GENERAL INFO
| Title: | /Sand As02Mo18V03O69-0H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/116116 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | As2Mo18O69V3 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | D(3H) |
| Temperature | 298.150000 K |
| Pressure | 1.000000 atm |
MOLECULAR INFO
| Charge: | -9 |
| 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 | 0.05 |
| Elapsed | 1.22 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.67 |
| System | 0.04 |
| Elapsed | 0.74 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.62 |
| System | 0.04 |
| Elapsed | 0.70 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.44 |
| System | 0.00 |
| Elapsed | 0.47 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -574.1394 | eV |
| Kinetic Energy | 722.4398 | eV |
| Coulomb (Steric+OrbInt) Energy | -246.7866 | eV |
| XC Energy | -600.5649 | eV |
| Solvation | -78.5136 | eV |
| Total Bonding Energy | -777.5648 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000160943 |
| Orthogonalized Fragments: | 0.00084972631453 |
| SCF: | 0.00029957419495 |
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 |
|---|---|---|---|
| 0.00000000 | 0.00000000 | -0.00000000 | 0.00000000 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 189.68397349 | -0.00000000 | 0.00000000 | 189.68397349 | 0.00000000 | -379.36794698 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 6.212237 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 50.019 | 42.685 | 387.223 | 479.928 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 206.686 | 208.463 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 380.210 | 386.172 | |
| G (kJ.mol-1 // kcal.mol-1) | -74747.6 // -17865.1 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| Mo | -1.084919 | -1.879135 | -5.861678 |
| Mo | -0.092493 | -3.562262 | -3.062297 |
| Mo | -0.092493 | -3.562262 | 3.062297 |
| Mo | -3.038763 | -1.861232 | -3.062297 |
| Mo | 3.131256 | -1.701030 | 3.062297 |
| Mo | 3.131256 | 1.701030 | 3.062297 |
| Mo | -0.092493 | 3.562262 | 3.062297 |
| Mo | -1.084919 | -1.879135 | 5.861678 |
| Mo | 3.131256 | -1.701030 | -3.062297 |
| Mo | -3.038763 | 1.861232 | -3.062297 |
| Mo | 2.169838 | 0.000000 | 5.861678 |
| Mo | -1.084919 | 1.879135 | 5.861678 |
| Mo | -0.092493 | 3.562262 | -3.062297 |
| Mo | -3.038763 | 1.861232 | 3.062297 |
| Mo | 3.131256 | 1.701030 | -3.062297 |
| Mo | -1.084919 | 1.879135 | -5.861678 |
| Mo | -3.038763 | -1.861232 | 3.062297 |
| Mo | 2.169838 | 0.000000 | -5.861678 |
| O | 4.480233 | 2.789699 | -2.933967 |
| O | -2.799729 | -2.166771 | 5.013599 |
| O | 0.238608 | -2.953864 | 1.301569 |
| O | -0.476614 | -3.508022 | 5.013599 |
| O | -0.476614 | -3.508022 | -5.013599 |
| O | -0.793485 | -1.374356 | -3.538508 |
| O | -2.677426 | 1.270291 | 1.301569 |
| O | -0.476614 | 3.508022 | 5.013599 |
| O | -1.520183 | 0.000000 | 6.072361 |
| O | -2.030906 | -3.517632 | 2.780093 |
| O | 3.276343 | -1.341251 | 5.013599 |
| O | -2.030906 | -3.517632 | -2.780093 |
| O | 2.438817 | 1.683573 | 1.301569 |
| O | 3.276343 | -1.341251 | -5.013599 |
| O | 3.276343 | 1.341251 | -5.013599 |
| O | -0.793485 | -1.374356 | 3.538508 |
| O | 4.480233 | -2.789699 | -2.933967 |
| O | 1.692443 | -2.931398 | -3.490739 |
| O | 0.760092 | 1.316517 | 6.072361 |
| O | 0.175833 | 5.274845 | 2.933967 |
| O | 1.692443 | -2.931398 | 3.490739 |
| O | -2.799729 | 2.166771 | 5.013599 |
| O | 2.438817 | -1.683573 | 1.301569 |
| O | 2.383675 | 4.128646 | 0.000000 |
| O | 1.692443 | 2.931398 | 3.490739 |
| O | -1.434937 | -2.485383 | 7.453483 |
| O | 2.438817 | -1.683573 | -1.301569 |
| O | -2.677426 | -1.270291 | -1.301569 |
| O | 1.586970 | 0.000000 | -3.538508 |
| O | 0.760092 | -1.316517 | 6.072361 |
| O | 1.586970 | 0.000000 | 3.538508 |
| O | 3.276343 | 1.341251 | 5.013599 |
| O | 0.175833 | 5.274845 | -2.933967 |
| O | 4.480233 | -2.789699 | 2.933967 |
| O | 0.760092 | -1.316517 | -6.072361 |
| O | 4.061811 | 0.000000 | 2.780093 |
| O | -2.677426 | -1.270291 | 1.301569 |
| O | -2.677426 | 1.270291 | -1.301569 |
| O | 2.438817 | 1.683573 | -1.301569 |
| O | -2.799729 | 2.166771 | -5.013599 |
| O | -1.434937 | 2.485383 | 7.453483 |
| O | -0.793485 | 1.374356 | 3.538508 |
| O | 0.238608 | 2.953864 | 1.301569 |
| O | -2.799729 | -2.166771 | -5.013599 |
| O | 2.383675 | -4.128646 | 0.000000 |
| O | 2.869873 | 0.000000 | 7.453483 |
| O | 4.061811 | 0.000000 | -2.780093 |
| O | 4.480233 | 2.789699 | 2.933967 |
| O | -1.520183 | 0.000000 | -6.072361 |
| O | -2.030906 | 3.517632 | 2.780093 |
| O | -0.793485 | 1.374356 | -3.538508 |
| O | -2.030906 | 3.517632 | -2.780093 |
| O | 0.238608 | -2.953864 | -1.301569 |
| O | -0.476614 | 3.508022 | -5.013599 |
| O | 0.238608 | 2.953864 | -1.301569 |
| O | 1.692443 | 2.931398 | -3.490739 |
| O | -3.384887 | 0.000000 | 3.490739 |
| O | 0.760092 | 1.316517 | -6.072361 |
| O | 2.869873 | 0.000000 | -7.453483 |
| O | -1.434937 | -2.485383 | -7.453483 |
| O | -1.434937 | 2.485383 | -7.453483 |
| O | -3.384887 | 0.000000 | -3.490739 |
| O | -4.656067 | 2.485146 | -2.933967 |
| O | -4.656067 | -2.485146 | -2.933967 |
| O | 0.175833 | -5.274845 | -2.933967 |
| O | -4.767350 | 0.000000 | 0.000000 |
| O | 0.175833 | -5.274845 | 2.933967 |
| O | -4.656067 | -2.485146 | 2.933967 |
| O | -4.656067 | 2.485146 | 2.933967 |
| As | 0.000000 | 0.000000 | 2.630261 |
| As | 0.000000 | 0.000000 | -2.630261 |
| V | 1.576868 | -2.731215 | 0.000000 |
| V | 1.576868 | 2.731215 | 0.000000 |
| V | -3.153735 | 0.000000 | 0.000000 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 92 |
| 3,+1 | 56 |
| 3,-1 | 135 |
| 3,+3 | 14 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -1.084919 | -1.879135 | -5.861678 | 0.1240650E+06 |
| 2 | -0.092493 | -3.562262 | -3.062297 | 0.1240650E+06 |
| 3 | -0.092493 | -3.562262 | 3.062297 | 0.1240650E+06 |
| 4 | -3.038763 | -1.861232 | -3.062297 | 0.1240650E+06 |
| 5 | 3.131256 | -1.701030 | 3.062297 | 0.1240650E+06 |
| 6 | 3.131256 | 1.701030 | 3.062297 | 0.1240650E+06 |
| 7 | -0.092493 | 3.562262 | 3.062297 | 0.1240650E+06 |
| 8 | -1.084919 | -1.879135 | 5.861678 | 0.1240650E+06 |
| 9 | 3.131256 | -1.701030 | -3.062297 | 0.1240650E+06 |
| 10 | -3.038763 | 1.861232 | -3.062297 | 0.1240650E+06 |
| 11 | 2.169838 | 0.000000 | 5.861678 | 0.1240650E+06 |
| 12 | -1.084919 | 1.879135 | 5.861678 | 0.1240650E+06 |
| 13 | -0.092493 | 3.562262 | -3.062297 | 0.1240650E+06 |
| 14 | -3.038763 | 1.861232 | 3.062297 | 0.1240650E+06 |
| 15 | 3.131256 | 1.701030 | -3.062297 | 0.1240650E+06 |
| 16 | -1.084919 | 1.879135 | -5.861678 | 0.1240650E+06 |
| 17 | -3.038763 | -1.861232 | 3.062297 | 0.1240650E+06 |
| 18 | 2.169838 | 0.000000 | -5.861678 | 0.1240650E+06 |
| 19 | 4.480233 | 2.789699 | -2.933967 | 0.3194391E+03 |
| 20 | -2.799729 | -2.166771 | 5.013599 | 0.3191015E+03 |
| 21 | 0.238608 | -2.953864 | 1.301569 | 0.3190768E+03 |
| 22 | -0.476614 | -3.508022 | 5.013599 | 0.3191015E+03 |
| 23 | -0.476614 | -3.508022 | -5.013599 | 0.3191015E+03 |
| 24 | -0.793485 | -1.374356 | -3.538508 | 0.3189811E+03 |
| 25 | -2.677426 | 1.270291 | 1.301569 | 0.3190768E+03 |
| 26 | -0.476614 | 3.508022 | 5.013599 | 0.3191015E+03 |
| 27 | -1.520183 | 0.000000 | 6.072361 | 0.3190224E+03 |
| 28 | -2.030906 | -3.517632 | 2.780093 | 0.3190994E+03 |
| 29 | 3.276343 | -1.341251 | 5.013599 | 0.3191015E+03 |
| 30 | -2.030906 | -3.517632 | -2.780093 | 0.3190994E+03 |
| 31 | 2.438817 | 1.683573 | 1.301569 | 0.3190768E+03 |
| 32 | 3.276343 | -1.341251 | -5.013599 | 0.3191015E+03 |
| 33 | 3.276343 | 1.341251 | -5.013599 | 0.3191015E+03 |
| 34 | -0.793485 | -1.374356 | 3.538508 | 0.3189811E+03 |
| 35 | 4.480233 | -2.789699 | -2.933967 | 0.3194392E+03 |
| 36 | 1.692443 | -2.931398 | -3.490739 | 0.3190225E+03 |
| 37 | 0.760092 | 1.316517 | 6.072361 | 0.3190224E+03 |
| 38 | 0.175833 | 5.274845 | 2.933967 | 0.3194391E+03 |
| 39 | 1.692443 | -2.931398 | 3.490739 | 0.3190225E+03 |
| 40 | -2.799729 | 2.166771 | 5.013599 | 0.3191015E+03 |
| 41 | 2.438817 | -1.683573 | 1.301569 | 0.3190768E+03 |
| 42 | 2.383675 | 4.128646 | 0.000000 | 0.3195114E+03 |
| 43 | 1.692443 | 2.931398 | 3.490739 | 0.3190225E+03 |
| 44 | -1.434937 | -2.485383 | 7.453483 | 0.3194274E+03 |
| 45 | 2.438817 | -1.683573 | -1.301569 | 0.3190768E+03 |
| 46 | -2.677426 | -1.270291 | -1.301569 | 0.3190768E+03 |
| 47 | 1.586970 | 0.000000 | -3.538508 | 0.3189811E+03 |
| 48 | 0.760092 | -1.316517 | 6.072361 | 0.3190224E+03 |
| 49 | 1.586970 | 0.000000 | 3.538508 | 0.3189811E+03 |
| 50 | 3.276343 | 1.341251 | 5.013599 | 0.3191015E+03 |
| 51 | 0.175833 | 5.274845 | -2.933967 | 0.3194391E+03 |
| 52 | 4.480233 | -2.789699 | 2.933967 | 0.3194392E+03 |
| 53 | 0.760092 | -1.316517 | -6.072361 | 0.3190224E+03 |
| 54 | 4.061811 | 0.000000 | 2.780093 | 0.3190994E+03 |
| 55 | -2.677426 | -1.270291 | 1.301569 | 0.3190768E+03 |
| 56 | -2.677426 | 1.270291 | -1.301569 | 0.3190768E+03 |
| 57 | 2.438817 | 1.683573 | -1.301569 | 0.3190768E+03 |
| 58 | -2.799729 | 2.166771 | -5.013599 | 0.3191015E+03 |
| 59 | -1.434937 | 2.485383 | 7.453483 | 0.3194274E+03 |
| 60 | -0.793485 | 1.374356 | 3.538508 | 0.3189811E+03 |
| 61 | 0.238608 | 2.953864 | 1.301569 | 0.3190768E+03 |
| 62 | -2.799729 | -2.166771 | -5.013599 | 0.3191015E+03 |
| 63 | 2.383675 | -4.128646 | 0.000000 | 0.3195114E+03 |
| 64 | 2.869873 | 0.000000 | 7.453483 | 0.3194274E+03 |
| 65 | 4.061811 | 0.000000 | -2.780093 | 0.3190994E+03 |
| 66 | 4.480233 | 2.789699 | 2.933967 | 0.3194391E+03 |
| 67 | -1.520183 | 0.000000 | -6.072361 | 0.3190224E+03 |
| 68 | -2.030906 | 3.517632 | 2.780093 | 0.3190994E+03 |
| 69 | -0.793485 | 1.374356 | -3.538508 | 0.3189811E+03 |
| 70 | -2.030906 | 3.517632 | -2.780093 | 0.3190994E+03 |
| 71 | 0.238608 | -2.953864 | -1.301569 | 0.3190768E+03 |
| 72 | -0.476614 | 3.508022 | -5.013599 | 0.3191015E+03 |
| 73 | 0.238608 | 2.953864 | -1.301569 | 0.3190768E+03 |
| 74 | 1.692443 | 2.931398 | -3.490739 | 0.3190225E+03 |
| 75 | -3.384887 | 0.000000 | 3.490739 | 0.3190225E+03 |
| 76 | 0.760092 | 1.316517 | -6.072361 | 0.3190224E+03 |
| 77 | 2.869873 | 0.000000 | -7.453483 | 0.3194275E+03 |
| 78 | -1.434937 | -2.485383 | -7.453483 | 0.3194275E+03 |
| 79 | -1.434937 | 2.485383 | -7.453483 | 0.3194275E+03 |
| 80 | -3.384887 | 0.000000 | -3.490739 | 0.3190225E+03 |
| 81 | -4.656067 | 2.485146 | -2.933967 | 0.3194392E+03 |
| 82 | -4.656067 | -2.485146 | -2.933967 | 0.3194392E+03 |
| 83 | 0.175833 | -5.274845 | -2.933967 | 0.3194392E+03 |
| 84 | -4.767350 | 0.000000 | 0.000000 | 0.3195114E+03 |
| 85 | 0.175833 | -5.274845 | 2.933967 | 0.3194392E+03 |
| 86 | -4.656067 | -2.485146 | 2.933967 | 0.3194392E+03 |
| 87 | -4.656067 | 2.485146 | 2.933967 | 0.3194392E+03 |
| 88 | 0.000000 | 0.000000 | 2.630261 | 0.4276674E+05 |
| 89 | 0.000000 | 0.000000 | -2.630261 | 0.4276674E+05 |
| 90 | 1.576868 | -2.731215 | 0.000000 | 0.1070682E+05 |
| 91 | 1.576868 | 2.731215 | 0.000000 | 0.1070682E+05 |
| 92 | -3.153735 | 0.000000 | 0.000000 | 0.1070682E+05 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 93 | -1.402322 | -2.428892 | -3.146175 | 0.2895460E-01 | 0.1126967E+00 | 0.1830346E-01 | 0.1669416E+01 | -0.5908306E+01 | 0.2662185E-01 | -0.2506953E-01 | 0.1552324E-02 |
| 94 | -2.935919 | -0.000000 | -2.056929 | 0.1292839E-01 | 0.6373513E-01 | 0.2698103E-02 | 0.7699723E+00 | -0.1240002E+01 | 0.1266728E-01 | -0.9400785E-02 | 0.3266499E-02 |
| 95 | -2.935919 | -0.000000 | 2.056929 | 0.1292839E-01 | 0.6373513E-01 | 0.2698103E-02 | 0.7699723E+00 | -0.1240002E+01 | 0.1266728E-01 | -0.9400785E-02 | 0.3266499E-02 |
| 96 | 0.901224 | 2.247199 | -4.738973 | 0.5881205E-02 | 0.2491148E-01 | 0.6217072E-03 | 0.5300590E+00 | -0.1889272E+01 | 0.4702103E-02 | -0.3176336E-02 | 0.1525767E-02 |
| 100 | -1.778052 | -0.000000 | -3.340125 | 0.8388956E-02 | 0.3340459E-01 | 0.7950069E-03 | 0.7144747E+00 | -0.1326183E+01 | 0.6561879E-02 | -0.4772610E-02 | 0.1789268E-02 |
| 101 | -1.778052 | -0.000000 | 3.340125 | 0.8388956E-02 | 0.3340459E-01 | 0.7950069E-03 | 0.7144747E+00 | -0.1326183E+01 | 0.6561879E-02 | -0.4772610E-02 | 0.1789268E-02 |
| 105 | 0.901224 | 2.247199 | 4.738973 | 0.5881205E-02 | 0.2491148E-01 | 0.6217072E-03 | 0.5300590E+00 | -0.1889272E+01 | 0.4702103E-02 | -0.3176336E-02 | 0.1525767E-02 |
| 106 | -1.402322 | -2.428892 | 3.146175 | 0.2895460E-01 | 0.1126967E+00 | 0.1830346E-01 | 0.1669416E+01 | -0.5908306E+01 | 0.2662185E-01 | -0.2506953E-01 | 0.1552324E-02 |
| 112 | -0.636600 | -2.401154 | 4.293972 | 0.2723695E-01 | 0.1055894E+00 | 0.1578104E-01 | 0.1609127E+01 | -0.5098341E+01 | 0.2467768E-01 | -0.2295801E-01 | 0.1719667E-02 |
| 114 | -0.636600 | -2.401154 | -4.293972 | 0.2723695E-01 | 0.1055894E+00 | 0.1578104E-01 | 0.1609127E+01 | -0.5098341E+01 | 0.2467768E-01 | -0.2295801E-01 | 0.1719667E-02 |
| 117 | 0.901224 | -2.247199 | -4.738973 | 0.5881205E-02 | 0.2491148E-01 | 0.6217072E-03 | 0.5300590E+00 | -0.1889272E+01 | 0.4702103E-02 | -0.3176336E-02 | 0.1525767E-02 |
| 120 | 0.889026 | 1.539838 | -3.340125 | 0.8388956E-02 | 0.3340459E-01 | 0.7950069E-03 | 0.7144747E+00 | -0.1326183E+01 | 0.6561879E-02 | -0.4772610E-02 | 0.1789268E-02 |
| 121 | 0.889026 | 1.539838 | 3.340125 | 0.8388956E-02 | 0.3340459E-01 | 0.7950069E-03 | 0.7144747E+00 | -0.1326183E+01 | 0.6561879E-02 | -0.4772610E-02 | 0.1789268E-02 |
| 124 | 1.467959 | -2.542580 | -2.056929 | 0.1292839E-01 | 0.6373513E-01 | 0.2698103E-02 | 0.7699723E+00 | -0.1240002E+01 | 0.1266728E-01 | -0.9400785E-02 | 0.3266499E-02 |
| 128 | 1.467959 | -2.542580 | 2.056929 | 0.1292839E-01 | 0.6373513E-01 | 0.2698103E-02 | 0.7699723E+00 | -0.1240002E+01 | 0.1266728E-01 | -0.9400785E-02 | 0.3266499E-02 |
| 131 | 0.810519 | 1.403859 | -1.737502 | 0.6552912E-02 | 0.2205329E-01 | 0.3691615E-03 | 0.7170187E+00 | -0.1391370E+01 | 0.4334407E-02 | -0.3155492E-02 | 0.1178915E-02 |
| 132 | 0.810519 | 1.403859 | 1.737502 | 0.6552912E-02 | 0.2205329E-01 | 0.3691615E-03 | 0.7170187E+00 | -0.1391370E+01 | 0.4334407E-02 | -0.3155492E-02 | 0.1178915E-02 |
| 134 | 2.397760 | -0.649265 | -4.293972 | 0.2723695E-01 | 0.1055894E+00 | 0.1578104E-01 | 0.1609127E+01 | -0.5098341E+01 | 0.2467768E-01 | -0.2295801E-01 | 0.1719667E-02 |
| 135 | 2.397760 | -0.649265 | 4.293972 | 0.2723695E-01 | 0.1055894E+00 | 0.1578104E-01 | 0.1609127E+01 | -0.5098341E+01 | 0.2467768E-01 | -0.2295801E-01 | 0.1719667E-02 |
| 136 | 1.495520 | 1.904083 | -4.738973 | 0.5881205E-02 | 0.2491148E-01 | 0.6217072E-03 | 0.5300590E+00 | -0.1889272E+01 | 0.4702103E-02 | -0.3176336E-02 | 0.1525767E-02 |
| 139 | 0.901224 | -2.247199 | 4.738973 | 0.5881205E-02 | 0.2491148E-01 | 0.6217072E-03 | 0.5300590E+00 | -0.1889272E+01 | 0.4702103E-02 | -0.3176336E-02 | 0.1525767E-02 |
| 143 | -1.761160 | 1.751888 | 4.293972 | 0.2723695E-01 | 0.1055894E+00 | 0.1578104E-01 | 0.1609127E+01 | -0.5098341E+01 | 0.2467768E-01 | -0.2295801E-01 | 0.1719667E-02 |
| 145 | 1.495520 | 1.904083 | 4.738973 | 0.5881205E-02 | 0.2491148E-01 | 0.6217072E-03 | 0.5300590E+00 | -0.1889272E+01 | 0.4702103E-02 | -0.3176336E-02 | 0.1525767E-02 |
| 147 | 1.467959 | 2.542580 | -2.056929 | 0.1292839E-01 | 0.6373513E-01 | 0.2698103E-02 | 0.7699723E+00 | -0.1240002E+01 | 0.1266728E-01 | -0.9400785E-02 | 0.3266499E-02 |
| 148 | 1.467959 | 2.542580 | 2.056929 | 0.1292839E-01 | 0.6373513E-01 | 0.2698103E-02 | 0.7699723E+00 | -0.1240002E+01 | 0.1266728E-01 | -0.9400785E-02 | 0.3266499E-02 |
| 154 | 2.397760 | 0.649265 | -4.293972 | 0.2723695E-01 | 0.1055894E+00 | 0.1578104E-01 | 0.1609127E+01 | -0.5098341E+01 | 0.2467768E-01 | -0.2295801E-01 | 0.1719667E-02 |
| 159 | 2.804643 | -0.000000 | -3.146175 | 0.2895460E-01 | 0.1126967E+00 | 0.1830346E-01 | 0.1669416E+01 | -0.5908306E+01 | 0.2662185E-01 | -0.2506953E-01 | 0.1552324E-02 |
| 160 | 2.804643 | -0.000000 | 3.146175 | 0.2895460E-01 | 0.1126967E+00 | 0.1830346E-01 | 0.1669416E+01 | -0.5908306E+01 | 0.2662185E-01 | -0.2506953E-01 | 0.1552324E-02 |
| 164 | 2.397760 | 0.649265 | 4.293972 | 0.2723695E-01 | 0.1055894E+00 | 0.1578104E-01 | 0.1609127E+01 | -0.5098341E+01 | 0.2467768E-01 | -0.2295801E-01 | 0.1719667E-02 |
| 166 | 0.889026 | -1.539838 | -3.340125 | 0.8388956E-02 | 0.3340459E-01 | 0.7950069E-03 | 0.7144747E+00 | -0.1326183E+01 | 0.6561879E-02 | -0.4772610E-02 | 0.1789268E-02 |
| 167 | 0.889026 | -1.539838 | 3.340125 | 0.8388956E-02 | 0.3340459E-01 | 0.7950069E-03 | 0.7144747E+00 | -0.1326183E+01 | 0.6561879E-02 | -0.4772610E-02 | 0.1789268E-02 |
| 175 | -1.402322 | 2.428892 | -3.146175 | 0.2895460E-01 | 0.1126967E+00 | 0.1830346E-01 | 0.1669416E+01 | -0.5908306E+01 | 0.2662185E-01 | -0.2506953E-01 | 0.1552324E-02 |
| 176 | -1.402322 | 2.428892 | 3.146175 | 0.2895460E-01 | 0.1126967E+00 | 0.1830346E-01 | 0.1669416E+01 | -0.5908306E+01 | 0.2662185E-01 | -0.2506953E-01 | 0.1552324E-02 |
| 181 | -2.396744 | -0.343117 | -4.738973 | 0.5881205E-02 | 0.2491148E-01 | 0.6217072E-03 | 0.5300590E+00 | -0.1889272E+01 | 0.4702103E-02 | -0.3176336E-02 | 0.1525767E-02 |
| 184 | -2.396744 | -0.343117 | 4.738973 | 0.5881205E-02 | 0.2491148E-01 | 0.6217072E-03 | 0.5300590E+00 | -0.1889272E+01 | 0.4702103E-02 | -0.3176336E-02 | 0.1525767E-02 |
| 185 | -0.636600 | 2.401154 | 4.293972 | 0.2723695E-01 | 0.1055894E+00 | 0.1578104E-01 | 0.1609127E+01 | -0.5098341E+01 | 0.2467768E-01 | -0.2295801E-01 | 0.1719667E-02 |
| 186 | -1.621037 | 0.000000 | -1.737502 | 0.6552912E-02 | 0.2205329E-01 | 0.3691615E-03 | 0.7170187E+00 | -0.1391370E+01 | 0.4334407E-02 | -0.3155492E-02 | 0.1178915E-02 |
| 187 | -1.621037 | 0.000000 | 1.737502 | 0.6552912E-02 | 0.2205329E-01 | 0.3691615E-03 | 0.7170187E+00 | -0.1391370E+01 | 0.4334407E-02 | -0.3155492E-02 | 0.1178915E-02 |
| 192 | -1.005240 | -0.000000 | -4.503133 | 0.7124934E-02 | 0.2911818E-01 | 0.5956478E-03 | 0.6243341E+00 | -0.1315980E+01 | 0.5610508E-02 | -0.3941471E-02 | 0.1669037E-02 |
| 193 | -1.005240 | -0.000000 | 4.503133 | 0.7124934E-02 | 0.2911818E-01 | 0.5956478E-03 | 0.6243341E+00 | -0.1315980E+01 | 0.5610508E-02 | -0.3941471E-02 | 0.1669037E-02 |
| 196 | 0.502620 | -0.870564 | 4.503133 | 0.7124934E-02 | 0.2911818E-01 | 0.5956478E-03 | 0.6243341E+00 | -0.1315980E+01 | 0.5610508E-02 | -0.3941471E-02 | 0.1669037E-02 |
| 197 | 0.000000 | 0.000000 | -6.040210 | 0.1160345E-01 | 0.5827664E-01 | 0.2266990E-02 | 0.7032301E+00 | -0.1243565E+01 | 0.1142035E-01 | -0.8271544E-02 | 0.3148808E-02 |
| 199 | 0.000000 | 0.000000 | 6.040210 | 0.1160345E-01 | 0.5827664E-01 | 0.2266990E-02 | 0.7032301E+00 | -0.1243565E+01 | 0.1142035E-01 | -0.8271544E-02 | 0.3148808E-02 |
| 200 | 0.502620 | 0.870564 | -4.503133 | 0.7124934E-02 | 0.2911818E-01 | 0.5956478E-03 | 0.6243341E+00 | -0.1315980E+01 | 0.5610508E-02 | -0.3941471E-02 | 0.1669037E-02 |
| 203 | 0.502620 | -0.870564 | -4.503133 | 0.7124934E-02 | 0.2911818E-01 | 0.5956478E-03 | 0.6243341E+00 | -0.1315980E+01 | 0.5610508E-02 | -0.3941471E-02 | 0.1669037E-02 |
| 208 | 1.495520 | -1.904083 | 4.738973 | 0.5881205E-02 | 0.2491148E-01 | 0.6217072E-03 | 0.5300590E+00 | -0.1889272E+01 | 0.4702103E-02 | -0.3176336E-02 | 0.1525767E-02 |
| 209 | 1.495520 | -1.904083 | -4.738973 | 0.5881205E-02 | 0.2491148E-01 | 0.6217072E-03 | 0.5300590E+00 | -0.1889272E+01 | 0.4702103E-02 | -0.3176336E-02 | 0.1525767E-02 |
| 214 | 0.810519 | -1.403859 | -1.737502 | 0.6552912E-02 | 0.2205329E-01 | 0.3691615E-03 | 0.7170187E+00 | -0.1391370E+01 | 0.4334407E-02 | -0.3155492E-02 | 0.1178915E-02 |
| 215 | 0.810519 | -1.403859 | 1.737502 | 0.6552912E-02 | 0.2205329E-01 | 0.3691615E-03 | 0.7170187E+00 | -0.1391370E+01 | 0.4334407E-02 | -0.3155492E-02 | 0.1178915E-02 |
| 220 | 0.502620 | 0.870564 | 4.503133 | 0.7124934E-02 | 0.2911818E-01 | 0.5956478E-03 | 0.6243341E+00 | -0.1315980E+01 | 0.5610508E-02 | -0.3941471E-02 | 0.1669037E-02 |
| 224 | -2.396744 | 0.343117 | -4.738973 | 0.5881205E-02 | 0.2491148E-01 | 0.6217072E-03 | 0.5300590E+00 | -0.1889272E+01 | 0.4702103E-02 | -0.3176336E-02 | 0.1525767E-02 |
| 225 | -2.396744 | 0.343117 | 4.738973 | 0.5881205E-02 | 0.2491148E-01 | 0.6217072E-03 | 0.5300590E+00 | -0.1889272E+01 | 0.4702103E-02 | -0.3176336E-02 | 0.1525767E-02 |
| 237 | -1.761160 | -1.751888 | -4.293972 | 0.2723695E-01 | 0.1055894E+00 | 0.1578104E-01 | 0.1609127E+01 | -0.5098341E+01 | 0.2467768E-01 | -0.2295801E-01 | 0.1719667E-02 |
| 238 | -1.761160 | -1.751888 | 4.293972 | 0.2723695E-01 | 0.1055894E+00 | 0.1578104E-01 | 0.1609127E+01 | -0.5098341E+01 | 0.2467768E-01 | -0.2295801E-01 | 0.1719667E-02 |
| 259 | -0.636600 | 2.401154 | -4.293972 | 0.2723695E-01 | 0.1055894E+00 | 0.1578104E-01 | 0.1609127E+01 | -0.5098341E+01 | 0.2467768E-01 | -0.2295801E-01 | 0.1719667E-02 |
| 275 | -1.761160 | 1.751888 | -4.293972 | 0.2723695E-01 | 0.1055894E+00 | 0.1578104E-01 | 0.1609127E+01 | -0.5098341E+01 | 0.2467768E-01 | -0.2295801E-01 | 0.1719667E-02 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 97 | -2.893744 | 2.013242 | -4.086916 | 0.1208544E+00 | 0.4767666E+00 | 0.7430172E+00 | 0.4269835E+01 | 0.4923740E-01 | 0.1642826E+00 | -0.2093735E+00 | -0.4509091E-01 |
| 98 | -3.204802 | 0.874881 | -3.280355 | 0.1322364E+00 | 0.5470463E+00 | 0.9452216E+00 | 0.4323554E+01 | 0.1479757E-01 | 0.1897237E+00 | -0.2426859E+00 | -0.5296215E-01 |
| 99 | -2.852164 | 1.533685 | -2.134695 | 0.1492724E+00 | 0.6233070E+00 | 0.1235853E+01 | 0.4643839E+01 | 0.1763180E-01 | 0.2244902E+00 | -0.2931537E+00 | -0.6866347E-01 |
| 102 | -2.852164 | 1.533685 | 2.134695 | 0.1492724E+00 | 0.6233070E+00 | 0.1235853E+01 | 0.4643839E+01 | 0.1763180E-01 | 0.2244902E+00 | -0.2931537E+00 | -0.6866347E-01 |
| 103 | -3.204802 | 0.874881 | 3.280355 | 0.1322364E+00 | 0.5470463E+00 | 0.9452216E+00 | 0.4323554E+01 | 0.1479757E-01 | 0.1897237E+00 | -0.2426859E+00 | -0.5296215E-01 |
| 104 | -2.893744 | 2.013242 | 4.086916 | 0.1208544E+00 | 0.4767666E+00 | 0.7430172E+00 | 0.4269835E+01 | 0.4923740E-01 | 0.1642826E+00 | -0.2093735E+00 | -0.4509091E-01 |
| 108 | -1.272354 | -2.203782 | -6.711148 | 0.2262048E+00 | 0.8379679E+00 | 0.2756598E+01 | 0.6905929E+01 | 0.7502885E-03 | 0.3807841E+00 | -0.5520763E+00 | -0.1712921E+00 |
| 109 | -1.272354 | -2.203782 | 6.711148 | 0.2262048E+00 | 0.8379679E+00 | 0.2756598E+01 | 0.6905929E+01 | 0.7502885E-03 | 0.3807841E+00 | -0.5520763E+00 | -0.1712921E+00 |
| 110 | -0.440908 | -2.426585 | -3.294153 | 0.5311008E-01 | 0.2023361E+00 | 0.1103655E+00 | 0.2555651E+01 | 0.1634859E-01 | 0.5526852E-01 | -0.5995303E-01 | -0.4684508E-02 |
| 111 | -0.440908 | -2.426585 | 3.294153 | 0.5311008E-01 | 0.2023361E+00 | 0.1103655E+00 | 0.2555651E+01 | 0.1634859E-01 | 0.5526852E-01 | -0.5995303E-01 | -0.4684508E-02 |
| 116 | -0.114104 | -1.569893 | -5.959225 | 0.1320794E+00 | 0.5530016E+00 | 0.9559773E+00 | 0.4268531E+01 | 0.1559918E-01 | 0.1905213E+00 | -0.2427922E+00 | -0.5227088E-01 |
| 118 | -0.114104 | 1.569893 | -5.959225 | 0.1320794E+00 | 0.5530016E+00 | 0.9559773E+00 | 0.4268531E+01 | 0.1559918E-01 | 0.1905213E+00 | -0.2427922E+00 | -0.5227088E-01 |
| 123 | -0.114104 | 1.569893 | 5.959225 | 0.1320794E+00 | 0.5530016E+00 | 0.9559773E+00 | 0.4268531E+01 | 0.1559918E-01 | 0.1905213E+00 | -0.2427922E+00 | -0.5227088E-01 |
| 125 | 0.844731 | -3.212880 | -3.280355 | 0.1322364E+00 | 0.5470463E+00 | 0.9452216E+00 | 0.4323554E+01 | 0.1479757E-01 | 0.1897237E+00 | -0.2426859E+00 | -0.5296215E-01 |
| 126 | 0.097872 | -3.236889 | -2.134695 | 0.1492724E+00 | 0.6233070E+00 | 0.1235853E+01 | 0.4643839E+01 | 0.1763180E-01 | 0.2244902E+00 | -0.2931537E+00 | -0.6866347E-01 |
| 127 | 0.097872 | -3.236889 | 2.134695 | 0.1492724E+00 | 0.6233070E+00 | 0.1235853E+01 | 0.4643839E+01 | 0.1763180E-01 | 0.2244902E+00 | -0.2931537E+00 | -0.6866347E-01 |
| 129 | 0.844731 | -3.212880 | 3.280355 | 0.1322364E+00 | 0.5470463E+00 | 0.9452216E+00 | 0.4323554E+01 | 0.1479757E-01 | 0.1897237E+00 | -0.2426859E+00 | -0.5296215E-01 |
| 138 | -1.112205 | -3.518402 | -2.917771 | 0.1301535E+00 | 0.5067771E+00 | 0.8652321E+00 | 0.4545230E+01 | 0.5512215E-01 | 0.1804386E+00 | -0.2341829E+00 | -0.5374434E-01 |
| 140 | -1.112205 | -3.518402 | 2.917771 | 0.1301535E+00 | 0.5067771E+00 | 0.8652321E+00 | 0.4545230E+01 | 0.5512215E-01 | 0.1804386E+00 | -0.2341829E+00 | -0.5374434E-01 |
| 141 | 0.907224 | -2.842251 | -0.664696 | 0.1186614E+00 | 0.5330774E+00 | 0.9471898E+00 | 0.3704010E+01 | 0.2786721E-01 | 0.1711181E+00 | -0.2089668E+00 | -0.3784872E-01 |
| 142 | 0.907224 | -2.842251 | 0.664696 | 0.1186614E+00 | 0.5330774E+00 | 0.9471898E+00 | 0.3704010E+01 | 0.2786721E-01 | 0.1711181E+00 | -0.2089668E+00 | -0.3784872E-01 |
| 144 | 1.200943 | 2.080095 | 4.744201 | 0.6052804E-02 | 0.2429563E-01 | 0.8908954E-03 | 0.5701809E+00 | 0.1218823E+01 | 0.4626476E-02 | -0.3179044E-02 | 0.1447431E-02 |
| 146 | 1.200943 | 2.080095 | -4.744201 | 0.6052804E-02 | 0.2429563E-01 | 0.8908954E-03 | 0.5701809E+00 | 0.1218823E+01 | 0.4626476E-02 | -0.3179044E-02 | 0.1447431E-02 |
| 149 | 1.850756 | 0.000000 | 4.667194 | 0.4639284E-01 | 0.1781550E+00 | 0.8156831E-01 | 0.2316861E+01 | 0.1110575E-01 | 0.4689086E-01 | -0.4924296E-01 | -0.2352098E-02 |
| 150 | 1.416619 | -0.686129 | 5.959225 | 0.1320794E+00 | 0.5530016E+00 | 0.9559773E+00 | 0.4268531E+01 | 0.1559918E-01 | 0.1905213E+00 | -0.2427922E+00 | -0.5227088E-01 |
| 151 | 1.416619 | 0.686129 | -5.959225 | 0.1320794E+00 | 0.5530016E+00 | 0.9559773E+00 | 0.4268531E+01 | 0.1559918E-01 | 0.1905213E+00 | -0.2427922E+00 | -0.5227088E-01 |
| 152 | 1.850756 | 0.000000 | -4.667194 | 0.4639284E-01 | 0.1781550E+00 | 0.8156831E-01 | 0.2316861E+01 | 0.1110575E-01 | 0.4689086E-01 | -0.4924296E-01 | -0.2352098E-02 |
| 153 | 1.416619 | 0.686129 | 5.959225 | 0.1320794E+00 | 0.5530016E+00 | 0.9559773E+00 | 0.4268531E+01 | 0.1559918E-01 | 0.1905213E+00 | -0.2427922E+00 | -0.5227088E-01 |
| 155 | 2.321938 | 0.831455 | -3.294153 | 0.5311008E-01 | 0.2023361E+00 | 0.1103655E+00 | 0.2555651E+01 | 0.1634859E-01 | 0.5526852E-01 | -0.5995303E-01 | -0.4684508E-02 |
| 156 | 2.321938 | 0.831455 | 3.294153 | 0.5311008E-01 | 0.2023361E+00 | 0.1103655E+00 | 0.2555651E+01 | 0.1634859E-01 | 0.5526852E-01 | -0.5995303E-01 | -0.4684508E-02 |
| 157 | 2.544708 | 0.000000 | -6.711148 | 0.2262048E+00 | 0.8379679E+00 | 0.2756598E+01 | 0.6905929E+01 | 0.7502885E-03 | 0.3807841E+00 | -0.5520763E+00 | -0.1712921E+00 |
| 158 | 2.741288 | -0.705371 | -5.397044 | 0.1384695E+00 | 0.5381516E+00 | 0.9879331E+00 | 0.4745684E+01 | 0.5117029E-01 | 0.1961043E+00 | -0.2576707E+00 | -0.6156643E-01 |
| 161 | 2.741288 | -0.705371 | 5.397044 | 0.1384695E+00 | 0.5381516E+00 | 0.9879331E+00 | 0.4745684E+01 | 0.5117029E-01 | 0.1961043E+00 | -0.2576707E+00 | -0.6156643E-01 |
| 162 | 2.544708 | 0.000000 | 6.711148 | 0.2262048E+00 | 0.8379679E+00 | 0.2756598E+01 | 0.6905929E+01 | 0.7502885E-03 | 0.3807841E+00 | -0.5520763E+00 | -0.1712921E+00 |
| 163 | 2.741288 | 0.705371 | -5.397044 | 0.1384695E+00 | 0.5381516E+00 | 0.9879331E+00 | 0.4745684E+01 | 0.5117029E-01 | 0.1961043E+00 | -0.2576707E+00 | -0.6156643E-01 |
| 165 | 2.741288 | 0.705371 | 5.397044 | 0.1384695E+00 | 0.5381516E+00 | 0.9879331E+00 | 0.4745684E+01 | 0.5117029E-01 | 0.1961043E+00 | -0.2576707E+00 | -0.6156643E-01 |
| 168 | 3.190391 | -1.499435 | -4.086916 | 0.1208544E+00 | 0.4767666E+00 | 0.7430172E+00 | 0.4269835E+01 | 0.4923740E-01 | 0.1642826E+00 | -0.2093735E+00 | -0.4509091E-01 |
| 169 | 3.190391 | -1.499435 | 4.086916 | 0.1208544E+00 | 0.4767666E+00 | 0.7430172E+00 | 0.4269835E+01 | 0.4923740E-01 | 0.1642826E+00 | -0.2093735E+00 | -0.4509091E-01 |
| 170 | 0.049335 | -4.477021 | -2.995239 | 0.2264556E+00 | 0.8510430E+00 | 0.2798447E+01 | 0.6812399E+01 | 0.3584597E-02 | 0.3834091E+00 | -0.5540573E+00 | -0.1706483E+00 |
| 171 | 3.603128 | -0.796003 | -2.917771 | 0.1301535E+00 | 0.5067771E+00 | 0.8652321E+00 | 0.4545230E+01 | 0.5512215E-01 | 0.1804386E+00 | -0.2341829E+00 | -0.5374434E-01 |
| 172 | 3.603128 | -0.796003 | 2.917771 | 0.1301535E+00 | 0.5067771E+00 | 0.8652321E+00 | 0.4545230E+01 | 0.5512215E-01 | 0.1804386E+00 | -0.2341829E+00 | -0.5374434E-01 |
| 173 | 0.049335 | -4.477021 | 2.995239 | 0.2264556E+00 | 0.8510430E+00 | 0.2798447E+01 | 0.6812399E+01 | 0.3584597E-02 | 0.3834091E+00 | -0.5540573E+00 | -0.1706483E+00 |
| 174 | -1.881030 | 1.595130 | -3.294153 | 0.5311008E-01 | 0.2023361E+00 | 0.1103655E+00 | 0.2555651E+01 | 0.1634859E-01 | 0.5526852E-01 | -0.5995303E-01 | -0.4684508E-02 |
| 177 | -1.881030 | 1.595130 | 3.294153 | 0.5311008E-01 | 0.2023361E+00 | 0.1103655E+00 | 0.2555651E+01 | 0.1634859E-01 | 0.5526852E-01 | -0.5995303E-01 | -0.4684508E-02 |
| 179 | -3.204802 | -0.874881 | -3.280355 | 0.1322364E+00 | 0.5470463E+00 | 0.9452216E+00 | 0.4323554E+01 | 0.1479757E-01 | 0.1897237E+00 | -0.2426859E+00 | -0.5296215E-01 |
| 180 | -3.204802 | -0.874881 | 3.280355 | 0.1322364E+00 | 0.5470463E+00 | 0.9452216E+00 | 0.4323554E+01 | 0.1479757E-01 | 0.1897237E+00 | -0.2426859E+00 | -0.5296215E-01 |
| 182 | -2.915074 | -0.635446 | -0.664696 | 0.1186614E+00 | 0.5330774E+00 | 0.9471898E+00 | 0.3704010E+01 | 0.2786721E-01 | 0.1711181E+00 | -0.2089668E+00 | -0.3784872E-01 |
| 183 | -2.915074 | -0.635446 | 0.664696 | 0.1186614E+00 | 0.5330774E+00 | 0.9471898E+00 | 0.3704010E+01 | 0.2786721E-01 | 0.1711181E+00 | -0.2089668E+00 | -0.3784872E-01 |
| 189 | -1.302515 | 0.883763 | 5.959225 | 0.1320794E+00 | 0.5530016E+00 | 0.9559773E+00 | 0.4268531E+01 | 0.1559918E-01 | 0.1905213E+00 | -0.2427922E+00 | -0.5227088E-01 |
| 191 | -1.302515 | 0.883763 | -5.959225 | 0.1320794E+00 | 0.5530016E+00 | 0.9559773E+00 | 0.4268531E+01 | 0.1559918E-01 | 0.1905213E+00 | -0.2427922E+00 | -0.5227088E-01 |
| 195 | -0.381676 | -0.661083 | 3.061272 | 0.1378800E+00 | 0.3226929E+00 | 0.5809990E+00 | 0.7858248E+01 | 0.1883266E-01 | 0.1594405E+00 | -0.2382078E+00 | -0.7876728E-01 |
| 198 | -0.381676 | -0.661083 | -3.061272 | 0.1378800E+00 | 0.3226929E+00 | 0.5809990E+00 | 0.7858248E+01 | 0.1883266E-01 | 0.1594405E+00 | -0.2382078E+00 | -0.7876728E-01 |
| 201 | 0.049335 | 4.477021 | 2.995239 | 0.2264556E+00 | 0.8510430E+00 | 0.2798447E+01 | 0.6812399E+01 | 0.3584597E-02 | 0.3834091E+00 | -0.5540573E+00 | -0.1706483E+00 |
| 202 | 0.049335 | 4.477021 | -2.995239 | 0.2264556E+00 | 0.8510430E+00 | 0.2798447E+01 | 0.6812399E+01 | 0.3584597E-02 | 0.3834091E+00 | -0.5540573E+00 | -0.1706483E+00 |
| 204 | 0.763353 | -0.000000 | -3.061272 | 0.1378800E+00 | 0.3226929E+00 | 0.5809990E+00 | 0.7858248E+01 | 0.1883266E-01 | 0.1594405E+00 | -0.2382078E+00 | -0.7876728E-01 |
| 205 | 0.763353 | -0.000000 | 3.061272 | 0.1378800E+00 | 0.3226929E+00 | 0.5809990E+00 | 0.7858248E+01 | 0.1883266E-01 | 0.1594405E+00 | -0.2382078E+00 | -0.7876728E-01 |
| 206 | 2.007849 | -2.206805 | -0.664696 | 0.1186614E+00 | 0.5330774E+00 | 0.9471898E+00 | 0.3704010E+01 | 0.2786721E-01 | 0.1711181E+00 | -0.2089668E+00 | -0.3784872E-01 |
| 207 | 2.007849 | -2.206805 | 0.664696 | 0.1186614E+00 | 0.5330774E+00 | 0.9471898E+00 | 0.3704010E+01 | 0.2786721E-01 | 0.1711181E+00 | -0.2089668E+00 | -0.3784872E-01 |
| 212 | 2.360070 | -2.337999 | -3.280355 | 0.1322364E+00 | 0.5470463E+00 | 0.9452216E+00 | 0.4323554E+01 | 0.1479757E-01 | 0.1897237E+00 | -0.2426859E+00 | -0.5296215E-01 |
| 213 | 2.360070 | -2.337999 | 3.280355 | 0.1322364E+00 | 0.5470463E+00 | 0.9452216E+00 | 0.4323554E+01 | 0.1479757E-01 | 0.1897237E+00 | -0.2426859E+00 | -0.5296215E-01 |
| 216 | 2.754293 | 1.703204 | -2.134695 | 0.1492724E+00 | 0.6233070E+00 | 0.1235853E+01 | 0.4643839E+01 | 0.1763180E-01 | 0.2244902E+00 | -0.2931537E+00 | -0.6866347E-01 |
| 217 | 0.907224 | 2.842251 | 0.664696 | 0.1186614E+00 | 0.5330774E+00 | 0.9471898E+00 | 0.3704010E+01 | 0.2786721E-01 | 0.1711181E+00 | -0.2089668E+00 | -0.3784872E-01 |
| 218 | 0.907224 | 2.842251 | -0.664696 | 0.1186614E+00 | 0.5330774E+00 | 0.9471898E+00 | 0.3704010E+01 | 0.2786721E-01 | 0.1711181E+00 | -0.2089668E+00 | -0.3784872E-01 |
| 219 | 2.754293 | 1.703204 | 2.134695 | 0.1492724E+00 | 0.6233070E+00 | 0.1235853E+01 | 0.4643839E+01 | 0.1763180E-01 | 0.2244902E+00 | -0.2931537E+00 | -0.6866347E-01 |
| 221 | 2.360070 | 2.337999 | -3.280355 | 0.1322364E+00 | 0.5470463E+00 | 0.9452216E+00 | 0.4323554E+01 | 0.1479757E-01 | 0.1897237E+00 | -0.2426859E+00 | -0.5296215E-01 |
| 222 | 2.360070 | 2.337999 | 3.280355 | 0.1322364E+00 | 0.5470463E+00 | 0.9452216E+00 | 0.4323554E+01 | 0.1479757E-01 | 0.1897237E+00 | -0.2426859E+00 | -0.5296215E-01 |
| 223 | -1.881030 | -1.595130 | -3.294153 | 0.5311008E-01 | 0.2023361E+00 | 0.1103655E+00 | 0.2555651E+01 | 0.1634859E-01 | 0.5526852E-01 | -0.5995303E-01 | -0.4684508E-02 |
| 226 | -1.881030 | -1.595130 | 3.294153 | 0.5311008E-01 | 0.2023361E+00 | 0.1103655E+00 | 0.2555651E+01 | 0.1634859E-01 | 0.5526852E-01 | -0.5995303E-01 | -0.4684508E-02 |
| 227 | -2.490923 | -2.722399 | -2.917771 | 0.1301535E+00 | 0.5067771E+00 | 0.8652321E+00 | 0.4545230E+01 | 0.5512215E-01 | 0.1804386E+00 | -0.2341829E+00 | -0.5374434E-01 |
| 228 | -2.401887 | -0.000000 | 4.744201 | 0.6052804E-02 | 0.2429563E-01 | 0.8908954E-03 | 0.5701809E+00 | 0.1218823E+01 | 0.4626476E-02 | -0.3179044E-02 | 0.1447431E-02 |
| 229 | -2.401887 | -0.000000 | -4.744201 | 0.6052804E-02 | 0.2429563E-01 | 0.8908954E-03 | 0.5701809E+00 | 0.1218823E+01 | 0.4626476E-02 | -0.3179044E-02 | 0.1447431E-02 |
| 230 | -1.112205 | 3.518402 | -2.917771 | 0.1301535E+00 | 0.5067771E+00 | 0.8652321E+00 | 0.4545230E+01 | 0.5512215E-01 | 0.1804386E+00 | -0.2341829E+00 | -0.5374434E-01 |
| 231 | -0.296647 | -3.512677 | -4.086916 | 0.1208544E+00 | 0.4767666E+00 | 0.7430172E+00 | 0.4269835E+01 | 0.4923740E-01 | 0.1642826E+00 | -0.2093735E+00 | -0.4509091E-01 |
| 232 | -0.296647 | -3.512677 | 4.086916 | 0.1208544E+00 | 0.4767666E+00 | 0.7430172E+00 | 0.4269835E+01 | 0.4923740E-01 | 0.1642826E+00 | -0.2093735E+00 | -0.4509091E-01 |
| 233 | -0.440908 | 2.426585 | -3.294153 | 0.5311008E-01 | 0.2023361E+00 | 0.1103655E+00 | 0.2555651E+01 | 0.1634859E-01 | 0.5526852E-01 | -0.5995303E-01 | -0.4684508E-02 |
| 234 | -0.440908 | 2.426585 | 3.294153 | 0.5311008E-01 | 0.2023361E+00 | 0.1103655E+00 | 0.2555651E+01 | 0.1634859E-01 | 0.5526852E-01 | -0.5995303E-01 | -0.4684508E-02 |
| 235 | 0.844731 | 3.212880 | -3.280355 | 0.1322364E+00 | 0.5470463E+00 | 0.9452216E+00 | 0.4323554E+01 | 0.1479757E-01 | 0.1897237E+00 | -0.2426859E+00 | -0.5296215E-01 |
| 236 | 1.416619 | -0.686129 | -5.959225 | 0.1320794E+00 | 0.5530016E+00 | 0.9559773E+00 | 0.4268531E+01 | 0.1559918E-01 | 0.1905213E+00 | -0.2427922E+00 | -0.5227088E-01 |
| 239 | 2.321938 | -0.831455 | -3.294153 | 0.5311008E-01 | 0.2023361E+00 | 0.1103655E+00 | 0.2555651E+01 | 0.1634859E-01 | 0.5526852E-01 | -0.5995303E-01 | -0.4684508E-02 |
| 240 | 2.321938 | -0.831455 | 3.294153 | 0.5311008E-01 | 0.2023361E+00 | 0.1103655E+00 | 0.2555651E+01 | 0.1634859E-01 | 0.5526852E-01 | -0.5995303E-01 | -0.4684508E-02 |
| 241 | 2.754293 | -1.703204 | 2.134695 | 0.1492724E+00 | 0.6233070E+00 | 0.1235853E+01 | 0.4643839E+01 | 0.1763180E-01 | 0.2244902E+00 | -0.2931537E+00 | -0.6866347E-01 |
| 242 | 2.754293 | -1.703204 | -2.134695 | 0.1492724E+00 | 0.6233070E+00 | 0.1235853E+01 | 0.4643839E+01 | 0.1763180E-01 | 0.2244902E+00 | -0.2931537E+00 | -0.6866347E-01 |
| 243 | 3.603128 | 0.796003 | 2.917771 | 0.1301535E+00 | 0.5067771E+00 | 0.8652321E+00 | 0.4545230E+01 | 0.5512215E-01 | 0.1804386E+00 | -0.2341829E+00 | -0.5374434E-01 |
| 244 | 3.190391 | 1.499435 | -4.086916 | 0.1208544E+00 | 0.4767666E+00 | 0.7430172E+00 | 0.4269835E+01 | 0.4923740E-01 | 0.1642826E+00 | -0.2093735E+00 | -0.4509091E-01 |
| 245 | 3.603128 | 0.796003 | -2.917771 | 0.1301535E+00 | 0.5067771E+00 | 0.8652321E+00 | 0.4545230E+01 | 0.5512215E-01 | 0.1804386E+00 | -0.2341829E+00 | -0.5374434E-01 |
| 246 | 3.190391 | 1.499435 | 4.086916 | 0.1208544E+00 | 0.4767666E+00 | 0.7430172E+00 | 0.4269835E+01 | 0.4923740E-01 | 0.1642826E+00 | -0.2093735E+00 | -0.4509091E-01 |
| 247 | 0.844731 | 3.212880 | 3.280355 | 0.1322364E+00 | 0.5470463E+00 | 0.9452216E+00 | 0.4323554E+01 | 0.1479757E-01 | 0.1897237E+00 | -0.2426859E+00 | -0.5296215E-01 |
| 248 | 3.852546 | 2.281236 | -2.995239 | 0.2264556E+00 | 0.8510430E+00 | 0.2798447E+01 | 0.6812399E+01 | 0.3584597E-02 | 0.3834091E+00 | -0.5540573E+00 | -0.1706483E+00 |
| 249 | -3.901881 | -2.195785 | -2.995239 | 0.2264556E+00 | 0.8510430E+00 | 0.2798447E+01 | 0.6812399E+01 | 0.3584597E-02 | 0.3834091E+00 | -0.5540573E+00 | -0.1706483E+00 |
| 250 | -3.901881 | -2.195785 | 2.995239 | 0.2264556E+00 | 0.8510430E+00 | 0.2798447E+01 | 0.6812399E+01 | 0.3584597E-02 | 0.3834091E+00 | -0.5540573E+00 | -0.1706483E+00 |
| 251 | -3.901881 | 2.195785 | -2.995239 | 0.2264556E+00 | 0.8510430E+00 | 0.2798447E+01 | 0.6812399E+01 | 0.3584597E-02 | 0.3834091E+00 | -0.5540573E+00 | -0.1706483E+00 |
| 252 | -3.901881 | 2.195785 | 2.995239 | 0.2264556E+00 | 0.8510430E+00 | 0.2798447E+01 | 0.6812399E+01 | 0.3584597E-02 | 0.3834091E+00 | -0.5540573E+00 | -0.1706483E+00 |
| 253 | -1.302515 | -0.883763 | 5.959225 | 0.1320794E+00 | 0.5530016E+00 | 0.9559773E+00 | 0.4268531E+01 | 0.1559918E-01 | 0.1905213E+00 | -0.2427922E+00 | -0.5227088E-01 |
| 254 | -1.302515 | -0.883763 | -5.959225 | 0.1320794E+00 | 0.5530016E+00 | 0.9559773E+00 | 0.4268531E+01 | 0.1559918E-01 | 0.1905213E+00 | -0.2427922E+00 | -0.5227088E-01 |
| 255 | -0.759774 | -2.726710 | -5.397044 | 0.1384695E+00 | 0.5381516E+00 | 0.9879331E+00 | 0.4745684E+01 | 0.5117029E-01 | 0.1961043E+00 | -0.2576707E+00 | -0.6156643E-01 |
| 256 | -0.381676 | 0.661083 | 3.061272 | 0.1378800E+00 | 0.3226929E+00 | 0.5809990E+00 | 0.7858248E+01 | 0.1883266E-01 | 0.1594405E+00 | -0.2382078E+00 | -0.7876728E-01 |
| 257 | -0.925378 | 1.602802 | 4.667194 | 0.4639284E-01 | 0.1781550E+00 | 0.8156831E-01 | 0.2316861E+01 | 0.1110575E-01 | 0.4689086E-01 | -0.4924296E-01 | -0.2352098E-02 |
| 258 | -0.925378 | 1.602802 | -4.667194 | 0.4639284E-01 | 0.1781550E+00 | 0.8156831E-01 | 0.2316861E+01 | 0.1110575E-01 | 0.4689086E-01 | -0.4924296E-01 | -0.2352098E-02 |
| 260 | 1.996770 | -3.458507 | 0.000000 | 0.2521569E+00 | 0.9919095E+00 | 0.4374089E+01 | 0.6991855E+01 | 0.6909392E-03 | 0.4542886E+00 | -0.6605998E+00 | -0.2063112E+00 |
| 261 | 3.852546 | 2.281236 | 2.995239 | 0.2264556E+00 | 0.8510430E+00 | 0.2798447E+01 | 0.6812399E+01 | 0.3584597E-02 | 0.3834091E+00 | -0.5540573E+00 | -0.1706483E+00 |
| 262 | 3.852546 | -2.281236 | 2.995239 | 0.2264556E+00 | 0.8510430E+00 | 0.2798447E+01 | 0.6812399E+01 | 0.3584597E-02 | 0.3834091E+00 | -0.5540573E+00 | -0.1706483E+00 |
| 263 | -2.490923 | 2.722399 | 2.917771 | 0.1301535E+00 | 0.5067771E+00 | 0.8652321E+00 | 0.4545230E+01 | 0.5512215E-01 | 0.1804386E+00 | -0.2341829E+00 | -0.5374434E-01 |
| 264 | -2.490923 | 2.722399 | -2.917771 | 0.1301535E+00 | 0.5067771E+00 | 0.8652321E+00 | 0.4545230E+01 | 0.5512215E-01 | 0.1804386E+00 | -0.2341829E+00 | -0.5374434E-01 |
| 265 | -0.759774 | -2.726710 | 5.397044 | 0.1384695E+00 | 0.5381516E+00 | 0.9879331E+00 | 0.4745684E+01 | 0.5117029E-01 | 0.1961043E+00 | -0.2576707E+00 | -0.6156643E-01 |
| 266 | -0.296647 | 3.512677 | -4.086916 | 0.1208544E+00 | 0.4767666E+00 | 0.7430172E+00 | 0.4269835E+01 | 0.4923740E-01 | 0.1642826E+00 | -0.2093735E+00 | -0.4509091E-01 |
| 267 | -0.759774 | 2.726710 | -5.397044 | 0.1384695E+00 | 0.5381516E+00 | 0.9879331E+00 | 0.4745684E+01 | 0.5117029E-01 | 0.1961043E+00 | -0.2576707E+00 | -0.6156643E-01 |
| 268 | -0.759774 | 2.726710 | 5.397044 | 0.1384695E+00 | 0.5381516E+00 | 0.9879331E+00 | 0.4745684E+01 | 0.5117029E-01 | 0.1961043E+00 | -0.2576707E+00 | -0.6156643E-01 |
| 269 | -0.296647 | 3.512677 | 4.086916 | 0.1208544E+00 | 0.4767666E+00 | 0.7430172E+00 | 0.4269835E+01 | 0.4923740E-01 | 0.1642826E+00 | -0.2093735E+00 | -0.4509091E-01 |
| 270 | -0.114104 | -1.569893 | 5.959225 | 0.1320794E+00 | 0.5530016E+00 | 0.9559773E+00 | 0.4268531E+01 | 0.1559918E-01 | 0.1905213E+00 | -0.2427922E+00 | -0.5227088E-01 |
| 271 | -0.925378 | -1.602802 | -4.667194 | 0.4639284E-01 | 0.1781550E+00 | 0.8156831E-01 | 0.2316861E+01 | 0.1110575E-01 | 0.4689086E-01 | -0.4924296E-01 | -0.2352098E-02 |
| 272 | -0.925378 | -1.602802 | 4.667194 | 0.4639284E-01 | 0.1781550E+00 | 0.8156831E-01 | 0.2316861E+01 | 0.1110575E-01 | 0.4689086E-01 | -0.4924296E-01 | -0.2352098E-02 |
| 273 | 0.097872 | 3.236889 | -2.134695 | 0.1492724E+00 | 0.6233070E+00 | 0.1235853E+01 | 0.4643839E+01 | 0.1763180E-01 | 0.2244902E+00 | -0.2931537E+00 | -0.6866347E-01 |
| 274 | 0.097872 | 3.236889 | 2.134695 | 0.1492724E+00 | 0.6233070E+00 | 0.1235853E+01 | 0.4643839E+01 | 0.1763180E-01 | 0.2244902E+00 | -0.2931537E+00 | -0.6866347E-01 |
| 276 | -2.915074 | 0.635446 | -0.664696 | 0.1186614E+00 | 0.5330774E+00 | 0.9471898E+00 | 0.3704010E+01 | 0.2786721E-01 | 0.1711181E+00 | -0.2089668E+00 | -0.3784872E-01 |
| 277 | -2.915074 | 0.635446 | 0.664696 | 0.1186614E+00 | 0.5330774E+00 | 0.9471898E+00 | 0.3704010E+01 | 0.2786721E-01 | 0.1711181E+00 | -0.2089668E+00 | -0.3784872E-01 |
| 278 | -1.981513 | 2.021339 | -5.397044 | 0.1384695E+00 | 0.5381516E+00 | 0.9879331E+00 | 0.4745684E+01 | 0.5117029E-01 | 0.1961043E+00 | -0.2576707E+00 | -0.6156643E-01 |
| 279 | -1.981513 | 2.021339 | 5.397044 | 0.1384695E+00 | 0.5381516E+00 | 0.9879331E+00 | 0.4745684E+01 | 0.5117029E-01 | 0.1961043E+00 | -0.2576707E+00 | -0.6156643E-01 |
| 280 | -1.112205 | 3.518402 | 2.917771 | 0.1301535E+00 | 0.5067771E+00 | 0.8652321E+00 | 0.4545230E+01 | 0.5512215E-01 | 0.1804386E+00 | -0.2341829E+00 | -0.5374434E-01 |
| 281 | -1.981513 | -2.021339 | 5.397044 | 0.1384695E+00 | 0.5381516E+00 | 0.9879331E+00 | 0.4745684E+01 | 0.5117029E-01 | 0.1961043E+00 | -0.2576707E+00 | -0.6156643E-01 |
| 282 | 1.200943 | -2.080095 | -4.744201 | 0.6052804E-02 | 0.2429563E-01 | 0.8908954E-03 | 0.5701809E+00 | 0.1218823E+01 | 0.4626476E-02 | -0.3179044E-02 | 0.1447431E-02 |
| 283 | 1.200943 | -2.080095 | 4.744201 | 0.6052804E-02 | 0.2429563E-01 | 0.8908954E-03 | 0.5701809E+00 | 0.1218823E+01 | 0.4626476E-02 | -0.3179044E-02 | 0.1447431E-02 |
| 284 | 1.996770 | 3.458507 | 0.000000 | 0.2521569E+00 | 0.9919095E+00 | 0.4374089E+01 | 0.6991855E+01 | 0.6909392E-03 | 0.4542886E+00 | -0.6605998E+00 | -0.2063112E+00 |
| 285 | 2.007849 | 2.206805 | -0.664696 | 0.1186614E+00 | 0.5330774E+00 | 0.9471898E+00 | 0.3704010E+01 | 0.2786721E-01 | 0.1711181E+00 | -0.2089668E+00 | -0.3784872E-01 |
| 286 | 2.007849 | 2.206805 | 0.664696 | 0.1186614E+00 | 0.5330774E+00 | 0.9471898E+00 | 0.3704010E+01 | 0.2786721E-01 | 0.1711181E+00 | -0.2089668E+00 | -0.3784872E-01 |
| 287 | 3.852546 | -2.281236 | -2.995239 | 0.2264556E+00 | 0.8510430E+00 | 0.2798447E+01 | 0.6812399E+01 | 0.3584597E-02 | 0.3834091E+00 | -0.5540573E+00 | -0.1706483E+00 |
| 288 | -2.893744 | -2.013242 | -4.086916 | 0.1208544E+00 | 0.4767666E+00 | 0.7430172E+00 | 0.4269835E+01 | 0.4923740E-01 | 0.1642826E+00 | -0.2093735E+00 | -0.4509091E-01 |
| 289 | -2.852164 | -1.533685 | -2.134695 | 0.1492724E+00 | 0.6233070E+00 | 0.1235853E+01 | 0.4643839E+01 | 0.1763180E-01 | 0.2244902E+00 | -0.2931537E+00 | -0.6866347E-01 |
| 290 | -2.852164 | -1.533685 | 2.134695 | 0.1492724E+00 | 0.6233070E+00 | 0.1235853E+01 | 0.4643839E+01 | 0.1763180E-01 | 0.2244902E+00 | -0.2931537E+00 | -0.6866347E-01 |
| 291 | -2.893744 | -2.013242 | 4.086916 | 0.1208544E+00 | 0.4767666E+00 | 0.7430172E+00 | 0.4269835E+01 | 0.4923740E-01 | 0.1642826E+00 | -0.2093735E+00 | -0.4509091E-01 |
| 292 | -1.981513 | -2.021339 | -5.397044 | 0.1384695E+00 | 0.5381516E+00 | 0.9879331E+00 | 0.4745684E+01 | 0.5117029E-01 | 0.1961043E+00 | -0.2576707E+00 | -0.6156643E-01 |
| 293 | -3.993540 | 0.000000 | -0.000000 | 0.2521569E+00 | 0.9919095E+00 | 0.4374089E+01 | 0.6991855E+01 | 0.6909392E-03 | 0.4542886E+00 | -0.6605998E+00 | -0.2063112E+00 |
| 294 | -0.381676 | 0.661083 | -3.061272 | 0.1378800E+00 | 0.3226929E+00 | 0.5809990E+00 | 0.7858248E+01 | 0.1883266E-01 | 0.1594405E+00 | -0.2382078E+00 | -0.7876728E-01 |
| 295 | -2.490923 | -2.722399 | 2.917771 | 0.1301535E+00 | 0.5067771E+00 | 0.8652321E+00 | 0.4545230E+01 | 0.5512215E-01 | 0.1804386E+00 | -0.2341829E+00 | -0.5374434E-01 |
| 296 | -1.272354 | 2.203782 | -6.711148 | 0.2262048E+00 | 0.8379679E+00 | 0.2756598E+01 | 0.6905929E+01 | 0.7502885E-03 | 0.3807841E+00 | -0.5520763E+00 | -0.1712921E+00 |
| 297 | -1.272354 | 2.203782 | 6.711148 | 0.2262048E+00 | 0.8379679E+00 | 0.2756598E+01 | 0.6905929E+01 | 0.7502885E-03 | 0.3807841E+00 | -0.5520763E+00 | -0.1712921E+00 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 107 | 0.000000 | 0.000000 | 4.801822 | 0.3774309E-02 | 0.1570694E-01 | 0.8571405E-04 | 0.4014060E+00 | -0.7808398E-10 | 0.2880526E-02 | -0.1834317E-02 | 0.1046209E-02 |
| 113 | 0.909866 | -1.575934 | 4.328671 | 0.4680370E-02 | 0.1942250E-01 | 0.1538799E-03 | 0.4646312E+00 | -0.1826555E+00 | 0.3613096E-02 | -0.2370567E-02 | 0.1242529E-02 |
| 115 | 0.000000 | -0.000000 | -4.801822 | 0.3774309E-02 | 0.1570694E-01 | 0.8571405E-04 | 0.4014060E+00 | -0.4632864E-09 | 0.2880526E-02 | -0.1834317E-02 | 0.1046209E-02 |
| 119 | 0.909866 | 1.575934 | -4.328671 | 0.4680370E-02 | 0.1942250E-01 | 0.1538799E-03 | 0.4646312E+00 | -0.1826555E+00 | 0.3613096E-02 | -0.2370567E-02 | 0.1242529E-02 |
| 122 | 0.909866 | 1.575934 | 4.328671 | 0.4680370E-02 | 0.1942250E-01 | 0.1538799E-03 | 0.4646312E+00 | -0.1826555E+00 | 0.3613096E-02 | -0.2370567E-02 | 0.1242529E-02 |
| 130 | 0.944921 | 1.636651 | -2.352893 | 0.5500228E-02 | 0.2161337E-01 | 0.1772663E-03 | 0.5464183E+00 | -0.3959224E+00 | 0.4094309E-02 | -0.2785276E-02 | 0.1309033E-02 |
| 133 | 0.944921 | 1.636651 | 2.352893 | 0.5500228E-02 | 0.2161337E-01 | 0.1772663E-03 | 0.5464183E+00 | -0.3959224E+00 | 0.4094309E-02 | -0.2785276E-02 | 0.1309033E-02 |
| 137 | 0.944921 | -1.636651 | 2.352893 | 0.5500228E-02 | 0.2161337E-01 | 0.1772663E-03 | 0.5464183E+00 | -0.3959224E+00 | 0.4094309E-02 | -0.2785276E-02 | 0.1309033E-02 |
| 178 | -1.889842 | 0.000000 | -2.352893 | 0.5500228E-02 | 0.2161337E-01 | 0.1772663E-03 | 0.5464183E+00 | -0.3959224E+00 | 0.4094309E-02 | -0.2785276E-02 | 0.1309033E-02 |
| 188 | -1.889842 | -0.000000 | 2.352893 | 0.5500228E-02 | 0.2161337E-01 | 0.1772663E-03 | 0.5464183E+00 | -0.3959224E+00 | 0.4094309E-02 | -0.2785276E-02 | 0.1309033E-02 |
| 190 | -1.819732 | -0.000000 | -4.328671 | 0.4680370E-02 | 0.1942250E-01 | 0.1538799E-03 | 0.4646312E+00 | -0.1826555E+00 | 0.3613096E-02 | -0.2370567E-02 | 0.1242529E-02 |
| 194 | -1.819732 | -0.000000 | 4.328671 | 0.4680370E-02 | 0.1942250E-01 | 0.1538799E-03 | 0.4646312E+00 | -0.1826555E+00 | 0.3613096E-02 | -0.2370567E-02 | 0.1242529E-02 |
| 210 | 0.909866 | -1.575934 | -4.328671 | 0.4680370E-02 | 0.1942250E-01 | 0.1538799E-03 | 0.4646312E+00 | -0.1826555E+00 | 0.3613096E-02 | -0.2370567E-02 | 0.1242529E-02 |
| 211 | 0.944921 | -1.636651 | -2.352893 | 0.5500228E-02 | 0.2161337E-01 | 0.1772663E-03 | 0.5464183E+00 | -0.3959224E+00 | 0.4094309E-02 | -0.2785276E-02 | 0.1309033E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 255 | 1 | 7 | 1.934566 | 1.935187 | 23 |
| 2 | 271 | 1 | 8 | 2.395172 | 2.396483 | 27 |
| 3 | 116 | 1 | 56 | 1.940358 | 1.940916 | 25 |
| 4 | 292 | 1 | 65 | 1.934566 | 1.935187 | 23 |
| 5 | 254 | 1 | 70 | 1.940358 | 1.940915 | 23 |
| 6 | 108 | 1 | 83 | 1.738935 | 1.738949 | 23 |
| 7 | 231 | 2 | 7 | 1.989490 | 1.990168 | 25 |
| 8 | 110 | 2 | 8 | 2.346294 | 2.347217 | 27 |
| 9 | 138 | 2 | 15 | 1.959356 | 1.959970 | 23 |
| 10 | 125 | 2 | 25 | 1.941018 | 1.941570 | 24 |
| 11 | 126 | 2 | 74 | 1.892073 | 1.892559 | 23 |
| 12 | 170 | 2 | 88 | 1.738220 | 1.738238 | 21 |
| 13 | 248 | 3 | 43 | 1.738220 | 1.738239 | 21 |
| 14 | 281 | 4 | 26 | 1.934566 | 1.935195 | 27 |
| 15 | 291 | 4 | 78 | 1.989490 | 1.990136 | 23 |
| 16 | 127 | 5 | 13 | 1.892073 | 1.892558 | 23 |
| 17 | 142 | 5 | 51 | 1.880051 | 1.880580 | 28 |
| 18 | 232 | 6 | 13 | 1.989490 | 1.990168 | 26 |
| 19 | 265 | 6 | 26 | 1.934566 | 1.935185 | 23 |
| 20 | 223 | 8 | 18 | 2.346294 | 2.347217 | 27 |
| 21 | 198 | 8 | 49 | 1.828493 | 1.828605 | 23 |
| 22 | 102 | 9 | 41 | 1.892073 | 1.892557 | 23 |
| 23 | 277 | 9 | 55 | 1.880051 | 1.880575 | 24 |
| 24 | 269 | 10 | 24 | 1.989490 | 1.990168 | 27 |
| 25 | 268 | 10 | 34 | 1.934566 | 1.935191 | 25 |
| 26 | 253 | 11 | 26 | 1.940358 | 1.940914 | 23 |
| 27 | 189 | 11 | 34 | 1.940358 | 1.940914 | 23 |
| 28 | 228 | 11 | 79 | 3.184634 | 3.187830 | 35 |
| 29 | 140 | 12 | 13 | 1.959356 | 1.959970 | 23 |
| 30 | 295 | 12 | 78 | 1.959356 | 1.959971 | 23 |
| 31 | 111 | 13 | 21 | 2.346294 | 2.347215 | 27 |
| 32 | 129 | 13 | 31 | 1.941018 | 1.941569 | 23 |
| 33 | 173 | 13 | 90 | 1.738220 | 1.738240 | 21 |
| 34 | 169 | 14 | 20 | 1.989490 | 1.990134 | 23 |
| 35 | 161 | 14 | 32 | 1.934566 | 1.935191 | 25 |
| 36 | 227 | 15 | 18 | 1.959356 | 1.959975 | 27 |
| 37 | 219 | 16 | 22 | 1.892073 | 1.892566 | 25 |
| 38 | 286 | 16 | 53 | 1.880051 | 1.880578 | 26 |
| 39 | 168 | 17 | 28 | 1.989490 | 1.990134 | 23 |
| 40 | 158 | 17 | 81 | 1.934566 | 1.935194 | 25 |
| 41 | 289 | 18 | 42 | 1.892073 | 1.892558 | 23 |
| 42 | 288 | 18 | 65 | 1.989490 | 1.990136 | 23 |
| 43 | 179 | 18 | 85 | 1.941018 | 1.941570 | 24 |
| 44 | 249 | 18 | 87 | 1.738220 | 1.738239 | 21 |
| 45 | 244 | 19 | 43 | 1.989490 | 1.990133 | 23 |
| 46 | 163 | 19 | 81 | 1.934566 | 1.935186 | 23 |
| 47 | 213 | 20 | 31 | 1.941018 | 1.941568 | 23 |
| 48 | 241 | 20 | 35 | 1.892073 | 1.892562 | 24 |
| 49 | 240 | 20 | 48 | 2.346294 | 2.347213 | 27 |
| 50 | 262 | 20 | 54 | 1.738220 | 1.738242 | 22 |
| 51 | 172 | 20 | 57 | 1.959356 | 1.959971 | 26 |
| 52 | 272 | 21 | 26 | 2.395172 | 2.396483 | 27 |
| 53 | 195 | 21 | 47 | 1.828493 | 1.828608 | 23 |
| 54 | 226 | 21 | 78 | 2.346294 | 2.347223 | 30 |
| 55 | 222 | 22 | 37 | 1.941018 | 1.941567 | 24 |
| 56 | 156 | 22 | 48 | 2.346294 | 2.347214 | 27 |
| 57 | 246 | 22 | 50 | 1.989490 | 1.990133 | 23 |
| 58 | 243 | 22 | 57 | 1.959356 | 1.959968 | 23 |
| 59 | 261 | 22 | 69 | 1.738220 | 1.738241 | 22 |
| 60 | 287 | 23 | 28 | 1.738220 | 1.738242 | 24 |
| 61 | 201 | 24 | 29 | 1.738220 | 1.738240 | 21 |
| 62 | 247 | 24 | 37 | 1.941018 | 1.941567 | 23 |
| 63 | 234 | 24 | 63 | 2.346294 | 2.347214 | 27 |
| 64 | 274 | 24 | 64 | 1.892073 | 1.892567 | 25 |
| 65 | 280 | 24 | 71 | 1.959356 | 1.959973 | 27 |
| 66 | 212 | 25 | 28 | 1.941018 | 1.941569 | 23 |
| 67 | 282 | 25 | 56 | 3.184634 | 3.187830 | 35 |
| 68 | 109 | 26 | 38 | 1.738935 | 1.738948 | 24 |
| 69 | 270 | 26 | 46 | 1.940358 | 1.940917 | 26 |
| 70 | 153 | 27 | 32 | 1.940358 | 1.940915 | 25 |
| 71 | 123 | 27 | 34 | 1.940358 | 1.940916 | 26 |
| 72 | 144 | 27 | 37 | 3.184634 | 3.187830 | 35 |
| 73 | 242 | 28 | 40 | 1.892073 | 1.892557 | 23 |
| 74 | 239 | 28 | 44 | 2.346294 | 2.347215 | 27 |
| 75 | 171 | 28 | 68 | 1.959356 | 1.959972 | 26 |
| 76 | 99 | 30 | 59 | 1.892073 | 1.892557 | 23 |
| 77 | 97 | 30 | 61 | 1.989490 | 1.990135 | 23 |
| 78 | 174 | 30 | 72 | 2.346294 | 2.347215 | 27 |
| 79 | 264 | 30 | 73 | 1.959356 | 1.959970 | 23 |
| 80 | 98 | 30 | 85 | 1.941018 | 1.941570 | 23 |
| 81 | 251 | 30 | 86 | 1.738220 | 1.738241 | 21 |
| 82 | 283 | 31 | 46 | 3.184634 | 3.187830 | 35 |
| 83 | 150 | 32 | 46 | 1.940358 | 1.940916 | 25 |
| 84 | 149 | 32 | 48 | 2.395172 | 2.396497 | 31 |
| 85 | 165 | 32 | 50 | 1.934566 | 1.935184 | 23 |
| 86 | 162 | 32 | 67 | 1.738935 | 1.738952 | 21 |
| 87 | 279 | 33 | 34 | 1.934566 | 1.935194 | 27 |
| 88 | 104 | 33 | 41 | 1.989490 | 1.990169 | 25 |
| 89 | 297 | 34 | 62 | 1.738935 | 1.738951 | 23 |
| 90 | 257 | 34 | 63 | 2.395172 | 2.396482 | 27 |
| 91 | 207 | 35 | 51 | 1.880051 | 1.880575 | 23 |
| 92 | 284 | 36 | 53 | 1.613615 | 1.613617 | 23 |
| 93 | 202 | 39 | 52 | 1.738220 | 1.738233 | 20 |
| 94 | 233 | 39 | 72 | 2.346294 | 2.347216 | 27 |
| 95 | 230 | 39 | 73 | 1.959356 | 1.959974 | 27 |
| 96 | 266 | 39 | 75 | 1.989490 | 1.990133 | 23 |
| 97 | 273 | 39 | 76 | 1.892073 | 1.892566 | 26 |
| 98 | 235 | 39 | 77 | 1.941018 | 1.941569 | 24 |
| 99 | 206 | 40 | 51 | 1.880051 | 1.880516 | 21 |
| 100 | 177 | 41 | 63 | 2.346294 | 2.347214 | 27 |
| 101 | 263 | 41 | 71 | 1.959356 | 1.959970 | 23 |
| 102 | 103 | 41 | 79 | 1.941018 | 1.941568 | 23 |
| 103 | 252 | 41 | 92 | 1.738220 | 1.738242 | 21 |
| 104 | 182 | 42 | 55 | 1.880051 | 1.880575 | 24 |
| 105 | 155 | 43 | 44 | 2.346294 | 2.347215 | 27 |
| 106 | 216 | 43 | 60 | 1.892073 | 1.892559 | 23 |
| 107 | 245 | 43 | 68 | 1.959356 | 1.959968 | 23 |
| 108 | 221 | 43 | 77 | 1.941018 | 1.941568 | 23 |
| 109 | 204 | 44 | 49 | 1.828493 | 1.828600 | 21 |
| 110 | 152 | 44 | 81 | 2.395172 | 2.396481 | 27 |
| 111 | 278 | 45 | 61 | 1.934566 | 1.935197 | 27 |
| 112 | 191 | 45 | 70 | 1.940358 | 1.940915 | 23 |
| 113 | 258 | 45 | 72 | 2.395172 | 2.396481 | 27 |
| 114 | 267 | 45 | 75 | 1.934566 | 1.935186 | 23 |
| 115 | 118 | 45 | 80 | 1.940358 | 1.940915 | 25 |
| 116 | 296 | 45 | 84 | 1.738935 | 1.738950 | 21 |
| 117 | 205 | 47 | 48 | 1.828493 | 1.828600 | 21 |
| 118 | 256 | 47 | 63 | 1.828493 | 1.828607 | 23 |
| 119 | 294 | 49 | 72 | 1.828493 | 1.828604 | 23 |
| 120 | 260 | 51 | 66 | 1.613615 | 1.613616 | 24 |
| 121 | 141 | 51 | 74 | 1.880051 | 1.880578 | 26 |
| 122 | 285 | 53 | 60 | 1.880051 | 1.880576 | 26 |
| 123 | 217 | 53 | 64 | 1.880051 | 1.880577 | 23 |
| 124 | 218 | 53 | 76 | 1.880051 | 1.880575 | 25 |
| 125 | 183 | 55 | 58 | 1.880051 | 1.880578 | 24 |
| 126 | 276 | 55 | 59 | 1.880051 | 1.880573 | 24 |
| 127 | 293 | 55 | 89 | 1.613615 | 1.613615 | 20 |
| 128 | 236 | 56 | 81 | 1.940358 | 1.940916 | 25 |
| 129 | 290 | 58 | 78 | 1.892073 | 1.892558 | 23 |
| 130 | 229 | 70 | 85 | 3.184634 | 3.187830 | 35 |
| 131 | 146 | 77 | 80 | 3.184634 | 3.187830 | 35 |
| 132 | 180 | 78 | 79 | 1.941018 | 1.941569 | 24 |
| 133 | 250 | 78 | 91 | 1.738220 | 1.738240 | 21 |
| 134 | 151 | 80 | 81 | 1.940358 | 1.940915 | 26 |
| 135 | 157 | 81 | 82 | 1.738935 | 1.738952 | 22 |
Timing
| Factor | |
|---|---|
| Cpu | 54296.74 |
| System | 1477.87 |
| Elapsed | 56609.83 |
Report data
This HTML file
