GENERAL INFO
| Title: | /Ta Ta16O49-8H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115918 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H8O49Ta16 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
| Temperature | 298.150000 K |
| Pressure | 1.000000 atm |
MOLECULAR INFO
| Charge: | -10 |
| 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 | 0.37 |
| System | 0.02 |
| Elapsed | 0.41 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.34 |
| System | 0.04 |
| Elapsed | 1.44 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.46 |
| System | 0.04 |
| Elapsed | 0.54 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -479.2419 | eV |
| Kinetic Energy | 548.1113 | eV |
| Coulomb (Steric+OrbInt) Energy | -43.2128 | eV |
| XC Energy | -566.5084 | eV |
| Solvation | -97.1200 | eV |
| Total Bonding Energy | -637.9717 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000073359 |
| Orthogonalized Fragments: | 0.00059323694430 |
| SCF: | 0.00043615598533 |
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 |
|---|---|---|---|
| 33.35084546 | 153.49854845 | -25.98650974 | 159.21489239 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -1066.14001561 | 141.21266954 | -314.20927050 | 233.67273567 | 70.01829696 | 832.46727995 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 6.525081 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 50.471 | 44.989 | 322.169 | 417.629 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 200.861 | 202.639 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 294.926 | 300.888 | |
| G (kJ.mol-1 // kcal.mol-1) | -61225.6 // -14633.3 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | -2.444272 | -0.491331 | -2.406608 |
| O | 4.445918 | -4.209094 | -1.474369 |
| O | -7.528644 | -1.482273 | -2.908344 |
| O | 3.078577 | -5.330584 | 4.730614 |
| O | -0.888872 | -4.967125 | 0.032011 |
| O | 7.057444 | -6.469639 | 1.904287 |
| O | 1.198528 | -3.525437 | 3.974446 |
| O | 7.339889 | -3.860261 | -2.383540 |
| O | 5.690876 | -8.754685 | 0.554307 |
| O | 4.383394 | -6.868809 | 2.532290 |
| O | 5.909274 | -4.877710 | 3.857441 |
| O | -4.152911 | -2.709410 | -1.209577 |
| O | -9.037985 | -3.155197 | 3.123670 |
| O | 5.902663 | -2.294405 | -0.207121 |
| O | 6.319880 | -6.137487 | -0.756174 |
| O | -6.149988 | 1.464523 | 0.882796 |
| O | 6.651125 | -2.637049 | 2.501411 |
| O | -10.472393 | -1.066012 | -2.263759 |
| O | 7.814979 | -4.175949 | 0.537785 |
| O | -6.187702 | -3.477846 | 2.080379 |
| O | -8.270076 | -4.599729 | 0.621829 |
| O | 1.553557 | -4.711576 | -0.997989 |
| O | 3.131236 | -2.664808 | 0.611419 |
| O | -6.679501 | -2.495723 | -0.384792 |
| O | 8.873773 | -4.562053 | 3.311478 |
| O | 3.685742 | -6.541612 | -0.063198 |
| O | 4.963893 | 2.361492 | 2.473947 |
| O | -4.672944 | -1.265963 | 0.983873 |
| O | -5.239692 | -0.362798 | -1.421672 |
| O | 2.119170 | 1.748870 | 2.065594 |
| O | -3.347991 | -3.899694 | 1.291274 |
| O | 2.433372 | -4.798720 | 1.867094 |
| O | -9.459978 | -2.106181 | 0.368867 |
| O | -1.147523 | -4.478988 | 2.981512 |
| O | -5.675076 | -5.078300 | -0.232323 |
| O | -6.317180 | -4.056619 | -2.667398 |
| O | -8.091415 | 0.013369 | -0.741951 |
| O | 2.118015 | -0.869305 | 2.716432 |
| O | -2.866484 | 0.736615 | 0.168784 |
| O | 0.269367 | -2.671197 | 1.458381 |
| O | 4.730685 | -0.456362 | 1.830946 |
| O | -7.385629 | -0.994521 | 1.836732 |
| O | -4.896547 | -1.934582 | -4.084064 |
| O | -8.954258 | -3.615412 | -1.898199 |
| O | -7.992026 | -6.414874 | -1.741398 |
| O | 3.558249 | 0.963937 | 4.567487 |
| O | 3.869207 | -2.979255 | 3.115352 |
| O | -1.835224 | -1.945520 | 0.120987 |
| O | 5.027880 | -4.481337 | 1.187584 |
| Ta | 3.245085 | -4.704099 | -0.106660 |
| Ta | 4.104328 | -5.108361 | 3.251448 |
| Ta | 1.984920 | -2.859182 | 2.275904 |
| Ta | -3.355307 | -0.830561 | -0.929585 |
| Ta | -6.518335 | -0.188498 | 0.316222 |
| Ta | -5.784783 | -2.212833 | -2.557068 |
| Ta | 5.081316 | -2.277680 | 1.505187 |
| Ta | 5.489528 | -6.999278 | 0.828720 |
| Ta | -5.094881 | -3.484800 | 0.538122 |
| Ta | -8.128245 | -2.873193 | 1.606083 |
| Ta | 3.591022 | 0.950682 | 2.767761 |
| Ta | -8.971332 | -1.667317 | -1.498363 |
| Ta | 6.439422 | -4.174323 | -0.870040 |
| Ta | -1.416936 | -3.734760 | 1.214034 |
| Ta | -7.536873 | -4.770461 | -1.200421 |
| Ta | 7.325561 | -4.583422 | 2.418900 |
| H | 1.777608 | -4.225117 | 4.417397 |
| H | -2.250413 | 1.349366 | -0.276913 |
| H | 0.627810 | -4.825044 | -0.605153 |
| H | 1.347111 | -0.344542 | 2.411223 |
| H | 4.890272 | 2.812626 | 1.611587 |
| H | -1.026538 | -1.399065 | 0.202802 |
| H | -4.382811 | -1.055818 | 1.892398 |
| H | -0.305710 | -4.202223 | 3.459757 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 73 |
| 3,+1 | 40 |
| 3,+3 | 7 |
| 3,-1 | 105 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -2.444272 | -0.491331 | -2.406608 | 0.3192083E+03 |
| 2 | 4.445918 | -4.209094 | -1.474369 | 0.3189414E+03 |
| 3 | -7.528644 | -1.482273 | -2.908344 | 0.3188863E+03 |
| 4 | 3.078577 | -5.330584 | 4.730614 | 0.3190905E+03 |
| 5 | -0.888872 | -4.967125 | 0.032011 | 0.3191303E+03 |
| 6 | 7.057444 | -6.469639 | 1.904287 | 0.3188771E+03 |
| 7 | 1.198528 | -3.525437 | 3.974446 | 0.3186942E+03 |
| 8 | 7.339889 | -3.860261 | -2.383540 | 0.3191261E+03 |
| 9 | 5.690876 | -8.754685 | 0.554307 | 0.3191254E+03 |
| 10 | 4.383394 | -6.868809 | 2.532290 | 0.3188952E+03 |
| 11 | 5.909274 | -4.877710 | 3.857441 | 0.3188974E+03 |
| 12 | -4.152911 | -2.709410 | -1.209577 | 0.3188116E+03 |
| 13 | -9.037985 | -3.155197 | 3.123670 | 0.3191167E+03 |
| 14 | 5.902663 | -2.294405 | -0.207121 | 0.3189266E+03 |
| 15 | 6.319880 | -6.137487 | -0.756174 | 0.3188760E+03 |
| 16 | -6.149988 | 1.464523 | 0.882796 | 0.3191420E+03 |
| 17 | 6.651125 | -2.637049 | 2.501411 | 0.3189259E+03 |
| 18 | -10.472393 | -1.066012 | -2.263759 | 0.3191208E+03 |
| 19 | 7.814979 | -4.175949 | 0.537785 | 0.3188761E+03 |
| 20 | -6.187702 | -3.477846 | 2.080379 | 0.3189414E+03 |
| 21 | -8.270076 | -4.599729 | 0.621829 | 0.3188723E+03 |
| 22 | 1.553557 | -4.711576 | -0.997989 | 0.3186215E+03 |
| 23 | 3.131236 | -2.664808 | 0.611419 | 0.3188595E+03 |
| 24 | -6.679501 | -2.495723 | -0.384792 | 0.3188245E+03 |
| 25 | 8.873773 | -4.562053 | 3.311478 | 0.3191284E+03 |
| 26 | 3.685742 | -6.541612 | -0.063198 | 0.3189298E+03 |
| 27 | 4.963893 | 2.361492 | 2.473947 | 0.3186500E+03 |
| 28 | -4.672944 | -1.265963 | 0.983873 | 0.3185186E+03 |
| 29 | -5.239692 | -0.362798 | -1.421672 | 0.3188102E+03 |
| 30 | 2.119170 | 1.748870 | 2.065594 | 0.3190820E+03 |
| 31 | -3.347991 | -3.899694 | 1.291274 | 0.3188331E+03 |
| 32 | 2.433372 | -4.798720 | 1.867094 | 0.3188559E+03 |
| 33 | -9.459978 | -2.106181 | 0.368867 | 0.3188747E+03 |
| 34 | -1.147523 | -4.478988 | 2.981512 | 0.3186552E+03 |
| 35 | -5.675076 | -5.078300 | -0.232323 | 0.3189715E+03 |
| 36 | -6.317180 | -4.056619 | -2.667398 | 0.3188900E+03 |
| 37 | -8.091415 | 0.013369 | -0.741951 | 0.3188968E+03 |
| 38 | 2.118015 | -0.869305 | 2.716432 | 0.3186360E+03 |
| 39 | -2.866484 | 0.736615 | 0.168784 | 0.3187117E+03 |
| 40 | 0.269367 | -2.671197 | 1.458381 | 0.3188743E+03 |
| 41 | 4.730685 | -0.456362 | 1.830946 | 0.3188411E+03 |
| 42 | -7.385629 | -0.994521 | 1.836732 | 0.3188841E+03 |
| 43 | -4.896547 | -1.934582 | -4.084064 | 0.3191435E+03 |
| 44 | -8.954258 | -3.615412 | -1.898199 | 0.3188748E+03 |
| 45 | -7.992026 | -6.414874 | -1.741398 | 0.3191218E+03 |
| 46 | 3.558249 | 0.963937 | 4.567487 | 0.3191046E+03 |
| 47 | 3.869207 | -2.979255 | 3.115352 | 0.3188394E+03 |
| 48 | -1.835224 | -1.945520 | 0.120987 | 0.3185496E+03 |
| 49 | 5.027880 | -4.481337 | 1.187584 | 0.3187889E+03 |
| 50 | 3.245085 | -4.704099 | -0.106660 | 0.3882646E+07 |
| 51 | 4.104328 | -5.108361 | 3.251448 | 0.3882646E+07 |
| 52 | 1.984920 | -2.859182 | 2.275904 | 0.3882646E+07 |
| 53 | -3.355307 | -0.830561 | -0.929585 | 0.3882647E+07 |
| 54 | -6.518335 | -0.188498 | 0.316222 | 0.3882647E+07 |
| 55 | -5.784783 | -2.212833 | -2.557068 | 0.3882646E+07 |
| 56 | 5.081316 | -2.277680 | 1.505187 | 0.3882646E+07 |
| 57 | 5.489528 | -6.999278 | 0.828720 | 0.3882647E+07 |
| 58 | -5.094881 | -3.484800 | 0.538122 | 0.3882647E+07 |
| 59 | -8.128245 | -2.873193 | 1.606083 | 0.3882647E+07 |
| 60 | 3.591022 | 0.950682 | 2.767761 | 0.3882647E+07 |
| 61 | -8.971332 | -1.667317 | -1.498363 | 0.3882647E+07 |
| 62 | 6.439422 | -4.174323 | -0.870040 | 0.3882647E+07 |
| 63 | -1.416936 | -3.734760 | 1.214034 | 0.3882647E+07 |
| 64 | -7.536873 | -4.770461 | -1.200421 | 0.3882647E+07 |
| 65 | 7.325561 | -4.583422 | 2.418900 | 0.3882647E+07 |
| 66 | 1.777608 | -4.225117 | 4.417397 | 0.4254775E+00 |
| 67 | -2.250413 | 1.349366 | -0.276913 | 0.4701839E+00 |
| 68 | 0.627810 | -4.825044 | -0.605153 | 0.4172134E+00 |
| 69 | 1.347111 | -0.344542 | 2.411223 | 0.4620195E+00 |
| 70 | 4.890272 | 2.812626 | 1.611587 | 0.4730922E+00 |
| 71 | -1.026538 | -1.399065 | 0.202802 | 0.4664846E+00 |
| 72 | -4.382811 | -1.055818 | 1.892398 | 0.4709564E+00 |
| 73 | -0.305710 | -4.202223 | 3.459757 | 0.4280713E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 74 | -5.830779 | -1.633699 | 0.338887 | 0.2183200E-01 | 0.7694936E-01 | 0.6838040E-02 | 0.1527205E+01 | -0.2235532E+01 | 0.1772145E-01 | -0.1620557E-01 | 0.1515887E-02 |
| 75 | -7.595906 | -1.436830 | -0.689250 | 0.1904823E-01 | 0.5930801E-01 | 0.3715722E-02 | 0.1578547E+01 | -0.1947507E+01 | 0.1378552E-01 | -0.1274404E-01 | 0.1041482E-02 |
| 76 | -8.116802 | -1.230869 | 0.355656 | 0.1233367E-01 | 0.4496124E-01 | 0.1221386E-02 | 0.1009087E+01 | -0.1177246E+01 | 0.9383949E-02 | -0.7527587E-02 | 0.1856362E-02 |
| 79 | -7.458286 | -3.570806 | 0.032546 | 0.2227308E-01 | 0.7099194E-01 | 0.6784897E-02 | 0.1711478E+01 | -0.4220831E+01 | 0.1689454E-01 | -0.1604109E-01 | 0.8534477E-03 |
| 80 | -7.506603 | -2.980646 | -2.199186 | 0.1227692E-01 | 0.4465198E-01 | 0.1195258E-02 | 0.1008296E+01 | -0.1170438E+01 | 0.9317930E-02 | -0.7472865E-02 | 0.1845065E-02 |
| 82 | -6.830734 | -2.951276 | 0.904414 | 0.2690002E-01 | 0.9043937E-01 | 0.7556391E-02 | 0.1840108E+01 | -0.1627411E+01 | 0.2200732E-01 | -0.2140480E-01 | 0.6025207E-03 |
| 86 | -7.860304 | -2.888571 | -1.120528 | 0.1813516E-01 | 0.5471444E-01 | 0.3572361E-02 | 0.1576571E+01 | -0.2523005E+01 | 0.1271329E-01 | -0.1174797E-01 | 0.9653195E-03 |
| 88 | -5.987633 | -1.450762 | -0.974013 | 0.2215917E-01 | 0.7362475E-01 | 0.7846698E-02 | 0.1636233E+01 | -0.7184848E+01 | 0.1729026E-01 | -0.1617433E-01 | 0.1115927E-02 |
| 89 | -6.547319 | -3.899622 | -0.503857 | 0.2468991E-01 | 0.7787376E-01 | 0.5405790E-02 | 0.1852484E+01 | -0.1575246E+01 | 0.1898979E-01 | -0.1851114E-01 | 0.4786507E-03 |
| 90 | -4.336638 | -1.941163 | -0.084438 | 0.2516839E-01 | 0.9089807E-01 | 0.1197347E-01 | 0.1638642E+01 | -0.5691330E+01 | 0.2135590E-01 | -0.1998729E-01 | 0.1368613E-02 |
| 91 | 0.962731 | -3.804502 | 0.348824 | 0.4961227E-02 | 0.1854808E-01 | 0.3985172E-03 | 0.5361621E+00 | -0.3110787E+01 | 0.3505712E-02 | -0.2374404E-02 | 0.1131307E-02 |
| 92 | 2.833992 | -3.866713 | 1.035512 | 0.3568755E-01 | 0.1201303E+00 | 0.1721390E-01 | 0.2218989E+01 | -0.2213545E+01 | 0.3112870E-01 | -0.3222484E-01 | -0.1096134E-02 |
| 94 | 3.257382 | -4.068744 | 2.623307 | 0.3341202E-01 | 0.1060408E+00 | 0.1335996E-01 | 0.2252395E+01 | -0.2173862E+01 | 0.2762538E-01 | -0.2874055E-01 | -0.1115172E-02 |
| 97 | 6.427025 | -4.369585 | 1.007224 | 0.2038500E-01 | 0.6336186E-01 | 0.5068974E-02 | 0.1654385E+01 | -0.2975684E+01 | 0.1492801E-01 | -0.1401556E-01 | 0.9124511E-03 |
| 98 | 2.512272 | -4.320670 | 3.474207 | 0.1292491E-01 | 0.4571752E-01 | 0.1180838E-02 | 0.1072943E+01 | -0.1110069E+01 | 0.9663431E-02 | -0.7897483E-02 | 0.1765948E-02 |
| 100 | 5.705721 | -5.853826 | 2.523659 | 0.1241960E-01 | 0.4501277E-01 | 0.1195161E-02 | 0.1019663E+01 | -0.1154656E+01 | 0.9414539E-02 | -0.7575885E-02 | 0.1838654E-02 |
| 101 | 3.454442 | -1.487946 | 2.169669 | 0.9671357E-02 | 0.3645129E-01 | 0.8285042E-03 | 0.8299386E+00 | -0.1148529E+01 | 0.7335729E-02 | -0.5558635E-02 | 0.1777094E-02 |
| 102 | 4.679716 | -5.725865 | 0.668034 | 0.2339216E-01 | 0.7759894E-01 | 0.5768111E-02 | 0.1699056E+01 | -0.1700380E+01 | 0.1842670E-01 | -0.1745366E-01 | 0.9730382E-03 |
| 104 | 5.744974 | -4.667547 | 2.388570 | 0.2153047E-01 | 0.6772625E-01 | 0.4923673E-02 | 0.1695425E+01 | -0.1969148E+01 | 0.1607207E-01 | -0.1521259E-01 | 0.8594885E-03 |
| 107 | 5.095609 | -4.345589 | -0.189474 | 0.2502967E-01 | 0.8235864E-01 | 0.6665368E-02 | 0.1791964E+01 | -0.1737952E+01 | 0.1987576E-01 | -0.1916186E-01 | 0.7138983E-03 |
| 110 | 3.807992 | -4.719896 | 1.760627 | 0.2607379E-01 | 0.8531312E-01 | 0.8925176E-02 | 0.1851843E+01 | -0.2465784E+01 | 0.2080162E-01 | -0.2027497E-01 | 0.5266544E-03 |
| 111 | 6.081510 | -3.872656 | 1.885101 | 0.2261456E-01 | 0.7359584E-01 | 0.5233145E-02 | 0.1693325E+01 | -0.1716975E+01 | 0.1745854E-01 | -0.1651812E-01 | 0.9404179E-03 |
| 112 | 6.039941 | -5.432027 | 1.542809 | 0.1910780E-01 | 0.5791755E-01 | 0.4318902E-02 | 0.1624879E+01 | -0.3229346E+01 | 0.1357413E-01 | -0.1266888E-01 | 0.9052539E-03 |
| 114 | -8.634416 | -3.318275 | -0.326100 | 0.1211365E-01 | 0.4567610E-01 | 0.1268693E-02 | 0.9639381E+00 | -0.1176887E+01 | 0.9447223E-02 | -0.7475420E-02 | 0.1971803E-02 |
| 119 | -8.077761 | -2.241342 | -0.233572 | 0.1907749E-01 | 0.5874895E-01 | 0.4072372E-02 | 0.1597651E+01 | -0.2415394E+01 | 0.1370234E-01 | -0.1271744E-01 | 0.9848997E-03 |
| 120 | -7.154095 | -1.885920 | 0.750165 | 0.2392772E-01 | 0.7749038E-01 | 0.7673289E-02 | 0.1766855E+01 | -0.2892286E+01 | 0.1861983E-01 | -0.1786706E-01 | 0.7527691E-03 |
| 123 | -7.423688 | -2.000720 | -1.483999 | 0.2003152E-01 | 0.6380909E-01 | 0.4303136E-02 | 0.1595587E+01 | -0.1941701E+01 | 0.1487705E-01 | -0.1380184E-01 | 0.1075218E-02 |
| 128 | -5.520177 | -2.556518 | -1.098320 | 0.2720812E-01 | 0.9243562E-01 | 0.9190115E-02 | 0.1834868E+01 | -0.1938646E+01 | 0.2247290E-01 | -0.2183689E-01 | 0.6360050E-03 |
| 130 | 0.192307 | -3.580951 | 2.727471 | 0.1216603E-01 | 0.5077688E-01 | 0.1998936E-02 | 0.8733643E+00 | -0.1413636E+01 | 0.1031059E-01 | -0.7926966E-02 | 0.2383627E-02 |
| 131 | -3.149128 | -2.741372 | 0.108506 | 0.8633602E-02 | 0.3786578E-01 | 0.8872106E-03 | 0.6612307E+00 | -0.1197975E+01 | 0.7354213E-02 | -0.5241982E-02 | 0.2112231E-02 |
| 138 | -6.684194 | -3.444454 | -1.402948 | 0.2326625E-01 | 0.7406332E-01 | 0.6302550E-02 | 0.1764225E+01 | -0.2216856E+01 | 0.1778824E-01 | -0.1706064E-01 | 0.7275952E-03 |
| 142 | 4.436996 | -3.901192 | 2.266011 | 0.2657034E-01 | 0.8651383E-01 | 0.9778109E-02 | 0.1884471E+01 | -0.2951970E+01 | 0.2121201E-01 | -0.2079556E-01 | 0.4164507E-03 |
| 145 | 3.683030 | -2.728098 | 1.818815 | 0.3409563E-01 | 0.1074315E+00 | 0.1449079E-01 | 0.2299567E+01 | -0.2399487E+01 | 0.2819883E-01 | -0.2953978E-01 | -0.1340955E-02 |
| 147 | 5.638274 | -3.619897 | 0.298501 | 0.2521981E-01 | 0.8286089E-01 | 0.6958951E-02 | 0.1803710E+01 | -0.1801048E+01 | 0.2003752E-01 | -0.1935982E-01 | 0.6776994E-03 |
| 148 | 4.121638 | -3.534874 | 0.887839 | 0.2802098E-01 | 0.9113196E-01 | 0.1232260E-01 | 0.1954706E+01 | -0.6178755E+01 | 0.2261100E-01 | -0.2243901E-01 | 0.1719893E-03 |
| 156 | -4.916016 | -0.758934 | -0.173964 | 0.2686160E-01 | 0.9961975E-01 | 0.1490330E-01 | 0.1666560E+01 | -0.1084947E+02 | 0.2352089E-01 | -0.2213684E-01 | 0.1384051E-02 |
| 159 | 4.882071 | -5.795506 | 1.648684 | 0.2223796E-01 | 0.7092366E-01 | 0.5485628E-02 | 0.1708626E+01 | -0.2016203E+01 | 0.1686986E-01 | -0.1600880E-01 | 0.8610558E-03 |
| 170 | -4.869193 | -1.635019 | -1.578161 | 0.3288714E-01 | 0.1095798E+00 | 0.1298189E-01 | 0.2122885E+01 | -0.1917544E+01 | 0.2795601E-01 | -0.2851708E-01 | -0.5610701E-03 |
| 174 | 5.645181 | -5.391978 | 0.310148 | 0.2089506E-01 | 0.6550309E-01 | 0.5541572E-02 | 0.1667596E+01 | -0.3252456E+01 | 0.1546854E-01 | -0.1456131E-01 | 0.9072296E-03 |
| 192 | 6.813579 | -5.461813 | 0.648285 | 0.1212989E-01 | 0.4551935E-01 | 0.1249238E-02 | 0.9694202E+00 | -0.1168277E+01 | 0.9425199E-02 | -0.7470561E-02 | 0.1954638E-02 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 77 | -7.436047 | -2.914083 | -1.938845 | 0.1208561E-01 | 0.4067804E-01 | 0.6851836E-03 | 0.1078204E+01 | -0.6881340E+00 | 0.8607142E-02 | -0.7044773E-02 | 0.1562369E-02 |
| 84 | -5.245800 | -1.672371 | -0.408016 | 0.1215804E-01 | 0.5186480E-01 | 0.9162075E-03 | 0.8541080E+00 | -0.1659855E+00 | 0.1048989E-01 | -0.8013579E-02 | 0.2476311E-02 |
| 108 | 3.707158 | -3.787797 | 1.694217 | 0.1507842E-01 | 0.6126840E-01 | 0.1318995E-02 | 0.1035070E+01 | -0.1717714E+00 | 0.1285378E-01 | -0.1039046E-01 | 0.2463321E-02 |
| 117 | -8.313023 | -3.161058 | -0.360350 | 0.1171078E-01 | 0.3928636E-01 | 0.5860965E-03 | 0.1059288E+01 | -0.6120946E+00 | 0.8281709E-02 | -0.6741828E-02 | 0.1539881E-02 |
| 126 | -7.945216 | -1.417720 | 0.226569 | 0.1212455E-01 | 0.4093307E-01 | 0.6896368E-03 | 0.1077246E+01 | -0.6706985E+00 | 0.8659470E-02 | -0.7085671E-02 | 0.1573799E-02 |
| 193 | 5.653129 | -5.697148 | 2.349898 | 0.1229354E-01 | 0.4162074E-01 | 0.7388980E-03 | 0.1084172E+01 | -0.7343417E+00 | 0.8816958E-02 | -0.7228732E-02 | 0.1588227E-02 |
| 194 | 6.531894 | -5.312242 | 0.748861 | 0.1179936E-01 | 0.3972873E-01 | 0.6074569E-03 | 0.1060733E+01 | -0.6439144E+00 | 0.8377354E-02 | -0.6822526E-02 | 0.1554829E-02 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 78 | -7.089982 | -3.606172 | -0.777186 | 0.3419305E-01 | 0.1311226E+00 | 0.3733949E-01 | 0.1893064E+01 | 0.1683892E-01 | 0.3219641E-01 | -0.3161217E-01 | 0.5842359E-03 |
| 81 | -7.104732 | -3.190221 | 1.846442 | 0.9791441E-01 | 0.4024429E+00 | 0.4964276E+00 | 0.3561666E+01 | 0.3057793E-01 | 0.1267975E+00 | -0.1529842E+00 | -0.2618673E-01 |
| 83 | -6.249693 | -2.361793 | -1.429474 | 0.5211214E-01 | 0.2136788E+00 | 0.1149887E+00 | 0.2344678E+01 | 0.6025440E-02 | 0.5648847E-01 | -0.5955723E-01 | -0.3068764E-02 |
| 85 | -5.307300 | -2.063332 | -3.377862 | 0.2132323E+00 | 0.8184576E+00 | 0.2488593E+01 | 0.6407748E+01 | 0.6479064E-02 | 0.3549292E+00 | -0.5052440E+00 | -0.1503148E+00 |
| 87 | -5.496572 | -1.256227 | -1.963605 | 0.6915080E-01 | 0.2775645E+00 | 0.2191697E+00 | 0.2892309E+01 | 0.1152681E-01 | 0.7971083E-01 | -0.9003055E-01 | -0.1031972E-01 |
| 93 | 2.330283 | -4.712159 | -0.551410 | 0.1507141E+00 | 0.6313978E+00 | 0.1316932E+01 | 0.4658364E+01 | 0.8663133E-01 | 0.2277863E+00 | -0.2977232E+00 | -0.6993688E-01 |
| 95 | 2.824437 | -4.746049 | 0.929031 | 0.8981804E-01 | 0.3575992E+00 | 0.3965912E+00 | 0.3471276E+01 | 0.8415298E-02 | 0.1113218E+00 | -0.1332438E+00 | -0.2192197E-01 |
| 96 | 3.235041 | -4.939327 | 2.528937 | 0.7705630E-01 | 0.3124298E+00 | 0.2837746E+00 | 0.3077568E+01 | 0.5948499E-02 | 0.9213513E-01 | -0.1061628E+00 | -0.1402768E-01 |
| 99 | 2.227818 | -4.582196 | 4.486845 | 0.4342896E-01 | 0.1171456E+00 | 0.7111711E-01 | 0.3156358E+01 | 0.5984225E-01 | 0.3493066E-01 | -0.4057492E-01 | -0.5644262E-02 |
| 103 | 4.585914 | -4.785119 | 2.182256 | 0.5465571E-01 | 0.2221302E+00 | 0.1270290E+00 | 0.2441920E+01 | 0.4881123E-02 | 0.5962270E-01 | -0.6371286E-01 | -0.4090158E-02 |
| 105 | 5.067958 | -4.981617 | 3.563367 | 0.1515193E+00 | 0.6052866E+00 | 0.1254564E+01 | 0.4902661E+01 | 0.2229773E-01 | 0.2245276E+00 | -0.2977335E+00 | -0.7320592E-01 |
| 106 | 6.568639 | -4.739152 | 3.168352 | 0.1107833E+00 | 0.4508856E+00 | 0.6454372E+00 | 0.3905449E+01 | 0.3116090E-01 | 0.1485189E+00 | -0.1843163E+00 | -0.3579747E-01 |
| 109 | 4.171450 | -4.585252 | 0.566757 | 0.7440138E-01 | 0.2984195E+00 | 0.2565785E+00 | 0.3039165E+01 | 0.6005463E-02 | 0.8752601E-01 | -0.1004471E+00 | -0.1292113E-01 |
| 113 | -8.950329 | -2.700188 | -1.703545 | 0.1258664E+00 | 0.5128573E+00 | 0.8584334E+00 | 0.4247497E+01 | 0.1148441E-01 | 0.1762412E+00 | -0.2242681E+00 | -0.4802688E-01 |
| 115 | -8.617489 | -3.024633 | 2.421513 | 0.2117200E+00 | 0.7952865E+00 | 0.2410720E+01 | 0.6516673E+01 | 0.1470142E-02 | 0.3484903E+00 | -0.4981590E+00 | -0.1496687E+00 |
| 116 | -7.381312 | -2.682602 | 0.578795 | 0.3948816E-01 | 0.1572510E+00 | 0.5639938E-01 | 0.2006618E+01 | 0.1963759E-01 | 0.3935610E-01 | -0.3939946E-01 | -0.4335929E-04 |
| 118 | -8.825253 | -2.465403 | 0.941066 | 0.1313839E+00 | 0.5288501E+00 | 0.9329264E+00 | 0.4424364E+01 | 0.2313781E-02 | 0.1856344E+00 | -0.2390563E+00 | -0.5342187E-01 |
| 121 | -7.729473 | -1.882684 | 1.714745 | 0.1130292E+00 | 0.4579393E+00 | 0.6735258E+00 | 0.3976089E+01 | 0.2073545E-01 | 0.1521902E+00 | -0.1898956E+00 | -0.3770538E-01 |
| 122 | -7.796125 | -2.095150 | -0.926584 | 0.2580479E-01 | 0.9769817E-01 | 0.1864616E-01 | 0.1589378E+01 | 0.4393521E-01 | 0.2275300E-01 | -0.2108146E-01 | 0.1671541E-02 |
| 124 | -6.320562 | 0.700372 | 0.621260 | 0.2147848E+00 | 0.8159244E+00 | 0.2509203E+01 | 0.6505827E+01 | 0.5402666E-02 | 0.3571650E+00 | -0.5103489E+00 | -0.1531839E+00 |
| 125 | -8.200244 | -1.575709 | -2.234379 | 0.1149806E+00 | 0.4658282E+00 | 0.7005859E+00 | 0.4021872E+01 | 0.3693288E-01 | 0.1557006E+00 | -0.1949441E+00 | -0.3924355E-01 |
| 127 | -4.934307 | -2.463803 | -1.850801 | 0.8135041E-01 | 0.3252353E+00 | 0.3152799E+00 | 0.3236049E+01 | 0.1611582E-01 | 0.9805910E-01 | -0.1148094E+00 | -0.1675028E-01 |
| 129 | -4.163558 | -3.700793 | 0.934261 | 0.1365776E+00 | 0.5869895E+00 | 0.1090649E+01 | 0.4252214E+01 | 0.2018976E-01 | 0.2018318E+00 | -0.2569162E+00 | -0.5508443E-01 |
| 132 | -0.525054 | -3.169915 | 1.346779 | 0.1177786E+00 | 0.4958268E+00 | 0.7824956E+00 | 0.3933030E+01 | 0.3148197E-01 | 0.1638920E+00 | -0.2038274E+00 | -0.3993534E-01 |
| 133 | 4.884065 | -1.308444 | 1.684207 | 0.1614234E+00 | 0.6823047E+00 | 0.1519850E+01 | 0.4833322E+01 | 0.1085647E-01 | 0.2511257E+00 | -0.3316753E+00 | -0.8054954E-01 |
| 134 | 5.517012 | -2.298798 | 0.591647 | 0.1597345E+00 | 0.6338468E+00 | 0.1396079E+01 | 0.5112424E+01 | 0.3202651E-01 | 0.2406617E+00 | -0.3228617E+00 | -0.8220000E-01 |
| 135 | -7.782141 | -5.654423 | -1.491340 | 0.2128282E+00 | 0.7926424E+00 | 0.2420352E+01 | 0.6595551E+01 | 0.2110791E-02 | 0.3499368E+00 | -0.5017130E+00 | -0.1517762E+00 |
| 136 | -7.919252 | -4.668133 | -0.232790 | 0.1322781E+00 | 0.5310774E+00 | 0.9388333E+00 | 0.4455896E+01 | 0.2546700E-02 | 0.1871140E+00 | -0.2414586E+00 | -0.5434462E-01 |
| 137 | -8.283326 | -4.147157 | -1.566007 | 0.1366210E+00 | 0.5496148E+00 | 0.1015653E+01 | 0.4543777E+01 | 0.3246845E-02 | 0.1956578E+00 | -0.2539118E+00 | -0.5825406E-01 |
| 139 | -6.715749 | -1.825064 | -2.731552 | 0.1490181E+00 | 0.5992696E+00 | 0.1220115E+01 | 0.4816399E+01 | 0.2894899E-01 | 0.2201417E+00 | -0.2904660E+00 | -0.7032428E-01 |
| 140 | -6.600428 | -1.383440 | -0.047971 | 0.4646852E-01 | 0.1863558E+00 | 0.8612236E-01 | 0.2220931E+01 | 0.3031669E-01 | 0.4830443E-01 | -0.5001993E-01 | -0.1715493E-02 |
| 141 | -3.082973 | 0.005288 | -0.364625 | 0.1322457E+00 | 0.5289261E+00 | 0.9609747E+00 | 0.4472196E+01 | 0.1153910E+00 | 0.1867152E+00 | -0.2411989E+00 | -0.5448371E-01 |
| 143 | 4.305864 | 1.698312 | 2.587096 | 0.1259729E+00 | 0.5035265E+00 | 0.8632209E+00 | 0.4332309E+01 | 0.8931761E-01 | 0.1748141E+00 | -0.2237466E+00 | -0.4893248E-01 |
| 144 | 5.388045 | -4.195112 | -1.179753 | 0.9881485E-01 | 0.4065136E+00 | 0.5081466E+00 | 0.3580210E+01 | 0.3220635E-01 | 0.1283941E+00 | -0.1551598E+00 | -0.2676569E-01 |
| 146 | 5.050737 | -3.423257 | 1.339743 | 0.7215667E-01 | 0.2915718E+00 | 0.2406218E+00 | 0.2955710E+01 | 0.8210816E-02 | 0.8450370E-01 | -0.9611445E-01 | -0.1161075E-01 |
| 149 | 6.145155 | -4.532348 | 1.785839 | 0.3032626E-01 | 0.1172482E+00 | 0.2838187E-01 | 0.1733292E+01 | 0.1094635E-01 | 0.2800908E-01 | -0.2670612E-01 | 0.1302958E-02 |
| 150 | 6.923864 | -4.005785 | -1.683559 | 0.2133350E+00 | 0.7982187E+00 | 0.2443102E+01 | 0.6575490E+01 | 0.5960891E-03 | 0.3517314E+00 | -0.5039082E+00 | -0.1521768E+00 |
| 151 | 7.159541 | -4.176573 | -0.114242 | 0.1330727E+00 | 0.5351975E+00 | 0.9564469E+00 | 0.4465952E+01 | 0.2307480E-02 | 0.1887899E+00 | -0.2437803E+00 | -0.5499047E-01 |
| 152 | 6.962106 | -3.560247 | 2.455623 | 0.1043351E+00 | 0.4293562E+00 | 0.5735769E+00 | 0.3711185E+01 | 0.3459994E-01 | 0.1379519E+00 | -0.1685647E+00 | -0.3061283E-01 |
| 153 | -3.777780 | -1.820519 | -1.068502 | 0.1083680E+00 | 0.4265103E+00 | 0.5939072E+00 | 0.3979715E+01 | 0.2618052E-01 | 0.1418096E+00 | -0.1769916E+00 | -0.3518203E-01 |
| 154 | -4.017825 | -1.047479 | 0.084650 | 0.5115965E-01 | 0.2147292E+00 | 0.1203563E+00 | 0.2262567E+01 | 0.5671778E-01 | 0.5603150E-01 | -0.5838069E-01 | -0.2349197E-02 |
| 155 | -4.353015 | -0.586808 | -1.181746 | 0.1249239E+00 | 0.4784588E+00 | 0.7948471E+00 | 0.4496187E+01 | 0.1169190E-01 | 0.1693781E+00 | -0.2191416E+00 | -0.4976344E-01 |
| 157 | 1.587106 | -3.227503 | 3.176695 | 0.1303585E+00 | 0.5062852E+00 | 0.9054882E+00 | 0.4561594E+01 | 0.9637551E-01 | 0.1806087E+00 | -0.2346461E+00 | -0.5403738E-01 |
| 158 | 1.066292 | -2.768677 | 1.843380 | 0.1509028E+00 | 0.6589084E+00 | 0.1363294E+01 | 0.4473185E+01 | 0.2054599E-01 | 0.2326272E+00 | -0.3005273E+00 | -0.6790009E-01 |
| 160 | 4.540999 | -6.747988 | 0.360324 | 0.1037933E+00 | 0.4268145E+00 | 0.5681647E+00 | 0.3701033E+01 | 0.3549639E-01 | 0.1369547E+00 | -0.1672058E+00 | -0.3025106E-01 |
| 161 | 5.255111 | -5.704104 | 1.014047 | 0.3183114E-01 | 0.1245392E+00 | 0.3253760E-01 | 0.1768998E+01 | 0.1343112E-01 | 0.2993610E-01 | -0.2873740E-01 | 0.1198699E-02 |
| 162 | 6.316137 | -6.706016 | 1.399457 | 0.1309599E+00 | 0.5300178E+00 | 0.9298556E+00 | 0.4390895E+01 | 0.4326344E-02 | 0.1853052E+00 | -0.2381059E+00 | -0.5280071E-01 |
| 163 | -9.217521 | -1.903215 | -0.506277 | 0.1292143E+00 | 0.5233400E+00 | 0.9015258E+00 | 0.4348572E+01 | 0.9210456E-02 | 0.1820476E+00 | -0.2332602E+00 | -0.5121258E-01 |
| 164 | -8.497047 | -0.788850 | -1.093112 | 0.1099540E+00 | 0.4487127E+00 | 0.6405081E+00 | 0.3875517E+01 | 0.4050067E-01 | 0.1472435E+00 | -0.1823089E+00 | -0.3506534E-01 |
| 165 | -5.412088 | -4.331381 | 0.121824 | 0.1758265E+00 | 0.6852239E+00 | 0.1690749E+01 | 0.5549507E+01 | 0.4034041E-01 | 0.2726479E+00 | -0.3739899E+00 | -0.1013420E+00 |
| 166 | 2.798171 | 1.377329 | 2.391503 | 0.2002107E+00 | 0.7411265E+00 | 0.2115522E+01 | 0.6370883E+01 | 0.9606258E-02 | 0.3202557E+00 | -0.4552297E+00 | -0.1349740E+00 |
| 167 | -6.071987 | -3.193428 | -2.604284 | 0.1498267E+00 | 0.5952084E+00 | 0.1221342E+01 | 0.4893197E+01 | 0.3050160E-01 | 0.2205544E+00 | -0.2923067E+00 | -0.7175229E-01 |
| 168 | -5.923660 | -2.960231 | 0.051907 | 0.1025488E+00 | 0.4055260E+00 | 0.5234410E+00 | 0.3817790E+01 | 0.6754954E-02 | 0.1320966E+00 | -0.1628116E+00 | -0.3071505E-01 |
| 169 | -5.561716 | -0.736346 | 0.680963 | 0.6785922E-01 | 0.2841945E+00 | 0.2301167E+00 | 0.2737446E+01 | 0.6057320E-01 | 0.7978104E-01 | -0.8851346E-01 | -0.8732423E-02 |
| 171 | 2.977883 | -2.919146 | 2.717672 | 0.1078637E+00 | 0.4279376E+00 | 0.5924377E+00 | 0.3935728E+01 | 0.6568827E-02 | 0.1414998E+00 | -0.1760153E+00 | -0.3451545E-01 |
| 172 | 4.440223 | -2.650258 | 2.341650 | 0.9000030E-01 | 0.3597353E+00 | 0.3963662E+00 | 0.3462342E+01 | 0.1226488E-01 | 0.1118528E+00 | -0.1337718E+00 | -0.2191900E-01 |
| 173 | 3.185035 | -3.640525 | 0.274364 | 0.8345857E-01 | 0.3323503E+00 | 0.3333282E+00 | 0.3304725E+01 | 0.2036194E-02 | 0.1011553E+00 | -0.1192230E+00 | -0.1806774E-01 |
| 175 | 5.916385 | -2.481576 | 2.035405 | 0.1617523E+00 | 0.6398532E+00 | 0.1434470E+01 | 0.5171504E+01 | 0.3027446E-01 | 0.2445173E+00 | -0.3290714E+00 | -0.8455404E-01 |
| 176 | 8.158396 | -4.572241 | 2.898743 | 0.2144529E+00 | 0.7918097E+00 | 0.2445099E+01 | 0.6686707E+01 | 0.5671999E-03 | 0.3525766E+00 | -0.5072008E+00 | -0.1546242E+00 |
| 177 | -7.355405 | -0.092939 | -0.251203 | 0.1553719E+00 | 0.6233180E+00 | 0.1332920E+01 | 0.4964295E+01 | 0.3346059E-01 | 0.2328170E+00 | -0.3098044E+00 | -0.7698744E-01 |
| 178 | -6.978445 | -0.628612 | 1.119671 | 0.1483580E+00 | 0.5853660E+00 | 0.1188090E+01 | 0.4894448E+01 | 0.2705352E-01 | 0.2169378E+00 | -0.2875341E+00 | -0.7059631E-01 |
| 179 | -5.843161 | -0.290769 | -0.584136 | 0.8211664E-01 | 0.3324614E+00 | 0.3295675E+00 | 0.3215565E+01 | 0.2962662E-01 | 0.9995402E-01 | -0.1167927E+00 | -0.1683868E-01 |
| 180 | 1.519817 | -0.465547 | 2.479008 | 0.3336752E+00 | -0.1717907E+01 | 0.6266454E+01 | -0.6439026E+01 | 0.5572667E-02 | 0.1745841E+00 | -0.7786450E+00 | -0.6040609E+00 |
| 181 | 4.189956 | 0.203668 | 2.275284 | 0.1074304E+00 | 0.4686155E+00 | 0.6484244E+00 | 0.3570058E+01 | 0.6698172E-01 | 0.1478103E+00 | -0.1784667E+00 | -0.3065639E-01 |
| 182 | 6.152563 | -3.188103 | -0.512395 | 0.1039776E+00 | 0.4256602E+00 | 0.5655227E+00 | 0.3722059E+01 | 0.2973695E-01 | 0.1369572E+00 | -0.1674994E+00 | -0.3054216E-01 |
| 183 | -5.684608 | -3.473827 | 1.356092 | 0.1642723E+00 | 0.6439409E+00 | 0.1467219E+01 | 0.5272796E+01 | 0.3567352E-01 | 0.2487972E+00 | -0.3366092E+00 | -0.8781198E-01 |
| 184 | -4.867000 | -2.341870 | 0.792320 | 0.5888058E-01 | 0.2430451E+00 | 0.1632307E+00 | 0.2526658E+01 | 0.6264520E-01 | 0.6609467E-01 | -0.7142807E-01 | -0.5333402E-02 |
| 185 | 7.171745 | -5.580228 | 2.140499 | 0.1311320E+00 | 0.5298798E+00 | 0.9308726E+00 | 0.4401667E+01 | 0.5387531E-02 | 0.1854947E+00 | -0.2385195E+00 | -0.5302477E-01 |
| 186 | -4.603277 | -3.066580 | -0.373973 | 0.9055973E-01 | 0.3616545E+00 | 0.4029351E+00 | 0.3479721E+01 | 0.3007176E-01 | 0.1127115E+00 | -0.1350093E+00 | -0.2229782E-01 |
| 187 | -2.558461 | -1.407192 | -0.378443 | 0.8174571E-01 | 0.3376440E+00 | 0.3514303E+00 | 0.3142406E+01 | 0.9840399E-01 | 0.1004830E+00 | -0.1165549E+00 | -0.1607195E-01 |
| 188 | -2.864839 | -0.647574 | -1.724916 | 0.2249838E+00 | 0.8583830E+00 | 0.2788641E+01 | 0.6681144E+01 | 0.4173597E-02 | 0.3820214E+00 | -0.5494469E+00 | -0.1674256E+00 |
| 189 | 0.138797 | -4.862115 | -0.391966 | 0.4988474E-01 | 0.1286160E+00 | 0.1058663E+00 | 0.3621854E+01 | 0.1586262E-01 | 0.4084552E-01 | -0.4953704E-01 | -0.8691517E-02 |
| 190 | 2.042261 | -1.807322 | 2.496543 | 0.1112456E+00 | 0.4495586E+00 | 0.6722621E+00 | 0.3944254E+01 | 0.1315474E+00 | 0.1488087E+00 | -0.1852277E+00 | -0.3641901E-01 |
| 191 | 4.060687 | -2.483982 | 1.045749 | 0.8021271E-01 | 0.3211927E+00 | 0.3054040E+00 | 0.3200758E+01 | 0.8240860E-02 | 0.9636796E-01 | -0.1124377E+00 | -0.1606978E-01 |
| 195 | 7.571524 | -4.367763 | 1.419071 | 0.1272188E+00 | 0.5138545E+00 | 0.8693360E+00 | 0.4315438E+01 | 0.8425048E-02 | 0.1780386E+00 | -0.2276135E+00 | -0.4957494E-01 |
| 196 | -2.391524 | 1.207042 | -0.177086 | 0.3381003E+00 | -0.1708252E+01 | 0.6296663E+01 | -0.6619176E+01 | 0.1766488E-02 | 0.1864255E+00 | -0.7999140E+00 | -0.6134885E+00 |
| 197 | 0.196406 | -3.978502 | 3.610799 | 0.4382138E-01 | 0.1164473E+00 | 0.7751687E-01 | 0.3223250E+01 | 0.4280369E-01 | 0.3504699E-01 | -0.4098216E-01 | -0.5935170E-02 |
| 198 | 5.925452 | -6.530637 | -0.006109 | 0.1272904E+00 | 0.5140556E+00 | 0.8702857E+00 | 0.4317801E+01 | 0.8052952E-02 | 0.1781588E+00 | -0.2278038E+00 | -0.4964493E-01 |
| 199 | -2.444903 | -3.814540 | 1.250883 | 0.1399976E+00 | 0.5900147E+00 | 0.1132699E+01 | 0.4408437E+01 | 0.2136863E-01 | 0.2067125E+00 | -0.2659214E+00 | -0.5920888E-01 |
| 200 | 3.489335 | -5.682255 | -0.074353 | 0.1634533E+00 | 0.6437710E+00 | 0.1463046E+01 | 0.5230438E+01 | 0.3677386E-01 | 0.2475954E+00 | -0.3342480E+00 | -0.8665260E-01 |
| 201 | 4.256323 | -6.040063 | 2.857968 | 0.1498761E+00 | 0.6019169E+00 | 0.1229923E+01 | 0.4841324E+01 | 0.2525914E-01 | 0.2217393E+00 | -0.2929993E+00 | -0.7126005E-01 |
| 202 | 4.905200 | 2.706788 | 1.809945 | 0.3380767E+00 | -0.1677572E+01 | 0.6239999E+01 | -0.6739441E+01 | 0.1839540E-02 | 0.1914838E+00 | -0.8023607E+00 | -0.6108769E+00 |
| 203 | -8.194925 | -3.782383 | 1.075415 | 0.1253768E+00 | 0.5060038E+00 | 0.8410917E+00 | 0.4277154E+01 | 0.6472120E-02 | 0.1745113E+00 | -0.2225216E+00 | -0.4801035E-01 |
| 204 | 2.591854 | -2.760648 | 1.399505 | 0.1180678E+00 | 0.4551860E+00 | 0.7019867E+00 | 0.4301732E+01 | 0.1172307E-01 | 0.1574513E+00 | -0.2011062E+00 | -0.4365484E-01 |
| 205 | 3.894253 | -4.437825 | -0.827945 | 0.1651665E+00 | 0.6535523E+00 | 0.1495210E+01 | 0.5242473E+01 | 0.2923618E-01 | 0.2516850E+00 | -0.3399819E+00 | -0.8829691E-01 |
| 206 | 3.976660 | -3.995835 | 3.171009 | 0.8655004E-01 | 0.3496918E+00 | 0.3673953E+00 | 0.3337130E+01 | 0.4417684E-02 | 0.1069056E+00 | -0.1263882E+00 | -0.1948264E-01 |
| 207 | 2.838065 | 0.005156 | 2.738488 | 0.5093698E-01 | 0.2171657E+00 | 0.1227946E+00 | 0.2220976E+01 | 0.3601493E-01 | 0.5629095E-01 | -0.5829047E-01 | -0.1999519E-02 |
| 208 | 4.906784 | -6.917373 | 1.727479 | 0.1122710E+00 | 0.4555953E+00 | 0.6637942E+00 | 0.3951969E+01 | 0.3089981E-01 | 0.1509533E+00 | -0.1880078E+00 | -0.3705449E-01 |
| 209 | -1.251969 | -4.115687 | 2.154616 | 0.1461158E+00 | 0.5602483E+00 | 0.1146746E+01 | 0.4985719E+01 | 0.1205450E+00 | 0.2097597E+00 | -0.2794574E+00 | -0.6969767E-01 |
| 210 | 0.833232 | -4.800105 | -0.691140 | 0.2991900E+00 | -0.1506274E+01 | 0.4998468E+01 | -0.6122858E+01 | 0.2426536E-02 | 0.1332336E+00 | -0.6430358E+00 | -0.5098022E+00 |
| 211 | 3.551548 | -5.224728 | 4.043045 | 0.2001723E+00 | 0.7679850E+00 | 0.2174029E+01 | 0.6146114E+01 | 0.1318664E-01 | 0.3246693E+00 | -0.4573423E+00 | -0.1326730E+00 |
| 212 | 5.713618 | -4.333605 | 0.190639 | 0.3760918E-01 | 0.1486541E+00 | 0.4953972E-01 | 0.1957009E+01 | 0.1440205E-01 | 0.3689724E-01 | -0.3663096E-01 | 0.2662827E-03 |
| 213 | -1.634239 | -2.797507 | 0.644490 | 0.8638195E-01 | 0.3539462E+00 | 0.3883869E+00 | 0.3286353E+01 | 0.1514454E+00 | 0.1074574E+00 | -0.1264282E+00 | -0.1897083E-01 |
| 214 | 2.226681 | -3.880377 | 2.059076 | 0.1179037E+00 | 0.4458263E+00 | 0.6925848E+00 | 0.4381872E+01 | 0.1663505E-01 | 0.1557024E+00 | -0.1999483E+00 | -0.4424588E-01 |
| 215 | -9.778789 | -1.344056 | -1.909952 | 0.2135025E+00 | 0.7838861E+00 | 0.2410189E+01 | 0.6704481E+01 | 0.7663918E-03 | 0.3496289E+00 | -0.5032863E+00 | -0.1536574E+00 |
| 216 | -6.560055 | -4.921243 | -0.687788 | 0.8956870E-01 | 0.3717907E+00 | 0.4107023E+00 | 0.3323342E+01 | 0.4558333E-01 | 0.1134479E+00 | -0.1339482E+00 | -0.2050026E-01 |
| 217 | 1.648762 | -4.069167 | 4.317876 | 0.3044082E+00 | -0.1507480E+01 | 0.5065705E+01 | -0.6296835E+01 | 0.2954792E-02 | 0.1442680E+00 | -0.6654060E+00 | -0.5211380E+00 |
| 218 | -6.891376 | -4.381392 | -1.966824 | 0.1120612E+00 | 0.4532483E+00 | 0.6581014E+00 | 0.3960068E+01 | 0.2890879E-01 | 0.1503287E+00 | -0.1873452E+00 | -0.3701657E-01 |
| 219 | 5.598152 | -7.943211 | 0.681165 | 0.2139107E+00 | 0.7921541E+00 | 0.2437313E+01 | 0.6655660E+01 | 0.7931249E-03 | 0.3517052E+00 | -0.5053719E+00 | -0.1536667E+00 |
| 220 | -1.128449 | -4.397153 | 0.577681 | 0.2149604E+00 | 0.7737731E+00 | 0.2422982E+01 | 0.6869582E+01 | 0.1508083E-01 | 0.3504413E+00 | -0.5074393E+00 | -0.1569980E+00 |
| 221 | 3.571359 | 0.958265 | 3.735962 | 0.2077001E+00 | 0.7663217E+00 | 0.2280744E+01 | 0.6550330E+01 | 0.1860626E-01 | 0.3368728E+00 | -0.4821651E+00 | -0.1452924E+00 |
| 222 | 6.368215 | -5.214251 | -0.798913 | 0.1325447E+00 | 0.5334703E+00 | 0.9479686E+00 | 0.4450822E+01 | 0.2139178E-02 | 0.1878443E+00 | -0.2423209E+00 | -0.5447669E-01 |
| 223 | -0.493643 | -4.263516 | 3.351628 | 0.3061579E+00 | -0.1520652E+01 | 0.5143933E+01 | -0.6302207E+01 | 0.1380732E-02 | 0.1458690E+00 | -0.6719008E+00 | -0.5260318E+00 |
| 224 | -4.449240 | -1.103710 | 1.686258 | 0.3371333E+00 | -0.1731852E+01 | 0.6506928E+01 | -0.6497883E+01 | 0.1296333E-02 | 0.1802485E+00 | -0.7934599E+00 | -0.6132114E+00 |
| 225 | -1.209732 | -1.521509 | 0.183780 | 0.3364456E+00 | -0.1739003E+01 | 0.6425327E+01 | -0.6449175E+01 | 0.9967777E-02 | 0.1774635E+00 | -0.7896778E+00 | -0.6122144E+00 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 188 | 1 | 16 | 1.768236 | 1.768246 | 22 |
| 2 | 205 | 2 | 11 | 1.886175 | 1.886410 | 24 |
| 3 | 144 | 2 | 37 | 2.083382 | 2.083618 | 25 |
| 4 | 139 | 3 | 20 | 1.923061 | 1.923290 | 23 |
| 5 | 125 | 3 | 35 | 2.025744 | 2.026026 | 24 |
| 6 | 211 | 4 | 12 | 1.813693 | 1.813728 | 23 |
| 7 | 99 | 4 | 13 | 1.735708 | 1.743209 | 26 |
| 8 | 189 | 5 | 29 | 1.651208 | 1.651642 | 23 |
| 9 | 220 | 5 | 38 | 1.787388 | 1.787453 | 22 |
| 10 | 162 | 6 | 25 | 1.973758 | 1.974032 | 26 |
| 11 | 185 | 6 | 42 | 1.973456 | 1.973730 | 24 |
| 12 | 217 | 7 | 13 | 1.010490 | 1.010515 | 16 |
| 13 | 157 | 7 | 14 | 1.986795 | 1.987684 | 23 |
| 14 | 197 | 7 | 73 | 1.727911 | 1.730840 | 23 |
| 15 | 150 | 8 | 37 | 1.788898 | 1.788904 | 25 |
| 16 | 219 | 9 | 25 | 1.788100 | 1.788104 | 22 |
| 17 | 201 | 10 | 12 | 1.922042 | 1.922258 | 23 |
| 18 | 208 | 10 | 25 | 2.035363 | 2.035620 | 24 |
| 19 | 93 | 11 | 41 | 1.912012 | 1.913764 | 24 |
| 20 | 173 | 11 | 43 | 2.165020 | 2.165255 | 25 |
| 21 | 200 | 11 | 46 | 1.890112 | 1.890350 | 23 |
| 22 | 95 | 11 | 52 | 2.136244 | 2.136533 | 25 |
| 23 | 109 | 11 | 71 | 2.214283 | 2.214332 | 25 |
| 24 | 105 | 12 | 15 | 1.917879 | 1.918096 | 25 |
| 25 | 96 | 12 | 52 | 2.191895 | 2.192140 | 25 |
| 26 | 206 | 12 | 69 | 2.146368 | 2.146693 | 27 |
| 27 | 103 | 12 | 71 | 2.346411 | 2.346505 | 27 |
| 28 | 204 | 14 | 43 | 2.030352 | 2.030471 | 24 |
| 29 | 214 | 14 | 52 | 2.032250 | 2.032318 | 25 |
| 30 | 190 | 14 | 59 | 2.042399 | 2.042818 | 24 |
| 31 | 158 | 14 | 61 | 1.909661 | 1.909837 | 24 |
| 32 | 171 | 14 | 69 | 2.066308 | 2.066337 | 25 |
| 33 | 106 | 15 | 42 | 2.040068 | 2.040341 | 25 |
| 34 | 153 | 16 | 18 | 2.060253 | 2.060388 | 26 |
| 35 | 154 | 16 | 48 | 2.363697 | 2.365286 | 27 |
| 36 | 155 | 16 | 49 | 2.002963 | 2.003137 | 23 |
| 37 | 141 | 16 | 60 | 1.975197 | 1.976098 | 26 |
| 38 | 187 | 16 | 70 | 2.158121 | 2.158309 | 25 |
| 39 | 124 | 17 | 27 | 1.785823 | 1.785827 | 23 |
| 40 | 140 | 17 | 44 | 2.416750 | 2.416790 | 27 |
| 41 | 169 | 17 | 48 | 2.238785 | 2.239474 | 25 |
| 42 | 179 | 17 | 49 | 2.164621 | 2.165073 | 25 |
| 43 | 177 | 17 | 58 | 1.906583 | 1.906791 | 23 |
| 44 | 178 | 17 | 63 | 1.927128 | 1.927348 | 23 |
| 45 | 127 | 18 | 20 | 2.173782 | 2.174030 | 25 |
| 46 | 186 | 18 | 26 | 2.131429 | 2.131771 | 25 |
| 47 | 115 | 19 | 33 | 1.791710 | 1.791715 | 23 |
| 48 | 83 | 20 | 44 | 2.366290 | 2.366336 | 27 |
| 49 | 87 | 20 | 49 | 2.238053 | 2.238256 | 25 |
| 50 | 167 | 20 | 57 | 1.922281 | 1.922483 | 23 |
| 51 | 85 | 20 | 64 | 1.788324 | 1.788331 | 23 |
| 52 | 134 | 21 | 24 | 1.899181 | 1.899401 | 23 |
| 53 | 182 | 21 | 37 | 2.064381 | 2.064608 | 24 |
| 54 | 198 | 22 | 25 | 1.985965 | 1.986248 | 25 |
| 55 | 222 | 22 | 37 | 1.970094 | 1.970353 | 23 |
| 56 | 196 | 23 | 60 | 0.976552 | 0.976685 | 17 |
| 57 | 175 | 24 | 28 | 1.893649 | 1.893879 | 25 |
| 58 | 191 | 24 | 43 | 2.179794 | 2.180075 | 25 |
| 59 | 133 | 24 | 62 | 1.883152 | 1.883341 | 23 |
| 60 | 172 | 24 | 69 | 2.134021 | 2.134312 | 25 |
| 61 | 146 | 24 | 71 | 2.227068 | 2.227106 | 25 |
| 62 | 160 | 25 | 46 | 2.063642 | 2.063870 | 24 |
| 63 | 161 | 25 | 71 | 2.584942 | 2.584977 | 29 |
| 64 | 183 | 26 | 32 | 1.890201 | 1.890403 | 24 |
| 65 | 168 | 26 | 44 | 2.083522 | 2.083590 | 25 |
| 66 | 184 | 26 | 48 | 2.302165 | 2.303135 | 27 |
| 67 | 129 | 26 | 51 | 1.947049 | 1.947188 | 25 |
| 68 | 165 | 26 | 56 | 1.862648 | 1.862777 | 22 |
| 69 | 152 | 28 | 42 | 2.061562 | 2.061797 | 24 |
| 70 | 210 | 29 | 41 | 1.012029 | 1.012135 | 20 |
| 71 | 215 | 30 | 35 | 1.789017 | 1.789021 | 22 |
| 72 | 151 | 31 | 37 | 1.968281 | 1.968550 | 25 |
| 73 | 195 | 31 | 42 | 1.985991 | 1.986272 | 23 |
| 74 | 81 | 32 | 33 | 2.087168 | 2.087407 | 27 |
| 75 | 203 | 33 | 40 | 1.992436 | 1.992723 | 23 |
| 76 | 116 | 33 | 44 | 2.490969 | 2.491021 | 29 |
| 77 | 118 | 33 | 54 | 1.972948 | 1.973205 | 25 |
| 78 | 121 | 33 | 63 | 2.033245 | 2.033555 | 26 |
| 79 | 143 | 34 | 47 | 1.990348 | 1.991560 | 25 |
| 80 | 166 | 34 | 50 | 1.815624 | 1.815676 | 22 |
| 81 | 207 | 34 | 59 | 2.341951 | 2.342298 | 27 |
| 82 | 181 | 34 | 62 | 2.038682 | 2.038777 | 25 |
| 83 | 221 | 34 | 68 | 1.800074 | 1.800128 | 23 |
| 84 | 122 | 35 | 44 | 2.679326 | 2.679336 | 29 |
| 85 | 163 | 35 | 54 | 1.979374 | 1.979655 | 25 |
| 86 | 164 | 35 | 58 | 2.042331 | 2.042627 | 24 |
| 87 | 113 | 35 | 65 | 1.988777 | 1.989062 | 23 |
| 88 | 180 | 36 | 59 | 0.981235 | 0.981371 | 17 |
| 89 | 212 | 37 | 71 | 2.514065 | 2.514091 | 29 |
| 90 | 199 | 38 | 51 | 1.939624 | 1.939773 | 23 |
| 91 | 209 | 38 | 55 | 1.936605 | 1.937637 | 25 |
| 92 | 132 | 38 | 61 | 2.008604 | 2.008737 | 25 |
| 93 | 213 | 38 | 70 | 2.138013 | 2.138166 | 27 |
| 94 | 136 | 39 | 40 | 1.971631 | 1.971901 | 23 |
| 95 | 78 | 39 | 44 | 2.564131 | 2.564266 | 29 |
| 96 | 216 | 39 | 56 | 2.120912 | 2.121215 | 25 |
| 97 | 218 | 39 | 57 | 2.036969 | 2.037278 | 24 |
| 98 | 137 | 39 | 65 | 1.957041 | 1.957271 | 23 |
| 99 | 135 | 39 | 66 | 1.789949 | 1.789957 | 22 |
| 100 | 176 | 42 | 45 | 1.787208 | 1.787212 | 23 |
| 101 | 149 | 42 | 71 | 2.608812 | 2.608845 | 29 |
| 102 | 202 | 47 | 53 | 0.976016 | 0.976128 | 17 |
| 103 | 224 | 48 | 72 | 0.976605 | 0.976617 | 16 |
| 104 | 223 | 55 | 73 | 1.006958 | 1.007008 | 16 |
| 105 | 225 | 67 | 70 | 0.979429 | 0.979474 | 16 |
Timing
| Factor | |
|---|---|
| Cpu | 71393.29 |
| System | 821.66 |
| Elapsed | 73451.96 |
Report data
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