GENERAL INFO
| Title: | /SiMoW Si01Mo01W08O34-3H-iso-600 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/114669 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H3MoO34SiW8 |
| 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: | -7 |
| 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 | 0.32 |
| System | 0.03 |
| Elapsed | 0.38 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.57 |
| System | 0.01 |
| Elapsed | 0.61 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.67 |
| System | 0.03 |
| Elapsed | 0.73 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.40 |
| System | 0.04 |
| Elapsed | 0.47 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.19 |
| System | 0.03 |
| Elapsed | 1.27 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -322.5452 | eV |
| Kinetic Energy | 356.7735 | eV |
| Coulomb (Steric+OrbInt) Energy | -19.3103 | eV |
| XC Energy | -360.7209 | eV |
| Solvation | -61.2061 | eV |
| Total Bonding Energy | -407.0091 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000064666 |
| Orthogonalized Fragments: | 0.00043223104545 |
| SCF: | 0.00028515099875 |
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 |
|---|---|---|---|
| -21.87121073 | -0.59344587 | -2.63281179 | 22.03709906 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 72.43169025 | 19.41993367 | 0.05706854 | -25.28662053 | 3.52661305 | -47.14506972 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 3.899232 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 48.855 | 40.779 | 188.602 | 278.237 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 120.507 | 122.284 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 182.759 | 188.721 | |
| G (kJ.mol-1 // kcal.mol-1) | -39103.4 // -9345.9 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| W | 0.590462 | -3.003448 | -1.879748 |
| W | -0.494565 | 3.080218 | 1.702040 |
| W | 2.945339 | -0.664508 | 1.905053 |
| W | 2.418059 | 2.570192 | 0.016667 |
| W | -0.083845 | -0.113285 | 3.575007 |
| W | 0.400761 | -3.015307 | 1.850846 |
| W | 2.953026 | -0.561642 | -1.910104 |
| W | -0.497291 | 3.090996 | -1.686532 |
| O | -0.088266 | 0.118518 | -5.317796 |
| O | 3.838716 | 3.602538 | 0.011138 |
| O | -0.028885 | 0.144336 | 5.320637 |
| O | 0.551217 | -0.693365 | -1.346822 |
| O | -1.766890 | 0.097785 | -0.020780 |
| O | 0.322124 | 1.630013 | 0.005990 |
| O | 0.503789 | -0.709082 | 1.360688 |
| O | -1.318362 | -3.033686 | 1.348668 |
| O | 0.112825 | 1.732188 | -2.954892 |
| O | -1.812796 | -0.203685 | 3.242326 |
| O | 2.882260 | 1.312758 | -1.359352 |
| O | -2.089366 | 2.089112 | -1.498384 |
| O | 3.167542 | -0.916766 | -0.015383 |
| O | -2.114599 | 2.114481 | 1.489361 |
| O | 0.965867 | -3.268375 | -0.001477 |
| O | 0.101713 | 1.732598 | 2.936479 |
| O | -1.281696 | -3.022675 | -1.338675 |
| O | 2.875360 | 1.282621 | 1.295459 |
| O | -1.823138 | -0.220594 | -3.198158 |
| O | 2.049337 | -0.166503 | -3.478808 |
| O | -0.984769 | 4.358339 | -2.794598 |
| O | 1.370282 | 3.541500 | -1.364379 |
| O | 0.165180 | -2.068257 | 3.531711 |
| O | 2.447070 | -2.435621 | -2.095921 |
| O | -0.873130 | 3.998385 | -0.001384 |
| O | 2.431644 | -2.441992 | 2.096255 |
| O | 0.658366 | -4.634998 | 2.497128 |
| O | 2.054810 | -0.103885 | 3.438321 |
| O | 0.127540 | -2.104018 | -3.490945 |
| O | 1.370965 | 3.558696 | 1.359739 |
| O | 0.768002 | -4.633706 | -2.505191 |
| O | 4.616272 | -0.659453 | -2.462412 |
| O | -0.983639 | 4.358366 | 2.794965 |
| O | 4.616756 | -0.713203 | 2.446463 |
| Mo | -0.117716 | -0.084976 | -3.572480 |
| Si | -0.137912 | 0.006186 | -0.002418 |
| H | -2.031651 | 1.202519 | 0.946391 |
| H | -2.005928 | 1.160008 | -0.929908 |
| H | -1.401141 | -2.955422 | -0.340587 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 47 |
| 3,-1 | 68 |
| 3,+1 | 31 |
| 3,+3 | 9 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 0.590462 | -3.003448 | -1.879748 | 0.4361415E+07 |
| 2 | -0.494565 | 3.080218 | 1.702040 | 0.4361415E+07 |
| 3 | 2.945339 | -0.664508 | 1.905053 | 0.4361415E+07 |
| 4 | 2.418059 | 2.570192 | 0.016667 | 0.4361414E+07 |
| 5 | -0.083845 | -0.113285 | 3.575007 | 0.4361415E+07 |
| 6 | 0.400761 | -3.015307 | 1.850846 | 0.4361415E+07 |
| 7 | 2.953026 | -0.561642 | -1.910104 | 0.4361415E+07 |
| 8 | -0.497291 | 3.090996 | -1.686532 | 0.4361415E+07 |
| 9 | -0.088266 | 0.118518 | -5.317796 | 0.3193343E+03 |
| 10 | 3.838716 | 3.602538 | 0.011138 | 0.3192463E+03 |
| 11 | -0.028885 | 0.144336 | 5.320637 | 0.3192029E+03 |
| 12 | 0.551217 | -0.693365 | -1.346822 | 0.3186972E+03 |
| 13 | -1.766890 | 0.097785 | -0.020780 | 0.3187711E+03 |
| 14 | 0.322124 | 1.630013 | 0.005990 | 0.3186688E+03 |
| 15 | 0.503789 | -0.709082 | 1.360688 | 0.3186909E+03 |
| 16 | -1.318362 | -3.033686 | 1.348668 | 0.3191725E+03 |
| 17 | 0.112825 | 1.732188 | -2.954892 | 0.3189101E+03 |
| 18 | -1.812796 | -0.203685 | 3.242326 | 0.3192598E+03 |
| 19 | 2.882260 | 1.312758 | -1.359352 | 0.3188636E+03 |
| 20 | -2.089366 | 2.089112 | -1.498384 | 0.3188447E+03 |
| 21 | 3.167542 | -0.916766 | -0.015383 | 0.3188653E+03 |
| 22 | -2.114599 | 2.114481 | 1.489361 | 0.3188082E+03 |
| 23 | 0.965867 | -3.268375 | -0.001477 | 0.3188559E+03 |
| 24 | 0.101713 | 1.732598 | 2.936479 | 0.3188406E+03 |
| 25 | -1.281696 | -3.022675 | -1.338675 | 0.3187121E+03 |
| 26 | 2.875360 | 1.282621 | 1.295459 | 0.3189069E+03 |
| 27 | -1.823138 | -0.220594 | -3.198158 | 0.3194139E+03 |
| 28 | 2.049337 | -0.166503 | -3.478808 | 0.3190400E+03 |
| 29 | -0.984769 | 4.358339 | -2.794598 | 0.3192522E+03 |
| 30 | 1.370282 | 3.541500 | -1.364379 | 0.3189450E+03 |
| 31 | 0.165180 | -2.068257 | 3.531711 | 0.3189008E+03 |
| 32 | 2.447070 | -2.435621 | -2.095921 | 0.3189296E+03 |
| 33 | -0.873130 | 3.998385 | -0.001384 | 0.3189385E+03 |
| 34 | 2.431644 | -2.441992 | 2.096255 | 0.3189823E+03 |
| 35 | 0.658366 | -4.634998 | 2.497128 | 0.3192115E+03 |
| 36 | 2.054810 | -0.103885 | 3.438321 | 0.3189926E+03 |
| 37 | 0.127540 | -2.104018 | -3.490945 | 0.3189858E+03 |
| 38 | 1.370965 | 3.558696 | 1.359739 | 0.3189393E+03 |
| 39 | 0.768002 | -4.633706 | -2.505191 | 0.3192425E+03 |
| 40 | 4.616272 | -0.659453 | -2.462412 | 0.3192363E+03 |
| 41 | -0.983639 | 4.358366 | 2.794965 | 0.3192564E+03 |
| 42 | 4.616756 | -0.713203 | 2.446463 | 0.3192221E+03 |
| 43 | -0.117716 | -0.084976 | -3.572480 | 0.1240649E+06 |
| 44 | -0.137912 | 0.006186 | -0.002418 | 0.1943377E+04 |
| 45 | -2.031651 | 1.202519 | 0.946391 | 0.3829548E+00 |
| 46 | -2.005928 | 1.160008 | -0.929908 | 0.3689868E+00 |
| 47 | -1.401141 | -2.955422 | -0.340587 | 0.4327337E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 48 | -1.354739 | -2.987074 | 0.218502 | 0.4621380E-01 | 0.1251966E+00 | 0.8785819E-01 | 0.3275720E+01 | 0.1123121E-01 | 0.3795398E-01 | -0.4460880E-01 | -0.6654823E-02 |
| 57 | 0.125711 | -0.290301 | 0.559358 | 0.1341165E+00 | 0.6868036E+00 | 0.1459605E+01 | 0.3525743E+01 | 0.9434343E-02 | 0.2153628E+00 | -0.2590247E+00 | -0.4366192E-01 |
| 59 | 0.208324 | -0.403972 | 2.423401 | 0.5210624E-01 | 0.1944335E+00 | 0.1023760E+00 | 0.2576271E+01 | 0.8322963E-02 | 0.5327698E-01 | -0.5794558E-01 | -0.4668597E-02 |
| 60 | -0.052910 | 0.024798 | 4.516762 | 0.2264267E+00 | 0.8468834E+00 | 0.2788447E+01 | 0.6844402E+01 | 0.1997435E-01 | 0.3826643E+00 | -0.5536078E+00 | -0.1709435E+00 |
| 61 | -0.100269 | 0.022119 | -4.504004 | 0.2158161E+00 | 0.7994394E+00 | 0.2491801E+01 | 0.6693201E+01 | 0.1806141E-01 | 0.3561903E+00 | -0.5125207E+00 | -0.1563304E+00 |
| 62 | 1.012664 | -0.131194 | -3.505016 | 0.7763076E-01 | 0.3135529E+00 | 0.2842376E+00 | 0.3104741E+01 | 0.1034027E-01 | 0.9282135E-01 | -0.1072545E+00 | -0.1443311E-01 |
| 63 | 0.215596 | -0.382653 | -2.421049 | 0.4610458E-01 | 0.1728078E+00 | 0.7895787E-01 | 0.2363869E+01 | 0.1119670E-01 | 0.4582191E-01 | -0.4844188E-01 | -0.2619971E-02 |
| 66 | 0.146485 | -0.284802 | -0.555745 | 0.1351970E+00 | 0.6948289E+00 | 0.1488135E+01 | 0.3531944E+01 | 0.8403600E-02 | 0.2180588E+00 | -0.2624105E+00 | -0.4435162E-01 |
| 67 | 1.038741 | -0.111657 | 3.485331 | 0.8721978E-01 | 0.3512224E+00 | 0.3671037E+00 | 0.3365550E+01 | 0.1015286E-01 | 0.1077894E+00 | -0.1277732E+00 | -0.1998382E-01 |
| 71 | 0.010901 | 0.861090 | 3.223145 | 0.1324366E+00 | 0.5475990E+00 | 0.9655934E+00 | 0.4330095E+01 | 0.2010998E-02 | 0.1900647E+00 | -0.2432296E+00 | -0.5316490E-01 |
| 72 | -0.002229 | 0.868345 | -3.231537 | 0.1345876E+00 | 0.5503343E+00 | 0.9741795E+00 | 0.4425833E+01 | 0.1242790E-01 | 0.1932094E+00 | -0.2488352E+00 | -0.5562579E-01 |
| 73 | 0.019494 | -1.140335 | -3.510026 | 0.1079883E+00 | 0.4098850E+00 | 0.5634763E+00 | 0.4116980E+01 | 0.2589867E-01 | 0.1386262E+00 | -0.1747811E+00 | -0.3615492E-01 |
| 82 | 1.720249 | -0.618788 | -1.602759 | 0.4120895E-01 | 0.1510163E+00 | 0.5634527E-01 | 0.2243410E+01 | 0.3240986E-01 | 0.3928569E-01 | -0.4081731E-01 | -0.1531622E-02 |
| 84 | 1.693439 | -0.677016 | 1.609588 | 0.3833453E-01 | 0.1405402E+00 | 0.4722056E-01 | 0.2136959E+01 | 0.2804471E-01 | 0.3593706E-01 | -0.3673907E-01 | -0.8020107E-03 |
| 87 | -0.394503 | -3.006809 | -1.569964 | 0.1436571E+00 | 0.5425343E+00 | 0.1063250E+01 | 0.5004926E+01 | 0.1087245E+00 | 0.2035617E+00 | -0.2714898E+00 | -0.6792813E-01 |
| 88 | 1.571206 | -2.685331 | -1.987316 | 0.1389166E+00 | 0.5556678E+00 | 0.1028981E+01 | 0.4620847E+01 | 0.4462034E-01 | 0.1995970E+00 | -0.2602770E+00 | -0.6068002E-01 |
| 91 | 1.464029 | -2.697230 | 1.973482 | 0.9118917E-01 | 0.3636925E+00 | 0.4014869E+00 | 0.3500399E+01 | 0.6403505E-02 | 0.1136600E+00 | -0.1363968E+00 | -0.2273683E-01 |
| 93 | 1.849622 | 3.072277 | -0.711028 | 0.1288046E+00 | 0.5068803E+00 | 0.8574827E+00 | 0.4466083E+01 | 0.4264383E-01 | 0.1788038E+00 | -0.2308874E+00 | -0.5208369E-01 |
| 94 | 3.183116 | 3.128525 | 0.013654 | 0.2316713E+00 | 0.8791287E+00 | 0.2959079E+01 | 0.6849851E+01 | 0.3633173E-02 | 0.3974340E+00 | -0.5750858E+00 | -0.1776518E+00 |
| 95 | 1.849114 | 3.083360 | 0.723719 | 0.1345299E+00 | 0.5278983E+00 | 0.9428239E+00 | 0.4610638E+01 | 0.4953256E-01 | 0.1893976E+00 | -0.2468205E+00 | -0.5742297E-01 |
| 98 | -1.027091 | -0.160572 | -3.369382 | 0.2187325E+00 | 0.8466514E+00 | 0.2649835E+01 | 0.6462949E+01 | 0.1968191E-01 | 0.3691029E+00 | -0.5265430E+00 | -0.1574401E+00 |
| 100 | -0.812203 | 0.045351 | -0.010484 | 0.1488508E+00 | 0.8012157E+00 | 0.1893032E+01 | 0.3595689E+01 | 0.6924968E-02 | 0.2535744E+00 | -0.3068448E+00 | -0.5327046E-01 |
| 101 | -1.015873 | -0.163497 | 3.392967 | 0.2274533E+00 | 0.8869521E+00 | 0.2903777E+01 | 0.6584663E+01 | 0.1511314E-01 | 0.3911704E+00 | -0.5606027E+00 | -0.1694323E+00 |
| 102 | 0.686577 | -3.882865 | -2.217956 | 0.2324962E+00 | 0.8701496E+00 | 0.2950458E+01 | 0.6961654E+01 | 0.2990079E-02 | 0.3974283E+00 | -0.5773192E+00 | -0.1798909E+00 |
| 103 | 2.024914 | -2.054924 | -0.034198 | 0.5886680E-02 | 0.2400466E-01 | 0.7981017E-03 | 0.5509366E+00 | 0.3406909E+01 | 0.4551820E-02 | -0.3102476E-02 | 0.1449345E-02 |
| 106 | 2.905836 | 0.428814 | -1.604224 | 0.1349720E+00 | 0.5615243E+00 | 0.1009858E+01 | 0.4358306E+01 | 0.1388865E-01 | 0.1955580E+00 | -0.2507349E+00 | -0.5517691E-01 |
| 107 | 2.898541 | 0.359319 | 1.573193 | 0.1085836E+00 | 0.4526409E+00 | 0.6275598E+00 | 0.3762413E+01 | 0.1382102E-01 | 0.1463994E+00 | -0.1796386E+00 | -0.3323918E-01 |
| 108 | 3.850596 | -0.614983 | -2.208833 | 0.2325441E+00 | 0.8566785E+00 | 0.2916061E+01 | 0.7073552E+01 | 0.8648204E-02 | 0.3952697E+00 | -0.5763699E+00 | -0.1811001E+00 |
| 109 | 3.847278 | -0.691073 | 2.197886 | 0.2311922E+00 | 0.8478456E+00 | 0.2868658E+01 | 0.7078126E+01 | 0.4243571E-02 | 0.3913558E+00 | -0.5707502E+00 | -0.1793944E+00 |
| 110 | 2.454899 | -0.361937 | 2.715893 | 0.1777067E+00 | 0.6876323E+00 | 0.1708815E+01 | 0.5628983E+01 | 0.4423602E-01 | 0.2758833E+00 | -0.3798586E+00 | -0.1039752E+00 |
| 114 | 0.540525 | -3.888527 | 2.200450 | 0.2279240E+00 | 0.8545380E+00 | 0.2831775E+01 | 0.6858019E+01 | 0.1336850E-01 | 0.3866079E+00 | -0.5595813E+00 | -0.1729734E+00 |
| 115 | 0.448454 | -1.826463 | 1.578576 | 0.5286279E-01 | 0.1996043E+00 | 0.1069630E+00 | 0.2570554E+01 | 0.6879765E-02 | 0.5464628E-01 | -0.5939150E-01 | -0.4745213E-02 |
| 116 | 0.776441 | -3.131657 | -0.875814 | 0.1425694E+00 | 0.5978191E+00 | 0.1141634E+01 | 0.4484910E+01 | 0.1388186E-01 | 0.2113517E+00 | -0.2732487E+00 | -0.6189694E-01 |
| 118 | 2.656162 | 1.889752 | -0.708221 | 0.1473887E+00 | 0.6160833E+00 | 0.1226029E+01 | 0.4599891E+01 | 0.1667628E-01 | 0.2207604E+00 | -0.2875000E+00 | -0.6673957E-01 |
| 119 | 2.653456 | 1.870000 | 0.691231 | 0.1673097E+00 | 0.7022812E+00 | 0.1610394E+01 | 0.4984682E+01 | 0.3100703E-01 | 0.2629072E+00 | -0.3502441E+00 | -0.8733691E-01 |
| 120 | 3.050802 | -0.788659 | 0.881558 | 0.1367154E+00 | 0.5766689E+00 | 0.1049767E+01 | 0.4335600E+01 | 0.1263900E-01 | 0.2002867E+00 | -0.2564062E+00 | -0.5611949E-01 |
| 121 | 3.054064 | -0.741852 | -0.898972 | 0.1401430E+00 | 0.5984944E+00 | 0.1118189E+01 | 0.4353505E+01 | 0.6755529E-02 | 0.2083136E+00 | -0.2670035E+00 | -0.5868997E-01 |
| 122 | 0.054133 | -1.147002 | 3.533689 | 0.1336488E+00 | 0.5139298E+00 | 0.9202207E+00 | 0.4684367E+01 | 0.3542198E-01 | 0.1859648E+00 | -0.2434471E+00 | -0.5748234E-01 |
| 123 | -0.758385 | 3.770656 | 2.291052 | 0.2344900E+00 | 0.8807295E+00 | 0.3010429E+01 | 0.6976613E+01 | 0.3010276E-02 | 0.4028094E+00 | -0.5854365E+00 | -0.1826271E+00 |
| 124 | -0.760200 | 3.775437 | -2.283788 | 0.2337698E+00 | 0.8772137E+00 | 0.2988561E+01 | 0.6968754E+01 | 0.1549948E-02 | 0.4009142E+00 | -0.5825250E+00 | -0.1816108E+00 |
| 126 | 1.459573 | 1.533069 | -2.090651 | 0.5826443E-02 | 0.2347249E-01 | 0.7778805E-03 | 0.5538512E+00 | 0.2485007E+01 | 0.4453760E-02 | -0.3039397E-02 | 0.1414363E-02 |
| 127 | 1.339011 | 2.064103 | 0.010031 | 0.6112658E-01 | 0.2374729E+00 | 0.1557429E+00 | 0.2752427E+01 | 0.1227130E-01 | 0.6681328E-01 | -0.7425832E-01 | -0.7445044E-02 |
| 128 | 2.668805 | -1.551903 | -2.000372 | 0.1405224E+00 | 0.5502922E+00 | 0.1040527E+01 | 0.4756227E+01 | 0.3148413E-01 | 0.2007701E+00 | -0.2639672E+00 | -0.6319710E-01 |
| 129 | -1.908340 | 0.936609 | 2.343985 | 0.1001880E-01 | 0.4021604E-01 | 0.2902681E-02 | 0.7978236E+00 | 0.9736730E-01 | 0.8039561E-02 | -0.6025112E-02 | 0.2014449E-02 |
| 130 | -0.690157 | 3.558029 | -0.783465 | 0.1409423E+00 | 0.5497932E+00 | 0.1038438E+01 | 0.4784274E+01 | 0.4258534E-01 | 0.2012306E+00 | -0.2650129E+00 | -0.6378229E-01 |
| 132 | -0.688083 | 3.551567 | 0.790343 | 0.1335895E+00 | 0.5226688E+00 | 0.9240372E+00 | 0.4602641E+01 | 0.3911524E-01 | 0.1873471E+00 | -0.2440271E+00 | -0.5667996E-01 |
| 133 | 0.695801 | -3.137074 | 0.864612 | 0.1360946E+00 | 0.5611635E+00 | 0.1022470E+01 | 0.4421725E+01 | 0.1128223E-01 | 0.1969152E+00 | -0.2535395E+00 | -0.5662432E-01 |
| 134 | 0.341815 | -2.507707 | -2.727922 | 0.1584414E+00 | 0.6307866E+00 | 0.1368909E+01 | 0.5068099E+01 | 0.7010224E-01 | 0.2383348E+00 | -0.3189730E+00 | -0.8063816E-01 |
| 135 | 0.277846 | -2.495621 | 2.733569 | 0.1428314E+00 | 0.5581428E+00 | 0.1075836E+01 | 0.4818447E+01 | 0.5235744E-01 | 0.2050814E+00 | -0.2706270E+00 | -0.6554566E-01 |
| 136 | 0.561398 | -1.813406 | -1.585362 | 0.5152267E-01 | 0.1948613E+00 | 0.1003099E+00 | 0.2522812E+01 | 0.1013681E-01 | 0.5296016E-01 | -0.5720498E-01 | -0.4244825E-02 |
| 137 | -1.333565 | 2.540681 | -1.570833 | 0.1651393E+00 | 0.6354065E+00 | 0.1454159E+01 | 0.5390707E+01 | 0.8313069E-01 | 0.2486215E+00 | -0.3383914E+00 | -0.8976989E-01 |
| 138 | -1.344888 | 2.549071 | 1.572495 | 0.1621280E+00 | 0.6212014E+00 | 0.1396067E+01 | 0.5347416E+01 | 0.8958898E-01 | 0.2419428E+00 | -0.3285853E+00 | -0.8664247E-01 |
| 139 | -1.900236 | 0.914026 | -2.329060 | 0.1071446E-01 | 0.4344567E-01 | 0.3432143E-02 | 0.8259435E+00 | 0.1143639E+00 | 0.8736098E-02 | -0.6610778E-02 | 0.2125320E-02 |
| 140 | -1.922012 | 0.856068 | -0.664300 | 0.9843525E-01 | 0.8142202E-01 | 0.3760099E+00 | 0.1776052E+02 | 0.1893528E-02 | 0.7382440E-01 | -0.1272933E+00 | -0.5346889E-01 |
| 141 | -1.934830 | 0.876022 | 0.653106 | 0.8169498E-01 | 0.1131862E+00 | 0.2577733E+00 | 0.9364371E+01 | 0.2028355E-02 | 0.6302760E-01 | -0.9775866E-01 | -0.3473105E-01 |
| 142 | -2.022236 | 1.375602 | -1.060537 | 0.2353527E+00 | -0.8377008E+00 | 0.2704045E+01 | -0.7379996E+01 | 0.2201753E-02 | 0.1179760E+00 | -0.4453773E+00 | -0.3274012E+00 |
| 143 | -2.047853 | 1.410009 | 1.069013 | 0.2562771E+00 | -0.1047012E+01 | 0.3346512E+01 | -0.6805254E+01 | 0.1661632E-02 | 0.1223807E+00 | -0.5065144E+00 | -0.3841338E+00 |
| 145 | -0.184765 | 2.350499 | 2.349179 | 0.1468572E+00 | 0.6109450E+00 | 0.1206895E+01 | 0.4610732E+01 | 0.1748108E-01 | 0.2191951E+00 | -0.2856540E+00 | -0.6645890E-01 |
| 146 | -0.180119 | 2.357102 | -2.349761 | 0.1350221E+00 | 0.5566018E+00 | 0.9975193E+00 | 0.4399567E+01 | 0.1584144E-01 | 0.1948006E+00 | -0.2504507E+00 | -0.5565013E-01 |
| 147 | -0.085841 | 2.320814 | -0.821409 | 0.5104417E-01 | 0.1916544E+00 | 0.9623030E-01 | 0.2525446E+01 | 0.1777201E-01 | 0.5210959E-01 | -0.5630559E-01 | -0.4195998E-02 |
| 148 | -0.084970 | 2.316174 | 0.833803 | 0.5169520E-01 | 0.1936376E+00 | 0.9901934E-01 | 0.2552939E+01 | 0.1330255E-01 | 0.5287065E-01 | -0.5733189E-01 | -0.4461240E-02 |
| 149 | 0.055966 | 0.672513 | 0.001711 | 0.1272451E+00 | 0.6386003E+00 | 0.1267696E+01 | 0.3473648E+01 | 0.6867674E-03 | 0.1988614E+00 | -0.2380728E+00 | -0.3921134E-01 |
| 150 | 2.656795 | -1.611221 | 2.000727 | 0.1771041E+00 | 0.6847224E+00 | 0.1697760E+01 | 0.5620993E+01 | 0.5003358E-01 | 0.2744879E+00 | -0.3777952E+00 | -0.1033073E+00 |
| 151 | 0.495752 | 3.314556 | -1.504614 | 0.1422311E+00 | 0.5544682E+00 | 0.1056200E+01 | 0.4816456E+01 | 0.3672811E-01 | 0.2036852E+00 | -0.2687533E+00 | -0.6506814E-01 |
| 152 | 2.454863 | -0.350110 | -2.740798 | 0.1809295E+00 | 0.7070726E+00 | 0.1788547E+01 | 0.5640678E+01 | 0.5304867E-01 | 0.2840275E+00 | -0.3912868E+00 | -0.1072593E+00 |
| 153 | 0.496432 | 3.318897 | 1.508927 | 0.1391660E+00 | 0.5432828E+00 | 0.1008972E+01 | 0.4740334E+01 | 0.3645235E-01 | 0.1978530E+00 | -0.2598854E+00 | -0.6203234E-01 |
| 154 | -0.522599 | -3.021908 | 1.575620 | 0.2121479E+00 | 0.8186933E+00 | 0.2483573E+01 | 0.6351698E+01 | 0.1873138E-01 | 0.3531194E+00 | -0.5015655E+00 | -0.1484461E+00 |
| 155 | -1.372601 | -2.970415 | -0.564926 | 0.3080965E+00 | -0.1517684E+01 | 0.5181612E+01 | -0.6381310E+01 | 0.5127275E-02 | 0.1505865E+00 | -0.6805938E+00 | -0.5300073E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 49 | 0.569008 | -1.711298 | 0.002894 | 0.8717472E-02 | 0.3513240E-01 | 0.9250128E-03 | 0.7242520E+00 | -0.1380500E+01 | 0.6915596E-02 | -0.5048092E-02 | 0.1867504E-02 |
| 50 | -1.390241 | 1.112245 | -2.473008 | 0.8888047E-02 | 0.4030398E-01 | 0.1321475E-02 | 0.6520424E+00 | -0.1462894E+01 | 0.7812325E-02 | -0.5548656E-02 | 0.2263669E-02 |
| 51 | -0.995851 | 1.446174 | -0.646908 | 0.1513795E-01 | 0.6493865E-01 | 0.3637093E-02 | 0.9830036E+00 | -0.1545126E+01 | 0.1348290E-01 | -0.1073113E-01 | 0.2751765E-02 |
| 52 | -1.015004 | 1.445567 | 0.643571 | 0.1466497E-01 | 0.6231085E-01 | 0.3335194E-02 | 0.9716687E+00 | -0.1539582E+01 | 0.1290787E-01 | -0.1023803E-01 | 0.2669842E-02 |
| 53 | -1.422680 | 1.122879 | 2.469739 | 0.8550809E-02 | 0.3878688E-01 | 0.1243201E-02 | 0.6352436E+00 | -0.1479708E+01 | 0.7491110E-02 | -0.5285500E-02 | 0.2205610E-02 |
| 55 | -1.310080 | -0.005684 | 1.650933 | 0.5707103E-02 | 0.2172883E-01 | 0.4487987E-03 | 0.5780114E+00 | -0.1717398E+01 | 0.4144784E-02 | -0.2857362E-02 | 0.1287423E-02 |
| 56 | 1.426809 | 0.640663 | 0.886181 | 0.7787841E-02 | 0.3096242E-01 | 0.7195759E-03 | 0.6809890E+00 | -0.1381937E+01 | 0.6038947E-02 | -0.4337290E-02 | 0.1701657E-02 |
| 58 | 0.146773 | 0.928183 | 1.548200 | 0.8837281E-02 | 0.3528553E-01 | 0.9333691E-03 | 0.7377021E+00 | -0.1380043E+01 | 0.6965514E-02 | -0.5109645E-02 | 0.1855869E-02 |
| 64 | 0.158081 | 0.943828 | -1.551508 | 0.8646476E-02 | 0.3410397E-01 | 0.8750378E-03 | 0.7359927E+00 | -0.1383041E+01 | 0.6729839E-02 | -0.4933686E-02 | 0.1796153E-02 |
| 68 | 0.774342 | 2.580254 | 0.717727 | 0.3012280E-01 | 0.1171832E+00 | 0.1909667E-01 | 0.1714906E+01 | -0.4272889E+01 | 0.2790378E-01 | -0.2651177E-01 | 0.1392010E-02 |
| 76 | 1.554144 | -1.463466 | -1.716465 | 0.2563630E-01 | 0.9417422E-01 | 0.1175614E-01 | 0.1630948E+01 | -0.3260121E+01 | 0.2209542E-01 | -0.2064729E-01 | 0.1448135E-02 |
| 77 | 1.419120 | -1.595858 | 1.720016 | 0.2460780E-01 | 0.9116467E-01 | 0.1127921E-01 | 0.1573649E+01 | -0.3696355E+01 | 0.2117166E-01 | -0.1955216E-01 | 0.1619506E-02 |
| 79 | 1.389561 | -1.435435 | 2.820687 | 0.1207215E-01 | 0.5429944E-01 | 0.1663535E-02 | 0.8062292E+00 | -0.1094775E+01 | 0.1087398E-01 | -0.8173103E-02 | 0.2700879E-02 |
| 80 | 1.511851 | 1.220175 | -2.274789 | 0.5676836E-02 | 0.2355186E-01 | 0.5723668E-03 | 0.5285652E+00 | -0.2014901E+01 | 0.4444005E-02 | -0.3000046E-02 | 0.1443959E-02 |
| 81 | 1.081158 | -0.378864 | -2.527027 | 0.2399357E-01 | 0.8964503E-01 | 0.9862584E-02 | 0.1534306E+01 | -0.2548948E+01 | 0.2067179E-01 | -0.1893233E-01 | 0.1739466E-02 |
| 83 | 1.576880 | -0.664891 | 0.030897 | 0.8189705E-02 | 0.3230496E-01 | 0.8153376E-03 | 0.7097811E+00 | -0.1423559E+01 | 0.6339553E-02 | -0.4602867E-02 | 0.1736686E-02 |
| 85 | 1.185900 | -0.396701 | 2.437883 | 0.2509021E-01 | 0.9531366E-01 | 0.1238094E-01 | 0.1554647E+01 | -0.3909978E+01 | 0.2205974E-01 | -0.2029106E-01 | 0.1768675E-02 |
| 86 | 1.505426 | 1.271449 | 2.210161 | 0.5463147E-02 | 0.2245643E-01 | 0.5422999E-03 | 0.5200087E+00 | -0.2254901E+01 | 0.4229302E-02 | -0.2844497E-02 | 0.1384805E-02 |
| 89 | 2.025229 | -2.054017 | -0.218354 | 0.5866499E-02 | 0.2453295E-01 | 0.7003954E-03 | 0.5359962E+00 | -0.3381880E+01 | 0.4636723E-02 | -0.3140209E-02 | 0.1496514E-02 |
| 90 | 2.030846 | -2.064365 | 0.239943 | 0.5828122E-02 | 0.2427480E-01 | 0.6564768E-03 | 0.5358031E+00 | -0.2590100E+01 | 0.4587738E-02 | -0.3106776E-02 | 0.1480962E-02 |
| 92 | 1.436353 | 0.691400 | -0.883316 | 0.7865743E-02 | 0.3129622E-01 | 0.7167603E-03 | 0.6849953E+00 | -0.1357054E+01 | 0.6109276E-02 | -0.4394498E-02 | 0.1714778E-02 |
| 97 | -1.667922 | 2.421442 | -0.001986 | 0.8680513E-02 | 0.3817415E-01 | 0.1143045E-02 | 0.6618396E+00 | -0.1375357E+01 | 0.7415074E-02 | -0.5286610E-02 | 0.2128464E-02 |
| 99 | -1.225018 | -0.051948 | -1.656496 | 0.6102892E-02 | 0.2350327E-01 | 0.4991209E-03 | 0.5975547E+00 | -0.1607382E+01 | 0.4502398E-02 | -0.3128980E-02 | 0.1373419E-02 |
| 104 | -0.485385 | -3.073604 | 0.032665 | 0.1489479E-01 | 0.6924508E-01 | 0.3774055E-02 | 0.8973217E+00 | -0.1431588E+01 | 0.1412981E-01 | -0.1094835E-01 | 0.3181460E-02 |
| 105 | 2.938262 | 0.559805 | -0.033731 | 0.1258556E-01 | 0.6247011E-01 | 0.2625954E-02 | 0.7511530E+00 | -0.1267793E+01 | 0.1236688E-01 | -0.9116228E-02 | 0.3250651E-02 |
| 111 | 0.276857 | -1.195821 | -2.511200 | 0.2698456E-01 | 0.1039251E+00 | 0.1381877E-01 | 0.1609725E+01 | -0.2870573E+01 | 0.2429130E-01 | -0.2260133E-01 | 0.1689974E-02 |
| 112 | 1.376530 | -1.425324 | -2.824252 | 0.1204077E-01 | 0.5419327E-01 | 0.1652211E-02 | 0.8043124E+00 | -0.1086504E+01 | 0.1084839E-01 | -0.8148465E-02 | 0.2699926E-02 |
| 117 | 1.427787 | 1.684924 | -1.994384 | 0.5803186E-02 | 0.2406494E-01 | 0.6646729E-03 | 0.5366269E+00 | -0.3074548E+01 | 0.4548903E-02 | -0.3081570E-02 | 0.1467333E-02 |
| 125 | 0.292202 | -1.341242 | 2.441947 | 0.2926133E-01 | 0.1150415E+00 | 0.1861044E-01 | 0.1664366E+01 | -0.4912903E+01 | 0.2715155E-01 | -0.2554272E-01 | 0.1608825E-02 |
| 131 | -0.298000 | 2.778522 | 0.009997 | 0.2776411E-01 | 0.1020092E+00 | 0.1414535E-01 | 0.1719676E+01 | -0.3596220E+01 | 0.2431083E-01 | -0.2311934E-01 | 0.1191485E-02 |
| 144 | 0.784615 | 2.573475 | -0.703455 | 0.3015171E-01 | 0.1183000E+00 | 0.1958288E-01 | 0.1701434E+01 | -0.4550587E+01 | 0.2810332E-01 | -0.2663164E-01 | 0.1471684E-02 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 54 | -1.384894 | 2.077456 | 0.002738 | 0.8210764E-02 | 0.3632207E-01 | 0.6368496E-03 | 0.6339892E+00 | -0.6768907E+00 | 0.7013170E-02 | -0.4945823E-02 | 0.2067348E-02 |
| 65 | -0.984106 | 0.618135 | 1.731536 | 0.4865703E-02 | 0.1930191E-01 | 0.1561186E-03 | 0.4987951E+00 | -0.5788911E+00 | 0.3618139E-02 | -0.2410801E-02 | 0.1207339E-02 |
| 69 | 1.153473 | 1.056358 | 1.673538 | 0.4561738E-02 | 0.1901564E-01 | 0.1605637E-03 | 0.4546943E+00 | -0.3443317E+00 | 0.3529536E-02 | -0.2305162E-02 | 0.1224374E-02 |
| 70 | -0.932137 | 0.623745 | -1.738392 | 0.5003175E-02 | 0.1985848E-01 | 0.1616024E-03 | 0.5078592E+00 | -0.5598269E+00 | 0.3729969E-02 | -0.2495316E-02 | 0.1234652E-02 |
| 74 | 1.534821 | -1.594412 | 0.029347 | 0.4743088E-02 | 0.1984164E-01 | 0.1705088E-03 | 0.4650193E+00 | -0.2842974E+00 | 0.3691387E-02 | -0.2422365E-02 | 0.1269022E-02 |
| 75 | 1.329989 | -1.378971 | -2.745763 | 0.1202806E-01 | 0.5359582E-01 | 0.1395381E-02 | 0.8118484E+00 | -0.8895725E+00 | 0.1074562E-01 | -0.8092292E-02 | 0.2653332E-02 |
| 78 | 1.335132 | -1.389415 | 2.727739 | 0.1205325E-01 | 0.5371269E-01 | 0.1372737E-02 | 0.8129116E+00 | -0.8762632E+00 | 0.1077143E-01 | -0.8114696E-02 | 0.2656738E-02 |
| 96 | 1.774462 | 0.321291 | -0.002268 | 0.4680001E-02 | 0.1852643E-01 | 0.1328549E-03 | 0.4870401E+00 | -0.4029298E+00 | 0.3463701E-02 | -0.2295795E-02 | 0.1167906E-02 |
| 113 | 1.139099 | 1.096347 | -1.656128 | 0.4637206E-02 | 0.1920058E-01 | 0.1587850E-03 | 0.4627995E+00 | -0.3061965E+00 | 0.3570347E-02 | -0.2340550E-02 | 0.1229798E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 136 | 1 | 13 | 2.371083 | 2.371751 | 27 |
| 2 | 116 | 1 | 24 | 1.933654 | 1.934208 | 26 |
| 3 | 87 | 1 | 26 | 1.948873 | 1.949806 | 24 |
| 4 | 88 | 1 | 33 | 1.953497 | 1.954003 | 25 |
| 5 | 134 | 1 | 39 | 1.902427 | 1.902935 | 23 |
| 6 | 102 | 1 | 41 | 1.755118 | 1.755126 | 22 |
| 7 | 61 | 2 | 5 | 1.757386 | 1.757417 | 23 |
| 8 | 148 | 3 | 15 | 2.376271 | 2.376910 | 27 |
| 9 | 138 | 3 | 23 | 1.897997 | 1.898947 | 26 |
| 10 | 145 | 3 | 25 | 1.922360 | 1.922792 | 23 |
| 11 | 132 | 3 | 34 | 1.971799 | 1.972299 | 26 |
| 12 | 153 | 3 | 40 | 1.956096 | 1.956596 | 23 |
| 13 | 123 | 3 | 43 | 1.751382 | 1.751393 | 26 |
| 14 | 84 | 4 | 16 | 2.501897 | 2.502460 | 29 |
| 15 | 120 | 4 | 22 | 1.949637 | 1.950033 | 23 |
| 16 | 107 | 4 | 27 | 2.041522 | 2.041853 | 25 |
| 17 | 150 | 4 | 35 | 1.860078 | 1.860402 | 22 |
| 18 | 110 | 4 | 38 | 1.859637 | 1.860033 | 22 |
| 19 | 109 | 4 | 44 | 1.757592 | 1.757607 | 23 |
| 20 | 63 | 5 | 13 | 2.402324 | 2.403057 | 27 |
| 21 | 72 | 5 | 18 | 1.933040 | 1.933529 | 25 |
| 22 | 98 | 5 | 28 | 1.751278 | 1.751380 | 22 |
| 23 | 62 | 5 | 29 | 2.170608 | 2.171280 | 27 |
| 24 | 73 | 5 | 39 | 2.035518 | 2.036179 | 24 |
| 25 | 94 | 6 | 8 | 1.756142 | 1.756155 | 21 |
| 26 | 127 | 6 | 15 | 2.297171 | 2.297756 | 27 |
| 27 | 118 | 6 | 20 | 1.920950 | 1.921365 | 25 |
| 28 | 119 | 6 | 27 | 1.871435 | 1.871858 | 23 |
| 29 | 93 | 6 | 31 | 1.987100 | 1.987572 | 23 |
| 30 | 95 | 6 | 40 | 1.969109 | 1.969551 | 23 |
| 31 | 60 | 7 | 9 | 1.765393 | 1.765414 | 24 |
| 32 | 59 | 7 | 16 | 2.367171 | 2.367901 | 27 |
| 33 | 101 | 7 | 19 | 1.762987 | 1.763027 | 22 |
| 34 | 71 | 7 | 25 | 1.961997 | 1.962327 | 25 |
| 35 | 122 | 7 | 32 | 1.971244 | 1.971749 | 23 |
| 36 | 67 | 7 | 38 | 2.143039 | 2.143515 | 25 |
| 37 | 115 | 10 | 16 | 2.359988 | 2.360589 | 27 |
| 38 | 154 | 10 | 17 | 1.791063 | 1.791139 | 22 |
| 39 | 133 | 10 | 24 | 1.953071 | 1.953362 | 23 |
| 40 | 135 | 10 | 32 | 1.943633 | 1.944180 | 25 |
| 41 | 91 | 10 | 35 | 2.124477 | 2.124953 | 25 |
| 42 | 114 | 10 | 37 | 1.762792 | 1.762809 | 22 |
| 43 | 82 | 11 | 13 | 2.470490 | 2.471118 | 29 |
| 44 | 106 | 11 | 20 | 1.954920 | 1.955352 | 28 |
| 45 | 121 | 11 | 22 | 1.939613 | 1.940002 | 23 |
| 46 | 152 | 11 | 29 | 1.853003 | 1.853379 | 23 |
| 47 | 128 | 11 | 33 | 1.949953 | 1.950423 | 25 |
| 48 | 108 | 11 | 42 | 1.755277 | 1.755290 | 23 |
| 49 | 147 | 12 | 15 | 2.381290 | 2.381968 | 27 |
| 50 | 146 | 12 | 18 | 1.956359 | 1.956831 | 24 |
| 51 | 137 | 12 | 21 | 1.890469 | 1.891342 | 25 |
| 52 | 124 | 12 | 30 | 1.752599 | 1.752606 | 24 |
| 53 | 151 | 12 | 31 | 1.947964 | 1.948462 | 23 |
| 54 | 130 | 12 | 34 | 1.950470 | 1.950938 | 27 |
| 55 | 66 | 13 | 36 | 1.664841 | 1.664859 | 23 |
| 56 | 100 | 14 | 36 | 1.631654 | 1.631704 | 20 |
| 57 | 141 | 14 | 45 | 1.491963 | 1.493909 | 22 |
| 58 | 140 | 14 | 46 | 1.418439 | 1.420448 | 21 |
| 59 | 149 | 15 | 36 | 1.687755 | 1.687795 | 21 |
| 60 | 57 | 16 | 36 | 1.667767 | 1.667781 | 23 |
| 61 | 48 | 17 | 47 | 1.693092 | 1.695839 | 22 |
| 62 | 126 | 18 | 20 | 3.223576 | 3.228224 | 35 |
| 63 | 129 | 19 | 23 | 2.921962 | 2.926525 | 31 |
| 64 | 139 | 21 | 28 | 2.880079 | 2.884689 | 31 |
| 65 | 142 | 21 | 46 | 1.092411 | 1.092606 | 18 |
| 66 | 103 | 22 | 24 | 3.221433 | 3.224538 | 35 |
| 67 | 143 | 23 | 45 | 1.064600 | 1.064734 | 18 |
| 68 | 155 | 26 | 47 | 1.007457 | 1.007530 | 17 |
Timing
| Factor | |
|---|---|
| Cpu | 31118.96 |
| System | 1310.81 |
| Elapsed | 33136.53 |
Report data
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