GENERAL INFO
| Title: | /SiMo Si02Mo05O23-0H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/114619 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | Mo5O23Si2 |
| 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: | -8 |
| 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 | 0.62 |
| System | 0.01 |
| Elapsed | 0.67 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.73 |
| System | 0.04 |
| Elapsed | 0.82 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.45 |
| System | 0.03 |
| Elapsed | 0.52 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -174.9894 | eV |
| Kinetic Energy | 221.3027 | eV |
| Coulomb (Steric+OrbInt) Energy | 16.2680 | eV |
| XC Energy | -237.5629 | eV |
| Solvation | -90.6061 | eV |
| Total Bonding Energy | -265.5876 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000062626 |
| Orthogonalized Fragments: | 0.00027356164023 |
| SCF: | 0.00011097864278 |
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 |
|---|---|---|---|
| 2.61863000 | -6.32279643 | -4.38475042 | 8.12779270 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -7.32544852 | 21.74784283 | 11.18437847 | 18.78928585 | 18.34745564 | -11.46383732 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 2.083349 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 46.312 | 37.430 | 124.363 | 208.105 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 68.030 | 69.808 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 118.440 | 124.402 | |
| G (kJ.mol-1 // kcal.mol-1) | -25590.3 // -6116.2 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| Mo | 0.085267 | 1.212946 | -2.563871 |
| Mo | 2.270555 | -1.038047 | -1.336132 |
| Mo | 1.515275 | -1.159308 | 2.304976 |
| Mo | -1.635110 | 0.038419 | 2.529957 |
| Mo | -2.434746 | 1.685378 | -0.335469 |
| O | 1.354498 | -0.246782 | -2.928611 |
| O | 2.419965 | -1.438555 | 0.580103 |
| O | 0.053299 | -0.418373 | 3.445432 |
| O | -2.923799 | 0.392888 | 1.044665 |
| O | -1.112111 | 2.451648 | -1.545283 |
| O | 1.050920 | -2.882554 | 2.496980 |
| O | 2.875880 | -1.078291 | 3.452248 |
| O | 3.673667 | 0.082054 | -1.363610 |
| O | 3.009239 | -2.470059 | -2.096801 |
| O | 0.998590 | 2.585924 | -3.230148 |
| O | -0.983220 | 0.775757 | -3.928902 |
| O | -2.962508 | 3.228455 | 0.394783 |
| O | -3.818525 | 1.367867 | -1.419610 |
| O | -1.990157 | 1.401325 | 3.630678 |
| O | -2.679639 | -1.247074 | 3.177661 |
| O | -0.745815 | 1.648076 | 1.128099 |
| O | 1.710610 | 0.813395 | 1.798356 |
| O | 1.108068 | 0.928930 | -0.765326 |
| O | 1.442181 | 3.242992 | 0.696735 |
| O | -1.380664 | -0.034864 | -1.270742 |
| O | -2.083829 | -2.588048 | -0.560252 |
| O | -0.532477 | -1.062399 | 1.132305 |
| O | 0.460359 | -1.971797 | -1.138120 |
| Si | 0.867938 | 1.732214 | 0.694170 |
| Si | -0.958062 | -1.432903 | -0.452938 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 30 |
| 3,+3 | 4 |
| 3,-1 | 38 |
| 3,+1 | 13 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 0.085267 | 1.212946 | -2.563871 | 0.1240650E+06 |
| 2 | 2.270555 | -1.038047 | -1.336132 | 0.1240649E+06 |
| 3 | 1.515275 | -1.159308 | 2.304976 | 0.1240649E+06 |
| 4 | -1.635110 | 0.038419 | 2.529957 | 0.1240650E+06 |
| 5 | -2.434746 | 1.685378 | -0.335469 | 0.1240651E+06 |
| 6 | 1.354498 | -0.246782 | -2.928611 | 0.3190119E+03 |
| 7 | 2.419965 | -1.438555 | 0.580103 | 0.3189525E+03 |
| 8 | 0.053299 | -0.418373 | 3.445432 | 0.3190105E+03 |
| 9 | -2.923799 | 0.392888 | 1.044665 | 0.3190262E+03 |
| 10 | -1.112111 | 2.451648 | -1.545283 | 0.3190275E+03 |
| 11 | 1.050920 | -2.882554 | 2.496980 | 0.3192463E+03 |
| 12 | 2.875880 | -1.078291 | 3.452248 | 0.3192365E+03 |
| 13 | 3.673667 | 0.082054 | -1.363610 | 0.3192456E+03 |
| 14 | 3.009239 | -2.470059 | -2.096801 | 0.3192357E+03 |
| 15 | 0.998590 | 2.585924 | -3.230148 | 0.3192552E+03 |
| 16 | -0.983220 | 0.775757 | -3.928902 | 0.3192497E+03 |
| 17 | -2.962508 | 3.228455 | 0.394783 | 0.3192391E+03 |
| 18 | -3.818525 | 1.367867 | -1.419610 | 0.3192388E+03 |
| 19 | -1.990157 | 1.401325 | 3.630678 | 0.3192503E+03 |
| 20 | -2.679639 | -1.247074 | 3.177661 | 0.3192561E+03 |
| 21 | -0.745815 | 1.648076 | 1.128099 | 0.3187272E+03 |
| 22 | 1.710610 | 0.813395 | 1.798356 | 0.3187504E+03 |
| 23 | 1.108068 | 0.928930 | -0.765326 | 0.3187032E+03 |
| 24 | 1.442181 | 3.242992 | 0.696735 | 0.3187350E+03 |
| 25 | -1.380664 | -0.034864 | -1.270742 | 0.3187270E+03 |
| 26 | -2.083829 | -2.588048 | -0.560252 | 0.3187347E+03 |
| 27 | -0.532477 | -1.062399 | 1.132305 | 0.3187057E+03 |
| 28 | 0.460359 | -1.971797 | -1.138120 | 0.3187503E+03 |
| 29 | 0.867938 | 1.732214 | 0.694170 | 0.1943378E+04 |
| 30 | -0.958062 | -1.432903 | -0.452938 | 0.1943377E+04 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 31 | -1.214485 | 0.249726 | 0.389066 | 0.1006350E-01 | 0.4166312E-01 | 0.8010092E-03 | 0.7758483E+00 | -0.8907842E+00 | 0.8290697E-02 | -0.6165615E-02 | 0.2125082E-02 |
| 42 | -0.251176 | 0.281735 | 0.082576 | 0.7634466E-02 | 0.3109874E-01 | 0.4217774E-03 | 0.6558958E+00 | -0.5919081E+00 | 0.6033020E-02 | -0.4291356E-02 | 0.1741664E-02 |
| 58 | 0.894679 | -0.456436 | 0.298617 | 0.6103044E-02 | 0.2359462E-01 | 0.2519312E-03 | 0.5952660E+00 | -0.7044142E+00 | 0.4517648E-02 | -0.3136641E-02 | 0.1381007E-02 |
| 74 | -0.507391 | 1.107068 | -0.457714 | 0.1006686E-01 | 0.4170811E-01 | 0.7972832E-03 | 0.7754420E+00 | -0.8828668E+00 | 0.8298944E-02 | -0.6170861E-02 | 0.2128083E-02 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 32 | -3.170839 | 1.512867 | -0.912240 | 0.1999384E+00 | 0.7769279E+00 | 0.2193661E+01 | 0.6063539E+01 | 0.1805022E-01 | 0.3257768E+00 | -0.4573217E+00 | -0.1315448E+00 |
| 33 | -1.542109 | 1.659425 | 0.405167 | 0.6790656E-01 | 0.2604893E+00 | 0.1970797E+00 | 0.2990034E+01 | 0.3918463E-01 | 0.7586788E-01 | -0.8661343E-01 | -0.1074556E-01 |
| 34 | -1.880624 | 0.783601 | -0.797750 | 0.6972362E-01 | 0.2684472E+00 | 0.2102254E+00 | 0.3031942E+01 | 0.4148141E-01 | 0.7865437E-01 | -0.9019694E-01 | -0.1154258E-01 |
| 36 | -1.817789 | 0.767846 | 3.114251 | 0.1995852E+00 | 0.7758677E+00 | 0.2188176E+01 | 0.6053959E+01 | 0.2620468E-01 | 0.3250226E+00 | -0.4560782E+00 | -0.1310557E+00 |
| 39 | -1.729333 | 2.071714 | -0.973416 | 0.1348805E+00 | 0.4942755E+00 | 0.8985581E+00 | 0.4945682E+01 | 0.5741396E-01 | 0.1842346E+00 | -0.2449004E+00 | -0.6066577E-01 |
| 43 | -0.738660 | -0.205524 | 2.993241 | 0.1262004E+00 | 0.4777867E+00 | 0.7903308E+00 | 0.4579453E+01 | 0.9045337E-01 | 0.1707979E+00 | -0.2221491E+00 | -0.5135119E-01 |
| 44 | -0.652000 | 0.556678 | -1.886089 | 0.5627843E-01 | 0.2066601E+00 | 0.1215929E+00 | 0.2755877E+01 | 0.2773260E-01 | 0.5817376E-01 | -0.6468250E-01 | -0.6508736E-02 |
| 47 | -1.154898 | 0.855701 | 1.803492 | 0.5718158E-01 | 0.2100829E+00 | 0.1262781E+00 | 0.2783872E+01 | 0.2812220E-01 | 0.5938232E-01 | -0.6624391E-01 | -0.6861591E-02 |
| 50 | 1.262601 | -2.075352 | 2.402434 | 0.1954803E+00 | 0.7822203E+00 | 0.2132231E+01 | 0.5800371E+01 | 0.1964547E-01 | 0.3194187E+00 | -0.4432823E+00 | -0.1238636E+00 |
| 51 | -1.127683 | -0.850961 | -0.783122 | 0.1316641E+00 | 0.6687640E+00 | 0.1378476E+01 | 0.3511175E+01 | 0.2410716E-01 | 0.2093001E+00 | -0.2514093E+00 | -0.4210914E-01 |
| 52 | -1.427310 | -1.911553 | -0.495769 | 0.1521194E+00 | 0.8650034E+00 | 0.2083009E+01 | 0.3453314E+01 | 0.5001993E-02 | 0.2686309E+00 | -0.3210110E+00 | -0.5238008E-01 |
| 56 | -2.712156 | 2.507731 | 0.053700 | 0.1996292E+00 | 0.7779410E+00 | 0.2191411E+01 | 0.6040043E+01 | 0.1841725E-01 | 0.3254401E+00 | -0.4563949E+00 | -0.1309548E+00 |
| 57 | -0.547060 | 1.848342 | -2.017149 | 0.1181243E+00 | 0.4457504E+00 | 0.6855514E+00 | 0.4396292E+01 | 0.5937648E-01 | 0.1559438E+00 | -0.2004499E+00 | -0.4450618E-01 |
| 59 | 0.470605 | -1.105034 | 1.680190 | 0.4917981E-01 | 0.1930371E+00 | 0.9620927E-01 | 0.2356588E+01 | 0.1637412E-01 | 0.5112740E-01 | -0.5399551E-01 | -0.2868113E-02 |
| 60 | 0.737266 | -0.770271 | 2.889137 | 0.1206961E+00 | 0.4333305E+00 | 0.6892518E+00 | 0.4687586E+01 | 0.3693228E-01 | 0.1568582E+00 | -0.2053837E+00 | -0.4852555E-01 |
| 61 | 3.012916 | -0.436606 | -1.348162 | 0.1952171E+00 | 0.7812468E+00 | 0.2125418E+01 | 0.5794574E+01 | 0.1971181E-01 | 0.3188325E+00 | -0.4423533E+00 | -0.1235208E+00 |
| 62 | 0.201263 | 1.689696 | 0.866948 | 0.1319299E+00 | 0.6706599E+00 | 0.1385410E+01 | 0.3513037E+01 | 0.2405248E-01 | 0.2099455E+00 | -0.2522261E+00 | -0.4228057E-01 |
| 64 | -0.368158 | -1.647237 | -0.734188 | 0.1333519E+00 | 0.6982314E+00 | 0.1481388E+01 | 0.3435151E+01 | 0.2074941E-01 | 0.2163107E+00 | -0.2580635E+00 | -0.4175283E-01 |
| 65 | -0.786200 | -1.271627 | 0.199631 | 0.1272276E+00 | 0.6463380E+00 | 0.1286314E+01 | 0.3431278E+01 | 0.3177453E-01 | 0.2001299E+00 | -0.2386753E+00 | -0.3854539E-01 |
| 66 | 0.603325 | 1.072185 | -1.612961 | 0.9590401E-01 | 0.3716101E+00 | 0.4381541E+00 | 0.3726092E+01 | 0.7357759E-01 | 0.1196289E+00 | -0.1463553E+00 | -0.2672639E-01 |
| 67 | 0.754816 | 0.442009 | -2.735748 | 0.1279867E+00 | 0.4851505E+00 | 0.8162288E+00 | 0.4616842E+01 | 0.9161728E-01 | 0.1741860E+00 | -0.2270845E+00 | -0.5289843E-01 |
| 68 | 1.666262 | -0.031819 | -1.020658 | 0.4991593E-01 | 0.1964002E+00 | 0.9994631E-01 | 0.2374304E+01 | 0.1872564E-01 | 0.5216312E-01 | -0.5522618E-01 | -0.3063061E-02 |
| 69 | 1.307010 | -1.501467 | -1.217673 | 0.1048461E+00 | 0.4265127E+00 | 0.5559162E+00 | 0.3766476E+01 | 0.1488290E-01 | 0.1380209E+00 | -0.1694136E+00 | -0.3139269E-01 |
| 70 | 2.332797 | -1.235958 | -0.323578 | 0.1261552E+00 | 0.4974439E+00 | 0.8186148E+00 | 0.4395862E+01 | 0.4280357E-01 | 0.1740196E+00 | -0.2236782E+00 | -0.4965863E-01 |
| 71 | -2.194189 | -0.646357 | 2.871704 | 0.2042602E+00 | 0.7756578E+00 | 0.2260388E+01 | 0.6293845E+01 | 0.9528800E-02 | 0.3326875E+00 | -0.4714606E+00 | -0.1387731E+00 |
| 72 | -2.296970 | 0.232062 | 1.740241 | 0.1190932E+00 | 0.4487430E+00 | 0.6970553E+00 | 0.4426840E+01 | 0.6083204E-01 | 0.1575619E+00 | -0.2029380E+00 | -0.4537614E-01 |
| 73 | -0.485255 | 0.973238 | -3.287814 | 0.1994271E+00 | 0.7760030E+00 | 0.2186080E+01 | 0.6044912E+01 | 0.2649899E-01 | 0.3247868E+00 | -0.4555728E+00 | -0.1307860E+00 |
| 75 | 1.974810 | -1.297893 | 1.387355 | 0.1248649E+00 | 0.4914305E+00 | 0.7991368E+00 | 0.4374062E+01 | 0.4197133E-01 | 0.1714696E+00 | -0.2200815E+00 | -0.4861194E-01 |
| 76 | 1.781969 | -0.611105 | -2.160914 | 0.1196128E+00 | 0.4301621E+00 | 0.6767334E+00 | 0.4651689E+01 | 0.3577571E-01 | 0.1550679E+00 | -0.2025952E+00 | -0.4752735E-01 |
| 77 | 1.592937 | -0.125875 | 2.017130 | 0.1049236E+00 | 0.4267980E+00 | 0.5567939E+00 | 0.3768594E+01 | 0.1428166E-01 | 0.1381509E+00 | -0.1696022E+00 | -0.3145136E-01 |
| 78 | -1.068958 | -0.527129 | 1.783791 | 0.9491184E-01 | 0.3665624E+00 | 0.4264274E+00 | 0.3712495E+01 | 0.7314359E-01 | 0.1177963E+00 | -0.1439520E+00 | -0.2615568E-01 |
| 79 | 2.662487 | -1.800243 | -1.742492 | 0.2025622E+00 | 0.7605681E+00 | 0.2192940E+01 | 0.6330028E+01 | 0.1822887E-01 | 0.3273621E+00 | -0.4645821E+00 | -0.1372201E+00 |
| 80 | 1.105325 | 2.360430 | 0.692915 | 0.1522201E+00 | 0.8662039E+00 | 0.2087689E+01 | 0.3452338E+01 | 0.5629595E-02 | 0.2689685E+00 | -0.3213860E+00 | -0.5241752E-01 |
| 81 | 2.238699 | -1.114930 | 2.916670 | 0.2026987E+00 | 0.7606094E+00 | 0.2195019E+01 | 0.6336795E+01 | 0.1815840E-01 | 0.3275943E+00 | -0.4650362E+00 | -0.1374419E+00 |
| 82 | 1.210522 | 1.345338 | 1.148288 | 0.1331851E+00 | 0.6965935E+00 | 0.1475113E+01 | 0.3436051E+01 | 0.2106317E-01 | 0.2158294E+00 | -0.2575104E+00 | -0.4168101E-01 |
| 83 | -2.673641 | 1.004644 | 0.397233 | 0.1336588E+00 | 0.4900824E+00 | 0.8811102E+00 | 0.4912924E+01 | 0.5591769E-01 | 0.1820028E+00 | -0.2414850E+00 | -0.5948220E-01 |
| 84 | 0.569944 | 1.947219 | -2.916398 | 0.2042802E+00 | 0.7742971E+00 | 0.2256946E+01 | 0.6305931E+01 | 0.9341652E-02 | 0.3324939E+00 | -0.4714135E+00 | -0.1389196E+00 |
| 85 | 0.957908 | 1.400805 | 0.091043 | 0.1269458E+00 | 0.6452391E+00 | 0.1281426E+01 | 0.3424443E+01 | 0.3184723E-01 | 0.1996059E+00 | -0.2379019E+00 | -0.3829609E-01 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 35 | -1.769983 | 0.934614 | 1.214415 | 0.3162819E-01 | 0.1279673E+00 | 0.2223475E-01 | 0.1703354E+01 | -0.3911067E+01 | 0.3041011E-01 | -0.2882840E-01 | 0.1581709E-02 |
| 37 | -1.746278 | -0.255975 | 0.343226 | 0.1221143E-01 | 0.4808155E-01 | 0.1760841E-02 | 0.9280664E+00 | -0.1379051E+01 | 0.9872878E-02 | -0.7725368E-02 | 0.2147510E-02 |
| 38 | -1.095486 | 1.162150 | -1.512666 | 0.3154823E-01 | 0.1268300E+00 | 0.2146327E-01 | 0.1711392E+01 | -0.3515019E+01 | 0.3018232E-01 | -0.2865715E-01 | 0.1525171E-02 |
| 40 | 0.213408 | -0.010467 | 0.179758 | 0.8338121E-02 | 0.3129001E-01 | 0.1158964E-02 | 0.7550711E+00 | -0.5925221E+01 | 0.6199425E-02 | -0.4576349E-02 | 0.1623076E-02 |
| 41 | -1.080756 | 0.277077 | 0.343218 | 0.1008588E-01 | 0.4163662E-01 | 0.9698302E-03 | 0.7792213E+00 | -0.1093505E+01 | 0.8291277E-02 | -0.6173398E-02 | 0.2117879E-02 |
| 45 | 0.069276 | -0.825394 | 2.202113 | 0.3184952E-01 | 0.1302686E+00 | 0.1956898E-01 | 0.1692823E+01 | -0.2232551E+01 | 0.3089984E-01 | -0.2923253E-01 | 0.1667313E-02 |
| 46 | -0.492305 | 0.975347 | -0.378874 | 0.1009433E-01 | 0.4169775E-01 | 0.9780784E-03 | 0.7791650E+00 | -0.1099205E+01 | 0.8303350E-02 | -0.6182264E-02 | 0.2121086E-02 |
| 48 | 0.258458 | -0.342877 | -0.952909 | 0.1124446E-01 | 0.4384914E-01 | 0.1412217E-02 | 0.8869174E+00 | -0.1327543E+01 | 0.8928630E-02 | -0.6894976E-02 | 0.2033655E-02 |
| 49 | 0.231647 | 0.266705 | 1.302742 | 0.1118539E-01 | 0.4357603E-01 | 0.1394953E-02 | 0.8846753E+00 | -0.1327205E+01 | 0.8868947E-02 | -0.6843888E-02 | 0.2025059E-02 |
| 53 | -0.271354 | 1.796297 | -0.465378 | 0.1217233E-01 | 0.4797785E-01 | 0.1749382E-02 | 0.9251141E+00 | -0.1376519E+01 | 0.9845682E-02 | -0.7696903E-02 | 0.2148780E-02 |
| 54 | 1.716991 | -0.020276 | 0.373321 | 0.9506936E-02 | 0.4079595E-01 | 0.1148340E-02 | 0.7206600E+00 | -0.1300121E+01 | 0.8024325E-02 | -0.5849663E-02 | 0.2174662E-02 |
| 55 | 1.399005 | 0.119468 | -1.673298 | 0.3190573E-01 | 0.1303866E+00 | 0.1954442E-01 | 0.1696270E+01 | -0.2217427E+01 | 0.3094654E-01 | -0.2929644E-01 | 0.1650098E-02 |
| 63 | 0.838142 | -1.383493 | 0.362073 | 0.9450496E-02 | 0.4044265E-01 | 0.1131042E-02 | 0.7197769E+00 | -0.1302243E+01 | 0.7953346E-02 | -0.5796028E-02 | 0.2157317E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 67 | 1 | 2 | 1.968448 | 1.969104 | 25 |
| 2 | 57 | 1 | 10 | 2.001404 | 2.002157 | 25 |
| 3 | 84 | 1 | 15 | 1.778525 | 1.778608 | 23 |
| 4 | 73 | 1 | 16 | 1.787767 | 1.788021 | 22 |
| 5 | 66 | 1 | 23 | 2.088433 | 2.089278 | 25 |
| 6 | 44 | 1 | 26 | 2.319088 | 2.320109 | 27 |
| 7 | 76 | 2 | 3 | 2.000312 | 2.000904 | 24 |
| 8 | 70 | 3 | 4 | 1.963335 | 1.964037 | 23 |
| 9 | 61 | 3 | 13 | 1.795578 | 1.795812 | 23 |
| 10 | 79 | 3 | 14 | 1.781833 | 1.781856 | 21 |
| 11 | 68 | 3 | 23 | 2.355036 | 2.355819 | 27 |
| 12 | 69 | 3 | 30 | 2.046438 | 2.047848 | 25 |
| 13 | 75 | 4 | 5 | 1.967646 | 1.968342 | 23 |
| 14 | 60 | 5 | 6 | 1.996747 | 1.997284 | 23 |
| 15 | 50 | 5 | 11 | 1.795012 | 1.795251 | 24 |
| 16 | 81 | 5 | 12 | 1.781585 | 1.781609 | 21 |
| 17 | 77 | 5 | 22 | 2.046063 | 2.047472 | 25 |
| 18 | 59 | 5 | 29 | 2.361745 | 2.362546 | 27 |
| 19 | 43 | 6 | 7 | 1.974203 | 1.974852 | 23 |
| 20 | 72 | 7 | 8 | 1.998114 | 1.998784 | 23 |
| 21 | 36 | 7 | 19 | 1.787500 | 1.787689 | 21 |
| 22 | 71 | 7 | 20 | 1.778497 | 1.778587 | 22 |
| 23 | 47 | 7 | 21 | 2.312369 | 2.313394 | 27 |
| 24 | 78 | 7 | 29 | 2.093091 | 2.093928 | 25 |
| 25 | 83 | 8 | 9 | 1.953067 | 1.953724 | 23 |
| 26 | 39 | 9 | 10 | 1.949405 | 1.950042 | 23 |
| 27 | 56 | 9 | 17 | 1.786865 | 1.786914 | 21 |
| 28 | 32 | 9 | 18 | 1.786342 | 1.786390 | 21 |
| 29 | 33 | 9 | 21 | 2.235154 | 2.236013 | 25 |
| 30 | 34 | 9 | 26 | 2.223749 | 2.224614 | 25 |
| 31 | 62 | 21 | 25 | 1.673192 | 1.673433 | 22 |
| 32 | 82 | 22 | 25 | 1.665399 | 1.665554 | 21 |
| 33 | 85 | 23 | 25 | 1.683168 | 1.683358 | 22 |
| 34 | 80 | 24 | 25 | 1.616234 | 1.616246 | 21 |
| 35 | 51 | 26 | 28 | 1.673890 | 1.674132 | 21 |
| 36 | 52 | 27 | 28 | 1.616549 | 1.616578 | 21 |
| 37 | 65 | 28 | 29 | 1.682674 | 1.682871 | 21 |
| 38 | 64 | 28 | 30 | 1.664872 | 1.665029 | 21 |
Timing
| Factor | |
|---|---|
| Cpu | 8321.10 |
| System | 293.03 |
| Elapsed | 8833.18 |
Report data
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