GENERAL INFO
| Title: | /AsTaW As01Ta04W05O34-1H-iso-201606 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/114747 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HAsO34Ta4W5 |
| 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: | -12 |
| 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 | 0.54 |
| System | 0.04 |
| Elapsed | 12.87 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.01 |
| System | 0.06 |
| Elapsed | 14.98 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 2.00 |
| System | 0.05 |
| Elapsed | 17.29 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.80 |
| System | 0.06 |
| Elapsed | 15.50 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.68 |
| System | 0.06 |
| Elapsed | 12.48 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -292.6710 | eV |
| Kinetic Energy | 355.1500 | eV |
| Coulomb (Steric+OrbInt) Energy | 94.3001 | eV |
| XC Energy | -387.9120 | eV |
| Solvation | -177.9219 | eV |
| Total Bonding Energy | -409.0548 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000052144 |
| Orthogonalized Fragments: | 0.00034654296052 |
| SCF: | 0.00025745783697 |
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 |
|---|---|---|---|
| -35.76050412 | -10.04346440 | 2.14951058 | 37.20625253 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 60.01400026 | 111.33651428 | -6.73270086 | 7.00101335 | 4.97162371 | -67.01501361 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 3.147292 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 49.016 | 41.064 | 215.333 | 305.413 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 105.915 | 107.693 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 190.253 | 196.214 | |
| G (kJ.mol-1 // kcal.mol-1) | -39395.7 // -9415.8 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| Ta | 1.867601 | -2.707320 | 1.748553 |
| Ta | -1.722762 | 2.616987 | 1.912465 |
| Ta | 3.673259 | -0.180443 | -0.007433 |
| Ta | -0.136653 | -0.031303 | -3.627767 |
| O | 2.761597 | -3.742244 | -2.902756 |
| O | 2.812049 | 3.850921 | -2.440017 |
| O | -2.751291 | 3.958935 | 2.598412 |
| O | 1.291173 | -1.136326 | -0.002507 |
| O | -1.579803 | -1.158578 | 0.003162 |
| O | -0.127342 | 0.858337 | -1.392962 |
| O | -0.102940 | 0.847548 | 1.401694 |
| O | -1.486882 | -1.129430 | 3.403537 |
| O | 1.258518 | -1.272560 | -2.902269 |
| O | -3.206716 | 1.337748 | 1.362472 |
| O | 2.922909 | 1.237218 | -1.291084 |
| O | -1.544897 | -1.186441 | -3.529493 |
| O | 2.991343 | 1.236446 | 1.355246 |
| O | -3.141320 | 1.353105 | -1.447420 |
| O | 1.209700 | -1.173843 | 2.961485 |
| O | -1.649829 | 3.044518 | -0.040198 |
| O | 0.254926 | -3.578817 | 1.795032 |
| O | 1.569165 | 3.013861 | 0.040486 |
| O | 0.276980 | -3.494860 | -1.706135 |
| O | 3.562161 | -1.481886 | -1.431998 |
| O | 0.236101 | -0.083076 | -5.434744 |
| O | 1.426277 | 1.606582 | -3.471564 |
| O | -1.370203 | 1.561832 | 3.555971 |
| O | 3.614902 | -1.445673 | 1.416637 |
| O | -1.362145 | 1.635585 | -3.538637 |
| O | 1.347557 | 1.575515 | 3.467020 |
| O | 0.154386 | -0.084318 | 5.372262 |
| O | 0.054026 | 3.496891 | 2.138776 |
| O | 2.417454 | -3.493162 | -0.047512 |
| O | 0.019190 | 3.438555 | -2.085456 |
| O | 2.842580 | -3.738071 | 2.933471 |
| O | 5.451480 | 0.274652 | -0.059986 |
| O | -2.754191 | 3.905724 | -2.554162 |
| O | 2.859141 | 3.809012 | 2.508971 |
| W | -1.835443 | 2.517779 | -1.896911 |
| W | 1.762633 | 2.541070 | 1.898484 |
| W | 1.874604 | -2.694944 | -1.744668 |
| W | 1.710637 | 2.549304 | -1.904535 |
| W | -0.126037 | -0.002901 | 3.602511 |
| As | -0.216227 | -0.229263 | -0.001690 |
| H | -3.132368 | 1.169834 | 0.383354 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 45 |
| 3,-1 | 63 |
| 3,+1 | 27 |
| 3,+3 | 8 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 1.867601 | -2.707320 | 1.748553 | 0.3882647E+07 |
| 2 | -1.722762 | 2.616987 | 1.912465 | 0.3882647E+07 |
| 3 | 3.673259 | -0.180443 | -0.007433 | 0.3882647E+07 |
| 4 | -0.136653 | -0.031303 | -3.627767 | 0.3882647E+07 |
| 5 | 2.761597 | -3.742244 | -2.902756 | 0.3190754E+03 |
| 6 | 2.812049 | 3.850921 | -2.440017 | 0.3190967E+03 |
| 7 | -2.751291 | 3.958935 | 2.598412 | 0.3190209E+03 |
| 8 | 1.291173 | -1.136326 | -0.002507 | 0.3190105E+03 |
| 9 | -1.579803 | -1.158578 | 0.003162 | 0.3191693E+03 |
| 10 | -0.127342 | 0.858337 | -1.392962 | 0.3190212E+03 |
| 11 | -0.102940 | 0.847548 | 1.401694 | 0.3190128E+03 |
| 12 | -1.486882 | -1.129430 | 3.403537 | 0.3191660E+03 |
| 13 | 1.258518 | -1.272560 | -2.902269 | 0.3187918E+03 |
| 14 | -3.206716 | 1.337748 | 1.362472 | 0.3186330E+03 |
| 15 | 2.922909 | 1.237218 | -1.291084 | 0.3188626E+03 |
| 16 | -1.544897 | -1.186441 | -3.529493 | 0.3190340E+03 |
| 17 | 2.991343 | 1.236446 | 1.355246 | 0.3188814E+03 |
| 18 | -3.141320 | 1.353105 | -1.447420 | 0.3191173E+03 |
| 19 | 1.209700 | -1.173843 | 2.961485 | 0.3188225E+03 |
| 20 | -1.649829 | 3.044518 | -0.040198 | 0.3188233E+03 |
| 21 | 0.254926 | -3.578817 | 1.795032 | 0.3190309E+03 |
| 22 | 1.569165 | 3.013861 | 0.040486 | 0.3188667E+03 |
| 23 | 0.276980 | -3.494860 | -1.706135 | 0.3191511E+03 |
| 24 | 3.562161 | -1.481886 | -1.431998 | 0.3188738E+03 |
| 25 | 0.236101 | -0.083076 | -5.434744 | 0.3189768E+03 |
| 26 | 1.426277 | 1.606582 | -3.471564 | 0.3189903E+03 |
| 27 | -1.370203 | 1.561832 | 3.555971 | 0.3188516E+03 |
| 28 | 3.614902 | -1.445673 | 1.416637 | 0.3188915E+03 |
| 29 | -1.362145 | 1.635585 | -3.538637 | 0.3188608E+03 |
| 30 | 1.347557 | 1.575515 | 3.467020 | 0.3189446E+03 |
| 31 | 0.154386 | -0.084318 | 5.372262 | 0.3190874E+03 |
| 32 | 0.054026 | 3.496891 | 2.138776 | 0.3188683E+03 |
| 33 | 2.417454 | -3.493162 | -0.047512 | 0.3188339E+03 |
| 34 | 0.019190 | 3.438555 | -2.085456 | 0.3189097E+03 |
| 35 | 2.842580 | -3.738071 | 2.933471 | 0.3189720E+03 |
| 36 | 5.451480 | 0.274652 | -0.059986 | 0.3189922E+03 |
| 37 | -2.754191 | 3.905724 | -2.554162 | 0.3190962E+03 |
| 38 | 2.859141 | 3.809012 | 2.508971 | 0.3191065E+03 |
| 39 | -1.835443 | 2.517779 | -1.896911 | 0.4361415E+07 |
| 40 | 1.762633 | 2.541070 | 1.898484 | 0.4361415E+07 |
| 41 | 1.874604 | -2.694944 | -1.744668 | 0.4361415E+07 |
| 42 | 1.710637 | 2.549304 | -1.904535 | 0.4361415E+07 |
| 43 | -0.126037 | -0.002901 | 3.602511 | 0.4361415E+07 |
| 44 | -0.216227 | -0.229263 | -0.001690 | 0.4276106E+05 |
| 45 | -3.132368 | 1.169834 | 0.383354 | 0.4469352E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 46 | -3.139201 | 1.257931 | -0.244877 | 0.3305121E-01 | 0.1018025E+00 | 0.4235200E-01 | 0.2304096E+01 | 0.6352952E-02 | 0.2674053E-01 | -0.2803043E-01 | -0.1289903E-02 |
| 47 | -2.329070 | 0.196602 | 0.543772 | 0.6655319E-02 | 0.2345849E-01 | 0.8985988E-03 | 0.6917163E+00 | 0.1830569E+00 | 0.4585857E-02 | -0.3307092E-02 | 0.1278765E-02 |
| 52 | -0.904533 | 1.694974 | 1.621004 | 0.4082479E-01 | 0.1647045E+00 | 0.6742962E-01 | 0.2025105E+01 | 0.2845622E-01 | 0.4134842E-01 | -0.4152071E-01 | -0.1722890E-03 |
| 53 | -2.236937 | 0.238065 | -0.673854 | 0.5925331E-02 | 0.2044785E-01 | 0.6377022E-03 | 0.6538626E+00 | 0.6430257E+00 | 0.3965063E-02 | -0.2818162E-02 | 0.1146901E-02 |
| 55 | 0.802413 | 3.008953 | -1.992359 | 0.1522859E+00 | 0.5995031E+00 | 0.1234775E+01 | 0.4991768E+01 | 0.3526452E-01 | 0.2246081E+00 | -0.2993403E+00 | -0.7473227E-01 |
| 56 | -0.969616 | 1.655480 | -1.614994 | 0.4378460E-01 | 0.1627642E+00 | 0.6752252E-01 | 0.2302802E+01 | 0.2994915E-01 | 0.4274460E-01 | -0.4479815E-01 | -0.2053554E-02 |
| 58 | -2.497584 | 1.942188 | 1.606934 | 0.1148656E+00 | 0.4532916E+00 | 0.6930221E+00 | 0.4126217E+01 | 0.1023716E+00 | 0.1534811E+00 | -0.1936393E+00 | -0.4015818E-01 |
| 64 | -1.571354 | 2.039469 | -2.761867 | 0.1510869E+00 | 0.5871997E+00 | 0.1200728E+01 | 0.5029663E+01 | 0.4057212E-01 | 0.2209256E+00 | -0.2950513E+00 | -0.7412571E-01 |
| 65 | -2.533656 | 1.889607 | -1.651759 | 0.2035199E+00 | 0.7928311E+00 | 0.2283701E+01 | 0.6120364E+01 | 0.1640231E-01 | 0.3343225E+00 | -0.4704372E+00 | -0.1361147E+00 |
| 69 | -1.529057 | 2.049321 | 2.775991 | 0.1274383E+00 | 0.5192050E+00 | 0.8876903E+00 | 0.4283258E+01 | 0.3976978E-01 | 0.1791962E+00 | -0.2285911E+00 | -0.4939494E-01 |
| 71 | 0.643170 | 0.826461 | 3.516300 | 0.8315243E-01 | 0.3307624E+00 | 0.3248617E+00 | 0.3300314E+01 | 0.2756126E-01 | 0.1006112E+00 | -0.1185318E+00 | -0.1792062E-01 |
| 72 | -0.851122 | 2.989546 | -1.990183 | 0.1023228E+00 | 0.4074970E+00 | 0.5178441E+00 | 0.3785382E+01 | 0.1738203E-01 | 0.1321883E+00 | -0.1625024E+00 | -0.3031408E-01 |
| 73 | -1.731487 | 2.786913 | -0.907533 | 0.1422730E+00 | 0.5781902E+00 | 0.1101367E+01 | 0.4621111E+01 | 0.1463116E-01 | 0.2076934E+00 | -0.2708393E+00 | -0.6314586E-01 |
| 74 | -1.686173 | 2.830496 | 0.874570 | 0.1192329E+00 | 0.5108846E+00 | 0.8083049E+00 | 0.3895986E+01 | 0.1328650E-01 | 0.1680807E+00 | -0.2084403E+00 | -0.4035958E-01 |
| 75 | -0.776330 | 3.073416 | 2.027796 | 0.1234638E+00 | 0.5117347E+00 | 0.8422475E+00 | 0.4122251E+01 | 0.3171038E-01 | 0.1731849E+00 | -0.2184361E+00 | -0.4525122E-01 |
| 77 | -0.037006 | 3.011761 | 0.029715 | 0.6023368E-02 | 0.2378092E-01 | 0.8153516E-03 | 0.5778078E+00 | 0.2395788E+01 | 0.4536021E-02 | -0.3126810E-02 | 0.1409210E-02 |
| 79 | -0.879839 | -0.681661 | 0.000808 | 0.2055825E+00 | 0.5980477E+00 | 0.1715119E+01 | 0.8251268E+01 | 0.1363160E-02 | 0.3052851E+00 | -0.4610584E+00 | -0.1557732E+00 |
| 80 | -0.861043 | -0.607299 | 3.493935 | 0.2184983E+00 | 0.8515326E+00 | 0.2672047E+01 | 0.6414437E+01 | 0.5172133E-02 | 0.3695097E+00 | -0.5261362E+00 | -0.1566265E+00 |
| 82 | -0.777622 | 0.847521 | -3.569440 | 0.1019560E+00 | 0.4160986E+00 | 0.5496379E+00 | 0.3685004E+01 | 0.2135272E-01 | 0.1332383E+00 | -0.1624520E+00 | -0.2921366E-01 |
| 84 | -0.777774 | 0.828645 | 3.561027 | 0.1253493E+00 | 0.4786459E+00 | 0.7852143E+00 | 0.4519970E+01 | 0.1708156E-01 | 0.1699187E+00 | -0.2201759E+00 | -0.5025723E-01 |
| 85 | -0.137141 | 0.393545 | -2.461332 | 0.4544788E-01 | 0.1839766E+00 | 0.8771871E-01 | 0.2167903E+01 | 0.1502275E-01 | 0.4728125E-01 | -0.4856835E-01 | -0.1287096E-02 |
| 86 | 0.595066 | -0.690476 | -3.234308 | 0.1173343E+00 | 0.5046796E+00 | 0.7846097E+00 | 0.3839775E+01 | 0.1085333E-01 | 0.1648573E+00 | -0.2035446E+00 | -0.3868736E-01 |
| 90 | 0.025711 | -0.044416 | 4.554873 | 0.2105795E+00 | 0.7817177E+00 | 0.2374603E+01 | 0.6570371E+01 | 0.1466186E-01 | 0.3442936E+00 | -0.4931577E+00 | -0.1488642E+00 |
| 91 | 0.063601 | -0.057150 | -4.595043 | 0.1839401E+00 | 0.6977104E+00 | 0.1813940E+01 | 0.5875778E+01 | 0.2230562E-01 | 0.2871014E+00 | -0.3997751E+00 | -0.1126738E+00 |
| 93 | -0.172366 | 0.294047 | -0.669926 | 0.1596802E+00 | 0.3682026E+00 | 0.8247315E+00 | 0.8795853E+01 | 0.4122965E-02 | 0.1963111E+00 | -0.3005715E+00 | -0.1042604E+00 |
| 95 | -0.160694 | 0.287590 | 0.673080 | 0.1579889E+00 | 0.3630871E+00 | 0.8026417E+00 | 0.8762876E+01 | 0.8559499E-02 | 0.1930848E+00 | -0.2953979E+00 | -0.1023130E+00 |
| 96 | -0.116253 | 0.410075 | 2.456111 | 0.5245784E-01 | 0.1948208E+00 | 0.1044542E+00 | 0.2600131E+01 | 0.2909514E-01 | 0.5357679E-01 | -0.5844837E-01 | -0.4871581E-02 |
| 97 | 0.681147 | 0.824880 | -3.533733 | 0.6257407E-01 | 0.2631124E+00 | 0.1897513E+00 | 0.2583028E+01 | 0.1305820E-01 | 0.7216985E-01 | -0.7856160E-01 | -0.6391747E-02 |
| 100 | 0.508916 | -0.665474 | -0.003081 | 0.1627556E+00 | 0.3807796E+00 | 0.8705921E+00 | 0.8780096E+01 | 0.4311346E-02 | 0.2027667E+00 | -0.3103384E+00 | -0.1075718E+00 |
| 101 | 0.580492 | -0.628625 | 3.248882 | 0.1608994E+00 | 0.6587851E+00 | 0.1443165E+01 | 0.4978822E+01 | 0.9931090E-02 | 0.2464631E+00 | -0.3282299E+00 | -0.8176682E-01 |
| 104 | 0.775065 | 1.676295 | -1.626282 | 0.3337409E-01 | 0.1225881E+00 | 0.3422904E-01 | 0.1944677E+01 | 0.2997267E-01 | 0.3036443E-01 | -0.3008185E-01 | 0.2825828E-03 |
| 105 | 0.812560 | 1.666724 | 1.633556 | 0.3216694E-01 | 0.1169951E+00 | 0.3064427E-01 | 0.1916292E+01 | 0.8271015E-01 | 0.2884072E-01 | -0.2843266E-01 | 0.4080610E-03 |
| 106 | 1.014026 | -3.124106 | -1.720939 | 0.2133212E+00 | 0.8425119E+00 | 0.2557624E+01 | 0.6229128E+01 | 0.2099508E-02 | 0.3590901E+00 | -0.5075522E+00 | -0.1484621E+00 |
| 107 | 2.153024 | -3.112017 | 0.796111 | 0.1114161E+00 | 0.4498454E+00 | 0.6591977E+00 | 0.3951810E+01 | 0.2866479E-01 | 0.1490452E+00 | -0.1856291E+00 | -0.3658388E-01 |
| 108 | 1.003350 | -3.174586 | 1.772396 | 0.1888282E+00 | 0.7546690E+00 | 0.1996978E+01 | 0.5675028E+01 | 0.8292073E-02 | 0.3042268E+00 | -0.4197864E+00 | -0.1155596E+00 |
| 112 | 0.849149 | 3.034952 | 2.018139 | 0.1333139E+00 | 0.5264277E+00 | 0.9230902E+00 | 0.4554076E+01 | 0.9359250E-02 | 0.1876293E+00 | -0.2436516E+00 | -0.5602233E-01 |
| 113 | 1.539598 | -1.934817 | -2.351160 | 0.1432384E+00 | 0.5824393E+00 | 0.1117437E+01 | 0.4639399E+01 | 0.1005131E-01 | 0.2096636E+00 | -0.2737173E+00 | -0.6405374E-01 |
| 114 | 1.549907 | -1.885720 | -0.859542 | 0.4611248E-01 | 0.1736236E+00 | 0.7796242E-01 | 0.2353433E+01 | 0.2402152E-01 | 0.4596275E-01 | -0.4851960E-01 | -0.2556843E-02 |
| 115 | 1.537668 | -1.890804 | 0.860250 | 0.4326500E-01 | 0.1773947E+00 | 0.7956131E-01 | 0.2071256E+01 | 0.1530894E-01 | 0.4487535E-01 | -0.4540204E-01 | -0.5266836E-03 |
| 116 | 1.513945 | -1.897782 | 2.382116 | 0.1004421E+00 | 0.4345083E+00 | 0.5668738E+00 | 0.3441981E+01 | 0.4247898E-02 | 0.1347334E+00 | -0.1608398E+00 | -0.2610636E-01 |
| 117 | 1.550195 | 2.036281 | -2.736720 | 0.1825233E+00 | 0.6964419E+00 | 0.1785376E+01 | 0.5811106E+01 | 0.2836440E-01 | 0.2847027E+00 | -0.3952949E+00 | -0.1105922E+00 |
| 118 | 1.528656 | 2.016435 | 2.726427 | 0.1658009E+00 | 0.6383231E+00 | 0.1456427E+01 | 0.5401955E+01 | 0.3854605E-01 | 0.2500619E+00 | -0.3405430E+00 | -0.9048110E-01 |
| 119 | 1.634938 | 2.779969 | -0.871016 | 0.1198373E+00 | 0.4967882E+00 | 0.7687316E+00 | 0.4040438E+01 | 0.1349770E-01 | 0.1664331E+00 | -0.2086692E+00 | -0.4223606E-01 |
| 121 | 2.438714 | -0.646907 | -0.002863 | 0.3089664E-01 | 0.1235112E+00 | 0.3430892E-01 | 0.1697301E+01 | 0.4575733E-01 | 0.2932002E-01 | -0.2776224E-01 | 0.1557780E-02 |
| 123 | 2.352607 | 3.223885 | 2.227715 | 0.2158342E+00 | 0.7850282E+00 | 0.2460143E+01 | 0.6817026E+01 | 0.1491093E-02 | 0.3538196E+00 | -0.5113822E+00 | -0.1575626E+00 |
| 124 | 2.303098 | 3.249898 | -2.193426 | 0.2140248E+00 | 0.7813284E+00 | 0.2422529E+01 | 0.6753878E+01 | 0.9928318E-03 | 0.3500963E+00 | -0.5048604E+00 | -0.1547642E+00 |
| 125 | 1.657916 | 2.776745 | 0.905460 | 0.1463103E+00 | 0.6004405E+00 | 0.1175801E+01 | 0.4662310E+01 | 0.1339851E-01 | 0.2167167E+00 | -0.2833233E+00 | -0.6660661E-01 |
| 126 | 2.348137 | 1.844987 | -1.566051 | 0.1612940E+00 | 0.6630834E+00 | 0.1461858E+01 | 0.4966787E+01 | 0.1561202E-01 | 0.2477386E+00 | -0.3297064E+00 | -0.8196779E-01 |
| 127 | 2.410484 | 1.840260 | 1.596912 | 0.1678986E+00 | 0.6943292E+00 | 0.1600269E+01 | 0.5071379E+01 | 0.1965254E-01 | 0.2624385E+00 | -0.3512947E+00 | -0.8885618E-01 |
| 128 | 2.754723 | -2.047868 | -1.568772 | 0.9727592E-01 | 0.3869954E+00 | 0.4582262E+00 | 0.3663669E+01 | 0.8647596E-02 | 0.1235752E+00 | -0.1504015E+00 | -0.2682635E-01 |
| 131 | 2.779605 | -2.036905 | 1.567828 | 0.7871001E-01 | 0.3298924E+00 | 0.3122586E+00 | 0.3019656E+01 | 0.5892656E-02 | 0.9648880E-01 | -0.1105045E+00 | -0.1401570E-01 |
| 132 | 3.269726 | 0.570903 | -0.679886 | 0.1034296E+00 | 0.4541424E+00 | 0.6119230E+00 | 0.3458034E+01 | 0.8973525E-02 | 0.1411254E+00 | -0.1687152E+00 | -0.2758979E-01 |
| 133 | 3.307334 | 0.569563 | 0.704872 | 0.9674440E-01 | 0.4215230E+00 | 0.5264374E+00 | 0.3332997E+01 | 0.1368516E-01 | 0.1287928E+00 | -0.1522048E+00 | -0.2341204E-01 |
| 134 | 4.625563 | 0.062071 | -0.035486 | 0.1881411E+00 | 0.7112407E+00 | 0.1895945E+01 | 0.5985069E+01 | 0.2803478E-02 | 0.2959078E+00 | -0.4140055E+00 | -0.1180976E+00 |
| 135 | -2.329181 | 3.264850 | -2.251374 | 0.2126777E+00 | 0.7870023E+00 | 0.2418897E+01 | 0.6634990E+01 | 0.9242850E-02 | 0.3487401E+00 | -0.5007296E+00 | -0.1519895E+00 |
| 136 | -2.273630 | 3.336004 | 2.280791 | 0.1939417E+00 | 0.7383189E+00 | 0.2035036E+01 | 0.6064866E+01 | 0.6323316E-02 | 0.3096284E+00 | -0.4346770E+00 | -0.1250486E+00 |
| 137 | -0.893194 | -0.649470 | -3.575772 | 0.1937261E+00 | 0.7577325E+00 | 0.2078294E+01 | 0.5898533E+01 | 0.5477759E-02 | 0.3125183E+00 | -0.4356035E+00 | -0.1230852E+00 |
| 138 | 2.352963 | -3.257984 | -2.366904 | 0.2093810E+00 | 0.7741262E+00 | 0.2338746E+01 | 0.6571990E+01 | 0.1626297E-01 | 0.3410023E+00 | -0.4884730E+00 | -0.1474707E+00 |
| 139 | 2.157345 | -3.104193 | -0.835456 | 0.1405756E+00 | 0.5381189E+00 | 0.1010514E+01 | 0.4866890E+01 | 0.2928032E-01 | 0.1988100E+00 | -0.2630903E+00 | -0.6428031E-01 |
| 140 | 3.602680 | -0.873191 | -0.762811 | 0.1461408E+00 | 0.5826196E+00 | 0.1166837E+01 | 0.4795644E+01 | 0.3405980E-01 | 0.2135215E+00 | -0.2813880E+00 | -0.6786655E-01 |
| 141 | 3.631677 | -0.854148 | 0.751238 | 0.1573267E+00 | 0.6203579E+00 | 0.1349991E+01 | 0.5093017E+01 | 0.2240306E-01 | 0.2350385E+00 | -0.3149876E+00 | -0.7994906E-01 |
| 142 | -3.148944 | 1.208023 | 0.605711 | 0.3191104E+00 | -0.1571999E+01 | 0.5503837E+01 | -0.6532246E+01 | 0.3593008E-02 | 0.1658620E+00 | -0.7247237E+00 | -0.5588617E+00 |
| 143 | 2.390548 | -3.258511 | 2.381785 | 0.1824825E+00 | 0.6940742E+00 | 0.1788415E+01 | 0.5828757E+01 | 0.2582033E-01 | 0.2842453E+00 | -0.3949720E+00 | -0.1107267E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 48 | -2.607790 | 1.889293 | -0.067379 | 0.1335557E-01 | 0.5940381E-01 | 0.2746886E-02 | 0.8721069E+00 | -0.1419205E+01 | 0.1205924E-01 | -0.9267523E-02 | 0.2791714E-02 |
| 49 | -1.870814 | 0.480672 | 0.754006 | 0.5920232E-02 | 0.2106997E-01 | 0.4182102E-03 | 0.6336465E+00 | -0.1697546E+01 | 0.4067950E-02 | -0.2868407E-02 | 0.1199543E-02 |
| 50 | -1.969731 | 0.391498 | -0.754299 | 0.5805540E-02 | 0.2051196E-01 | 0.4616474E-03 | 0.6300046E+00 | -0.2300263E+01 | 0.3957102E-02 | -0.2786215E-02 | 0.1170887E-02 |
| 54 | -2.414656 | 0.353320 | -0.181917 | 0.5346041E-02 | 0.1819232E-01 | 0.3152379E-03 | 0.6191258E+00 | -0.1722203E+01 | 0.3501358E-02 | -0.2454638E-02 | 0.1046721E-02 |
| 57 | -0.836854 | 1.602687 | 0.021567 | 0.7392265E-02 | 0.2852129E-01 | 0.6085929E-03 | 0.6777558E+00 | -0.1376411E+01 | 0.5558984E-02 | -0.3987646E-02 | 0.1571338E-02 |
| 61 | -0.041939 | 2.119985 | -1.720864 | 0.2323759E-01 | 0.9026325E-01 | 0.1153158E-01 | 0.1444621E+01 | -0.5564672E+01 | 0.2047705E-01 | -0.1838829E-01 | 0.2088763E-02 |
| 62 | -0.023883 | 2.081854 | 2.911964 | 0.1170315E-01 | 0.5148965E-01 | 0.1592475E-02 | 0.8073544E+00 | -0.1172474E+01 | 0.1031371E-01 | -0.7755004E-02 | 0.2558704E-02 |
| 66 | 0.512300 | 1.007770 | -2.583304 | 0.2108100E-01 | 0.7596295E-01 | 0.6904175E-02 | 0.1459363E+01 | -0.2386415E+01 | 0.1727956E-01 | -0.1556837E-01 | 0.1711183E-02 |
| 67 | 2.011318 | 0.055687 | -2.129209 | 0.4358563E-02 | 0.1710505E-01 | 0.3474916E-03 | 0.4685194E+00 | -0.4567768E+01 | 0.3184761E-02 | -0.2093259E-02 | 0.1091502E-02 |
| 70 | 0.709722 | -0.678347 | 1.529046 | 0.8603057E-02 | 0.3392369E-01 | 0.9065766E-03 | 0.7337218E+00 | -0.1429532E+01 | 0.6691054E-02 | -0.4901187E-02 | 0.1789868E-02 |
| 76 | 0.005359 | 2.059958 | -2.929697 | 0.1130819E-01 | 0.5074828E-01 | 0.1591495E-02 | 0.7735954E+00 | -0.1191339E+01 | 0.1009382E-01 | -0.7500577E-02 | 0.2593247E-02 |
| 78 | 1.511035 | 0.430323 | -0.806668 | 0.6123248E-02 | 0.2330496E-01 | 0.4129739E-03 | 0.6059933E+00 | -0.1394208E+01 | 0.4472604E-02 | -0.3118967E-02 | 0.1353636E-02 |
| 81 | -0.855953 | 1.375704 | 2.309599 | 0.2642810E-01 | 0.9975310E-01 | 0.1299290E-01 | 0.1619808E+01 | -0.3088114E+01 | 0.2335805E-01 | -0.2177783E-01 | 0.1580224E-02 |
| 83 | -0.637498 | 1.006613 | -2.577649 | 0.2604627E-01 | 0.9821506E-01 | 0.1239406E-01 | 0.1605749E+01 | -0.2873302E+01 | 0.2294037E-01 | -0.2132698E-01 | 0.1613392E-02 |
| 88 | 0.619413 | 1.184012 | 2.411781 | 0.2460642E-01 | 0.9845149E-01 | 0.1415280E-01 | 0.1457040E+01 | -0.9378989E+01 | 0.2238557E-01 | -0.2015827E-01 | 0.2227300E-02 |
| 89 | 0.024522 | 2.137444 | 1.743708 | 0.2145405E-01 | 0.7688340E-01 | 0.8316474E-02 | 0.1484668E+01 | -0.4817956E+01 | 0.1757000E-01 | -0.1591915E-01 | 0.1650852E-02 |
| 92 | 0.674574 | -0.659747 | -1.544569 | 0.8588110E-02 | 0.3343695E-01 | 0.8905170E-03 | 0.7422484E+00 | -0.1442106E+01 | 0.6606929E-02 | -0.4854622E-02 | 0.1752307E-02 |
| 94 | 0.627117 | 1.618899 | -0.001072 | 0.6353992E-02 | 0.2471869E-01 | 0.4495298E-03 | 0.6076667E+00 | -0.1361120E+01 | 0.4745646E-02 | -0.3311618E-02 | 0.1434027E-02 |
| 98 | 1.791113 | -2.311252 | 0.235480 | 0.2560135E-01 | 0.9651376E-01 | 0.1195300E-01 | 0.1587798E+01 | -0.2922582E+01 | 0.2247081E-01 | -0.2081318E-01 | 0.1657631E-02 |
| 102 | -0.039855 | 3.018845 | 0.269848 | 0.5972553E-02 | 0.2410339E-01 | 0.6580677E-03 | 0.5620845E+00 | -0.2661199E+01 | 0.4581738E-02 | -0.3137628E-02 | 0.1444110E-02 |
| 103 | -0.032387 | 3.028479 | -0.242916 | 0.5950357E-02 | 0.2436963E-01 | 0.6565486E-03 | 0.5525047E+00 | -0.2415607E+01 | 0.4622619E-02 | -0.3152830E-02 | 0.1469788E-02 |
| 109 | 1.563709 | 0.423909 | 0.827090 | 0.5682869E-02 | 0.2141822E-01 | 0.3418508E-03 | 0.5822498E+00 | -0.1373442E+01 | 0.4089317E-02 | -0.2824081E-02 | 0.1265237E-02 |
| 110 | 2.170135 | -0.081650 | 2.071022 | 0.4402005E-02 | 0.1707700E-01 | 0.3380916E-03 | 0.4771107E+00 | -0.3226264E+01 | 0.3185651E-02 | -0.2102052E-02 | 0.1083599E-02 |
| 111 | 2.488018 | -1.144206 | -0.577534 | 0.2216846E-01 | 0.8054285E-01 | 0.8897768E-02 | 0.1496736E+01 | -0.4097946E+01 | 0.1844678E-01 | -0.1675785E-01 | 0.1688930E-02 |
| 120 | 2.498283 | 1.801903 | 0.036854 | 0.1226624E-01 | 0.6012483E-01 | 0.2425045E-02 | 0.7477306E+00 | -0.1266221E+01 | 0.1189402E-01 | -0.8756833E-02 | 0.3137187E-02 |
| 122 | 2.355168 | -1.400332 | 0.776066 | 0.2120160E-01 | 0.7461489E-01 | 0.7844262E-02 | 0.1499922E+01 | -0.4884371E+01 | 0.1709900E-01 | -0.1554428E-01 | 0.1554719E-02 |
| 129 | 3.035191 | -2.057037 | 0.010792 | 0.1139165E-01 | 0.4654179E-01 | 0.1340304E-02 | 0.8539145E+00 | -0.1197507E+01 | 0.9412911E-02 | -0.7190375E-02 | 0.2222536E-02 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 51 | -1.792504 | 0.998953 | -0.010712 | 0.4077557E-02 | 0.1499089E-01 | 0.9853545E-04 | 0.4783942E+00 | -0.3848849E+00 | 0.2797296E-02 | -0.1846870E-02 | 0.9504260E-03 |
| 59 | -0.037826 | 2.170568 | 0.001702 | 0.4137745E-02 | 0.1677343E-01 | 0.1078400E-03 | 0.4381244E+00 | -0.2668222E+00 | 0.3101774E-02 | -0.2010190E-02 | 0.1091584E-02 |
| 60 | -0.028820 | 1.909414 | 2.677959 | 0.1144083E-01 | 0.4948759E-01 | 0.9846356E-03 | 0.8088711E+00 | -0.6653816E+00 | 0.9915811E-02 | -0.7459723E-02 | 0.2456088E-02 |
| 63 | 1.478636 | 0.984842 | 0.037172 | 0.3600535E-02 | 0.1381256E-01 | 0.7138645E-04 | 0.4219723E+00 | -0.2235968E+00 | 0.2544949E-02 | -0.1636757E-02 | 0.9081920E-03 |
| 68 | 1.681809 | -0.040375 | 1.589962 | 0.3644956E-02 | 0.1474021E-01 | 0.9577751E-04 | 0.4035803E+00 | -0.2182843E+00 | 0.2704571E-02 | -0.1724089E-02 | 0.9804817E-03 |
| 87 | -0.004286 | 1.873997 | -2.705847 | 0.1105074E-01 | 0.4883286E-01 | 0.9961960E-03 | 0.7736654E+00 | -0.6192163E+00 | 0.9712989E-02 | -0.7217763E-02 | 0.2495226E-02 |
| 99 | 1.639231 | -0.030507 | -1.610523 | 0.3729689E-02 | 0.1512185E-01 | 0.1058017E-03 | 0.4087545E+00 | -0.1409018E+00 | 0.2777856E-02 | -0.1775248E-02 | 0.1002608E-02 |
| 130 | 2.768343 | -1.907316 | 0.016816 | 0.1110537E-01 | 0.4495779E-01 | 0.8092462E-03 | 0.8472855E+00 | -0.6035119E+00 | 0.9080134E-02 | -0.6920822E-02 | 0.2159312E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 115 | 1 | 13 | 2.422086 | 2.424263 | 28 |
| 2 | 116 | 1 | 24 | 2.062909 | 2.063072 | 26 |
| 3 | 108 | 1 | 26 | 1.833681 | 1.833693 | 24 |
| 4 | 131 | 1 | 33 | 2.180592 | 2.180832 | 25 |
| 5 | 107 | 1 | 39 | 2.036107 | 2.036301 | 27 |
| 6 | 143 | 1 | 41 | 1.848530 | 1.848540 | 22 |
| 7 | 138 | 2 | 5 | 1.795761 | 1.795784 | 23 |
| 8 | 56 | 3 | 15 | 2.434198 | 2.435818 | 31 |
| 9 | 65 | 3 | 23 | 1.806606 | 1.806715 | 26 |
| 10 | 73 | 3 | 25 | 1.938889 | 1.939182 | 27 |
| 11 | 64 | 3 | 34 | 1.922899 | 1.923349 | 26 |
| 12 | 72 | 3 | 40 | 2.079192 | 2.079571 | 29 |
| 13 | 135 | 3 | 43 | 1.789544 | 1.789563 | 23 |
| 14 | 105 | 4 | 16 | 2.568108 | 2.569497 | 29 |
| 15 | 127 | 4 | 22 | 1.872666 | 1.872981 | 24 |
| 16 | 125 | 4 | 27 | 1.926945 | 1.927434 | 27 |
| 17 | 118 | 4 | 35 | 1.888092 | 1.888533 | 26 |
| 18 | 112 | 4 | 38 | 1.972478 | 1.972885 | 27 |
| 19 | 123 | 4 | 44 | 1.784013 | 1.784020 | 25 |
| 20 | 114 | 5 | 13 | 2.409317 | 2.410935 | 29 |
| 21 | 113 | 5 | 18 | 1.934627 | 1.934907 | 25 |
| 22 | 106 | 5 | 28 | 1.787107 | 1.787176 | 24 |
| 23 | 128 | 5 | 29 | 2.101695 | 2.102076 | 27 |
| 24 | 139 | 5 | 39 | 1.952480 | 1.952919 | 25 |
| 25 | 124 | 6 | 8 | 1.787193 | 1.787206 | 25 |
| 26 | 104 | 6 | 15 | 2.549361 | 2.550808 | 29 |
| 27 | 126 | 6 | 20 | 1.888781 | 1.889136 | 24 |
| 28 | 119 | 6 | 27 | 2.004729 | 2.005149 | 28 |
| 29 | 117 | 6 | 31 | 1.850720 | 1.850964 | 25 |
| 30 | 55 | 6 | 40 | 1.919503 | 1.919992 | 26 |
| 31 | 136 | 7 | 9 | 1.824615 | 1.824617 | 24 |
| 32 | 52 | 7 | 16 | 2.452677 | 2.454736 | 31 |
| 33 | 58 | 7 | 19 | 2.034960 | 2.035376 | 28 |
| 34 | 74 | 7 | 25 | 2.000249 | 2.000599 | 29 |
| 35 | 69 | 7 | 32 | 1.984632 | 1.984935 | 27 |
| 36 | 75 | 7 | 38 | 1.995601 | 1.995846 | 29 |
| 37 | 96 | 10 | 16 | 2.359532 | 2.361113 | 29 |
| 38 | 80 | 10 | 17 | 1.777796 | 1.777841 | 25 |
| 39 | 101 | 10 | 24 | 1.888441 | 1.888737 | 25 |
| 40 | 84 | 10 | 32 | 1.999626 | 2.000110 | 26 |
| 41 | 71 | 10 | 35 | 2.163616 | 2.164008 | 28 |
| 42 | 90 | 10 | 37 | 1.793679 | 1.793697 | 27 |
| 43 | 121 | 11 | 13 | 2.566724 | 2.568620 | 29 |
| 44 | 132 | 11 | 20 | 2.054397 | 2.054625 | 24 |
| 45 | 133 | 11 | 22 | 2.080740 | 2.080940 | 25 |
| 46 | 140 | 11 | 29 | 1.932739 | 1.932980 | 24 |
| 47 | 141 | 11 | 33 | 1.905830 | 1.906017 | 25 |
| 48 | 134 | 11 | 42 | 1.836284 | 1.836293 | 23 |
| 49 | 85 | 12 | 15 | 2.405390 | 2.407521 | 31 |
| 50 | 86 | 12 | 18 | 2.003390 | 2.003690 | 28 |
| 51 | 137 | 12 | 21 | 1.824049 | 1.824075 | 22 |
| 52 | 91 | 12 | 30 | 1.845749 | 1.845759 | 24 |
| 53 | 97 | 12 | 31 | 2.269321 | 2.269596 | 27 |
| 54 | 82 | 12 | 34 | 2.070818 | 2.071037 | 28 |
| 55 | 100 | 13 | 36 | 1.759267 | 1.759286 | 24 |
| 56 | 47 | 14 | 19 | 3.275090 | 3.330604 | 35 |
| 57 | 53 | 14 | 23 | 3.294096 | 3.324190 | 35 |
| 58 | 79 | 14 | 36 | 1.650148 | 1.650149 | 23 |
| 59 | 93 | 15 | 36 | 1.768166 | 1.768180 | 24 |
| 60 | 95 | 16 | 36 | 1.772524 | 1.772537 | 24 |
| 61 | 142 | 19 | 45 | 0.996190 | 0.996235 | 18 |
| 62 | 46 | 23 | 45 | 1.839946 | 1.845135 | 30 |
| 63 | 77 | 25 | 27 | 3.220150 | 3.221326 | 35 |
Timing
| Factor | |
|---|---|
| Cpu | 144836.17 |
| System | 290.66 |
| Elapsed | 146142.48 |
Report data
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