GENERAL INFO
| Title: | /AsMoW As02Mo03W02O23-2H-iso-48 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115781 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2As2Mo3O23W2 |
| 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 | 0.55 |
| System | 0.03 |
| Elapsed | 1.90 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.02 |
| System | 0.04 |
| Elapsed | 1.62 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.06 |
| System | 0.06 |
| Elapsed | 1.94 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.80 |
| System | 0.06 |
| Elapsed | 2.59 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.70 |
| System | 0.03 |
| Elapsed | 1.31 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -197.2645 | eV |
| Kinetic Energy | 241.3044 | eV |
| Coulomb (Steric+OrbInt) Energy | -51.9307 | eV |
| XC Energy | -222.1890 | eV |
| Solvation | -23.4395 | eV |
| Total Bonding Energy | -253.5193 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000042968 |
| Orthogonalized Fragments: | 0.00029849389666 |
| SCF: | 0.00014735954935 |
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 |
|---|---|---|---|
| -4.92702653 | 0.91227850 | -3.33996564 | 6.02189446 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -20.22907767 | 19.90422650 | -18.56094305 | -5.37538853 | -10.33315583 | 25.60446620 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 2.582722 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 47.078 | 38.043 | 140.932 | 226.053 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 81.750 | 83.527 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 127.825 | 133.786 | |
| G (kJ.mol-1 // kcal.mol-1) | -24390.9 // -5829.6 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| Mo | -0.052911 | 1.085295 | -2.555049 |
| Mo | -1.568365 | 0.197161 | 2.508054 |
| Mo | -2.540416 | 1.759489 | -0.345151 |
| O | 1.187097 | -0.311648 | -2.825942 |
| O | 2.434900 | -1.443156 | 0.582411 |
| O | 0.085963 | -0.255133 | 3.314012 |
| O | -2.844016 | 0.427119 | 1.023465 |
| O | -1.124724 | 2.372761 | -1.500458 |
| O | 0.997677 | -2.840823 | 2.587263 |
| O | 2.883951 | -1.094006 | 3.416274 |
| O | 3.638539 | 0.110725 | -1.464079 |
| O | 3.023158 | -2.452253 | -2.059118 |
| O | 1.127066 | 2.554870 | -3.037702 |
| O | -0.968827 | 0.983633 | -4.020171 |
| O | -3.019786 | 3.253742 | 0.415676 |
| O | -3.863261 | 1.422489 | -1.430287 |
| O | -2.190849 | 1.282670 | 3.703842 |
| O | -2.538419 | -1.406129 | 3.037873 |
| O | -0.708443 | 1.735709 | 1.325714 |
| O | 1.922853 | 0.921224 | 1.896880 |
| O | 1.078810 | 0.861149 | -0.690568 |
| O | 1.450925 | 3.405037 | 0.606952 |
| O | -1.400538 | -0.133819 | -1.458075 |
| O | -2.240876 | -2.652883 | -0.503211 |
| O | -0.462556 | -1.027473 | 1.067050 |
| O | 0.476078 | -2.209983 | -1.198839 |
| W | 2.317316 | -1.040308 | -1.301537 |
| W | 1.551999 | -1.198146 | 2.284737 |
| As | 0.987374 | 1.819287 | 0.777540 |
| As | -0.967138 | -1.586632 | -0.517354 |
| H | -3.210947 | -1.220106 | 3.724756 |
| H | 0.804867 | 3.048936 | -3.819356 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 32 |
| 3,-1 | 41 |
| 3,+1 | 15 |
| 3,+3 | 5 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -0.052911 | 1.085295 | -2.555049 | 0.1240648E+06 |
| 2 | -1.568365 | 0.197161 | 2.508054 | 0.1240648E+06 |
| 3 | -2.540416 | 1.759489 | -0.345151 | 0.1240651E+06 |
| 4 | 1.187097 | -0.311648 | -2.825942 | 0.3190921E+03 |
| 5 | 2.434900 | -1.443156 | 0.582411 | 0.3188030E+03 |
| 6 | 0.085963 | -0.255133 | 3.314012 | 0.3190824E+03 |
| 7 | -2.844016 | 0.427119 | 1.023465 | 0.3190614E+03 |
| 8 | -1.124724 | 2.372761 | -1.500458 | 0.3190619E+03 |
| 9 | 0.997677 | -2.840823 | 2.587263 | 0.3192699E+03 |
| 10 | 2.883951 | -1.094006 | 3.416274 | 0.3192746E+03 |
| 11 | 3.638539 | 0.110725 | -1.464079 | 0.3192701E+03 |
| 12 | 3.023158 | -2.452253 | -2.059118 | 0.3192747E+03 |
| 13 | 1.127066 | 2.554870 | -3.037702 | 0.3188315E+03 |
| 14 | -0.968827 | 0.983633 | -4.020171 | 0.3194907E+03 |
| 15 | -3.019786 | 3.253742 | 0.415676 | 0.3193994E+03 |
| 16 | -3.863261 | 1.422489 | -1.430287 | 0.3193992E+03 |
| 17 | -2.190849 | 1.282670 | 3.703842 | 0.3194909E+03 |
| 18 | -2.538419 | -1.406129 | 3.037873 | 0.3188349E+03 |
| 19 | -0.708443 | 1.735709 | 1.325714 | 0.3190330E+03 |
| 20 | 1.922853 | 0.921224 | 1.896880 | 0.3190890E+03 |
| 21 | 1.078810 | 0.861149 | -0.690568 | 0.3189550E+03 |
| 22 | 1.450925 | 3.405037 | 0.606952 | 0.3192312E+03 |
| 23 | -1.400538 | -0.133819 | -1.458075 | 0.3190338E+03 |
| 24 | -2.240876 | -2.652883 | -0.503211 | 0.3192306E+03 |
| 25 | -0.462556 | -1.027473 | 1.067050 | 0.3189615E+03 |
| 26 | 0.476078 | -2.209983 | -1.198839 | 0.3190876E+03 |
| 27 | 2.317316 | -1.040308 | -1.301537 | 0.4361414E+07 |
| 28 | 1.551999 | -1.198146 | 2.284737 | 0.4361415E+07 |
| 29 | 0.987374 | 1.819287 | 0.777540 | 0.4276099E+05 |
| 30 | -0.967138 | -1.586632 | -0.517354 | 0.4276099E+05 |
| 31 | -3.210947 | -1.220106 | 3.724756 | 0.4660632E+00 |
| 32 | 0.804867 | 3.048936 | -3.819356 | 0.4657788E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 33 | -1.786273 | 2.064267 | -0.955162 | 0.1410913E+00 | 0.5230848E+00 | 0.9948976E+00 | 0.5037419E+01 | 0.5285462E-01 | 0.1969724E+00 | -0.2631735E+00 | -0.6620116E-01 |
| 34 | -1.580255 | 1.735347 | 0.495789 | 0.3775031E-01 | 0.1468384E+00 | 0.5150623E-01 | 0.1993614E+01 | 0.7856898E-01 | 0.3667052E-01 | -0.3663145E-01 | 0.3906952E-04 |
| 35 | -3.056871 | -1.258637 | 3.568313 | 0.3364593E+00 | -0.1727950E+01 | 0.6308848E+01 | -0.6490871E+01 | 0.2217364E-02 | 0.1793375E+00 | -0.7906624E+00 | -0.6113249E+00 |
| 36 | -2.795855 | 2.557984 | 0.061833 | 0.2234555E+00 | 0.8202525E+00 | 0.2665158E+01 | 0.6912746E+01 | 0.1218244E-01 | 0.3729670E+00 | -0.5408708E+00 | -0.1679038E+00 |
| 38 | -2.223443 | 0.329010 | 1.714490 | 0.1269992E+00 | 0.4821252E+00 | 0.8029755E+00 | 0.4586221E+01 | 0.4966637E-01 | 0.1724847E+00 | -0.2244382E+00 | -0.5195344E-01 |
| 41 | -1.941498 | 0.777457 | -0.893308 | 0.3817574E-01 | 0.1488215E+00 | 0.5301678E-01 | 0.2004133E+01 | 0.7802975E-01 | 0.3723100E-01 | -0.3725663E-01 | -0.2563128E-04 |
| 43 | -2.681212 | 1.058259 | 0.381651 | 0.1387144E+00 | 0.5154651E+00 | 0.9601441E+00 | 0.4969159E+01 | 0.5129702E-01 | 0.1926370E+00 | -0.2564078E+00 | -0.6377074E-01 |
| 45 | -1.899243 | 0.778289 | 3.146001 | 0.2300347E+00 | 0.9032778E+00 | 0.3006929E+01 | 0.6588411E+01 | 0.5258564E-02 | 0.3985115E+00 | -0.5712036E+00 | -0.1726921E+00 |
| 47 | -2.095766 | -0.630493 | 2.798131 | 0.1356542E+00 | 0.5085753E+00 | 0.9324299E+00 | 0.4852661E+01 | 0.1396951E+00 | 0.1875935E+00 | -0.2480432E+00 | -0.6044969E-01 |
| 48 | -1.587601 | -2.104402 | -0.509681 | 0.2017925E+00 | 0.5555592E+00 | 0.1566199E+01 | 0.8611085E+01 | 0.2695130E-02 | 0.2919252E+00 | -0.4449606E+00 | -0.1530354E+00 |
| 49 | -1.092563 | 0.979147 | 1.885740 | 0.8801039E-01 | 0.3331856E+00 | 0.3517444E+00 | 0.3601500E+01 | 0.1760136E-01 | 0.1055296E+00 | -0.1277628E+00 | -0.2223320E-01 |
| 50 | 0.524111 | 0.989890 | -1.571933 | 0.7310986E-01 | 0.3056509E+00 | 0.2581077E+00 | 0.2881912E+01 | 0.4861040E-01 | 0.8764427E-01 | -0.9887582E-01 | -0.1123155E-01 |
| 53 | -0.623211 | 1.745451 | -1.986169 | 0.1243814E+00 | 0.4713661E+00 | 0.7655905E+00 | 0.4530858E+01 | 0.4780821E-01 | 0.1675482E+00 | -0.2172549E+00 | -0.4970669E-01 |
| 56 | -0.685448 | -0.050317 | 2.912907 | 0.1513769E+00 | 0.6032871E+00 | 0.1221813E+01 | 0.4911210E+01 | 0.1087944E+00 | 0.2240007E+00 | -0.2971797E+00 | -0.7317897E-01 |
| 58 | -0.728735 | 0.435060 | -1.967366 | 0.8797141E-01 | 0.3325722E+00 | 0.3508085E+00 | 0.3605480E+01 | 0.1704036E-01 | 0.1053905E+00 | -0.1276379E+00 | -0.2224742E-01 |
| 59 | -0.267621 | -1.879029 | -0.845626 | 0.1796306E+00 | 0.4701016E+00 | 0.1189857E+01 | 0.8382792E+01 | 0.2230791E-01 | 0.2425488E+00 | -0.3675721E+00 | -0.1250234E+00 |
| 62 | 0.519184 | -1.111752 | 1.626511 | 0.5078494E-01 | 0.2004979E+00 | 0.1032284E+00 | 0.2393654E+01 | 0.1844389E-01 | 0.5341311E-01 | -0.5670173E-01 | -0.3288620E-02 |
| 65 | 0.290875 | -0.076834 | 0.178797 | 0.1113662E-01 | 0.4073758E-01 | 0.2650802E-02 | 0.9394505E+00 | 0.1105066E+01 | 0.8384219E-02 | -0.6584043E-02 | 0.1800176E-02 |
| 66 | 0.547570 | 1.867971 | -2.824500 | 0.1362421E+00 | 0.5098785E+00 | 0.9402871E+00 | 0.4875270E+01 | 0.1322915E+00 | 0.1885545E+00 | -0.2496395E+00 | -0.6108492E-01 |
| 67 | 0.173091 | 1.767507 | 1.041898 | 0.1526321E+00 | 0.3550667E+00 | 0.7475002E+00 | 0.8460185E+01 | 0.1902306E-01 | 0.1843415E+00 | -0.2799164E+00 | -0.9557486E-01 |
| 69 | 0.770896 | -0.699934 | 2.811410 | 0.1176131E+00 | 0.4409114E+00 | 0.6851359E+00 | 0.4412535E+01 | 0.1502988E-01 | 0.1545493E+00 | -0.1988707E+00 | -0.4432143E-01 |
| 70 | 0.608019 | 0.346251 | -2.674890 | 0.1541736E+00 | 0.6155286E+00 | 0.1273934E+01 | 0.4962662E+01 | 0.1110317E+00 | 0.2298656E+00 | -0.3058491E+00 | -0.7598347E-01 |
| 73 | 1.249810 | -2.083326 | 2.447186 | 0.2296416E+00 | 0.8888134E+00 | 0.2943075E+01 | 0.6676572E+01 | 0.2255601E-01 | 0.3953950E+00 | -0.5685867E+00 | -0.1731917E+00 |
| 74 | 1.025751 | 1.358798 | 0.070849 | 0.1622613E+00 | 0.4018214E+00 | 0.9142177E+00 | 0.8278248E+01 | 0.2718041E-01 | 0.2055693E+00 | -0.3106832E+00 | -0.1051139E+00 |
| 76 | 1.432705 | 1.379523 | 1.316645 | 0.1797958E+00 | 0.4705650E+00 | 0.1191906E+01 | 0.8387376E+01 | 0.2280522E-01 | 0.2428777E+00 | -0.3681142E+00 | -0.1252365E+00 |
| 77 | 1.211936 | 2.590947 | 0.693354 | 0.2019105E+00 | 0.5561860E+00 | 0.1569259E+01 | 0.8609769E+01 | 0.3001538E-02 | 0.2922240E+00 | -0.4454015E+00 | -0.1531775E+00 |
| 78 | 0.875127 | 2.934077 | -3.641664 | 0.3362424E+00 | -0.1726867E+01 | 0.6301404E+01 | -0.6487964E+01 | 0.2468825E-02 | 0.1790159E+00 | -0.7897484E+00 | -0.6107325E+00 |
| 79 | 1.331990 | -1.620213 | -1.230073 | 0.7903472E-01 | 0.3157658E+00 | 0.2901505E+00 | 0.3176469E+01 | 0.1531088E-01 | 0.9442015E-01 | -0.1098988E+00 | -0.1547869E-01 |
| 80 | 1.713836 | -0.647072 | -2.091915 | 0.1150597E+00 | 0.4323582E+00 | 0.6541363E+00 | 0.4338183E+01 | 0.1497578E-01 | 0.1502117E+00 | -0.1923339E+00 | -0.4212220E-01 |
| 81 | 1.674872 | -0.058750 | -0.955974 | 0.5203997E-01 | 0.2058649E+00 | 0.1096533E+00 | 0.2428059E+01 | 0.2300369E-01 | 0.5513799E-01 | -0.5880975E-01 | -0.3671766E-02 |
| 82 | 1.713751 | -0.086681 | 2.053837 | 0.7859177E-01 | 0.3137567E+00 | 0.2862268E+00 | 0.3167003E+01 | 0.1474815E-01 | 0.9369565E-01 | -0.1089521E+00 | -0.1525647E-01 |
| 83 | 2.697694 | -1.803003 | -1.711641 | 0.2353765E+00 | 0.8742615E+00 | 0.3011587E+01 | 0.7072568E+01 | 0.2196871E-01 | 0.4033467E+00 | -0.5881279E+00 | -0.1847813E+00 |
| 84 | 2.007957 | -1.317817 | 1.371528 | 0.1422643E+00 | 0.5794772E+00 | 0.1113203E+01 | 0.4610379E+01 | 0.2481536E-01 | 0.2078966E+00 | -0.2709239E+00 | -0.6302730E-01 |
| 85 | 2.363245 | -1.245622 | -0.297038 | 0.1434194E+00 | 0.5840589E+00 | 0.1132751E+01 | 0.4636280E+01 | 0.2554208E-01 | 0.2101707E+00 | -0.2743266E+00 | -0.6415596E-01 |
| 86 | 2.271008 | -1.141042 | 2.896557 | 0.2354706E+00 | 0.8730676E+00 | 0.3010374E+01 | 0.7086957E+01 | 0.2167617E-01 | 0.4033193E+00 | -0.5883717E+00 | -0.1850524E+00 |
| 87 | -3.246984 | 1.578686 | -0.925246 | 0.2235425E+00 | 0.8201857E+00 | 0.2667103E+01 | 0.6917797E+01 | 0.1189894E-01 | 0.3731092E+00 | -0.5411719E+00 | -0.1680628E+00 |
| 89 | -1.012869 | -0.440860 | 1.739347 | 0.7343075E-01 | 0.3071304E+00 | 0.2609360E+00 | 0.2889040E+01 | 0.4849400E-01 | 0.8815974E-01 | -0.9953688E-01 | -0.1137714E-01 |
| 90 | -1.164536 | -0.884065 | -0.968016 | 0.1526169E+00 | 0.3549310E+00 | 0.7470097E+00 | 0.8462012E+01 | 0.1961567E-01 | 0.1842981E+00 | -0.2798634E+00 | -0.9556535E-01 |
| 91 | -0.543266 | 1.029162 | -3.336468 | 0.2300600E+00 | 0.9017071E+00 | 0.3002230E+01 | 0.6601096E+01 | 0.4539211E-02 | 0.3982952E+00 | -0.5711636E+00 | -0.1728684E+00 |
| 92 | -0.727033 | -1.312431 | 0.243746 | 0.1627643E+00 | 0.4031084E+00 | 0.9208272E+00 | 0.8294493E+01 | 0.2694833E-01 | 0.2065005E+00 | -0.3122240E+00 | -0.1057234E+00 |
| 93 | 3.027713 | -0.416788 | -1.389630 | 0.2296919E+00 | 0.8888308E+00 | 0.2943831E+01 | 0.6678880E+01 | 0.2270358E-01 | 0.3954882E+00 | -0.5687687E+00 | -0.1732805E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 37 | -1.795668 | -0.295122 | 0.177009 | 0.1098667E-01 | 0.4099513E-01 | 0.1515101E-02 | 0.9126921E+00 | -0.1601663E+01 | 0.8391519E-02 | -0.6534255E-02 | 0.1857264E-02 |
| 39 | -1.805317 | 1.285055 | 0.852048 | 0.2886269E-01 | 0.1134898E+00 | 0.1459077E-01 | 0.1648989E+01 | -0.2122687E+01 | 0.2671260E-01 | -0.2505276E-01 | 0.1659842E-02 |
| 40 | 0.314878 | 0.707925 | 2.092307 | 0.1136117E-01 | 0.4730414E-01 | 0.1492524E-02 | 0.8364102E+00 | -0.1268399E+01 | 0.9532592E-02 | -0.7239150E-02 | 0.2293442E-02 |
| 42 | 0.102461 | -0.724676 | -1.759777 | 0.1134823E-01 | 0.4722662E-01 | 0.1480536E-02 | 0.8361928E+00 | -0.1263968E+01 | 0.9516544E-02 | -0.7226432E-02 | 0.2290112E-02 |
| 44 | 0.254616 | 0.259490 | 0.632264 | 0.1029761E-01 | 0.3710673E-01 | 0.1385679E-02 | 0.9051518E+00 | -0.1925917E+01 | 0.7583923E-02 | -0.5891163E-02 | 0.1692760E-02 |
| 51 | -0.298320 | 1.886747 | -0.308749 | 0.1096214E-01 | 0.4091297E-01 | 0.1505153E-02 | 0.9111250E+00 | -0.1595872E+01 | 0.8372030E-02 | -0.6515817E-02 | 0.1856213E-02 |
| 54 | 0.107968 | -0.255308 | -0.291749 | 0.1042041E-01 | 0.3742878E-01 | 0.1437822E-02 | 0.9152691E+00 | -0.2022782E+01 | 0.7665522E-02 | -0.5973849E-02 | 0.1691673E-02 |
| 55 | 0.862003 | -1.413361 | 0.239167 | 0.9664536E-02 | 0.3982443E-01 | 0.1074143E-02 | 0.7587498E+00 | -0.1281780E+01 | 0.7896438E-02 | -0.5836768E-02 | 0.2059670E-02 |
| 60 | 0.315445 | -0.485249 | -0.804993 | 0.1046434E-01 | 0.3708310E-01 | 0.1175942E-02 | 0.9303019E+00 | -0.1437485E+01 | 0.7617953E-02 | -0.5965131E-02 | 0.1652822E-02 |
| 61 | 0.420979 | 0.249583 | 1.207731 | 0.1026124E-01 | 0.3636153E-01 | 0.1108058E-02 | 0.9182699E+00 | -0.1396461E+01 | 0.7451493E-02 | -0.5812603E-02 | 0.1638890E-02 |
| 63 | 0.109176 | -0.759371 | 2.116365 | 0.3261424E-01 | 0.1322440E+00 | 0.2141858E-01 | 0.1734800E+01 | -0.2533033E+01 | 0.3159970E-01 | -0.3013840E-01 | 0.1461298E-02 |
| 71 | 1.330682 | 0.075270 | -1.595558 | 0.3272676E-01 | 0.1327027E+00 | 0.2155620E-01 | 0.1738756E+01 | -0.2527041E+01 | 0.3173118E-01 | -0.3028668E-01 | 0.1444493E-02 |
| 72 | 0.958214 | -0.511465 | 0.301439 | 0.7502839E-02 | 0.2845713E-01 | 0.4307887E-03 | 0.6963026E+00 | -0.1026291E+01 | 0.5568471E-02 | -0.4022659E-02 | 0.1545812E-02 |
| 75 | 1.723488 | -0.002971 | 0.502112 | 0.9741224E-02 | 0.4019387E-01 | 0.1091177E-02 | 0.7617442E+00 | -0.1279426E+01 | 0.7974706E-02 | -0.5900943E-02 | 0.2073762E-02 |
| 88 | -1.530819 | 1.111267 | -1.219472 | 0.2907172E-01 | 0.1144672E+00 | 0.1498766E-01 | 0.1654690E+01 | -0.2161497E+01 | 0.2696985E-01 | -0.2532291E-01 | 0.1646942E-02 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 46 | -0.638246 | 0.528267 | 0.014576 | 0.5831342E-02 | 0.2301772E-01 | 0.2394477E-03 | 0.5655857E+00 | -0.7838750E-02 | 0.4378724E-02 | -0.3003018E-02 | 0.1375706E-02 |
| 52 | 0.913641 | -0.610308 | 0.187976 | 0.7496720E-02 | 0.2834194E-01 | 0.4123260E-03 | 0.6981828E+00 | -0.9483263E+00 | 0.5548150E-02 | -0.4010816E-02 | 0.1537334E-02 |
| 57 | 0.298153 | 0.318604 | 1.620422 | 0.9871216E-02 | 0.3852444E-01 | 0.6453057E-03 | 0.8125085E+00 | -0.6749187E+00 | 0.7724966E-02 | -0.5818823E-02 | 0.1906143E-02 |
| 64 | 0.315335 | -0.473633 | -1.271701 | 0.9972817E-02 | 0.3917525E-01 | 0.6549371E-03 | 0.8127640E+00 | -0.6558386E+00 | 0.7855885E-02 | -0.5917957E-02 | 0.1937928E-02 |
| 68 | 1.011063 | -0.379754 | 0.448160 | 0.7490531E-02 | 0.2826437E-01 | 0.4074639E-03 | 0.6991358E+00 | -0.9316647E+00 | 0.5534088E-02 | -0.4002084E-02 | 0.1532004E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 70 | 1 | 2 | 1.887446 | 1.888330 | 27 |
| 2 | 53 | 1 | 10 | 1.979524 | 1.980434 | 25 |
| 3 | 66 | 1 | 15 | 1.945494 | 1.946606 | 28 |
| 4 | 91 | 1 | 16 | 1.730844 | 1.730874 | 22 |
| 5 | 50 | 1 | 23 | 2.192561 | 2.194356 | 25 |
| 6 | 58 | 1 | 26 | 2.122662 | 2.124696 | 25 |
| 7 | 80 | 2 | 3 | 2.032770 | 2.033154 | 25 |
| 8 | 85 | 3 | 4 | 1.930123 | 1.930636 | 25 |
| 9 | 93 | 3 | 13 | 1.759809 | 1.759846 | 24 |
| 10 | 83 | 3 | 14 | 1.750922 | 1.750944 | 25 |
| 11 | 81 | 3 | 23 | 2.350047 | 2.351878 | 27 |
| 12 | 79 | 3 | 30 | 2.183769 | 2.186377 | 27 |
| 13 | 84 | 4 | 5 | 1.933251 | 1.933760 | 24 |
| 14 | 69 | 5 | 6 | 2.024337 | 2.024735 | 27 |
| 15 | 73 | 5 | 11 | 1.759881 | 1.759915 | 24 |
| 16 | 86 | 5 | 12 | 1.750804 | 1.750827 | 24 |
| 17 | 82 | 5 | 22 | 2.186251 | 2.188861 | 26 |
| 18 | 62 | 5 | 29 | 2.360153 | 2.362062 | 31 |
| 19 | 56 | 6 | 7 | 1.894978 | 1.895875 | 25 |
| 20 | 38 | 7 | 8 | 1.970830 | 1.971714 | 26 |
| 21 | 45 | 7 | 19 | 1.730816 | 1.730844 | 27 |
| 22 | 47 | 7 | 20 | 1.947371 | 1.948395 | 24 |
| 23 | 49 | 7 | 21 | 2.122387 | 2.124434 | 25 |
| 24 | 89 | 7 | 29 | 2.190670 | 2.192445 | 25 |
| 25 | 43 | 8 | 9 | 1.934036 | 1.934668 | 26 |
| 26 | 33 | 9 | 10 | 1.927439 | 1.928064 | 25 |
| 27 | 36 | 9 | 17 | 1.743974 | 1.744013 | 25 |
| 28 | 87 | 9 | 18 | 1.743848 | 1.743882 | 22 |
| 29 | 34 | 9 | 21 | 2.479613 | 2.481072 | 29 |
| 30 | 41 | 9 | 26 | 2.474376 | 2.475856 | 29 |
| 31 | 78 | 15 | 32 | 0.979232 | 0.979420 | 18 |
| 32 | 35 | 20 | 31 | 0.979136 | 0.979326 | 20 |
| 33 | 67 | 21 | 25 | 1.784173 | 1.784453 | 25 |
| 34 | 76 | 22 | 25 | 1.713056 | 1.713198 | 24 |
| 35 | 74 | 23 | 25 | 1.755485 | 1.755583 | 25 |
| 36 | 65 | 23 | 29 | 3.005315 | 3.007371 | 33 |
| 37 | 77 | 24 | 25 | 1.660899 | 1.660915 | 23 |
| 38 | 90 | 26 | 28 | 1.784224 | 1.784512 | 22 |
| 39 | 48 | 27 | 28 | 1.661175 | 1.661184 | 22 |
| 40 | 92 | 28 | 29 | 1.754308 | 1.754407 | 23 |
| 41 | 59 | 28 | 30 | 1.713435 | 1.713578 | 23 |
Timing
| Factor | |
|---|---|
| Cpu | 40895.27 |
| System | 126.79 |
| Elapsed | 41250.43 |
Report data
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