GENERAL INFO
| Title: | /AsMoW As02Mo04W01O23-2H-iso-33 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115857 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2As2Mo4O23W |
| 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: | -4 |
| 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 | 0.53 |
| System | 0.05 |
| Elapsed | 1.65 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.02 |
| System | 0.03 |
| Elapsed | 1.41 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.07 |
| System | 0.05 |
| Elapsed | 1.68 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.78 |
| System | 0.06 |
| Elapsed | 2.26 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.69 |
| System | 0.03 |
| Elapsed | 1.18 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -191.0628 | eV |
| Kinetic Energy | 240.5957 | eV |
| Coulomb (Steric+OrbInt) Energy | -61.1264 | eV |
| XC Energy | -216.8815 | eV |
| Solvation | -23.4034 | eV |
| Total Bonding Energy | -251.8783 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000045242 |
| Orthogonalized Fragments: | 0.00028723478614 |
| SCF: | 0.00013162950445 |
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 |
|---|---|---|---|
| -0.52395556 | -1.97169454 | -2.47719850 | 3.20914649 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -19.78147374 | 20.07411763 | -19.26167516 | -7.33569391 | -12.31950747 | 27.11716765 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 2.582028 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 46.853 | 37.851 | 140.055 | 224.759 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 81.695 | 83.472 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 127.893 | 133.855 | |
| G (kJ.mol-1 // kcal.mol-1) | -24231.2 // -5791.4 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| Mo | -0.031383 | 1.100717 | -2.551293 |
| Mo | 2.325686 | -1.075912 | -1.307261 |
| Mo | 1.583966 | -1.192041 | 2.296472 |
| Mo | -1.572582 | 0.170212 | 2.508861 |
| O | 1.170478 | -0.311380 | -2.831636 |
| O | 2.453584 | -1.452594 | 0.585755 |
| O | 0.078309 | -0.241475 | 3.313634 |
| O | -2.852890 | 0.413605 | 1.021339 |
| O | -1.117079 | 2.384830 | -1.494083 |
| O | 1.012654 | -2.814548 | 2.624839 |
| O | 2.911004 | -1.064909 | 3.417410 |
| O | 3.625216 | 0.082064 | -1.504035 |
| O | 3.013167 | -2.488800 | -2.058925 |
| O | 1.144889 | 2.565549 | -3.059266 |
| O | -0.969905 | 0.996409 | -4.004427 |
| O | -3.007594 | 3.243808 | 0.427290 |
| O | -3.844416 | 1.420753 | -1.425174 |
| O | -2.197583 | 1.276916 | 3.686653 |
| O | -2.545810 | -1.423106 | 3.062505 |
| O | -0.727775 | 1.704244 | 1.284590 |
| O | 1.917376 | 0.946696 | 1.901774 |
| O | 1.108282 | 0.899534 | -0.702229 |
| O | 1.414527 | 3.431008 | 0.635368 |
| O | -1.390425 | -0.100482 | -1.418994 |
| O | -2.262601 | -2.644182 | -0.545946 |
| O | -0.488442 | -1.070190 | 1.079003 |
| O | 0.458360 | -2.217689 | -1.207498 |
| W | -2.511494 | 1.744110 | -0.333138 |
| As | 0.983146 | 1.830713 | 0.772181 |
| As | -0.977534 | -1.588851 | -0.516972 |
| H | -3.241514 | -1.218545 | 3.720264 |
| H | 0.804881 | 3.062333 | -3.831459 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 32 |
| 3,+1 | 14 |
| 3,-1 | 41 |
| 3,+3 | 4 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -0.031383 | 1.100717 | -2.551293 | 0.1240648E+06 |
| 2 | 2.325686 | -1.075912 | -1.307261 | 0.1240647E+06 |
| 3 | 1.583966 | -1.192041 | 2.296472 | 0.1240647E+06 |
| 4 | -1.572582 | 0.170212 | 2.508861 | 0.1240648E+06 |
| 5 | 1.170478 | -0.311380 | -2.831636 | 0.3191471E+03 |
| 6 | 2.453584 | -1.452594 | 0.585755 | 0.3189435E+03 |
| 7 | 0.078309 | -0.241475 | 3.313634 | 0.3191393E+03 |
| 8 | -2.852890 | 0.413605 | 1.021339 | 0.3189982E+03 |
| 9 | -1.117079 | 2.384830 | -1.494083 | 0.3189954E+03 |
| 10 | 1.012654 | -2.814548 | 2.624839 | 0.3194118E+03 |
| 11 | 2.911004 | -1.064909 | 3.417410 | 0.3194154E+03 |
| 12 | 3.625216 | 0.082064 | -1.504035 | 0.3194116E+03 |
| 13 | 3.013167 | -2.488800 | -2.058925 | 0.3194151E+03 |
| 14 | 1.144889 | 2.565549 | -3.059266 | 0.3188272E+03 |
| 15 | -0.969905 | 0.996409 | -4.004427 | 0.3194828E+03 |
| 16 | -3.007594 | 3.243808 | 0.427290 | 0.3192588E+03 |
| 17 | -3.844416 | 1.420753 | -1.425174 | 0.3192584E+03 |
| 18 | -2.197583 | 1.276916 | 3.686653 | 0.3194840E+03 |
| 19 | -2.545810 | -1.423106 | 3.062505 | 0.3188304E+03 |
| 20 | -0.727775 | 1.704244 | 1.284590 | 0.3190117E+03 |
| 21 | 1.917376 | 0.946696 | 1.901774 | 0.3191135E+03 |
| 22 | 1.108282 | 0.899534 | -0.702229 | 0.3189799E+03 |
| 23 | 1.414527 | 3.431008 | 0.635368 | 0.3192262E+03 |
| 24 | -1.390425 | -0.100482 | -1.418994 | 0.3190160E+03 |
| 25 | -2.262601 | -2.644182 | -0.545946 | 0.3192250E+03 |
| 26 | -0.488442 | -1.070190 | 1.079003 | 0.3189855E+03 |
| 27 | 0.458360 | -2.217689 | -1.207498 | 0.3191104E+03 |
| 28 | -2.511494 | 1.744110 | -0.333138 | 0.4361416E+07 |
| 29 | 0.983146 | 1.830713 | 0.772181 | 0.4276100E+05 |
| 30 | -0.977534 | -1.588851 | -0.516972 | 0.4276100E+05 |
| 31 | -3.241514 | -1.218545 | 3.720264 | 0.4664349E+00 |
| 32 | 0.804881 | 3.062333 | -3.831459 | 0.4662461E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 33 | -1.806797 | 1.198509 | 0.919315 | 0.3219798E-01 | 0.1263031E+00 | 0.2038829E-01 | 0.1777926E+01 | -0.2840971E+01 | 0.3040707E-01 | -0.2923838E-01 | 0.1168694E-02 |
| 37 | -1.784522 | -0.307003 | 0.206208 | 0.1139933E-01 | 0.4302453E-01 | 0.1606658E-02 | 0.9247609E+00 | -0.1532761E+01 | 0.8828563E-02 | -0.6900994E-02 | 0.1927569E-02 |
| 40 | 0.353043 | -0.478880 | -0.868616 | 0.9533248E-02 | 0.3398196E-01 | 0.9174049E-03 | 0.8691596E+00 | -0.1323072E+01 | 0.6894316E-02 | -0.5293142E-02 | 0.1601174E-02 |
| 46 | 0.253369 | 0.201447 | 0.545875 | 0.9167988E-02 | 0.3280225E-01 | 0.1130348E-02 | 0.8436576E+00 | -0.2144372E+01 | 0.6620120E-02 | -0.5039677E-02 | 0.1580443E-02 |
| 48 | 0.309077 | 0.719112 | 2.090719 | 0.1112332E-01 | 0.4609257E-01 | 0.1443161E-02 | 0.8286531E+00 | -0.1285437E+01 | 0.9273544E-02 | -0.7023944E-02 | 0.2249600E-02 |
| 52 | 0.091493 | -0.726036 | -1.761831 | 0.1112609E-01 | 0.4604092E-01 | 0.1434947E-02 | 0.8299270E+00 | -0.1282192E+01 | 0.9265594E-02 | -0.7020960E-02 | 0.2244635E-02 |
| 53 | 0.868107 | -1.434364 | 0.256438 | 0.8961477E-02 | 0.3633192E-01 | 0.9220491E-03 | 0.7333154E+00 | -0.1310639E+01 | 0.7165436E-02 | -0.5247890E-02 | 0.1917545E-02 |
| 56 | -0.275450 | 1.879174 | -0.330096 | 0.1148833E-01 | 0.4334631E-01 | 0.1634654E-02 | 0.9298710E+00 | -0.1535351E+01 | 0.8903821E-02 | -0.6971065E-02 | 0.1932756E-02 |
| 59 | 0.139573 | -0.214726 | -0.193440 | 0.9272165E-02 | 0.3305515E-01 | 0.1182198E-02 | 0.8531182E+00 | -0.2346349E+01 | 0.6684191E-02 | -0.5104592E-02 | 0.1579598E-02 |
| 60 | 0.170832 | -0.801890 | 2.106549 | 0.2965505E-01 | 0.1207569E+00 | 0.1582300E-01 | 0.1621308E+01 | -0.1983794E+01 | 0.2828382E-01 | -0.2637842E-01 | 0.1905402E-02 |
| 63 | -1.444741 | 1.134871 | -1.258808 | 0.3200660E-01 | 0.1255151E+00 | 0.2020812E-01 | 0.1771399E+01 | -0.2878166E+01 | 0.3018324E-01 | -0.2898770E-01 | 0.1195534E-02 |
| 66 | 0.409123 | 0.225899 | 1.283793 | 0.9323549E-02 | 0.3330108E-01 | 0.8517667E-03 | 0.8546538E+00 | -0.1268857E+01 | 0.6736051E-02 | -0.5146831E-02 | 0.1589219E-02 |
| 70 | 1.388256 | 0.038301 | -1.564459 | 0.2970651E-01 | 0.1209844E+00 | 0.1582047E-01 | 0.1622943E+01 | -0.1971405E+01 | 0.2834535E-01 | -0.2644459E-01 | 0.1900753E-02 |
| 79 | 1.747483 | -0.000753 | 0.491756 | 0.9024621E-02 | 0.3663025E-01 | 0.9352254E-03 | 0.7359046E+00 | -0.1308697E+01 | 0.7228224E-02 | -0.5298885E-02 | 0.1929339E-02 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 34 | -1.569397 | 1.715606 | 0.482746 | 0.4663607E-01 | 0.1777566E+00 | 0.8094209E-01 | 0.2342379E+01 | 0.3668207E-01 | 0.4697500E-01 | -0.4951084E-01 | -0.2535840E-02 |
| 35 | -3.231529 | 1.568829 | -0.923144 | 0.2338311E+00 | 0.8685643E+00 | 0.2970649E+01 | 0.7041224E+01 | 0.1408119E-01 | 0.3995839E+00 | -0.5820267E+00 | -0.1824428E+00 |
| 36 | -2.779039 | 2.554511 | 0.077864 | 0.2339114E+00 | 0.8675222E+00 | 0.2969056E+01 | 0.7053720E+01 | 0.1406254E-01 | 0.3995561E+00 | -0.5822317E+00 | -0.1826756E+00 |
| 38 | -2.229452 | 0.309742 | 1.713714 | 0.1248377E+00 | 0.4757686E+00 | 0.7750264E+00 | 0.4516412E+01 | 0.4878725E-01 | 0.1688267E+00 | -0.2187113E+00 | -0.4988456E-01 |
| 39 | -2.675417 | 1.037666 | 0.391811 | 0.1488445E+00 | 0.5638321E+00 | 0.1150372E+01 | 0.5109184E+01 | 0.4969578E-01 | 0.2140021E+00 | -0.2870462E+00 | -0.7304407E-01 |
| 41 | -2.102367 | -0.651709 | 2.810329 | 0.1356549E+00 | 0.5067240E+00 | 0.9296971E+00 | 0.4870434E+01 | 0.1377114E+00 | 0.1872859E+00 | -0.2478908E+00 | -0.6060491E-01 |
| 42 | -1.904798 | 0.762627 | 3.137018 | 0.2287716E+00 | 0.9022888E+00 | 0.2982229E+01 | 0.6535382E+01 | 0.6049351E-02 | 0.3960816E+00 | -0.5665909E+00 | -0.1705093E+00 |
| 43 | -1.922368 | 0.779758 | -0.868325 | 0.4576040E-01 | 0.1741825E+00 | 0.7722455E-01 | 0.2316106E+01 | 0.4180808E-01 | 0.4583979E-01 | -0.4813396E-01 | -0.2294173E-02 |
| 44 | -1.028700 | -0.474930 | 1.744038 | 0.7504096E-01 | 0.3140449E+00 | 0.2742791E+00 | 0.2929445E+01 | 0.5152832E-01 | 0.9067321E-01 | -0.1028352E+00 | -0.1216198E-01 |
| 45 | -1.762846 | 2.067873 | -0.951084 | 0.1507388E+00 | 0.5701374E+00 | 0.1180701E+01 | 0.5160307E+01 | 0.5046298E-01 | 0.2176097E+00 | -0.2926851E+00 | -0.7507539E-01 |
| 47 | -1.603465 | -2.101004 | -0.530435 | 0.2009319E+00 | 0.5517329E+00 | 0.1548041E+01 | 0.8609257E+01 | 0.2015024E-02 | 0.2898726E+00 | -0.4418119E+00 | -0.1519393E+00 |
| 49 | -1.165871 | -0.870058 | -0.949124 | 0.1511398E+00 | 0.3493135E+00 | 0.7277234E+00 | 0.8459847E+01 | 0.2166475E-01 | 0.1813497E+00 | -0.2753710E+00 | -0.9402132E-01 |
| 50 | -0.713383 | 0.460079 | -1.947608 | 0.8468384E-01 | 0.3199215E+00 | 0.3215385E+00 | 0.3517526E+01 | 0.1802761E-01 | 0.1002091E+00 | -0.1204378E+00 | -0.2022872E-01 |
| 51 | -0.745717 | -1.333332 | 0.250130 | 0.1652792E+00 | 0.4124065E+00 | 0.9588928E+00 | 0.8317342E+01 | 0.2498759E-01 | 0.2116563E+00 | -0.3202111E+00 | -0.1085547E+00 |
| 54 | -0.281701 | -1.884001 | -0.850038 | 0.1799688E+00 | 0.4701151E+00 | 0.1194523E+01 | 0.8408870E+01 | 0.2262742E-01 | 0.2430665E+00 | -0.3686043E+00 | -0.1255378E+00 |
| 55 | -0.609255 | 1.758241 | -1.980917 | 0.1222397E+00 | 0.4654119E+00 | 0.7389001E+00 | 0.4457892E+01 | 0.4712410E-01 | 0.1640168E+00 | -0.2116807E+00 | -0.4766385E-01 |
| 57 | 0.162071 | 1.759477 | 1.019189 | 0.1504846E+00 | 0.3473664E+00 | 0.7199666E+00 | 0.8445890E+01 | 0.2118636E-01 | 0.1801368E+00 | -0.2734320E+00 | -0.9329523E-01 |
| 61 | -0.690880 | -0.055571 | 2.913962 | 0.1564507E+00 | 0.6215296E+00 | 0.1309486E+01 | 0.5036325E+01 | 0.1127332E+00 | 0.2340143E+00 | -0.3126462E+00 | -0.7863190E-01 |
| 62 | 0.280284 | -0.074764 | 0.171221 | 0.9545596E-02 | 0.3420110E-01 | 0.1767689E-02 | 0.8654558E+00 | 0.1717707E+01 | 0.6933497E-02 | -0.5316720E-02 | 0.1616777E-02 |
| 64 | 1.695436 | -0.061513 | -0.966725 | 0.4423615E-01 | 0.1783821E+00 | 0.7834904E-01 | 0.2137425E+01 | 0.1336275E-01 | 0.4561694E-01 | -0.4663836E-01 | -0.1021424E-02 |
| 67 | 0.566712 | 1.880913 | -2.833533 | 0.1360528E+00 | 0.5073675E+00 | 0.9346508E+00 | 0.4888057E+01 | 0.1313575E+00 | 0.1878963E+00 | -0.2489507E+00 | -0.6105443E-01 |
| 68 | 0.787568 | -0.693870 | 2.811425 | 0.1046229E+00 | 0.3844521E+00 | 0.5148574E+00 | 0.4163727E+01 | 0.1832738E-01 | 0.1307734E+00 | -0.1654338E+00 | -0.3466039E-01 |
| 69 | 0.609586 | 0.352836 | -2.676853 | 0.1590695E+00 | 0.6326931E+00 | 0.1359348E+01 | 0.5086256E+01 | 0.1144133E+00 | 0.2395338E+00 | -0.3208943E+00 | -0.8136053E-01 |
| 71 | 1.330752 | -1.636873 | -1.237521 | 0.7393123E-01 | 0.2970650E+00 | 0.2524102E+00 | 0.3020936E+01 | 0.1917808E-01 | 0.8690310E-01 | -0.9953995E-01 | -0.1263685E-01 |
| 72 | 0.879281 | 2.946829 | -3.655729 | 0.3364426E+00 | -0.1725694E+01 | 0.6303211E+01 | -0.6498815E+01 | 0.2564600E-02 | 0.1796746E+00 | -0.7907728E+00 | -0.6110982E+00 |
| 73 | 1.036711 | 1.383513 | 0.061694 | 0.1650550E+00 | 0.4125429E+00 | 0.9572623E+00 | 0.8295801E+01 | 0.2538970E-01 | 0.2113561E+00 | -0.3195764E+00 | -0.1082203E+00 |
| 75 | 1.723588 | -0.076307 | 2.062215 | 0.7239212E-01 | 0.2898905E+00 | 0.2397626E+00 | 0.2989037E+01 | 0.1836115E-01 | 0.8441899E-01 | -0.9636535E-01 | -0.1194636E-01 |
| 76 | 1.427919 | 1.398006 | 1.316668 | 0.1804701E+00 | 0.4715233E+00 | 0.1201291E+01 | 0.8422710E+01 | 0.2347378E-01 | 0.2440666E+00 | -0.3702523E+00 | -0.1261857E+00 |
| 77 | 1.713314 | -0.666164 | -2.090496 | 0.1022281E+00 | 0.3765258E+00 | 0.4900759E+00 | 0.4090428E+01 | 0.1812397E-01 | 0.1269273E+00 | -0.1597231E+00 | -0.3279583E-01 |
| 78 | 1.191743 | 2.609323 | 0.704574 | 0.2009542E+00 | 0.5516220E+00 | 0.1547951E+01 | 0.8612586E+01 | 0.2347170E-02 | 0.2898908E+00 | -0.4418761E+00 | -0.1519853E+00 |
| 80 | 2.375124 | -1.264992 | -0.306185 | 0.1339545E+00 | 0.5382274E+00 | 0.9524084E+00 | 0.4489965E+01 | 0.2767901E-01 | 0.1903971E+00 | -0.2462374E+00 | -0.5584030E-01 |
| 81 | 2.027862 | -1.318096 | 1.385645 | 0.1331731E+00 | 0.5351338E+00 | 0.9404181E+00 | 0.4472099E+01 | 0.2683664E-01 | 0.1889044E+00 | -0.2440254E+00 | -0.5512099E-01 |
| 82 | -3.082120 | -1.261388 | 3.570279 | 0.3366384E+00 | -0.1727324E+01 | 0.6311023E+01 | -0.6498985E+01 | 0.2414699E-02 | 0.1798565E+00 | -0.7915440E+00 | -0.6116875E+00 |
| 84 | -1.105746 | 0.950451 | 1.866805 | 0.8496093E-01 | 0.3216166E+00 | 0.3246421E+00 | 0.3518088E+01 | 0.1881803E-01 | 0.1007476E+00 | -0.1210910E+00 | -0.2034344E-01 |
| 85 | 0.525824 | -1.129356 | 1.641608 | 0.4335138E-01 | 0.1745726E+00 | 0.7456590E-01 | 0.2111748E+01 | 0.7576853E-02 | 0.4445598E-01 | -0.4526881E-01 | -0.8128356E-03 |
| 86 | 0.548305 | 1.017435 | -1.574607 | 0.7505841E-01 | 0.3140596E+00 | 0.2742965E+00 | 0.2930444E+01 | 0.5205824E-01 | 0.9069052E-01 | -0.1028661E+00 | -0.1217562E-01 |
| 87 | 1.274344 | -2.056623 | 2.470966 | 0.2190871E+00 | 0.8435389E+00 | 0.2646457E+01 | 0.6504332E+01 | 0.2008362E-01 | 0.3692005E+00 | -0.5275163E+00 | -0.1583158E+00 |
| 88 | 2.292275 | -1.122992 | 2.895960 | 0.2247935E+00 | 0.8232298E+00 | 0.2698392E+01 | 0.6956619E+01 | 0.1647136E-01 | 0.3758256E+00 | -0.5458438E+00 | -0.1700182E+00 |
| 89 | 3.015827 | -0.454003 | -1.413191 | 0.2188509E+00 | 0.8424983E+00 | 0.2639106E+01 | 0.6500670E+01 | 0.2041731E-01 | 0.3686165E+00 | -0.5266085E+00 | -0.1579920E+00 |
| 90 | -0.533778 | 1.043209 | -3.326135 | 0.2286827E+00 | 0.9008217E+00 | 0.2975919E+01 | 0.6541790E+01 | 0.5465036E-02 | 0.3956781E+00 | -0.5661507E+00 | -0.1704726E+00 |
| 91 | 2.691799 | -1.830693 | -1.709883 | 0.2247455E+00 | 0.8240416E+00 | 0.2699458E+01 | 0.6947293E+01 | 0.1660513E-01 | 0.3758760E+00 | -0.5457416E+00 | -0.1698656E+00 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 58 | 0.347971 | -0.465775 | -1.198298 | 0.9357098E-02 | 0.3601153E-01 | 0.6075193E-03 | 0.7950727E+00 | -0.7101213E+00 | 0.7194913E-02 | -0.5386944E-02 | 0.1807970E-02 |
| 65 | 0.324666 | 0.272331 | 1.548284 | 0.9217598E-02 | 0.3516701E-01 | 0.6027045E-03 | 0.7940368E+00 | -0.7519706E+00 | 0.7024664E-02 | -0.5257576E-02 | 0.1767088E-02 |
| 74 | 0.979963 | -0.430787 | 0.389413 | 0.6558502E-02 | 0.2445310E-01 | 0.3085830E-03 | 0.6475705E+00 | -0.9734255E+00 | 0.4735312E-02 | -0.3357350E-02 | 0.1377962E-02 |
| 83 | -0.520245 | 0.451001 | 0.036618 | 0.6186785E-02 | 0.2455153E-01 | 0.2486705E-03 | 0.5852071E+00 | -0.2758362E+00 | 0.4690577E-02 | -0.3243272E-02 | 0.1447305E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 69 | 1 | 2 | 1.875387 | 1.876252 | 26 |
| 2 | 55 | 1 | 10 | 1.986297 | 1.987271 | 24 |
| 3 | 67 | 1 | 15 | 1.946120 | 1.947226 | 28 |
| 4 | 90 | 1 | 16 | 1.733004 | 1.733038 | 23 |
| 5 | 86 | 1 | 23 | 2.181364 | 2.183243 | 26 |
| 6 | 50 | 1 | 26 | 2.138218 | 2.140159 | 25 |
| 7 | 77 | 2 | 3 | 2.059790 | 2.060299 | 25 |
| 8 | 80 | 3 | 4 | 1.934363 | 1.934974 | 25 |
| 9 | 89 | 3 | 13 | 1.751687 | 1.751785 | 25 |
| 10 | 91 | 3 | 14 | 1.741804 | 1.741833 | 23 |
| 11 | 64 | 3 | 23 | 2.398024 | 2.400154 | 30 |
| 12 | 71 | 3 | 30 | 2.191008 | 2.193893 | 29 |
| 13 | 81 | 4 | 5 | 1.936666 | 1.937276 | 24 |
| 14 | 68 | 5 | 6 | 2.050657 | 2.051176 | 28 |
| 15 | 87 | 5 | 11 | 1.751214 | 1.751300 | 23 |
| 16 | 88 | 5 | 12 | 1.741751 | 1.741782 | 24 |
| 17 | 75 | 5 | 22 | 2.200260 | 2.203169 | 25 |
| 18 | 85 | 5 | 29 | 2.406648 | 2.408821 | 27 |
| 19 | 61 | 6 | 7 | 1.882176 | 1.883058 | 28 |
| 20 | 38 | 7 | 8 | 1.977663 | 1.978606 | 25 |
| 21 | 42 | 7 | 19 | 1.732806 | 1.732835 | 24 |
| 22 | 41 | 7 | 20 | 1.947398 | 1.948432 | 25 |
| 23 | 84 | 7 | 21 | 2.136772 | 2.138712 | 27 |
| 24 | 44 | 7 | 29 | 2.181387 | 2.183230 | 25 |
| 25 | 39 | 8 | 9 | 1.929094 | 1.929596 | 24 |
| 26 | 45 | 9 | 10 | 1.924242 | 1.924749 | 25 |
| 27 | 36 | 9 | 17 | 1.753128 | 1.753152 | 23 |
| 28 | 35 | 9 | 18 | 1.753221 | 1.753242 | 23 |
| 29 | 34 | 9 | 21 | 2.408378 | 2.410024 | 27 |
| 30 | 43 | 9 | 26 | 2.416278 | 2.417735 | 27 |
| 31 | 72 | 15 | 32 | 0.979122 | 0.979306 | 18 |
| 32 | 82 | 20 | 31 | 0.979028 | 0.979214 | 20 |
| 33 | 57 | 21 | 25 | 1.790477 | 1.790727 | 25 |
| 34 | 76 | 22 | 25 | 1.711799 | 1.711929 | 24 |
| 35 | 73 | 23 | 25 | 1.748324 | 1.748438 | 24 |
| 36 | 62 | 23 | 29 | 3.098730 | 3.102119 | 33 |
| 37 | 78 | 24 | 25 | 1.663055 | 1.663069 | 21 |
| 38 | 49 | 26 | 28 | 1.788677 | 1.788932 | 23 |
| 39 | 47 | 27 | 28 | 1.663118 | 1.663127 | 22 |
| 40 | 51 | 28 | 29 | 1.747957 | 1.748072 | 23 |
| 41 | 54 | 28 | 30 | 1.712908 | 1.713043 | 23 |
Timing
| Factor | |
|---|---|
| Cpu | 39871.38 |
| System | 127.89 |
| Elapsed | 40205.56 |
Report data
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