GENERAL INFO
| Title: | /VMo V02Mo05O23-2H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/116138 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2Mo5O23V2 |
| 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: | -4 |
| 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 | 0.02 |
| Elapsed | 0.38 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.66 |
| System | 0.04 |
| Elapsed | 0.74 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.63 |
| System | 0.02 |
| Elapsed | 0.69 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.42 |
| System | 0.02 |
| Elapsed | 0.47 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -179.5551 | eV |
| Kinetic Energy | 246.3470 | eV |
| Coulomb (Steric+OrbInt) Energy | -99.9086 | eV |
| XC Energy | -210.2855 | eV |
| Solvation | -22.9200 | eV |
| Total Bonding Energy | -266.3221 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000051937 |
| Orthogonalized Fragments: | 0.00024104018839 |
| SCF: | 0.00011250919942 |
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 |
|---|---|---|---|
| -1.65959154 | -1.27071271 | -2.85963882 | 3.54210235 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -18.21105751 | 23.85908348 | -13.16450825 | 0.54442483 | -4.77968525 | 17.66663268 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 2.598508 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 46.464 | 37.620 | 140.671 | 224.755 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 82.044 | 83.821 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 127.621 | 133.582 | |
| G (kJ.mol-1 // kcal.mol-1) | -25623.4 // -6124.1 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| Mo | -0.121156 | 0.938151 | -2.561730 |
| Mo | 2.319819 | -1.014106 | -1.314470 |
| Mo | 1.538438 | -1.210493 | 2.307804 |
| Mo | -1.446987 | 0.310798 | 2.521405 |
| Mo | -2.765858 | 1.905195 | -0.381441 |
| O | 1.182187 | -0.387568 | -2.899691 |
| O | 2.402573 | -1.423428 | 0.580210 |
| O | 0.144831 | -0.212238 | 3.407144 |
| O | -2.753830 | 0.567123 | 0.928465 |
| O | -1.250028 | 2.257967 | -1.418144 |
| O | 0.949628 | -2.834898 | 2.578811 |
| O | 2.890030 | -1.143771 | 3.412594 |
| O | 3.600760 | 0.167989 | -1.456534 |
| O | 3.061675 | -2.416600 | -2.046867 |
| O | 1.067747 | 2.505725 | -2.822367 |
| O | -0.875950 | 1.115437 | -4.115280 |
| O | -3.189387 | 3.421666 | 0.383410 |
| O | -4.093863 | 1.515194 | -1.453227 |
| O | -2.290639 | 1.152179 | 3.785402 |
| O | -2.452049 | -1.374111 | 2.830391 |
| O | -0.584643 | 1.841874 | 1.641895 |
| O | 2.017369 | 0.956558 | 1.858169 |
| O | 0.995475 | 0.789876 | -0.700612 |
| O | 1.589118 | 3.319436 | 0.534982 |
| O | -1.374163 | -0.335089 | -1.740988 |
| O | -2.129926 | -2.726953 | -0.381560 |
| O | -0.427002 | -0.932316 | 1.075262 |
| O | 0.466821 | -2.300707 | -1.142934 |
| V | 1.019719 | 1.791147 | 0.768111 |
| V | -0.934700 | -1.598716 | -0.493453 |
| H | -3.119935 | -1.215727 | 3.528421 |
| H | 0.830323 | 2.939206 | -3.667489 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 32 |
| 3,+3 | 4 |
| 3,+1 | 12 |
| 3,-1 | 39 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -0.121156 | 0.938151 | -2.561730 | 0.1240649E+06 |
| 2 | 2.319819 | -1.014106 | -1.314470 | 0.1240647E+06 |
| 3 | 1.538438 | -1.210493 | 2.307804 | 0.1240647E+06 |
| 4 | -1.446987 | 0.310798 | 2.521405 | 0.1240649E+06 |
| 5 | -2.765858 | 1.905195 | -0.381441 | 0.1240654E+06 |
| 6 | 1.182187 | -0.387568 | -2.899691 | 0.3191247E+03 |
| 7 | 2.402573 | -1.423428 | 0.580210 | 0.3189504E+03 |
| 8 | 0.144831 | -0.212238 | 3.407144 | 0.3191195E+03 |
| 9 | -2.753830 | 0.567123 | 0.928465 | 0.3190519E+03 |
| 10 | -1.250028 | 2.257967 | -1.418144 | 0.3190555E+03 |
| 11 | 0.949628 | -2.834898 | 2.578811 | 0.3194148E+03 |
| 12 | 2.890030 | -1.143771 | 3.412594 | 0.3194043E+03 |
| 13 | 3.600760 | 0.167989 | -1.456534 | 0.3194149E+03 |
| 14 | 3.061675 | -2.416600 | -2.046867 | 0.3194039E+03 |
| 15 | 1.067747 | 2.505725 | -2.822367 | 0.3188854E+03 |
| 16 | -0.875950 | 1.115437 | -4.115280 | 0.3194651E+03 |
| 17 | -3.189387 | 3.421666 | 0.383410 | 0.3193573E+03 |
| 18 | -4.093863 | 1.515194 | -1.453227 | 0.3193568E+03 |
| 19 | -2.290639 | 1.152179 | 3.785402 | 0.3194650E+03 |
| 20 | -2.452049 | -1.374111 | 2.830391 | 0.3188868E+03 |
| 21 | -0.584643 | 1.841874 | 1.641895 | 0.3190329E+03 |
| 22 | 2.017369 | 0.956558 | 1.858169 | 0.3192084E+03 |
| 23 | 0.995475 | 0.789876 | -0.700612 | 0.3189635E+03 |
| 24 | 1.589118 | 3.319436 | 0.534982 | 0.3193406E+03 |
| 25 | -1.374163 | -0.335089 | -1.740988 | 0.3190313E+03 |
| 26 | -2.129926 | -2.726953 | -0.381560 | 0.3193417E+03 |
| 27 | -0.427002 | -0.932316 | 1.075262 | 0.3189655E+03 |
| 28 | 0.466821 | -2.300707 | -1.142934 | 0.3192101E+03 |
| 29 | 1.019719 | 1.791147 | 0.768111 | 0.1070709E+05 |
| 30 | -0.934700 | -1.598716 | -0.493453 | 0.1070710E+05 |
| 31 | -3.119935 | -1.215727 | 3.528421 | 0.4719481E+00 |
| 32 | 0.830323 | 2.939206 | -3.667489 | 0.4716220E+00 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 33 | -0.904541 | 0.703558 | -0.035513 | 0.3807397E-02 | 0.1357015E-01 | 0.6227561E-04 | 0.4714208E+00 | -0.1644664E+00 | 0.2528244E-02 | -0.1663950E-02 | 0.8642937E-03 |
| 50 | 0.300102 | -0.596260 | -1.234297 | 0.1021060E-01 | 0.3554757E-01 | 0.6287137E-03 | 0.9315847E+00 | -0.8712199E+00 | 0.7304410E-02 | -0.5721928E-02 | 0.1582482E-02 |
| 67 | 0.873582 | -0.778255 | 0.047409 | 0.8070987E-02 | 0.2996167E-01 | 0.4197666E-03 | 0.7468927E+00 | -0.7012813E+00 | 0.5926034E-02 | -0.4361652E-02 | 0.1564383E-02 |
| 82 | 1.104772 | -0.251562 | 0.601706 | 0.8013600E-02 | 0.2962768E-01 | 0.4029143E-03 | 0.7463828E+00 | -0.6662977E+00 | 0.5859346E-02 | -0.4311772E-02 | 0.1547574E-02 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 34 | -0.424357 | 1.819819 | -0.085427 | 0.7831585E-02 | 0.2605974E-01 | 0.6126517E-03 | 0.8166938E+00 | -0.1613152E+01 | 0.5230074E-02 | -0.3945213E-02 | 0.1284860E-02 |
| 35 | -1.719622 | -0.208882 | -0.047151 | 0.8021813E-02 | 0.2678512E-01 | 0.6484169E-03 | 0.8270030E+00 | -0.1616361E+01 | 0.5387161E-02 | -0.4078041E-02 | 0.1309119E-02 |
| 37 | 0.191643 | 0.470068 | 0.800234 | 0.1026790E-01 | 0.3667609E-01 | 0.1066868E-02 | 0.9113796E+00 | -0.1377623E+01 | 0.7505425E-02 | -0.5841828E-02 | 0.1663597E-02 |
| 38 | 0.482774 | 0.722103 | 2.188851 | 0.1173588E-01 | 0.4706547E-01 | 0.1475836E-02 | 0.8873671E+00 | -0.1267205E+01 | 0.9584426E-02 | -0.7402485E-02 | 0.2181941E-02 |
| 41 | -0.061529 | -0.328814 | -0.514949 | 0.1042232E-01 | 0.3745045E-01 | 0.1143368E-02 | 0.9150184E+00 | -0.1397512E+01 | 0.7669568E-02 | -0.5976524E-02 | 0.1693044E-02 |
| 42 | 1.727541 | 0.014376 | 0.509539 | 0.9791205E-02 | 0.3945491E-01 | 0.1054826E-02 | 0.7826585E+00 | -0.1282500E+01 | 0.7862474E-02 | -0.5861220E-02 | 0.2001254E-02 |
| 51 | 0.251653 | -0.584485 | -1.020367 | 0.1024637E-01 | 0.3486387E-01 | 0.7963216E-03 | 0.9554056E+00 | -0.1103008E+01 | 0.7198525E-02 | -0.5681084E-02 | 0.1517442E-02 |
| 52 | 0.139302 | -0.685932 | 2.181731 | 0.3147491E-01 | 0.1230605E+00 | 0.1773392E-01 | 0.1756987E+01 | -0.2243462E+01 | 0.2951907E-01 | -0.2827302E-01 | 0.1246052E-02 |
| 54 | 0.168777 | -0.891777 | -1.809197 | 0.1171891E-01 | 0.4709069E-01 | 0.1475936E-02 | 0.8847560E+00 | -0.1266355E+01 | 0.9584439E-02 | -0.7396205E-02 | 0.2188234E-02 |
| 58 | 0.851615 | -1.422961 | 0.229807 | 0.9738838E-02 | 0.3934543E-01 | 0.1051538E-02 | 0.7778528E+00 | -0.1284312E+01 | 0.7832778E-02 | -0.5829199E-02 | 0.2003580E-02 |
| 68 | 1.279539 | 0.014480 | -1.658622 | 0.3173623E-01 | 0.1242153E+00 | 0.1827807E-01 | 0.1764806E+01 | -0.2294527E+01 | 0.2983654E-01 | -0.2861926E-01 | 0.1217278E-02 |
| 71 | 0.989817 | -0.533171 | 0.310141 | 0.8245515E-02 | 0.3185379E-01 | 0.5579067E-03 | 0.7280283E+00 | -0.1091149E+01 | 0.6275235E-02 | -0.4587022E-02 | 0.1688213E-02 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 36 | -1.552359 | -2.182996 | -0.434995 | 0.2300269E+00 | 0.9172589E+00 | 0.3566465E+01 | 0.6487623E+01 | 0.3465709E-02 | 0.4008277E+00 | -0.5723407E+00 | -0.1715130E+00 |
| 39 | -0.522658 | 1.035282 | -3.391359 | 0.2267513E+00 | 0.8933496E+00 | 0.2920867E+01 | 0.6503912E+01 | 0.1322182E-02 | 0.3909861E+00 | -0.5586348E+00 | -0.1676487E+00 |
| 40 | -0.720950 | 1.614550 | -1.956924 | 0.9600149E-01 | 0.3694460E+00 | 0.4379145E+00 | 0.3754269E+01 | 0.2556799E-01 | 0.1193660E+00 | -0.1463705E+00 | -0.2700449E-01 |
| 43 | 0.207953 | 1.804840 | 1.210254 | 0.1375423E+00 | 0.6090362E+00 | 0.1281513E+01 | 0.4146649E+01 | 0.2219614E-01 | 0.2067335E+00 | -0.2612079E+00 | -0.5447445E-01 |
| 44 | 1.005490 | 1.283544 | 0.019929 | 0.1586355E+00 | 0.6857308E+00 | 0.1714802E+01 | 0.4671539E+01 | 0.5193593E-01 | 0.2477642E+00 | -0.3240957E+00 | -0.7633151E-01 |
| 45 | 0.487892 | 1.769895 | -2.710842 | 0.1253351E+00 | 0.4649418E+00 | 0.7739552E+00 | 0.4652316E+01 | 0.1444722E+00 | 0.1676176E+00 | -0.2189998E+00 | -0.5138218E-01 |
| 46 | 0.269246 | -0.063732 | 0.182226 | 0.1416121E-01 | 0.5186287E-01 | 0.4969411E-02 | 0.1101347E+01 | 0.3309939E+00 | 0.1102377E-01 | -0.9081822E-02 | 0.1941948E-02 |
| 47 | -0.766826 | 0.263218 | -2.113548 | 0.1279602E+00 | 0.4998301E+00 | 0.8322529E+00 | 0.4479698E+01 | 0.4966266E-02 | 0.1766004E+00 | -0.2282432E+00 | -0.5164283E-01 |
| 48 | -0.599629 | 0.024995 | 2.972851 | 0.1529224E+00 | 0.5846520E+00 | 0.1215470E+01 | 0.5154273E+01 | 0.8911029E-01 | 0.2230027E+00 | -0.2998424E+00 | -0.7683967E-01 |
| 49 | -2.120150 | 0.458188 | 1.681780 | 0.9673724E-01 | 0.3725447E+00 | 0.4457733E+00 | 0.3770720E+01 | 0.2549633E-01 | 0.1206225E+00 | -0.1481089E+00 | -0.2748635E-01 |
| 53 | 0.800449 | -0.683602 | 2.866667 | 0.1083153E+00 | 0.3993352E+00 | 0.5547552E+00 | 0.4247093E+01 | 0.2393122E-01 | 0.1372231E+00 | -0.1746124E+00 | -0.3738930E-01 |
| 55 | 0.574266 | 0.238780 | -2.721430 | 0.1551836E+00 | 0.5919933E+00 | 0.1252607E+01 | 0.5216424E+01 | 0.9047043E-01 | 0.2273359E+00 | -0.3066735E+00 | -0.7933756E-01 |
| 56 | 1.315217 | 2.581333 | 0.647175 | 0.2299730E+00 | 0.9174241E+00 | 0.3565486E+01 | 0.6483920E+01 | 0.3809218E-02 | 0.4007584E+00 | -0.5721607E+00 | -0.1714023E+00 |
| 57 | 2.713910 | -1.763371 | -1.706986 | 0.2213132E+00 | 0.8293014E+00 | 0.2653657E+01 | 0.6728419E+01 | 0.2078556E-01 | 0.3707122E+00 | -0.5340991E+00 | -0.1633869E+00 |
| 59 | -1.146098 | -0.954241 | -1.122664 | 0.1369736E+00 | 0.6059691E+00 | 0.1268438E+01 | 0.4138958E+01 | 0.2247047E-01 | 0.2054982E+00 | -0.2595041E+00 | -0.5400593E-01 |
| 60 | 1.713350 | -0.678171 | -2.130736 | 0.1049616E+00 | 0.3868597E+00 | 0.5169622E+00 | 0.4160162E+01 | 0.2313391E-01 | 0.1315349E+00 | -0.1663549E+00 | -0.3481998E-01 |
| 61 | 0.462369 | 0.879192 | -1.587942 | 0.7672443E-01 | 0.3132793E+00 | 0.2812318E+00 | 0.3047223E+01 | 0.1917156E-01 | 0.9198954E-01 | -0.1056593E+00 | -0.1366972E-01 |
| 62 | 3.001659 | -0.380591 | -1.390401 | 0.2205105E+00 | 0.8380160E+00 | 0.2657903E+01 | 0.6618247E+01 | 0.1845066E-01 | 0.3707608E+00 | -0.5320177E+00 | -0.1612568E+00 |
| 63 | -3.476295 | 1.698038 | -0.954583 | 0.2201079E+00 | 0.7823558E+00 | 0.2511184E+01 | 0.7067540E+01 | 0.3883697E-02 | 0.3607814E+00 | -0.5259739E+00 | -0.1651925E+00 |
| 64 | -2.993674 | 2.715796 | 0.027240 | 0.2201570E+00 | 0.7826717E+00 | 0.2512720E+01 | 0.7067313E+01 | 0.3806009E-02 | 0.3609197E+00 | -0.5261715E+00 | -0.1652518E+00 |
| 65 | -0.212563 | -1.956215 | -0.826147 | 0.2009013E+00 | 0.8185597E+00 | 0.2741089E+01 | 0.5801415E+01 | 0.4530008E-01 | 0.3342935E+00 | -0.4639470E+00 | -0.1296535E+00 |
| 66 | -0.679261 | -1.258015 | 0.304586 | 0.1583163E+00 | 0.6840671E+00 | 0.1707315E+01 | 0.4667209E+01 | 0.5083352E-01 | 0.2470397E+00 | -0.3230626E+00 | -0.7602290E-01 |
| 69 | 0.528634 | -1.059217 | 1.656606 | 0.5249648E-01 | 0.2055507E+00 | 0.1118735E+00 | 0.2467429E+01 | 0.4340785E-02 | 0.5539102E-01 | -0.5939436E-01 | -0.4003345E-02 |
| 70 | 2.344796 | -1.220994 | -0.313035 | 0.1320970E+00 | 0.5306975E+00 | 0.9216122E+00 | 0.4448919E+01 | 0.2530964E-01 | 0.1868259E+00 | -0.2409773E+00 | -0.5415148E-01 |
| 72 | 0.882238 | 2.836975 | -3.473654 | 0.3389249E+00 | -0.1705131E+01 | 0.6260780E+01 | -0.6658265E+01 | 0.3992856E-02 | 0.1888621E+00 | -0.8040071E+00 | -0.6151450E+00 |
| 73 | 1.337288 | -1.658220 | -1.214363 | 0.6237495E-01 | 0.2455829E+00 | 0.1668229E+00 | 0.2752742E+01 | 0.2628930E-01 | 0.6909824E-01 | -0.7680076E-01 | -0.7702521E-02 |
| 74 | 1.979841 | -1.310143 | 1.388786 | 0.1310654E+00 | 0.5259137E+00 | 0.9052548E+00 | 0.4431103E+01 | 0.2501570E-01 | 0.1847514E+00 | -0.2380243E+00 | -0.5327293E-01 |
| 75 | -2.742220 | 1.204290 | 0.318892 | 0.1604044E+00 | 0.6046875E+00 | 0.1322199E+01 | 0.5396462E+01 | 0.4247052E-01 | 0.2367468E+00 | -0.3223217E+00 | -0.8557493E-01 |
| 76 | -1.961528 | 2.072326 | -0.933851 | 0.1615208E+00 | 0.6078484E+00 | 0.1341095E+01 | 0.5430818E+01 | 0.4321358E-01 | 0.2388545E+00 | -0.3257469E+00 | -0.8689239E-01 |
| 77 | -1.899190 | 0.757264 | 3.196589 | 0.2262762E+00 | 0.8943800E+00 | 0.2915342E+01 | 0.6473750E+01 | 0.1989974E-02 | 0.3903131E+00 | -0.5570311E+00 | -0.1667180E+00 |
| 78 | -0.929648 | -0.347317 | 1.761046 | 0.7912471E-01 | 0.3236666E+00 | 0.3019119E+00 | 0.3104813E+01 | 0.2303698E-01 | 0.9581629E-01 | -0.1107159E+00 | -0.1489963E-01 |
| 79 | 1.530438 | 1.359027 | 1.327239 | 0.2006636E+00 | 0.8184178E+00 | 0.2734910E+01 | 0.5790984E+01 | 0.4527806E-01 | 0.3338798E+00 | -0.4631552E+00 | -0.1292754E+00 |
| 80 | 1.760770 | -0.079537 | 2.054684 | 0.6208748E-01 | 0.2442359E+00 | 0.1648615E+00 | 0.2746695E+01 | 0.2640622E-01 | 0.6865771E-01 | -0.7625644E-01 | -0.7598734E-02 |
| 81 | 1.627377 | -0.087291 | -0.983151 | 0.5455415E-01 | 0.2136631E+00 | 0.1223192E+00 | 0.2530831E+01 | 0.7941009E-02 | 0.5814158E-01 | -0.6286737E-01 | -0.4725796E-02 |
| 83 | -1.990605 | -0.562234 | 2.690662 | 0.1248585E+00 | 0.4648286E+00 | 0.7695468E+00 | 0.4623993E+01 | 0.1472896E+00 | 0.1670283E+00 | -0.2178494E+00 | -0.5082113E-01 |
| 84 | -0.979361 | 1.103913 | 2.047312 | 0.1281601E+00 | 0.5023769E+00 | 0.8376499E+00 | 0.4468600E+01 | 0.5041071E-02 | 0.1772679E+00 | -0.2289415E+00 | -0.5167365E-01 |
| 85 | 2.259577 | -1.172932 | 2.898483 | 0.2216567E+00 | 0.8284408E+00 | 0.2657580E+01 | 0.6752842E+01 | 0.2029719E-01 | 0.3711705E+00 | -0.5352309E+00 | -0.1640603E+00 |
| 86 | -2.965246 | -1.248616 | 3.368087 | 0.3391314E+00 | -0.1706474E+01 | 0.6270813E+01 | -0.6659784E+01 | 0.3806397E-02 | 0.1891189E+00 | -0.8048562E+00 | -0.6157374E+00 |
| 87 | 1.221264 | -2.077027 | 2.451516 | 0.2204252E+00 | 0.8380402E+00 | 0.2656481E+01 | 0.6613791E+01 | 0.1843600E-01 | 0.3706160E+00 | -0.5317220E+00 | -0.1611060E+00 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 55 | 1 | 2 | 1.889564 | 1.890125 | 23 |
| 2 | 40 | 1 | 10 | 2.079436 | 2.080045 | 25 |
| 3 | 45 | 1 | 15 | 1.984618 | 1.985485 | 23 |
| 4 | 39 | 1 | 16 | 1.736278 | 1.736343 | 21 |
| 5 | 61 | 1 | 23 | 2.175456 | 2.175953 | 25 |
| 6 | 47 | 1 | 26 | 1.965906 | 1.966658 | 26 |
| 7 | 60 | 2 | 3 | 2.049312 | 2.049836 | 25 |
| 8 | 70 | 3 | 4 | 1.940156 | 1.940792 | 23 |
| 9 | 62 | 3 | 13 | 1.748811 | 1.748847 | 24 |
| 10 | 57 | 3 | 14 | 1.747497 | 1.747517 | 21 |
| 11 | 81 | 3 | 23 | 2.320573 | 2.320996 | 27 |
| 12 | 73 | 3 | 30 | 2.262380 | 2.263684 | 27 |
| 13 | 74 | 4 | 5 | 1.943361 | 1.943993 | 23 |
| 14 | 53 | 5 | 6 | 2.036468 | 2.036989 | 24 |
| 15 | 87 | 5 | 11 | 1.748952 | 1.748981 | 21 |
| 16 | 85 | 5 | 12 | 1.746945 | 1.746962 | 21 |
| 17 | 80 | 5 | 22 | 2.264434 | 2.265734 | 27 |
| 18 | 69 | 5 | 29 | 2.336556 | 2.336975 | 27 |
| 19 | 48 | 6 | 7 | 1.895254 | 1.895812 | 23 |
| 20 | 49 | 7 | 8 | 2.076294 | 2.076898 | 25 |
| 21 | 77 | 7 | 19 | 1.737055 | 1.737133 | 21 |
| 22 | 83 | 7 | 20 | 1.986086 | 1.986933 | 23 |
| 23 | 84 | 7 | 21 | 1.965037 | 1.965761 | 23 |
| 24 | 78 | 7 | 29 | 2.162645 | 2.163127 | 25 |
| 25 | 75 | 8 | 9 | 1.872548 | 1.873193 | 23 |
| 26 | 76 | 9 | 10 | 1.870012 | 1.870656 | 23 |
| 27 | 64 | 9 | 17 | 1.750445 | 1.750499 | 21 |
| 28 | 63 | 9 | 18 | 1.750550 | 1.750602 | 21 |
| 29 | 72 | 15 | 32 | 0.979034 | 0.979197 | 17 |
| 30 | 86 | 20 | 31 | 0.978980 | 0.979143 | 18 |
| 31 | 43 | 21 | 25 | 1.827580 | 1.827907 | 24 |
| 32 | 79 | 22 | 25 | 1.697077 | 1.697210 | 23 |
| 33 | 44 | 23 | 25 | 1.777717 | 1.777786 | 21 |
| 34 | 46 | 23 | 29 | 2.853614 | 2.854665 | 31 |
| 35 | 56 | 24 | 25 | 1.647492 | 1.647549 | 21 |
| 36 | 59 | 26 | 28 | 1.829268 | 1.829562 | 21 |
| 37 | 36 | 27 | 28 | 1.647423 | 1.647485 | 21 |
| 38 | 66 | 28 | 29 | 1.778402 | 1.778474 | 21 |
| 39 | 65 | 28 | 30 | 1.696726 | 1.696861 | 21 |
Timing
| Factor | |
|---|---|
| Cpu | 9112.73 |
| System | 847.20 |
| Elapsed | 10282.60 |
Report data
This HTML file
