GENERAL INFO
| Title: | /Mo Mo08O35-15H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115561 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H15Mo8O35 |
| 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 |
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 | -261.3225 | eV |
| Kinetic Energy | -43.3886 | eV |
| Coulomb (Steric+OrbInt) Energy | 277.4341 | eV |
| XC Energy | -329.4201 | eV |
| Solvation | -58.8629 | eV |
| Total Bonding Energy | -415.5600 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000038811 |
| Orthogonalized Fragments: | 0.00029425028259 |
| SCF: | 0.00018935404965 |
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 |
|---|---|---|---|
| -94.50447991 | 145.61400947 | 107.11596502 | 203.98128943 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 271.42056666 | 495.16738042 | 201.42704378 | -449.25040641 | -329.57199972 | 177.82983975 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 7.112932 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 47.494 | 40.311 | 226.572 | 314.377 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 201.678 | 203.455 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 210.137 | 216.098 | |
| G (kJ.mol-1 // kcal.mol-1) | -39633.9 // -9472.7 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | 2.567646 | -2.832699 | -4.417950 |
| O | -0.035814 | -2.887389 | -4.071361 |
| O | -0.179396 | -4.839451 | -6.123485 |
| O | 0.448421 | -2.067677 | -6.625710 |
| O | 1.903978 | -5.083583 | -4.281013 |
| O | 3.034965 | -7.725273 | -5.304854 |
| O | 0.688258 | -6.218593 | -1.880208 |
| O | 0.281766 | -7.133179 | -4.750401 |
| O | 1.873447 | -8.597933 | -2.888447 |
| O | 3.439196 | -6.250882 | -2.892486 |
| O | 4.811968 | -4.547142 | -4.619386 |
| O | 2.372739 | -4.168539 | -1.505570 |
| O | 3.529832 | -10.507807 | -2.056307 |
| O | 1.097470 | -10.419979 | -0.496635 |
| O | 1.947193 | -0.078564 | -4.667172 |
| O | 5.079001 | -4.653897 | -1.990967 |
| O | 7.375385 | -3.338117 | -0.751062 |
| O | 6.619679 | -6.477712 | -0.311423 |
| O | 2.039818 | -7.819745 | -0.076845 |
| O | 4.135858 | -2.481737 | -2.673214 |
| O | 3.540396 | -10.106073 | 0.811359 |
| O | 6.447459 | -0.819097 | -1.448521 |
| O | 1.501171 | -1.589514 | -2.264795 |
| O | 6.246058 | -6.878751 | -3.155600 |
| O | 4.546878 | -8.127218 | -1.177221 |
| O | 4.609766 | -0.755174 | -4.618805 |
| O | 6.661921 | -2.758212 | -3.461642 |
| O | 4.707569 | -2.641514 | -0.096819 |
| O | 2.460632 | -3.955130 | -6.801077 |
| O | 3.720927 | -5.864775 | -0.013978 |
| O | 3.386969 | 0.383863 | -2.252447 |
| O | -0.833486 | -0.469577 | -4.860855 |
| O | -1.129504 | 0.212399 | -7.627327 |
| O | 0.328498 | 1.885037 | -6.003898 |
| O | 1.770343 | 0.001000 | -7.529038 |
| Mo | 3.505734 | -4.247101 | -3.425725 |
| Mo | 2.610787 | -9.496020 | -0.564637 |
| Mo | 5.301109 | -6.513709 | -1.460351 |
| Mo | 6.040412 | -2.523743 | -1.565924 |
| Mo | 2.975639 | -0.851992 | -3.439036 |
| Mo | 0.859940 | -3.494781 | -5.557791 |
| Mo | 2.074058 | -7.158696 | -3.942226 |
| Mo | 0.140486 | 0.182906 | -6.411327 |
| H | 1.116979 | -6.840948 | -1.227957 |
| H | 6.108543 | -3.441605 | -3.924791 |
| H | 0.914385 | -2.126255 | -2.883839 |
| H | 5.283560 | -1.383084 | -4.264332 |
| H | 3.299302 | -9.990769 | -2.859508 |
| H | 3.275097 | -3.985141 | -6.259973 |
| H | 2.046679 | -3.230176 | -1.522584 |
| H | 3.059034 | -6.658076 | -0.009284 |
| H | 3.216596 | -5.120967 | -0.503506 |
| H | 3.908660 | -3.063641 | -0.495330 |
| H | 1.232417 | -5.372645 | -1.766524 |
| H | 5.915109 | -6.201786 | -3.795102 |
| H | 2.001233 | -0.952841 | -7.477248 |
| H | -0.526575 | -1.381964 | -4.532013 |
| H | 0.105358 | -6.266563 | -5.225147 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 58 |
| 3,-1 | 80 |
| 3,+1 | 29 |
| 3,+3 | 6 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 2.567646 | -2.832699 | -4.417950 | 0.3190962E+03 |
| 2 | -0.035814 | -2.887389 | -4.071361 | 0.3192183E+03 |
| 3 | -0.179396 | -4.839451 | -6.123485 | 0.3192832E+03 |
| 4 | 0.448421 | -2.067677 | -6.625710 | 0.3191520E+03 |
| 5 | 1.903978 | -5.083583 | -4.281013 | 0.3190712E+03 |
| 6 | 3.034965 | -7.725273 | -5.304854 | 0.3193703E+03 |
| 7 | 0.688258 | -6.218593 | -1.880208 | 0.3185721E+03 |
| 8 | 0.281766 | -7.133179 | -4.750401 | 0.3187720E+03 |
| 9 | 1.873447 | -8.597933 | -2.888447 | 0.3193006E+03 |
| 10 | 3.439196 | -6.250882 | -2.892486 | 0.3190610E+03 |
| 11 | 4.811968 | -4.547142 | -4.619386 | 0.3193640E+03 |
| 12 | 2.372739 | -4.168539 | -1.505570 | 0.3187189E+03 |
| 13 | 3.529832 | -10.507807 | -2.056307 | 0.3187889E+03 |
| 14 | 1.097470 | -10.419979 | -0.496635 | 0.3193131E+03 |
| 15 | 1.947193 | -0.078564 | -4.667172 | 0.3193306E+03 |
| 16 | 5.079001 | -4.653897 | -1.990967 | 0.3190905E+03 |
| 17 | 7.375385 | -3.338117 | -0.751062 | 0.3193874E+03 |
| 18 | 6.619679 | -6.477712 | -0.311423 | 0.3194231E+03 |
| 19 | 2.039818 | -7.819745 | -0.076845 | 0.3191478E+03 |
| 20 | 4.135858 | -2.481737 | -2.673214 | 0.3190274E+03 |
| 21 | 3.540396 | -10.106073 | 0.811359 | 0.3193350E+03 |
| 22 | 6.447459 | -0.819097 | -1.448521 | 0.3193977E+03 |
| 23 | 1.501171 | -1.589514 | -2.264795 | 0.3188083E+03 |
| 24 | 6.246058 | -6.878751 | -3.155600 | 0.3187822E+03 |
| 25 | 4.546878 | -8.127218 | -1.177221 | 0.3193013E+03 |
| 26 | 4.609766 | -0.755174 | -4.618805 | 0.3187877E+03 |
| 27 | 6.661921 | -2.758212 | -3.461642 | 0.3187759E+03 |
| 28 | 4.707569 | -2.641514 | -0.096819 | 0.3187917E+03 |
| 29 | 2.460632 | -3.955130 | -6.801077 | 0.3187596E+03 |
| 30 | 3.720927 | -5.864775 | -0.013978 | 0.3185748E+03 |
| 31 | 3.386969 | 0.383863 | -2.252447 | 0.3193855E+03 |
| 32 | -0.833486 | -0.469577 | -4.860855 | 0.3188012E+03 |
| 33 | -1.129504 | 0.212399 | -7.627327 | 0.3193786E+03 |
| 34 | 0.328498 | 1.885037 | -6.003898 | 0.3193948E+03 |
| 35 | 1.770343 | 0.001000 | -7.529038 | 0.3188191E+03 |
| 36 | 3.505734 | -4.247101 | -3.425725 | 0.1242811E+06 |
| 37 | 2.610787 | -9.496020 | -0.564637 | 0.1242825E+06 |
| 38 | 5.301109 | -6.513709 | -1.460351 | 0.1242817E+06 |
| 39 | 6.040412 | -2.523743 | -1.565924 | 0.1242820E+06 |
| 40 | 2.975639 | -0.851992 | -3.439036 | 0.1242819E+06 |
| 41 | 0.859940 | -3.494781 | -5.557791 | 0.1242820E+06 |
| 42 | 2.074058 | -7.158696 | -3.942226 | 0.1242822E+06 |
| 43 | 0.140486 | 0.182906 | -6.411327 | 0.1242823E+06 |
| 44 | 1.116979 | -6.840948 | -1.227957 | 0.4469551E+00 |
| 45 | 6.108543 | -3.441605 | -3.924791 | 0.4506896E+00 |
| 46 | 0.914385 | -2.126255 | -2.883839 | 0.4355857E+00 |
| 47 | 5.283560 | -1.383084 | -4.264332 | 0.4606183E+00 |
| 48 | 3.299302 | -9.990769 | -2.859508 | 0.4658804E+00 |
| 49 | 3.275097 | -3.985141 | -6.259973 | 0.4749250E+00 |
| 50 | 2.046679 | -3.230176 | -1.522584 | 0.4492327E+00 |
| 51 | 3.059034 | -6.658076 | -0.009284 | 0.4103460E+00 |
| 52 | 3.216596 | -5.120967 | -0.503506 | 0.4143368E+00 |
| 53 | 3.908660 | -3.063641 | -0.495330 | 0.4571375E+00 |
| 54 | 1.232417 | -5.372645 | -1.766524 | 0.4291467E+00 |
| 55 | 5.915109 | -6.201786 | -3.795102 | 0.4572291E+00 |
| 56 | 2.001233 | -0.952841 | -7.477248 | 0.4646436E+00 |
| 57 | -0.526575 | -1.381964 | -4.532013 | 0.4242476E+00 |
| 58 | 0.105358 | -6.266563 | -5.225147 | 0.4362488E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 59 | 1.076417 | 0.032749 | -5.510728 | 0.3152866E-01 | 0.1313176E+00 | 0.3841535E-01 | 0.1651198E+01 | 0.2121486E-01 | 0.3092091E-01 | -0.2901242E-01 | 0.1908492E-02 |
| 63 | -0.358462 | -1.872585 | -4.396850 | 0.5223682E-01 | 0.1283036E+00 | 0.1109808E+00 | 0.3920446E+01 | 0.1273720E-01 | 0.4234258E-01 | -0.5260926E-01 | -0.1026668E-01 |
| 64 | 0.019554 | -5.790679 | -5.520427 | 0.4396700E-01 | 0.1239815E+00 | 0.8210190E-01 | 0.3044160E+01 | 0.6673371E-02 | 0.3638941E-01 | -0.4178343E-01 | -0.5394024E-02 |
| 65 | 0.310775 | -4.220600 | -5.853817 | 0.1973711E+00 | 0.7710014E+00 | 0.2132178E+01 | 0.5979945E+01 | 0.2399928E-01 | 0.3206063E+00 | -0.4484623E+00 | -0.1278560E+00 |
| 66 | 0.309944 | -0.990385 | -6.502139 | 0.5791066E-01 | 0.2421255E+00 | 0.1525257E+00 | 0.2467006E+01 | 0.4090003E-02 | 0.6524279E-01 | -0.6995420E-01 | -0.4711419E-02 |
| 69 | 2.733676 | -9.476863 | -2.731387 | 0.2620437E-01 | 0.1020775E+00 | 0.2473779E-01 | 0.1560652E+01 | 0.5196494E+00 | 0.2365072E-01 | -0.2178208E-01 | 0.1868645E-02 |
| 70 | 1.133070 | -7.115779 | -4.372082 | 0.1293432E+00 | 0.4947799E+00 | 0.8515944E+00 | 0.4607234E+01 | 0.1062689E+00 | 0.1774453E+00 | -0.2311955E+00 | -0.5375029E-01 |
| 71 | 1.435792 | -7.170159 | -0.844557 | 0.3841662E-01 | 0.1140096E+00 | 0.6131331E-01 | 0.2643648E+01 | 0.5220216E-02 | 0.3155998E-01 | -0.3461757E-01 | -0.3057583E-02 |
| 72 | 2.660613 | -4.689118 | -3.870992 | 0.1238901E+00 | 0.4266893E+00 | 0.6995357E+00 | 0.4972360E+01 | 0.1355445E+00 | 0.1595171E+00 | -0.2123619E+00 | -0.5284477E-01 |
| 73 | 1.978023 | -6.074265 | -4.113178 | 0.9244587E-01 | 0.3571330E+00 | 0.4017880E+00 | 0.3646944E+01 | 0.6192284E-01 | 0.1137907E+00 | -0.1382981E+00 | -0.2450742E-01 |
| 74 | 1.378390 | -6.678186 | -2.883849 | 0.2628491E-01 | 0.9702031E-01 | 0.2094174E-01 | 0.1650421E+01 | 0.5179596E-01 | 0.2284190E-01 | -0.2142872E-01 | 0.1413179E-02 |
| 80 | 1.599764 | -4.979479 | -1.677846 | 0.4987993E-01 | 0.1258157E+00 | 0.1034598E+00 | 0.3701873E+01 | 0.3659870E-01 | 0.4037567E-01 | -0.4929743E-01 | -0.8921761E-02 |
| 81 | 1.405023 | -4.317485 | -4.901012 | 0.5819051E-01 | 0.2341941E+00 | 0.1474345E+00 | 0.2571131E+01 | 0.4980781E-02 | 0.6412167E-01 | -0.6969482E-01 | -0.5573148E-02 |
| 83 | 1.718640 | -3.733237 | -6.183101 | 0.9995353E-01 | 0.3854366E+00 | 0.4800128E+00 | 0.3848787E+01 | 0.1076610E+00 | 0.1260504E+00 | -0.1557416E+00 | -0.2969125E-01 |
| 88 | 4.862325 | -0.403675 | -1.930766 | 0.4188636E-02 | 0.1521858E-01 | 0.3651956E-03 | 0.4928258E+00 | 0.9975476E+00 | 0.2848935E-02 | -0.1893224E-02 | 0.9557105E-03 |
| 89 | 2.201714 | -1.257874 | -2.836248 | 0.1138539E+00 | 0.4310835E+00 | 0.6309777E+00 | 0.4275286E+01 | 0.9057525E-01 | 0.1486391E+00 | -0.1895074E+00 | -0.4086826E-01 |
| 91 | 2.238280 | -9.029081 | -1.764280 | 0.2690940E-01 | 0.1082270E+00 | 0.2493553E-01 | 0.1538570E+01 | 0.1797479E+00 | 0.2497596E-01 | -0.2289516E-01 | 0.2080798E-02 |
| 92 | 3.087630 | -10.007152 | -1.363694 | 0.1136702E+00 | 0.4327640E+00 | 0.6328328E+00 | 0.4247239E+01 | 0.9482359E-01 | 0.1487128E+00 | -0.1892347E+00 | -0.4052183E-01 |
| 93 | 3.108936 | -9.822070 | 0.172110 | 0.2080380E+00 | 0.8072697E+00 | 0.2370031E+01 | 0.6234938E+01 | 0.1151390E-01 | 0.3442648E+00 | -0.4867122E+00 | -0.1424474E+00 |
| 96 | 2.947391 | -4.805483 | -0.814240 | 0.5560698E-01 | 0.1322506E+00 | 0.1320071E+00 | 0.4221153E+01 | 0.1949108E-01 | 0.4530218E-01 | -0.5754172E-01 | -0.1223953E-01 |
| 97 | 3.375776 | -3.472152 | -0.860499 | 0.1740423E-01 | 0.5720027E-01 | 0.9561564E-02 | 0.1408121E+01 | 0.6436357E-01 | 0.1288941E-01 | -0.1147876E-01 | 0.1410652E-02 |
| 99 | 3.003081 | -3.503132 | -3.945100 | 0.1321247E+00 | 0.4825614E+00 | 0.8477880E+00 | 0.4894413E+01 | 0.1525826E+00 | 0.1788375E+00 | -0.2370347E+00 | -0.5819717E-01 |
| 103 | 3.602761 | -8.776052 | -0.891137 | 0.3814198E-01 | 0.1593847E+00 | 0.5935623E-01 | 0.1868552E+01 | 0.5253222E-01 | 0.3897323E-01 | -0.3810028E-01 | 0.8729502E-03 |
| 104 | 4.335833 | -6.378860 | -2.205204 | 0.4693134E-01 | 0.2033428E+00 | 0.9743330E-01 | 0.2069295E+01 | 0.6128181E-01 | 0.5142283E-01 | -0.5200994E-01 | -0.5871143E-03 |
| 105 | 4.474793 | -6.174241 | -0.728119 | 0.6716482E-01 | 0.2613451E+00 | 0.1992322E+00 | 0.2926186E+01 | 0.1737402E-01 | 0.7542186E-01 | -0.8550745E-01 | -0.1008559E-01 |
| 109 | 3.835331 | -3.318815 | -3.029268 | 0.1161279E+00 | 0.4169647E+00 | 0.6256957E+00 | 0.4568159E+01 | 0.1096143E+00 | 0.1488592E+00 | -0.1934772E+00 | -0.4461799E-01 |
| 110 | 5.543943 | -3.627949 | -1.785596 | 0.4681183E-01 | 0.1925693E+00 | 0.9208815E-01 | 0.2175799E+01 | 0.1055357E-01 | 0.4955289E-01 | -0.5096345E-01 | -0.1410565E-02 |
| 112 | 5.639413 | -3.808041 | -4.140924 | 0.3273614E-01 | 0.1020223E+00 | 0.4241517E-01 | 0.2262719E+01 | 0.4529415E-01 | 0.2662236E-01 | -0.2773916E-01 | -0.1116799E-02 |
| 114 | 5.785334 | -6.690008 | -2.360530 | 0.1269812E+00 | 0.4831791E+00 | 0.8114037E+00 | 0.4575138E+01 | 0.1138738E+00 | 0.1726386E+00 | -0.2244825E+00 | -0.5184387E-01 |
| 116 | 5.989447 | -6.354621 | -3.648089 | 0.3280614E+00 | -0.1655402E+01 | 0.5911620E+01 | -0.6495837E+01 | 0.6985150E-02 | 0.1721505E+00 | -0.7581514E+00 | -0.5860009E+00 |
| 117 | 6.005865 | -6.493799 | -0.844491 | 0.2178387E+00 | 0.8700811E+00 | 0.2684047E+01 | 0.6246141E+01 | 0.1437355E-01 | 0.3714573E+00 | -0.5253942E+00 | -0.1539370E+00 |
| 119 | 6.905913 | -4.888733 | -0.615883 | 0.5161720E-02 | 0.1901727E-01 | 0.6328046E-03 | 0.5586274E+00 | 0.5602733E+00 | 0.3612194E-02 | -0.2470070E-02 | 0.1142124E-02 |
| 120 | -0.539862 | 0.198373 | -7.063077 | 0.2139534E+00 | 0.8289069E+00 | 0.2514940E+01 | 0.6362672E+01 | 0.8469935E-02 | 0.3579038E+00 | -0.5085808E+00 | -0.1506770E+00 |
| 121 | 0.604556 | -2.370172 | -3.284785 | 0.4606203E-01 | 0.1254541E+00 | 0.8880763E-01 | 0.3251123E+01 | 0.7290519E-02 | 0.3790346E-01 | -0.4444340E-01 | -0.6539937E-02 |
| 122 | 0.644838 | -2.728556 | -6.117863 | 0.1771210E+00 | 0.7272208E+00 | 0.1754392E+01 | 0.5293345E+01 | 0.2370759E-01 | 0.2815964E+00 | -0.3813876E+00 | -0.9979121E-01 |
| 123 | 1.967855 | -7.919410 | -3.369280 | 0.1933939E+00 | 0.8022878E+00 | 0.2132236E+01 | 0.5555044E+01 | 0.3717647E-01 | 0.3194123E+00 | -0.4382526E+00 | -0.1188403E+00 |
| 124 | 2.313511 | -8.597068 | -0.315496 | 0.1768904E+00 | 0.6744923E+00 | 0.1648003E+01 | 0.5694778E+01 | 0.1315116E-01 | 0.2724605E+00 | -0.3762980E+00 | -0.1038375E+00 |
| 125 | 2.788115 | -6.668413 | -3.390117 | 0.1351545E+00 | 0.5208653E+00 | 0.9383158E+00 | 0.4709109E+01 | 0.9078494E-01 | 0.1890114E+00 | -0.2478064E+00 | -0.5879505E-01 |
| 128 | 2.923327 | -4.200219 | -2.427331 | 0.7106877E-01 | 0.2632076E+00 | 0.2129001E+00 | 0.3192366E+01 | 0.6094491E-01 | 0.7887857E-01 | -0.9195523E-01 | -0.1307666E-01 |
| 130 | 3.747843 | -4.195999 | -5.566834 | 0.1184321E-01 | 0.4214721E-01 | 0.4047665E-02 | 0.1006066E+01 | 0.4020809E+00 | 0.8791321E-02 | -0.7045841E-02 | 0.1745480E-02 |
| 131 | 4.315563 | -4.464573 | -2.670480 | 0.8144284E-01 | 0.2930512E+00 | 0.2830444E+00 | 0.3598249E+01 | 0.4073858E-01 | 0.9277817E-01 | -0.1122935E+00 | -0.1951536E-01 |
| 132 | 2.759163 | -1.884699 | -3.940064 | 0.6499195E-01 | 0.2660046E+00 | 0.1939204E+00 | 0.2721594E+01 | 0.2222338E-01 | 0.7449895E-01 | -0.8249676E-01 | -0.7997804E-02 |
| 134 | 3.461591 | -5.295613 | -3.147754 | 0.1020482E+00 | 0.3638566E+00 | 0.4709897E+00 | 0.4220451E+01 | 0.7567955E-01 | 0.1246277E+00 | -0.1582913E+00 | -0.3366356E-01 |
| 135 | 3.326737 | -5.284588 | -0.396368 | 0.2962781E+00 | -0.1490627E+01 | 0.4909608E+01 | -0.6087092E+01 | 0.1392515E-01 | 0.1296282E+00 | -0.6319133E+00 | -0.5022850E+00 |
| 136 | 3.583026 | -1.705121 | -3.047800 | 0.8425518E-01 | 0.3330738E+00 | 0.3348527E+00 | 0.3350172E+01 | 0.4828079E-01 | 0.1020062E+00 | -0.1207440E+00 | -0.1873779E-01 |
| 137 | 5.490477 | -5.593165 | -4.050870 | 0.1576454E-01 | 0.5429697E-01 | 0.8601501E-02 | 0.1257882E+01 | 0.6248795E-01 | 0.1189529E-01 | -0.1021635E-01 | 0.1678948E-02 |
| 138 | 5.168956 | -5.533194 | -1.744152 | 0.1344671E+00 | 0.5501157E+00 | 0.9561485E+00 | 0.4420985E+01 | 0.1063405E+00 | 0.1930215E+00 | -0.2485141E+00 | -0.5549259E-01 |
| 139 | 5.761078 | -1.870565 | -3.956090 | 0.1872233E-01 | 0.6143487E-01 | 0.1178711E-01 | 0.1480693E+01 | 0.5550383E-01 | 0.1402940E-01 | -0.1270008E-01 | 0.1329316E-02 |
| 140 | 6.341972 | -2.666624 | -2.566303 | 0.1171989E+00 | 0.4416165E+00 | 0.6751297E+00 | 0.4379658E+01 | 0.9311252E-01 | 0.1541915E+00 | -0.1979788E+00 | -0.4378734E-01 |
| 141 | 6.257129 | -1.611004 | -1.504206 | 0.2139966E+00 | 0.8649756E+00 | 0.2607027E+01 | 0.6099403E+01 | 0.1905748E-01 | 0.3639890E+00 | -0.5117342E+00 | -0.1477451E+00 |
| 142 | 0.395240 | -3.167611 | -4.760703 | 0.1757083E+00 | 0.7075904E+00 | 0.1699296E+01 | 0.5368073E+01 | 0.1615689E-01 | 0.2761983E+00 | -0.3754989E+00 | -0.9930066E-01 |
| 143 | 1.752791 | -3.164477 | -4.959128 | 0.8230813E-01 | 0.3107272E+00 | 0.3059219E+00 | 0.3453863E+01 | 0.3020723E-01 | 0.9650492E-01 | -0.1153280E+00 | -0.1882312E-01 |
| 144 | 1.868222 | -2.670109 | -1.804495 | 0.3137471E-01 | 0.9650109E-01 | 0.3714468E-01 | 0.2228678E+01 | 0.1998243E-01 | 0.2504476E-01 | -0.2596424E-01 | -0.9194845E-03 |
| 145 | 4.089668 | -2.968220 | -0.406266 | 0.3290325E+00 | -0.1674697E+01 | 0.6021129E+01 | -0.6452703E+01 | 0.8899891E-02 | 0.1711472E+00 | -0.7609686E+00 | -0.5898214E+00 |
| 146 | 5.048685 | -2.511783 | -2.144319 | 0.7266988E-01 | 0.2879180E+00 | 0.2401560E+00 | 0.3028784E+01 | 0.3587032E-01 | 0.8432141E-01 | -0.9666331E-01 | -0.1234190E-01 |
| 147 | 4.878723 | -7.366778 | -1.306387 | 0.1894989E+00 | 0.7789007E+00 | 0.2011655E+01 | 0.5531064E+01 | 0.5707749E-01 | 0.3093230E+00 | -0.4239209E+00 | -0.1145979E+00 |
| 148 | -0.355192 | -0.185984 | -5.592738 | 0.1361986E+00 | 0.5192052E+00 | 0.9510558E+00 | 0.4785148E+01 | 0.1032949E+00 | 0.1900539E+00 | -0.2503066E+00 | -0.6025264E-01 |
| 149 | 0.244646 | 1.093032 | -6.191392 | 0.2119852E+00 | 0.8617118E+00 | 0.2562394E+01 | 0.6026896E+01 | 0.2616052E-01 | 0.3600123E+00 | -0.5045966E+00 | -0.1445843E+00 |
| 150 | 1.021358 | -6.700130 | -1.373249 | 0.3216928E+00 | -0.1641798E+01 | 0.5755316E+01 | -0.6339121E+01 | 0.1841195E-01 | 0.1600152E+00 | -0.7304798E+00 | -0.5704647E+00 |
| 151 | 1.047748 | -2.005958 | -2.746141 | 0.3109404E+00 | -0.1536868E+01 | 0.5252815E+01 | -0.6398899E+01 | 0.6008156E-02 | 0.1536163E+00 | -0.6914495E+00 | -0.5378332E+00 |
| 152 | 3.351767 | -10.108238 | -2.675746 | 0.3339267E+00 | -0.1672616E+01 | 0.6128011E+01 | -0.6621688E+01 | 0.7806401E-02 | 0.1827116E+00 | -0.7835772E+00 | -0.6008657E+00 |
| 153 | 0.146684 | -6.459492 | -5.118371 | 0.3121118E+00 | -0.1567202E+01 | 0.5413275E+01 | -0.6314496E+01 | 0.8363991E-02 | 0.1511368E+00 | -0.6940739E+00 | -0.5429371E+00 |
| 154 | 1.111782 | -5.560594 | -1.790115 | 0.3071795E+00 | -0.1542952E+01 | 0.5243688E+01 | -0.6245697E+01 | 0.1913233E-01 | 0.1443751E+00 | -0.6744884E+00 | -0.5301133E+00 |
| 155 | 1.800656 | -9.990103 | -0.529833 | 0.2053772E+00 | 0.8056015E+00 | 0.2324808E+01 | 0.6115236E+01 | 0.5510713E-02 | 0.3395354E+00 | -0.4776704E+00 | -0.1381350E+00 |
| 156 | 3.087126 | -3.977879 | -6.384664 | 0.3391316E+00 | -0.1686305E+01 | 0.6279724E+01 | -0.6739444E+01 | 0.9496137E-02 | 0.1924808E+00 | -0.8065378E+00 | -0.6140571E+00 |
| 158 | 2.423704 | -0.449162 | -4.100690 | 0.1998075E+00 | 0.8467423E+00 | 0.2328126E+01 | 0.5557529E+01 | 0.4384468E-01 | 0.3371985E+00 | -0.4627114E+00 | -0.1255129E+00 |
| 159 | 5.129657 | -1.240275 | -4.343504 | 0.3307371E+00 | -0.1668593E+01 | 0.6018490E+01 | -0.6532323E+01 | 0.9504374E-02 | 0.1760590E+00 | -0.7692664E+00 | -0.5932073E+00 |
| 160 | 5.321932 | -2.597430 | -0.810797 | 0.1239696E+00 | 0.4623301E+00 | 0.7608113E+00 | 0.4593951E+01 | 0.1189273E+00 | 0.1655517E+00 | -0.2155210E+00 | -0.4996924E-01 |
| 161 | 6.232628 | -3.287664 | -3.818521 | 0.3233326E+00 | -0.1632255E+01 | 0.5774020E+01 | -0.6430443E+01 | 0.8895150E-02 | 0.1652960E+00 | -0.7386557E+00 | -0.5733598E+00 |
| 162 | 6.753129 | -2.965170 | -1.130738 | 0.2108634E+00 | 0.8510728E+00 | 0.2524434E+01 | 0.6048509E+01 | 0.2254614E-01 | 0.3563339E+00 | -0.4998996E+00 | -0.1435657E+00 |
| 163 | 1.000161 | 0.061618 | -6.990396 | 0.1246854E+00 | 0.4625756E+00 | 0.7656747E+00 | 0.4635780E+01 | 0.1194150E+00 | 0.1664459E+00 | -0.2172479E+00 | -0.5080199E-01 |
| 164 | 3.204906 | -6.481815 | -0.011443 | 0.2877952E+00 | -0.1377550E+01 | 0.4561600E+01 | -0.6275454E+01 | 0.1423983E-01 | 0.1306063E+00 | -0.6055999E+00 | -0.4749937E+00 |
| 165 | -0.593758 | -1.176698 | -4.608036 | 0.2981820E+00 | -0.1429092E+01 | 0.4846036E+01 | -0.6417347E+01 | 0.7911044E-02 | 0.1439421E+00 | -0.6451570E+00 | -0.5012150E+00 |
| 167 | 3.194969 | -0.193340 | -2.801316 | 0.2110674E+00 | 0.8666216E+00 | 0.2566189E+01 | 0.5949568E+01 | 0.1255526E-01 | 0.3592713E+00 | -0.5018872E+00 | -0.1426159E+00 |
| 168 | 3.844082 | -0.824230 | -4.044758 | 0.1148301E+00 | 0.4413380E+00 | 0.6549328E+00 | 0.4235793E+01 | 0.1191298E+00 | 0.1514487E+00 | -0.1925629E+00 | -0.4111419E-01 |
| 169 | 2.588930 | -7.461742 | -4.672547 | 0.2127723E+00 | 0.8229642E+00 | 0.2481824E+01 | 0.6349763E+01 | 0.7305315E-02 | 0.3548952E+00 | -0.5040493E+00 | -0.1491541E+00 |
| 170 | 2.743816 | -7.024093 | -0.035427 | 0.6698068E-01 | 0.1359636E+00 | 0.1927180E+00 | 0.5598947E+01 | 0.5054114E-02 | 0.5437949E-01 | -0.7476807E-01 | -0.2038858E-01 |
| 171 | 4.208400 | -4.410490 | -4.056590 | 0.1962969E+00 | 0.7884507E+00 | 0.2153458E+01 | 0.5794657E+01 | 0.2008750E-01 | 0.3217752E+00 | -0.4464377E+00 | -0.1246625E+00 |
| 172 | 1.947479 | -0.736476 | -7.488266 | 0.3337130E+00 | -0.1694334E+01 | 0.6208717E+01 | -0.6529844E+01 | 0.9021341E-02 | 0.1786000E+00 | -0.7807834E+00 | -0.6021834E+00 |
| 173 | 2.121358 | -3.442807 | -1.517658 | 0.3238290E+00 | -0.1620802E+01 | 0.5649264E+01 | -0.6492459E+01 | 0.4659597E-02 | 0.1683243E+00 | -0.7418493E+00 | -0.5735249E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 60 | 0.745982 | -5.526172 | -5.039408 | 0.1280723E-01 | 0.5397479E-01 | 0.2560909E-02 | 0.8950506E+00 | -0.1561787E+01 | 0.1100872E-01 | -0.8523746E-02 | 0.2484975E-02 |
| 62 | -0.079441 | -1.800296 | -5.285211 | 0.1489057E-01 | 0.6539161E-01 | 0.3928129E-02 | 0.9497511E+00 | -0.1635020E+01 | 0.1348634E-01 | -0.1062478E-01 | 0.2861561E-02 |
| 67 | 0.909451 | -1.420656 | -4.437889 | 0.4974299E-02 | 0.1960272E-01 | 0.3071303E-03 | 0.5095459E+00 | -0.1190432E+01 | 0.3683307E-02 | -0.2465934E-02 | 0.1217373E-02 |
| 68 | 1.622414 | -7.691730 | -1.664998 | 0.9385621E-02 | 0.3799988E-01 | 0.1267195E-02 | 0.7573024E+00 | -0.1565347E+01 | 0.7532372E-02 | -0.5564773E-02 | 0.1967598E-02 |
| 75 | 2.206011 | -6.013552 | -0.937103 | 0.4602123E-02 | 0.2031101E-01 | 0.3286801E-03 | 0.4319948E+00 | -0.1426666E+01 | 0.3750763E-02 | -0.2423772E-02 | 0.1326990E-02 |
| 76 | 5.478596 | -3.896619 | -3.237165 | 0.1187129E-01 | 0.4996540E-01 | 0.1891646E-02 | 0.8520016E+00 | -0.1362815E+01 | 0.1010134E-01 | -0.7711334E-02 | 0.2390008E-02 |
| 77 | 2.185856 | -5.595970 | -2.265076 | 0.1019701E-01 | 0.4409510E-01 | 0.1564056E-02 | 0.7493373E+00 | -0.1444280E+01 | 0.8725938E-02 | -0.6428100E-02 | 0.2297837E-02 |
| 78 | 1.763460 | -5.217052 | -2.710568 | 0.9461100E-02 | 0.3997416E-01 | 0.1221781E-02 | 0.7295749E+00 | -0.1352292E+01 | 0.7877533E-02 | -0.5761525E-02 | 0.2116007E-02 |
| 82 | 6.598538 | -4.832437 | -0.856777 | 0.4900557E-02 | 0.1880183E-01 | 0.3598628E-03 | 0.5181897E+00 | -0.1885900E+01 | 0.3539593E-02 | -0.2378729E-02 | 0.1160864E-02 |
| 84 | 3.370674 | -5.423398 | -1.580258 | 0.9860791E-02 | 0.4483951E-01 | 0.1286032E-02 | 0.6968489E+00 | -0.1144481E+01 | 0.8775183E-02 | -0.6340489E-02 | 0.2434694E-02 |
| 85 | 1.883971 | -3.890758 | -4.646673 | 0.3527317E-01 | 0.1425972E+00 | 0.2018522E-01 | 0.1833340E+01 | -0.1740745E+01 | 0.3465908E-01 | -0.3366887E-01 | 0.9902181E-03 |
| 86 | 1.487590 | -1.617199 | -5.207928 | 0.5736382E-02 | 0.2143736E-01 | 0.3343369E-03 | 0.5908882E+00 | -0.1337346E+01 | 0.4100688E-02 | -0.2842037E-02 | 0.1258651E-02 |
| 87 | 2.676506 | -2.658486 | -2.200649 | 0.1137460E-01 | 0.4713318E-01 | 0.1567065E-02 | 0.8410979E+00 | -0.1321099E+01 | 0.9507348E-02 | -0.7231400E-02 | 0.2275948E-02 |
| 90 | 2.584249 | -9.404848 | -2.098127 | 0.2129834E-01 | 0.8135361E-01 | 0.7166427E-02 | 0.1386158E+01 | -0.1973349E+01 | 0.1825764E-01 | -0.1617688E-01 | 0.2080761E-02 |
| 94 | 2.726794 | -5.600387 | -3.595721 | 0.4314620E-01 | 0.1779969E+00 | 0.4716083E-01 | 0.2054810E+01 | -0.9602038E+01 | 0.4490573E-01 | -0.4531223E-01 | -0.4064998E-03 |
| 95 | 2.613275 | -6.860126 | -1.477736 | 0.4271952E-02 | 0.1688953E-01 | 0.2224583E-03 | 0.4588876E+00 | -0.1163690E+01 | 0.3137854E-02 | -0.2053327E-02 | 0.1084528E-02 |
| 98 | 3.437594 | -3.990409 | -5.303849 | 0.1063770E-01 | 0.3911073E-01 | 0.1409723E-02 | 0.9065607E+00 | -0.1647629E+01 | 0.7995799E-02 | -0.6213915E-02 | 0.1781884E-02 |
| 100 | 5.141400 | -3.348008 | -3.515804 | 0.1238349E-01 | 0.5082284E-01 | 0.1862680E-02 | 0.8987239E+00 | -0.1341407E+01 | 0.1037363E-01 | -0.8041545E-02 | 0.2332082E-02 |
| 101 | 3.610950 | -3.206050 | -1.407607 | 0.1146546E-01 | 0.4497866E-01 | 0.1443693E-02 | 0.8931522E+00 | -0.1309202E+01 | 0.9170311E-02 | -0.7095955E-02 | 0.2074356E-02 |
| 102 | 3.484718 | -7.419510 | -0.508611 | 0.1343269E-01 | 0.5888583E-01 | 0.3221318E-02 | 0.8882607E+00 | -0.1650882E+01 | 0.1199372E-01 | -0.9265984E-02 | 0.2727737E-02 |
| 106 | 4.383946 | -5.701646 | -2.306315 | 0.3234895E-01 | 0.1321850E+00 | 0.2120581E-01 | 0.1712108E+01 | -0.2491328E+01 | 0.3146063E-01 | -0.2987501E-01 | 0.1585625E-02 |
| 108 | 4.967255 | -3.373926 | -2.143158 | 0.2822048E-01 | 0.1102398E+00 | 0.1223283E-01 | 0.1635117E+01 | -0.1786177E+01 | 0.2588391E-01 | -0.2420789E-01 | 0.1676026E-02 |
| 111 | 4.788619 | -0.668648 | -2.042364 | 0.4112857E-02 | 0.1509496E-01 | 0.2454830E-03 | 0.4819707E+00 | -0.2208342E+01 | 0.2818965E-02 | -0.1864190E-02 | 0.9547743E-03 |
| 115 | 5.325160 | -5.427153 | -3.391024 | 0.9907933E-02 | 0.4167370E-01 | 0.1191576E-02 | 0.7557698E+00 | -0.1293212E+01 | 0.8257939E-02 | -0.6097452E-02 | 0.2160487E-02 |
| 127 | 1.390922 | -2.479501 | -3.656501 | 0.1445383E-01 | 0.6236115E-01 | 0.3373116E-02 | 0.9476994E+00 | -0.1548073E+01 | 0.1285601E-01 | -0.1012173E-01 | 0.2734278E-02 |
| 129 | 3.776366 | -4.811765 | -1.294293 | 0.1253348E-01 | 0.5483505E-01 | 0.2515486E-02 | 0.8498479E+00 | -0.1504269E+01 | 0.1108090E-01 | -0.8453041E-02 | 0.2627860E-02 |
| 133 | 3.259674 | -7.863815 | -2.211261 | 0.5921155E-02 | 0.2389532E-01 | 0.4466499E-03 | 0.5588703E+00 | -0.1418141E+01 | 0.4538985E-02 | -0.3104142E-02 | 0.1434844E-02 |
| 157 | 5.290459 | -2.019857 | -3.564203 | 0.1261881E-01 | 0.4806101E-01 | 0.1794524E-02 | 0.9806576E+00 | -0.1385902E+01 | 0.9973976E-02 | -0.7932700E-02 | 0.2041276E-02 |
| 166 | 3.242561 | -2.257635 | -3.537603 | 0.3577365E-01 | 0.1471004E+00 | 0.2179175E-01 | 0.1819441E+01 | -0.1782509E+01 | 0.3566842E-01 | -0.3456174E-01 | 0.1106681E-02 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 61 | 0.962323 | -1.486143 | -4.666783 | 0.4950756E-02 | 0.1924292E-01 | 0.2620833E-03 | 0.5149852E+00 | -0.6864075E+00 | 0.3620063E-02 | -0.2429395E-02 | 0.1190668E-02 |
| 79 | 1.958224 | -5.391713 | -2.646146 | 0.9282528E-02 | 0.3999498E-01 | 0.7717138E-03 | 0.7064013E+00 | -0.6050050E+00 | 0.7843017E-02 | -0.5687290E-02 | 0.2155727E-02 |
| 107 | 3.473493 | -5.353740 | -1.592366 | 0.9840921E-02 | 0.4475178E-01 | 0.1018802E-02 | 0.6958716E+00 | -0.8340518E+00 | 0.8756192E-02 | -0.6324439E-02 | 0.2431753E-02 |
| 113 | 5.278943 | -3.633955 | -3.219061 | 0.1146718E-01 | 0.4850374E-01 | 0.1062222E-02 | 0.8284484E+00 | -0.4970567E+00 | 0.9758242E-02 | -0.7390549E-02 | 0.2367693E-02 |
| 118 | 2.471800 | -6.308707 | -1.314938 | 0.4139863E-02 | 0.1714276E-01 | 0.1386564E-03 | 0.4290512E+00 | -0.8690313E+00 | 0.3163589E-02 | -0.2041490E-02 | 0.1122100E-02 |
| 126 | 2.733748 | -7.238628 | -1.623241 | 0.4205506E-02 | 0.1706134E-01 | 0.2069262E-03 | 0.4425513E+00 | -0.6459580E+00 | 0.3158162E-02 | -0.2050989E-02 | 0.1107174E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 99 | 1 | 18 | 1.965974 | 1.966118 | 26 |
| 2 | 132 | 1 | 42 | 2.246760 | 2.246998 | 26 |
| 3 | 143 | 1 | 43 | 2.157278 | 2.157768 | 26 |
| 4 | 121 | 2 | 29 | 1.700709 | 1.701994 | 26 |
| 5 | 142 | 2 | 43 | 1.838689 | 1.839092 | 23 |
| 6 | 63 | 2 | 57 | 1.649046 | 1.649990 | 24 |
| 7 | 65 | 3 | 43 | 1.791192 | 1.791469 | 24 |
| 8 | 64 | 3 | 58 | 1.710188 | 1.710797 | 26 |
| 9 | 122 | 4 | 43 | 1.829324 | 1.829569 | 26 |
| 10 | 66 | 4 | 51 | 2.281646 | 2.282343 | 29 |
| 11 | 72 | 5 | 18 | 1.999211 | 1.999366 | 24 |
| 12 | 81 | 5 | 43 | 2.290080 | 2.290222 | 29 |
| 13 | 73 | 5 | 44 | 2.109454 | 2.109732 | 27 |
| 14 | 169 | 6 | 44 | 1.760996 | 1.761015 | 22 |
| 15 | 150 | 7 | 22 | 0.998278 | 0.998365 | 17 |
| 16 | 74 | 7 | 44 | 2.656342 | 2.656646 | 33 |
| 17 | 154 | 7 | 49 | 1.012255 | 1.012339 | 17 |
| 18 | 70 | 8 | 44 | 1.966242 | 1.967473 | 25 |
| 19 | 153 | 8 | 58 | 1.003757 | 1.003851 | 17 |
| 20 | 91 | 9 | 20 | 2.598138 | 2.598681 | 29 |
| 21 | 69 | 9 | 32 | 1.993462 | 2.088511 | 27 |
| 22 | 123 | 9 | 44 | 1.795020 | 1.795286 | 24 |
| 23 | 134 | 10 | 18 | 2.074587 | 2.074746 | 25 |
| 24 | 104 | 10 | 40 | 2.363643 | 2.363753 | 30 |
| 25 | 125 | 10 | 44 | 1.946710 | 1.947040 | 27 |
| 26 | 171 | 11 | 18 | 1.794742 | 1.794948 | 22 |
| 27 | 112 | 11 | 25 | 1.840049 | 1.845646 | 27 |
| 28 | 130 | 11 | 34 | 2.317185 | 2.344766 | 31 |
| 29 | 137 | 11 | 50 | 2.152722 | 2.162425 | 29 |
| 30 | 128 | 12 | 18 | 2.230884 | 2.231186 | 27 |
| 31 | 173 | 12 | 45 | 0.993544 | 0.993579 | 17 |
| 32 | 96 | 12 | 47 | 1.619675 | 1.622772 | 26 |
| 33 | 97 | 12 | 48 | 2.144863 | 2.147341 | 27 |
| 34 | 80 | 12 | 49 | 1.678780 | 1.680216 | 31 |
| 35 | 92 | 13 | 20 | 2.023224 | 2.024128 | 24 |
| 36 | 152 | 13 | 32 | 0.982652 | 0.982682 | 16 |
| 37 | 155 | 14 | 20 | 1.774389 | 1.774399 | 21 |
| 38 | 158 | 15 | 42 | 1.778823 | 1.779066 | 22 |
| 39 | 59 | 15 | 51 | 2.524804 | 2.525119 | 29 |
| 40 | 131 | 16 | 18 | 2.167759 | 2.168040 | 27 |
| 41 | 138 | 16 | 40 | 1.946738 | 1.947181 | 25 |
| 42 | 110 | 16 | 41 | 2.375400 | 2.375547 | 27 |
| 43 | 119 | 17 | 19 | 3.259053 | 3.272440 | 35 |
| 44 | 162 | 17 | 41 | 1.763337 | 1.763438 | 23 |
| 45 | 109 | 18 | 23 | 2.019861 | 2.019961 | 25 |
| 46 | 117 | 19 | 40 | 1.749274 | 1.749317 | 27 |
| 47 | 124 | 20 | 21 | 1.836803 | 1.837100 | 23 |
| 48 | 93 | 20 | 24 | 1.769097 | 1.769136 | 26 |
| 49 | 103 | 20 | 31 | 2.448944 | 2.449506 | 28 |
| 50 | 71 | 21 | 22 | 1.770518 | 1.772026 | 24 |
| 51 | 170 | 21 | 46 | 1.546881 | 1.547442 | 23 |
| 52 | 146 | 23 | 41 | 2.203447 | 2.203861 | 27 |
| 53 | 136 | 23 | 42 | 2.142116 | 2.142363 | 26 |
| 54 | 161 | 25 | 35 | 0.993861 | 0.993938 | 19 |
| 55 | 88 | 26 | 39 | 3.385263 | 3.419589 | 37 |
| 56 | 141 | 26 | 41 | 1.756500 | 1.756512 | 24 |
| 57 | 151 | 27 | 29 | 1.007782 | 1.007867 | 19 |
| 58 | 89 | 27 | 42 | 2.024064 | 2.024762 | 26 |
| 59 | 144 | 27 | 45 | 1.881550 | 1.888220 | 27 |
| 60 | 114 | 28 | 40 | 1.974855 | 1.975557 | 23 |
| 61 | 116 | 28 | 50 | 0.988317 | 0.988409 | 21 |
| 62 | 159 | 30 | 33 | 0.986875 | 0.986948 | 17 |
| 63 | 139 | 30 | 35 | 2.105983 | 2.107542 | 28 |
| 64 | 147 | 31 | 40 | 1.803451 | 1.804186 | 22 |
| 65 | 168 | 33 | 42 | 2.017821 | 2.018857 | 24 |
| 66 | 156 | 34 | 37 | 0.978287 | 0.978326 | 16 |
| 67 | 140 | 35 | 41 | 2.008730 | 2.010070 | 26 |
| 68 | 160 | 36 | 41 | 1.987111 | 1.988162 | 23 |
| 69 | 145 | 36 | 48 | 0.987551 | 0.987607 | 21 |
| 70 | 83 | 37 | 43 | 2.078436 | 2.079794 | 27 |
| 71 | 105 | 38 | 40 | 2.238322 | 2.238819 | 27 |
| 72 | 164 | 38 | 46 | 1.033175 | 1.033256 | 19 |
| 73 | 135 | 38 | 47 | 1.023346 | 1.023422 | 18 |
| 74 | 167 | 39 | 42 | 1.761966 | 1.762015 | 24 |
| 75 | 148 | 51 | 52 | 1.943790 | 1.945028 | 23 |
| 76 | 120 | 51 | 53 | 1.758522 | 1.758538 | 23 |
| 77 | 149 | 51 | 54 | 1.760283 | 1.760319 | 23 |
| 78 | 163 | 51 | 56 | 1.984642 | 1.985708 | 24 |
| 79 | 165 | 52 | 57 | 1.017242 | 1.017337 | 18 |
| 80 | 172 | 55 | 56 | 0.982753 | 0.982819 | 18 |
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