GENERAL INFO
| Title: | /PTaW P01Ta01W08O34-2H-iso-35280 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/116078 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2O34PTaW8 |
| 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: | -8 |
| Multiplicity: | 1 |
Solvation input
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 1.93000 | Å |
| Dielectric Constant (EPSL) | 78.39000 | |
| COSMO equation is solved iteratively- | conjugate-gradient | |
| Maximun of Iterations for Charges (NCIX) | 1000 | |
| Criterion for Charge convergence (CCNV) | 1.0E-08 | |
| Geometry-dependent empirical factor | 0.00000 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.35 |
| System | 0.03 |
| Elapsed | 0.40 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.59 |
| System | 0.03 |
| Elapsed | 0.66 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.32 |
| System | 0.04 |
| Elapsed | 1.41 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.46 |
| System | 0.02 |
| Elapsed | 0.52 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.34 |
| System | 0.03 |
| Elapsed | 1.42 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -321.5978 | eV |
| Kinetic Energy | 353.7814 | eV |
| Coulomb (Steric+OrbInt) Energy | 9.6667 | eV |
| XC Energy | -369.1578 | eV |
| Solvation | -79.7617 | eV |
| Total Bonding Energy | -407.0692 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000053626 |
| Orthogonalized Fragments: | 0.00040890255813 |
| SCF: | 0.00029775862970 |
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 |
|---|---|---|---|
| -22.11617450 | -2.26929073 | -3.81590387 | 22.55739296 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 87.08713740 | 26.56001074 | 3.96288781 | -43.99540112 | -11.45208164 | -43.09173628 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 3.667246 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 48.971 | 40.967 | 199.638 | 289.576 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 116.270 | 118.047 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 185.645 | 191.607 | |
| G (kJ.mol-1 // kcal.mol-1) | -39141 // -9354.9 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| W | 0.420014 | -3.042895 | -1.845267 |
| W | 3.025120 | -0.656876 | 1.908717 |
| W | -0.021540 | -0.097953 | -3.620097 |
| W | 2.461771 | 2.559440 | 0.041871 |
| W | -0.018688 | -0.088474 | 3.633966 |
| W | 0.422258 | -3.054881 | 1.877871 |
| W | 3.000194 | -0.611675 | -1.900166 |
| W | -0.486195 | 3.109734 | -1.748550 |
| O | -0.048303 | 0.129385 | -5.368223 |
| O | 3.879350 | 3.598697 | -0.016229 |
| O | -0.007889 | 0.099699 | 5.389876 |
| O | 0.549032 | -0.715943 | -1.279741 |
| O | -1.650630 | -0.306913 | 0.029540 |
| O | 0.231656 | 1.471351 | 0.006282 |
| O | 0.569530 | -0.711411 | 1.294788 |
| O | -1.312093 | -3.201740 | 1.610847 |
| O | 0.128295 | 1.740016 | -2.983102 |
| O | -1.754253 | -0.200646 | 3.235664 |
| O | 2.868808 | 1.296156 | -1.317254 |
| O | -2.178901 | 2.143640 | -1.825115 |
| O | 3.311722 | -0.890752 | -0.000764 |
| O | -2.309021 | 2.147182 | 1.851209 |
| O | 0.910712 | -3.271037 | 0.005942 |
| O | 0.122567 | 1.722412 | 3.037740 |
| O | -1.317499 | -3.186630 | -1.594755 |
| O | 2.946504 | 1.302425 | 1.336731 |
| O | -1.761440 | -0.118722 | -3.178600 |
| O | 2.045643 | -0.076635 | -3.437561 |
| O | -0.823882 | 4.447891 | -2.833605 |
| O | 1.346301 | 3.494435 | -1.341291 |
| O | 0.261550 | -2.041288 | 3.528922 |
| O | 2.474095 | -2.378341 | -2.086691 |
| O | -1.040209 | 3.847807 | -0.084217 |
| O | 2.506999 | -2.417381 | 2.074962 |
| O | 0.843213 | -4.647655 | 2.520219 |
| O | 2.083833 | -0.100692 | 3.428778 |
| O | 0.213558 | -2.020516 | -3.524880 |
| O | 1.371162 | 3.515043 | 1.298028 |
| O | 0.840066 | -4.626519 | -2.510062 |
| O | 4.652075 | -0.642613 | -2.508983 |
| O | -0.904488 | 4.512523 | 2.765868 |
| O | 4.682948 | -0.694642 | 2.501256 |
| Ta | -0.558098 | 3.080450 | 1.740150 |
| P | -0.174631 | -0.079113 | 0.012045 |
| H | -2.203037 | 1.187121 | 2.085446 |
| H | -2.086380 | 1.217436 | -2.211567 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 46 |
| 3,-1 | 67 |
| 3,+1 | 31 |
| 3,+3 | 9 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 0.420014 | -3.042895 | -1.845267 | 0.4361415E+07 |
| 2 | 3.025120 | -0.656876 | 1.908717 | 0.4361415E+07 |
| 3 | -0.021540 | -0.097953 | -3.620097 | 0.4361415E+07 |
| 4 | 2.461771 | 2.559440 | 0.041871 | 0.4361415E+07 |
| 5 | -0.018688 | -0.088474 | 3.633966 | 0.4361415E+07 |
| 6 | 0.422258 | -3.054881 | 1.877871 | 0.4361415E+07 |
| 7 | 3.000194 | -0.611675 | -1.900166 | 0.4361415E+07 |
| 8 | -0.486195 | 3.109734 | -1.748550 | 0.4361415E+07 |
| 9 | -0.048303 | 0.129385 | -5.368223 | 0.3192001E+03 |
| 10 | 3.879350 | 3.598697 | -0.016229 | 0.3192141E+03 |
| 11 | -0.007889 | 0.099699 | 5.389876 | 0.3191867E+03 |
| 12 | 0.549032 | -0.715943 | -1.279741 | 0.3187944E+03 |
| 13 | -1.650630 | -0.306913 | 0.029540 | 0.3189474E+03 |
| 14 | 0.231656 | 1.471351 | 0.006282 | 0.3187745E+03 |
| 15 | 0.569530 | -0.711411 | 1.294788 | 0.3188035E+03 |
| 16 | -1.312093 | -3.201740 | 1.610847 | 0.3192435E+03 |
| 17 | 0.128295 | 1.740016 | -2.983102 | 0.3188460E+03 |
| 18 | -1.754253 | -0.200646 | 3.235664 | 0.3191872E+03 |
| 19 | 2.868808 | 1.296156 | -1.317254 | 0.3188786E+03 |
| 20 | -2.178901 | 2.143640 | -1.825115 | 0.3187077E+03 |
| 21 | 3.311722 | -0.890752 | -0.000764 | 0.3188451E+03 |
| 22 | -2.309021 | 2.147182 | 1.851209 | 0.3186421E+03 |
| 23 | 0.910712 | -3.271037 | 0.005942 | 0.3188097E+03 |
| 24 | 0.122567 | 1.722412 | 3.037740 | 0.3188272E+03 |
| 25 | -1.317499 | -3.186630 | -1.594755 | 0.3192446E+03 |
| 26 | 2.946504 | 1.302425 | 1.336731 | 0.3188964E+03 |
| 27 | -1.761440 | -0.118722 | -3.178600 | 0.3191631E+03 |
| 28 | 2.045643 | -0.076635 | -3.437561 | 0.3189447E+03 |
| 29 | -0.823882 | 4.447891 | -2.833605 | 0.3192244E+03 |
| 30 | 1.346301 | 3.494435 | -1.341291 | 0.3189282E+03 |
| 31 | 0.261550 | -2.041288 | 3.528922 | 0.3188805E+03 |
| 32 | 2.474095 | -2.378341 | -2.086691 | 0.3189956E+03 |
| 33 | -1.040209 | 3.847807 | -0.084217 | 0.3189008E+03 |
| 34 | 2.506999 | -2.417381 | 2.074962 | 0.3190056E+03 |
| 35 | 0.843213 | -4.647655 | 2.520219 | 0.3191831E+03 |
| 36 | 2.083833 | -0.100692 | 3.428778 | 0.3189592E+03 |
| 37 | 0.213558 | -2.020516 | -3.524880 | 0.3188854E+03 |
| 38 | 1.371162 | 3.515043 | 1.298028 | 0.3189062E+03 |
| 39 | 0.840066 | -4.626519 | -2.510062 | 0.3191851E+03 |
| 40 | 4.652075 | -0.642613 | -2.508983 | 0.3192031E+03 |
| 41 | -0.904488 | 4.512523 | 2.765868 | 0.3191008E+03 |
| 42 | 4.682948 | -0.694642 | 2.501256 | 0.3192037E+03 |
| 43 | -0.558098 | 3.080450 | 1.740150 | 0.3882647E+07 |
| 44 | -0.174631 | -0.079113 | 0.012045 | 0.2439639E+04 |
| 45 | -2.203037 | 1.187121 | 2.085446 | 0.4462360E+00 |
| 46 | -2.086380 | 1.217436 | -2.211567 | 0.4319048E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 47 | -1.904930 | 0.784443 | 1.078272 | 0.8611228E-02 | 0.3226922E-01 | 0.1852312E-02 | 0.7725618E+00 | 0.3664188E+00 | 0.6416952E-02 | -0.4766599E-02 | 0.1650353E-02 |
| 50 | -1.817806 | 0.867950 | -0.987634 | 0.7824588E-02 | 0.3012550E-01 | 0.1504462E-02 | 0.7054205E+00 | 0.2182754E+00 | 0.5906380E-02 | -0.4281387E-02 | 0.1624994E-02 |
| 57 | -0.955743 | -0.106473 | -3.376419 | 0.2098511E+00 | 0.8148017E+00 | 0.2432798E+01 | 0.6267294E+01 | 0.1953760E-01 | 0.3485754E+00 | -0.4934503E+00 | -0.1448749E+00 |
| 58 | -1.574855 | -0.107669 | -1.584749 | 0.6451629E-02 | 0.2392159E-01 | 0.8604366E-03 | 0.6440785E+00 | 0.4985082E+00 | 0.4628906E-02 | -0.3277414E-02 | 0.1351492E-02 |
| 60 | -0.778630 | -0.172493 | 0.019039 | 0.2308946E+00 | 0.1081415E+01 | 0.3777261E+01 | 0.5537459E+01 | 0.3285384E-02 | 0.4297478E+00 | -0.5891420E+00 | -0.1593942E+00 |
| 61 | -0.952095 | -0.148697 | 3.414524 | 0.2156555E+00 | 0.8341055E+00 | 0.2572246E+01 | 0.6407072E+01 | 0.1345279E-01 | 0.3616915E+00 | -0.5148566E+00 | -0.1531651E+00 |
| 63 | 0.490159 | 3.298402 | -1.521167 | 0.1522909E+00 | 0.6146099E+00 | 0.1265190E+01 | 0.4869340E+01 | 0.4884536E-01 | 0.2271327E+00 | -0.3006129E+00 | -0.7348020E-01 |
| 65 | 0.462300 | 3.298985 | 1.498442 | 0.1138406E+00 | 0.4778313E+00 | 0.7180297E+00 | 0.3856270E+01 | 0.1173036E-01 | 0.1564155E+00 | -0.1933732E+00 | -0.3695767E-01 |
| 69 | 0.484688 | -1.851035 | 1.554315 | 0.4545923E-01 | 0.1692042E+00 | 0.7475494E-01 | 0.2358154E+01 | 0.2738242E-01 | 0.4482609E-01 | -0.4735114E-01 | -0.2525050E-02 |
| 70 | 0.339628 | -2.499954 | 2.744347 | 0.1426355E+00 | 0.5534375E+00 | 0.1067345E+01 | 0.4848311E+01 | 0.3709200E-01 | 0.2040411E+00 | -0.2697229E+00 | -0.6568177E-01 |
| 71 | 0.314111 | -2.484557 | -2.724453 | 0.1310568E+00 | 0.5106077E+00 | 0.8902990E+00 | 0.4563434E+01 | 0.3135846E-01 | 0.1821898E+00 | -0.2367277E+00 | -0.5453788E-01 |
| 72 | 0.472982 | -1.846303 | -1.530671 | 0.4769927E-01 | 0.1789456E+00 | 0.8470068E-01 | 0.2415897E+01 | 0.2210984E-01 | 0.4783735E-01 | -0.5093830E-01 | -0.3100953E-02 |
| 76 | 0.650370 | -3.913672 | 2.225000 | 0.2249367E+00 | 0.8301918E+00 | 0.2720810E+01 | 0.6905606E+01 | 0.1769607E-01 | 0.3772394E+00 | -0.5469308E+00 | -0.1696914E+00 |
| 77 | 1.492918 | -2.677461 | -1.966095 | 0.8109389E-01 | 0.3250620E+00 | 0.3099162E+00 | 0.3220775E+01 | 0.9721943E-02 | 0.9780000E-01 | -0.1143345E+00 | -0.1653449E-01 |
| 78 | 1.510726 | -2.703710 | 1.975071 | 0.7770527E-01 | 0.3112668E+00 | 0.2812977E+00 | 0.3132549E+01 | 0.7464544E-02 | 0.9250523E-01 | -0.1071938E+00 | -0.1468853E-01 |
| 79 | 2.669340 | 1.874331 | -0.675403 | 0.1559687E+00 | 0.6521602E+00 | 0.1382061E+01 | 0.4775159E+01 | 0.1749353E-01 | 0.2384504E+00 | -0.3138607E+00 | -0.7541033E-01 |
| 81 | 2.712353 | 1.875592 | 0.725484 | 0.1688058E+00 | 0.6998408E+00 | 0.1629197E+01 | 0.5076834E+01 | 0.2662656E-01 | 0.2646808E+00 | -0.3544013E+00 | -0.8972057E-01 |
| 82 | 1.867360 | 3.056782 | 0.706721 | 0.1526536E+00 | 0.6007025E+00 | 0.1242327E+01 | 0.5001865E+01 | 0.2327242E-01 | 0.2253101E+00 | -0.3004446E+00 | -0.7513450E-01 |
| 83 | 2.920301 | 0.394362 | -1.579842 | 0.1209958E+00 | 0.5039746E+00 | 0.7928694E+00 | 0.4047206E+01 | 0.1654035E-01 | 0.1689828E+00 | -0.2119720E+00 | -0.4298915E-01 |
| 85 | 2.974392 | 0.373622 | 1.595188 | 0.1083380E+00 | 0.4524768E+00 | 0.6238609E+00 | 0.3749597E+01 | 0.1135289E-01 | 0.1461047E+00 | -0.1790902E+00 | -0.3298551E-01 |
| 86 | 3.891427 | -0.628755 | -2.229232 | 0.2293534E+00 | 0.8349614E+00 | 0.2803910E+01 | 0.7092328E+01 | 0.6239507E-03 | 0.3859027E+00 | -0.5630651E+00 | -0.1771624E+00 |
| 87 | 3.919549 | -0.677615 | 2.229001 | 0.2292194E+00 | 0.8354529E+00 | 0.2803551E+01 | 0.7081251E+01 | 0.1702349E-02 | 0.3857443E+00 | -0.5626254E+00 | -0.1768811E+00 |
| 89 | 1.742800 | -0.653809 | -1.561895 | 0.3493423E-01 | 0.1303447E+00 | 0.3910071E-01 | 0.1973657E+01 | 0.3260166E-01 | 0.3244311E-01 | -0.3230004E-01 | 0.1430710E-03 |
| 90 | -1.965360 | 0.787124 | -2.542658 | 0.4756654E-01 | 0.1286089E+00 | 0.9406399E-01 | 0.3345889E+01 | 0.1011671E-01 | 0.3936444E-01 | -0.4657666E-01 | -0.7212218E-02 |
| 91 | -1.370304 | 2.576153 | -1.793564 | 0.1429905E+00 | 0.5425214E+00 | 0.1054550E+01 | 0.4966398E+01 | 0.1119562E+00 | 0.2026859E+00 | -0.2697415E+00 | -0.6705559E-01 |
| 92 | -1.472872 | 2.567195 | 1.800693 | 0.1287895E+00 | 0.5104432E+00 | 0.8959324E+00 | 0.4434042E+01 | 0.1095411E+00 | 0.1793791E+00 | -0.2311475E+00 | -0.5176833E-01 |
| 93 | -0.517805 | -3.117879 | -1.710905 | 0.2283318E+00 | 0.8858950E+00 | 0.2919451E+01 | 0.6635010E+01 | 0.8873908E-02 | 0.3925626E+00 | -0.5636514E+00 | -0.1710888E+00 |
| 94 | -0.513820 | -3.132125 | 1.733964 | 0.2285917E+00 | 0.8841859E+00 | 0.2919297E+01 | 0.6660452E+01 | 0.7966523E-02 | 0.3927426E+00 | -0.5644387E+00 | -0.1716961E+00 |
| 95 | -0.128323 | 2.248861 | -0.856600 | 0.3734180E-01 | 0.1376239E+00 | 0.4533500E-01 | 0.2088870E+01 | 0.2374251E-01 | 0.3491558E-01 | -0.3542520E-01 | -0.5096123E-03 |
| 96 | -0.166887 | 2.225625 | 0.860468 | 0.3741558E-01 | 0.1488781E+00 | 0.5409481E-01 | 0.1937328E+01 | 0.1811592E-01 | 0.3683075E-01 | -0.3644198E-01 | 0.3887694E-03 |
| 100 | 1.322920 | 1.975177 | 0.024147 | 0.3893476E-01 | 0.1460978E+00 | 0.5157897E-01 | 0.2109592E+01 | 0.3368025E-01 | 0.3719159E-01 | -0.3785872E-01 | -0.6671336E-03 |
| 106 | 1.471235 | 1.513982 | -2.105535 | 0.5660766E-02 | 0.2304751E-01 | 0.7316272E-03 | 0.5375859E+00 | 0.4536864E+01 | 0.4357502E-02 | -0.2953127E-02 | 0.1404375E-02 |
| 107 | 2.734104 | -1.596016 | 1.992034 | 0.1852732E+00 | 0.7152853E+00 | 0.1866037E+01 | 0.5800805E+01 | 0.4572907E-01 | 0.2920988E+00 | -0.4053763E+00 | -0.1132775E+00 |
| 108 | 2.704114 | -1.553269 | -1.993588 | 0.1806957E+00 | 0.6990225E+00 | 0.1769762E+01 | 0.5693356E+01 | 0.4446036E-01 | 0.2823281E+00 | -0.3899006E+00 | -0.1075725E+00 |
| 111 | 3.152417 | -0.749977 | -0.887014 | 0.1383053E+00 | 0.5828383E+00 | 0.1075621E+01 | 0.4373174E+01 | 0.1189564E-01 | 0.2033419E+00 | -0.2609743E+00 | -0.5763235E-01 |
| 114 | 3.164183 | -0.770272 | 0.890363 | 0.1382631E+00 | 0.5829037E+00 | 0.1073959E+01 | 0.4370456E+01 | 0.1016083E-01 | 0.2032987E+00 | -0.2608715E+00 | -0.5757280E-01 |
| 115 | 2.476244 | -0.324380 | -2.710507 | 0.1648962E+00 | 0.6468569E+00 | 0.1470584E+01 | 0.5282294E+01 | 0.3822629E-01 | 0.2501798E+00 | -0.3386454E+00 | -0.8846560E-01 |
| 116 | 3.226412 | 3.120861 | 0.010401 | 0.2305712E+00 | 0.8438502E+00 | 0.2847641E+01 | 0.7079832E+01 | 0.3070785E-02 | 0.3895716E+00 | -0.5681807E+00 | -0.1786091E+00 |
| 117 | 1.765480 | -0.671524 | 1.572950 | 0.3480296E-01 | 0.1296221E+00 | 0.3876921E-01 | 0.1972245E+01 | 0.3085141E-01 | 0.3225563E-01 | -0.3210573E-01 | 0.1499025E-03 |
| 119 | -1.592593 | -0.134145 | 1.642240 | 0.6560885E-02 | 0.2385900E-01 | 0.8659233E-03 | 0.6640972E+00 | 0.4934368E+00 | 0.4636696E-02 | -0.3308642E-02 | 0.1328055E-02 |
| 120 | 0.256850 | -0.399252 | -2.407148 | 0.3886966E-01 | 0.1440075E+00 | 0.5066552E-01 | 0.2134254E+01 | 0.1838112E-01 | 0.3680743E-01 | -0.3761300E-01 | -0.8055667E-03 |
| 121 | -0.744027 | 3.850401 | 2.290866 | 0.2097893E+00 | 0.7860554E+00 | 0.2369793E+01 | 0.6493304E+01 | 0.5668530E-02 | 0.3436799E+00 | -0.4908460E+00 | -0.1471661E+00 |
| 122 | -0.668589 | 3.832512 | -2.334121 | 0.2324957E+00 | 0.8478623E+00 | 0.2891629E+01 | 0.7144624E+01 | 0.2638298E-02 | 0.3937128E+00 | -0.5754599E+00 | -0.1817472E+00 |
| 124 | 0.119875 | -0.335682 | -0.505724 | 0.1804907E+00 | 0.5032945E+00 | 0.1422594E+01 | 0.7892518E+01 | 0.5720521E-02 | 0.2493933E+00 | -0.3729630E+00 | -0.1235697E+00 |
| 125 | 0.267414 | -0.393112 | 2.422179 | 0.3852923E-01 | 0.1418253E+00 | 0.4939472E-01 | 0.2135550E+01 | 0.2190067E-01 | 0.3625735E-01 | -0.3705837E-01 | -0.8010203E-03 |
| 126 | -0.012749 | 0.012478 | 4.581545 | 0.2262367E+00 | 0.8298339E+00 | 0.2740875E+01 | 0.6975261E+01 | 0.1131027E-01 | 0.3794851E+00 | -0.5515118E+00 | -0.1720267E+00 |
| 127 | -0.035922 | 0.024248 | -4.563589 | 0.2279577E+00 | 0.8364387E+00 | 0.2786770E+01 | 0.7008141E+01 | 0.1212268E-01 | 0.3836515E+00 | -0.5581933E+00 | -0.1745418E+00 |
| 128 | 0.054406 | 0.873119 | -3.268417 | 0.1368991E+00 | 0.5628437E+00 | 0.1029583E+01 | 0.4452047E+01 | 0.1113847E-01 | 0.1982159E+00 | -0.2557209E+00 | -0.5750497E-01 |
| 129 | 0.128713 | -0.333812 | 0.525734 | 0.1805859E+00 | 0.5010269E+00 | 0.1415931E+01 | 0.7935210E+01 | 0.3889189E-02 | 0.2491609E+00 | -0.3730651E+00 | -0.1239042E+00 |
| 130 | 0.134256 | -1.120912 | 3.558910 | 0.1313808E+00 | 0.5173700E+00 | 0.9011574E+00 | 0.4522358E+01 | 0.3169970E-01 | 0.1837172E+00 | -0.2380919E+00 | -0.5437468E-01 |
| 131 | -0.005460 | 0.544006 | 0.008923 | 0.1837669E+00 | 0.5347216E+00 | 0.1535784E+01 | 0.7654747E+01 | 0.5751406E-02 | 0.2596686E+00 | -0.3856567E+00 | -0.1259882E+00 |
| 132 | 0.054679 | 0.872021 | 3.304502 | 0.1518096E+00 | 0.6179168E+00 | 0.1273388E+01 | 0.4817797E+01 | 0.1244884E-01 | 0.2270277E+00 | -0.2995762E+00 | -0.7254849E-01 |
| 136 | 1.066701 | -0.089676 | -3.505469 | 0.1027071E+00 | 0.4148619E+00 | 0.5297448E+00 | 0.3741482E+01 | 0.8223513E-02 | 0.1338186E+00 | -0.1639217E+00 | -0.3010311E-01 |
| 138 | 1.085627 | -0.099438 | 3.508319 | 0.9372296E-01 | 0.3759907E+00 | 0.4296935E+00 | 0.3544155E+01 | 0.3543364E-02 | 0.1181888E+00 | -0.1423800E+00 | -0.2419117E-01 |
| 139 | 1.858984 | 3.040151 | -0.686657 | 0.1212912E+00 | 0.4814077E+00 | 0.7599165E+00 | 0.4254176E+01 | 0.1519133E-01 | 0.1655677E+00 | -0.2107834E+00 | -0.4521574E-01 |
| 141 | 0.107411 | -1.117365 | -3.550205 | 0.1439889E+00 | 0.5651924E+00 | 0.1098606E+01 | 0.4822794E+01 | 0.4271105E-01 | 0.2077740E+00 | -0.2742499E+00 | -0.6647589E-01 |
| 143 | 2.507705 | -0.357631 | 2.710999 | 0.1712931E+00 | 0.6693436E+00 | 0.1589243E+01 | 0.5439142E+01 | 0.4266202E-01 | 0.2632512E+00 | -0.3591665E+00 | -0.9591532E-01 |
| 144 | -2.027055 | 0.729121 | 2.511595 | 0.3137240E-01 | 0.1008904E+00 | 0.3873928E-01 | 0.2131456E+01 | 0.1891849E-01 | 0.2577520E-01 | -0.2632781E-01 | -0.5526116E-03 |
| 145 | -0.205182 | 2.350494 | 2.420901 | 0.1197710E+00 | 0.5107976E+00 | 0.8181522E+00 | 0.3926000E+01 | 0.2070380E-01 | 0.1686909E+00 | -0.2096824E+00 | -0.4099151E-01 |
| 146 | -0.807845 | 3.473116 | 0.770927 | 0.1104231E+00 | 0.4588852E+00 | 0.6675447E+00 | 0.3816592E+01 | 0.7727940E-02 | 0.1494549E+00 | -0.1841886E+00 | -0.3473364E-01 |
| 147 | -0.169927 | 2.367923 | -2.394835 | 0.1392610E+00 | 0.5785316E+00 | 0.1073240E+01 | 0.4456582E+01 | 0.1622647E-01 | 0.2038500E+00 | -0.2630671E+00 | -0.5921710E-01 |
| 148 | -0.777442 | 3.487337 | -0.853680 | 0.1581122E+00 | 0.6232046E+00 | 0.1347006E+01 | 0.5112009E+01 | 0.3022767E-01 | 0.2366103E+00 | -0.3174194E+00 | -0.8080911E-01 |
| 149 | -2.105713 | 1.425520 | -2.125164 | 0.3074050E+00 | -0.1517296E+01 | 0.5194245E+01 | -0.6359084E+01 | 0.4920348E-02 | 0.1491428E+00 | -0.6776095E+00 | -0.5284667E+00 |
| 150 | -2.226197 | 1.403812 | 2.031505 | 0.3199417E+00 | -0.1600850E+01 | 0.5625352E+01 | -0.6442394E+01 | 0.1035144E-02 | 0.1629127E+00 | -0.7260380E+00 | -0.5631252E+00 |
| 151 | 0.647707 | -3.896598 | -2.204655 | 0.2249999E+00 | 0.8326767E+00 | 0.2728293E+01 | 0.6888223E+01 | 0.1854523E-01 | 0.3777654E+00 | -0.5473616E+00 | -0.1695962E+00 |
| 152 | 0.671863 | -3.151929 | -0.856912 | 0.1439898E+00 | 0.5952778E+00 | 0.1157115E+01 | 0.4579098E+01 | 0.5955562E-02 | 0.2127894E+00 | -0.2767594E+00 | -0.6396998E-01 |
| 153 | 0.673106 | -3.157425 | 0.880113 | 0.1375251E+00 | 0.5696343E+00 | 0.1049579E+01 | 0.4432552E+01 | 0.3740303E-02 | 0.2001446E+00 | -0.2578807E+00 | -0.5773606E-01 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 48 | -1.273080 | 1.192374 | 2.634832 | 0.1221702E-01 | 0.5471646E-01 | 0.2200701E-02 | 0.8161509E+00 | -0.1359528E+01 | 0.1098011E-01 | -0.8281112E-02 | 0.2699001E-02 |
| 49 | -1.193151 | 1.225381 | -2.645284 | 0.1514961E-01 | 0.7097346E-01 | 0.3969524E-02 | 0.9005746E+00 | -0.1433271E+01 | 0.1449211E-01 | -0.1124086E-01 | 0.3251251E-02 |
| 51 | -1.230077 | -0.195183 | 1.673609 | 0.6337039E-02 | 0.2429458E-01 | 0.6151835E-03 | 0.6155280E+00 | -0.2022337E+01 | 0.4672179E-02 | -0.3270714E-02 | 0.1401465E-02 |
| 52 | -1.257089 | -0.161869 | -1.618423 | 0.6295756E-02 | 0.2440811E-01 | 0.6359610E-03 | 0.6060275E+00 | -0.2151556E+01 | 0.4684350E-02 | -0.3266674E-02 | 0.1417676E-02 |
| 53 | -1.323680 | 1.130003 | -0.875188 | 0.6848523E-02 | 0.2734199E-01 | 0.6928116E-03 | 0.6224597E+00 | -0.1662185E+01 | 0.5266135E-02 | -0.3696773E-02 | 0.1569362E-02 |
| 54 | -1.312069 | 1.169327 | 0.912978 | 0.6691542E-02 | 0.2568012E-01 | 0.5692063E-03 | 0.6376169E+00 | -0.1539390E+01 | 0.4962273E-02 | -0.3504516E-02 | 0.1457757E-02 |
| 55 | 0.143650 | 0.910742 | 1.608646 | 0.7881090E-02 | 0.3165524E-01 | 0.7583379E-03 | 0.6794299E+00 | -0.1387440E+01 | 0.6172020E-02 | -0.4430230E-02 | 0.1741790E-02 |
| 59 | 0.156477 | 0.901277 | -1.588182 | 0.7918105E-02 | 0.3276343E-01 | 0.8074926E-03 | 0.6615954E+00 | -0.1381421E+01 | 0.6363745E-02 | -0.4536631E-02 | 0.1827114E-02 |
| 64 | 0.496398 | 3.417240 | -0.001030 | 0.1191716E-01 | 0.5281671E-01 | 0.1696681E-02 | 0.8112036E+00 | -0.1183842E+01 | 0.1058800E-01 | -0.7971818E-02 | 0.2616180E-02 |
| 67 | 1.441978 | 1.652064 | -2.019935 | 0.5647793E-02 | 0.2353285E-01 | 0.6622521E-03 | 0.5244892E+00 | -0.3964364E+01 | 0.4436423E-02 | -0.2989632E-02 | 0.1446791E-02 |
| 68 | 0.562329 | -1.743381 | 0.011310 | 0.9447982E-02 | 0.4095780E-01 | 0.1277012E-02 | 0.7104088E+00 | -0.1393762E+01 | 0.8038665E-02 | -0.5837881E-02 | 0.2200784E-02 |
| 73 | 1.192122 | -0.382521 | -2.386775 | 0.2252782E-01 | 0.8573901E-01 | 0.9987847E-02 | 0.1444220E+01 | -0.3985792E+01 | 0.1944925E-01 | -0.1746375E-01 | 0.1985501E-02 |
| 74 | 0.343933 | -1.219258 | 2.457807 | 0.2573425E-01 | 0.1000033E+00 | 0.1377441E-01 | 0.1545674E+01 | -0.4331166E+01 | 0.2310774E-01 | -0.2121465E-01 | 0.1893089E-02 |
| 75 | 0.324357 | -1.254693 | -2.423582 | 0.2602929E-01 | 0.1022690E+00 | 0.1468857E-01 | 0.1540422E+01 | -0.5101999E+01 | 0.2360889E-01 | -0.2165053E-01 | 0.1958357E-02 |
| 84 | 3.012442 | 0.566548 | 0.010620 | 0.1267011E-01 | 0.6286064E-01 | 0.2667309E-02 | 0.7548639E+00 | -0.1272617E+01 | 0.1245391E-01 | -0.9192655E-02 | 0.3261252E-02 |
| 88 | 1.469125 | -1.446239 | -2.869075 | 0.1217052E-01 | 0.5614411E-01 | 0.1973261E-02 | 0.7903587E+00 | -0.1208014E+01 | 0.1120627E-01 | -0.8376509E-02 | 0.2829760E-02 |
| 97 | 0.842933 | 2.440093 | -0.621501 | 0.2355011E-01 | 0.9189928E-01 | 0.1160736E-01 | 0.1450850E+01 | -0.4485433E+01 | 0.2087205E-01 | -0.1876928E-01 | 0.2102769E-02 |
| 98 | 0.589370 | 2.489803 | 0.767407 | 0.2325933E-01 | 0.8649656E-01 | 0.9792731E-02 | 0.1509882E+01 | -0.3216291E+01 | 0.1985774E-01 | -0.1809134E-01 | 0.1766398E-02 |
| 99 | 1.514745 | 1.460045 | 2.161188 | 0.4965565E-02 | 0.1992768E-01 | 0.5075034E-03 | 0.4997707E+00 | -0.1447875E+02 | 0.3736250E-02 | -0.2490580E-02 | 0.1245671E-02 |
| 102 | 1.432786 | 0.650965 | -0.865399 | 0.7555957E-02 | 0.3146641E-01 | 0.7344440E-03 | 0.6371600E+00 | -0.1369668E+01 | 0.6079781E-02 | -0.4292962E-02 | 0.1786820E-02 |
| 103 | 1.477396 | 0.662611 | 0.880717 | 0.7022606E-02 | 0.2859767E-01 | 0.6051868E-03 | 0.6205542E+00 | -0.1367366E+01 | 0.5505712E-02 | -0.3862006E-02 | 0.1643706E-02 |
| 105 | 1.512226 | 1.333713 | -2.222259 | 0.5633048E-02 | 0.2326342E-01 | 0.6354921E-03 | 0.5282572E+00 | -0.3248518E+01 | 0.4389281E-02 | -0.2962707E-02 | 0.1426574E-02 |
| 109 | 2.068755 | -2.045082 | -0.006302 | 0.4509350E-02 | 0.1845818E-01 | 0.3973585E-03 | 0.4594950E+00 | -0.3987213E+01 | 0.3429757E-02 | -0.2244969E-02 | 0.1184788E-02 |
| 110 | 1.678318 | -0.694298 | -0.000483 | 0.7259852E-02 | 0.2997616E-01 | 0.6806510E-03 | 0.6257250E+00 | -0.1390774E+01 | 0.5777561E-02 | -0.4061082E-02 | 0.1716478E-02 |
| 113 | 1.401295 | -1.634118 | -1.673982 | 0.2346888E-01 | 0.9056257E-01 | 0.1104229E-01 | 0.1463811E+01 | -0.3758406E+01 | 0.2061737E-01 | -0.1859409E-01 | 0.2023277E-02 |
| 118 | -1.722213 | 0.293517 | -1.516651 | 0.6090281E-02 | 0.2244082E-01 | 0.5197464E-03 | 0.6236918E+00 | -0.1955833E+01 | 0.4323310E-02 | -0.3036415E-02 | 0.1286895E-02 |
| 123 | -0.394732 | 2.636182 | 0.183346 | 0.2267250E-01 | 0.8342664E-01 | 0.9144081E-02 | 0.1500171E+01 | -0.3212661E+01 | 0.1911920E-01 | -0.1738174E-01 | 0.1737462E-02 |
| 135 | 1.511523 | -1.473459 | 2.875069 | 0.1221730E-01 | 0.5606112E-01 | 0.2009721E-02 | 0.7966058E+00 | -0.1225979E+01 | 0.1120430E-01 | -0.8393312E-02 | 0.2810985E-02 |
| 137 | 1.168522 | -0.381404 | 2.427200 | 0.2250865E-01 | 0.8576998E-01 | 0.9806300E-02 | 0.1441652E+01 | -0.3594510E+01 | 0.1944710E-01 | -0.1745170E-01 | 0.1995397E-02 |
| 140 | -1.746266 | 0.197985 | 1.601509 | 0.6313073E-02 | 0.2221578E-01 | 0.5178283E-03 | 0.6688872E+00 | -0.1991924E+01 | 0.4321791E-02 | -0.3089637E-02 | 0.1232155E-02 |
| 142 | 1.410004 | -1.665200 | 1.682149 | 0.2245762E-01 | 0.8492820E-01 | 0.9419614E-02 | 0.1450443E+01 | -0.3221773E+01 | 0.1928735E-01 | -0.1734264E-01 | 0.1944704E-02 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 56 | -0.906643 | 0.708417 | -1.598394 | 0.4440536E-02 | 0.1776791E-01 | 0.1352403E-03 | 0.4652671E+00 | -0.3739973E+00 | 0.3305770E-02 | -0.2169562E-02 | 0.1136208E-02 |
| 62 | -0.938555 | 0.713228 | 1.645322 | 0.4364322E-02 | 0.1650899E-01 | 0.1105759E-03 | 0.4865049E+00 | -0.3569983E+00 | 0.3086153E-02 | -0.2045058E-02 | 0.1041095E-02 |
| 66 | 0.453952 | 3.107650 | 0.006732 | 0.1157410E-01 | 0.4975174E-01 | 0.9689370E-03 | 0.8202572E+00 | -0.6101794E+00 | 0.9992341E-02 | -0.7546747E-02 | 0.2445594E-02 |
| 80 | 1.809145 | 0.280282 | 0.029631 | 0.4193703E-02 | 0.1727151E-01 | 0.1116534E-03 | 0.4351233E+00 | -0.2998275E+00 | 0.3191719E-02 | -0.2065562E-02 | 0.1126157E-02 |
| 101 | 1.171880 | 1.089351 | 1.681446 | 0.3982354E-02 | 0.1636983E-01 | 0.1145889E-03 | 0.4211811E+00 | -0.2564740E+00 | 0.3015582E-02 | -0.1938707E-02 | 0.1076875E-02 |
| 104 | 1.118873 | 1.061904 | -1.645081 | 0.4327718E-02 | 0.1807878E-01 | 0.1352852E-03 | 0.4380686E+00 | -0.3145757E+00 | 0.3343120E-02 | -0.2166544E-02 | 0.1176576E-02 |
| 112 | 1.688179 | -1.664373 | 0.001155 | 0.4060611E-02 | 0.1710288E-01 | 0.1469070E-03 | 0.4164180E+00 | -0.1382034E+00 | 0.3147228E-02 | -0.2018736E-02 | 0.1128492E-02 |
| 133 | 1.336297 | -1.331823 | 2.588859 | 0.1166299E-01 | 0.5240166E-01 | 0.1076189E-02 | 0.7887711E+00 | -0.4697230E+00 | 0.1045581E-01 | -0.7811215E-02 | 0.2644600E-02 |
| 134 | 1.308683 | -1.316045 | -2.596328 | 0.1171011E-01 | 0.5275858E-01 | 0.1094227E-02 | 0.7887176E+00 | -0.5393968E+00 | 0.1052691E-01 | -0.7864184E-02 | 0.2662731E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 72 | 1 | 13 | 2.398160 | 2.399490 | 27 |
| 2 | 152 | 1 | 24 | 1.928681 | 1.929043 | 23 |
| 3 | 93 | 1 | 26 | 1.761354 | 1.761387 | 22 |
| 4 | 77 | 1 | 33 | 2.172364 | 2.172842 | 25 |
| 5 | 71 | 1 | 39 | 1.977115 | 1.977666 | 25 |
| 6 | 151 | 1 | 41 | 1.768124 | 1.768141 | 22 |
| 7 | 127 | 2 | 5 | 1.763050 | 1.763077 | 24 |
| 8 | 96 | 3 | 15 | 2.493834 | 2.495382 | 29 |
| 9 | 92 | 3 | 23 | 1.987222 | 1.988051 | 23 |
| 10 | 145 | 3 | 25 | 1.997827 | 1.998181 | 24 |
| 11 | 146 | 3 | 34 | 2.037052 | 2.037354 | 25 |
| 12 | 65 | 3 | 40 | 2.026423 | 2.026696 | 25 |
| 13 | 121 | 3 | 43 | 1.795249 | 1.795248 | 21 |
| 14 | 117 | 4 | 16 | 2.531760 | 2.532953 | 29 |
| 15 | 114 | 4 | 22 | 1.944982 | 1.945413 | 23 |
| 16 | 85 | 4 | 27 | 2.042599 | 2.042952 | 25 |
| 17 | 107 | 4 | 35 | 1.842679 | 1.842982 | 25 |
| 18 | 143 | 4 | 38 | 1.872418 | 1.872847 | 25 |
| 19 | 87 | 4 | 44 | 1.760944 | 1.760962 | 24 |
| 20 | 120 | 5 | 13 | 2.486911 | 2.488004 | 32 |
| 21 | 128 | 5 | 18 | 1.950985 | 1.951316 | 23 |
| 22 | 57 | 5 | 28 | 1.795161 | 1.795275 | 26 |
| 23 | 136 | 5 | 29 | 2.075336 | 2.075820 | 25 |
| 24 | 141 | 5 | 39 | 1.939223 | 1.939779 | 24 |
| 25 | 116 | 6 | 8 | 1.758681 | 1.758687 | 24 |
| 26 | 100 | 6 | 15 | 2.481657 | 2.482894 | 31 |
| 27 | 79 | 6 | 20 | 1.899681 | 1.900148 | 24 |
| 28 | 81 | 6 | 27 | 1.868613 | 1.869015 | 22 |
| 29 | 139 | 6 | 31 | 2.007891 | 2.008397 | 24 |
| 30 | 82 | 6 | 40 | 1.918472 | 1.918918 | 23 |
| 31 | 126 | 7 | 9 | 1.765997 | 1.766019 | 25 |
| 32 | 125 | 7 | 16 | 2.491145 | 2.492240 | 29 |
| 33 | 61 | 7 | 19 | 1.784212 | 1.784288 | 22 |
| 34 | 132 | 7 | 25 | 1.911739 | 1.912018 | 25 |
| 35 | 130 | 7 | 32 | 1.975614 | 1.976158 | 23 |
| 36 | 138 | 7 | 38 | 2.112545 | 2.113028 | 25 |
| 37 | 69 | 10 | 16 | 2.419406 | 2.420573 | 27 |
| 38 | 94 | 10 | 17 | 1.760921 | 1.760947 | 24 |
| 39 | 153 | 10 | 24 | 1.946645 | 1.947000 | 23 |
| 40 | 70 | 10 | 32 | 1.944008 | 1.944558 | 25 |
| 41 | 78 | 10 | 35 | 2.188926 | 2.189405 | 25 |
| 42 | 76 | 10 | 37 | 1.768260 | 1.768279 | 23 |
| 43 | 89 | 11 | 13 | 2.530611 | 2.531715 | 29 |
| 44 | 83 | 11 | 20 | 1.999217 | 1.999117 | 23 |
| 45 | 111 | 11 | 22 | 1.944907 | 1.945318 | 23 |
| 46 | 115 | 11 | 29 | 1.887066 | 1.887496 | 25 |
| 47 | 108 | 11 | 33 | 1.852749 | 1.853100 | 22 |
| 48 | 86 | 11 | 42 | 1.760775 | 1.760792 | 23 |
| 49 | 95 | 12 | 15 | 2.505802 | 2.506864 | 29 |
| 50 | 147 | 12 | 18 | 1.943668 | 1.944244 | 24 |
| 51 | 91 | 12 | 21 | 1.950502 | 1.951472 | 26 |
| 52 | 122 | 12 | 30 | 1.755575 | 1.755579 | 21 |
| 53 | 63 | 12 | 31 | 1.916219 | 1.916766 | 25 |
| 54 | 148 | 12 | 34 | 1.903073 | 1.903491 | 23 |
| 55 | 124 | 13 | 36 | 1.611817 | 1.611842 | 21 |
| 56 | 119 | 14 | 19 | 3.209557 | 3.231450 | 35 |
| 57 | 50 | 14 | 21 | 3.118337 | 3.143965 | 36 |
| 58 | 47 | 14 | 23 | 3.126425 | 3.246457 | 37 |
| 59 | 58 | 14 | 28 | 3.215565 | 3.239607 | 35 |
| 60 | 60 | 14 | 36 | 1.493577 | 1.493580 | 22 |
| 61 | 131 | 15 | 36 | 1.602823 | 1.602879 | 22 |
| 62 | 129 | 16 | 36 | 1.612143 | 1.612178 | 21 |
| 63 | 106 | 18 | 20 | 3.237664 | 3.239987 | 35 |
| 64 | 144 | 19 | 45 | 1.857500 | 1.867968 | 26 |
| 65 | 149 | 21 | 46 | 1.007849 | 1.007918 | 18 |
| 66 | 150 | 23 | 45 | 0.993890 | 0.993959 | 18 |
| 67 | 90 | 28 | 46 | 1.681088 | 1.684537 | 23 |
Timing
| Factor | |
|---|---|
| Cpu | 36984.77 |
| System | 455.31 |
| Elapsed | 38165.10 |
Report data
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