0.830323 | 0.138105 |
| Mo | -5.355475 | 6.762969 | 3.288085 |
| Mo | -6.103838 | 2.853601 | 1.966069 |
| Mo | -2.890194 | 0.643918 | 2.804937 |
| Mo | -0.537809 | 2.966931 | 4.709046 |
| Mo | -1.537207 | 6.931184 | 4.440493 |
| Mo | 1.044679 | 0.177826 | 3.962518 |
| H | -0.990132 | 1.952124 | 6.929236 |
| H | -3.810535 | 5.605276 | 1.189550 |
| H | -3.125264 | 10.166576 | 4.488316 |
| H | -5.056677 | -1.034313 | 2.640518 |
| H | -3.385167 | 6.348737 | 6.023795 |
| H | -7.223854 | 3.925464 | 3.889816 |
| H | -2.050432 | 3.000119 | 1.366727 |
| H | -0.782812 | 2.167718 | 1.780314 |
| H | -4.868258 | 1.600660 | -0.427606 |
| H | -4.094415 | 3.656379 | 0.667148 |
| H | -2.083567 | 4.998990 | 1.839628 |
| H | -3.766201 | 7.152499 | 0.908272 |
| H | -1.663024 | 7.289534 | 2.006011 |
| H | 0.283701 | -0.222381 | 1.688843 |
| H | 0.557024 | 5.226882 | 5.200246 |
| H | -7.090404 | 5.699779 | 1.778013 |
| H | -6.736935 | 4.446084 | 0.198426 |
| H | -1.947343 | 11.908956 | 2.299800 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 65 |
| 3,-1 | 85 |
| 3,+1 | 26 |
| 3,+3 | 5 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -7.359758 | 3.063457 | 3.439749 | 0.3189155E+03 |
| 2 | -4.790621 | 8.447933 | 2.889098 | 0.3191557E+03 |
| 3 | -3.623427 | 0.140188 | 1.243301 | 0.3192354E+03 |
| 4 | -5.999199 | 6.944878 | 4.898742 | 0.3194883E+03 |
| 5 | -7.025654 | -1.236838 | -0.407343 | 0.3194382E+03 |
| 6 | -4.616585 | 10.591682 | 1.011533 | 0.3195132E+03 |
| 7 | -4.401813 | 6.401153 | 1.010241 | 0.3185922E+03 |
| 8 | 0.092846 | 6.783330 | 5.107518 | 0.3193889E+03 |
| 9 | -1.831443 | 8.646946 | 4.199696 | 0.3194219E+03 |
| 10 | -4.949115 | 3.233603 | 0.374833 | 0.3187843E+03 |
| 11 | -5.082692 | 0.763364 | -0.928729 | 0.3187764E+03 |
| 12 | 2.693688 | 0.634967 | 4.303416 | 0.3194675E+03 |
| 13 | -3.539503 | 6.081980 | 3.838726 | 0.3189986E+03 |
| 14 | -4.482994 | 2.384632 | 2.890784 | 0.3191143E+03 |
| 15 | -2.322642 | 2.352358 | 3.937944 | 0.3189804E+03 |
| 16 | -1.321291 | -0.179771 | 2.967923 | 0.3193190E+03 |
| 17 | -3.933294 | -0.209450 | 3.945419 | 0.3194250E+03 |
| 18 | -2.625773 | 8.533809 | 1.240009 | 0.3193503E+03 |
| 19 | -4.185143 | 3.788265 | 5.440676 | 0.3195836E+03 |
| 20 | 0.335422 | 2.312251 | 3.253970 | 0.3193333E+03 |
| 21 | -6.992446 | 6.557280 | 2.315588 | 0.3188409E+03 |
| 22 | -7.242666 | 4.244094 | 1.014943 | 0.3188530E+03 |
| 23 | 1.200140 | -0.075547 | 2.014264 | 0.3188439E+03 |
| 24 | 0.808239 | 4.250487 | 5.097140 | 0.3188570E+03 |
| 25 | -6.703287 | 1.319039 | 1.428028 | 0.3195535E+03 |
| 26 | -3.658742 | 10.691303 | 3.847003 | 0.3188730E+03 |
| 27 | 0.007904 | 1.115999 | 5.328612 | 0.3192026E+03 |
| 28 | 0.887450 | -1.457895 | 4.568903 | 0.3194433E+03 |
| 29 | -1.866431 | 11.084836 | 1.776227 | 0.3188285E+03 |
| 30 | -5.679845 | -1.434381 | 1.979858 | 0.3188014E+03 |
| 31 | -1.675509 | 4.600649 | 4.346697 | 0.3190622E+03 |
| 32 | -1.181479 | 2.846684 | 6.574017 | 0.3189242E+03 |
| 33 | -2.469602 | 6.668558 | 6.162858 | 0.3188459E+03 |
| 34 | -1.209171 | 6.560755 | 2.521569 | 0.3188458E+03 |
| 35 | -5.275888 | 4.685765 | 3.046280 | 0.3190039E+03 |
| 36 | -2.799023 | 4.321683 | 1.720372 | 0.3186745E+03 |
| 37 | -1.615655 | 2.072431 | 1.255282 | 0.3186189E+03 |
| 38 | -4.402538 | -2.043759 | -0.616229 | 0.3194446E+03 |
| 39 | -3.558679 | 4.030712 | 3.839942 | 0.1242811E+06 |
| 40 | -3.408419 | 9.914234 | 2.060245 | 0.1242822E+06 |
| 41 | -5.410957 | -0.830323 | 0.138105 | 0.1242824E+06 |
| 42 | -5.355475 | 6.762969 | 3.288085 | 0.1242819E+06 |
| 43 | -6.103838 | 2.853601 | 1.966069 | 0.1242820E+06 |
| 44 | -2.890194 | 0.643918 | 2.804937 | 0.1242820E+06 |
| 45 | -0.537809 | 2.966931 | 4.709046 | 0.1242815E+06 |
| 46 | -1.537207 | 6.931184 | 4.440493 | 0.1242821E+06 |
| 47 | 1.044679 | 0.177826 | 3.962518 | 0.1242823E+06 |
| 48 | -0.990132 | 1.952124 | 6.929236 | 0.4653723E+00 |
| 49 | -3.810535 | 5.605276 | 1.189550 | 0.4315690E+00 |
| 50 | -3.125264 | 10.166576 | 4.488316 | 0.4589866E+00 |
| 51 | -5.056677 | -1.034313 | 2.640518 | 0.4515066E+00 |
| 52 | -3.385167 | 6.348737 | 6.023795 | 0.4678527E+00 |
| 53 | -7.223854 | 3.925464 | 3.889816 | 0.4629166E+00 |
| 54 | -2.050432 | 3.000119 | 1.366727 | 0.4126051E+00 |
| 55 | -0.782812 | 2.167718 | 1.780314 | 0.4585989E+00 |
| 56 | -4.868258 | 1.600660 | -0.427606 | 0.4397290E+00 |
| 57 | -4.094415 | 3.656379 | 0.667148 | 0.4415770E+00 |
| 58 | -2.083567 | 4.998990 | 1.839628 | 0.4499414E+00 |
| 59 | -3.766201 | 7.152499 | 0.908272 | 0.4572271E+00 |
| 60 | -1.663024 | 7.289534 | 2.006011 | 0.4405488E+00 |
| 61 | 0.283701 | -0.222381 | 1.688843 | 0.4627606E+00 |
| 62 | 0.557024 | 5.226882 | 5.200246 | 0.4213786E+00 |
| 63 | -7.090404 | 5.699779 | 1.778013 | 0.4197488E+00 |
| 64 | -6.736935 | 4.446084 | 0.198426 | 0.4673153E+00 |
| 65 | -1.947343 | 11.908956 | 2.299800 | 0.4680048E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 66 | -7.129808 | 5.228515 | 1.539536 | 0.5257523E-01 | 0.1257445E+00 | 0.1169387E+00 | 0.4043520E+01 | 0.2033999E-01 | 0.4214284E-01 | -0.5284957E-01 | -0.1070672E-01 |
| 67 | -6.277207 | -1.046638 | -0.152003 | 0.2166830E+00 | 0.8694973E+00 | 0.2653746E+01 | 0.6195169E+01 | 0.2386406E-01 | 0.3693613E+00 | -0.5213483E+00 | -0.1519870E+00 |
| 69 | -5.303012 | 5.679089 | 3.153428 | 0.9490197E-01 | 0.3711226E+00 | 0.4315572E+00 | 0.3666242E+01 | 0.7119517E-01 | 0.1185465E+00 | -0.1443123E+00 | -0.2576583E-01 |
| 70 | -4.847024 | 6.578413 | 2.127374 | 0.3743429E-01 | 0.1443587E+00 | 0.5159298E-01 | 0.1999645E+01 | 0.1114737E-01 | 0.3608754E-01 | -0.3608540E-01 | 0.2137124E-05 |
| 72 | -2.578690 | 6.491517 | 4.129882 | 0.6222026E-01 | 0.2534798E+00 | 0.1753519E+00 | 0.2655968E+01 | 0.4368331E-01 | 0.7029807E-01 | -0.7722617E-01 | -0.6928106E-02 |
| 73 | -5.037538 | 7.652777 | 3.063870 | 0.1769426E+00 | 0.7671508E+00 | 0.1821002E+01 | 0.5009409E+01 | 0.3884386E-01 | 0.2879823E+00 | -0.3841769E+00 | -0.9619460E-01 |
| 76 | -3.939308 | 5.782755 | 1.149497 | 0.3120183E+00 | -0.1596177E+01 | 0.5423519E+01 | -0.6196770E+01 | 0.1963172E-01 | 0.1461015E+00 | -0.6912472E+00 | -0.5451458E+00 |
| 80 | -4.403615 | 6.397626 | 3.569727 | 0.1136943E+00 | 0.4382856E+00 | 0.6381053E+00 | 0.4195213E+01 | 0.9085044E-01 | 0.1496602E+00 | -0.1897489E+00 | -0.4008876E-01 |
| 81 | -3.907371 | 6.982356 | 0.931431 | 0.3305239E+00 | -0.1719684E+01 | 0.6169292E+01 | -0.6331441E+01 | 0.1843419E-01 | 0.1670559E+00 | -0.7640327E+00 | -0.5969769E+00 |
| 82 | -3.546412 | 5.104975 | 3.834756 | 0.1073397E+00 | 0.3861772E+00 | 0.5325538E+00 | 0.4326070E+01 | 0.1114307E+00 | 0.1339724E+00 | -0.1714006E+00 | -0.3742813E-01 |
| 84 | -2.281351 | 3.411771 | 1.483297 | 0.6763297E-01 | 0.1336040E+00 | 0.1918975E+00 | 0.5790611E+01 | 0.3512388E-01 | 0.5450270E-01 | -0.7560440E-01 | -0.2110170E-01 |
| 85 | -2.568526 | 4.328960 | 4.101209 | 0.1137439E+00 | 0.3955007E+00 | 0.5884952E+00 | 0.4652425E+01 | 0.9257721E-01 | 0.1425850E+00 | -0.1862949E+00 | -0.4370984E-01 |
| 86 | -2.244837 | 4.845188 | 1.811970 | 0.3246187E+00 | -0.1638239E+01 | 0.5726201E+01 | -0.6449483E+01 | 0.7984314E-03 | 0.1672017E+00 | -0.7439632E+00 | -0.5767615E+00 |
| 87 | -1.807211 | 5.552145 | 2.095154 | 0.2811880E-01 | 0.8943521E-01 | 0.3092654E-01 | 0.2003392E+01 | 0.3603465E-01 | 0.2237144E-01 | -0.2238408E-01 | -0.1263938E-04 |
| 94 | 0.957955 | -0.699141 | 4.287173 | 0.2174423E+00 | 0.8632068E+00 | 0.2660363E+01 | 0.6276799E+01 | 0.1724362E-01 | 0.3696251E+00 | -0.5234485E+00 | -0.1538234E+00 |
| 95 | 0.490897 | -0.188828 | 1.764909 | 0.3327591E+00 | -0.1691139E+01 | 0.6157755E+01 | -0.6511044E+01 | 0.7856397E-02 | 0.1769385E+00 | -0.7766616E+00 | -0.5997231E+00 |
| 96 | -0.228722 | -0.160922 | 2.330976 | 0.2325026E-01 | 0.9242040E-01 | 0.1859617E-01 | 0.1412185E+01 | 0.7489873E+00 | 0.2084151E-01 | -0.1857793E-01 | 0.2263588E-02 |
| 97 | 1.098686 | 0.046472 | 2.934995 | 0.1285858E+00 | 0.4831116E+00 | 0.8263840E+00 | 0.4672549E+01 | 0.1122608E+00 | 0.1745754E+00 | -0.2283729E+00 | -0.5379749E-01 |
| 99 | 0.488557 | 0.685624 | 4.667486 | 0.1349528E+00 | 0.4919770E+00 | 0.8936379E+00 | 0.4973224E+01 | 0.5638896E-01 | 0.1839425E+00 | -0.2448907E+00 | -0.6094823E-01 |
| 100 | 0.666489 | 1.279298 | 3.598399 | 0.4928782E-01 | 0.2040877E+00 | 0.1021176E+00 | 0.2237153E+01 | 0.8319664E-01 | 0.5303859E-01 | -0.5505526E-01 | -0.2016670E-02 |
| 102 | -5.529254 | -1.125524 | 1.118597 | 0.1317884E+00 | 0.5009950E+00 | 0.8816742E+00 | 0.4694344E+01 | 0.1167448E+00 | 0.1814926E+00 | -0.2377365E+00 | -0.5624387E-01 |
| 103 | -6.056968 | 0.300514 | 0.801038 | 0.1572214E-01 | 0.6174911E-01 | 0.6967809E-02 | 0.1101122E+01 | 0.3204887E+00 | 0.1312457E-01 | -0.1081187E-01 | 0.2312705E-02 |
| 104 | -4.491962 | -0.319950 | 0.731718 | 0.5193760E-01 | 0.2244686E+00 | 0.1251526E+00 | 0.2219528E+01 | 0.1472971E-01 | 0.5817036E-01 | -0.6022358E-01 | -0.2053217E-02 |
| 105 | -5.231060 | 0.028507 | -0.393898 | 0.1347411E+00 | 0.5230555E+00 | 0.9425012E+00 | 0.4665509E+01 | 0.1077698E+00 | 0.1888559E+00 | -0.2469480E+00 | -0.5809205E-01 |
| 106 | -4.654273 | -0.728629 | 3.070089 | 0.2743778E-01 | 0.8884250E-01 | 0.2924472E-01 | 0.1936009E+01 | 0.5879620E-01 | 0.2197375E-01 | -0.2173687E-01 | 0.2368792E-03 |
| 107 | -4.870222 | -1.482729 | -0.267030 | 0.2198150E+00 | 0.8253487E+00 | 0.2599171E+01 | 0.6684535E+01 | 0.4269508E-02 | 0.3674361E+00 | -0.5285351E+00 | -0.1610989E+00 |
| 108 | -4.121355 | 9.140082 | 2.491653 | 0.7267488E-01 | 0.3116516E+00 | 0.2643563E+00 | 0.2798450E+01 | 0.1246331E-01 | 0.8828117E-01 | -0.9864944E-01 | -0.1036826E-01 |
| 110 | -3.660829 | 3.900678 | 1.026977 | 0.3526309E-01 | 0.1114664E+00 | 0.5212288E-01 | 0.2344245E+01 | 0.3612641E-01 | 0.2946542E-01 | -0.3106425E-01 | -0.1598824E-02 |
| 112 | -3.894864 | 3.900293 | 4.697638 | 0.2260566E+00 | 0.9480547E+00 | 0.3025899E+01 | 0.6097361E+01 | 0.1118557E-02 | 0.3988687E+00 | -0.5607238E+00 | -0.1618551E+00 |
| 114 | -2.911864 | 3.154385 | 3.882619 | 0.9837057E-01 | 0.3564464E+00 | 0.4423410E+00 | 0.4052542E+01 | 0.8722710E-01 | 0.1195958E+00 | -0.1500800E+00 | -0.3048422E-01 |
| 115 | -3.156478 | 4.184642 | 2.745826 | 0.6482471E-01 | 0.2517287E+00 | 0.1809162E+00 | 0.2863615E+01 | 0.6863179E-01 | 0.7199037E-01 | -0.8104857E-01 | -0.9058199E-02 |
| 118 | -2.606780 | 10.548099 | 1.933082 | 0.1317486E+00 | 0.5146360E+00 | 0.9073113E+00 | 0.4567620E+01 | 0.1278507E+00 | 0.1837169E+00 | -0.2387748E+00 | -0.5505790E-01 |
| 120 | -1.470891 | 2.651042 | 4.297352 | 0.1076698E+00 | 0.4148462E+00 | 0.5648400E+00 | 0.4047773E+01 | 0.7974493E-01 | 0.1391079E+00 | -0.1745041E+00 | -0.3539629E-01 |
| 121 | -1.952727 | 2.794947 | 1.343143 | 0.2906309E+00 | -0.1391452E+01 | 0.4611746E+01 | -0.6315112E+01 | 0.1790528E-01 | 0.1342237E+00 | -0.6163104E+00 | -0.4820867E+00 |
| 123 | -1.143303 | 3.820198 | 4.521597 | 0.1128693E+00 | 0.4402556E+00 | 0.6295029E+00 | 0.4126054E+01 | 0.1247450E+00 | 0.1490642E+00 | -0.1880645E+00 | -0.3900029E-01 |
| 124 | -0.254719 | 1.993323 | 5.033072 | 0.1133405E+00 | 0.4258199E+00 | 0.6071557E+00 | 0.4295651E+01 | 0.1039160E+00 | 0.1471856E+00 | -0.1879162E+00 | -0.4073059E-01 |
| 125 | -0.428784 | 2.224197 | 2.324210 | 0.3049117E-01 | 0.1023168E+00 | 0.3901261E-01 | 0.2004271E+01 | 0.2100689E-01 | 0.2559741E-01 | -0.2561562E-01 | -0.1820799E-04 |
| 126 | -0.070916 | 2.602872 | 3.939743 | 0.1868194E+00 | 0.7140226E+00 | 0.1870873E+01 | 0.5892113E+01 | 0.8231864E-01 | 0.2942997E+00 | -0.4100937E+00 | -0.1157940E+00 |
| 127 | -0.177206 | 0.007988 | 3.440619 | 0.2699646E-01 | 0.1104918E+00 | 0.2590394E-01 | 0.1515169E+01 | 0.9633610E-01 | 0.2539088E-01 | -0.2315880E-01 | 0.2232079E-02 |
| 128 | -7.252671 | 3.732057 | 3.786174 | 0.3347442E+00 | -0.1743828E+01 | 0.6357618E+01 | -0.6377216E+01 | 0.2644415E-02 | 0.1727274E+00 | -0.7814119E+00 | -0.6086845E+00 |
| 129 | -6.681370 | 3.592272 | 1.457470 | 0.1128689E+00 | 0.4057425E+00 | 0.5988368E+00 | 0.4476996E+01 | 0.1217544E+00 | 0.1433116E+00 | -0.1851875E+00 | -0.4187594E-01 |
| 130 | -6.422140 | 2.030964 | 1.677621 | 0.2265093E+00 | 0.9337707E+00 | 0.2982854E+01 | 0.6211309E+01 | 0.1472717E-01 | 0.3972925E+00 | -0.5611424E+00 | -0.1638499E+00 |
| 131 | -6.758248 | 2.995776 | 2.744978 | 0.1346105E+00 | 0.5522308E+00 | 0.9950950E+00 | 0.4411884E+01 | 0.1352888E+00 | 0.1935542E+00 | -0.2490507E+00 | -0.5549652E-01 |
| 132 | -5.195759 | -1.123491 | 2.488421 | 0.3235191E+00 | -0.1636755E+01 | 0.5811227E+01 | -0.6418930E+01 | 0.8572789E-02 | 0.1649665E+00 | -0.7391219E+00 | -0.5741554E+00 |
| 135 | -3.710878 | 1.548121 | 2.838457 | 0.4762986E-01 | 0.1976789E+00 | 0.9801374E-01 | 0.2181650E+01 | 0.2742656E-02 | 0.5091591E-01 | -0.5241209E-01 | -0.1496180E-02 |
| 136 | -3.291003 | 0.376498 | 1.973769 | 0.1919303E+00 | 0.7715702E+00 | 0.2044178E+01 | 0.5703527E+01 | 0.7927300E-02 | 0.3119564E+00 | -0.4310202E+00 | -0.1190638E+00 |
| 137 | -3.450050 | 0.188390 | 3.414924 | 0.2105907E+00 | 0.8347748E+00 | 0.2476424E+01 | 0.6153315E+01 | 0.1349579E-01 | 0.3531555E+00 | -0.4976173E+00 | -0.1444618E+00 |
| 138 | -2.588885 | 1.541334 | 3.388721 | 0.8495534E-01 | 0.3470739E+00 | 0.3562682E+00 | 0.3259685E+01 | 0.5503721E-01 | 0.1049853E+00 | -0.1232021E+00 | -0.1821682E-01 |
| 139 | -2.240807 | 1.399753 | 2.026014 | 0.4073964E-01 | 0.1541421E+00 | 0.6143701E-01 | 0.2156356E+01 | 0.3035069E-01 | 0.3953974E-01 | -0.4054395E-01 | -0.1004207E-02 |
| 141 | 0.391049 | 5.723268 | 5.159567 | 0.5348394E-01 | 0.1339864E+00 | 0.1250593E+00 | 0.3904733E+01 | 0.1390982E-01 | 0.4413029E-01 | -0.5476397E-01 | -0.1063368E-01 |
| 142 | 1.929169 | 0.422910 | 4.145505 | 0.2210154E+00 | 0.8605125E+00 | 0.2712374E+01 | 0.6469841E+01 | 0.1744310E-01 | 0.3753929E+00 | -0.5356576E+00 | -0.1602647E+00 |
| 143 | -6.849453 | 4.399546 | 0.384063 | 0.3370447E+00 | -0.1740148E+01 | 0.6402708E+01 | -0.6464069E+01 | 0.7931361E-02 | 0.1786602E+00 | -0.7923575E+00 | -0.6136973E+00 |
| 145 | -1.610873 | 5.723765 | 4.393106 | 0.5168151E-01 | 0.2107989E+00 | 0.1163286E+00 | 0.2344068E+01 | 0.1090819E-01 | 0.5572178E-01 | -0.5874382E-01 | -0.3022046E-02 |
| 146 | -5.677070 | 3.807179 | 2.525010 | 0.5910842E-01 | 0.2506742E+00 | 0.1600409E+00 | 0.2465580E+01 | 0.1696807E-01 | 0.6753143E-01 | -0.7239430E-01 | -0.4862870E-02 |
| 147 | -5.700196 | 6.859730 | 4.151925 | 0.2222289E+00 | 0.8677748E+00 | 0.2739342E+01 | 0.6474514E+01 | 0.7023950E-02 | 0.3787300E+00 | -0.5405162E+00 | -0.1617863E+00 |
| 148 | -3.378177 | 7.632158 | 1.045264 | 0.3262802E-01 | 0.1074231E+00 | 0.4566910E-01 | 0.2137142E+01 | 0.4814736E-02 | 0.2746961E-01 | -0.2808346E-01 | -0.6138431E-03 |
| 149 | -4.458177 | 4.380858 | 3.416193 | 0.1234980E+00 | 0.4159702E+00 | 0.6867899E+00 | 0.5073611E+01 | 0.1051682E+00 | 0.1572647E+00 | -0.2105368E+00 | -0.5327212E-01 |
| 150 | -3.479486 | 5.183629 | 1.367507 | 0.4617510E-01 | 0.1186516E+00 | 0.8375759E-01 | 0.3451591E+01 | 0.2128577E-01 | 0.3683930E-01 | -0.4401570E-01 | -0.7176402E-02 |
| 151 | -2.661036 | 9.594027 | 4.262176 | 0.2238651E-01 | 0.8574999E-01 | 0.1940661E-01 | 0.1428970E+01 | 0.2385465E+00 | 0.1939726E-01 | -0.1735701E-01 | 0.2040243E-02 |
| 152 | -1.385303 | 6.740813 | 3.426828 | 0.1260130E+00 | 0.4701408E+00 | 0.7843085E+00 | 0.4642414E+01 | 0.9439270E-01 | 0.1692980E+00 | -0.2210607E+00 | -0.5176278E-01 |
| 154 | -0.666551 | 6.842709 | 4.797967 | 0.2089456E+00 | 0.8323074E+00 | 0.2452801E+01 | 0.6091412E+01 | 0.4609719E-01 | 0.3499649E+00 | -0.4918529E+00 | -0.1418880E+00 |
| 156 | -2.046859 | 0.212032 | 2.895019 | 0.2017505E+00 | 0.8055287E+00 | 0.2260666E+01 | 0.5936855E+01 | 0.9470771E-02 | 0.3335176E+00 | -0.4656530E+00 | -0.1321354E+00 |
| 157 | 0.148259 | 3.674226 | 4.911823 | 0.1499583E+00 | 0.5933708E+00 | 0.1223989E+01 | 0.4915539E+01 | 0.1183781E+00 | 0.2204259E+00 | -0.2925090E+00 | -0.7208315E-01 |
| 158 | -7.065714 | 5.890259 | 1.897448 | 0.2975886E+00 | -0.1462666E+01 | 0.4918659E+01 | -0.6249256E+01 | 0.6583777E-02 | 0.1370796E+00 | -0.6398259E+00 | -0.5027462E+00 |
| 159 | -5.240867 | 2.617097 | 2.450029 | 0.1425970E+00 | 0.5625948E+00 | 0.1078255E+01 | 0.4767250E+01 | 0.8539168E-01 | 0.2055171E+00 | -0.2703854E+00 | -0.6486835E-01 |
| 161 | -5.483644 | 3.073473 | 1.144503 | 0.1203726E+00 | 0.4568020E+00 | 0.7177567E+00 | 0.4426882E+01 | 0.9164467E-01 | 0.1603923E+00 | -0.2065842E+00 | -0.4619185E-01 |
| 162 | -3.524090 | 10.301518 | 3.013938 | 0.1301281E+00 | 0.5179731E+00 | 0.8889351E+00 | 0.4445540E+01 | 0.9732972E-01 | 0.1822734E+00 | -0.2350536E+00 | -0.5278017E-01 |
| 163 | -4.057521 | 10.277508 | 1.495858 | 0.2264900E+00 | 0.8474798E+00 | 0.2769890E+01 | 0.6842777E+01 | 0.1824734E-01 | 0.3828764E+00 | -0.5538829E+00 | -0.1710065E+00 |
| 164 | -2.055294 | 6.777405 | 5.330566 | 0.1265300E+00 | 0.4897475E+00 | 0.8221595E+00 | 0.4487074E+01 | 0.1260129E+00 | 0.1731885E+00 | -0.2239401E+00 | -0.5075160E-01 |
| 165 | -1.699280 | 7.848425 | 4.308454 | 0.2135035E+00 | 0.8623496E+00 | 0.2597739E+01 | 0.6094499E+01 | 0.1221504E-01 | 0.3627078E+00 | -0.5098282E+00 | -0.1471204E+00 |
| 166 | -6.209072 | 6.622240 | 2.761543 | 0.1454388E+00 | 0.5652671E+00 | 0.1122212E+01 | 0.4903354E+01 | 0.1234105E+00 | 0.2096989E+00 | -0.2780810E+00 | -0.6838210E-01 |
| 167 | -2.989059 | 9.170153 | 1.632465 | 0.1995726E+00 | 0.7857908E+00 | 0.2195827E+01 | 0.5976878E+01 | 0.5172649E-01 | 0.3266558E+00 | -0.4568639E+00 | -0.1302081E+00 |
| 169 | -4.285530 | 3.561854 | 0.603447 | 0.3187160E+00 | -0.1638730E+01 | 0.5681089E+01 | -0.6253341E+01 | 0.6818032E-02 | 0.1538591E+00 | -0.7174008E+00 | -0.5635417E+00 |
| 170 | -3.176678 | 6.421975 | 6.053232 | 0.3364607E+00 | -0.1717210E+01 | 0.6331591E+01 | -0.6531513E+01 | 0.8753916E-02 | 0.1811308E+00 | -0.7915640E+00 | -0.6104332E+00 |
| 171 | -1.995747 | 7.712117 | 1.766396 | 0.3993243E-01 | 0.1159428E+00 | 0.6785768E-01 | 0.2772760E+01 | 0.1120386E-01 | 0.3271886E-01 | -0.3645203E-01 | -0.3733167E-02 |
| 172 | -4.903925 | 2.148660 | -0.143188 | 0.3399064E-01 | 0.1029140E+00 | 0.4775590E-01 | 0.2388202E+01 | 0.3011255E-01 | 0.2739313E-01 | -0.2905778E-01 | -0.1664641E-02 |
| 173 | -0.864317 | 2.871719 | 5.694755 | 0.1269183E+00 | 0.4929790E+00 | 0.8225711E+00 | 0.4480489E+01 | 0.1477416E+00 | 0.1741959E+00 | -0.2251471E+00 | -0.5095120E-01 |
| 174 | -0.971089 | 2.147452 | 1.662332 | 0.3312129E+00 | -0.1709935E+01 | 0.6129900E+01 | -0.6389676E+01 | 0.1560679E-01 | 0.1702580E+00 | -0.7679998E+00 | -0.5977418E+00 |
| 175 | -1.032905 | 2.154102 | 6.847972 | 0.3358409E+00 | -0.1736872E+01 | 0.6382361E+01 | -0.6437759E+01 | 0.7598958E-02 | 0.1764198E+00 | -0.7870576E+00 | -0.6106378E+00 |
| 176 | -4.043149 | 3.179509 | 3.334706 | 0.9152188E-01 | 0.3360216E+00 | 0.3813147E+00 | 0.3811719E+01 | 0.5671011E-01 | 0.1093711E+00 | -0.1347368E+00 | -0.2536569E-01 |
| 177 | -1.932796 | 11.720284 | 2.181742 | 0.3356798E+00 | -0.1713057E+01 | 0.6336493E+01 | -0.6522039E+01 | 0.5574928E-02 | 0.1800165E+00 | -0.7882973E+00 | -0.6082808E+00 |
| 178 | -3.245086 | 10.283914 | 4.342005 | 0.3304824E+00 | -0.1696398E+01 | 0.6135624E+01 | -0.6417009E+01 | 0.2259812E-02 | 0.1708420E+00 | -0.7657835E+00 | -0.5949415E+00 |
| 179 | 0.610198 | 5.009588 | 5.178697 | 0.2997643E+00 | -0.1494247E+01 | 0.5062491E+01 | -0.6191897E+01 | 0.7784873E-02 | 0.1364682E+00 | -0.6464983E+00 | -0.5100301E+00 |
| 180 | -4.915630 | 1.410920 | -0.536797 | 0.3151131E+00 | -0.1595746E+01 | 0.5548167E+01 | -0.6301251E+01 | 0.7959384E-02 | 0.1530088E+00 | -0.7049542E+00 | -0.5519454E+00 |
| 181 | -1.562486 | 7.126908 | 2.124279 | 0.3160754E+00 | -0.1592009E+01 | 0.5492758E+01 | -0.6348222E+01 | 0.7043873E-02 | 0.1557663E+00 | -0.7095348E+00 | -0.5537685E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 68 | -6.387812 | 4.990046 | 2.131794 | 0.1161431E-01 | 0.5027297E-01 | 0.2204854E-02 | 0.8164587E+00 | -0.1556877E+01 | 0.1008907E-01 | -0.7609898E-02 | 0.2479172E-02 |
| 71 | -4.515616 | 5.526717 | 3.430987 | 0.4289839E-01 | 0.1770836E+00 | 0.4318878E-01 | 0.2045674E+01 | -0.3929783E+01 | 0.4460790E-01 | -0.4494491E-01 | -0.3370053E-03 |
| 74 | -3.982157 | 7.814602 | 1.741203 | 0.1040354E-01 | 0.4510712E-01 | 0.1634762E-02 | 0.7574195E+00 | -0.1454825E+01 | 0.8941395E-02 | -0.6606011E-02 | 0.2335384E-02 |
| 75 | -3.308562 | 7.891468 | 3.603222 | 0.4948748E-02 | 0.1927599E-01 | 0.2927508E-03 | 0.5137542E+00 | -0.1426192E+01 | 0.3625295E-02 | -0.2431592E-02 | 0.1193702E-02 |
| 78 | -2.795098 | 6.452295 | 1.767639 | 0.4449523E-02 | 0.1810792E-01 | 0.3146744E-03 | 0.4580719E+00 | -0.1741997E+01 | 0.3363600E-02 | -0.2200220E-02 | 0.1163379E-02 |
| 79 | -3.756419 | 5.579283 | 2.334101 | 0.9536925E-02 | 0.4033591E-01 | 0.1033792E-02 | 0.7327154E+00 | -0.1138346E+01 | 0.7954098E-02 | -0.5824220E-02 | 0.2129878E-02 |
| 83 | -2.181844 | 3.530214 | 4.106686 | 0.4170883E-01 | 0.1729342E+00 | 0.4072722E-01 | 0.1998844E+01 | -0.3667047E+01 | 0.4322522E-01 | -0.4321689E-01 | 0.8327927E-05 |
| 88 | -1.904395 | 5.173387 | 2.920412 | 0.9684956E-02 | 0.4149456E-01 | 0.1190688E-02 | 0.7307768E+00 | -0.1299580E+01 | 0.8179229E-02 | -0.5984819E-02 | 0.2194411E-02 |
| 89 | -2.339378 | 2.943529 | 2.491663 | 0.1023012E-01 | 0.4143509E-01 | 0.1405396E-02 | 0.8017626E+00 | -0.1478092E+01 | 0.8290061E-02 | -0.6221349E-02 | 0.2068711E-02 |
| 91 | -4.488657 | 1.609101 | 1.019968 | 0.4656980E-02 | 0.1725056E-01 | 0.2582114E-03 | 0.5187808E+00 | -0.1448523E+01 | 0.3247979E-02 | -0.2183318E-02 | 0.1064661E-02 |
| 92 | -0.444790 | 5.290418 | 4.814289 | 0.1156617E-01 | 0.5032536E-01 | 0.2108310E-02 | 0.8099822E+00 | -0.1494957E+01 | 0.1008600E-01 | -0.7590667E-02 | 0.2495336E-02 |
| 93 | 0.392719 | 1.408429 | 4.110076 | 0.3681142E-01 | 0.1477747E+00 | 0.2229849E-01 | 0.1899551E+01 | -0.1805049E+01 | 0.3632517E-01 | -0.3570667E-01 | 0.6184949E-03 |
| 98 | -1.017312 | 1.384467 | 3.366053 | 0.8147583E-02 | 0.3306873E-01 | 0.7472114E-03 | 0.6874540E+00 | -0.1242367E+01 | 0.6458673E-02 | -0.4650163E-02 | 0.1808510E-02 |
| 101 | -4.969457 | 1.122235 | 1.586343 | 0.5397076E-02 | 0.2068073E-01 | 0.3746967E-03 | 0.5533222E+00 | -0.1553361E+01 | 0.3923585E-02 | -0.2676987E-02 | 0.1246598E-02 |
| 111 | -4.196578 | 5.140556 | 2.054899 | 0.1086172E-01 | 0.4636719E-01 | 0.1782094E-02 | 0.7917107E+00 | -0.1487350E+01 | 0.9257424E-02 | -0.6923050E-02 | 0.2334374E-02 |
| 113 | -4.039643 | 3.432484 | 1.794142 | 0.1012561E-01 | 0.4524222E-01 | 0.1358700E-02 | 0.7218349E+00 | -0.1263766E+01 | 0.8901095E-02 | -0.6491636E-02 | 0.2409459E-02 |
| 116 | -2.492951 | 5.601047 | 2.758633 | 0.9542753E-02 | 0.4083661E-01 | 0.1090647E-02 | 0.7244687E+00 | -0.1249959E+01 | 0.8038804E-02 | -0.5868455E-02 | 0.2170349E-02 |
| 117 | -2.331064 | 5.716115 | 4.185862 | 0.2812186E-01 | 0.1131127E+00 | 0.1211999E-01 | 0.1584317E+01 | -0.1669959E+01 | 0.2631904E-01 | -0.2435991E-01 | 0.1959127E-02 |
| 119 | -1.227775 | 2.255912 | 2.830170 | 0.1053664E-01 | 0.4531739E-01 | 0.1509414E-02 | 0.7700495E+00 | -0.1361382E+01 | 0.9006925E-02 | -0.6684502E-02 | 0.2322423E-02 |
| 133 | -4.361589 | -0.480833 | 2.406166 | 0.1434430E-01 | 0.5788345E-01 | 0.3176131E-02 | 0.1008149E+01 | -0.1664114E+01 | 0.1207871E-01 | -0.9686548E-02 | 0.2392157E-02 |
| 140 | -3.332898 | 1.960668 | 3.220839 | 0.3030267E-01 | 0.1240933E+00 | 0.1556423E-01 | 0.1635560E+01 | -0.1785266E+01 | 0.2913896E-01 | -0.2725460E-01 | 0.1884358E-02 |
| 144 | -5.586684 | 1.643845 | 0.393805 | 0.9452036E-02 | 0.4031993E-01 | 0.1529483E-02 | 0.7221638E+00 | -0.1681541E+01 | 0.7933221E-02 | -0.5786460E-02 | 0.2146761E-02 |
| 153 | -2.071060 | 8.185057 | 2.712868 | 0.8629045E-02 | 0.3416414E-01 | 0.1100880E-02 | 0.7322295E+00 | -0.1685532E+01 | 0.6736356E-02 | -0.4931677E-02 | 0.1804679E-02 |
| 155 | -0.851160 | 1.354187 | 2.695554 | 0.7961218E-02 | 0.3235150E-01 | 0.7371893E-03 | 0.6761108E+00 | -0.1293344E+01 | 0.6303301E-02 | -0.4518725E-02 | 0.1784575E-02 |
| 160 | -5.070808 | 3.494668 | 2.818094 | 0.3615645E-01 | 0.1486220E+00 | 0.2762908E-01 | 0.1833044E+01 | -0.2706628E+01 | 0.3612162E-01 | -0.3508774E-01 | 0.1033887E-02 |
| 168 | -0.001585 | -0.061836 | 2.816504 | 0.2067789E-01 | 0.8043597E-01 | 0.7408010E-02 | 0.1334565E+01 | -0.2190047E+01 | 0.1787879E-01 | -0.1564859E-01 | 0.2230203E-02 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 77 | -3.855599 | 5.513269 | 2.340276 | 0.9521474E-02 | 0.4056259E-01 | 0.8512796E-03 | 0.7266543E+00 | -0.8453921E+00 | 0.7988555E-02 | -0.5836464E-02 | 0.2152091E-02 |
| 90 | -2.263834 | 5.383422 | 2.974209 | 0.9058614E-02 | 0.3986556E-01 | 0.6266192E-03 | 0.6804322E+00 | -0.6759451E+00 | 0.7774503E-02 | -0.5582615E-02 | 0.2191888E-02 |
| 109 | -3.050908 | 7.532599 | 2.770214 | 0.3612762E-02 | 0.1461882E-01 | 0.1068611E-03 | 0.4009588E+00 | -0.9022573E+00 | 0.2680700E-02 | -0.1706697E-02 | 0.9740037E-03 |
| 122 | -1.071096 | 1.517651 | 2.931577 | 0.7654105E-02 | 0.3149775E-01 | 0.4817858E-03 | 0.6503658E+00 | -0.2787329E+00 | 0.6103168E-02 | -0.4331900E-02 | 0.1771268E-02 |
| 134 | -4.756448 | 1.458007 | 1.041292 | 0.4583342E-02 | 0.1722129E-01 | 0.1742637E-03 | 0.5060399E+00 | -0.5572422E+00 | 0.3233325E-02 | -0.2161329E-02 | 0.1071996E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 131 | 1 | 13 | 1.947590 | 1.949072 | 25 |
| 2 | 128 | 1 | 53 | 0.981879 | 0.982017 | 22 |
| 3 | 108 | 2 | 10 | 2.178881 | 2.179206 | 26 |
| 4 | 73 | 2 | 12 | 1.821361 | 1.822002 | 25 |
| 5 | 82 | 3 | 22 | 2.051358 | 2.051427 | 24 |
| 6 | 176 | 3 | 23 | 2.113017 | 2.113257 | 25 |
| 7 | 114 | 3 | 24 | 2.086688 | 2.086853 | 25 |
| 8 | 112 | 3 | 29 | 1.735968 | 1.735972 | 22 |
| 9 | 85 | 3 | 43 | 2.031738 | 2.031811 | 25 |
| 10 | 149 | 3 | 48 | 2.001949 | 2.002137 | 25 |
| 11 | 115 | 3 | 49 | 2.270313 | 2.270436 | 27 |
| 12 | 175 | 4 | 45 | 0.981342 | 0.981405 | 17 |
| 13 | 104 | 5 | 11 | 2.314868 | 2.315554 | 28 |
| 14 | 136 | 5 | 18 | 1.797243 | 1.797533 | 22 |
| 15 | 147 | 6 | 12 | 1.744043 | 1.744052 | 25 |
| 16 | 76 | 7 | 14 | 1.007562 | 1.007702 | 21 |
| 17 | 150 | 7 | 49 | 1.718296 | 1.719664 | 24 |
| 18 | 67 | 8 | 11 | 1.752145 | 1.752173 | 22 |
| 19 | 163 | 9 | 10 | 1.737354 | 1.737393 | 21 |
| 20 | 167 | 10 | 28 | 1.786308 | 1.786611 | 22 |
| 21 | 162 | 10 | 36 | 1.964434 | 1.965678 | 23 |
| 22 | 118 | 10 | 40 | 1.956707 | 1.957957 | 25 |
| 23 | 105 | 11 | 20 | 1.945695 | 1.947430 | 27 |
| 24 | 103 | 11 | 35 | 2.820243 | 2.821326 | 31 |
| 25 | 102 | 11 | 41 | 1.956844 | 1.958424 | 25 |
| 26 | 107 | 11 | 52 | 1.748815 | 1.748881 | 23 |
| 27 | 70 | 12 | 14 | 2.495787 | 2.496260 | 29 |
| 28 | 80 | 12 | 22 | 2.016111 | 2.016372 | 23 |
| 29 | 166 | 12 | 31 | 1.915132 | 1.916793 | 23 |
| 30 | 69 | 12 | 48 | 2.092745 | 2.093034 | 25 |
| 31 | 161 | 13 | 17 | 2.002453 | 2.003754 | 23 |
| 32 | 159 | 13 | 23 | 1.924101 | 1.924404 | 23 |
| 33 | 129 | 13 | 32 | 2.033480 | 2.034200 | 25 |
| 34 | 130 | 13 | 35 | 1.733121 | 1.733160 | 22 |
| 35 | 146 | 13 | 48 | 2.282363 | 2.282531 | 27 |
| 36 | 81 | 14 | 59 | 0.989404 | 0.989520 | 21 |
| 37 | 154 | 15 | 26 | 1.767443 | 1.767581 | 23 |
| 38 | 141 | 15 | 62 | 1.626834 | 1.629801 | 24 |
| 39 | 165 | 16 | 26 | 1.757384 | 1.757450 | 23 |
| 40 | 151 | 16 | 42 | 2.016568 | 2.075650 | 27 |
| 41 | 172 | 17 | 56 | 1.821250 | 1.825408 | 24 |
| 42 | 169 | 17 | 57 | 0.997347 | 0.997418 | 17 |
| 43 | 135 | 18 | 23 | 2.361031 | 2.361371 | 27 |
| 44 | 138 | 18 | 24 | 2.127107 | 2.127440 | 25 |
| 45 | 156 | 18 | 25 | 1.779462 | 1.779655 | 23 |
| 46 | 137 | 18 | 27 | 1.765501 | 1.765530 | 22 |
| 47 | 139 | 18 | 50 | 2.463032 | 2.463847 | 27 |
| 48 | 120 | 19 | 24 | 2.039100 | 2.039457 | 25 |
| 49 | 126 | 19 | 30 | 1.818897 | 1.819616 | 26 |
| 50 | 157 | 19 | 34 | 1.899994 | 1.901905 | 23 |
| 51 | 124 | 19 | 37 | 2.026725 | 2.026796 | 24 |
| 52 | 123 | 19 | 43 | 2.023535 | 2.023661 | 25 |
| 53 | 173 | 19 | 45 | 1.976584 | 1.978327 | 25 |
| 54 | 180 | 20 | 56 | 0.999085 | 0.999251 | 19 |
| 55 | 142 | 21 | 39 | 1.744827 | 1.744874 | 25 |
| 56 | 72 | 22 | 26 | 2.256649 | 2.256916 | 29 |
| 57 | 127 | 25 | 39 | 2.591314 | 2.591764 | 29 |
| 58 | 96 | 25 | 61 | 2.052769 | 2.234763 | 27 |
| 59 | 145 | 26 | 43 | 2.336519 | 2.336675 | 27 |
| 60 | 164 | 26 | 46 | 1.976075 | 1.977769 | 23 |
| 61 | 152 | 26 | 47 | 1.981690 | 1.982509 | 26 |
| 62 | 106 | 27 | 44 | 1.909229 | 1.911736 | 27 |
| 63 | 148 | 28 | 59 | 1.821715 | 1.827945 | 24 |
| 64 | 171 | 28 | 60 | 1.749819 | 1.752230 | 24 |
| 65 | 100 | 30 | 39 | 2.358147 | 2.358851 | 27 |
| 66 | 125 | 30 | 55 | 1.855532 | 1.864719 | 27 |
| 67 | 158 | 31 | 63 | 1.016804 | 1.016922 | 19 |
| 68 | 66 | 32 | 63 | 1.650600 | 1.651663 | 24 |
| 69 | 143 | 32 | 64 | 0.981460 | 0.981571 | 20 |
| 70 | 97 | 33 | 39 | 1.970802 | 1.971900 | 25 |
| 71 | 95 | 33 | 61 | 0.983523 | 0.983615 | 19 |
| 72 | 179 | 34 | 62 | 1.013453 | 1.013558 | 16 |
| 73 | 178 | 36 | 42 | 0.985505 | 0.985581 | 16 |
| 74 | 99 | 37 | 39 | 1.954810 | 1.955530 | 26 |
| 75 | 94 | 38 | 39 | 1.751572 | 1.751604 | 24 |
| 76 | 177 | 40 | 65 | 0.979719 | 0.979904 | 18 |
| 77 | 132 | 41 | 44 | 0.992403 | 0.992559 | 24 |
| 78 | 170 | 46 | 51 | 0.979736 | 0.979833 | 18 |
| 79 | 87 | 47 | 58 | 1.915391 | 1.922971 | 27 |
| 80 | 181 | 47 | 60 | 1.001449 | 1.001563 | 18 |
| 81 | 84 | 49 | 54 | 1.559482 | 1.560731 | 22 |
| 82 | 110 | 49 | 57 | 1.797206 | 1.803859 | 24 |
| 83 | 86 | 49 | 58 | 0.992393 | 0.992419 | 16 |
| 84 | 121 | 50 | 54 | 1.030561 | 1.030671 | 17 |
| 85 | 174 | 50 | 55 | 0.989124 | 0.989204 | 18 |
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