GENERAL INFO
| Title: | /AsTaW As01Ta06W05O39-2H-iso-19981516 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/114781 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2AsO39Ta6W5 |
| 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: | -11 |
| 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 | 0.56 |
| System | 0.02 |
| Elapsed | 2.33 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.01 |
| System | 0.04 |
| Elapsed | 2.89 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.81 |
| System | 0.05 |
| Elapsed | 4.26 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.68 |
| System | 0.05 |
| Elapsed | 2.73 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.80 |
| System | 0.05 |
| Elapsed | 2.41 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -356.7939 | eV |
| Kinetic Energy | 419.1115 | eV |
| Coulomb (Steric+OrbInt) Energy | 44.0780 | eV |
| XC Energy | -440.6736 | eV |
| Solvation | -143.2727 | eV |
| Total Bonding Energy | -477.5508 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000060191 |
| Orthogonalized Fragments: | 0.00040034328805 |
| SCF: | 0.00029870564484 |
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 |
|---|---|---|---|
| 4.62846246 | 4.04074586 | -6.17206735 | 8.70888668 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -22.57273037 | -11.99416401 | 9.00503399 | -2.14689952 | 48.43280517 | 24.71962990 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 3.975516 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 49.549 | 41.803 | 236.562 | 327.914 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 129.572 | 131.349 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 221.290 | 227.252 | |
| G (kJ.mol-1 // kcal.mol-1) | -45933.7 // -10978.4 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| Ta | 0.061992 | -2.607625 | 2.605090 |
| Ta | 0.106142 | 2.496852 | -2.551513 |
| Ta | 2.469826 | -2.681782 | 0.027793 |
| Ta | 2.551545 | 2.608691 | -0.101110 |
| Ta | -2.631991 | -2.593743 | -0.080739 |
| Ta | -2.596908 | 0.081883 | 2.617976 |
| As | -0.077122 | -0.052563 | -0.056716 |
| W | -0.121263 | 2.567513 | 2.580533 |
| W | -2.599409 | 2.515548 | 0.094736 |
| W | -2.592523 | -0.252749 | -2.700724 |
| W | 2.583776 | -0.146230 | 2.543928 |
| W | 2.687484 | 0.105190 | -2.550343 |
| O | 0.920616 | -1.034171 | 0.939166 |
| O | -1.117783 | -0.995845 | -1.011091 |
| O | 0.971087 | 0.940963 | -0.991699 |
| O | -0.998702 | 0.979989 | 0.981431 |
| O | -3.149407 | -1.160003 | 1.215785 |
| O | 3.109125 | -1.116457 | -1.172542 |
| O | -3.094349 | 1.198685 | -1.065854 |
| O | 3.020183 | 1.159384 | 1.199481 |
| O | 1.367335 | -1.216349 | -3.094762 |
| O | 1.135291 | 1.172023 | 2.999438 |
| O | -1.227304 | 1.067161 | -2.977682 |
| O | -1.206311 | -1.171159 | 3.167920 |
| O | -1.179039 | 3.035101 | -1.108445 |
| O | -1.288912 | -3.119617 | 1.290369 |
| O | 1.134711 | 3.087877 | 1.201221 |
| O | 1.255467 | -3.140896 | -1.316893 |
| O | 3.455585 | -1.472331 | 1.573071 |
| O | -3.511929 | -1.532931 | -1.594419 |
| O | 3.501801 | 1.536783 | -1.535057 |
| O | -3.455142 | 1.636581 | 1.584018 |
| O | 1.538305 | -1.450629 | 3.474057 |
| O | 1.583701 | 1.417543 | -3.464967 |
| O | -1.487838 | 1.591063 | 3.497176 |
| O | -1.970382 | -1.407769 | -3.892746 |
| O | -1.548522 | -3.711205 | -1.370489 |
| O | -1.489882 | 3.452592 | 1.553561 |
| O | 1.521745 | -3.509973 | 1.559552 |
| O | 1.536311 | 3.478471 | -1.569877 |
| O | -0.174679 | -3.831063 | 3.924645 |
| O | 3.961647 | -0.162135 | -3.750492 |
| O | -0.257156 | 3.689458 | -3.866652 |
| O | 0.241694 | 3.791350 | 3.805716 |
| O | 3.849585 | -3.852873 | -0.202296 |
| O | 3.817740 | 3.852448 | 0.253462 |
| O | -3.771594 | 3.816680 | -0.199570 |
| O | -3.979120 | -3.779508 | 0.172106 |
| O | -3.971624 | 0.433239 | -3.596645 |
| O | -3.867046 | -0.146359 | 3.894510 |
| O | 3.772019 | 0.251036 | 3.793983 |
| H | 1.235309 | -1.967107 | -2.404282 |
| H | -0.597184 | -3.406137 | -1.362619 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 53 |
| 3,-1 | 79 |
| 3,+3 | 12 |
| 3,+1 | 40 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 0.061992 | -2.607625 | 2.605090 | 0.3882647E+07 |
| 2 | 0.106142 | 2.496852 | -2.551513 | 0.3882646E+07 |
| 3 | 2.469826 | -2.681782 | 0.027793 | 0.3882647E+07 |
| 4 | 2.551545 | 2.608691 | -0.101110 | 0.3882647E+07 |
| 5 | -2.631991 | -2.593743 | -0.080739 | 0.3882647E+07 |
| 6 | -2.596908 | 0.081883 | 2.617976 | 0.3882647E+07 |
| 7 | -0.077122 | -0.052563 | -0.056716 | 0.4276090E+05 |
| 8 | -0.121263 | 2.567513 | 2.580533 | 0.4361415E+07 |
| 9 | -2.599409 | 2.515548 | 0.094736 | 0.4361415E+07 |
| 10 | -2.592523 | -0.252749 | -2.700724 | 0.4361415E+07 |
| 11 | 2.583776 | -0.146230 | 2.543928 | 0.4361415E+07 |
| 12 | 2.687484 | 0.105190 | -2.550343 | 0.4361415E+07 |
| 13 | 0.920616 | -1.034171 | 0.939166 | 0.3190166E+03 |
| 14 | -1.117783 | -0.995845 | -1.011091 | 0.3190717E+03 |
| 15 | 0.971087 | 0.940963 | -0.991699 | 0.3189914E+03 |
| 16 | -0.998702 | 0.979989 | 0.981431 | 0.3190091E+03 |
| 17 | -3.149407 | -1.160003 | 1.215785 | 0.3188154E+03 |
| 18 | 3.109125 | -1.116457 | -1.172542 | 0.3188653E+03 |
| 19 | -3.094349 | 1.198685 | -1.065854 | 0.3190089E+03 |
| 20 | 3.020183 | 1.159384 | 1.199481 | 0.3188416E+03 |
| 21 | 1.367335 | -1.216349 | -3.094762 | 0.3187381E+03 |
| 22 | 1.135291 | 1.172023 | 2.999438 | 0.3188610E+03 |
| 23 | -1.227304 | 1.067161 | -2.977682 | 0.3188163E+03 |
| 24 | -1.206311 | -1.171159 | 3.167920 | 0.3188156E+03 |
| 25 | -1.179039 | 3.035101 | -1.108445 | 0.3188353E+03 |
| 26 | -1.288912 | -3.119617 | 1.290369 | 0.3188060E+03 |
| 27 | 1.134711 | 3.087877 | 1.201221 | 0.3188413E+03 |
| 28 | 1.255467 | -3.140896 | -1.316893 | 0.3189917E+03 |
| 29 | 3.455585 | -1.472331 | 1.573071 | 0.3189639E+03 |
| 30 | -3.511929 | -1.532931 | -1.594419 | 0.3188603E+03 |
| 31 | 3.501801 | 1.536783 | -1.535057 | 0.3188861E+03 |
| 32 | -3.455142 | 1.636581 | 1.584018 | 0.3188853E+03 |
| 33 | 1.538305 | -1.450629 | 3.474057 | 0.3188896E+03 |
| 34 | 1.583701 | 1.417543 | -3.464967 | 0.3188828E+03 |
| 35 | -1.487838 | 1.591063 | 3.497176 | 0.3188983E+03 |
| 36 | -1.970382 | -1.407769 | -3.892746 | 0.3191682E+03 |
| 37 | -1.548522 | -3.711205 | -1.370489 | 0.3186281E+03 |
| 38 | -1.489882 | 3.452592 | 1.553561 | 0.3189174E+03 |
| 39 | 1.521745 | -3.509973 | 1.559552 | 0.3188285E+03 |
| 40 | 1.536311 | 3.478471 | -1.569877 | 0.3188506E+03 |
| 41 | -0.174679 | -3.831063 | 3.924645 | 0.3190433E+03 |
| 42 | 3.961647 | -0.162135 | -3.750492 | 0.3191564E+03 |
| 43 | -0.257156 | 3.689458 | -3.866652 | 0.3190587E+03 |
| 44 | 0.241694 | 3.791350 | 3.805716 | 0.3191666E+03 |
| 45 | 3.849585 | -3.852873 | -0.202296 | 0.3190227E+03 |
| 46 | 3.817740 | 3.852448 | 0.253462 | 0.3190597E+03 |
| 47 | -3.771594 | 3.816680 | -0.199570 | 0.3191461E+03 |
| 48 | -3.979120 | -3.779508 | 0.172106 | 0.3190503E+03 |
| 49 | -3.971624 | 0.433239 | -3.596645 | 0.3191248E+03 |
| 50 | -3.867046 | -0.146359 | 3.894510 | 0.3190444E+03 |
| 51 | 3.772019 | 0.251036 | 3.793983 | 0.3191621E+03 |
| 52 | 1.235309 | -1.967107 | -2.404282 | 0.4118972E+00 |
| 53 | -0.597184 | -3.406137 | -1.362619 | 0.4409018E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 54 | -3.336220 | 0.117410 | -3.181829 | 0.2171830E+00 | 0.8010835E+00 | 0.2522982E+01 | 0.6750123E+01 | 0.1495538E-01 | 0.3588228E+00 | -0.5173746E+00 | -0.1585519E+00 |
| 55 | -3.067765 | -0.932152 | -2.099308 | 0.1505826E+00 | 0.5724938E+00 | 0.1173924E+01 | 0.5130195E+01 | 0.3109684E-01 | 0.2177908E+00 | -0.2924582E+00 | -0.7466738E-01 |
| 56 | -3.230865 | 3.216529 | -0.062768 | 0.2203426E+00 | 0.8167151E+00 | 0.2606038E+01 | 0.6782241E+01 | 0.2759229E-02 | 0.3669175E+00 | -0.5296561E+00 | -0.1627387E+00 |
| 58 | -3.083425 | -2.027898 | -0.881741 | 0.1084148E+00 | 0.4457669E+00 | 0.6328552E+00 | 0.3810536E+01 | 0.2635208E-01 | 0.1450699E+00 | -0.1786981E+00 | -0.3362821E-01 |
| 62 | -1.765026 | 1.715175 | 0.528165 | 0.4783872E-01 | 0.1887941E+00 | 0.8938407E-01 | 0.2301039E+01 | 0.1327823E-01 | 0.4956663E-01 | -0.5193473E-01 | -0.2368098E-02 |
| 64 | -2.880687 | -0.578635 | 1.869976 | 0.1359411E+00 | 0.5688352E+00 | 0.1045949E+01 | 0.4353895E+01 | 0.1511760E-01 | 0.1979995E+00 | -0.2537903E+00 | -0.5579075E-01 |
| 65 | -1.862995 | 0.449775 | -2.834181 | 0.1487618E+00 | 0.6072779E+00 | 0.1222589E+01 | 0.4739272E+01 | 0.1462400E-01 | 0.2211319E+00 | -0.2904444E+00 | -0.6931246E-01 |
| 66 | -3.278189 | -0.039729 | 3.302638 | 0.1988978E+00 | 0.7520775E+00 | 0.2130209E+01 | 0.6209652E+01 | 0.1974609E-02 | 0.3199354E+00 | -0.4518514E+00 | -0.1319160E+00 |
| 67 | -2.842160 | 0.507022 | -1.841289 | 0.6634148E-01 | 0.2716689E+00 | 0.2033591E+00 | 0.2757710E+01 | 0.1336294E-01 | 0.7649414E-01 | -0.8507107E-01 | -0.8576926E-02 |
| 70 | -3.039152 | 0.901994 | 2.065014 | 0.1064964E+00 | 0.4401879E+00 | 0.6079714E+00 | 0.3745700E+01 | 0.1536397E-01 | 0.1420651E+00 | -0.1740833E+00 | -0.3201816E-01 |
| 74 | -2.851179 | 1.804200 | -0.529323 | 0.1912296E+00 | 0.7708854E+00 | 0.2058176E+01 | 0.5673902E+01 | 0.2012573E-01 | 0.3107279E+00 | -0.4287345E+00 | -0.1180066E+00 |
| 76 | -0.023241 | 3.008533 | 0.047264 | 0.5642111E-02 | 0.2191578E-01 | 0.6730083E-03 | 0.5622449E+00 | 0.3013018E+01 | 0.4166049E-02 | -0.2853152E-02 | 0.1312897E-02 |
| 77 | -1.917122 | -2.862775 | 0.646436 | 0.1233257E+00 | 0.5186945E+00 | 0.8549345E+00 | 0.4059360E+01 | 0.2948603E-01 | 0.1741811E+00 | -0.2186885E+00 | -0.4450745E-01 |
| 78 | -1.832611 | -1.753950 | -0.524077 | 0.4612235E-01 | 0.1933147E+00 | 0.9482838E-01 | 0.2114466E+01 | 0.1764303E-01 | 0.4925068E-01 | -0.5017268E-01 | -0.9219961E-03 |
| 80 | -2.897351 | -1.831699 | 0.607004 | 0.1199126E+00 | 0.5080990E+00 | 0.8079365E+00 | 0.3954635E+01 | 0.1625785E-01 | 0.1684059E+00 | -0.2097871E+00 | -0.4138117E-01 |
| 85 | -2.004157 | 2.994391 | 0.864174 | 0.1077492E+00 | 0.4224895E+00 | 0.5713852E+00 | 0.3979431E+01 | 0.2175454E-01 | 0.1404677E+00 | -0.1753131E+00 | -0.3484537E-01 |
| 89 | -2.256220 | -0.875214 | -3.342738 | 0.2218153E+00 | 0.8460807E+00 | 0.2706629E+01 | 0.6619935E+01 | 0.1692820E-02 | 0.3743884E+00 | -0.5372567E+00 | -0.1628682E+00 |
| 90 | -1.854687 | -0.584899 | 2.900430 | 0.1363573E+00 | 0.5735909E+00 | 0.1057827E+01 | 0.4339851E+01 | 0.1351042E-01 | 0.1993193E+00 | -0.2552409E+00 | -0.5592156E-01 |
| 92 | -1.821234 | -0.605257 | -1.815389 | 0.4970183E-01 | 0.1967781E+00 | 0.9997871E-01 | 0.2352829E+01 | 0.4479763E-01 | 0.5208741E-01 | -0.5498028E-01 | -0.2892875E-02 |
| 94 | -1.763649 | 0.514643 | 1.762296 | 0.3962280E-01 | 0.1657097E+00 | 0.6579634E-01 | 0.1915022E+01 | 0.1125716E-01 | 0.4084069E-01 | -0.4025396E-01 | 0.5867363E-03 |
| 95 | -2.006259 | 0.877919 | 3.070744 | 0.1026092E+00 | 0.4240081E+00 | 0.5614357E+00 | 0.3654964E+01 | 0.5594342E-02 | 0.1352403E+00 | -0.1644785E+00 | -0.2923825E-01 |
| 96 | -2.044110 | -3.170909 | -0.756936 | 0.1191020E+00 | 0.4637441E+00 | 0.7428093E+00 | 0.4284166E+01 | 0.8976921E-01 | 0.1600722E+00 | -0.2042084E+00 | -0.4413618E-01 |
| 101 | -1.838732 | 2.780114 | -0.543897 | 0.1443434E+00 | 0.5926897E+00 | 0.1142101E+01 | 0.4617929E+01 | 0.1057898E-01 | 0.2128232E+00 | -0.2774740E+00 | -0.6465081E-01 |
| 103 | 1.658258 | -1.820600 | 0.466012 | 0.4117452E-01 | 0.1732596E+00 | 0.7293408E-01 | 0.1952676E+01 | 0.1989574E-01 | 0.4297326E-01 | -0.4263162E-01 | 0.3416384E-03 |
| 104 | -0.306015 | -1.267216 | -3.463159 | 0.3616116E-02 | 0.1272371E-01 | 0.2867356E-03 | 0.4613920E+00 | 0.2493040E+00 | 0.2365227E-02 | -0.1549527E-02 | 0.8156999E-03 |
| 108 | 0.041790 | -3.326752 | -1.343890 | 0.3019031E-01 | 0.9229114E-01 | 0.3496407E-01 | 0.2185576E+01 | 0.3090751E-02 | 0.2378641E-01 | -0.2450003E-01 | -0.7136243E-03 |
| 109 | -0.811816 | -3.473769 | -1.363736 | 0.3167022E+00 | -0.1589654E+01 | 0.5458956E+01 | -0.6378653E+01 | 0.6890088E-03 | 0.1575515E+00 | -0.7125164E+00 | -0.5549650E+00 |
| 112 | -0.657068 | -2.869333 | 1.903754 | 0.1352795E+00 | 0.5693997E+00 | 0.1042699E+01 | 0.4314353E+01 | 0.8150258E-02 | 0.1972579E+00 | -0.2521659E+00 | -0.5490800E-01 |
| 113 | -0.601656 | 1.736465 | -2.766681 | 0.1180062E+00 | 0.5182412E+00 | 0.8117607E+00 | 0.3775051E+01 | 0.3774428E-02 | 0.1678896E+00 | -0.2062190E+00 | -0.3832935E-01 |
| 115 | -0.548982 | 1.740202 | 1.746521 | 0.4421986E-01 | 0.1751317E+00 | 0.7427345E-01 | 0.2175758E+01 | 0.1742497E-01 | 0.4506546E-01 | -0.4634800E-01 | -0.1282533E-02 |
| 117 | -0.850257 | 2.037327 | 3.054833 | 0.1547117E+00 | 0.6093792E+00 | 0.1273635E+01 | 0.5041940E+01 | 0.3819383E-01 | 0.2295821E+00 | -0.3068194E+00 | -0.7723729E-01 |
| 118 | -0.609916 | -1.843086 | 2.895003 | 0.1211648E+00 | 0.5117250E+00 | 0.8241393E+00 | 0.3995190E+01 | 0.2002205E-01 | 0.1704724E+00 | -0.2130136E+00 | -0.4254120E-01 |
| 119 | -0.850169 | 3.023196 | 2.023112 | 0.1501825E+00 | 0.5803222E+00 | 0.1176524E+01 | 0.5038594E+01 | 0.4444403E-01 | 0.2185540E+00 | -0.2920275E+00 | -0.7347349E-01 |
| 120 | -0.576943 | 2.769019 | -1.785024 | 0.1177800E+00 | 0.4990408E+00 | 0.7783098E+00 | 0.3907779E+01 | 0.1520048E-01 | 0.1644293E+00 | -0.2040985E+00 | -0.3966914E-01 |
| 123 | 0.240710 | -1.106292 | -1.921626 | 0.5881110E-02 | 0.2313615E-01 | 0.7901668E-03 | 0.5707172E+00 | 0.2647916E+00 | 0.4406200E-02 | -0.3028362E-02 | 0.1377837E-02 |
| 125 | -0.582817 | -0.504716 | -0.518537 | 0.1861026E+00 | 0.4893065E+00 | 0.1291708E+01 | 0.8543178E+01 | 0.2575649E-01 | 0.2557274E+00 | -0.3891282E+00 | -0.1334008E+00 |
| 127 | -0.519822 | 0.445255 | 0.442096 | 0.1734917E+00 | 0.4392096E+00 | 0.1082148E+01 | 0.8467189E+01 | 0.7681888E-02 | 0.2281546E+00 | -0.3465067E+00 | -0.1183522E+00 |
| 128 | 0.085606 | -2.045433 | -1.125198 | 0.6709302E-02 | 0.2483667E-01 | 0.9397727E-03 | 0.6621893E+00 | 0.1081860E+01 | 0.4824718E-02 | -0.3440270E-02 | 0.1384448E-02 |
| 129 | -0.064086 | -3.263898 | 3.312787 | 0.1990219E+00 | 0.7525617E+00 | 0.2134111E+01 | 0.6212112E+01 | 0.3160388E-02 | 0.3202185E+00 | -0.4522966E+00 | -0.1320781E+00 |
| 131 | 1.721798 | 1.740107 | -0.531815 | 0.3876060E-01 | 0.1626884E+00 | 0.6255537E-01 | 0.1880359E+01 | 0.2562735E-01 | 0.3986109E-01 | -0.3905008E-01 | 0.8110097E-03 |
| 132 | 0.834632 | -3.074335 | 2.044054 | 0.1198423E+00 | 0.4887749E+00 | 0.7720151E+00 | 0.4106969E+01 | 0.1526133E-01 | 0.1651035E+00 | -0.2080132E+00 | -0.4290973E-01 |
| 133 | 0.473467 | -1.785206 | 1.733986 | 0.4036349E-01 | 0.1698742E+00 | 0.6932920E-01 | 0.1926639E+01 | 0.2253741E-01 | 0.4194928E-01 | -0.4143003E-01 | 0.5192559E-03 |
| 135 | 0.549349 | 1.821108 | 2.786481 | 0.1467704E+00 | 0.6067075E+00 | 0.1189718E+01 | 0.4638364E+01 | 0.1637270E-01 | 0.2183733E+00 | -0.2850698E+00 | -0.6669646E-01 |
| 136 | -0.087436 | 3.136530 | -3.257123 | 0.2003689E+00 | 0.7670314E+00 | 0.2184971E+01 | 0.6163829E+01 | 0.3480013E-02 | 0.3248323E+00 | -0.4579068E+00 | -0.1330745E+00 |
| 137 | 0.546745 | 2.831028 | 1.842434 | 0.1426766E+00 | 0.5907753E+00 | 0.1124209E+01 | 0.4544074E+01 | 0.1163932E-01 | 0.2103178E+00 | -0.2729418E+00 | -0.6262400E-01 |
| 138 | 0.073499 | 3.227160 | 3.240957 | 0.2240723E+00 | 0.8256027E+00 | 0.2693295E+01 | 0.6899576E+01 | 0.1644509E-02 | 0.3749467E+00 | -0.5434926E+00 | -0.1685460E+00 |
| 140 | 0.402827 | -0.525482 | 0.422921 | 0.1783426E+00 | 0.4594044E+00 | 0.1168433E+01 | 0.8475716E+01 | 0.3058587E-02 | 0.2388083E+00 | -0.3627655E+00 | -0.1239572E+00 |
| 141 | 0.426540 | 0.425820 | -0.507719 | 0.1769089E+00 | 0.4573846E+00 | 0.1151756E+01 | 0.8399390E+01 | 0.2491361E-02 | 0.2363038E+00 | -0.3582614E+00 | -0.1219576E+00 |
| 142 | 0.523782 | 1.680765 | -1.731845 | 0.4941141E-01 | 0.2098038E+00 | 0.1119884E+00 | 0.2185304E+01 | 0.1634208E-01 | 0.5407085E-01 | -0.5569075E-01 | -0.1619894E-02 |
| 143 | 0.885593 | 1.919595 | -3.022435 | 0.1094179E+00 | 0.4447858E+00 | 0.6343217E+00 | 0.3878015E+01 | 0.2214083E-01 | 0.1460012E+00 | -0.1808060E+00 | -0.3480476E-01 |
| 145 | 1.255852 | -2.338614 | -2.054121 | 0.5985146E-01 | 0.1309443E+00 | 0.1418510E+00 | 0.4819307E+01 | 0.6179764E-02 | 0.4811824E-01 | -0.6350041E-01 | -0.1538217E-01 |
| 148 | 1.794976 | 0.515224 | -1.742277 | 0.3970350E-01 | 0.1556828E+00 | 0.5633961E-01 | 0.2045284E+01 | 0.3238814E-01 | 0.3921446E-01 | -0.3950821E-01 | -0.2937487E-03 |
| 150 | 1.819107 | -2.922368 | -0.690491 | 0.1732974E+00 | 0.6749170E+00 | 0.1627688E+01 | 0.5499832E+01 | 0.1503303E-01 | 0.2671499E+00 | -0.3655706E+00 | -0.9842066E-01 |
| 152 | 3.010902 | 0.063295 | -0.032286 | 0.5354427E-02 | 0.2100876E-01 | 0.6075816E-03 | 0.5375281E+00 | 0.4065664E+01 | 0.3971992E-02 | -0.2691796E-02 | 0.1280196E-02 |
| 154 | 1.961564 | -3.109660 | 0.840697 | 0.1284110E+00 | 0.5142651E+00 | 0.8860483E+00 | 0.4379554E+01 | 0.1802495E-01 | 0.1795547E+00 | -0.2305431E+00 | -0.5098839E-01 |
| 156 | 1.797714 | 2.850797 | 0.591528 | 0.1244567E+00 | 0.5340309E+00 | 0.8915957E+00 | 0.4003232E+01 | 0.1234930E-01 | 0.1780822E+00 | -0.2226567E+00 | -0.4457450E-01 |
| 157 | 2.005593 | 3.059064 | -0.879328 | 0.1274051E+00 | 0.5158591E+00 | 0.8762772E+00 | 0.4309166E+01 | 0.1096588E-01 | 0.1785983E+00 | -0.2282318E+00 | -0.4963351E-01 |
| 158 | 2.014996 | -0.840333 | 3.025986 | 0.1548282E+00 | 0.6067463E+00 | 0.1271932E+01 | 0.5070173E+01 | 0.3157433E-01 | 0.2293039E+00 | -0.3069213E+00 | -0.7761735E-01 |
| 159 | 1.986954 | -0.602818 | -2.818617 | 0.1452944E+00 | 0.5458144E+00 | 0.1079732E+01 | 0.5069707E+01 | 0.1063156E+00 | 0.2062657E+00 | -0.2760778E+00 | -0.6981210E-01 |
| 161 | 1.718251 | -0.579207 | 1.709816 | 0.3880358E-01 | 0.1506038E+00 | 0.5280766E-01 | 0.2034997E+01 | 0.2093440E-01 | 0.3787055E-01 | -0.3809016E-01 | -0.2196107E-03 |
| 162 | 1.813558 | 0.551981 | 2.769504 | 0.1178535E+00 | 0.4886755E+00 | 0.7396047E+00 | 0.3994815E+01 | 0.1046157E-01 | 0.1627863E+00 | -0.2034036E+00 | -0.4061739E-01 |
| 163 | 2.089417 | 0.802271 | -3.021852 | 0.1438445E+00 | 0.5600350E+00 | 0.1076472E+01 | 0.4859076E+01 | 0.2600710E-01 | 0.2067247E+00 | -0.2734406E+00 | -0.6671593E-01 |
| 164 | 2.978485 | -2.042586 | 0.838216 | 0.7466006E-01 | 0.3125978E+00 | 0.2805744E+00 | 0.2918151E+01 | 0.6005273E-02 | 0.9010829E-01 | -0.1020671E+00 | -0.1195883E-01 |
| 166 | 2.797182 | -1.854383 | -0.606203 | 0.9884165E-01 | 0.4252592E+00 | 0.5420102E+00 | 0.3423939E+01 | 0.1680405E-01 | 0.1315458E+00 | -0.1567767E+00 | -0.2523097E-01 |
| 168 | 3.038250 | -0.856323 | 2.015429 | 0.1774696E+00 | 0.6818462E+00 | 0.1686071E+01 | 0.5664134E+01 | 0.3786154E-01 | 0.2745605E+00 | -0.3786595E+00 | -0.1040990E+00 |
| 169 | 2.895920 | -0.550530 | -1.812685 | 0.1616734E+00 | 0.6561939E+00 | 0.1444027E+01 | 0.5038622E+01 | 0.2026105E-01 | 0.2471287E+00 | -0.3302089E+00 | -0.8308022E-01 |
| 171 | 2.788970 | 1.838525 | 0.589275 | 0.1182576E+00 | 0.5112187E+00 | 0.8035283E+00 | 0.3840504E+01 | 0.1171863E-01 | 0.1670088E+00 | -0.2062130E+00 | -0.3920417E-01 |
| 172 | 3.043359 | 2.033924 | -0.858484 | 0.1140374E+00 | 0.4702715E+00 | 0.7066477E+00 | 0.3929557E+01 | 0.1255874E-01 | 0.1553769E+00 | -0.1931859E+00 | -0.3780899E-01 |
| 173 | 3.374251 | -0.038568 | -3.197499 | 0.2234510E+00 | 0.8167887E+00 | 0.2658444E+01 | 0.6941829E+01 | 0.2517189E-02 | 0.3723818E+00 | -0.5405664E+00 | -0.1681846E+00 |
| 174 | 3.209334 | -3.309889 | -0.094846 | 0.1942930E+00 | 0.7367776E+00 | 0.2032374E+01 | 0.6095911E+01 | 0.9363999E-02 | 0.3099350E+00 | -0.4356757E+00 | -0.1257406E+00 |
| 175 | -3.354838 | -3.229967 | 0.053210 | 0.2002146E+00 | 0.7627815E+00 | 0.2178441E+01 | 0.6190217E+01 | 0.7583939E-03 | 0.3238712E+00 | -0.4570470E+00 | -0.1331758E+00 |
| 176 | -3.039452 | 2.039916 | 0.890001 | 0.1491129E+00 | 0.5779874E+00 | 0.1161604E+01 | 0.4999044E+01 | 0.2941429E-01 | 0.2167222E+00 | -0.2889476E+00 | -0.7222540E-01 |
| 178 | 0.863910 | 3.006658 | -2.023213 | 0.1251179E+00 | 0.5075172E+00 | 0.8452960E+00 | 0.4249732E+01 | 0.1241655E-01 | 0.1744534E+00 | -0.2220274E+00 | -0.4757407E-01 |
| 179 | 0.840963 | -1.991686 | 3.051780 | 0.1028851E+00 | 0.4256982E+00 | 0.5662592E+00 | 0.3656781E+01 | 0.7169956E-02 | 0.1358116E+00 | -0.1651986E+00 | -0.2938703E-01 |
| 180 | 1.266945 | -1.797932 | -2.558644 | 0.2882280E+00 | -0.1343000E+01 | 0.4417449E+01 | -0.6453036E+01 | 0.5539807E-02 | 0.1372678E+00 | -0.6102856E+00 | -0.4730178E+00 |
| 181 | 2.801331 | 0.549754 | 1.824504 | 0.1471815E+00 | 0.6073833E+00 | 0.1198827E+01 | 0.4654851E+01 | 0.1487011E-01 | 0.2190338E+00 | -0.2862218E+00 | -0.6718801E-01 |
| 182 | 3.231002 | 3.276064 | 0.088312 | 0.2016378E+00 | 0.7610867E+00 | 0.2190466E+01 | 0.6277675E+01 | 0.2533696E-02 | 0.3259251E+00 | -0.4615785E+00 | -0.1356534E+00 |
| 183 | 3.224449 | 0.067157 | 3.217962 | 0.2239152E+00 | 0.8185495E+00 | 0.2672687E+01 | 0.6950899E+01 | 0.8782304E-03 | 0.3734939E+00 | -0.5423503E+00 | -0.1688565E+00 |
| 184 | 3.106283 | 0.867017 | -2.000607 | 0.1461755E+00 | 0.5817289E+00 | 0.1136938E+01 | 0.4804892E+01 | 0.2818450E-01 | 0.2134192E+00 | -0.2814061E+00 | -0.6798695E-01 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 57 | -1.933279 | 1.937025 | 1.973995 | 0.1188966E-01 | 0.5344934E-01 | 0.1228366E-02 | 0.7985213E+00 | -0.7742777E+00 | 0.1068657E-01 | -0.8010815E-02 | 0.2675760E-02 |
| 59 | -1.169092 | -1.147559 | 1.179216 | 0.4709209E-02 | 0.1663639E-01 | 0.1019790E-03 | 0.5480255E+00 | -0.1178903E+00 | 0.3152613E-02 | -0.2146129E-02 | 0.1006484E-02 |
| 69 | -2.409149 | -0.013082 | 0.038910 | 0.4529180E-02 | 0.1813487E-01 | 0.1506671E-03 | 0.4711199E+00 | -0.4445268E+00 | 0.3378465E-02 | -0.2223214E-02 | 0.1155252E-02 |
| 93 | -1.202817 | 1.106202 | -1.110226 | 0.5217204E-02 | 0.2001885E-01 | 0.1451290E-03 | 0.5402196E+00 | -0.2981849E+00 | 0.3787083E-02 | -0.2569453E-02 | 0.1217630E-02 |
| 102 | 0.028317 | 2.295630 | 0.014934 | 0.4447487E-02 | 0.1792110E-01 | 0.1351550E-03 | 0.4624941E+00 | -0.2624060E+00 | 0.3332201E-02 | -0.2184126E-02 | 0.1148075E-02 |
| 107 | -0.018019 | -0.050700 | 2.326336 | 0.4160203E-02 | 0.1662761E-01 | 0.1182958E-03 | 0.4459719E+00 | -0.2878541E+00 | 0.3080245E-02 | -0.2003588E-02 | 0.1076657E-02 |
| 111 | -0.095341 | -2.502542 | -0.095430 | 0.3276646E-02 | 0.1238357E-01 | 0.6651630E-04 | 0.4022381E+00 | -0.1990244E+00 | 0.2271476E-02 | -0.1447059E-02 | 0.8244165E-03 |
| 122 | 1.082517 | 1.112174 | 1.070193 | 0.4449984E-02 | 0.1728548E-01 | 0.1098090E-03 | 0.4799498E+00 | -0.1891574E+00 | 0.3226587E-02 | -0.2131804E-02 | 0.1094783E-02 |
| 126 | 1.943895 | -1.988770 | 1.954112 | 0.1096946E-01 | 0.4652734E-01 | 0.1030236E-02 | 0.8020727E+00 | -0.8978027E+00 | 0.9309487E-02 | -0.6987138E-02 | 0.2322349E-02 |
| 146 | 0.992063 | -1.176812 | -1.219046 | 0.4295560E-02 | 0.1635652E-01 | 0.1312097E-03 | 0.4782136E+00 | -0.5818204E+00 | 0.3052000E-02 | -0.2014869E-02 | 0.1037130E-02 |
| 147 | 2.302814 | -0.034353 | 0.032122 | 0.4217049E-02 | 0.1711161E-01 | 0.1240588E-03 | 0.4432716E+00 | -0.2987737E+00 | 0.3167981E-02 | -0.2058059E-02 | 0.1109922E-02 |
| 165 | 1.980773 | 1.948752 | -1.966564 | 0.1150909E-01 | 0.4838890E-01 | 0.1093044E-02 | 0.8354798E+00 | -0.9193961E+00 | 0.9749314E-02 | -0.7401404E-02 | 0.2347910E-02 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 60 | -1.765111 | -0.536691 | 0.581920 | 0.8153774E-02 | 0.2977925E-01 | 0.7236903E-03 | 0.7643587E+00 | -0.1472279E+01 | 0.5911626E-02 | -0.4378439E-02 | 0.1533186E-02 |
| 61 | 0.009267 | -3.083719 | 0.037456 | 0.3688289E-02 | 0.1364373E-01 | 0.1692417E-03 | 0.4446877E+00 | -0.1607260E+01 | 0.2526754E-02 | -0.1642577E-02 | 0.8841773E-03 |
| 63 | -3.071163 | -0.252457 | -0.234539 | 0.5163504E-02 | 0.2014698E-01 | 0.3645357E-03 | 0.5276072E+00 | -0.1574668E+01 | 0.3800734E-02 | -0.2564723E-02 | 0.1236011E-02 |
| 68 | -0.678404 | -1.727153 | 0.564498 | 0.7456148E-02 | 0.2656717E-01 | 0.5704968E-03 | 0.7381174E+00 | -0.1461000E+01 | 0.5244932E-02 | -0.3848072E-02 | 0.1396860E-02 |
| 71 | 2.030376 | 1.998679 | -2.019982 | 0.1151681E-01 | 0.4871478E-01 | 0.1269341E-02 | 0.8308178E+00 | -0.1065201E+01 | 0.9805510E-02 | -0.7432324E-02 | 0.2373186E-02 |
| 72 | -1.754360 | 0.526655 | -0.531969 | 0.8790420E-02 | 0.3381773E-01 | 0.9585572E-03 | 0.7629300E+00 | -0.1505152E+01 | 0.6711312E-02 | -0.4968191E-02 | 0.1743121E-02 |
| 73 | -2.206555 | 1.049845 | 1.476889 | 0.2509440E-01 | 0.9412360E-01 | 0.1068975E-01 | 0.1574742E+01 | -0.2424669E+01 | 0.2186311E-01 | -0.2019533E-01 | 0.1667785E-02 |
| 75 | -1.436273 | 1.053501 | 2.217225 | 0.2421639E-01 | 0.9058710E-01 | 0.1004556E-01 | 0.1541922E+01 | -0.2523479E+01 | 0.2091778E-01 | -0.1918878E-01 | 0.1728999E-02 |
| 79 | -0.134965 | -2.260451 | -1.163927 | 0.6570577E-02 | 0.2473613E-01 | 0.6971919E-03 | 0.6421265E+00 | -0.2370768E+01 | 0.4784511E-02 | -0.3384988E-02 | 0.1399522E-02 |
| 81 | -0.347312 | -0.666687 | -3.109367 | 0.2990010E-02 | 0.1134639E-01 | 0.1069750E-03 | 0.3768861E+00 | -0.1379247E+01 | 0.2069243E-02 | -0.1301890E-02 | 0.7673532E-03 |
| 82 | -2.289374 | -1.471006 | -1.046995 | 0.2810612E-01 | 0.1111513E+00 | 0.1517836E-01 | 0.1610770E+01 | -0.2532883E+01 | 0.2598518E-01 | -0.2418254E-01 | 0.1802644E-02 |
| 83 | -2.044138 | 2.066278 | 2.093400 | 0.1199527E-01 | 0.5458530E-01 | 0.1721741E-02 | 0.7935138E+00 | -0.1136295E+01 | 0.1090231E-01 | -0.8158291E-02 | 0.2744017E-02 |
| 84 | -0.158620 | 3.011124 | 0.182542 | 0.5619998E-02 | 0.2262064E-01 | 0.5938611E-03 | 0.5411718E+00 | -0.3220184E+01 | 0.4280176E-02 | -0.2905191E-02 | 0.1374985E-02 |
| 86 | 0.524645 | 1.703145 | 0.511207 | 0.7337018E-02 | 0.2826646E-01 | 0.6077165E-03 | 0.6753690E+00 | -0.1394732E+01 | 0.5506505E-02 | -0.3946396E-02 | 0.1560109E-02 |
| 87 | -0.592458 | -0.574778 | 1.718346 | 0.7343424E-02 | 0.2704497E-01 | 0.5659950E-03 | 0.7068995E+00 | -0.1411064E+01 | 0.5304081E-02 | -0.3846920E-02 | 0.1457161E-02 |
| 88 | -1.858259 | -1.784393 | 1.864339 | 0.1121600E-01 | 0.5005227E-01 | 0.1669936E-02 | 0.7737237E+00 | -0.1251740E+01 | 0.9955654E-02 | -0.7398241E-02 | 0.2557413E-02 |
| 91 | 0.114317 | -0.137819 | 3.039744 | 0.5181059E-02 | 0.2036899E-01 | 0.4780539E-03 | 0.5248170E+00 | -0.3006698E+01 | 0.3840248E-02 | -0.2588248E-02 | 0.1251999E-02 |
| 97 | 1.694343 | -0.574464 | -0.540242 | 0.7707376E-02 | 0.2997181E-01 | 0.6917710E-03 | 0.6914239E+00 | -0.1405990E+01 | 0.5858770E-02 | -0.4224587E-02 | 0.1634183E-02 |
| 98 | -1.807437 | 1.731649 | -1.724634 | 0.1121294E-01 | 0.5297721E-01 | 0.1907411E-02 | 0.7306730E+00 | -0.1282837E+01 | 0.1044241E-01 | -0.7640518E-02 | 0.2801891E-02 |
| 99 | -0.548417 | 1.650356 | -0.557327 | 0.8651529E-02 | 0.3286649E-01 | 0.8601753E-03 | 0.7644480E+00 | -0.1442091E+01 | 0.6524612E-02 | -0.4832601E-02 | 0.1692011E-02 |
| 100 | -1.312326 | 2.194200 | 1.169787 | 0.2709938E-01 | 0.1082673E+00 | 0.1653157E-01 | 0.1556138E+01 | -0.5133222E+01 | 0.2506450E-01 | -0.2306218E-01 | 0.2002323E-02 |
| 105 | -0.407187 | -0.995482 | -2.835363 | 0.2974365E-02 | 0.1136381E-01 | 0.9356309E-04 | 0.3730323E+00 | -0.1205145E+01 | 0.2070596E-02 | -0.1300240E-02 | 0.7703563E-03 |
| 106 | -0.578126 | 0.524349 | -1.648921 | 0.9373500E-02 | 0.3595496E-01 | 0.1124478E-02 | 0.7986514E+00 | -0.1556709E+01 | 0.7188972E-02 | -0.5389204E-02 | 0.1799769E-02 |
| 110 | 1.031376 | -1.414359 | 2.187807 | 0.2392076E-01 | 0.9004404E-01 | 0.1044993E-01 | 0.1519789E+01 | -0.2991129E+01 | 0.2070934E-01 | -0.1890766E-01 | 0.1801673E-02 |
| 114 | 0.440040 | -0.802876 | -1.776760 | 0.5651589E-02 | 0.2195248E-01 | 0.4938486E-03 | 0.5628775E+00 | -0.1974601E+01 | 0.4173603E-02 | -0.2859086E-02 | 0.1314517E-02 |
| 116 | 1.159738 | 1.269774 | -2.209319 | 0.2673734E-01 | 0.1044788E+00 | 0.1588517E-01 | 0.1576820E+01 | -0.7104090E+01 | 0.2427747E-01 | -0.2243525E-01 | 0.1842221E-02 |
| 121 | 0.196452 | 3.005242 | -0.174732 | 0.5563362E-02 | 0.2161785E-01 | 0.5131558E-03 | 0.5567961E+00 | -0.2407032E+01 | 0.4104506E-02 | -0.2804549E-02 | 0.1299957E-02 |
| 124 | 1.663366 | 0.497063 | 0.535519 | 0.7504387E-02 | 0.2911097E-01 | 0.6538884E-03 | 0.6808978E+00 | -0.1408970E+01 | 0.5677727E-02 | -0.4077713E-02 | 0.1600014E-02 |
| 130 | 0.519178 | 0.483828 | 1.660320 | 0.7827674E-02 | 0.3068898E-01 | 0.7336809E-03 | 0.6929234E+00 | -0.1419337E+01 | 0.6000877E-02 | -0.4329508E-02 | 0.1671369E-02 |
| 134 | 0.325770 | -1.580245 | -1.649822 | 0.5353628E-02 | 0.2096889E-01 | 0.4356349E-03 | 0.5384160E+00 | -0.1842419E+01 | 0.3965231E-02 | -0.2688240E-02 | 0.1276991E-02 |
| 139 | 0.399384 | -1.795142 | -0.777986 | 0.6201764E-02 | 0.2250983E-01 | 0.5032416E-03 | 0.6408646E+00 | -0.1837032E+01 | 0.4352712E-02 | -0.3077966E-02 | 0.1274746E-02 |
| 144 | 1.758373 | 1.803101 | 1.765566 | 0.1200150E-01 | 0.5802698E-01 | 0.2240611E-02 | 0.7470953E+00 | -0.1247867E+01 | 0.1147748E-01 | -0.8448222E-02 | 0.3029261E-02 |
| 149 | 2.198372 | 1.385605 | -1.081659 | 0.2373393E-01 | 0.8915383E-01 | 0.1040687E-01 | 0.1515035E+01 | -0.3233104E+01 | 0.2048694E-01 | -0.1868542E-01 | 0.1801521E-02 |
| 151 | 2.000707 | -2.041319 | 2.013011 | 0.1097931E-01 | 0.4678711E-01 | 0.1206894E-02 | 0.7988139E+00 | -0.1080453E+01 | 0.9355109E-02 | -0.7013441E-02 | 0.2341668E-02 |
| 153 | 1.372256 | 2.178288 | -1.105058 | 0.2472321E-01 | 0.8988851E-01 | 0.1098110E-01 | 0.1608485E+01 | -0.3702905E+01 | 0.2100576E-01 | -0.1953940E-01 | 0.1466363E-02 |
| 155 | 1.971522 | -1.811046 | -1.746378 | 0.1543765E-01 | 0.6849840E-01 | 0.3835128E-02 | 0.9628704E+00 | -0.1475034E+01 | 0.1416453E-01 | -0.1120446E-01 | 0.2960072E-02 |
| 160 | 3.009732 | 0.167399 | -0.131000 | 0.5345873E-02 | 0.2134169E-01 | 0.5469606E-03 | 0.5277345E+00 | -0.4268312E+01 | 0.4026229E-02 | -0.2717036E-02 | 0.1309193E-02 |
| 167 | 2.175157 | -1.488301 | 1.002113 | 0.2253314E-01 | 0.8299027E-01 | 0.7929320E-02 | 0.1492642E+01 | -0.2196123E+01 | 0.1899316E-01 | -0.1723875E-01 | 0.1754408E-02 |
| 170 | 3.019154 | -0.170869 | 0.186942 | 0.5279864E-02 | 0.2117124E-01 | 0.4926094E-03 | 0.5210805E+00 | -0.2418185E+01 | 0.3988203E-02 | -0.2683596E-02 | 0.1304606E-02 |
| 177 | 1.045399 | -2.241547 | 1.375311 | 0.2537129E-01 | 0.9466351E-01 | 0.1273669E-01 | 0.1594661E+01 | -0.5161403E+01 | 0.2206709E-01 | -0.2046831E-01 | 0.1598786E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 133 | 1 | 13 | 2.447099 | 2.449155 | 31 |
| 2 | 118 | 1 | 24 | 1.997199 | 1.997374 | 27 |
| 3 | 112 | 1 | 26 | 1.953348 | 1.953558 | 26 |
| 4 | 179 | 1 | 33 | 2.067183 | 2.067435 | 25 |
| 5 | 132 | 1 | 39 | 2.009542 | 2.009828 | 26 |
| 6 | 129 | 1 | 41 | 1.814949 | 1.814957 | 25 |
| 7 | 140 | 2 | 13 | 1.717793 | 1.717811 | 23 |
| 8 | 125 | 2 | 14 | 1.698113 | 1.698158 | 23 |
| 9 | 141 | 2 | 15 | 1.720474 | 1.720495 | 22 |
| 10 | 127 | 2 | 16 | 1.730093 | 1.730100 | 22 |
| 11 | 142 | 3 | 15 | 2.366842 | 2.368740 | 30 |
| 12 | 113 | 3 | 23 | 2.000928 | 2.001220 | 27 |
| 13 | 120 | 3 | 25 | 2.005953 | 2.006270 | 29 |
| 14 | 143 | 3 | 34 | 2.045113 | 2.045370 | 26 |
| 15 | 178 | 3 | 40 | 1.993130 | 1.993384 | 24 |
| 16 | 136 | 3 | 43 | 1.812149 | 1.812159 | 24 |
| 17 | 115 | 4 | 16 | 2.418111 | 2.419845 | 31 |
| 18 | 135 | 4 | 22 | 1.924007 | 1.924495 | 27 |
| 19 | 137 | 4 | 27 | 1.936686 | 1.937025 | 27 |
| 20 | 117 | 4 | 35 | 1.913430 | 1.913862 | 28 |
| 21 | 119 | 4 | 38 | 1.926436 | 1.926944 | 27 |
| 22 | 138 | 4 | 44 | 1.769347 | 1.769350 | 23 |
| 23 | 103 | 5 | 13 | 2.438293 | 2.440345 | 30 |
| 24 | 166 | 5 | 18 | 2.073583 | 2.073772 | 25 |
| 25 | 150 | 5 | 28 | 1.869126 | 1.869168 | 25 |
| 26 | 164 | 5 | 29 | 2.195991 | 2.196293 | 28 |
| 27 | 154 | 5 | 39 | 1.982686 | 1.982930 | 26 |
| 28 | 174 | 5 | 45 | 1.824317 | 1.824342 | 22 |
| 29 | 131 | 6 | 15 | 2.464207 | 2.466298 | 32 |
| 30 | 171 | 6 | 20 | 2.002910 | 2.003187 | 25 |
| 31 | 156 | 6 | 27 | 1.983206 | 1.983478 | 26 |
| 32 | 172 | 6 | 31 | 2.026865 | 2.027107 | 25 |
| 33 | 157 | 6 | 40 | 1.986076 | 1.986343 | 27 |
| 34 | 182 | 6 | 46 | 1.809945 | 1.809948 | 22 |
| 35 | 62 | 7 | 16 | 2.388815 | 2.390422 | 30 |
| 36 | 74 | 7 | 19 | 1.823750 | 1.824106 | 24 |
| 37 | 101 | 7 | 25 | 1.932623 | 1.932939 | 27 |
| 38 | 176 | 7 | 32 | 1.929462 | 1.929911 | 24 |
| 39 | 85 | 7 | 38 | 2.058464 | 2.058901 | 27 |
| 40 | 56 | 7 | 47 | 1.775831 | 1.775847 | 24 |
| 41 | 78 | 8 | 14 | 2.389908 | 2.392831 | 30 |
| 42 | 80 | 8 | 17 | 2.001075 | 2.001251 | 27 |
| 43 | 77 | 8 | 26 | 1.990060 | 1.990238 | 27 |
| 44 | 58 | 8 | 30 | 2.047154 | 2.047448 | 27 |
| 45 | 96 | 8 | 37 | 2.021406 | 2.021977 | 26 |
| 46 | 175 | 8 | 48 | 1.812381 | 1.812392 | 22 |
| 47 | 92 | 9 | 14 | 2.362606 | 2.364961 | 30 |
| 48 | 67 | 9 | 19 | 2.243053 | 2.243299 | 28 |
| 49 | 65 | 9 | 23 | 1.919034 | 1.919384 | 27 |
| 50 | 55 | 9 | 30 | 1.925639 | 1.926156 | 28 |
| 51 | 89 | 9 | 36 | 1.772582 | 1.772594 | 25 |
| 52 | 54 | 9 | 49 | 1.781902 | 1.781919 | 24 |
| 53 | 94 | 10 | 16 | 2.457465 | 2.459363 | 31 |
| 54 | 64 | 10 | 17 | 1.952864 | 1.953062 | 26 |
| 55 | 90 | 10 | 24 | 1.950977 | 1.951178 | 27 |
| 56 | 70 | 10 | 32 | 2.054925 | 2.055175 | 26 |
| 57 | 95 | 10 | 35 | 2.068973 | 2.069211 | 30 |
| 58 | 66 | 10 | 50 | 1.815182 | 1.815192 | 26 |
| 59 | 161 | 11 | 13 | 2.475844 | 2.477537 | 32 |
| 60 | 181 | 11 | 20 | 1.924219 | 1.924610 | 25 |
| 61 | 162 | 11 | 22 | 2.010819 | 2.011236 | 29 |
| 62 | 168 | 11 | 29 | 1.860419 | 1.860709 | 22 |
| 63 | 158 | 11 | 33 | 1.913010 | 1.913481 | 26 |
| 64 | 183 | 11 | 51 | 1.769852 | 1.769860 | 24 |
| 65 | 148 | 12 | 15 | 2.464529 | 2.465958 | 31 |
| 66 | 169 | 12 | 18 | 1.889058 | 1.889478 | 25 |
| 67 | 159 | 12 | 21 | 1.945675 | 1.946468 | 27 |
| 68 | 184 | 12 | 31 | 1.934780 | 1.935227 | 25 |
| 69 | 163 | 12 | 34 | 1.943488 | 1.943983 | 26 |
| 70 | 173 | 12 | 42 | 1.770682 | 1.770689 | 22 |
| 71 | 123 | 14 | 21 | 3.250557 | 3.280547 | 35 |
| 72 | 128 | 14 | 28 | 3.213576 | 3.216673 | 35 |
| 73 | 152 | 18 | 20 | 3.288443 | 3.293583 | 35 |
| 74 | 104 | 21 | 36 | 3.437117 | 3.440581 | 37 |
| 75 | 180 | 21 | 52 | 1.028510 | 1.028595 | 18 |
| 76 | 76 | 25 | 27 | 3.269676 | 3.271967 | 35 |
| 77 | 145 | 28 | 52 | 1.600188 | 1.602439 | 25 |
| 78 | 108 | 28 | 53 | 1.872100 | 1.873702 | 28 |
| 79 | 109 | 37 | 53 | 0.999086 | 0.999158 | 20 |
Timing
| Factor | |
|---|---|
| Cpu | 257507.30 |
| System | 479.28 |
| Elapsed | 259525.32 |
Report data
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