GENERAL INFO
| Title: | /AsMoW As01Mo04W05O34-3H-iso-2593 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115665 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H3AsMo4O34W5 |
| 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: | -6 |
| 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 | 0.52 |
| System | 0.06 |
| Elapsed | 0.89 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.00 |
| System | 0.05 |
| Elapsed | 1.48 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.08 |
| System | 0.04 |
| Elapsed | 1.45 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.70 |
| System | 0.03 |
| Elapsed | 1.08 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.81 |
| System | 0.05 |
| Elapsed | 2.21 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -302.0396 | eV |
| Kinetic Energy | 359.0585 | eV |
| Coulomb (Steric+OrbInt) Energy | -71.2959 | eV |
| XC Energy | -334.2361 | eV |
| Solvation | -44.5723 | eV |
| Total Bonding Energy | -393.0854 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000063889 |
| Orthogonalized Fragments: | 0.00042418039802 |
| SCF: | 0.00024173575856 |
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 |
|---|---|---|---|
| -16.77338800 | 0.26910446 | -2.77553050 | 17.00360350 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 71.62562218 | 20.12027492 | -0.13796533 | -27.85218043 | 3.39913492 | -43.77344174 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 3.920857 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 48.546 | 40.572 | 196.355 | 285.474 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 122.141 | 123.919 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 188.054 | 194.016 | |
| G (kJ.mol-1 // kcal.mol-1) | -37762.1 // -9025.4 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| W | 0.634939 | -3.054298 | -1.884186 |
| W | -0.470054 | 3.121123 | 1.714261 |
| W | -0.087835 | -0.125380 | 3.594160 |
| W | 0.415042 | -3.084780 | 1.862535 |
| W | -0.463209 | 3.141432 | -1.707549 |
| O | -0.075064 | 0.102007 | -5.320802 |
| O | 3.907645 | 3.623260 | 0.021403 |
| O | 0.010473 | 0.137127 | 5.330065 |
| O | 0.471586 | -0.728753 | -1.372262 |
| O | -1.995992 | 0.021334 | -0.005874 |
| O | 0.215465 | 1.634467 | 0.006838 |
| O | 0.436453 | -0.758123 | 1.382641 |
| O | -1.300641 | -3.131949 | 1.371654 |
| O | 0.068890 | 1.710879 | -2.933751 |
| O | -1.817784 | -0.230154 | 3.290305 |
| O | 2.943181 | 1.344351 | -1.370911 |
| O | -2.180929 | 2.244871 | -1.594677 |
| O | 3.216583 | -0.872638 | -0.015596 |
| O | -2.194952 | 2.255027 | 1.571359 |
| O | 0.986185 | -3.298706 | 0.011323 |
| O | 0.069214 | 1.711400 | 2.909655 |
| O | -1.240768 | -3.114718 | -1.352291 |
| O | 2.936084 | 1.305978 | 1.291922 |
| O | -1.844592 | -0.255353 | -3.230509 |
| O | 2.048629 | -0.161719 | -3.431403 |
| O | -0.878188 | 4.424209 | -2.813518 |
| O | 1.373105 | 3.512900 | -1.356524 |
| O | 0.203579 | -2.077935 | 3.517720 |
| O | 2.462547 | -2.416464 | -2.058184 |
| O | -0.862452 | 4.002961 | -0.004794 |
| O | 2.452941 | -2.449069 | 2.076775 |
| O | 0.710226 | -4.684180 | 2.523534 |
| O | 2.061479 | -0.096565 | 3.384370 |
| O | 0.164682 | -2.118639 | -3.476279 |
| O | 1.373652 | 3.531356 | 1.341623 |
| O | 0.861040 | -4.667425 | -2.517884 |
| O | 4.671337 | -0.653264 | -2.502380 |
| O | -0.885442 | 4.412753 | 2.809234 |
| O | 4.666084 | -0.744073 | 2.481491 |
| Mo | 3.016451 | -0.700317 | 1.920888 |
| Mo | -0.139914 | -0.103366 | -3.584456 |
| Mo | 2.523993 | 2.572675 | 0.023968 |
| Mo | 3.033925 | -0.548803 | -1.926483 |
| As | -0.313097 | -0.031425 | -0.000898 |
| H | -2.223719 | 1.375074 | 1.086685 |
| H | -2.214463 | 1.370704 | -1.100964 |
| H | -1.376617 | -3.093896 | -0.358030 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 47 |
| 3,-1 | 68 |
| 3,+1 | 32 |
| 3,+3 | 10 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 0.634939 | -3.054298 | -1.884186 | 0.4361415E+07 |
| 2 | -0.470054 | 3.121123 | 1.714261 | 0.4361414E+07 |
| 3 | -0.087835 | -0.125380 | 3.594160 | 0.4361415E+07 |
| 4 | 0.415042 | -3.084780 | 1.862535 | 0.4361415E+07 |
| 5 | -0.463209 | 3.141432 | -1.707549 | 0.4361414E+07 |
| 6 | -0.075064 | 0.102007 | -5.320802 | 0.3193704E+03 |
| 7 | 3.907645 | 3.623260 | 0.021403 | 0.3194116E+03 |
| 8 | 0.010473 | 0.137127 | 5.330065 | 0.3192343E+03 |
| 9 | 0.471586 | -0.728753 | -1.372262 | 0.3190400E+03 |
| 10 | -1.995992 | 0.021334 | -0.005874 | 0.3192335E+03 |
| 11 | 0.215465 | 1.634467 | 0.006838 | 0.3189812E+03 |
| 12 | 0.436453 | -0.758123 | 1.382641 | 0.3190281E+03 |
| 13 | -1.300641 | -3.131949 | 1.371654 | 0.3191952E+03 |
| 14 | 0.068890 | 1.710879 | -2.933751 | 0.3188990E+03 |
| 15 | -1.817784 | -0.230154 | 3.290305 | 0.3192772E+03 |
| 16 | 2.943181 | 1.344351 | -1.370911 | 0.3190039E+03 |
| 17 | -2.180929 | 2.244871 | -1.594677 | 0.3187211E+03 |
| 18 | 3.216583 | -0.872638 | -0.015596 | 0.3189955E+03 |
| 19 | -2.194952 | 2.255027 | 1.571359 | 0.3187213E+03 |
| 20 | 0.986185 | -3.298706 | 0.011323 | 0.3188477E+03 |
| 21 | 0.069214 | 1.711400 | 2.909655 | 0.3188298E+03 |
| 22 | -1.240768 | -3.114718 | -1.352291 | 0.3187131E+03 |
| 23 | 2.936084 | 1.305978 | 1.291922 | 0.3190909E+03 |
| 24 | -1.844592 | -0.255353 | -3.230509 | 0.3194306E+03 |
| 25 | 2.048629 | -0.161719 | -3.431403 | 0.3191607E+03 |
| 26 | -0.878188 | 4.424209 | -2.813518 | 0.3192913E+03 |
| 27 | 1.373105 | 3.512900 | -1.356524 | 0.3190057E+03 |
| 28 | 0.203579 | -2.077935 | 3.517720 | 0.3189051E+03 |
| 29 | 2.462547 | -2.416464 | -2.058184 | 0.3189904E+03 |
| 30 | -0.862452 | 4.002961 | -0.004794 | 0.3189440E+03 |
| 31 | 2.452941 | -2.449069 | 2.076775 | 0.3190968E+03 |
| 32 | 0.710226 | -4.684180 | 2.523534 | 0.3192430E+03 |
| 33 | 2.061479 | -0.096565 | 3.384370 | 0.3191024E+03 |
| 34 | 0.164682 | -2.118639 | -3.476279 | 0.3189949E+03 |
| 35 | 1.373652 | 3.531356 | 1.341623 | 0.3189960E+03 |
| 36 | 0.861040 | -4.667425 | -2.517884 | 0.3192743E+03 |
| 37 | 4.671337 | -0.653264 | -2.502380 | 0.3193994E+03 |
| 38 | -0.885442 | 4.412753 | 2.809234 | 0.3192934E+03 |
| 39 | 4.666084 | -0.744073 | 2.481491 | 0.3193798E+03 |
| 40 | 3.016451 | -0.700317 | 1.920888 | 0.1240650E+06 |
| 41 | -0.139914 | -0.103366 | -3.584456 | 0.1240648E+06 |
| 42 | 2.523993 | 2.572675 | 0.023968 | 0.1240649E+06 |
| 43 | 3.033925 | -0.548803 | -1.926483 | 0.1240650E+06 |
| 44 | -0.313097 | -0.031425 | -0.000898 | 0.4276098E+05 |
| 45 | -2.223719 | 1.375074 | 1.086685 | 0.4316001E+00 |
| 46 | -2.214463 | 1.370704 | -1.100964 | 0.4321969E+00 |
| 47 | -1.376617 | -3.093896 | -0.358030 | 0.4366907E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 48 | -1.952564 | 0.953338 | -2.371029 | 0.8588125E-02 | 0.3413646E-01 | 0.2022802E-02 | 0.7270404E+00 | 0.2194918E+00 | 0.6723518E-02 | -0.4912921E-02 | 0.1810597E-02 |
| 50 | -2.104916 | 0.935967 | -0.733670 | 0.4270726E-01 | 0.1155314E+00 | 0.7054903E-01 | 0.3112308E+01 | 0.5135713E-02 | 0.3423729E-01 | -0.3959173E-01 | -0.5354437E-02 |
| 51 | -2.110895 | 0.938988 | 0.719770 | 0.4240105E-01 | 0.1146820E+00 | 0.6932504E-01 | 0.3097982E+01 | 0.4446283E-02 | 0.3391712E-01 | -0.3916374E-01 | -0.5246614E-02 |
| 53 | -1.945416 | 0.976947 | 2.391444 | 0.8037291E-02 | 0.3169242E-01 | 0.1718587E-02 | 0.7011978E+00 | 0.1870836E+00 | 0.6208014E-02 | -0.4492923E-02 | 0.1715091E-02 |
| 57 | -2.204855 | 1.565841 | -1.210644 | 0.3100871E+00 | -0.1560240E+01 | 0.5346165E+01 | -0.6274241E+01 | 0.9335995E-03 | 0.1478484E+00 | -0.6857568E+00 | -0.5379084E+00 |
| 58 | -2.215089 | 1.571549 | 1.194370 | 0.3094699E+00 | -0.1555044E+01 | 0.5321081E+01 | -0.6274338E+01 | 0.1052015E-02 | 0.1473623E+00 | -0.6834857E+00 | -0.5361233E+00 |
| 60 | 0.515313 | 3.323887 | -1.508680 | 0.1570978E+00 | 0.6207327E+00 | 0.1330025E+01 | 0.5077600E+01 | 0.4664440E-01 | 0.2347818E+00 | -0.3143804E+00 | -0.7959862E-01 |
| 61 | -1.372055 | 2.638544 | 1.618742 | 0.1472357E+00 | 0.5685995E+00 | 0.1141740E+01 | 0.4975406E+01 | 0.9525883E-01 | 0.2126421E+00 | -0.2831344E+00 | -0.7049226E-01 |
| 62 | -1.360652 | 2.642174 | -1.627986 | 0.1451682E+00 | 0.5630626E+00 | 0.1109822E+01 | 0.4907298E+01 | 0.9216001E-01 | 0.2089736E+00 | -0.2771815E+00 | -0.6820794E-01 |
| 72 | -1.328483 | -3.107079 | 0.220877 | 0.4192576E-01 | 0.1183436E+00 | 0.7152604E-01 | 0.2946252E+01 | 0.1289054E-01 | 0.3425187E-01 | -0.3891782E-01 | -0.4665954E-02 |
| 73 | -1.344089 | -3.098399 | -0.581744 | 0.3118489E+00 | -0.1549422E+01 | 0.5319580E+01 | -0.6377988E+01 | 0.5799472E-02 | 0.1535211E+00 | -0.6943978E+00 | -0.5408767E+00 |
| 74 | -1.129276 | -0.006255 | -0.003408 | 0.1929727E+00 | 0.5072374E+00 | 0.1359710E+01 | 0.8754439E+01 | 0.7870482E-02 | 0.2695637E+00 | -0.4123180E+00 | -0.1427543E+00 |
| 75 | -1.653398 | -0.014342 | 1.671040 | 0.5558420E-02 | 0.2018241E-01 | 0.5451184E-03 | 0.5955148E+00 | 0.3530942E+01 | 0.3864523E-02 | -0.2683444E-02 | 0.1181079E-02 |
| 76 | -1.020955 | -0.183075 | 3.427581 | 0.2296848E+00 | 0.8879910E+00 | 0.2943928E+01 | 0.6684853E+01 | 0.1545424E-01 | 0.3953355E+00 | -0.5686733E+00 | -0.1733378E+00 |
| 84 | -0.351670 | -3.080029 | -1.577598 | 0.1431301E+00 | 0.5384749E+00 | 0.1050734E+01 | 0.5011867E+01 | 0.1114212E+00 | 0.2021943E+00 | -0.2697700E+00 | -0.6757562E-01 |
| 85 | -1.049321 | -0.187168 | -3.392245 | 0.2209874E+00 | 0.8464004E+00 | 0.2685847E+01 | 0.6576321E+01 | 0.1925331E-01 | 0.3729918E+00 | -0.5343834E+00 | -0.1613917E+00 |
| 88 | -0.694420 | 3.819170 | 2.304926 | 0.2394365E+00 | 0.8945909E+00 | 0.3134991E+01 | 0.7111689E+01 | 0.4133645E-02 | 0.4141840E+00 | -0.6047202E+00 | -0.1905363E+00 |
| 89 | -0.669761 | 3.582264 | -0.794657 | 0.1412492E+00 | 0.5469155E+00 | 0.1035313E+01 | 0.4826915E+01 | 0.4114523E-01 | 0.2011490E+00 | -0.2655692E+00 | -0.6442015E-01 |
| 90 | -0.687345 | 3.834626 | -2.304302 | 0.2392718E+00 | 0.8912753E+00 | 0.3123212E+01 | 0.7129963E+01 | 0.2423525E-02 | 0.4133276E+00 | -0.6038363E+00 | -0.1905087E+00 |
| 91 | -0.129347 | 2.340195 | -0.832625 | 0.4965644E-01 | 0.1935810E+00 | 0.9522193E-01 | 0.2388048E+01 | 0.1474524E-01 | 0.5152519E-01 | -0.5465514E-01 | -0.3129946E-02 |
| 92 | -0.671591 | 3.571579 | 0.793816 | 0.1336550E+00 | 0.5192715E+00 | 0.9186780E+00 | 0.4636539E+01 | 0.3795207E-01 | 0.1868629E+00 | -0.2439079E+00 | -0.5704500E-01 |
| 93 | -0.132566 | 2.330595 | 0.841455 | 0.5160463E-01 | 0.2013886E+00 | 0.1046753E+00 | 0.2447520E+01 | 0.1337825E-01 | 0.5410236E-01 | -0.5785759E-01 | -0.3755222E-02 |
| 94 | -0.103813 | 0.004832 | -4.511705 | 0.2202265E+00 | 0.8113234E+00 | 0.2590617E+01 | 0.6821322E+01 | 0.1700033E-01 | 0.3658164E+00 | -0.5288018E+00 | -0.1629855E+00 |
| 95 | 1.717147 | -0.634743 | -1.641267 | 0.2643712E-01 | 0.1042853E+00 | 0.2160671E-01 | 0.1550293E+01 | 0.1215746E+00 | 0.2411724E-01 | -0.2216317E-01 | 0.1954075E-02 |
| 96 | -0.192020 | 2.358877 | 2.340286 | 0.1453088E+00 | 0.6058011E+00 | 0.1177690E+01 | 0.4568460E+01 | 0.1276694E-01 | 0.2162826E+00 | -0.2811149E+00 | -0.6483233E-01 |
| 97 | -0.507325 | -3.107196 | 1.593437 | 0.2155566E+00 | 0.8252569E+00 | 0.2553327E+01 | 0.6470823E+01 | 0.1671250E-01 | 0.3600466E+00 | -0.5137790E+00 | -0.1537324E+00 |
| 98 | -0.007566 | 0.843535 | 3.218493 | 0.1306566E+00 | 0.5412417E+00 | 0.9362919E+00 | 0.4283255E+01 | 0.3550513E-02 | 0.1868018E+00 | -0.2382932E+00 | -0.5149137E-01 |
| 99 | -0.035222 | 0.847805 | -3.226760 | 0.1323648E+00 | 0.5431779E+00 | 0.9393005E+00 | 0.4361394E+01 | 0.9300006E-02 | 0.1892385E+00 | -0.2426826E+00 | -0.5344405E-01 |
| 100 | -0.059902 | 0.768146 | 0.003613 | 0.1666109E+00 | 0.4170566E+00 | 0.9783360E+00 | 0.8335351E+01 | 0.4368586E-02 | 0.2143558E+00 | -0.3244475E+00 | -0.1100917E+00 |
| 105 | 0.071777 | -1.157096 | 3.533821 | 0.1321649E+00 | 0.5061360E+00 | 0.8920897E+00 | 0.4668812E+01 | 0.3459036E-01 | 0.1828166E+00 | -0.2390992E+00 | -0.5628258E-01 |
| 107 | 0.027806 | -1.155876 | -3.506654 | 0.1065855E+00 | 0.4022164E+00 | 0.5430072E+00 | 0.4105036E+01 | 0.2645491E-01 | 0.1358324E+00 | -0.1711107E+00 | -0.3527832E-01 |
| 108 | -0.189075 | 2.369646 | -2.347828 | 0.1341459E+00 | 0.5532251E+00 | 0.9802968E+00 | 0.4378653E+01 | 0.1187349E-01 | 0.1931367E+00 | -0.2479671E+00 | -0.5483043E-01 |
| 110 | 0.535859 | -1.855149 | -1.595201 | 0.4804018E-01 | 0.1898065E+00 | 0.9029344E-01 | 0.2304852E+01 | 0.2456851E-01 | 0.4986259E-01 | -0.5227355E-01 | -0.2410956E-02 |
| 111 | 0.414189 | -1.883868 | 1.590356 | 0.4943333E-01 | 0.1946171E+00 | 0.9675371E-01 | 0.2357574E+01 | 0.1990752E-01 | 0.5155385E-01 | -0.5445343E-01 | -0.2899581E-02 |
| 112 | 0.157382 | -0.407203 | -2.432901 | 0.4724547E-01 | 0.1866475E+00 | 0.8986215E-01 | 0.2279597E+01 | 0.1788433E-01 | 0.4883628E-01 | -0.5101070E-01 | -0.2174416E-02 |
| 113 | 0.061340 | -0.370353 | -0.661444 | 0.1745052E+00 | 0.4415717E+00 | 0.1093788E+01 | 0.8504048E+01 | 0.1186194E-01 | 0.2300598E+00 | -0.3497266E+00 | -0.1196668E+00 |
| 114 | 0.043875 | -0.383281 | 0.665647 | 0.1720854E+00 | 0.4315669E+00 | 0.1052613E+01 | 0.8501030E+01 | 0.1157070E-01 | 0.2247930E+00 | -0.3416942E+00 | -0.1169012E+00 |
| 115 | 0.165911 | -0.432237 | 2.438263 | 0.5164859E-01 | 0.2017778E+00 | 0.1067254E+00 | 0.2446267E+01 | 0.1412421E-01 | 0.5419640E-01 | -0.5794835E-01 | -0.3751952E-02 |
| 116 | 1.000463 | -0.137055 | -3.485424 | 0.7294113E-01 | 0.2943112E+00 | 0.2479904E+00 | 0.2981448E+01 | 0.5505668E-02 | 0.8561326E-01 | -0.9764873E-01 | -0.1203546E-01 |
| 118 | 0.510809 | 3.323995 | 1.503790 | 0.1495347E+00 | 0.5920612E+00 | 0.1197395E+01 | 0.4903239E+01 | 0.4384140E-01 | 0.2196359E+00 | -0.2912565E+00 | -0.7162062E-01 |
| 119 | 0.712505 | -3.185936 | 0.876499 | 0.1374398E+00 | 0.5643328E+00 | 0.1037274E+01 | 0.4469567E+01 | 0.1261158E-01 | 0.1991523E+00 | -0.2572213E+00 | -0.5806906E-01 |
| 120 | 0.574677 | -3.947989 | 2.220127 | 0.2323967E+00 | 0.8621804E+00 | 0.2925317E+01 | 0.7020989E+01 | 0.1227279E-01 | 0.3959200E+00 | -0.5762949E+00 | -0.1803749E+00 |
| 121 | 0.807284 | -3.171837 | -0.872129 | 0.1390578E+00 | 0.5801912E+00 | 0.1073463E+01 | 0.4433032E+01 | 0.1304343E-01 | 0.2038655E+00 | -0.2626831E+00 | -0.5881766E-01 |
| 122 | 0.381465 | -2.538775 | -2.720882 | 0.1571680E+00 | 0.6223674E+00 | 0.1335849E+01 | 0.5068040E+01 | 0.6575091E-01 | 0.2351522E+00 | -0.3147125E+00 | -0.7956033E-01 |
| 123 | 0.304238 | -2.532731 | 2.730020 | 0.1409679E+00 | 0.5482486E+00 | 0.1037553E+01 | 0.4799205E+01 | 0.4869100E-01 | 0.2010063E+00 | -0.2649505E+00 | -0.6394419E-01 |
| 125 | 2.733117 | 1.887604 | 0.687172 | 0.1707543E+00 | 0.7082377E+00 | 0.1638175E+01 | 0.5113522E+01 | 0.4237251E-01 | 0.2689391E+00 | -0.3608189E+00 | -0.9187973E-01 |
| 128 | 1.343557 | 2.072202 | 0.014454 | 0.3587066E-01 | 0.1435161E+00 | 0.4703658E-01 | 0.1873318E+01 | 0.1571432E-01 | 0.3512149E-01 | -0.3436395E-01 | 0.7575384E-03 |
| 132 | 1.690444 | -0.723969 | 1.646375 | 0.2597932E-01 | 0.1030050E+00 | 0.2076442E-01 | 0.1524525E+01 | 0.1190504E+00 | 0.2371056E-01 | -0.2166988E-01 | 0.2040679E-02 |
| 135 | 2.975340 | 0.441974 | -1.617600 | 0.1211448E+00 | 0.4975906E+00 | 0.7761512E+00 | 0.4107547E+01 | 0.1712059E-01 | 0.1680933E+00 | -0.2117890E+00 | -0.4369565E-01 |
| 136 | 1.600107 | -2.697891 | -1.969784 | 0.1419020E+00 | 0.5719827E+00 | 0.1085100E+01 | 0.4650979E+01 | 0.4192518E-01 | 0.2061754E+00 | -0.2693552E+00 | -0.6317977E-01 |
| 137 | 1.480376 | -2.733159 | 1.969542 | 0.8610555E-01 | 0.3442395E+00 | 0.3548046E+00 | 0.3361020E+01 | 0.3017501E-02 | 0.1055814E+00 | -0.1251029E+00 | -0.1952153E-01 |
| 139 | 1.902903 | 3.051462 | -0.694793 | 0.1094237E+00 | 0.4313171E+00 | 0.5930129E+00 | 0.3999468E+01 | 0.3097276E-01 | 0.1437628E+00 | -0.1796963E+00 | -0.3593353E-01 |
| 140 | 1.901645 | 3.063712 | 0.708840 | 0.1187170E+00 | 0.4658007E+00 | 0.7075648E+00 | 0.4242296E+01 | 0.4302342E-01 | 0.1599695E+00 | -0.2034887E+00 | -0.4351928E-01 |
| 143 | 2.714112 | -1.526521 | -1.986540 | 0.1295604E+00 | 0.5061737E+00 | 0.8566528E+00 | 0.4516137E+01 | 0.3181203E-01 | 0.1796102E+00 | -0.2326770E+00 | -0.5306678E-01 |
| 144 | 2.701782 | -1.623169 | 1.997154 | 0.1724753E+00 | 0.6658459E+00 | 0.1582479E+01 | 0.5530752E+01 | 0.5735681E-01 | 0.2644172E+00 | -0.3623728E+00 | -0.9795569E-01 |
| 145 | 2.494201 | -0.343616 | -2.714547 | 0.1751308E+00 | 0.6781857E+00 | 0.1635936E+01 | 0.5570173E+01 | 0.5886979E-01 | 0.2704314E+00 | -0.3713164E+00 | -0.1008850E+00 |
| 146 | 3.107348 | -0.780101 | 0.897031 | 0.1273501E+00 | 0.5311660E+00 | 0.8753370E+00 | 0.4181977E+01 | 0.1640443E-01 | 0.1810828E+00 | -0.2293742E+00 | -0.4829133E-01 |
| 147 | 2.493950 | -0.377176 | 2.686321 | 0.1711214E+00 | 0.6540401E+00 | 0.1540862E+01 | 0.5557114E+01 | 0.4675887E-01 | 0.2604473E+00 | -0.3573847E+00 | -0.9693731E-01 |
| 148 | 2.735118 | 1.910818 | -0.704580 | 0.1445148E+00 | 0.5972687E+00 | 0.1143091E+01 | 0.4591599E+01 | 0.2178515E-01 | 0.2138122E+00 | -0.2783073E+00 | -0.6449505E-01 |
| 149 | 3.114735 | -0.710338 | -0.914869 | 0.1296433E+00 | 0.5491676E+00 | 0.9200346E+00 | 0.4167013E+01 | 0.6883903E-02 | 0.1868775E+00 | -0.2364630E+00 | -0.4958556E-01 |
| 150 | 3.262402 | 3.134799 | 0.022648 | 0.2274180E+00 | 0.8158718E+00 | 0.2721449E+01 | 0.7156475E+01 | 0.4030737E-02 | 0.3792606E+00 | -0.5545532E+00 | -0.1752926E+00 |
| 151 | 2.963194 | 0.344670 | 1.581021 | 0.8782566E-01 | 0.3634678E+00 | 0.3858595E+00 | 0.3289902E+01 | 0.9066697E-02 | 0.1104018E+00 | -0.1299368E+00 | -0.1953491E-01 |
| 152 | 3.908734 | -0.604881 | -2.234589 | 0.2267838E+00 | 0.8002927E+00 | 0.2669052E+01 | 0.7261914E+01 | 0.9804985E-02 | 0.3755345E+00 | -0.5509958E+00 | -0.1754613E+00 |
| 153 | 3.897632 | -0.723709 | 2.220693 | 0.2244799E+00 | 0.7941571E+00 | 0.2612938E+01 | 0.7194531E+01 | 0.5673506E-02 | 0.3704257E+00 | -0.5423120E+00 | -0.1718864E+00 |
| 154 | -1.741759 | -0.016674 | -1.654706 | 0.6111837E-02 | 0.2249065E-01 | 0.7415019E-03 | 0.6259853E+00 | 0.6223642E+00 | 0.4335058E-02 | -0.3047455E-02 | 0.1287603E-02 |
| 155 | 1.039410 | -0.114167 | 3.464872 | 0.8333532E-01 | 0.3350345E+00 | 0.3315072E+00 | 0.3270184E+01 | 0.5667787E-02 | 0.1014901E+00 | -0.1192216E+00 | -0.1773148E-01 |
| 156 | -0.033945 | 0.015503 | 4.531347 | 0.2306867E+00 | 0.8580577E+00 | 0.2886871E+01 | 0.6968419E+01 | 0.1894964E-01 | 0.3921474E+00 | -0.5697803E+00 | -0.1776329E+00 |
| 157 | 0.757021 | -3.925394 | -2.226962 | 0.2371746E+00 | 0.8757630E+00 | 0.3045485E+01 | 0.7150564E+01 | 0.2686329E-02 | 0.4068855E+00 | -0.5948302E+00 | -0.1879447E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 49 | -1.863144 | 0.330290 | -1.722835 | 0.5881108E-02 | 0.2192416E-01 | 0.4966012E-03 | 0.6022664E+00 | -0.1974859E+01 | 0.4204202E-02 | -0.2927363E-02 | 0.1276839E-02 |
| 52 | -1.833594 | 0.319173 | 1.733684 | 0.5386379E-02 | 0.1975392E-01 | 0.4025570E-03 | 0.5773705E+00 | -0.1994194E+01 | 0.3767543E-02 | -0.2596605E-02 | 0.1170938E-02 |
| 54 | 0.510485 | -1.745713 | -0.004512 | 0.8267820E-02 | 0.3310425E-01 | 0.8170298E-03 | 0.7036896E+00 | -0.1373693E+01 | 0.6488005E-02 | -0.4699947E-02 | 0.1788058E-02 |
| 55 | -1.827788 | 2.434487 | -0.009622 | 0.6874994E-02 | 0.2939834E-01 | 0.7443111E-03 | 0.5826542E+00 | -0.1486080E+01 | 0.5613435E-02 | -0.3877284E-02 | 0.1736151E-02 |
| 56 | -1.555317 | -0.040539 | 1.667452 | 0.5554862E-02 | 0.2023722E-01 | 0.5021803E-03 | 0.5932682E+00 | -0.5300701E+01 | 0.3873124E-02 | -0.2686943E-02 | 0.1186181E-02 |
| 64 | -1.171020 | 1.413182 | -0.696062 | 0.1227527E-01 | 0.4907355E-01 | 0.2065007E-02 | 0.9172418E+00 | -0.1537217E+01 | 0.1005444E-01 | -0.7840488E-02 | 0.2213949E-02 |
| 65 | -1.180943 | 1.410018 | 0.688097 | 0.1232062E-01 | 0.4935042E-01 | 0.2074424E-02 | 0.9177195E+00 | -0.1528193E+01 | 0.1011215E-01 | -0.7886688E-02 | 0.2225458E-02 |
| 66 | -1.537562 | 1.132358 | 2.490501 | 0.7336348E-02 | 0.3249967E-01 | 0.9356333E-03 | 0.5873100E+00 | -0.1577294E+01 | 0.6211920E-02 | -0.4298922E-02 | 0.1912999E-02 |
| 68 | 0.049895 | 0.888348 | 1.542526 | 0.9029253E-02 | 0.3544862E-01 | 0.9755092E-03 | 0.7610857E+00 | -0.1414006E+01 | 0.7032247E-02 | -0.5202338E-02 | 0.1829909E-02 |
| 69 | -1.513661 | 1.123924 | -2.492733 | 0.7647595E-02 | 0.3393945E-01 | 0.9954688E-03 | 0.6027212E+00 | -0.1540088E+01 | 0.6508910E-02 | -0.4532957E-02 | 0.1975953E-02 |
| 70 | 0.055530 | 0.917233 | -1.543114 | 0.8836107E-02 | 0.3441128E-01 | 0.9168551E-03 | 0.7562764E+00 | -0.1410534E+01 | 0.6819565E-02 | -0.5036310E-02 | 0.1783255E-02 |
| 71 | 1.559669 | -0.673547 | 0.026062 | 0.6394895E-02 | 0.2468510E-01 | 0.4783072E-03 | 0.6150360E+00 | -0.1425985E+01 | 0.4746777E-02 | -0.3322278E-02 | 0.1424499E-02 |
| 78 | -1.431578 | -0.086104 | -1.650550 | 0.5988707E-02 | 0.2210717E-01 | 0.5393581E-03 | 0.6156045E+00 | -0.2349535E+01 | 0.4251581E-02 | -0.2976370E-02 | 0.1275211E-02 |
| 80 | -0.337197 | 2.782872 | -0.003453 | 0.2840151E-01 | 0.1102362E+00 | 0.1705390E-01 | 0.1652689E+01 | -0.4610022E+01 | 0.2596379E-01 | -0.2436853E-01 | 0.1595258E-02 |
| 81 | 1.553750 | -1.408885 | 1.709211 | 0.2086737E-01 | 0.7892300E-01 | 0.8341099E-02 | 0.1380986E+01 | -0.3863247E+01 | 0.1769515E-01 | -0.1565954E-01 | 0.2035603E-02 |
| 83 | -0.474899 | -3.155508 | 0.046901 | 0.1471147E-01 | 0.6782923E-01 | 0.3635119E-02 | 0.8973388E+00 | -0.1435289E+01 | 0.1384095E-01 | -0.1072459E-01 | 0.3116361E-02 |
| 86 | 1.062075 | 2.481625 | -0.496931 | 0.2508521E-01 | 0.9663735E-01 | 0.1114833E-01 | 0.1532843E+01 | -0.2387563E+01 | 0.2227830E-01 | -0.2039727E-01 | 0.1881034E-02 |
| 87 | 2.064090 | -2.051633 | 0.117329 | 0.5099443E-02 | 0.2082249E-01 | 0.5399236E-03 | 0.4999788E+00 | -0.6822172E+01 | 0.3904199E-02 | -0.2602775E-02 | 0.1301424E-02 |
| 101 | 1.410456 | -0.466481 | -2.239933 | 0.2223816E-01 | 0.8643525E-01 | 0.1082039E-01 | 0.1402019E+01 | -0.8768205E+01 | 0.1945520E-01 | -0.1730159E-01 | 0.2153611E-02 |
| 102 | 1.421063 | 0.629954 | 0.904395 | 0.5773261E-02 | 0.2226816E-01 | 0.3792133E-03 | 0.5749509E+00 | -0.1397444E+01 | 0.4244823E-02 | -0.2922605E-02 | 0.1322218E-02 |
| 103 | 1.426335 | 0.693114 | -0.905430 | 0.5854176E-02 | 0.2242633E-01 | 0.3732745E-03 | 0.5842937E+00 | -0.1368983E+01 | 0.4283703E-02 | -0.2960824E-02 | 0.1322879E-02 |
| 104 | 0.281009 | -1.400149 | 2.423230 | 0.3039380E-01 | 0.1264059E+00 | 0.2365278E-01 | 0.1613692E+01 | -0.1136107E+02 | 0.2956682E-01 | -0.2753218E-01 | 0.2034648E-02 |
| 106 | 0.243760 | -1.201608 | -2.523259 | 0.2812983E-01 | 0.1122571E+00 | 0.1653699E-01 | 0.1597145E+01 | -0.3156185E+01 | 0.2617997E-01 | -0.2429567E-01 | 0.1884305E-02 |
| 109 | 1.521501 | 1.279563 | -2.242502 | 0.4991710E-02 | 0.2039915E-01 | 0.4568879E-03 | 0.4925119E+00 | -0.2379449E+01 | 0.3818476E-02 | -0.2537164E-02 | 0.1281311E-02 |
| 117 | 0.614927 | 3.433417 | -0.002798 | 0.1248883E-01 | 0.5907074E-01 | 0.1979180E-02 | 0.7842307E+00 | -0.1118353E+01 | 0.1177533E-01 | -0.8782985E-02 | 0.2992349E-02 |
| 126 | 1.436246 | -1.456381 | -2.850946 | 0.1163871E-01 | 0.5378209E-01 | 0.1771005E-02 | 0.7658612E+00 | -0.1184770E+01 | 0.1067992E-01 | -0.7914309E-02 | 0.2765607E-02 |
| 127 | 1.514463 | 1.342958 | 2.153149 | 0.4832671E-02 | 0.1953063E-01 | 0.4429798E-03 | 0.4873891E+00 | -0.3046409E+01 | 0.3651730E-02 | -0.2420803E-02 | 0.1230927E-02 |
| 130 | 1.652053 | -1.269592 | -1.706123 | 0.2101884E-01 | 0.7889861E-01 | 0.7213212E-02 | 0.1398165E+01 | -0.2301597E+01 | 0.1774616E-01 | -0.1576766E-01 | 0.1978498E-02 |
| 131 | 1.454849 | -1.469208 | 2.850627 | 0.1163299E-01 | 0.5324233E-01 | 0.1736086E-02 | 0.7729921E+00 | -0.1186386E+01 | 0.1058855E-01 | -0.7866520E-02 | 0.2722032E-02 |
| 133 | 1.461601 | -0.507449 | 2.169698 | 0.2220600E-01 | 0.8449612E-01 | 0.9490782E-02 | 0.1430739E+01 | -0.3627123E+01 | 0.1911985E-01 | -0.1711567E-01 | 0.2004181E-02 |
| 134 | 1.052937 | 2.484595 | 0.509795 | 0.2544372E-01 | 0.9847038E-01 | 0.1173863E-01 | 0.1540311E+01 | -0.2478110E+01 | 0.2273152E-01 | -0.2084545E-01 | 0.1886073E-02 |
| 142 | 2.997264 | 0.595667 | -0.043411 | 0.1247560E-01 | 0.6143357E-01 | 0.2569411E-02 | 0.7527368E+00 | -0.1280939E+01 | 0.1216573E-01 | -0.8973073E-02 | 0.3192659E-02 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 59 | 1.548614 | -1.564802 | 0.018228 | 0.4056576E-02 | 0.1648451E-01 | 0.1164110E-03 | 0.4313234E+00 | -0.2574504E+00 | 0.3043675E-02 | -0.1966223E-02 | 0.1077453E-02 |
| 63 | -1.566376 | 2.066026 | -0.007543 | 0.6522342E-02 | 0.2783859E-01 | 0.3993218E-03 | 0.5636011E+00 | -0.6652427E+00 | 0.5293509E-02 | -0.3627371E-02 | 0.1666138E-02 |
| 67 | -1.156669 | 0.650950 | 1.760498 | 0.4456541E-02 | 0.1728060E-01 | 0.1218943E-03 | 0.4812650E+00 | -0.4945838E+00 | 0.3226622E-02 | -0.2133095E-02 | 0.1093527E-02 |
| 77 | -1.116103 | 0.664668 | -1.755882 | 0.4579617E-02 | 0.1774542E-01 | 0.1245962E-03 | 0.4904282E+00 | -0.4811884E+00 | 0.3320189E-02 | -0.2204023E-02 | 0.1116166E-02 |
| 79 | 0.586205 | 3.263206 | -0.001559 | 0.1242299E-01 | 0.5779830E-01 | 0.1479576E-02 | 0.7944653E+00 | -0.8195263E+00 | 0.1154633E-01 | -0.8643088E-02 | 0.2903244E-02 |
| 82 | 1.181283 | 1.013690 | 1.627717 | 0.3879352E-02 | 0.1589311E-01 | 0.1093608E-03 | 0.4152755E+00 | -0.2969583E+00 | 0.2923852E-02 | -0.1874427E-02 | 0.1049425E-02 |
| 124 | 1.164973 | 1.066606 | -1.619449 | 0.3939282E-02 | 0.1597870E-01 | 0.1092261E-03 | 0.4237407E+00 | -0.3096166E+00 | 0.2945235E-02 | -0.1895794E-02 | 0.1049441E-02 |
| 129 | 1.318317 | -1.337990 | -2.643137 | 0.1141698E-01 | 0.5162476E-01 | 0.1116492E-02 | 0.7726934E+00 | -0.6471942E+00 | 0.1026622E-01 | -0.7626240E-02 | 0.2639976E-02 |
| 138 | 1.328562 | -1.363894 | 2.626967 | 0.1138811E-01 | 0.5124270E-01 | 0.1075725E-02 | 0.7751762E+00 | -0.6528618E+00 | 0.1019554E-01 | -0.7580402E-02 | 0.2615137E-02 |
| 141 | 1.734211 | 0.333459 | -0.005019 | 0.3715933E-02 | 0.1437597E-01 | 0.8642423E-04 | 0.4273227E+00 | -0.5025321E+00 | 0.2651960E-02 | -0.1709929E-02 | 0.9420315E-03 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 110 | 1 | 13 | 2.386820 | 2.388626 | 27 |
| 2 | 121 | 1 | 24 | 1.943209 | 1.943764 | 25 |
| 3 | 84 | 1 | 26 | 1.950600 | 1.951639 | 26 |
| 4 | 136 | 1 | 33 | 1.943517 | 1.944076 | 25 |
| 5 | 122 | 1 | 39 | 1.905612 | 1.906227 | 25 |
| 6 | 157 | 1 | 41 | 1.747820 | 1.747828 | 23 |
| 7 | 94 | 2 | 5 | 1.749652 | 1.749687 | 24 |
| 8 | 93 | 3 | 15 | 2.365454 | 2.367050 | 29 |
| 9 | 61 | 3 | 23 | 1.935410 | 1.936914 | 27 |
| 10 | 96 | 3 | 25 | 1.925382 | 1.925876 | 25 |
| 11 | 92 | 3 | 34 | 1.971487 | 1.972051 | 26 |
| 12 | 118 | 3 | 40 | 1.925202 | 1.925769 | 25 |
| 13 | 88 | 3 | 43 | 1.743509 | 1.743516 | 23 |
| 14 | 132 | 4 | 16 | 2.636179 | 2.637685 | 29 |
| 15 | 146 | 4 | 22 | 1.954410 | 1.955071 | 27 |
| 16 | 151 | 4 | 27 | 2.104110 | 2.104713 | 29 |
| 17 | 144 | 4 | 35 | 1.843902 | 1.844324 | 24 |
| 18 | 147 | 4 | 38 | 1.848855 | 1.849421 | 24 |
| 19 | 153 | 4 | 44 | 1.742837 | 1.742864 | 24 |
| 20 | 112 | 5 | 13 | 2.378832 | 2.380614 | 27 |
| 21 | 99 | 5 | 18 | 1.938685 | 1.939147 | 25 |
| 22 | 85 | 5 | 28 | 1.747657 | 1.747738 | 24 |
| 23 | 116 | 5 | 29 | 2.194664 | 2.195425 | 27 |
| 24 | 107 | 5 | 39 | 2.041031 | 2.041743 | 25 |
| 25 | 150 | 6 | 8 | 1.737305 | 1.737324 | 26 |
| 26 | 128 | 6 | 15 | 2.491953 | 2.493460 | 29 |
| 27 | 148 | 6 | 20 | 1.905305 | 1.905869 | 27 |
| 28 | 125 | 6 | 27 | 1.839034 | 1.839576 | 23 |
| 29 | 139 | 6 | 31 | 2.028380 | 2.029144 | 25 |
| 30 | 140 | 6 | 40 | 1.994635 | 1.995455 | 27 |
| 31 | 156 | 7 | 9 | 1.758392 | 1.758416 | 26 |
| 32 | 115 | 7 | 16 | 2.359250 | 2.360921 | 27 |
| 33 | 76 | 7 | 19 | 1.759554 | 1.759586 | 24 |
| 34 | 98 | 7 | 25 | 1.966461 | 1.966772 | 26 |
| 35 | 105 | 7 | 32 | 1.975661 | 1.976250 | 24 |
| 36 | 155 | 7 | 38 | 2.159720 | 2.160342 | 30 |
| 37 | 111 | 10 | 16 | 2.375730 | 2.377315 | 27 |
| 38 | 97 | 10 | 17 | 1.785148 | 1.785211 | 26 |
| 39 | 119 | 10 | 24 | 1.949091 | 1.949431 | 25 |
| 40 | 123 | 10 | 32 | 1.948869 | 1.949489 | 25 |
| 41 | 137 | 10 | 35 | 2.145475 | 2.146055 | 27 |
| 42 | 120 | 10 | 37 | 1.755600 | 1.755620 | 24 |
| 43 | 95 | 11 | 13 | 2.627760 | 2.629333 | 29 |
| 44 | 135 | 11 | 20 | 1.975076 | 1.975754 | 25 |
| 45 | 149 | 11 | 22 | 1.946721 | 1.947385 | 27 |
| 46 | 145 | 11 | 29 | 1.839953 | 1.840500 | 22 |
| 47 | 143 | 11 | 33 | 1.957543 | 1.958199 | 25 |
| 48 | 152 | 11 | 42 | 1.738876 | 1.738891 | 25 |
| 49 | 91 | 12 | 15 | 2.381316 | 2.383035 | 28 |
| 50 | 108 | 12 | 18 | 1.957851 | 1.958351 | 25 |
| 51 | 62 | 12 | 21 | 1.940908 | 1.942470 | 28 |
| 52 | 90 | 12 | 30 | 1.743815 | 1.743822 | 23 |
| 53 | 60 | 12 | 31 | 1.906111 | 1.906655 | 27 |
| 54 | 89 | 12 | 34 | 1.949616 | 1.950145 | 25 |
| 55 | 113 | 13 | 36 | 1.727030 | 1.727099 | 22 |
| 56 | 75 | 14 | 19 | 3.310558 | 3.367347 | 37 |
| 57 | 154 | 14 | 28 | 3.240024 | 3.274156 | 35 |
| 58 | 74 | 14 | 36 | 1.683729 | 1.683829 | 24 |
| 59 | 51 | 14 | 45 | 1.754467 | 1.760679 | 25 |
| 60 | 50 | 14 | 46 | 1.751500 | 1.757536 | 27 |
| 61 | 100 | 15 | 36 | 1.747750 | 1.747763 | 24 |
| 62 | 114 | 16 | 36 | 1.733233 | 1.733291 | 24 |
| 63 | 72 | 17 | 47 | 1.731770 | 1.735000 | 25 |
| 64 | 53 | 19 | 23 | 3.045185 | 3.053332 | 36 |
| 65 | 48 | 21 | 28 | 3.006691 | 3.015961 | 34 |
| 66 | 57 | 21 | 46 | 1.004513 | 1.004598 | 20 |
| 67 | 58 | 23 | 45 | 1.005014 | 1.005103 | 21 |
| 68 | 73 | 26 | 47 | 1.003715 | 1.003798 | 20 |
Timing
| Factor | |
|---|---|
| Cpu | 139644.26 |
| System | 288.03 |
| Elapsed | 140568.86 |
Report data
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