GENERAL INFO
| Title: | /SiMo Si01Mo09O34-1H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/114656 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HMo9O34Si |
| 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: | -9 |
| 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 | 0.36 |
| System | 0.02 |
| Elapsed | 0.40 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.60 |
| System | 0.02 |
| Elapsed | 0.67 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.74 |
| System | 0.03 |
| Elapsed | 0.81 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.45 |
| System | 0.03 |
| Elapsed | 0.51 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -259.1637 | eV |
| Kinetic Energy | 345.3726 | eV |
| Coulomb (Steric+OrbInt) Energy | -53.1697 | eV |
| XC Energy | -322.8707 | eV |
| Solvation | -101.4063 | eV |
| Total Bonding Energy | -391.2377 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000082766 |
| Orthogonalized Fragments: | 0.00036108386243 |
| SCF: | 0.00015300375624 |
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 |
|---|---|---|---|
| -25.92523210 | -19.58670303 | 1.00115324 | 32.50782833 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 48.38742647 | 61.39263557 | -1.37441421 | -1.94296626 | 2.46346699 | -46.44446021 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 3.307178 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 47.697 | 39.802 | 202.851 | 290.350 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 108.184 | 109.961 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 185.893 | 191.855 | |
| G (kJ.mol-1 // kcal.mol-1) | -37648.3 // -8998.2 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| Mo | 1.746520 | -2.613596 | 1.686049 |
| Mo | -1.835524 | 2.486832 | -1.844257 |
| Mo | 1.716051 | 2.527779 | 1.890005 |
| Mo | 1.666717 | -2.593860 | -1.717212 |
| Mo | 1.693613 | 2.603180 | -1.922109 |
| Mo | -1.776066 | 2.467968 | 1.927691 |
| Mo | -0.089408 | 0.039275 | 3.583302 |
| Mo | 3.633438 | -0.155245 | -0.058527 |
| Mo | -0.144532 | 0.081393 | -3.581212 |
| O | 2.581623 | -3.664431 | -2.801742 |
| O | 2.891185 | 3.793636 | -2.465232 |
| O | -2.834543 | 3.781172 | 2.473551 |
| O | 1.152248 | -1.093392 | -0.041953 |
| O | -1.574834 | -0.855277 | 0.110881 |
| O | -0.139592 | 0.912902 | -1.369793 |
| O | -0.045298 | 0.907540 | 1.374947 |
| O | -1.466587 | -1.017050 | 3.256083 |
| O | 1.259595 | -1.150730 | -2.879212 |
| O | -2.905267 | 1.157050 | 1.427832 |
| O | 2.944655 | 1.160035 | -1.255432 |
| O | -1.432040 | -1.083672 | -3.260568 |
| O | 2.933572 | 1.195302 | 1.341046 |
| O | -3.143613 | 1.316559 | -1.657552 |
| O | 1.263209 | -1.131687 | 2.927717 |
| O | -1.654366 | 3.005120 | -0.051731 |
| O | 0.111760 | -3.283975 | 1.719306 |
| O | 1.597390 | 3.007515 | -0.016469 |
| O | 0.071320 | -3.341034 | -1.678353 |
| O | 3.555823 | -1.474424 | -1.347484 |
| O | 0.164282 | -0.115773 | -5.319146 |
| O | 1.478547 | 1.529160 | -3.438672 |
| O | -1.318129 | 1.663363 | 3.607470 |
| O | 3.467555 | -1.392771 | 1.351602 |
| O | -1.245795 | 1.647157 | -3.611141 |
| O | 1.353241 | 1.617214 | 3.502810 |
| O | 0.131882 | -0.117144 | 5.338289 |
| O | -0.014327 | 3.448245 | 2.057448 |
| O | 2.263406 | -3.432047 | 0.008272 |
| O | 0.089906 | 3.497731 | -2.186203 |
| O | 2.635161 | -3.654953 | 2.814636 |
| O | 5.355803 | 0.257653 | -0.004370 |
| O | -2.661354 | 3.893547 | -2.553283 |
| O | 2.791732 | 3.817625 | 2.461599 |
| Si | -0.125152 | -0.037928 | 0.003259 |
| H | -2.168567 | -0.213336 | 0.595924 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 45 |
| 3,-1 | 67 |
| 3,+1 | 33 |
| 3,+3 | 10 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 1.746520 | -2.613596 | 1.686049 | 0.1240650E+06 |
| 2 | -1.835524 | 2.486832 | -1.844257 | 0.1240650E+06 |
| 3 | 1.716051 | 2.527779 | 1.890005 | 0.1240651E+06 |
| 4 | 1.666717 | -2.593860 | -1.717212 | 0.1240650E+06 |
| 5 | 1.693613 | 2.603180 | -1.922109 | 0.1240652E+06 |
| 6 | -1.776066 | 2.467968 | 1.927691 | 0.1240649E+06 |
| 7 | -0.089408 | 0.039275 | 3.583302 | 0.1240649E+06 |
| 8 | 3.633438 | -0.155245 | -0.058527 | 0.1240652E+06 |
| 9 | -0.144532 | 0.081393 | -3.581212 | 0.1240650E+06 |
| 10 | 2.581623 | -3.664431 | -2.801742 | 0.3192590E+03 |
| 11 | 2.891185 | 3.793636 | -2.465232 | 0.3192446E+03 |
| 12 | -2.834543 | 3.781172 | 2.473551 | 0.3192683E+03 |
| 13 | 1.152248 | -1.093392 | -0.041953 | 0.3186990E+03 |
| 14 | -1.574834 | -0.855277 | 0.110881 | 0.3185813E+03 |
| 15 | -0.139592 | 0.912902 | -1.369793 | 0.3187238E+03 |
| 16 | -0.045298 | 0.907540 | 1.374947 | 0.3187163E+03 |
| 17 | -1.466587 | -1.017050 | 3.256083 | 0.3193499E+03 |
| 18 | 1.259595 | -1.150730 | -2.879212 | 0.3189793E+03 |
| 19 | -2.905267 | 1.157050 | 1.427832 | 0.3192583E+03 |
| 20 | 2.944655 | 1.160035 | -1.255432 | 0.3190015E+03 |
| 21 | -1.432040 | -1.083672 | -3.260568 | 0.3193396E+03 |
| 22 | 2.933572 | 1.195302 | 1.341046 | 0.3190283E+03 |
| 23 | -3.143613 | 1.316559 | -1.657552 | 0.3193368E+03 |
| 24 | 1.263209 | -1.131687 | 2.927717 | 0.3189719E+03 |
| 25 | -1.654366 | 3.005120 | -0.051731 | 0.3190016E+03 |
| 26 | 0.111760 | -3.283975 | 1.719306 | 0.3193428E+03 |
| 27 | 1.597390 | 3.007515 | -0.016469 | 0.3189967E+03 |
| 28 | 0.071320 | -3.341034 | -1.678353 | 0.3193424E+03 |
| 29 | 3.555823 | -1.474424 | -1.347484 | 0.3191118E+03 |
| 30 | 0.164282 | -0.115773 | -5.319146 | 0.3192603E+03 |
| 31 | 1.478547 | 1.529160 | -3.438672 | 0.3190872E+03 |
| 32 | -1.318129 | 1.663363 | 3.607470 | 0.3190283E+03 |
| 33 | 3.467555 | -1.392771 | 1.351602 | 0.3190678E+03 |
| 34 | -1.245795 | 1.647157 | -3.611141 | 0.3190271E+03 |
| 35 | 1.353241 | 1.617214 | 3.502810 | 0.3190722E+03 |
| 36 | 0.131882 | -0.117144 | 5.338289 | 0.3192618E+03 |
| 37 | -0.014327 | 3.448245 | 2.057448 | 0.3190352E+03 |
| 38 | 2.263406 | -3.432047 | 0.008272 | 0.3190184E+03 |
| 39 | 0.089906 | 3.497731 | -2.186203 | 0.3191021E+03 |
| 40 | 2.635161 | -3.654953 | 2.814636 | 0.3192666E+03 |
| 41 | 5.355803 | 0.257653 | -0.004370 | 0.3192484E+03 |
| 42 | -2.661354 | 3.893547 | -2.553283 | 0.3192515E+03 |
| 43 | 2.791732 | 3.817625 | 2.461599 | 0.3192495E+03 |
| 44 | -0.125152 | -0.037928 | 0.003259 | 0.1943370E+04 |
| 45 | -2.168567 | -0.213336 | 0.595924 | 0.4404665E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 46 | -2.957724 | 1.273524 | -0.115673 | 0.7073400E-02 | 0.2719841E-01 | 0.1237446E-02 | 0.6603638E+00 | 0.3931869E+00 | 0.5281438E-02 | -0.3763272E-02 | 0.1518166E-02 |
| 47 | -0.823210 | 2.998958 | -2.019048 | 0.7198355E-01 | 0.2875311E+00 | 0.2370285E+00 | 0.2985271E+01 | 0.2303881E-01 | 0.8368678E-01 | -0.9549079E-01 | -0.1180400E-01 |
| 50 | -1.737265 | 2.744144 | -0.890430 | 0.1564977E+00 | 0.6350470E+00 | 0.1339023E+01 | 0.4931593E+01 | 0.2372434E-01 | 0.2363326E+00 | -0.3139034E+00 | -0.7757080E-01 |
| 51 | -1.707700 | 2.735406 | 0.887102 | 0.9979635E-01 | 0.4062835E+00 | 0.5048995E+00 | 0.3641736E+01 | 0.1976679E-02 | 0.1293630E+00 | -0.1571550E+00 | -0.2779209E-01 |
| 57 | -0.585938 | -2.103936 | 2.506725 | 0.5953123E-02 | 0.2341872E-01 | 0.8820201E-03 | 0.5753846E+00 | 0.9667829E+00 | 0.4464568E-02 | -0.3074457E-02 | 0.1390111E-02 |
| 61 | -0.137108 | 0.488322 | -2.434445 | 0.5029359E-01 | 0.1891527E+00 | 0.9694031E-01 | 0.2496443E+01 | 0.7945170E-02 | 0.5120082E-01 | -0.5511347E-01 | -0.3912650E-02 |
| 62 | 0.586673 | -0.566243 | -3.197286 | 0.1152016E+00 | 0.4723209E+00 | 0.7004744E+00 | 0.3979302E+01 | 0.5451833E-02 | 0.1570330E+00 | -0.1959857E+00 | -0.3895273E-01 |
| 64 | 0.400114 | -0.476564 | -0.018624 | 0.1375065E+00 | 0.7133508E+00 | 0.1561080E+01 | 0.3538739E+01 | 0.1324865E-01 | 0.2240736E+00 | -0.2698094E+00 | -0.4573586E-01 |
| 67 | 0.616353 | -0.581239 | 3.221914 | 0.1445065E+00 | 0.5896094E+00 | 0.1135992E+01 | 0.4650800E+01 | 0.2143110E-01 | 0.2125247E+00 | -0.2776471E+00 | -0.6512236E-01 |
| 75 | 0.700663 | 0.837720 | -3.489039 | 0.7621070E-01 | 0.3038056E+00 | 0.2685223E+00 | 0.3107257E+01 | 0.2426410E-01 | 0.8996770E-01 | -0.1039840E+00 | -0.1401629E-01 |
| 79 | 1.642516 | 2.795990 | -0.912235 | 0.1296935E+00 | 0.5330990E+00 | 0.8974211E+00 | 0.4295387E+01 | 0.2095042E-01 | 0.1842610E+00 | -0.2352471E+00 | -0.5098619E-01 |
| 80 | 1.649639 | 2.762790 | 0.881474 | 0.1236990E+00 | 0.5122177E+00 | 0.8169509E+00 | 0.4131449E+01 | 0.1064470E-01 | 0.1735447E+00 | -0.2190349E+00 | -0.4549024E-01 |
| 81 | 2.331222 | 3.237218 | -2.211869 | 0.2069944E+00 | 0.7528651E+00 | 0.2238549E+01 | 0.6629697E+01 | 0.1672297E-02 | 0.3334470E+00 | -0.4786777E+00 | -0.1452307E+00 |
| 82 | 2.287848 | 3.214989 | 2.195047 | 0.2066084E+00 | 0.7629183E+00 | 0.2258392E+01 | 0.6522014E+01 | 0.1263229E-02 | 0.3344766E+00 | -0.4782236E+00 | -0.1437470E+00 |
| 83 | 2.221720 | -3.167743 | 2.286578 | 0.2065347E+00 | 0.7741812E+00 | 0.2287691E+01 | 0.6423310E+01 | 0.1807586E-01 | 0.3362304E+00 | -0.4789155E+00 | -0.1426851E+00 |
| 84 | 2.642897 | -2.001284 | -1.512013 | 0.6758945E-01 | 0.2702161E+00 | 0.2058259E+00 | 0.2860005E+01 | 0.2057881E-01 | 0.7723682E-01 | -0.8691963E-01 | -0.9682804E-02 |
| 85 | 2.636940 | -1.963751 | 1.499547 | 0.8431525E-01 | 0.3401939E+00 | 0.3408797E+00 | 0.3283952E+01 | 0.2560001E-01 | 0.1032482E+00 | -0.1214479E+00 | -0.1819970E-01 |
| 86 | 3.525945 | -0.808894 | 0.687036 | 0.1576440E+00 | 0.6013089E+00 | 0.1286295E+01 | 0.5272031E+01 | 0.4030157E-01 | 0.2323064E+00 | -0.3142857E+00 | -0.8197922E-01 |
| 88 | 3.251486 | 0.552593 | 0.666555 | 0.9744427E-01 | 0.3976435E+00 | 0.4760550E+00 | 0.3575854E+01 | 0.5288163E-02 | 0.1255204E+00 | -0.1516299E+00 | -0.2610951E-01 |
| 89 | 3.252281 | 0.543139 | -0.679265 | 0.1440703E+00 | 0.5965189E+00 | 0.1132581E+01 | 0.4573825E+01 | 0.2524643E-01 | 0.2131020E+00 | -0.2770743E+00 | -0.6397231E-01 |
| 91 | -2.530898 | 1.859730 | -1.746717 | 0.2111186E+00 | 0.8139131E+00 | 0.2447840E+01 | 0.6337421E+01 | 0.6640496E-02 | 0.3505734E+00 | -0.4976686E+00 | -0.1470951E+00 |
| 92 | -2.368673 | 1.764539 | 1.656306 | 0.1936867E+00 | 0.7446755E+00 | 0.2013392E+01 | 0.5999922E+01 | 0.3556128E-01 | 0.3102790E+00 | -0.4343892E+00 | -0.1241102E+00 |
| 96 | -0.596033 | -2.163825 | -2.487876 | 0.6237838E-02 | 0.2446333E-01 | 0.9852108E-03 | 0.5954167E+00 | 0.8313698E+00 | 0.4684133E-02 | -0.3252434E-02 | 0.1431699E-02 |
| 97 | -0.068112 | 0.467479 | 2.439548 | 0.4926833E-01 | 0.1834298E+00 | 0.9132915E-01 | 0.2487462E+01 | 0.1789131E-01 | 0.4958307E-01 | -0.5330869E-01 | -0.3725625E-02 |
| 98 | -0.729141 | 0.893778 | 3.576974 | 0.1077680E+00 | 0.4118386E+00 | 0.5614866E+00 | 0.4083534E+01 | 0.3516076E-01 | 0.1387130E+00 | -0.1744663E+00 | -0.3575332E-01 |
| 100 | -0.722276 | 0.910998 | -3.578305 | 0.1460242E+00 | 0.5512250E+00 | 0.1088772E+01 | 0.5062039E+01 | 0.5792988E-01 | 0.2081343E+00 | -0.2784623E+00 | -0.7032801E-01 |
| 102 | -2.316004 | 0.328807 | -0.736328 | 0.6273524E-02 | 0.2391657E-01 | 0.9156235E-03 | 0.6148468E+00 | 0.2777591E+00 | 0.4598804E-02 | -0.3218466E-02 | 0.1380338E-02 |
| 103 | 1.387398 | -1.810713 | -0.863059 | 0.5689565E-01 | 0.2175791E+00 | 0.1320583E+00 | 0.2665596E+01 | 0.1784943E-01 | 0.6042894E-01 | -0.6646310E-01 | -0.6034161E-02 |
| 105 | -0.971269 | 1.672445 | -1.582775 | 0.5061715E-01 | 0.1879310E+00 | 0.9717948E-01 | 0.2539671E+01 | 0.1851176E-01 | 0.5120863E-01 | -0.5543450E-01 | -0.4225872E-02 |
| 107 | -0.895480 | 1.662610 | 1.623069 | 0.4680469E-01 | 0.1781507E+00 | 0.8226196E-01 | 0.2351299E+01 | 0.2608059E-01 | 0.4714536E-01 | -0.4975303E-01 | -0.2607671E-02 |
| 110 | 2.368814 | -0.633084 | -0.047887 | 0.2598313E-01 | 0.9745154E-01 | 0.1940563E-01 | 0.1611797E+01 | 0.5405473E-01 | 0.2278659E-01 | -0.2121030E-01 | 0.1576291E-02 |
| 113 | 0.820545 | 1.693553 | 1.608611 | 0.4080937E-01 | 0.1575112E+00 | 0.6072586E-01 | 0.2116256E+01 | 0.7592664E-02 | 0.4014078E-01 | -0.4090376E-01 | -0.7629820E-03 |
| 115 | 0.660911 | 0.866748 | 3.524687 | 0.8406741E-01 | 0.3366576E+00 | 0.3357458E+00 | 0.3302206E+01 | 0.3176187E-01 | 0.1024310E+00 | -0.1206975E+00 | -0.1826657E-01 |
| 116 | 0.764485 | 1.734687 | -1.628828 | 0.3220644E-01 | 0.1225173E+00 | 0.3370578E-01 | 0.1833666E+01 | 0.2718188E-01 | 0.2978022E-01 | -0.2893110E-01 | 0.8491172E-03 |
| 117 | 2.338603 | 1.840634 | -1.559475 | 0.1080453E+00 | 0.4480219E+00 | 0.6091847E+00 | 0.3769849E+01 | 0.7021508E-02 | 0.1450443E+00 | -0.1780831E+00 | -0.3303881E-01 |
| 118 | 0.796433 | 2.996894 | 1.969222 | 0.1285307E+00 | 0.4924065E+00 | 0.8250168E+00 | 0.4581078E+01 | 0.4492270E-01 | 0.1760574E+00 | -0.2290132E+00 | -0.5295581E-01 |
| 119 | 2.349034 | 1.818731 | 1.582564 | 0.1521942E+00 | 0.6245625E+00 | 0.1266328E+01 | 0.4786678E+01 | 0.3525457E-01 | 0.2286595E+00 | -0.3011785E+00 | -0.7251893E-01 |
| 120 | 1.569909 | 2.021994 | -2.715450 | 0.1629767E+00 | 0.6183525E+00 | 0.1377059E+01 | 0.5419006E+01 | 0.4885370E-01 | 0.2426778E+00 | -0.3307674E+00 | -0.8808962E-01 |
| 122 | 3.576476 | -0.855891 | -0.739904 | 0.1731303E+00 | 0.6555800E+00 | 0.1570743E+01 | 0.5652960E+01 | 0.5015374E-01 | 0.2636787E+00 | -0.3634623E+00 | -0.9978365E-01 |
| 123 | -1.481612 | -0.840618 | 1.711101 | 0.6912059E-02 | 0.2660027E-01 | 0.1162137E-02 | 0.6497400E+00 | 0.1391171E+00 | 0.5153513E-02 | -0.3656960E-02 | 0.1496553E-02 |
| 125 | 0.815575 | -2.991947 | -1.693105 | 0.2127201E+00 | 0.8180332E+00 | 0.2485726E+01 | 0.6385425E+01 | 0.9421788E-02 | 0.3539843E+00 | -0.5034602E+00 | -0.1494760E+00 |
| 126 | 1.975468 | -3.017116 | -0.801608 | 0.1155061E+00 | 0.4409826E+00 | 0.6568431E+00 | 0.4280880E+01 | 0.4265898E-01 | 0.1521552E+00 | -0.1940647E+00 | -0.4190951E-01 |
| 127 | 0.873296 | -2.967842 | 1.701161 | 0.2101137E+00 | 0.8180472E+00 | 0.2438015E+01 | 0.6255455E+01 | 0.1133613E-01 | 0.3495603E+00 | -0.4946087E+00 | -0.1450485E+00 |
| 128 | 2.045932 | 0.070490 | 2.142636 | 0.5261862E-02 | 0.2099472E-01 | 0.6037893E-03 | 0.5224789E+00 | 0.4168542E+01 | 0.3956175E-02 | -0.2663669E-02 | 0.1292506E-02 |
| 129 | 4.551262 | 0.064174 | -0.029520 | 0.2080755E+00 | 0.7476243E+00 | 0.2242560E+01 | 0.6734384E+01 | 0.2890783E-02 | 0.3343869E+00 | -0.4818678E+00 | -0.1474808E+00 |
| 130 | -2.338985 | 3.167759 | 2.218500 | 0.2070150E+00 | 0.7783624E+00 | 0.2302143E+01 | 0.6413589E+01 | 0.1217823E-01 | 0.3377311E+00 | -0.4808716E+00 | -0.1431405E+00 |
| 131 | -2.272884 | 3.236919 | -2.224179 | 0.2044204E+00 | 0.7631693E+00 | 0.2229198E+01 | 0.6405201E+01 | 0.1545042E-01 | 0.3308721E+00 | -0.4709518E+00 | -0.1400798E+00 |
| 133 | -0.826201 | -0.520325 | 3.405714 | 0.2105860E+00 | 0.8187032E+00 | 0.2448461E+01 | 0.6273873E+01 | 0.1043380E-01 | 0.3504689E+00 | -0.4962619E+00 | -0.1457931E+00 |
| 134 | -0.725652 | -0.367411 | 0.050839 | 0.1363303E+00 | 0.6812036E+00 | 0.1486043E+01 | 0.3653060E+01 | 0.8254949E-01 | 0.2172205E+00 | -0.2641401E+00 | -0.4691959E-01 |
| 136 | 1.438598 | -1.825710 | -2.320838 | 0.1477511E+00 | 0.6008381E+00 | 0.1190012E+01 | 0.4735949E+01 | 0.1663683E-01 | 0.2187038E+00 | -0.2871980E+00 | -0.6849426E-01 |
| 137 | 1.481359 | -1.828724 | 2.327636 | 0.1161649E+00 | 0.4740454E+00 | 0.7086522E+00 | 0.4020237E+01 | 0.5461057E-02 | 0.1584148E+00 | -0.1983183E+00 | -0.3990350E-01 |
| 138 | -2.398385 | 0.259313 | 0.874646 | 0.3909929E-01 | 0.1153296E+00 | 0.6296239E-01 | 0.2691248E+01 | 0.2199983E-01 | 0.3215413E-01 | -0.3547585E-01 | -0.3321725E-02 |
| 140 | -1.522775 | 2.033618 | 2.805826 | 0.1443328E+00 | 0.5501321E+00 | 0.1065619E+01 | 0.4974559E+01 | 0.6154140E-01 | 0.2057163E+00 | -0.2738997E+00 | -0.6818333E-01 |
| 141 | -1.512752 | 2.036688 | -2.760499 | 0.1061547E+00 | 0.4067752E+00 | 0.5461450E+00 | 0.4031723E+01 | 0.3460143E-01 | 0.1361294E+00 | -0.1705650E+00 | -0.3443560E-01 |
| 142 | -0.840724 | 2.967840 | 1.986830 | 0.1126581E+00 | 0.4442662E+00 | 0.6296816E+00 | 0.4076060E+01 | 0.4269312E-01 | 0.1494967E+00 | -0.1879268E+00 | -0.3843013E-01 |
| 143 | 0.021573 | -0.021731 | -4.507059 | 0.2055459E+00 | 0.7711975E+00 | 0.2265252E+01 | 0.6396794E+01 | 0.1797343E-01 | 0.3340826E+00 | -0.4753658E+00 | -0.1412832E+00 |
| 144 | -0.830700 | -0.539653 | -3.406706 | 0.2109174E+00 | 0.8159903E+00 | 0.2446856E+01 | 0.6311251E+01 | 0.8127080E-02 | 0.3505783E+00 | -0.4971591E+00 | -0.1465808E+00 |
| 146 | 1.425287 | -1.821064 | 0.810549 | 0.4840184E-01 | 0.1836056E+00 | 0.8975346E-01 | 0.2412665E+01 | 0.8559730E-02 | 0.4905839E-01 | -0.5221538E-01 | -0.3156981E-02 |
| 147 | 0.029215 | -0.041336 | 4.518635 | 0.2058135E+00 | 0.7699266E+00 | 0.2267537E+01 | 0.6421263E+01 | 0.1724409E-01 | 0.3343170E+00 | -0.4761523E+00 | -0.1418353E+00 |
| 148 | -0.131911 | 0.353476 | -0.562940 | 0.1340154E+00 | 0.6771430E+00 | 0.1423819E+01 | 0.3571554E+01 | 0.1020328E-01 | 0.2136260E+00 | -0.2579663E+00 | -0.4434027E-01 |
| 149 | -0.092374 | 0.351469 | 0.568921 | 0.1347253E+00 | 0.6853162E+00 | 0.1452671E+01 | 0.3560169E+01 | 0.4641952E-02 | 0.2158794E+00 | -0.2604298E+00 | -0.4455037E-01 |
| 150 | -2.033851 | -0.356305 | 0.486770 | 0.3166724E+00 | -0.1586682E+01 | 0.5458612E+01 | -0.6389599E+01 | 0.6725197E-02 | 0.1579806E+00 | -0.7126318E+00 | -0.5546512E+00 |
| 151 | -0.030061 | 2.979936 | -0.061568 | 0.5461431E-02 | 0.2178740E-01 | 0.6682676E-03 | 0.5356961E+00 | 0.2403430E+01 | 0.4117543E-02 | -0.2788235E-02 | 0.1329307E-02 |
| 152 | 1.511601 | 2.035582 | 2.734101 | 0.1564365E+00 | 0.5994134E+00 | 0.1270380E+01 | 0.5221361E+01 | 0.5496513E-01 | 0.2303086E+00 | -0.3107639E+00 | -0.8045529E-01 |
| 153 | 0.835228 | 3.064389 | -2.054451 | 0.1691759E+00 | 0.6434047E+00 | 0.1500354E+01 | 0.5542339E+01 | 0.5270285E-01 | 0.2558161E+00 | -0.3507810E+00 | -0.9496490E-01 |
| 154 | 2.157222 | -3.163599 | -2.293044 | 0.2048829E+00 | 0.7728618E+00 | 0.2258296E+01 | 0.6348739E+01 | 0.1759045E-01 | 0.3332560E+00 | -0.4732966E+00 | -0.1400406E+00 |
| 155 | 2.013146 | -3.028949 | 0.792155 | 0.1381585E+00 | 0.5210541E+00 | 0.9641751E+00 | 0.4883070E+01 | 0.5285899E-01 | 0.1928567E+00 | -0.2554498E+00 | -0.6259315E-01 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 48 | -2.741740 | 1.537797 | -0.103404 | 0.6800976E-02 | 0.2910854E-01 | 0.8462918E-03 | 0.5779339E+00 | -0.1853868E+01 | 0.5552374E-02 | -0.3827613E-02 | 0.1724761E-02 |
| 52 | -0.027288 | 2.977377 | -0.308523 | 0.5414670E-02 | 0.2223885E-01 | 0.5451716E-03 | 0.5173536E+00 | -0.2532792E+01 | 0.4185865E-02 | -0.2812017E-02 | 0.1373848E-02 |
| 53 | -1.526552 | 0.588288 | 1.015261 | 0.1231825E-01 | 0.5040180E-01 | 0.1929906E-02 | 0.8982875E+00 | -0.1391223E+01 | 0.1028677E-01 | -0.7973093E-02 | 0.2313679E-02 |
| 55 | -0.034446 | 3.000953 | 0.194955 | 0.5407639E-02 | 0.2214866E-01 | 0.5430047E-03 | 0.5183366E+00 | -0.2488003E+01 | 0.4169796E-02 | -0.2802427E-02 | 0.1367369E-02 |
| 56 | -0.367037 | -2.030305 | -2.525958 | 0.6120413E-02 | 0.2636807E-01 | 0.7546105E-03 | 0.5351834E+00 | -0.2198369E+01 | 0.4982669E-02 | -0.3373319E-02 | 0.1609350E-02 |
| 58 | 0.746194 | -0.599428 | 1.517838 | 0.8513869E-02 | 0.3441369E-01 | 0.9137330E-03 | 0.7108209E+00 | -0.1410739E+01 | 0.6754864E-02 | -0.4906305E-02 | 0.1848559E-02 |
| 59 | -0.381129 | -1.991497 | 2.543650 | 0.5874955E-02 | 0.2526414E-01 | 0.7077439E-03 | 0.5217344E+00 | -0.2348622E+01 | 0.4759906E-02 | -0.3203776E-02 | 0.1556130E-02 |
| 60 | -0.677391 | 1.195713 | 2.497767 | 0.2504199E-01 | 0.9243552E-01 | 0.1157157E-01 | 0.1597922E+01 | -0.3675859E+01 | 0.2156028E-01 | -0.2001169E-01 | 0.1548595E-02 |
| 63 | 0.671653 | -0.534375 | -1.555336 | 0.9097094E-02 | 0.3724390E-01 | 0.1068009E-02 | 0.7334927E+00 | -0.1408868E+01 | 0.7345572E-02 | -0.5380169E-02 | 0.1965403E-02 |
| 65 | 1.660097 | -2.260683 | 0.014448 | 0.2790105E-01 | 0.1108477E+00 | 0.1743782E-01 | 0.1595587E+01 | -0.5785812E+01 | 0.2584409E-01 | -0.2397625E-01 | 0.1867843E-02 |
| 68 | -0.820681 | 1.641873 | 0.040475 | 0.8417405E-02 | 0.3302821E-01 | 0.8563129E-03 | 0.7267056E+00 | -0.1428525E+01 | 0.6504777E-02 | -0.4752500E-02 | 0.1752277E-02 |
| 69 | 1.493865 | 0.484045 | -0.813787 | 0.6585055E-02 | 0.2490029E-01 | 0.5052505E-03 | 0.6402375E+00 | -0.1469618E+01 | 0.4814303E-02 | -0.3403533E-02 | 0.1410770E-02 |
| 70 | -1.939075 | 0.495507 | -0.855065 | 0.5900431E-02 | 0.2300503E-01 | 0.5140382E-03 | 0.5771163E+00 | -0.1772696E+01 | 0.4387362E-02 | -0.3023467E-02 | 0.1363895E-02 |
| 71 | 1.577808 | 0.409150 | 0.767684 | 0.6519626E-02 | 0.2463302E-01 | 0.4873329E-03 | 0.6365024E+00 | -0.1452454E+01 | 0.4758793E-02 | -0.3359332E-02 | 0.1399461E-02 |
| 72 | 1.954680 | 0.181682 | 2.213563 | 0.5250941E-02 | 0.2143202E-01 | 0.5405551E-03 | 0.5100490E+00 | -0.3905290E+01 | 0.4027477E-02 | -0.2696950E-02 | 0.1330527E-02 |
| 73 | 2.197079 | -0.109707 | 2.035886 | 0.5221122E-02 | 0.2102590E-01 | 0.5087673E-03 | 0.5149895E+00 | -0.2852928E+01 | 0.3955488E-02 | -0.2654501E-02 | 0.1300987E-02 |
| 74 | 2.927008 | -2.039433 | -0.008292 | 0.1137363E-01 | 0.5158415E-01 | 0.1652017E-02 | 0.7684137E+00 | -0.1200555E+01 | 0.1024894E-01 | -0.7601843E-02 | 0.2647097E-02 |
| 76 | 0.627936 | 1.188725 | -2.422163 | 0.2250630E-01 | 0.8584707E-01 | 0.1046979E-01 | 0.1440106E+01 | -0.5771196E+01 | 0.1945905E-01 | -0.1745633E-01 | 0.2002718E-02 |
| 78 | 0.662981 | 1.667662 | -0.025637 | 0.7309667E-02 | 0.2846338E-01 | 0.6383209E-03 | 0.6665347E+00 | -0.1432617E+01 | 0.5534389E-02 | -0.3952934E-02 | 0.1581455E-02 |
| 87 | 2.480570 | 1.781959 | 0.025344 | 0.1220704E-01 | 0.6003022E-01 | 0.2413745E-02 | 0.7428945E+00 | -0.1255948E+01 | 0.1186321E-01 | -0.8718862E-02 | 0.3144347E-02 |
| 90 | -2.588230 | 0.647514 | -0.252499 | 0.5325623E-02 | 0.2018250E-01 | 0.3826637E-03 | 0.5545263E+00 | -0.1690397E+01 | 0.3830072E-02 | -0.2614519E-02 | 0.1215553E-02 |
| 94 | 0.062525 | 2.102681 | -2.941546 | 0.1147423E-01 | 0.5172251E-01 | 0.1655270E-02 | 0.7776892E+00 | -0.1194549E+01 | 0.1029642E-01 | -0.7662213E-02 | 0.2634208E-02 |
| 95 | -1.157661 | -0.551258 | 1.715632 | 0.6443185E-02 | 0.2546954E-01 | 0.5944722E-03 | 0.6036146E+00 | -0.1635961E+01 | 0.4885498E-02 | -0.3403610E-02 | 0.1481887E-02 |
| 99 | -0.003975 | 2.105382 | 2.911159 | 0.1183610E-01 | 0.5435904E-01 | 0.1742790E-02 | 0.7792724E+00 | -0.1155814E+01 | 0.1082486E-01 | -0.8059961E-02 | 0.2764899E-02 |
| 101 | 1.997454 | 0.143793 | -2.166520 | 0.5074629E-02 | 0.2067157E-01 | 0.4842504E-03 | 0.4995513E+00 | -0.2785665E+01 | 0.3875533E-02 | -0.2583174E-02 | 0.1292360E-02 |
| 104 | -0.794668 | 1.335748 | -2.397493 | 0.2705823E-01 | 0.1048337E+00 | 0.1495582E-01 | 0.1603040E+01 | -0.3944223E+01 | 0.2447448E-01 | -0.2274054E-01 | 0.1733948E-02 |
| 109 | 2.383335 | -1.175593 | -0.613865 | 0.2032276E-01 | 0.7460267E-01 | 0.7802566E-02 | 0.1397966E+01 | -0.5218670E+01 | 0.1677928E-01 | -0.1490789E-01 | 0.1871390E-02 |
| 111 | 2.387319 | -1.080683 | 0.496396 | 0.2105616E-01 | 0.7799645E-01 | 0.8345229E-02 | 0.1418524E+01 | -0.4403163E+01 | 0.1760940E-01 | -0.1571969E-01 | 0.1889710E-02 |
| 112 | -1.885497 | -0.222739 | 1.855857 | 0.5327679E-02 | 0.2065290E-01 | 0.3470321E-03 | 0.5422449E+00 | -0.1400985E+01 | 0.3908773E-02 | -0.2654320E-02 | 0.1254453E-02 |
| 114 | 0.576906 | 1.130796 | 2.509066 | 0.2456680E-01 | 0.9434976E-01 | 0.1199155E-01 | 0.1516306E+01 | -0.3694852E+01 | 0.2168592E-01 | -0.1978440E-01 | 0.1901519E-02 |
| 121 | -0.107784 | 2.197676 | -1.761890 | 0.2181047E-01 | 0.8179588E-01 | 0.9259398E-02 | 0.1434356E+01 | -0.4461908E+01 | 0.1852116E-01 | -0.1659336E-01 | 0.1927807E-02 |
| 124 | -0.835612 | -1.715736 | 1.637748 | 0.3015950E-02 | 0.1080007E-01 | 0.7219575E-04 | 0.4016922E+00 | -0.1197638E+01 | 0.1980775E-02 | -0.1261532E-02 | 0.7192434E-03 |
| 132 | 0.034552 | 2.156540 | 1.716652 | 0.2534504E-01 | 0.9996642E-01 | 0.1435957E-01 | 0.1507465E+01 | -0.6688557E+01 | 0.2294007E-01 | -0.2088852E-01 | 0.2051541E-02 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 49 | 1.498335 | 1.025996 | -0.004092 | 0.4028072E-02 | 0.1547748E-01 | 0.9046082E-04 | 0.4540199E+00 | -0.2248339E+00 | 0.2872376E-02 | -0.1875381E-02 | 0.9969950E-03 |
| 54 | -1.921681 | 1.042462 | -0.191197 | 0.4172037E-02 | 0.1665408E-01 | 0.1155230E-03 | 0.4473762E+00 | -0.5016950E+00 | 0.3086123E-02 | -0.2008726E-02 | 0.1077397E-02 |
| 66 | 1.667373 | -0.078897 | 1.520904 | 0.4050381E-02 | 0.1670655E-01 | 0.1185536E-03 | 0.4245082E+00 | -0.3673434E+00 | 0.3079929E-02 | -0.1983219E-02 | 0.1096710E-02 |
| 77 | 1.577381 | 0.047167 | -1.590517 | 0.4118076E-02 | 0.1703529E-01 | 0.1308495E-03 | 0.4279775E+00 | -0.3700885E+00 | 0.3142995E-02 | -0.2027168E-02 | 0.1115828E-02 |
| 93 | -1.663719 | -0.077081 | 1.840593 | 0.5241076E-02 | 0.2109604E-01 | 0.2382848E-03 | 0.5165509E+00 | -0.4126559E+00 | 0.3970055E-02 | -0.2666101E-02 | 0.1303954E-02 |
| 106 | -0.473577 | -1.469056 | 1.644316 | 0.2891896E-02 | 0.1111225E-01 | 0.5176530E-04 | 0.3640120E+00 | -0.7284423E+00 | 0.2020582E-02 | -0.1263103E-02 | 0.7574792E-03 |
| 108 | 2.643800 | -1.862999 | -0.023379 | 0.1098733E-01 | 0.4840228E-01 | 0.9259542E-03 | 0.7730969E+00 | -0.5806133E+00 | 0.9626199E-02 | -0.7151828E-02 | 0.2474371E-02 |
| 135 | -0.030341 | 2.278554 | 0.019183 | 0.4312282E-02 | 0.1778274E-01 | 0.1395164E-03 | 0.4427173E+00 | -0.3729620E+00 | 0.3291820E-02 | -0.2137955E-02 | 0.1153865E-02 |
| 139 | -0.012212 | 1.934896 | 2.713335 | 0.1163723E-01 | 0.5233230E-01 | 0.1130042E-02 | 0.7869118E+00 | -0.7154042E+00 | 0.1043792E-01 | -0.7792766E-02 | 0.2645154E-02 |
| 145 | 0.032378 | 1.934116 | -2.697908 | 0.1119090E-01 | 0.4941122E-01 | 0.1003794E-02 | 0.7808408E+00 | -0.6143893E+00 | 0.9842799E-02 | -0.7332793E-02 | 0.2510006E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 146 | 1 | 13 | 2.377009 | 2.377924 | 27 |
| 2 | 137 | 1 | 24 | 1.992832 | 1.993473 | 26 |
| 3 | 127 | 1 | 26 | 1.767189 | 1.767330 | 24 |
| 4 | 85 | 1 | 33 | 2.136406 | 2.136994 | 25 |
| 5 | 155 | 1 | 39 | 1.937001 | 1.937543 | 23 |
| 6 | 83 | 1 | 41 | 1.774208 | 1.774249 | 23 |
| 7 | 154 | 2 | 5 | 1.777465 | 1.777505 | 22 |
| 8 | 105 | 3 | 15 | 2.361897 | 2.362705 | 27 |
| 9 | 91 | 3 | 23 | 1.765076 | 1.765180 | 22 |
| 10 | 50 | 3 | 25 | 1.874724 | 1.875296 | 27 |
| 11 | 141 | 3 | 34 | 2.043211 | 2.043801 | 24 |
| 12 | 47 | 3 | 40 | 2.201391 | 2.201995 | 29 |
| 13 | 131 | 3 | 43 | 1.778640 | 1.778669 | 21 |
| 14 | 113 | 4 | 16 | 2.448021 | 2.448675 | 29 |
| 15 | 119 | 4 | 22 | 1.886586 | 1.887242 | 23 |
| 16 | 80 | 4 | 27 | 1.969485 | 1.970159 | 23 |
| 17 | 152 | 4 | 35 | 1.887300 | 1.887789 | 29 |
| 18 | 118 | 4 | 38 | 1.967105 | 1.967713 | 26 |
| 19 | 82 | 4 | 44 | 1.774122 | 1.774163 | 24 |
| 20 | 103 | 5 | 13 | 2.307070 | 2.307773 | 27 |
| 21 | 136 | 5 | 18 | 1.897001 | 1.897540 | 23 |
| 22 | 125 | 5 | 28 | 1.762121 | 1.762191 | 24 |
| 23 | 84 | 5 | 29 | 2.226782 | 2.227277 | 25 |
| 24 | 126 | 5 | 39 | 2.008952 | 2.009633 | 26 |
| 25 | 81 | 6 | 8 | 1.773795 | 1.773842 | 21 |
| 26 | 116 | 6 | 15 | 2.553964 | 2.554450 | 29 |
| 27 | 117 | 6 | 20 | 2.022927 | 2.023568 | 26 |
| 28 | 79 | 6 | 27 | 1.950438 | 1.951201 | 25 |
| 29 | 120 | 6 | 31 | 1.870758 | 1.871274 | 23 |
| 30 | 153 | 6 | 40 | 1.855220 | 1.855636 | 22 |
| 31 | 130 | 7 | 9 | 1.772805 | 1.772830 | 21 |
| 32 | 107 | 7 | 16 | 2.394999 | 2.395825 | 27 |
| 33 | 92 | 7 | 19 | 1.800961 | 1.801320 | 22 |
| 34 | 51 | 7 | 25 | 2.054618 | 2.055057 | 30 |
| 35 | 140 | 7 | 32 | 1.918008 | 1.918428 | 25 |
| 36 | 142 | 7 | 38 | 2.020273 | 2.020995 | 25 |
| 37 | 97 | 10 | 16 | 2.373323 | 2.374144 | 28 |
| 38 | 133 | 10 | 17 | 1.766215 | 1.766382 | 22 |
| 39 | 67 | 10 | 24 | 1.905391 | 1.905920 | 24 |
| 40 | 98 | 10 | 32 | 2.036665 | 2.037247 | 26 |
| 41 | 115 | 10 | 35 | 2.139534 | 2.140085 | 26 |
| 42 | 147 | 10 | 37 | 1.775786 | 1.775811 | 23 |
| 43 | 110 | 11 | 13 | 2.652678 | 2.653028 | 29 |
| 44 | 89 | 11 | 20 | 1.907083 | 1.907796 | 23 |
| 45 | 88 | 11 | 22 | 2.067026 | 2.067633 | 25 |
| 46 | 122 | 11 | 29 | 1.845987 | 1.846341 | 22 |
| 47 | 86 | 11 | 33 | 1.883468 | 1.884052 | 25 |
| 48 | 129 | 11 | 42 | 1.771993 | 1.772015 | 21 |
| 49 | 61 | 12 | 15 | 2.362585 | 2.363499 | 27 |
| 50 | 62 | 12 | 18 | 1.995621 | 1.996292 | 24 |
| 51 | 144 | 12 | 21 | 1.765748 | 1.765851 | 23 |
| 52 | 143 | 12 | 30 | 1.776135 | 1.776185 | 23 |
| 53 | 75 | 12 | 31 | 2.179617 | 2.180161 | 25 |
| 54 | 100 | 12 | 34 | 1.914496 | 1.915034 | 26 |
| 55 | 64 | 13 | 36 | 1.657649 | 1.657697 | 21 |
| 56 | 123 | 14 | 17 | 3.151219 | 3.161960 | 35 |
| 57 | 102 | 14 | 23 | 3.210187 | 3.223308 | 35 |
| 58 | 134 | 14 | 36 | 1.667699 | 1.667829 | 21 |
| 59 | 150 | 14 | 45 | 0.999937 | 1.000028 | 19 |
| 60 | 148 | 15 | 36 | 1.670197 | 1.670211 | 21 |
| 61 | 149 | 16 | 36 | 1.667877 | 1.667898 | 21 |
| 62 | 57 | 17 | 26 | 3.160983 | 3.170767 | 35 |
| 63 | 46 | 19 | 23 | 3.098686 | 3.104632 | 33 |
| 64 | 138 | 19 | 45 | 1.764300 | 1.768157 | 24 |
| 65 | 96 | 21 | 28 | 3.139933 | 3.148834 | 33 |
| 66 | 128 | 22 | 24 | 3.274526 | 3.278190 | 35 |
| 67 | 151 | 25 | 27 | 3.251948 | 3.253375 | 35 |
Timing
| Factor | |
|---|---|
| Cpu | 29963.46 |
| System | 364.37 |
| Elapsed | 30888.07 |
Report data
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