GENERAL INFO
| Title: | /VMo V02Mo05O23-0H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/116145 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | Mo5O23V2 |
| 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: | -6 |
| 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 | 0.68 |
| System | 0.02 |
| Elapsed | 0.73 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.62 |
| System | 0.03 |
| Elapsed | 0.69 |
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
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -172.5964 | eV |
| Kinetic Energy | 243.7942 | eV |
| Coulomb (Steric+OrbInt) Energy | -69.7622 | eV |
| XC Energy | -217.6003 | eV |
| Solvation | -50.3625 | eV |
| Total Bonding Energy | -266.5272 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000051920 |
| Orthogonalized Fragments: | 0.00023659694672 |
| SCF: | 0.00010418286203 |
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 |
|---|---|---|---|
| 1.39020523 | -4.48074352 | -3.56196251 | 5.89044226 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -4.90116129 | 20.50418142 | 10.20893480 | 19.32256845 | 15.84834879 | -14.42140715 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 2.031368 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 46.458 | 37.568 | 132.467 | 216.493 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 68.010 | 69.787 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 122.317 | 128.278 | |
| G (kJ.mol-1 // kcal.mol-1) | -25691.6 // -6140.4 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| Mo | 0.084339 | 1.252414 | -2.602296 |
| Mo | 2.303974 | -0.987425 | -1.363728 |
| Mo | 1.473879 | -1.206064 | 2.322948 |
| Mo | -1.676617 | 0.018112 | 2.557996 |
| Mo | -2.463961 | 1.706639 | -0.341651 |
| O | 1.279527 | -0.318123 | -2.895676 |
| O | 2.297207 | -1.361079 | 0.555948 |
| O | 0.096810 | -0.325357 | 3.408270 |
| O | -2.885162 | 0.369126 | 1.023424 |
| O | -1.083262 | 2.435823 | -1.515956 |
| O | 1.065469 | -2.902348 | 2.584425 |
| O | 2.876109 | -1.052244 | 3.384600 |
| O | 3.725598 | 0.054670 | -1.430795 |
| O | 2.970733 | -2.476773 | -2.036584 |
| O | 1.126040 | 2.554772 | -3.164089 |
| O | -0.932270 | 0.909624 | -4.006144 |
| O | -2.976059 | 3.219202 | 0.402945 |
| O | -3.813081 | 1.389171 | -1.428750 |
| O | -2.119250 | 1.299071 | 3.692111 |
| O | -2.581335 | -1.372425 | 3.145794 |
| O | -0.756041 | 1.685414 | 1.239510 |
| O | 1.888693 | 1.015942 | 1.900119 |
| O | 1.135390 | 0.883653 | -0.765220 |
| O | 1.425489 | 3.415083 | 0.614275 |
| O | -1.386785 | -0.054962 | -1.384694 |
| O | -2.262247 | -2.626225 | -0.500334 |
| O | -0.472294 | -1.059507 | 1.144713 |
| O | 0.375187 | -2.233562 | -1.218480 |
| V | 0.933435 | 1.818157 | 0.745228 |
| V | -0.993863 | -1.531566 | -0.496575 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 30 |
| 3,-1 | 39 |
| 3,+1 | 15 |
| 3,+3 | 5 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 0.084339 | 1.252414 | -2.602296 | 0.1240649E+06 |
| 2 | 2.303974 | -0.987425 | -1.363728 | 0.1240650E+06 |
| 3 | 1.473879 | -1.206064 | 2.322948 | 0.1240649E+06 |
| 4 | -1.676617 | 0.018112 | 2.557996 | 0.1240649E+06 |
| 5 | -2.463961 | 1.706639 | -0.341651 | 0.1240651E+06 |
| 6 | 1.279527 | -0.318123 | -2.895676 | 0.3190394E+03 |
| 7 | 2.297207 | -1.361079 | 0.555948 | 0.3189357E+03 |
| 8 | 0.096810 | -0.325357 | 3.408270 | 0.3190403E+03 |
| 9 | -2.885162 | 0.369126 | 1.023424 | 0.3190314E+03 |
| 10 | -1.083262 | 2.435823 | -1.515956 | 0.3190335E+03 |
| 11 | 1.065469 | -2.902348 | 2.584425 | 0.3193266E+03 |
| 12 | 2.876109 | -1.052244 | 3.384600 | 0.3193184E+03 |
| 13 | 3.725598 | 0.054670 | -1.430795 | 0.3193274E+03 |
| 14 | 2.970733 | -2.476773 | -2.036584 | 0.3193191E+03 |
| 15 | 1.126040 | 2.554772 | -3.164089 | 0.3193357E+03 |
| 16 | -0.932270 | 0.909624 | -4.006144 | 0.3193238E+03 |
| 17 | -2.976059 | 3.219202 | 0.402945 | 0.3193276E+03 |
| 18 | -3.813081 | 1.389171 | -1.428750 | 0.3193274E+03 |
| 19 | -2.119250 | 1.299071 | 3.692111 | 0.3193230E+03 |
| 20 | -2.581335 | -1.372425 | 3.145794 | 0.3193354E+03 |
| 21 | -0.756041 | 1.685414 | 1.239510 | 0.3190178E+03 |
| 22 | 1.888693 | 1.015942 | 1.900119 | 0.3191749E+03 |
| 23 | 1.135390 | 0.883653 | -0.765220 | 0.3189381E+03 |
| 24 | 1.425489 | 3.415083 | 0.614275 | 0.3192207E+03 |
| 25 | -1.386785 | -0.054962 | -1.384694 | 0.3190112E+03 |
| 26 | -2.262247 | -2.626225 | -0.500334 | 0.3192232E+03 |
| 27 | -0.472294 | -1.059507 | 1.144713 | 0.3189386E+03 |
| 28 | 0.375187 | -2.233562 | -1.218480 | 0.3191765E+03 |
| 29 | 0.933435 | 1.818157 | 0.745228 | 0.1070726E+05 |
| 30 | -0.993863 | -1.531566 | -0.496575 | 0.1070726E+05 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 31 | -2.734826 | 2.514181 | 0.055802 | 0.2130460E+00 | 0.8070488E+00 | 0.2467840E+01 | 0.6488867E+01 | 0.1701548E-01 | 0.3527095E+00 | -0.5036567E+00 | -0.1509473E+00 |
| 32 | -2.160243 | -0.724248 | 2.869213 | 0.2140955E+00 | 0.8118747E+00 | 0.2497835E+01 | 0.6503342E+01 | 0.1486578E-01 | 0.3553082E+00 | -0.5076478E+00 | -0.1523396E+00 |
| 34 | -1.901518 | 0.785434 | -0.865109 | 0.5560721E-01 | 0.2158540E+00 | 0.1257950E+00 | 0.2586256E+01 | 0.4778886E-02 | 0.5923624E-01 | -0.6450898E-01 | -0.5272738E-02 |
| 35 | -2.295548 | 0.213443 | 1.742204 | 0.1225961E+00 | 0.4606952E+00 | 0.7391021E+00 | 0.4525441E+01 | 0.5441051E-01 | 0.1636512E+00 | -0.2121287E+00 | -0.4847743E-01 |
| 36 | -1.907380 | 0.704080 | 3.161973 | 0.2102007E+00 | 0.8091368E+00 | 0.2429159E+01 | 0.6328705E+01 | 0.2460784E-01 | 0.3482223E+00 | -0.4941605E+00 | -0.1459381E+00 |
| 42 | -0.737841 | -0.168388 | 2.985480 | 0.1197718E+00 | 0.4437321E+00 | 0.6906943E+00 | 0.4519427E+01 | 0.7426708E-01 | 0.1575143E+00 | -0.2040956E+00 | -0.4658128E-01 |
| 43 | -0.659976 | 0.563351 | -1.963093 | 0.5585614E-01 | 0.2124603E+00 | 0.1249284E+00 | 0.2647201E+01 | 0.1022235E-01 | 0.5884442E-01 | -0.6457378E-01 | -0.5729358E-02 |
| 45 | -0.458588 | 1.063893 | -3.349244 | 0.2103654E+00 | 0.8102324E+00 | 0.2434395E+01 | 0.6328401E+01 | 0.2467477E-01 | 0.3486835E+00 | -0.4948090E+00 | -0.1461254E+00 |
| 48 | 0.624676 | 1.067427 | -1.637664 | 0.8264995E-01 | 0.3225830E+00 | 0.3161513E+00 | 0.3349983E+01 | 0.3739374E-01 | 0.9879083E-01 | -0.1169359E+00 | -0.1814507E-01 |
| 49 | 0.639530 | 1.948745 | -2.899880 | 0.2142028E+00 | 0.8123538E+00 | 0.2501260E+01 | 0.6504940E+01 | 0.1484591E-01 | 0.3555720E+00 | -0.5080555E+00 | -0.1524835E+00 |
| 51 | 0.072633 | 1.745316 | 0.995350 | 0.1664716E+00 | 0.6919197E+00 | 0.1843309E+01 | 0.5017158E+01 | 0.3571895E-01 | 0.2599645E+00 | -0.3469492E+00 | -0.8698463E-01 |
| 54 | 1.666955 | -0.051137 | 2.081847 | 0.5714568E-01 | 0.2223936E+00 | 0.1350949E+00 | 0.2627019E+01 | 0.2070199E-01 | 0.6140861E-01 | -0.6721882E-01 | -0.5810209E-02 |
| 55 | 1.754980 | -0.623218 | -2.157802 | 0.1318463E+00 | 0.4707211E+00 | 0.8329307E+00 | 0.4999918E+01 | 0.5142276E-01 | 0.1765188E+00 | -0.2353574E+00 | -0.5883854E-01 |
| 56 | 1.692324 | -0.024413 | -1.038303 | 0.5868882E-01 | 0.2343761E+00 | 0.1480375E+00 | 0.2605906E+01 | 0.1103148E-01 | 0.6451110E-01 | -0.7042818E-01 | -0.5917081E-02 |
| 60 | -1.189966 | -0.776840 | -0.946249 | 0.1654587E+00 | 0.6889084E+00 | 0.1821560E+01 | 0.4988093E+01 | 0.3613482E-01 | 0.2579989E+00 | -0.3437707E+00 | -0.8577177E-01 |
| 61 | -1.647576 | -2.095634 | -0.498558 | 0.2131933E+00 | 0.8579956E+00 | 0.3034133E+01 | 0.6110602E+01 | 0.2852379E-02 | 0.3614521E+00 | -0.5084054E+00 | -0.1469533E+00 |
| 65 | 0.290797 | -0.061491 | 0.182753 | 0.8556116E-02 | 0.2921648E-01 | 0.1290171E-02 | 0.8442019E+00 | 0.7852986E+00 | 0.5897106E-02 | -0.4490091E-02 | 0.1407015E-02 |
| 67 | 0.715422 | 0.426819 | -2.735380 | 0.1200306E+00 | 0.4457308E+00 | 0.6957300E+00 | 0.4515372E+01 | 0.7369674E-01 | 0.1581485E+00 | -0.2048643E+00 | -0.4671579E-01 |
| 68 | 1.421223 | 1.402724 | 1.337528 | 0.1989291E+00 | 0.8124351E+00 | 0.2682441E+01 | 0.5749831E+01 | 0.5036906E-01 | 0.3300461E+00 | -0.4569834E+00 | -0.1269373E+00 |
| 69 | -2.665612 | 1.003820 | 0.383917 | 0.1318405E+00 | 0.4845060E+00 | 0.8505330E+00 | 0.4857307E+01 | 0.5349309E-01 | 0.1788091E+00 | -0.2364917E+00 | -0.5768260E-01 |
| 70 | -1.180088 | 0.869509 | 1.873550 | 0.5558640E-01 | 0.2112018E+00 | 0.1233803E+00 | 0.2641576E+01 | 0.9717902E-02 | 0.5844637E-01 | -0.6409228E-01 | -0.5645915E-02 |
| 72 | -1.565833 | 1.692271 | 0.463429 | 0.5378828E-01 | 0.2080028E+00 | 0.1159302E+00 | 0.2539161E+01 | 0.5253270E-02 | 0.5667348E-01 | -0.6134627E-01 | -0.4672788E-02 |
| 73 | -0.535209 | 1.856801 | -2.020218 | 0.1222516E+00 | 0.4590256E+00 | 0.7342151E+00 | 0.4520647E+01 | 0.5413153E-01 | 0.1629665E+00 | -0.2111765E+00 | -0.4821006E-01 |
| 74 | -1.056283 | -0.541482 | 1.811604 | 0.8287496E-01 | 0.3241794E+00 | 0.3190222E+00 | 0.3348626E+01 | 0.3687720E-01 | 0.9926138E-01 | -0.1174779E+00 | -0.1821653E-01 |
| 75 | 1.032259 | 1.343958 | -0.023167 | 0.1545644E+00 | 0.6649195E+00 | 0.1623217E+01 | 0.4613459E+01 | 0.5374072E-01 | 0.2386357E+00 | -0.3110415E+00 | -0.7240582E-01 |
| 76 | 0.472470 | -1.124719 | 1.697283 | 0.5946645E-01 | 0.2381973E+00 | 0.1532135E+00 | 0.2620976E+01 | 0.1110080E-01 | 0.6571245E-01 | -0.7187556E-01 | -0.6163113E-02 |
| 77 | 1.254282 | -2.110599 | 2.461291 | 0.2119588E+00 | 0.8048072E+00 | 0.2441054E+01 | 0.6451694E+01 | 0.1409282E-01 | 0.3504833E+00 | -0.4997647E+00 | -0.1492815E+00 |
| 78 | 1.287454 | -1.611426 | -1.273727 | 0.5696619E-01 | 0.2216542E+00 | 0.1341039E+00 | 0.2621999E+01 | 0.2101252E-01 | 0.6115807E-01 | -0.6690260E-01 | -0.5744530E-02 |
| 79 | 2.657211 | -1.782140 | -1.723286 | 0.2114399E+00 | 0.8010970E+00 | 0.2423869E+01 | 0.6455148E+01 | 0.1994482E-01 | 0.3489828E+00 | -0.4976914E+00 | -0.1487086E+00 |
| 80 | 3.061096 | -0.429912 | -1.398854 | 0.2121252E+00 | 0.8050174E+00 | 0.2444273E+01 | 0.6458450E+01 | 0.1425858E-01 | 0.3508014E+00 | -0.5003485E+00 | -0.1495471E+00 |
| 81 | 0.737934 | -0.740947 | 2.877953 | 0.1314704E+00 | 0.4685229E+00 | 0.8262994E+00 | 0.4999528E+01 | 0.5186046E-01 | 0.1756869E+00 | -0.2342430E+00 | -0.5855614E-01 |
| 82 | -0.730877 | -1.288533 | 0.337313 | 0.1553377E+00 | 0.6684052E+00 | 0.1642647E+01 | 0.4627731E+01 | 0.5391409E-01 | 0.2402842E+00 | -0.3134670E+00 | -0.7318286E-01 |
| 83 | -0.288961 | -1.888079 | -0.866703 | 0.1991854E+00 | 0.8134759E+00 | 0.2689688E+01 | 0.5754810E+01 | 0.5039577E-01 | 0.3306376E+00 | -0.4579063E+00 | -0.1272686E+00 |
| 84 | 1.186876 | 2.641082 | 0.677765 | 0.2127925E+00 | 0.8565253E+00 | 0.3021894E+01 | 0.6101925E+01 | 0.2935876E-02 | 0.3605231E+00 | -0.5069149E+00 | -0.1463918E+00 |
| 85 | -1.728712 | 2.071208 | -0.961660 | 0.1329200E+00 | 0.4883676E+00 | 0.8663535E+00 | 0.4884842E+01 | 0.5474577E-01 | 0.1807945E+00 | -0.2394972E+00 | -0.5870263E-01 |
| 86 | -3.183384 | 1.535032 | -0.921373 | 0.2133720E+00 | 0.8058673E+00 | 0.2470565E+01 | 0.6514964E+01 | 0.1645768E-01 | 0.3530694E+00 | -0.5046720E+00 | -0.1516026E+00 |
| 87 | 1.892979 | -1.275640 | 1.384401 | 0.1272865E+00 | 0.5114571E+00 | 0.8467353E+00 | 0.4339517E+01 | 0.1928300E-01 | 0.1777210E+00 | -0.2275778E+00 | -0.4985676E-01 |
| 88 | 2.220958 | -1.121550 | 2.889302 | 0.2111966E+00 | 0.8009453E+00 | 0.2419839E+01 | 0.6443995E+01 | 0.2003278E-01 | 0.3485445E+00 | -0.4968528E+00 | -0.1483082E+00 |
| 89 | 2.282096 | -1.175080 | -0.350895 | 0.1272589E+00 | 0.5109741E+00 | 0.8458625E+00 | 0.4342049E+01 | 0.1905592E-01 | 0.1776071E+00 | -0.2274707E+00 | -0.4986360E-01 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 33 | -1.676211 | -0.279544 | 0.269969 | 0.1087701E-01 | 0.3924443E-01 | 0.1110488E-02 | 0.9376002E+00 | -0.1334368E+01 | 0.8073888E-02 | -0.6336668E-02 | 0.1737220E-02 |
| 37 | -1.796569 | 1.020362 | 1.146147 | 0.3127728E-01 | 0.1283818E+00 | 0.2470883E-01 | 0.1666575E+01 | -0.1781719E+02 | 0.3031187E-01 | -0.2852830E-01 | 0.1783573E-02 |
| 38 | 0.299388 | -0.488301 | -1.056004 | 0.8960842E-02 | 0.3058711E-01 | 0.6038323E-03 | 0.8709425E+00 | -0.1194923E+01 | 0.6207835E-02 | -0.4768893E-02 | 0.1438942E-02 |
| 39 | 0.064946 | -0.169829 | -0.178810 | 0.8155753E-02 | 0.2784578E-01 | 0.7205089E-03 | 0.8177624E+00 | -0.1652365E+01 | 0.5589766E-02 | -0.4218085E-02 | 0.1371681E-02 |
| 40 | 0.352113 | 0.316473 | 1.430387 | 0.9000401E-02 | 0.3079025E-01 | 0.6162863E-03 | 0.8715716E+00 | -0.1201697E+01 | 0.6249871E-02 | -0.4802180E-02 | 0.1447691E-02 |
| 41 | 0.242264 | 0.649407 | 2.098846 | 0.9278760E-02 | 0.3513128E-01 | 0.7881569E-03 | 0.8036539E+00 | -0.1226563E+01 | 0.7031605E-02 | -0.5280389E-02 | 0.1751215E-02 |
| 50 | -0.245316 | 1.760425 | -0.375748 | 0.1077983E-01 | 0.3883056E-01 | 0.1086019E-02 | 0.9335250E+00 | -0.1334005E+01 | 0.7982147E-02 | -0.6256655E-02 | 0.1725492E-02 |
| 53 | 0.833790 | -0.413953 | 0.281251 | 0.6941346E-02 | 0.2602915E-01 | 0.4124060E-03 | 0.6686919E+00 | -0.1115110E+01 | 0.5063420E-02 | -0.3619552E-02 | 0.1443867E-02 |
| 57 | 0.766531 | -1.451604 | 0.196560 | 0.9750198E-02 | 0.3966188E-01 | 0.1091755E-02 | 0.7731473E+00 | -0.1305669E+01 | 0.7888000E-02 | -0.5860530E-02 | 0.2027470E-02 |
| 58 | 1.706117 | 0.100322 | 0.520660 | 0.9685117E-02 | 0.3936013E-01 | 0.1075155E-02 | 0.7704269E+00 | -0.1305632E+01 | 0.7823526E-02 | -0.5807019E-02 | 0.2016506E-02 |
| 59 | 1.341092 | 0.141641 | -1.717684 | 0.3503088E-01 | 0.1437880E+00 | 0.2735815E-01 | 0.1797390E+01 | -0.3325651E+01 | 0.3473313E-01 | -0.3351926E-01 | 0.1213873E-02 |
| 62 | 0.014658 | -0.769192 | 2.228084 | 0.3525812E-01 | 0.1450079E+00 | 0.2793315E-01 | 0.1801579E+01 | -0.3384659E+01 | 0.3505312E-01 | -0.3385426E-01 | 0.1198859E-02 |
| 63 | 0.131877 | -0.646274 | -1.772123 | 0.9269440E-02 | 0.3508614E-01 | 0.7866709E-03 | 0.8033413E+00 | -0.1227329E+01 | 0.7022112E-02 | -0.5272690E-02 | 0.1749422E-02 |
| 66 | 0.209280 | 0.242909 | 0.484726 | 0.8164892E-02 | 0.2788664E-01 | 0.7246286E-03 | 0.8180899E+00 | -0.1659157E+01 | 0.5598348E-02 | -0.4225035E-02 | 0.1373313E-02 |
| 71 | -1.175197 | 1.162324 | -1.493933 | 0.3142882E-01 | 0.1280293E+00 | 0.2421671E-01 | 0.1684678E+01 | -0.1026844E+02 | 0.3032524E-01 | -0.2864313E-01 | 0.1682101E-02 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 44 | 0.913363 | -0.180410 | 0.560548 | 0.6817501E-02 | 0.2459368E-01 | 0.3102381E-03 | 0.6868022E+00 | -0.6954553E+00 | 0.4802738E-02 | -0.3457056E-02 | 0.1345682E-02 |
| 46 | -0.392450 | 0.377528 | 0.054263 | 0.6638924E-02 | 0.2399452E-01 | 0.2228226E-03 | 0.6734892E+00 | -0.4896949E+00 | 0.4672422E-02 | -0.3346214E-02 | 0.1326208E-02 |
| 47 | 0.263133 | 0.369215 | 1.749019 | 0.8833094E-02 | 0.3212999E-01 | 0.4489254E-03 | 0.8095135E+00 | -0.8137590E+00 | 0.6438733E-02 | -0.4844970E-02 | 0.1593763E-02 |
| 52 | 0.727040 | -0.628266 | -0.001856 | 0.6819483E-02 | 0.2455112E-01 | 0.3096875E-03 | 0.6883261E+00 | -0.6985713E+00 | 0.4795986E-02 | -0.3454192E-02 | 0.1341794E-02 |
| 64 | 0.300717 | -0.484869 | -1.380567 | 0.8809728E-02 | 0.3193442E-01 | 0.4450660E-03 | 0.8108833E+00 | -0.8184903E+00 | 0.6401365E-02 | -0.4819126E-02 | 0.1582240E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 67 | 1 | 2 | 1.995278 | 1.996099 | 26 |
| 2 | 73 | 1 | 10 | 1.985921 | 1.986691 | 23 |
| 3 | 49 | 1 | 15 | 1.759798 | 1.759825 | 21 |
| 4 | 45 | 1 | 16 | 1.766858 | 1.766981 | 23 |
| 5 | 48 | 1 | 23 | 2.148381 | 2.148917 | 25 |
| 6 | 43 | 1 | 26 | 2.314302 | 2.315096 | 27 |
| 7 | 55 | 2 | 3 | 1.960694 | 1.961293 | 23 |
| 8 | 89 | 3 | 4 | 1.955714 | 1.956414 | 23 |
| 9 | 80 | 3 | 13 | 1.763938 | 1.763953 | 21 |
| 10 | 79 | 3 | 14 | 1.765067 | 1.765106 | 23 |
| 11 | 56 | 3 | 23 | 2.285767 | 2.286229 | 26 |
| 12 | 78 | 3 | 30 | 2.300906 | 2.302006 | 27 |
| 13 | 87 | 4 | 5 | 1.955553 | 1.956250 | 23 |
| 14 | 81 | 5 | 6 | 1.962113 | 1.962715 | 23 |
| 15 | 77 | 5 | 11 | 1.764241 | 1.764259 | 21 |
| 16 | 88 | 5 | 12 | 1.765507 | 1.765548 | 21 |
| 17 | 54 | 5 | 22 | 2.299601 | 2.300691 | 27 |
| 18 | 76 | 5 | 29 | 2.279760 | 2.280220 | 26 |
| 19 | 42 | 6 | 7 | 1.996492 | 1.997259 | 23 |
| 20 | 35 | 7 | 8 | 1.984617 | 1.985425 | 24 |
| 21 | 36 | 7 | 19 | 1.767201 | 1.767311 | 21 |
| 22 | 32 | 7 | 20 | 1.760004 | 1.760031 | 21 |
| 23 | 70 | 7 | 21 | 2.316412 | 2.317213 | 27 |
| 24 | 74 | 7 | 29 | 2.146864 | 2.147394 | 25 |
| 25 | 69 | 8 | 9 | 1.956983 | 1.957717 | 23 |
| 26 | 85 | 9 | 10 | 1.953722 | 1.954437 | 23 |
| 27 | 31 | 9 | 17 | 1.761963 | 1.761983 | 21 |
| 28 | 86 | 9 | 18 | 1.761447 | 1.761475 | 22 |
| 29 | 72 | 9 | 21 | 2.327555 | 2.328153 | 27 |
| 30 | 34 | 9 | 26 | 2.313328 | 2.313920 | 27 |
| 31 | 51 | 21 | 25 | 1.765294 | 1.765419 | 21 |
| 32 | 68 | 22 | 25 | 1.699954 | 1.700089 | 21 |
| 33 | 75 | 23 | 25 | 1.787606 | 1.787720 | 24 |
| 34 | 65 | 23 | 29 | 3.163600 | 3.167100 | 33 |
| 35 | 84 | 24 | 25 | 1.676138 | 1.676173 | 20 |
| 36 | 60 | 26 | 28 | 1.767343 | 1.767473 | 23 |
| 37 | 61 | 27 | 28 | 1.675438 | 1.675476 | 20 |
| 38 | 82 | 28 | 29 | 1.785693 | 1.785798 | 22 |
| 39 | 83 | 28 | 30 | 1.699483 | 1.699622 | 21 |
Timing
| Factor | |
|---|---|
| Cpu | 6150.27 |
| System | 627.48 |
| Elapsed | 6993.48 |
Report data
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