GENERAL INFO
| Title: | /SiMo Si02Mo05O23-1H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/114639 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HMo5O23Si2 |
| 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 | 0.35 |
| System | 0.02 |
| Elapsed | 0.40 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.60 |
| System | 0.04 |
| Elapsed | 0.68 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.75 |
| System | 0.02 |
| Elapsed | 0.82 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.44 |
| System | 0.04 |
| Elapsed | 0.51 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -178.0738 | eV |
| Kinetic Energy | 227.2334 | eV |
| Coulomb (Steric+OrbInt) Energy | -11.5812 | eV |
| XC Energy | -234.5999 | eV |
| Solvation | -69.4842 | eV |
| Total Bonding Energy | -266.5056 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000062630 |
| Orthogonalized Fragments: | 0.00026346117648 |
| SCF: | 0.00011528872006 |
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 |
|---|---|---|---|
| 1.47239786 | -4.70008263 | -8.12261191 | 9.49923978 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -17.91196580 | 25.03575337 | 11.19737599 | 9.43126825 | 4.22346192 | 8.48069755 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 2.393068 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 46.315 | 37.482 | 132.695 | 216.492 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 76.150 | 77.927 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 122.366 | 128.328 | |
| G (kJ.mol-1 // kcal.mol-1) | -25655.4 // -6131.8 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| Mo | 0.009956 | 0.917759 | -2.493091 |
| Mo | 2.376148 | -1.177553 | -1.227097 |
| Mo | 1.469765 | -1.060088 | 2.411036 |
| Mo | -1.775081 | -0.034264 | 2.442683 |
| Mo | -2.419419 | 1.969494 | -0.243033 |
| O | 1.156602 | -0.421887 | -2.960458 |
| O | 2.668822 | -1.275798 | 0.582866 |
| O | 0.004219 | -0.548322 | 3.469559 |
| O | -2.974764 | 0.493951 | 1.069907 |
| O | -1.173302 | 2.482855 | -1.500524 |
| O | 1.214366 | -2.816635 | 2.245068 |
| O | 2.810381 | -0.998577 | 3.565498 |
| O | 3.543227 | 0.066993 | -1.752412 |
| O | 3.134671 | -2.631809 | -1.901890 |
| O | 1.146890 | 2.512152 | -3.068732 |
| O | -0.975240 | 1.128554 | -3.954672 |
| O | -3.007237 | 3.474268 | 0.475594 |
| O | -3.789808 | 1.470530 | -1.272447 |
| O | -1.971138 | 1.257860 | 3.646974 |
| O | -2.737409 | -1.361151 | 3.096073 |
| O | -0.780326 | 1.701273 | 1.083066 |
| O | 1.645830 | 0.838632 | 1.789194 |
| O | 1.100114 | 1.015063 | -0.782041 |
| O | 1.436465 | 3.296072 | 0.740713 |
| O | -1.279998 | -0.168928 | -1.454014 |
| O | -2.044660 | -2.632088 | -0.611221 |
| O | -0.571140 | -1.002923 | 1.072825 |
| O | 0.566857 | -2.051251 | -1.049330 |
| Si | 0.849419 | 1.803885 | 0.680553 |
| Si | -0.901157 | -1.523157 | -0.481151 |
| H | 0.688638 | 2.870513 | -3.853794 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 31 |
| 3,+1 | 12 |
| 3,+3 | 3 |
| 3,-1 | 39 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 0.009956 | 0.917759 | -2.493091 | 0.1240648E+06 |
| 2 | 2.376148 | -1.177553 | -1.227097 | 0.1240647E+06 |
| 3 | 1.469765 | -1.060088 | 2.411036 | 0.1240649E+06 |
| 4 | -1.775081 | -0.034264 | 2.442683 | 0.1240650E+06 |
| 5 | -2.419419 | 1.969494 | -0.243033 | 0.1240650E+06 |
| 6 | 1.156602 | -0.421887 | -2.960458 | 0.3192122E+03 |
| 7 | 2.668822 | -1.275798 | 0.582866 | 0.3190629E+03 |
| 8 | 0.004219 | -0.548322 | 3.469559 | 0.3190495E+03 |
| 9 | -2.974764 | 0.493951 | 1.069907 | 0.3190518E+03 |
| 10 | -1.173302 | 2.482855 | -1.500524 | 0.3191124E+03 |
| 11 | 1.214366 | -2.816635 | 2.245068 | 0.3192741E+03 |
| 12 | 2.810381 | -0.998577 | 3.565498 | 0.3192723E+03 |
| 13 | 3.543227 | 0.066993 | -1.752412 | 0.3192600E+03 |
| 14 | 3.134671 | -2.631809 | -1.901890 | 0.3192542E+03 |
| 15 | 1.146890 | 2.512152 | -3.068732 | 0.3188538E+03 |
| 16 | -0.975240 | 1.128554 | -3.954672 | 0.3193175E+03 |
| 17 | -3.007237 | 3.474268 | 0.475594 | 0.3192638E+03 |
| 18 | -3.789808 | 1.470530 | -1.272447 | 0.3192481E+03 |
| 19 | -1.971138 | 1.257860 | 3.646974 | 0.3192815E+03 |
| 20 | -2.737409 | -1.361151 | 3.096073 | 0.3192990E+03 |
| 21 | -0.780326 | 1.701273 | 1.083066 | 0.3187343E+03 |
| 22 | 1.645830 | 0.838632 | 1.789194 | 0.3187498E+03 |
| 23 | 1.100114 | 1.015063 | -0.782041 | 0.3187613E+03 |
| 24 | 1.436465 | 3.296072 | 0.740713 | 0.3187529E+03 |
| 25 | -1.279998 | -0.168928 | -1.454014 | 0.3188182E+03 |
| 26 | -2.044660 | -2.632088 | -0.611221 | 0.3187633E+03 |
| 27 | -0.571140 | -1.002923 | 1.072825 | 0.3187070E+03 |
| 28 | 0.566857 | -2.051251 | -1.049330 | 0.3187499E+03 |
| 29 | 0.849419 | 1.803885 | 0.680553 | 0.1943381E+04 |
| 30 | -0.901157 | -1.523157 | -0.481151 | 0.1943384E+04 |
| 31 | 0.688638 | 2.870513 | -3.853794 | 0.4810095E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 32 | -1.768371 | 0.955603 | 1.285323 | 0.3119069E-01 | 0.1249599E+00 | 0.2013365E-01 | 0.1704318E+01 | -0.3032359E+01 | 0.2970046E-01 | -0.2816095E-01 | 0.1539516E-02 |
| 33 | 0.160327 | -0.054319 | -0.043547 | 0.7826167E-02 | 0.2958268E-01 | 0.9826987E-03 | 0.7186059E+00 | -0.3077218E+01 | 0.5816209E-02 | -0.4236748E-02 | 0.1579461E-02 |
| 36 | -1.584968 | 1.090958 | -1.080889 | 0.2164472E-01 | 0.8183481E-01 | 0.7986879E-02 | 0.1415560E+01 | -0.2486383E+01 | 0.1846589E-01 | -0.1647308E-01 | 0.1992812E-02 |
| 37 | -0.268919 | 1.826758 | -0.501661 | 0.1284117E-01 | 0.5152951E-01 | 0.2039978E-02 | 0.9416681E+00 | -0.1393791E+01 | 0.1061007E-01 | -0.8337767E-02 | 0.2272305E-02 |
| 38 | -1.058449 | 0.364794 | 0.118525 | 0.7896822E-02 | 0.3084614E-01 | 0.6139113E-03 | 0.6995728E+00 | -0.1202638E+01 | 0.6040153E-02 | -0.4368771E-02 | 0.1671382E-02 |
| 43 | 0.176870 | 0.324396 | 1.250355 | 0.1082104E-01 | 0.4305523E-01 | 0.1390461E-02 | 0.8472972E+00 | -0.1354437E+01 | 0.8695896E-02 | -0.6627984E-02 | 0.2067912E-02 |
| 44 | 1.801491 | 0.065007 | 0.325135 | 0.8792539E-02 | 0.3636920E-01 | 0.9405544E-03 | 0.7096921E+00 | -0.1328964E+01 | 0.7136988E-02 | -0.5181677E-02 | 0.1955311E-02 |
| 46 | 0.968450 | -1.293925 | 0.474966 | 0.7396154E-02 | 0.2929362E-01 | 0.5779630E-03 | 0.6604654E+00 | -0.1276155E+01 | 0.5688412E-02 | -0.4053420E-02 | 0.1634992E-02 |
| 52 | 1.433602 | -0.060910 | -1.576643 | 0.2173025E-01 | 0.8033831E-01 | 0.5502566E-02 | 0.1451437E+01 | -0.1524714E+01 | 0.1824830E-01 | -0.1641203E-01 | 0.1836275E-02 |
| 65 | -1.798449 | -0.082254 | 0.124784 | 0.8432911E-02 | 0.3270462E-01 | 0.8290942E-03 | 0.7361504E+00 | -0.1374214E+01 | 0.6453917E-02 | -0.4731679E-02 | 0.1722239E-02 |
| 67 | 0.009779 | -0.835508 | 2.172806 | 0.3012438E-01 | 0.1229541E+00 | 0.1848336E-01 | 0.1634558E+01 | -0.2630503E+01 | 0.2886633E-01 | -0.2699414E-01 | 0.1872194E-02 |
| 69 | 0.196097 | -0.756842 | -1.767810 | 0.1340618E-01 | 0.5630123E-01 | 0.2155162E-02 | 0.9259840E+00 | -0.1286172E+01 | 0.1155579E-01 | -0.9036272E-02 | 0.2519517E-02 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 34 | -0.390534 | 0.375611 | -0.038958 | 0.6730437E-02 | 0.2775160E-01 | 0.3217824E-03 | 0.5957497E+00 | -0.6537895E+00 | 0.5314143E-02 | -0.3690385E-02 | 0.1623758E-02 |
| 35 | 0.972449 | -0.451927 | 0.305462 | 0.5226921E-02 | 0.1935284E-01 | 0.1482240E-03 | 0.5605465E+00 | -0.4894801E+00 | 0.3677481E-02 | -0.2516751E-02 | 0.1160730E-02 |
| 56 | -1.378268 | 0.285208 | 0.198076 | 0.7717796E-02 | 0.3022201E-01 | 0.3986880E-03 | 0.6872456E+00 | -0.7659103E+00 | 0.5902417E-02 | -0.4249330E-02 | 0.1653087E-02 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 39 | -1.552569 | 1.820893 | 0.433660 | 0.8772145E-01 | 0.3404235E+00 | 0.3551870E+00 | 0.3505662E+01 | 0.7117565E-01 | 0.1064626E+00 | -0.1278194E+00 | -0.2135677E-01 |
| 40 | -3.148850 | 1.695729 | -0.789118 | 0.2010921E+00 | 0.7696410E+00 | 0.2186608E+01 | 0.6179926E+01 | 0.1312453E-01 | 0.3264537E+00 | -0.4604972E+00 | -0.1340435E+00 |
| 41 | -0.514836 | 1.037628 | -3.269908 | 0.2050545E+00 | 0.8325471E+00 | 0.2394627E+01 | 0.5901828E+01 | 0.1208055E-01 | 0.3434891E+00 | -0.4788414E+00 | -0.1353523E+00 |
| 42 | -0.651497 | 0.340818 | -1.933096 | 0.1235339E+00 | 0.4761403E+00 | 0.7597433E+00 | 0.4434609E+01 | 0.2733962E-01 | 0.1673357E+00 | -0.2156364E+00 | -0.4830065E-01 |
| 45 | -0.609031 | 1.720671 | -1.965191 | 0.7250929E-01 | 0.2821308E+00 | 0.2346090E+00 | 0.3079537E+01 | 0.1312759E-01 | 0.8322314E-01 | -0.9591359E-01 | -0.1269045E-01 |
| 47 | 2.079395 | -1.167141 | 1.450976 | 0.7060415E-01 | 0.2783804E+00 | 0.2239550E+00 | 0.2985554E+01 | 0.8843514E-02 | 0.8102672E-01 | -0.9245834E-01 | -0.1143162E-01 |
| 48 | 2.184121 | -1.027254 | 3.025834 | 0.2085602E+00 | 0.7721431E+00 | 0.2309515E+01 | 0.6545877E+01 | 0.1752192E-01 | 0.3392886E+00 | -0.4855414E+00 | -0.1462528E+00 |
| 49 | 1.737180 | -0.776650 | -2.113114 | 0.6395215E-01 | 0.2404024E+00 | 0.1693472E+00 | 0.2931566E+01 | 0.2040853E-01 | 0.6943187E-01 | -0.7876315E-01 | -0.9331278E-02 |
| 50 | 1.713354 | -0.061297 | -0.988607 | 0.3028811E-01 | 0.1134550E+00 | 0.2921787E-01 | 0.1787488E+01 | 0.5905548E-01 | 0.2735914E-01 | -0.2635453E-01 | 0.1004605E-02 |
| 51 | 1.543455 | -0.066540 | 2.057888 | 0.1147065E+00 | 0.4684726E+00 | 0.6805928E+00 | 0.3983295E+01 | 0.1348305E-01 | 0.1558315E+00 | -0.1945448E+00 | -0.3871331E-01 |
| 53 | 1.410560 | -1.608592 | -1.129615 | 0.1114253E+00 | 0.4568225E+00 | 0.6411544E+00 | 0.3891993E+01 | 0.1266903E-01 | 0.1502183E+00 | -0.1862311E+00 | -0.3601271E-01 |
| 54 | -1.797247 | 0.905735 | -0.878208 | 0.2251228E-01 | 0.8669173E-01 | 0.1377088E-01 | 0.1426707E+01 | 0.5632549E+00 | 0.1960211E-01 | -0.1753128E-01 | 0.2070824E-02 |
| 55 | -2.733378 | 2.772044 | 0.140343 | 0.2102682E+00 | 0.7520400E+00 | 0.2288877E+01 | 0.6812841E+01 | 0.9260057E-02 | 0.3388203E+00 | -0.4896307E+00 | -0.1508104E+00 |
| 57 | -1.751284 | 2.225983 | -0.910431 | 0.1749359E+00 | 0.6389053E+00 | 0.1571040E+01 | 0.5901668E+01 | 0.5680624E-01 | 0.2635928E+00 | -0.3674593E+00 | -0.1038665E+00 |
| 58 | 0.944241 | 1.479026 | 0.075539 | 0.1276782E+00 | 0.6522981E+00 | 0.1311320E+01 | 0.3420017E+01 | 0.2042454E-01 | 0.2016693E+00 | -0.2402641E+00 | -0.3859477E-01 |
| 59 | 1.172502 | 1.396180 | 1.134745 | 0.1302913E+00 | 0.6758069E+00 | 0.1395841E+01 | 0.3414415E+01 | 0.1768751E-01 | 0.2087797E+00 | -0.2486077E+00 | -0.3982797E-01 |
| 60 | 1.092863 | 2.425455 | 0.703801 | 0.1565178E+00 | 0.9115144E+00 | 0.2266504E+01 | 0.3436548E+01 | 0.4893779E-02 | 0.2824383E+00 | -0.3369981E+00 | -0.5455976E-01 |
| 61 | 0.588434 | 1.759953 | -2.800318 | 0.1099396E+00 | 0.3953105E+00 | 0.5607623E+00 | 0.4398100E+01 | 0.1186073E+00 | 0.1383274E+00 | -0.1778272E+00 | -0.3949976E-01 |
| 62 | -1.241120 | 0.845054 | 1.743172 | 0.4405632E-01 | 0.1670596E+00 | 0.7066128E-01 | 0.2266846E+01 | 0.1860273E-01 | 0.4362238E-01 | -0.4547984E-01 | -0.1857467E-02 |
| 63 | -2.288607 | -0.741943 | 2.790325 | 0.2115748E+00 | 0.7936564E+00 | 0.2415494E+01 | 0.6522596E+01 | 0.1389817E-01 | 0.3479719E+00 | -0.4975297E+00 | -0.1495578E+00 |
| 64 | 0.431260 | -1.027921 | 1.704407 | 0.4034616E-01 | 0.1620658E+00 | 0.6171763E-01 | 0.2018020E+01 | 0.1915513E-01 | 0.4063814E-01 | -0.4075982E-01 | -0.1216832E-03 |
| 66 | 0.567513 | 0.990774 | -1.584633 | 0.1079984E+00 | 0.4586812E+00 | 0.6226674E+00 | 0.3679577E+01 | 0.5880167E-01 | 0.1467699E+00 | -0.1788695E+00 | -0.3209961E-01 |
| 68 | -0.837163 | -0.305051 | 2.960082 | 0.8842781E-01 | 0.3380334E+00 | 0.3607887E+00 | 0.3577956E+01 | 0.4786752E-01 | 0.1067334E+00 | -0.1289585E+00 | -0.2222508E-01 |
| 70 | 2.780187 | -1.952861 | -1.587771 | 0.2074489E+00 | 0.7496174E+00 | 0.2237295E+01 | 0.6682806E+01 | 0.1357367E-01 | 0.3336674E+00 | -0.4799304E+00 | -0.1462630E+00 |
| 71 | -2.393675 | 0.256159 | 1.709316 | 0.1527063E+00 | 0.5681391E+00 | 0.1194439E+01 | 0.5291597E+01 | 0.6694321E-01 | 0.2199550E+00 | -0.2978752E+00 | -0.7792020E-01 |
| 72 | -0.771736 | -1.299255 | 0.159381 | 0.1302547E+00 | 0.6746636E+00 | 0.1382512E+01 | 0.3418599E+01 | 0.3337481E-01 | 0.2085441E+00 | -0.2484224E+00 | -0.3987823E-01 |
| 73 | -1.043739 | -0.960874 | -0.878410 | 0.1188491E+00 | 0.5732495E+00 | 0.1035336E+01 | 0.3453525E+01 | 0.1078236E-01 | 0.1780304E+00 | -0.2127484E+00 | -0.3471803E-01 |
| 74 | 0.685074 | -0.789534 | 2.957573 | 0.1606248E+00 | 0.5805015E+00 | 0.1299565E+01 | 0.5634183E+01 | 0.6166584E-01 | 0.2330274E+00 | -0.3209295E+00 | -0.8790204E-01 |
| 75 | 2.516352 | -1.224069 | -0.263408 | 0.1743829E+00 | 0.6690635E+00 | 0.1611600E+01 | 0.5605988E+01 | 0.5616984E-01 | 0.2677924E+00 | -0.3683188E+00 | -0.1005265E+00 |
| 76 | -1.379109 | -1.983989 | -0.534339 | 0.1589555E+00 | 0.9351965E+00 | 0.2365168E+01 | 0.3436922E+01 | 0.4852391E-02 | 0.2897910E+00 | -0.3457828E+00 | -0.5599184E-01 |
| 77 | 0.794163 | 2.784951 | -3.670237 | 0.3420788E+00 | -0.1658148E+01 | 0.6207863E+01 | -0.6953446E+01 | 0.8532359E-02 | 0.2040521E+00 | -0.8226413E+00 | -0.6185892E+00 |
| 78 | -2.693118 | 1.197448 | 0.450220 | 0.1039577E+00 | 0.3906421E+00 | 0.5111061E+00 | 0.4054416E+01 | 0.5297935E-01 | 0.1310997E+00 | -0.1645390E+00 | -0.3343922E-01 |
| 79 | 1.332560 | -1.995644 | 2.312361 | 0.2026138E+00 | 0.7714069E+00 | 0.2211340E+01 | 0.6243739E+01 | 0.1741357E-01 | 0.3292538E+00 | -0.4656559E+00 | -0.1364021E+00 |
| 80 | 2.990506 | -0.508590 | -1.511590 | 0.2014208E+00 | 0.7632546E+00 | 0.2169750E+01 | 0.6248621E+01 | 0.1358237E-01 | 0.3259295E+00 | -0.4610453E+00 | -0.1351158E+00 |
| 81 | -1.870995 | 0.657206 | 3.084939 | 0.2056655E+00 | 0.7717854E+00 | 0.2271895E+01 | 0.6398121E+01 | 0.2542948E-01 | 0.3343799E+00 | -0.4758134E+00 | -0.1414335E+00 |
| 82 | -0.290292 | -1.729955 | -0.717095 | 0.1343538E+00 | 0.7104848E+00 | 0.1522583E+01 | 0.3418285E+01 | 0.1846810E-01 | 0.2196075E+00 | -0.2615937E+00 | -0.4198625E-01 |
| 83 | 0.622525 | 0.207042 | -2.729912 | 0.1814753E+00 | 0.7117074E+00 | 0.1793073E+01 | 0.5632151E+01 | 0.9181741E-01 | 0.2856364E+00 | -0.3933459E+00 | -0.1077095E+00 |
| 84 | -1.155175 | -0.536146 | 1.713081 | 0.1008380E+00 | 0.3910524E+00 | 0.4909459E+00 | 0.3849629E+01 | 0.6910864E-01 | 0.1279007E+00 | -0.1580382E+00 | -0.3013758E-01 |
| 85 | 0.175871 | 1.757337 | 0.837010 | 0.1288471E+00 | 0.6448828E+00 | 0.1295473E+01 | 0.3512288E+01 | 0.2193358E-01 | 0.2018561E+00 | -0.2424914E+00 | -0.4063537E-01 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 83 | 1 | 2 | 1.824248 | 1.824449 | 22 |
| 2 | 45 | 1 | 10 | 2.198821 | 2.199309 | 25 |
| 3 | 61 | 1 | 15 | 2.041095 | 2.041601 | 26 |
| 4 | 41 | 1 | 16 | 1.775181 | 1.775463 | 21 |
| 5 | 66 | 1 | 23 | 2.031158 | 2.032194 | 24 |
| 6 | 42 | 1 | 26 | 1.981048 | 1.981910 | 23 |
| 7 | 49 | 2 | 3 | 2.250080 | 2.250620 | 25 |
| 8 | 75 | 3 | 4 | 1.836103 | 1.836506 | 22 |
| 9 | 80 | 3 | 13 | 1.785196 | 1.785590 | 21 |
| 10 | 70 | 3 | 14 | 1.773574 | 1.773608 | 23 |
| 11 | 50 | 3 | 23 | 2.575635 | 2.576078 | 29 |
| 12 | 53 | 3 | 30 | 2.017048 | 2.018534 | 24 |
| 13 | 47 | 4 | 5 | 2.196924 | 2.197594 | 25 |
| 14 | 74 | 5 | 6 | 1.878883 | 1.879242 | 23 |
| 15 | 79 | 5 | 11 | 1.782760 | 1.783135 | 21 |
| 16 | 48 | 5 | 12 | 1.770259 | 1.770339 | 24 |
| 17 | 51 | 5 | 22 | 2.005698 | 2.007507 | 25 |
| 18 | 64 | 5 | 29 | 2.441182 | 2.441888 | 27 |
| 19 | 68 | 6 | 7 | 2.117696 | 2.118419 | 25 |
| 20 | 71 | 7 | 8 | 1.898096 | 1.898708 | 23 |
| 21 | 81 | 7 | 19 | 1.777172 | 1.777437 | 21 |
| 22 | 63 | 7 | 20 | 1.764546 | 1.764600 | 23 |
| 23 | 62 | 7 | 21 | 2.418716 | 2.419725 | 27 |
| 24 | 84 | 7 | 29 | 2.065014 | 2.065744 | 25 |
| 25 | 78 | 8 | 9 | 2.051693 | 2.052310 | 25 |
| 26 | 57 | 9 | 10 | 1.843267 | 1.843694 | 22 |
| 27 | 55 | 9 | 17 | 1.768135 | 1.768199 | 25 |
| 28 | 40 | 9 | 18 | 1.785112 | 1.785335 | 21 |
| 29 | 39 | 9 | 21 | 2.125349 | 2.126166 | 25 |
| 30 | 54 | 9 | 26 | 2.708801 | 2.711402 | 31 |
| 31 | 77 | 15 | 31 | 0.977108 | 0.977203 | 19 |
| 32 | 85 | 21 | 25 | 1.681849 | 1.682084 | 23 |
| 33 | 59 | 22 | 25 | 1.671846 | 1.672111 | 21 |
| 34 | 58 | 23 | 25 | 1.680557 | 1.680692 | 22 |
| 35 | 60 | 24 | 25 | 1.604638 | 1.604646 | 20 |
| 36 | 73 | 26 | 28 | 1.709947 | 1.710404 | 21 |
| 37 | 76 | 27 | 28 | 1.598201 | 1.598211 | 20 |
| 38 | 72 | 28 | 29 | 1.671645 | 1.671892 | 21 |
| 39 | 82 | 28 | 30 | 1.660354 | 1.660641 | 21 |
Timing
| Factor | |
|---|---|
| Cpu | 10767.12 |
| System | 351.85 |
| Elapsed | 11412.45 |
Report data
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