GENERAL INFO
| Title: | /Sand P02W18O62-0H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/116111 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | O62Si2W18 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | C(S) |
| Temperature | 298.150000 K |
| Pressure | 1.000000 atm |
MOLECULAR INFO
| Charge: | -8 |
| 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 | 0.62 |
| System | 0.02 |
| Elapsed | 0.66 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.32 |
| System | 0.04 |
| Elapsed | 1.41 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.46 |
| System | 0.03 |
| Elapsed | 0.51 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -642.3475 | eV |
| Kinetic Energy | 642.9430 | eV |
| Coulomb (Steric+OrbInt) Energy | -29.0009 | eV |
| XC Energy | -638.4151 | eV |
| Solvation | -65.1096 | eV |
| Total Bonding Energy | -731.9302 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000118204 |
| Orthogonalized Fragments: | 0.00085118992960 |
| SCF: | 0.00047830940701 |
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 |
|---|---|---|---|
| -0.04977777 | -0.03057745 | -0.00000000 | 0.05841923 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 102.88537626 | 8.00368222 | 0.00000000 | -205.95939109 | 0.00000000 | 103.07401483 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 5.875843 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 50.970 | 44.367 | 363.841 | 459.178 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 194.009 | 195.787 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 346.056 | 352.018 | |
| G (kJ.mol-1 // kcal.mol-1) | -70371.7 // -16819.2 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | 0.121919 | 2.248051 | 5.201475 |
| O | 0.060314 | 3.741675 | 2.911580 |
| O | 1.616101 | 1.605347 | 2.880212 |
| O | 2.325761 | 3.805024 | 1.603667 |
| O | 4.344205 | 2.370250 | 2.759838 |
| O | 1.429449 | 6.227635 | 2.782933 |
| O | -0.839367 | 1.557971 | -1.374272 |
| O | -3.365054 | 1.463277 | 0.000000 |
| O | -2.713285 | 3.664962 | -1.307161 |
| O | -4.657063 | 2.113473 | -2.438989 |
| O | -2.099142 | 2.124235 | -3.528659 |
| O | 0.121919 | 2.248051 | -5.201475 |
| O | 1.616101 | 1.605347 | -2.880212 |
| O | 0.060314 | 3.741675 | -2.911580 |
| O | -0.839367 | 1.557971 | 1.374272 |
| O | 1.540399 | 1.625000 | 0.000000 |
| O | -0.106592 | 3.712125 | 0.000000 |
| O | -2.713285 | 3.664962 | 1.307161 |
| O | -2.099142 | 2.124235 | 3.528659 |
| O | -4.657063 | 2.113473 | 2.438989 |
| O | -3.388370 | 6.097016 | 0.000000 |
| O | -0.947889 | 5.740171 | 1.355469 |
| O | -0.947889 | 5.740171 | -1.355469 |
| O | 2.325761 | 3.805024 | -1.603667 |
| O | 4.344205 | 2.370250 | -2.759838 |
| O | 4.010375 | 2.301426 | 0.000000 |
| O | 1.398289 | 5.805443 | 0.000000 |
| O | 1.429449 | 6.227635 | -2.782933 |
| O | 0.282073 | -3.731189 | 2.912353 |
| O | 1.708589 | -1.506822 | 2.881591 |
| O | -1.969946 | -2.243154 | 3.529049 |
| O | -0.368636 | -0.011014 | 3.713114 |
| O | 0.253557 | -2.236844 | 5.202797 |
| O | 1.631093 | -1.534852 | 0.000000 |
| O | -0.748285 | -1.603993 | 1.374795 |
| O | 0.105324 | -3.712217 | 0.000000 |
| O | -0.748285 | -1.603993 | -1.374795 |
| O | 1.784908 | -6.138854 | 2.781902 |
| O | 2.541514 | -3.664032 | 1.603654 |
| O | 1.738256 | -5.711054 | 0.000000 |
| O | -0.612011 | -5.786134 | 1.353660 |
| O | 4.475797 | -2.117013 | 2.759398 |
| O | 4.138106 | -2.063855 | 0.000000 |
| O | 3.397246 | 0.097408 | 1.538718 |
| O | -3.272468 | -1.660559 | 0.000000 |
| O | -2.495522 | -3.815676 | 1.310759 |
| O | -4.524107 | -2.376689 | 2.440828 |
| O | -3.032505 | -0.086121 | 2.173020 |
| O | 1.784908 | -6.138854 | -2.781902 |
| O | 2.541514 | -3.664032 | -1.603654 |
| O | 0.282073 | -3.731189 | -2.912353 |
| O | -0.612011 | -5.786134 | -1.353660 |
| O | -2.495522 | -3.815676 | -1.310759 |
| O | -3.033816 | -6.275740 | 0.000000 |
| O | 1.708589 | -1.506822 | -2.881591 |
| O | 3.397246 | 0.097408 | -1.538718 |
| O | 4.475797 | -2.117013 | -2.759398 |
| O | -4.524107 | -2.376689 | -2.440828 |
| O | -3.032505 | -0.086121 | -2.173020 |
| O | -1.969946 | -2.243154 | -3.529049 |
| O | -0.368636 | -0.011014 | -3.713114 |
| O | 0.253557 | -2.236844 | -5.202797 |
| W | -3.036832 | 1.816002 | -1.858349 |
| W | -0.170367 | 1.891382 | -3.516939 |
| W | -3.036832 | 1.816002 | 1.858349 |
| W | -2.092582 | 4.928272 | 0.000000 |
| W | 3.049375 | 1.978623 | -1.654935 |
| W | 0.834495 | 5.002811 | -1.691101 |
| W | -0.170367 | 1.891382 | 3.516939 |
| W | 3.049375 | 1.978623 | 1.654935 |
| W | 0.834495 | 5.002811 | 1.691101 |
| W | -0.058219 | -1.897874 | 3.518187 |
| W | 1.114017 | -4.953920 | 1.690466 |
| W | 3.156942 | -1.813131 | 1.655533 |
| W | -2.925784 | -1.974203 | 1.862159 |
| W | 1.114017 | -4.953920 | -1.690466 |
| W | -1.814717 | -5.026475 | 0.000000 |
| W | 3.156942 | -1.813131 | -1.655533 |
| W | -2.925784 | -1.974203 | -1.862159 |
| W | -0.058219 | -1.897874 | -3.518187 |
| Si | -0.058358 | 2.026465 | 0.000000 |
| Si | 0.057766 | -2.026319 | 0.000000 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 82 |
| 3,+1 | 66 |
| 3,-1 | 131 |
| 3,+3 | 15 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 0.121919 | 2.248051 | 5.201475 | 0.3193121E+03 |
| 2 | 0.060314 | 3.741675 | 2.911580 | 0.3188881E+03 |
| 3 | 1.616101 | 1.605347 | 2.880212 | 0.3188947E+03 |
| 4 | 2.325761 | 3.805024 | 1.603667 | 0.3188889E+03 |
| 5 | 4.344205 | 2.370250 | 2.759838 | 0.3193115E+03 |
| 6 | 1.429449 | 6.227635 | 2.782933 | 0.3193007E+03 |
| 7 | -0.839367 | 1.557971 | -1.374272 | 0.3186450E+03 |
| 8 | -3.365054 | 1.463277 | 0.000000 | 0.3188958E+03 |
| 9 | -2.713285 | 3.664962 | -1.307161 | 0.3188874E+03 |
| 10 | -4.657063 | 2.113473 | -2.438989 | 0.3193123E+03 |
| 11 | -2.099142 | 2.124235 | -3.528659 | 0.3189723E+03 |
| 12 | 0.121919 | 2.248051 | -5.201475 | 0.3193121E+03 |
| 13 | 1.616101 | 1.605347 | -2.880212 | 0.3188947E+03 |
| 14 | 0.060314 | 3.741675 | -2.911580 | 0.3188881E+03 |
| 15 | -0.839367 | 1.557971 | 1.374272 | 0.3186450E+03 |
| 16 | 1.540399 | 1.625000 | 0.000000 | 0.3186439E+03 |
| 17 | -0.106592 | 3.712125 | 0.000000 | 0.3186677E+03 |
| 18 | -2.713285 | 3.664962 | 1.307161 | 0.3188874E+03 |
| 19 | -2.099142 | 2.124235 | 3.528659 | 0.3189723E+03 |
| 20 | -4.657063 | 2.113473 | 2.438989 | 0.3193123E+03 |
| 21 | -3.388370 | 6.097016 | 0.000000 | 0.3193024E+03 |
| 22 | -0.947889 | 5.740171 | 1.355469 | 0.3189648E+03 |
| 23 | -0.947889 | 5.740171 | -1.355469 | 0.3189648E+03 |
| 24 | 2.325761 | 3.805024 | -1.603667 | 0.3188889E+03 |
| 25 | 4.344205 | 2.370250 | -2.759838 | 0.3193115E+03 |
| 26 | 4.010375 | 2.301426 | 0.000000 | 0.3189718E+03 |
| 27 | 1.398289 | 5.805443 | 0.000000 | 0.3189646E+03 |
| 28 | 1.429449 | 6.227635 | -2.782933 | 0.3193007E+03 |
| 29 | 0.282073 | -3.731189 | 2.912353 | 0.3188878E+03 |
| 30 | 1.708589 | -1.506822 | 2.881591 | 0.3188953E+03 |
| 31 | -1.969946 | -2.243154 | 3.529049 | 0.3189720E+03 |
| 32 | -0.368636 | -0.011014 | 3.713114 | 0.3188486E+03 |
| 33 | 0.253557 | -2.236844 | 5.202797 | 0.3193123E+03 |
| 34 | 1.631093 | -1.534852 | 0.000000 | 0.3186444E+03 |
| 35 | -0.748285 | -1.603993 | 1.374795 | 0.3186444E+03 |
| 36 | 0.105324 | -3.712217 | 0.000000 | 0.3186680E+03 |
| 37 | -0.748285 | -1.603993 | -1.374795 | 0.3186444E+03 |
| 38 | 1.784908 | -6.138854 | 2.781902 | 0.3193020E+03 |
| 39 | 2.541514 | -3.664032 | 1.603654 | 0.3188871E+03 |
| 40 | 1.738256 | -5.711054 | 0.000000 | 0.3189646E+03 |
| 41 | -0.612011 | -5.786134 | 1.353660 | 0.3189647E+03 |
| 42 | 4.475797 | -2.117013 | 2.759398 | 0.3193124E+03 |
| 43 | 4.138106 | -2.063855 | 0.000000 | 0.3189721E+03 |
| 44 | 3.397246 | 0.097408 | 1.538718 | 0.3188493E+03 |
| 45 | -3.272468 | -1.660559 | 0.000000 | 0.3188944E+03 |
| 46 | -2.495522 | -3.815676 | 1.310759 | 0.3188900E+03 |
| 47 | -4.524107 | -2.376689 | 2.440828 | 0.3193114E+03 |
| 48 | -3.032505 | -0.086121 | 2.173020 | 0.3188483E+03 |
| 49 | 1.784908 | -6.138854 | -2.781902 | 0.3193021E+03 |
| 50 | 2.541514 | -3.664032 | -1.603654 | 0.3188871E+03 |
| 51 | 0.282073 | -3.731189 | -2.912353 | 0.3188879E+03 |
| 52 | -0.612011 | -5.786134 | -1.353660 | 0.3189648E+03 |
| 53 | -2.495522 | -3.815676 | -1.310759 | 0.3188900E+03 |
| 54 | -3.033816 | -6.275740 | 0.000000 | 0.3193003E+03 |
| 55 | 1.708589 | -1.506822 | -2.881591 | 0.3188953E+03 |
| 56 | 3.397246 | 0.097408 | -1.538718 | 0.3188493E+03 |
| 57 | 4.475797 | -2.117013 | -2.759398 | 0.3193124E+03 |
| 58 | -4.524107 | -2.376689 | -2.440828 | 0.3193114E+03 |
| 59 | -3.032505 | -0.086121 | -2.173020 | 0.3188483E+03 |
| 60 | -1.969946 | -2.243154 | -3.529049 | 0.3189720E+03 |
| 61 | -0.368636 | -0.011014 | -3.713114 | 0.3188486E+03 |
| 62 | 0.253557 | -2.236844 | -5.202797 | 0.3193123E+03 |
| 63 | -3.036832 | 1.816002 | -1.858349 | 0.4361414E+07 |
| 64 | -0.170367 | 1.891382 | -3.516939 | 0.4361414E+07 |
| 65 | -3.036832 | 1.816002 | 1.858349 | 0.4361414E+07 |
| 66 | -2.092582 | 4.928272 | 0.000000 | 0.4361414E+07 |
| 67 | 3.049375 | 1.978623 | -1.654935 | 0.4361414E+07 |
| 68 | 0.834495 | 5.002811 | -1.691101 | 0.4361414E+07 |
| 69 | -0.170367 | 1.891382 | 3.516939 | 0.4361414E+07 |
| 70 | 3.049375 | 1.978623 | 1.654935 | 0.4361414E+07 |
| 71 | 0.834495 | 5.002811 | 1.691101 | 0.4361414E+07 |
| 72 | -0.058219 | -1.897874 | 3.518187 | 0.4361414E+07 |
| 73 | 1.114017 | -4.953920 | 1.690466 | 0.4361414E+07 |
| 74 | 3.156942 | -1.813131 | 1.655533 | 0.4361414E+07 |
| 75 | -2.925784 | -1.974203 | 1.862159 | 0.4361414E+07 |
| 76 | 1.114017 | -4.953920 | -1.690466 | 0.4361414E+07 |
| 77 | -1.814717 | -5.026475 | 0.000000 | 0.4361414E+07 |
| 78 | 3.156942 | -1.813131 | -1.655533 | 0.4361414E+07 |
| 79 | -2.925784 | -1.974203 | -1.862159 | 0.4361414E+07 |
| 80 | -0.058219 | -1.897874 | -3.518187 | 0.4361414E+07 |
| 81 | -0.058358 | 2.026465 | 0.000000 | 0.1943293E+04 |
| 82 | 0.057766 | -2.026319 | 0.000000 | 0.1943295E+04 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 83 | -3.258471 | -0.096115 | -0.404346 | 0.5801471E-02 | 0.2594929E-01 | 0.6316248E-03 | 0.4974138E+00 | -0.1686708E+01 | 0.4862697E-02 | -0.3238069E-02 | 0.1624627E-02 |
| 84 | -3.258471 | -0.096115 | 0.404346 | 0.5801471E-02 | 0.2594930E-01 | 0.6316248E-03 | 0.4974138E+00 | -0.1686708E+01 | 0.4862697E-02 | -0.3238069E-02 | 0.1624627E-02 |
| 86 | -1.367765 | 3.031658 | -0.804231 | 0.9971975E-02 | 0.4112931E-01 | 0.1258179E-02 | 0.7740406E+00 | -0.1373215E+01 | 0.8181375E-02 | -0.6080422E-02 | 0.2100953E-02 |
| 90 | -1.191420 | -3.102570 | 0.806359 | 0.1000715E-01 | 0.4128390E-01 | 0.1266300E-02 | 0.7756811E+00 | -0.1372150E+01 | 0.8214948E-02 | -0.6108921E-02 | 0.2106028E-02 |
| 91 | -2.714306 | -3.069889 | 0.000000 | 0.1205170E-01 | 0.6057815E-01 | 0.2442631E-02 | 0.7206276E+00 | -0.1248845E+01 | 0.1191529E-01 | -0.8686036E-02 | 0.3229251E-02 |
| 92 | -1.191420 | -3.102570 | -0.806359 | 0.1000715E-01 | 0.4128390E-01 | 0.1266300E-02 | 0.7756811E+00 | -0.1372150E+01 | 0.8214948E-02 | -0.6108921E-02 | 0.2106028E-02 |
| 98 | -1.363822 | -0.038991 | 1.566617 | 0.5053283E-02 | 0.2120658E-01 | 0.3354037E-03 | 0.4835394E+00 | -0.1371123E+01 | 0.3961689E-02 | -0.2621733E-02 | 0.1339956E-02 |
| 100 | -1.699999 | 0.401153 | 2.919992 | 0.6953015E-02 | 0.2987921E-01 | 0.8234104E-03 | 0.5841612E+00 | -0.1643978E+01 | 0.5707129E-02 | -0.3944457E-02 | 0.1762672E-02 |
| 102 | -1.699999 | 0.401153 | -2.919992 | 0.6953015E-02 | 0.2987921E-01 | 0.8234104E-03 | 0.5841612E+00 | -0.1643978E+01 | 0.5707129E-02 | -0.3944457E-02 | 0.1762672E-02 |
| 103 | -1.363822 | -0.038991 | -1.566617 | 0.5053283E-02 | 0.2120658E-01 | 0.3354037E-03 | 0.4835394E+00 | -0.1371123E+01 | 0.3961689E-02 | -0.2621733E-02 | 0.1339956E-02 |
| 104 | -1.796497 | 1.645569 | 0.000000 | 0.9452187E-02 | 0.3871956E-01 | 0.1143955E-02 | 0.7520325E+00 | -0.1399559E+01 | 0.7666525E-02 | -0.5653160E-02 | 0.2013365E-02 |
| 111 | -1.450552 | 1.842521 | -2.432400 | 0.3227617E-01 | 0.1277378E+00 | 0.2162397E-01 | 0.1765077E+01 | -0.3363953E+01 | 0.3068410E-01 | -0.2943374E-01 | 0.1250356E-02 |
| 112 | -2.888997 | 2.906523 | 0.000000 | 0.1207055E-01 | 0.6069418E-01 | 0.2449806E-02 | 0.7211264E+00 | -0.1243976E+01 | 0.1193937E-01 | -0.8705196E-02 | 0.3234174E-02 |
| 114 | -1.118622 | -3.464290 | -2.115247 | 0.5996418E-02 | 0.2496374E-01 | 0.6374769E-03 | 0.5463320E+00 | -0.2084418E+01 | 0.4728894E-02 | -0.3216853E-02 | 0.1512041E-02 |
| 115 | -1.118622 | -3.464290 | 2.115247 | 0.5996418E-02 | 0.2496374E-01 | 0.6374769E-03 | 0.5463320E+00 | -0.2084418E+01 | 0.4728894E-02 | -0.3216853E-02 | 0.1512041E-02 |
| 117 | 0.825892 | 1.719006 | 1.515821 | 0.9372934E-02 | 0.3844494E-01 | 0.1127536E-02 | 0.7468498E+00 | -0.1399301E+01 | 0.7603848E-02 | -0.5596461E-02 | 0.2007387E-02 |
| 118 | 0.825892 | 1.719006 | -1.515821 | 0.9372934E-02 | 0.3844494E-01 | 0.1127536E-02 | 0.7468498E+00 | -0.1399301E+01 | 0.7603848E-02 | -0.5596461E-02 | 0.2007387E-02 |
| 121 | -1.450552 | 1.842521 | 2.432400 | 0.3227617E-01 | 0.1277378E+00 | 0.2162397E-01 | 0.1765077E+01 | -0.3363953E+01 | 0.3068410E-01 | -0.2943374E-01 | 0.1250356E-02 |
| 125 | 1.271811 | 0.037672 | -3.034184 | 0.5892865E-02 | 0.2648079E-01 | 0.6490641E-03 | 0.5002953E+00 | -0.1660102E+01 | 0.4965473E-02 | -0.3310750E-02 | 0.1654723E-02 |
| 126 | -1.320282 | 3.398258 | 2.114300 | 0.6030819E-02 | 0.2508766E-01 | 0.6517925E-03 | 0.5488414E+00 | -0.2182931E+01 | 0.4754991E-02 | -0.3238067E-02 | 0.1516924E-02 |
| 127 | -1.320282 | 3.398258 | -2.114300 | 0.6030819E-02 | 0.2508766E-01 | 0.6517925E-03 | 0.5488414E+00 | -0.2182931E+01 | 0.4754991E-02 | -0.3238067E-02 | 0.1516924E-02 |
| 128 | 1.271811 | 0.037672 | 3.034184 | 0.5892865E-02 | 0.2648079E-01 | 0.6490641E-03 | 0.5002953E+00 | -0.1660102E+01 | 0.4965473E-02 | -0.3310750E-02 | 0.1654723E-02 |
| 129 | -0.266734 | -4.725039 | -0.668602 | 0.3078895E-01 | 0.1196188E+00 | 0.1988729E-01 | 0.1742363E+01 | -0.4230031E+01 | 0.2862060E-01 | -0.2733651E-01 | 0.1284091E-02 |
| 131 | 0.031814 | -3.068479 | 1.511365 | 0.9962115E-02 | 0.4110073E-01 | 0.1256974E-02 | 0.7733027E+00 | -0.1373644E+01 | 0.8174427E-02 | -0.6073670E-02 | 0.2100757E-02 |
| 133 | -0.675964 | -0.019474 | -1.964417 | 0.5052626E-02 | 0.2117966E-01 | 0.3344683E-03 | 0.4840490E+00 | -0.1370962E+01 | 0.3957111E-02 | -0.2619305E-02 | 0.1337806E-02 |
| 135 | 0.031814 | -3.068479 | -1.511365 | 0.9962115E-02 | 0.4110073E-01 | 0.1256974E-02 | 0.7733027E+00 | -0.1373644E+01 | 0.8174427E-02 | -0.6073670E-02 | 0.2100757E-02 |
| 139 | -0.675964 | -0.019474 | 1.964417 | 0.5052626E-02 | 0.2117966E-01 | 0.3344683E-03 | 0.4840490E+00 | -0.1370962E+01 | 0.3957111E-02 | -0.2619305E-02 | 0.1337806E-02 |
| 142 | -1.672274 | -0.495107 | -2.918756 | 0.6979906E-02 | 0.2994780E-01 | 0.8349776E-03 | 0.5865849E+00 | -0.1665768E+01 | 0.5723255E-02 | -0.3959560E-02 | 0.1763695E-02 |
| 147 | 0.923692 | -1.668888 | 1.517473 | 0.9342842E-02 | 0.3830470E-01 | 0.1118157E-02 | 0.7455775E+00 | -0.1398199E+01 | 0.7574080E-02 | -0.5571985E-02 | 0.2002095E-02 |
| 148 | 1.989792 | 0.058316 | 2.619359 | 0.5889846E-02 | 0.2643275E-01 | 0.6459823E-03 | 0.5007766E+00 | -0.1657908E+01 | 0.4956996E-02 | -0.3305805E-02 | 0.1651192E-02 |
| 149 | 1.989792 | 0.058316 | -2.619359 | 0.5889846E-02 | 0.2643275E-01 | 0.6459823E-03 | 0.5007766E+00 | -0.1657908E+01 | 0.4956996E-02 | -0.3305805E-02 | 0.1651192E-02 |
| 150 | 0.923692 | -1.668888 | -1.517473 | 0.9342842E-02 | 0.3830470E-01 | 0.1118157E-02 | 0.7455775E+00 | -0.1398199E+01 | 0.7574080E-02 | -0.5571985E-02 | 0.2002095E-02 |
| 152 | 1.247591 | 3.103001 | 0.705765 | 0.1000505E-01 | 0.4126906E-01 | 0.1267784E-02 | 0.7756889E+00 | -0.1374045E+01 | 0.8212008E-02 | -0.6106751E-02 | 0.2105257E-02 |
| 153 | -0.145990 | 3.064966 | -1.510568 | 0.9988797E-02 | 0.4121129E-01 | 0.1263102E-02 | 0.7746738E+00 | -0.1373132E+01 | 0.8198770E-02 | -0.6094717E-02 | 0.2104053E-02 |
| 155 | -0.145990 | 3.064966 | 1.510568 | 0.9988797E-02 | 0.4121129E-01 | 0.1263102E-02 | 0.7746738E+00 | -0.1373132E+01 | 0.8198770E-02 | -0.6094717E-02 | 0.2104053E-02 |
| 156 | 1.247591 | 3.103001 | -0.705765 | 0.1000505E-01 | 0.4126906E-01 | 0.1267784E-02 | 0.7756889E+00 | -0.1374045E+01 | 0.8212008E-02 | -0.6106751E-02 | 0.2105257E-02 |
| 162 | 0.645211 | 4.734641 | -0.000000 | 0.3080766E-01 | 0.1197583E+00 | 0.1993697E-01 | 0.1742097E+01 | -0.4237850E+01 | 0.2865265E-01 | -0.2736573E-01 | 0.1286917E-02 |
| 166 | 2.080250 | 3.959976 | -0.000000 | 0.5999601E-02 | 0.2506370E-01 | 0.6779579E-03 | 0.5446345E+00 | -0.2388284E+01 | 0.4746057E-02 | -0.3226188E-02 | 0.1519869E-02 |
| 168 | -1.697094 | -1.746476 | -0.000000 | 0.9477775E-02 | 0.3884978E-01 | 0.1153501E-02 | 0.7528964E+00 | -0.1401243E+01 | 0.7693708E-02 | -0.5674970E-02 | 0.2018738E-02 |
| 172 | 2.304074 | -3.840304 | 0.000000 | 0.5981844E-02 | 0.2503273E-01 | 0.6650124E-03 | 0.5426213E+00 | -0.2241974E+01 | 0.4738092E-02 | -0.3218002E-02 | 0.1520090E-02 |
| 175 | 1.314720 | 3.023859 | -2.430410 | 0.1204050E-01 | 0.6059688E-01 | 0.2441919E-02 | 0.7192899E+00 | -0.1245803E+01 | 0.1191559E-01 | -0.8681968E-02 | 0.3233627E-02 |
| 176 | 2.750020 | 1.961017 | -0.000000 | 0.3223841E-01 | 0.1272980E+00 | 0.2146077E-01 | 0.1767724E+01 | -0.3345041E+01 | 0.3059248E-01 | -0.2936047E-01 | 0.1232012E-02 |
| 177 | 1.314720 | 3.023859 | 2.430410 | 0.1204050E-01 | 0.6059688E-01 | 0.2441919E-02 | 0.7192899E+00 | -0.1245803E+01 | 0.1191559E-01 | -0.8681968E-02 | 0.3233627E-02 |
| 180 | 2.037982 | 0.057754 | -0.398208 | 0.5059598E-02 | 0.2124672E-01 | 0.3362074E-03 | 0.4836316E+00 | -0.1369859E+01 | 0.3969269E-02 | -0.2626858E-02 | 0.1342410E-02 |
| 181 | 2.037982 | 0.057754 | 0.398208 | 0.5059598E-02 | 0.2124672E-01 | 0.3362074E-03 | 0.4836316E+00 | -0.1369859E+01 | 0.3969269E-02 | -0.2626858E-02 | 0.1342410E-02 |
| 184 | 3.355689 | 0.543046 | -0.000000 | 0.7001487E-02 | 0.3002717E-01 | 0.8419414E-03 | 0.5880521E+00 | -0.1673023E+01 | 0.5740260E-02 | -0.3973726E-02 | 0.1766533E-02 |
| 185 | 2.337859 | 3.496935 | -0.000000 | 0.6007248E-02 | 0.2497717E-01 | 0.6392835E-03 | 0.5476831E+00 | -0.2099244E+01 | 0.4732843E-02 | -0.3221395E-02 | 0.1511448E-02 |
| 187 | 3.385477 | -0.354573 | -0.000000 | 0.6952339E-02 | 0.2985771E-01 | 0.8185705E-03 | 0.5844869E+00 | -0.1634153E+01 | 0.5703429E-02 | -0.3942430E-02 | 0.1760999E-02 |
| 200 | -1.367765 | 3.031658 | 0.804231 | 0.9971975E-02 | 0.4112931E-01 | 0.1258179E-02 | 0.7740406E+00 | -0.1373215E+01 | 0.8181375E-02 | -0.6080422E-02 | 0.2100953E-02 |
| 205 | -0.266734 | -4.725039 | 0.668602 | 0.3078895E-01 | 0.1196188E+00 | 0.1988729E-01 | 0.1742363E+01 | -0.4230031E+01 | 0.2862060E-01 | -0.2733651E-01 | 0.1284091E-02 |
| 206 | -1.672274 | -0.495107 | 2.918756 | 0.6979906E-02 | 0.2994780E-01 | 0.8349776E-03 | 0.5865849E+00 | -0.1665768E+01 | 0.5723255E-02 | -0.3959560E-02 | 0.1763695E-02 |
| 207 | -0.522879 | 4.702577 | -0.677479 | 0.3072083E-01 | 0.1192504E+00 | 0.1974375E-01 | 0.1741305E+01 | -0.4197915E+01 | 0.2852721E-01 | -0.2724181E-01 | 0.1285397E-02 |
| 208 | -0.522879 | 4.702577 | 0.677479 | 0.3072083E-01 | 0.1192504E+00 | 0.1974375E-01 | 0.1741305E+01 | -0.4197915E+01 | 0.2852721E-01 | -0.2724181E-01 | 0.1285397E-02 |
| 214 | -1.209160 | 3.875497 | -1.898201 | 0.6004539E-02 | 0.2513285E-01 | 0.6745349E-03 | 0.5438815E+00 | -0.2290787E+01 | 0.4758361E-02 | -0.3233511E-02 | 0.1524850E-02 |
| 215 | -1.209160 | 3.875497 | 1.898201 | 0.6004539E-02 | 0.2513285E-01 | 0.6745349E-03 | 0.5438815E+00 | -0.2290787E+01 | 0.4758361E-02 | -0.3233511E-02 | 0.1524850E-02 |
| 216 | 1.489458 | -2.941897 | -2.431446 | 0.1207451E-01 | 0.6074581E-01 | 0.2453948E-02 | 0.7209072E+00 | -0.1243542E+01 | 0.1194897E-01 | -0.8711492E-02 | 0.3237480E-02 |
| 217 | 1.422037 | -3.029479 | -0.706016 | 0.9986901E-02 | 0.4120921E-01 | 0.1264174E-02 | 0.7744679E+00 | -0.1374084E+01 | 0.8198002E-02 | -0.6093702E-02 | 0.2104300E-02 |
| 218 | 1.422037 | -3.029479 | 0.706016 | 0.9986901E-02 | 0.4120921E-01 | 0.1264174E-02 | 0.7744679E+00 | -0.1374084E+01 | 0.8198002E-02 | -0.6093702E-02 | 0.2104300E-02 |
| 219 | 1.489458 | -2.941897 | 2.431446 | 0.1207451E-01 | 0.6074581E-01 | 0.2453948E-02 | 0.7209072E+00 | -0.1243542E+01 | 0.1194897E-01 | -0.8711492E-02 | 0.3237480E-02 |
| 221 | 2.533889 | -3.374495 | -0.000000 | 0.6033658E-02 | 0.2503393E-01 | 0.6664020E-03 | 0.5504511E+00 | -0.2454563E+01 | 0.4746485E-02 | -0.3234490E-02 | 0.1511996E-02 |
| 228 | -0.981665 | -3.931738 | -1.902526 | 0.5991802E-02 | 0.2504955E-01 | 0.6780141E-03 | 0.5437621E+00 | -0.2398573E+01 | 0.4742467E-02 | -0.3222546E-02 | 0.1519921E-02 |
| 229 | -0.981665 | -3.931738 | 1.902526 | 0.5991802E-02 | 0.2504955E-01 | 0.6780141E-03 | 0.5437621E+00 | -0.2398573E+01 | 0.4742467E-02 | -0.3222546E-02 | 0.1519921E-02 |
| 232 | 0.917160 | -4.689490 | -0.000000 | 0.3069540E-01 | 0.1190927E+00 | 0.1968428E-01 | 0.1741206E+01 | -0.4182184E+01 | 0.2848900E-01 | -0.2720481E-01 | 0.1284188E-02 |
| 251 | -1.337062 | -1.921774 | -2.435356 | 0.3233639E-01 | 0.1280705E+00 | 0.2175332E-01 | 0.1765970E+01 | -0.3377588E+01 | 0.3076879E-01 | -0.2951994E-01 | 0.1248850E-02 |
| 252 | -1.337062 | -1.921774 | 2.435356 | 0.3233639E-01 | 0.1280705E+00 | 0.2175332E-01 | 0.1765970E+01 | -0.3377588E+01 | 0.3076879E-01 | -0.2951994E-01 | 0.1248850E-02 |
| 267 | 2.858354 | -1.802236 | 0.000000 | 0.3217365E-01 | 0.1269318E+00 | 0.2133173E-01 | 0.1766892E+01 | -0.3338713E+01 | 0.3050008E-01 | -0.2926721E-01 | 0.1232867E-02 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 85 | -3.307552 | -0.097957 | 0.000000 | 0.6216773E-02 | 0.2501211E-01 | 0.1067505E-02 | 0.5790791E+00 | 0.5797122E+00 | 0.4772184E-02 | -0.3291341E-02 | 0.1480843E-02 |
| 88 | -3.027230 | 0.802887 | -2.014928 | 0.1431129E+00 | 0.6153153E+00 | 0.1188478E+01 | 0.4385105E+01 | 0.6644162E-02 | 0.2149785E+00 | -0.2761281E+00 | -0.6114965E-01 |
| 89 | -3.027230 | 0.802887 | 2.014928 | 0.1431129E+00 | 0.6153153E+00 | 0.1188478E+01 | 0.4385105E+01 | 0.6644162E-02 | 0.2149785E+00 | -0.2761281E+00 | -0.6114965E-01 |
| 93 | -2.401720 | -2.113365 | -2.737288 | 0.1445968E+00 | 0.5671646E+00 | 0.1112986E+01 | 0.4839886E+01 | 0.4534722E-01 | 0.2089029E+00 | -0.2760147E+00 | -0.6711179E-01 |
| 94 | -2.687390 | -2.944133 | -1.558490 | 0.1298137E+00 | 0.5485155E+00 | 0.9399973E+00 | 0.4181110E+01 | 0.1590300E-01 | 0.1869777E+00 | -0.2368266E+00 | -0.4984886E-01 |
| 96 | -2.687390 | -2.944133 | 1.558490 | 0.1298137E+00 | 0.5485155E+00 | 0.9399973E+00 | 0.4181110E+01 | 0.1590300E-01 | 0.1869777E+00 | -0.2368266E+00 | -0.4984886E-01 |
| 97 | -2.401720 | -2.113365 | 2.737288 | 0.1445968E+00 | 0.5671646E+00 | 0.1112986E+01 | 0.4839886E+01 | 0.4534722E-01 | 0.2089029E+00 | -0.2760147E+00 | -0.6711179E-01 |
| 101 | -1.684848 | -0.051464 | -2.916605 | 0.7450732E-02 | 0.3013836E-01 | 0.1489470E-02 | 0.6498678E+00 | 0.8982098E+00 | 0.5839142E-02 | -0.4143693E-02 | 0.1695449E-02 |
| 105 | -0.783077 | -0.022648 | 1.355440 | 0.6361186E-02 | 0.2412200E-01 | 0.1075119E-02 | 0.6238736E+00 | 0.7261881E-01 | 0.4647378E-02 | -0.3264257E-02 | 0.1383122E-02 |
| 107 | -0.783077 | -0.022648 | -1.355440 | 0.6361186E-02 | 0.2412200E-01 | 0.1075119E-02 | 0.6238736E+00 | 0.7261881E-01 | 0.4647378E-02 | -0.3264257E-02 | 0.1383122E-02 |
| 108 | -1.684848 | -0.051464 | 2.916605 | 0.7450732E-02 | 0.3013836E-01 | 0.1489470E-02 | 0.6498678E+00 | 0.8982098E+00 | 0.5839142E-02 | -0.4143693E-02 | 0.1695449E-02 |
| 109 | -1.894638 | 1.694220 | -1.586602 | 0.6596109E-01 | 0.2557019E+00 | 0.1842448E+00 | 0.2901966E+01 | 0.2234074E-01 | 0.7353524E-01 | -0.8314500E-01 | -0.9609767E-02 |
| 110 | -1.894638 | 1.694220 | 1.586602 | 0.6596109E-01 | 0.2557019E+00 | 0.1842448E+00 | 0.2901966E+01 | 0.2234074E-01 | 0.7353524E-01 | -0.8314500E-01 | -0.9609767E-02 |
| 113 | -1.067419 | -3.714739 | -2.039900 | 0.6056420E-02 | 0.2454630E-01 | 0.8281532E-03 | 0.5649202E+00 | 0.2103183E+01 | 0.4668829E-02 | -0.3201083E-02 | 0.1467746E-02 |
| 116 | -1.067419 | -3.714739 | 2.039900 | 0.6056420E-02 | 0.2454630E-01 | 0.8281532E-03 | 0.5649202E+00 | 0.2103183E+01 | 0.4668829E-02 | -0.3201083E-02 | 0.1467746E-02 |
| 120 | -0.501052 | 1.730986 | 2.393153 | 0.6528409E-01 | 0.2526284E+00 | 0.1795631E+00 | 0.2887198E+01 | 0.2132886E-01 | 0.7249590E-01 | -0.8183472E-01 | -0.9338813E-02 |
| 122 | -1.193925 | 2.011527 | 3.503845 | 0.1436925E+00 | 0.5633373E+00 | 0.1097398E+01 | 0.4822083E+01 | 0.4346838E-01 | 0.2070754E+00 | -0.2733164E+00 | -0.6624103E-01 |
| 123 | -0.501052 | 1.730986 | -2.393153 | 0.6528409E-01 | 0.2526284E+00 | 0.1795631E+00 | 0.2887198E+01 | 0.2132886E-01 | 0.7249590E-01 | -0.8183472E-01 | -0.9338813E-02 |
| 124 | -1.193925 | 2.011527 | -3.503845 | 0.1436925E+00 | 0.5633373E+00 | 0.1097398E+01 | 0.4822083E+01 | 0.4346838E-01 | 0.2070754E+00 | -0.2733164E+00 | -0.6624103E-01 |
| 130 | 0.126614 | -2.864303 | 3.182095 | 0.1328574E+00 | 0.5624215E+00 | 0.9904583E+00 | 0.4238324E+01 | 0.1723591E-01 | 0.1930588E+00 | -0.2455121E+00 | -0.5245339E-01 |
| 132 | 0.108842 | -2.081995 | -4.427747 | 0.2381164E+00 | 0.9052889E+00 | 0.3136421E+01 | 0.6963187E+01 | 0.2605716E-02 | 0.4135355E+00 | -0.6007487E+00 | -0.1872132E+00 |
| 134 | -0.399079 | -1.757013 | -2.394093 | 0.6504572E-01 | 0.2516008E+00 | 0.1779743E+00 | 0.2881369E+01 | 0.2085341E-01 | 0.7213993E-01 | -0.8137965E-01 | -0.9239719E-02 |
| 136 | -0.276391 | -1.855446 | -0.569850 | 0.1399405E+00 | 0.7392082E+00 | 0.1653553E+01 | 0.3516294E+01 | 0.3246208E-01 | 0.2315044E+00 | -0.2782068E+00 | -0.4670239E-01 |
| 137 | -0.276391 | -1.855446 | 0.569850 | 0.1399405E+00 | 0.7392082E+00 | 0.1653553E+01 | 0.3516294E+01 | 0.3246208E-01 | 0.2315044E+00 | -0.2782068E+00 | -0.4670239E-01 |
| 138 | -0.399079 | -1.757013 | 2.394093 | 0.6504572E-01 | 0.2516008E+00 | 0.1779743E+00 | 0.2881369E+01 | 0.2085341E-01 | 0.7213993E-01 | -0.8137965E-01 | -0.9239719E-02 |
| 140 | 0.108842 | -2.081995 | 4.427747 | 0.2381164E+00 | 0.9052889E+00 | 0.3136421E+01 | 0.6963187E+01 | 0.2605716E-02 | 0.4135355E+00 | -0.6007487E+00 | -0.1872132E+00 |
| 141 | -1.072981 | -2.077555 | -3.504643 | 0.1437545E+00 | 0.5633440E+00 | 0.1097910E+01 | 0.4825496E+01 | 0.4376480E-01 | 0.2071579E+00 | -0.2734799E+00 | -0.6632192E-01 |
| 145 | -1.072981 | -2.077555 | 3.504643 | 0.1437545E+00 | 0.5633440E+00 | 0.1097910E+01 | 0.4825496E+01 | 0.4376480E-01 | 0.2071579E+00 | -0.2734799E+00 | -0.6632192E-01 |
| 146 | -0.217546 | -0.892007 | -3.610302 | 0.1452619E+00 | 0.6247255E+00 | 0.1226854E+01 | 0.4427685E+01 | 0.6334226E-02 | 0.2193746E+00 | -0.2825678E+00 | -0.6319319E-01 |
| 151 | -0.043152 | 2.867091 | -3.181061 | 0.1329352E+00 | 0.5622636E+00 | 0.9907033E+00 | 0.4243654E+01 | 0.1740009E-01 | 0.1931294E+00 | -0.2456930E+00 | -0.5256354E-01 |
| 154 | -0.078208 | 2.719639 | 0.000000 | 0.1273681E+00 | 0.6441768E+00 | 0.1286861E+01 | 0.3449126E+01 | 0.1241875E-03 | 0.1999398E+00 | -0.2388353E+00 | -0.3889556E-01 |
| 157 | -0.043152 | 2.867091 | 3.181061 | 0.1329352E+00 | 0.5622636E+00 | 0.9907033E+00 | 0.4243654E+01 | 0.1740009E-01 | 0.1931294E+00 | -0.2456930E+00 | -0.5256354E-01 |
| 160 | 1.155207 | 5.665369 | -2.279815 | 0.2386516E+00 | 0.8973159E+00 | 0.3122645E+01 | 0.7051395E+01 | 0.1785079E-02 | 0.4131914E+00 | -0.6020537E+00 | -0.1888624E+00 |
| 161 | 1.125600 | 5.412894 | -0.784836 | 0.1393499E+00 | 0.5468438E+00 | 0.1020718E+01 | 0.4719841E+01 | 0.4081705E-01 | 0.1986830E+00 | -0.2606550E+00 | -0.6197202E-01 |
| 163 | 1.125600 | 5.412894 | 0.784836 | 0.1393499E+00 | 0.5468438E+00 | 0.1020718E+01 | 0.4719841E+01 | 0.4081705E-01 | 0.1986830E+00 | -0.2606550E+00 | -0.6197202E-01 |
| 164 | 1.155207 | 5.665369 | 2.279815 | 0.2386516E+00 | 0.8973159E+00 | 0.3122645E+01 | 0.7051395E+01 | 0.1785079E-02 | 0.4131914E+00 | -0.6020537E+00 | -0.1888624E+00 |
| 165 | 0.352608 | 4.317770 | -0.824275 | 0.5772488E-01 | 0.2217096E+00 | 0.1324425E+00 | 0.2679788E+01 | 0.1075284E-01 | 0.6170721E-01 | -0.6798702E-01 | -0.6279811E-02 |
| 167 | 0.352608 | 4.317770 | 0.824275 | 0.5772488E-01 | 0.2217096E+00 | 0.1324425E+00 | 0.2679788E+01 | 0.1075284E-01 | 0.6170721E-01 | -0.6798702E-01 | -0.6279811E-02 |
| 169 | 1.656404 | 0.048965 | -2.872094 | 0.6355302E-02 | 0.2556447E-01 | 0.1125196E-02 | 0.5877647E+00 | 0.5299370E+00 | 0.4886823E-02 | -0.3382530E-02 | 0.1504293E-02 |
| 170 | 1.656404 | 0.048965 | 2.872094 | 0.6355302E-02 | 0.2556447E-01 | 0.1125196E-02 | 0.5877647E+00 | 0.5299370E+00 | 0.4886823E-02 | -0.3382530E-02 | 0.1504293E-02 |
| 171 | 1.563114 | 0.044411 | 0.000000 | 0.6382080E-02 | 0.2422837E-01 | 0.1085154E-02 | 0.6245387E+00 | 0.7249845E-01 | 0.4668544E-02 | -0.3279994E-02 | 0.1388550E-02 |
| 173 | 2.276534 | 1.785982 | -2.296867 | 0.1458573E+00 | 0.6209763E+00 | 0.1229969E+01 | 0.4484890E+01 | 0.9269543E-02 | 0.2195381E+00 | -0.2838322E+00 | -0.6429407E-01 |
| 174 | 2.247137 | 1.806861 | -0.804738 | 0.6557274E-01 | 0.2539049E+00 | 0.1815241E+00 | 0.2893882E+01 | 0.2178152E-01 | 0.7293295E-01 | -0.8238966E-01 | -0.9456712E-02 |
| 178 | 2.247137 | 1.806861 | 0.804738 | 0.6557274E-01 | 0.2539049E+00 | 0.1815241E+00 | 0.2893882E+01 | 0.2178152E-01 | 0.7293295E-01 | -0.8238966E-01 | -0.9456712E-02 |
| 179 | 2.276534 | 1.785982 | 2.296867 | 0.1458573E+00 | 0.6209763E+00 | 0.1229969E+01 | 0.4484890E+01 | 0.9269543E-02 | 0.2195381E+00 | -0.2838322E+00 | -0.6429407E-01 |
| 183 | 2.650707 | 2.940734 | -1.624371 | 0.1313248E+00 | 0.5557099E+00 | 0.9652239E+00 | 0.4207358E+01 | 0.1685314E-01 | 0.1900379E+00 | -0.2411484E+00 | -0.5111046E-01 |
| 186 | 2.650707 | 2.940734 | 1.624371 | 0.1313248E+00 | 0.5557099E+00 | 0.9652239E+00 | 0.4207358E+01 | 0.1685314E-01 | 0.1900379E+00 | -0.2411484E+00 | -0.5111046E-01 |
| 188 | 3.271713 | -0.795776 | 1.592540 | 0.1427230E+00 | 0.6136994E+00 | 0.1181244E+01 | 0.4376705E+01 | 0.6520556E-02 | 0.2141991E+00 | -0.2749734E+00 | -0.6077427E-01 |
| 189 | 3.271713 | -0.795776 | -1.592540 | 0.1427230E+00 | 0.6136994E+00 | 0.1181244E+01 | 0.4376705E+01 | 0.6520556E-02 | 0.2141991E+00 | -0.2749734E+00 | -0.6077427E-01 |
| 190 | 2.814844 | -2.790073 | -1.624937 | 0.1360222E+00 | 0.5761106E+00 | 0.1042761E+01 | 0.4303185E+01 | 0.1949386E-01 | 0.1993147E+00 | -0.2546018E+00 | -0.5528706E-01 |
| 191 | 3.366822 | 0.102361 | 0.000000 | 0.7464862E-02 | 0.3016759E-01 | 0.1493627E-02 | 0.6512917E+00 | 0.8963075E+00 | 0.5846593E-02 | -0.4151290E-02 | 0.1695303E-02 |
| 192 | 2.814844 | -2.790073 | 1.624937 | 0.1360222E+00 | 0.5761106E+00 | 0.1042761E+01 | 0.4303185E+01 | 0.1949386E-01 | 0.1993147E+00 | -0.2546018E+00 | -0.5528706E-01 |
| 193 | -3.198054 | 1.634704 | -0.865655 | 0.1467653E+00 | 0.6251920E+00 | 0.1247212E+01 | 0.4500964E+01 | 0.9245291E-02 | 0.2214473E+00 | -0.2865966E+00 | -0.6514929E-01 |
| 194 | -3.198054 | 1.634704 | 0.865655 | 0.1467653E+00 | 0.6251920E+00 | 0.1247212E+01 | 0.4500964E+01 | 0.9245291E-02 | 0.2214473E+00 | -0.2865966E+00 | -0.6514929E-01 |
| 195 | -3.910974 | 1.977617 | -2.172972 | 0.2379637E+00 | 0.9062063E+00 | 0.3135863E+01 | 0.6948704E+01 | 0.2473074E-02 | 0.4134077E+00 | -0.6002638E+00 | -0.1868561E+00 |
| 196 | -3.910974 | 1.977617 | 2.172972 | 0.2379637E+00 | 0.9062063E+00 | 0.3135863E+01 | 0.6948704E+01 | 0.2473074E-02 | 0.4134077E+00 | -0.6002638E+00 | -0.1868561E+00 |
| 197 | -2.854658 | 2.791423 | -1.554387 | 0.1342901E+00 | 0.5683625E+00 | 0.1013681E+01 | 0.4269673E+01 | 0.1822503E-01 | 0.1958405E+00 | -0.2495904E+00 | -0.5374989E-01 |
| 198 | -2.854658 | 2.791423 | 1.554387 | 0.1342901E+00 | 0.5683625E+00 | 0.1013681E+01 | 0.4269673E+01 | 0.1822503E-01 | 0.1958405E+00 | -0.2495904E+00 | -0.5374989E-01 |
| 199 | -2.522255 | 1.976410 | -2.735476 | 0.1446251E+00 | 0.5675746E+00 | 0.1113739E+01 | 0.4837968E+01 | 0.4533022E-01 | 0.2090086E+00 | -0.2761236E+00 | -0.6711495E-01 |
| 201 | -2.522255 | 1.976410 | 2.735476 | 0.1446251E+00 | 0.5675746E+00 | 0.1113739E+01 | 0.4837968E+01 | 0.4533022E-01 | 0.2090086E+00 | -0.2761236E+00 | -0.6711495E-01 |
| 203 | -1.165342 | -5.413419 | -0.714792 | 0.1363196E+00 | 0.5353375E+00 | 0.9733928E+00 | 0.4647821E+01 | 0.3774035E-01 | 0.1928960E+00 | -0.2519576E+00 | -0.5906159E-01 |
| 204 | -1.165342 | -5.413419 | 0.714792 | 0.1363196E+00 | 0.5353375E+00 | 0.9733928E+00 | 0.4647821E+01 | 0.3774035E-01 | 0.1928960E+00 | -0.2519576E+00 | -0.5906159E-01 |
| 209 | -0.114186 | 5.378206 | -1.501314 | 0.1382955E+00 | 0.5432674E+00 | 0.1004937E+01 | 0.4691154E+01 | 0.3963244E-01 | 0.1967342E+00 | -0.2576516E+00 | -0.6091736E-01 |
| 210 | -0.114186 | 5.378206 | 1.501314 | 0.1382955E+00 | 0.5432674E+00 | 0.1004937E+01 | 0.4691154E+01 | 0.3963244E-01 | 0.1967342E+00 | -0.2576516E+00 | -0.6091736E-01 |
| 211 | -1.286387 | 3.637422 | -2.043504 | 0.6082729E-02 | 0.2464881E-01 | 0.8358601E-03 | 0.5666496E+00 | 0.2091285E+01 | 0.4690104E-02 | -0.3218005E-02 | 0.1472099E-02 |
| 212 | -1.286387 | 3.637422 | 2.043504 | 0.6082729E-02 | 0.2464881E-01 | 0.8358601E-03 | 0.5666496E+00 | 0.2091285E+01 | 0.4690104E-02 | -0.3218005E-02 | 0.1472099E-02 |
| 222 | -0.830955 | -4.329653 | 0.000000 | 0.5768796E-01 | 0.2212081E+00 | 0.1319824E+00 | 0.2683001E+01 | 0.1091452E-01 | 0.6159725E-01 | -0.6789247E-01 | -0.6295221E-02 |
| 223 | -2.471936 | -5.702271 | 0.000000 | 0.2385613E+00 | 0.8965420E+00 | 0.3118702E+01 | 0.7053033E+01 | 0.1800099E-02 | 0.4128962E+00 | -0.6016569E+00 | -0.1887607E+00 |
| 224 | -2.413452 | 4.244107 | -0.688766 | 0.1471284E+00 | 0.6183953E+00 | 0.1227446E+01 | 0.4569209E+01 | 0.1623453E-01 | 0.2207983E+00 | -0.2869977E+00 | -0.6619946E-01 |
| 225 | -2.413452 | 4.244107 | 0.688766 | 0.1471284E+00 | 0.6183953E+00 | 0.1227446E+01 | 0.4569209E+01 | 0.1623453E-01 | 0.2207983E+00 | -0.2869977E+00 | -0.6619946E-01 |
| 226 | -1.793163 | -1.794281 | 1.588556 | 0.6639213E-01 | 0.2577727E+00 | 0.1873945E+00 | 0.2910073E+01 | 0.2277246E-01 | 0.7421785E-01 | -0.8399251E-01 | -0.9774668E-02 |
| 227 | -1.793163 | -1.794281 | -1.588556 | 0.6639213E-01 | 0.2577727E+00 | 0.1873945E+00 | 0.2910073E+01 | 0.2277246E-01 | 0.7421785E-01 | -0.8399251E-01 | -0.9774668E-02 |
| 233 | -0.269997 | 0.877642 | 3.609741 | 0.1450351E+00 | 0.6238295E+00 | 0.1222783E+01 | 0.4422513E+01 | 0.6037695E-02 | 0.2189255E+00 | -0.2818936E+00 | -0.6296813E-01 |
| 234 | -0.013888 | 2.084981 | -4.426444 | 0.2380603E+00 | 0.9054528E+00 | 0.3135845E+01 | 0.6959195E+01 | 0.2648905E-02 | 0.4134597E+00 | -0.6005563E+00 | -0.1870965E+00 |
| 235 | -0.382283 | 1.836525 | -0.569710 | 0.1399645E+00 | 0.7392346E+00 | 0.1653748E+01 | 0.3517175E+01 | 0.3239927E-01 | 0.2315398E+00 | -0.2782710E+00 | -0.4673119E-01 |
| 236 | -0.382283 | 1.836525 | 0.569710 | 0.1399645E+00 | 0.7392346E+00 | 0.1653748E+01 | 0.3517175E+01 | 0.3239927E-01 | 0.2315398E+00 | -0.2782710E+00 | -0.4673119E-01 |
| 237 | -0.013888 | 2.084981 | 4.426444 | 0.2380603E+00 | 0.9054528E+00 | 0.3135845E+01 | 0.6959195E+01 | 0.2648905E-02 | 0.4134597E+00 | -0.6005563E+00 | -0.1870965E+00 |
| 238 | -0.269997 | 0.877642 | -3.609741 | 0.1450351E+00 | 0.6238295E+00 | 0.1222783E+01 | 0.4422513E+01 | 0.6037695E-02 | 0.2189255E+00 | -0.2818936E+00 | -0.6296813E-01 |
| 239 | 0.710204 | -1.826925 | -0.000000 | 0.1400984E+00 | 0.7402056E+00 | 0.1657440E+01 | 0.3518165E+01 | 0.3261746E-01 | 0.2318745E+00 | -0.2786976E+00 | -0.4682310E-01 |
| 240 | 0.424063 | 4.319472 | -2.329450 | 0.1481862E+00 | 0.6225960E+00 | 0.1245815E+01 | 0.4592895E+01 | 0.1610623E-01 | 0.2229126E+00 | -0.2901762E+00 | -0.6726360E-01 |
| 241 | 0.424063 | 4.319472 | 2.329450 | 0.1481862E+00 | 0.6225960E+00 | 0.1245815E+01 | 0.4592895E+01 | 0.1610623E-01 | 0.2229126E+00 | -0.2901762E+00 | -0.6726360E-01 |
| 242 | 0.878766 | -1.696232 | -3.165583 | 0.1473449E+00 | 0.6273668E+00 | 0.1256839E+01 | 0.4514923E+01 | 0.9817685E-02 | 0.2225825E+00 | -0.2883233E+00 | -0.6574080E-01 |
| 243 | 0.878766 | -1.696232 | 3.165583 | 0.1473449E+00 | 0.6273668E+00 | 0.1256839E+01 | 0.4514923E+01 | 0.9817685E-02 | 0.2225825E+00 | -0.2883233E+00 | -0.6574080E-01 |
| 244 | 1.862681 | -4.256100 | -1.639630 | 0.1452882E+00 | 0.6105936E+00 | 0.1194434E+01 | 0.4531530E+01 | 0.1658679E-01 | 0.2170541E+00 | -0.2814597E+00 | -0.6440567E-01 |
| 245 | 1.862681 | -4.256100 | 1.639630 | 0.1452882E+00 | 0.6105936E+00 | 0.1194434E+01 | 0.4531530E+01 | 0.1658679E-01 | 0.2170541E+00 | -0.2814597E+00 | -0.6440567E-01 |
| 246 | -2.975503 | -0.967228 | -2.016683 | 0.1473266E+00 | 0.6339103E+00 | 0.1264779E+01 | 0.4467393E+01 | 0.6344374E-02 | 0.2236486E+00 | -0.2888197E+00 | -0.6517107E-01 |
| 247 | -2.975503 | -0.967228 | 2.016683 | 0.1473266E+00 | 0.6339103E+00 | 0.1264779E+01 | 0.4467393E+01 | 0.6344374E-02 | 0.2236486E+00 | -0.2888197E+00 | -0.6517107E-01 |
| 248 | -1.074148 | 4.281314 | -0.000000 | 0.5738123E-01 | 0.2203313E+00 | 0.1304957E+00 | 0.2669849E+01 | 0.1047966E-01 | 0.6123236E-01 | -0.6738189E-01 | -0.6149529E-02 |
| 249 | -1.472729 | 5.343851 | -0.716748 | 0.1407030E+00 | 0.5520886E+00 | 0.1042536E+01 | 0.4750906E+01 | 0.4148092E-01 | 0.2013031E+00 | -0.2645841E+00 | -0.6328099E-01 |
| 250 | -1.472729 | 5.343851 | 0.716748 | 0.1407030E+00 | 0.5520886E+00 | 0.1042536E+01 | 0.4750906E+01 | 0.4148092E-01 | 0.2013031E+00 | -0.2645841E+00 | -0.6328099E-01 |
| 253 | 2.346762 | -1.681230 | -0.804986 | 0.6540523E-01 | 0.2531033E+00 | 0.1803087E+00 | 0.2890699E+01 | 0.2193146E-01 | 0.7266910E-01 | -0.8206238E-01 | -0.9393281E-02 |
| 254 | 2.346762 | -1.681230 | 0.804986 | 0.6540523E-01 | 0.2531033E+00 | 0.1803087E+00 | 0.2890699E+01 | 0.2193146E-01 | 0.7266910E-01 | -0.8206238E-01 | -0.9393281E-02 |
| 255 | 0.077310 | -2.719573 | -0.000000 | 0.1273144E+00 | 0.6435006E+00 | 0.1284627E+01 | 0.3450326E+01 | 0.1363684E-03 | 0.1997621E+00 | -0.2386489E+00 | -0.3888689E-01 |
| 256 | 0.126614 | -2.864303 | -3.182095 | 0.1328574E+00 | 0.5624215E+00 | 0.9904583E+00 | 0.4238324E+01 | 0.1723591E-01 | 0.1930588E+00 | -0.2455121E+00 | -0.5245339E-01 |
| 257 | 0.776692 | 1.745311 | -3.164319 | 0.1474279E+00 | 0.6282065E+00 | 0.1259649E+01 | 0.4513120E+01 | 0.9907287E-02 | 0.2228332E+00 | -0.2886148E+00 | -0.6578160E-01 |
| 258 | 0.776692 | 1.745311 | 3.164319 | 0.1474279E+00 | 0.6282065E+00 | 0.1259649E+01 | 0.4513120E+01 | 0.9907287E-02 | 0.2228332E+00 | -0.2886148E+00 | -0.6578160E-01 |
| 259 | 0.604366 | 1.864376 | -0.000000 | 0.1400366E+00 | 0.7400232E+00 | 0.1656704E+01 | 0.3516443E+01 | 0.3261525E-01 | 0.2317643E+00 | -0.2785227E+00 | -0.4675846E-01 |
| 260 | 1.475885 | -5.594924 | -2.278982 | 0.2388006E+00 | 0.8978634E+00 | 0.3126931E+01 | 0.7054428E+01 | 0.1746590E-02 | 0.4135569E+00 | -0.6026480E+00 | -0.1890911E+00 |
| 261 | 1.436615 | -5.340123 | -0.784525 | 0.1394442E+00 | 0.5471449E+00 | 0.1022089E+01 | 0.4722568E+01 | 0.4065296E-01 | 0.1988545E+00 | -0.2609229E+00 | -0.6206831E-01 |
| 262 | 1.436615 | -5.340123 | 0.784525 | 0.1394442E+00 | 0.5471449E+00 | 0.1022089E+01 | 0.4722568E+01 | 0.4065296E-01 | 0.1988545E+00 | -0.2609229E+00 | -0.6206831E-01 |
| 263 | 1.475885 | -5.594924 | 2.278982 | 0.2388006E+00 | 0.8978634E+00 | 0.3126931E+01 | 0.7054428E+01 | 0.1746590E-02 | 0.4135569E+00 | -0.6026480E+00 | -0.1890911E+00 |
| 264 | 1.618304 | 4.352615 | -1.640085 | 0.1495060E+00 | 0.6280405E+00 | 0.1269533E+01 | 0.4620866E+01 | 0.1600841E-01 | 0.2255939E+00 | -0.2941776E+00 | -0.6858375E-01 |
| 265 | 1.618304 | 4.352615 | 1.640085 | 0.1495060E+00 | 0.6280405E+00 | 0.1269533E+01 | 0.4620866E+01 | 0.1600841E-01 | 0.2255939E+00 | -0.2941776E+00 | -0.6858375E-01 |
| 266 | 2.469812 | -3.584528 | 0.000000 | 0.6068165E-02 | 0.2459732E-01 | 0.8250792E-03 | 0.5655717E+00 | 0.2308066E+01 | 0.4679201E-02 | -0.3209072E-02 | 0.1470129E-02 |
| 268 | 2.376462 | -1.656377 | -2.297937 | 0.1459076E+00 | 0.6211175E+00 | 0.1230514E+01 | 0.4486448E+01 | 0.9118307E-02 | 0.2196284E+00 | -0.2839774E+00 | -0.6434903E-01 |
| 269 | 3.542856 | 2.146181 | 0.766829 | 0.1443951E+00 | 0.5661614E+00 | 0.1109339E+01 | 0.4837195E+01 | 0.4457441E-01 | 0.2084699E+00 | -0.2753995E+00 | -0.6692959E-01 |
| 270 | 3.542856 | 2.146181 | -0.766829 | 0.1443951E+00 | 0.5661614E+00 | 0.1109339E+01 | 0.4837195E+01 | 0.4457441E-01 | 0.2084699E+00 | -0.2753995E+00 | -0.6692959E-01 |
| 271 | 3.749041 | 2.191245 | -2.250357 | 0.2379736E+00 | 0.9054963E+00 | 0.3134412E+01 | 0.6954639E+01 | 0.3192266E-02 | 0.4133077E+00 | -0.6002414E+00 | -0.1869336E+00 |
| 272 | 3.749041 | 2.191245 | 2.250357 | 0.2379736E+00 | 0.9054963E+00 | 0.3134412E+01 | 0.6954639E+01 | 0.3192266E-02 | 0.4133077E+00 | -0.6002414E+00 | -0.1869336E+00 |
| 273 | -3.787974 | -2.192710 | -2.175665 | 0.2378366E+00 | 0.9059376E+00 | 0.3132872E+01 | 0.6944583E+01 | 0.2723227E-02 | 0.4131295E+00 | -0.5997747E+00 | -0.1866451E+00 |
| 274 | -3.787974 | -2.192710 | 2.175665 | 0.2378366E+00 | 0.9059376E+00 | 0.3132872E+01 | 0.6944583E+01 | 0.2723227E-02 | 0.4131295E+00 | -0.5997747E+00 | -0.1866451E+00 |
| 275 | -2.791384 | 5.560550 | -0.000000 | 0.2388665E+00 | 0.8978761E+00 | 0.3128166E+01 | 0.7057576E+01 | 0.1704373E-02 | 0.4136805E+00 | -0.6028921E+00 | -0.1892115E+00 |
| 276 | 2.245561 | 3.743435 | 0.000000 | 0.6065178E-02 | 0.2455891E-01 | 0.8282705E-03 | 0.5659917E+00 | 0.2110972E+01 | 0.4672324E-02 | -0.3204921E-02 | 0.1467403E-02 |
| 277 | 3.221480 | 0.975104 | -1.592426 | 0.1473036E+00 | 0.6338126E+00 | 0.1264223E+01 | 0.4466915E+01 | 0.6489328E-02 | 0.2236016E+00 | -0.2887500E+00 | -0.6514841E-01 |
| 278 | 3.221480 | 0.975104 | 1.592426 | 0.1473036E+00 | 0.6338126E+00 | 0.1264223E+01 | 0.4466915E+01 | 0.6489328E-02 | 0.2236016E+00 | -0.2887500E+00 | -0.6514841E-01 |
| 279 | -3.096418 | -1.813114 | 0.867514 | 0.1466687E+00 | 0.6251674E+00 | 0.1246469E+01 | 0.4496201E+01 | 0.9521682E-02 | 0.2213145E+00 | -0.2863372E+00 | -0.6502265E-01 |
| 280 | -3.096418 | -1.813114 | -0.867514 | 0.1466687E+00 | 0.6251674E+00 | 0.1246469E+01 | 0.4496201E+01 | 0.9521682E-02 | 0.2213145E+00 | -0.2863372E+00 | -0.6502265E-01 |
| 281 | 0.596554 | -4.293757 | 0.824023 | 0.5755284E-01 | 0.2211164E+00 | 0.1315342E+00 | 0.2673643E+01 | 0.1051564E-01 | 0.6148550E-01 | -0.6769190E-01 | -0.6206396E-02 |
| 282 | 0.672434 | -4.290812 | 2.329546 | 0.1480903E+00 | 0.6222222E+00 | 0.1243910E+01 | 0.4590698E+01 | 0.1620033E-01 | 0.2227218E+00 | -0.2898880E+00 | -0.6716623E-01 |
| 283 | 0.672434 | -4.290812 | -2.329546 | 0.1480903E+00 | 0.6222222E+00 | 0.1243910E+01 | 0.4590698E+01 | 0.1620033E-01 | 0.2227218E+00 | -0.2898880E+00 | -0.6716623E-01 |
| 284 | 0.596554 | -4.293757 | -0.824023 | 0.5755284E-01 | 0.2211164E+00 | 0.1315342E+00 | 0.2673643E+01 | 0.1051564E-01 | 0.6148550E-01 | -0.6769190E-01 | -0.6206396E-02 |
| 285 | 2.376462 | -1.656377 | 2.297937 | 0.1459076E+00 | 0.6211175E+00 | 0.1230514E+01 | 0.4486448E+01 | 0.9118307E-02 | 0.2196284E+00 | -0.2839774E+00 | -0.6434903E-01 |
| 286 | 0.193491 | -5.380347 | -1.499972 | 0.1426571E+00 | 0.5600427E+00 | 0.1075214E+01 | 0.4792339E+01 | 0.4360960E-01 | 0.2051702E+00 | -0.2703298E+00 | -0.6515954E-01 |
| 287 | 0.193491 | -5.380347 | 1.499972 | 0.1426571E+00 | 0.5600427E+00 | 0.1075214E+01 | 0.4792339E+01 | 0.4360960E-01 | 0.2051702E+00 | -0.2703297E+00 | -0.6515954E-01 |
| 288 | -2.168533 | -4.369119 | -0.691331 | 0.1513695E+00 | 0.6358598E+00 | 0.1304157E+01 | 0.4659249E+01 | 0.1582207E-01 | 0.2294195E+00 | -0.2998741E+00 | -0.7045458E-01 |
| 289 | -2.168533 | -4.369119 | 0.691331 | 0.1513695E+00 | 0.6358598E+00 | 0.1304157E+01 | 0.4659249E+01 | 0.1582207E-01 | 0.2294195E+00 | -0.2998741E+00 | -0.7045458E-01 |
| 290 | -0.217546 | -0.892007 | 3.610302 | 0.1452619E+00 | 0.6247255E+00 | 0.1226854E+01 | 0.4427685E+01 | 0.6334226E-02 | 0.2193746E+00 | -0.2825678E+00 | -0.6319319E-01 |
| 291 | 3.869710 | -1.978117 | -2.250399 | 0.2380607E+00 | 0.9060192E+00 | 0.3137468E+01 | 0.6954865E+01 | 0.2893017E-02 | 0.4135549E+00 | -0.6006051E+00 | -0.1870501E+00 |
| 292 | 3.661066 | -1.942956 | 0.767097 | 0.1444003E+00 | 0.5666293E+00 | 0.1110184E+01 | 0.4833489E+01 | 0.4439281E-01 | 0.2085547E+00 | -0.2754521E+00 | -0.6689740E-01 |
| 293 | 3.661066 | -1.942956 | -0.767097 | 0.1444003E+00 | 0.5666293E+00 | 0.1110184E+01 | 0.4833489E+01 | 0.4439281E-01 | 0.2085547E+00 | -0.2754521E+00 | -0.6689740E-01 |
| 294 | 3.869710 | -1.978117 | 2.250399 | 0.2380607E+00 | 0.9060192E+00 | 0.3137468E+01 | 0.6954865E+01 | 0.2893017E-02 | 0.4135549E+00 | -0.6006051E+00 | -0.1870501E+00 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 87 | 0.813824 | 2.690129 | -1.544815 | 0.5430785E-02 | 0.2197974E-01 | 0.1679104E-03 | 0.5260517E+00 | -0.1642407E+00 | 0.4145059E-02 | -0.2795184E-02 | 0.1349875E-02 |
| 95 | -1.703739 | -2.720839 | 0.000000 | 0.5452815E-02 | 0.2204205E-01 | 0.1684664E-03 | 0.5281158E+00 | -0.1306981E+00 | 0.4158706E-02 | -0.2806900E-02 | 0.1351806E-02 |
| 99 | -1.206275 | -0.034306 | 2.088273 | 0.4365777E-02 | 0.1911868E-01 | 0.1344178E-03 | 0.4203307E+00 | -0.3377848E+00 | 0.3521288E-02 | -0.2262905E-02 | 0.1258383E-02 |
| 106 | -1.856725 | 2.620720 | -0.000000 | 0.5445038E-02 | 0.2200048E-01 | 0.1682799E-03 | 0.5278565E+00 | -0.1666298E+00 | 0.4150626E-02 | -0.2801132E-02 | 0.1349494E-02 |
| 119 | -1.032851 | 3.449626 | 1.614022 | 0.5438008E-02 | 0.2311731E-01 | 0.2608415E-03 | 0.5012746E+00 | -0.2111167E+00 | 0.4335723E-02 | -0.2892119E-02 | 0.1443604E-02 |
| 143 | 0.966644 | -2.639590 | -1.544819 | 0.5425890E-02 | 0.2195172E-01 | 0.1678243E-03 | 0.5259321E+00 | -0.1838881E+00 | 0.4139666E-02 | -0.2791402E-02 | 0.1348263E-02 |
| 144 | 0.966644 | -2.639590 | 1.544819 | 0.5425890E-02 | 0.2195172E-01 | 0.1678243E-03 | 0.5259321E+00 | -0.1838881E+00 | 0.4139666E-02 | -0.2791402E-02 | 0.1348263E-02 |
| 158 | 1.765966 | 3.526721 | 0.000000 | 0.5443756E-02 | 0.2311053E-01 | 0.2621720E-03 | 0.5023052E+00 | -0.1936040E+00 | 0.4335444E-02 | -0.2893256E-02 | 0.1442188E-02 |
| 159 | 1.961994 | -3.426424 | -0.000000 | 0.5432979E-02 | 0.2307961E-01 | 0.2609525E-03 | 0.5013198E+00 | -0.2290661E+00 | 0.4328696E-02 | -0.2887489E-02 | 0.1441206E-02 |
| 182 | 0.813824 | 2.690129 | 1.544815 | 0.5430785E-02 | 0.2197974E-01 | 0.1679104E-03 | 0.5260517E+00 | -0.1642407E+00 | 0.4145059E-02 | -0.2795184E-02 | 0.1349875E-02 |
| 202 | -1.206275 | -0.034306 | -2.088273 | 0.4365777E-02 | 0.1911868E-01 | 0.1344178E-03 | 0.4203307E+00 | -0.3377848E+00 | 0.3521288E-02 | -0.2262905E-02 | 0.1258383E-02 |
| 213 | -1.032851 | 3.449626 | -1.614022 | 0.5438008E-02 | 0.2311731E-01 | 0.2608415E-03 | 0.5012746E+00 | -0.2111167E+00 | 0.4335723E-02 | -0.2892119E-02 | 0.1443604E-02 |
| 220 | 2.410533 | 0.068053 | -0.000000 | 0.4369158E-02 | 0.1915053E-01 | 0.1347660E-03 | 0.4201735E+00 | -0.3357843E+00 | 0.3527027E-02 | -0.2266422E-02 | 0.1260605E-02 |
| 230 | -0.831159 | -3.501254 | -1.619153 | 0.5430877E-02 | 0.2308162E-01 | 0.2610912E-03 | 0.5009527E+00 | -0.1902091E+00 | 0.4328721E-02 | -0.2887036E-02 | 0.1441685E-02 |
| 231 | -0.831159 | -3.501254 | 1.619153 | 0.5430877E-02 | 0.2308162E-01 | 0.2610912E-03 | 0.5009527E+00 | -0.1902091E+00 | 0.4328721E-02 | -0.2887036E-02 | 0.1441685E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 237 | 1 | 31 | 1.746513 | 1.746525 | 21 |
| 2 | 212 | 2 | 23 | 3.205136 | 3.212991 | 35 |
| 3 | 157 | 2 | 31 | 1.960422 | 1.960792 | 23 |
| 4 | 241 | 2 | 33 | 1.918174 | 1.918535 | 23 |
| 5 | 258 | 3 | 31 | 1.917996 | 1.918320 | 23 |
| 6 | 179 | 3 | 32 | 1.922216 | 1.922595 | 25 |
| 7 | 170 | 3 | 42 | 3.113543 | 3.113669 | 33 |
| 8 | 186 | 4 | 32 | 1.965195 | 1.965586 | 25 |
| 9 | 265 | 4 | 33 | 1.914735 | 1.915099 | 23 |
| 10 | 276 | 4 | 34 | 3.207333 | 3.215146 | 35 |
| 11 | 272 | 5 | 32 | 1.746644 | 1.746658 | 25 |
| 12 | 164 | 6 | 33 | 1.745354 | 1.745368 | 23 |
| 13 | 109 | 7 | 8 | 2.264898 | 2.265609 | 30 |
| 14 | 193 | 7 | 9 | 1.919793 | 1.920167 | 29 |
| 15 | 197 | 7 | 10 | 1.956309 | 1.956678 | 23 |
| 16 | 195 | 7 | 11 | 1.746648 | 1.746660 | 21 |
| 17 | 199 | 7 | 12 | 1.940156 | 1.940654 | 23 |
| 18 | 88 | 7 | 78 | 1.927980 | 1.928237 | 27 |
| 19 | 123 | 8 | 13 | 2.269305 | 2.270018 | 27 |
| 20 | 235 | 8 | 14 | 1.648662 | 1.648733 | 21 |
| 21 | 107 | 8 | 49 | 3.163276 | 3.163768 | 33 |
| 22 | 194 | 9 | 15 | 1.919793 | 1.920167 | 27 |
| 23 | 85 | 9 | 60 | 3.125208 | 3.125345 | 33 |
| 24 | 224 | 10 | 16 | 1.920910 | 1.921328 | 27 |
| 25 | 211 | 10 | 19 | 3.205136 | 3.212991 | 35 |
| 26 | 124 | 12 | 13 | 1.942815 | 1.943353 | 25 |
| 27 | 234 | 13 | 17 | 1.746513 | 1.746526 | 22 |
| 28 | 257 | 13 | 18 | 1.917996 | 1.918321 | 23 |
| 29 | 151 | 13 | 19 | 1.960422 | 1.960794 | 23 |
| 30 | 238 | 13 | 81 | 1.922735 | 1.922956 | 23 |
| 31 | 236 | 14 | 20 | 1.648662 | 1.648733 | 21 |
| 32 | 259 | 14 | 21 | 1.648393 | 1.648469 | 21 |
| 33 | 154 | 14 | 22 | 1.686350 | 1.686350 | 22 |
| 34 | 110 | 15 | 20 | 2.264898 | 2.265608 | 29 |
| 35 | 198 | 15 | 23 | 1.956309 | 1.956677 | 23 |
| 36 | 201 | 15 | 24 | 1.940156 | 1.940653 | 23 |
| 37 | 196 | 15 | 25 | 1.746648 | 1.746658 | 21 |
| 38 | 89 | 15 | 63 | 1.927980 | 1.928236 | 28 |
| 39 | 248 | 16 | 22 | 2.328770 | 2.329324 | 27 |
| 40 | 225 | 16 | 23 | 1.920910 | 1.921327 | 26 |
| 41 | 275 | 16 | 26 | 1.745002 | 1.745014 | 24 |
| 42 | 250 | 16 | 27 | 1.951102 | 1.951649 | 26 |
| 43 | 249 | 16 | 28 | 1.951102 | 1.951649 | 25 |
| 44 | 173 | 18 | 29 | 1.922216 | 1.922595 | 27 |
| 45 | 169 | 18 | 74 | 3.113543 | 3.113669 | 33 |
| 46 | 240 | 19 | 30 | 1.918174 | 1.918536 | 23 |
| 47 | 120 | 20 | 31 | 2.269305 | 2.270022 | 31 |
| 48 | 105 | 20 | 47 | 3.163276 | 3.163768 | 33 |
| 49 | 174 | 21 | 29 | 2.267349 | 2.268070 | 29 |
| 50 | 178 | 21 | 32 | 2.267349 | 2.268070 | 27 |
| 51 | 171 | 21 | 46 | 3.161153 | 3.161673 | 33 |
| 52 | 165 | 22 | 30 | 2.326229 | 2.326772 | 27 |
| 53 | 167 | 22 | 33 | 2.326229 | 2.326773 | 27 |
| 54 | 122 | 24 | 31 | 1.942815 | 1.943353 | 25 |
| 55 | 210 | 27 | 33 | 1.957867 | 1.958418 | 28 |
| 56 | 209 | 28 | 30 | 1.957867 | 1.958418 | 26 |
| 57 | 183 | 29 | 34 | 1.965195 | 1.965586 | 26 |
| 58 | 271 | 29 | 35 | 1.746644 | 1.746656 | 24 |
| 59 | 270 | 29 | 36 | 1.940756 | 1.941295 | 28 |
| 60 | 277 | 29 | 75 | 1.916634 | 1.916895 | 26 |
| 61 | 264 | 30 | 34 | 1.914735 | 1.915099 | 23 |
| 62 | 161 | 30 | 37 | 1.954969 | 1.955517 | 26 |
| 63 | 160 | 30 | 38 | 1.745354 | 1.745365 | 24 |
| 64 | 233 | 31 | 44 | 1.922735 | 1.922990 | 25 |
| 65 | 269 | 32 | 36 | 1.940756 | 1.941295 | 27 |
| 66 | 278 | 32 | 59 | 1.916634 | 1.916894 | 25 |
| 67 | 163 | 33 | 37 | 1.954969 | 1.955517 | 25 |
| 68 | 130 | 39 | 41 | 1.960582 | 1.960969 | 25 |
| 69 | 243 | 39 | 42 | 1.918276 | 1.918604 | 23 |
| 70 | 145 | 39 | 43 | 1.942689 | 1.943187 | 23 |
| 71 | 290 | 39 | 44 | 1.922132 | 1.922355 | 23 |
| 72 | 140 | 39 | 45 | 1.746429 | 1.746443 | 24 |
| 73 | 138 | 39 | 47 | 2.270834 | 2.271549 | 27 |
| 74 | 239 | 40 | 46 | 1.648302 | 1.648379 | 21 |
| 75 | 137 | 40 | 47 | 1.648678 | 1.648750 | 21 |
| 76 | 255 | 40 | 48 | 1.686568 | 1.686569 | 21 |
| 77 | 136 | 40 | 49 | 1.648678 | 1.648750 | 21 |
| 78 | 282 | 41 | 50 | 1.918387 | 1.918806 | 26 |
| 79 | 116 | 41 | 61 | 3.207378 | 3.215126 | 35 |
| 80 | 285 | 42 | 51 | 1.922179 | 1.922549 | 25 |
| 81 | 97 | 43 | 52 | 1.940227 | 1.940769 | 27 |
| 82 | 108 | 44 | 63 | 3.077942 | 3.078867 | 35 |
| 83 | 254 | 46 | 51 | 2.268577 | 2.269284 | 27 |
| 84 | 253 | 46 | 66 | 2.268577 | 2.269282 | 27 |
| 85 | 226 | 47 | 52 | 2.261876 | 2.262593 | 27 |
| 86 | 281 | 48 | 50 | 2.327437 | 2.327996 | 27 |
| 87 | 284 | 48 | 64 | 2.327437 | 2.327995 | 27 |
| 88 | 222 | 48 | 65 | 2.326765 | 2.327305 | 30 |
| 89 | 227 | 49 | 67 | 2.261876 | 2.262594 | 27 |
| 90 | 134 | 49 | 80 | 2.270834 | 2.271547 | 27 |
| 91 | 263 | 50 | 53 | 1.745106 | 1.745119 | 21 |
| 92 | 245 | 50 | 54 | 1.925901 | 1.926261 | 23 |
| 93 | 262 | 50 | 55 | 1.954636 | 1.955154 | 23 |
| 94 | 287 | 50 | 56 | 1.945557 | 1.946102 | 25 |
| 95 | 192 | 51 | 54 | 1.951225 | 1.951623 | 27 |
| 96 | 294 | 51 | 57 | 1.746493 | 1.746505 | 21 |
| 97 | 292 | 51 | 58 | 1.940705 | 1.941198 | 23 |
| 98 | 188 | 51 | 59 | 1.929132 | 1.929390 | 26 |
| 99 | 279 | 52 | 60 | 1.919948 | 1.920323 | 25 |
| 100 | 96 | 52 | 61 | 1.969820 | 1.970211 | 27 |
| 101 | 274 | 52 | 62 | 1.746851 | 1.746865 | 23 |
| 102 | 247 | 52 | 63 | 1.916475 | 1.916699 | 23 |
| 103 | 266 | 54 | 69 | 3.207308 | 3.215992 | 35 |
| 104 | 261 | 55 | 64 | 1.954636 | 1.955155 | 23 |
| 105 | 204 | 56 | 65 | 1.963664 | 1.964214 | 27 |
| 106 | 293 | 58 | 66 | 1.940705 | 1.941200 | 23 |
| 107 | 191 | 59 | 75 | 3.077436 | 3.078338 | 33 |
| 108 | 280 | 60 | 67 | 1.919948 | 1.920323 | 25 |
| 109 | 289 | 61 | 65 | 1.909874 | 1.910239 | 23 |
| 110 | 260 | 64 | 68 | 1.745106 | 1.745117 | 21 |
| 111 | 244 | 64 | 69 | 1.925901 | 1.926261 | 23 |
| 112 | 283 | 64 | 70 | 1.918387 | 1.918805 | 25 |
| 113 | 286 | 64 | 71 | 1.945557 | 1.946103 | 25 |
| 114 | 203 | 65 | 71 | 1.963664 | 1.964214 | 28 |
| 115 | 288 | 65 | 72 | 1.909874 | 1.910283 | 25 |
| 116 | 223 | 65 | 73 | 1.745527 | 1.745540 | 24 |
| 117 | 190 | 66 | 69 | 1.951225 | 1.951624 | 27 |
| 118 | 268 | 66 | 74 | 1.922179 | 1.922550 | 27 |
| 119 | 189 | 66 | 75 | 1.929132 | 1.929389 | 25 |
| 120 | 291 | 66 | 76 | 1.746493 | 1.746504 | 21 |
| 121 | 94 | 67 | 72 | 1.969820 | 1.970211 | 27 |
| 122 | 273 | 67 | 77 | 1.746851 | 1.746867 | 23 |
| 123 | 246 | 67 | 78 | 1.916475 | 1.916700 | 23 |
| 124 | 93 | 67 | 79 | 1.940227 | 1.940768 | 26 |
| 125 | 113 | 70 | 72 | 3.207378 | 3.215126 | 35 |
| 126 | 256 | 70 | 80 | 1.960582 | 1.960950 | 23 |
| 127 | 242 | 74 | 80 | 1.918276 | 1.918605 | 23 |
| 128 | 101 | 78 | 81 | 3.077942 | 3.078847 | 33 |
| 129 | 141 | 79 | 80 | 1.942689 | 1.943228 | 25 |
| 130 | 146 | 80 | 81 | 1.922132 | 1.922356 | 23 |
| 131 | 132 | 80 | 82 | 1.746429 | 1.746444 | 22 |
Timing
| Factor | |
|---|---|
| Cpu | 128455.39 |
| System | 696.84 |
| Elapsed | 130876.16 |
Report data
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