GENERAL INFO
| Title: | /VMo V02Mo05O23-1H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/116129 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HMo5O23V2 |
| 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: | -5 |
| 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 | 0.31 |
| System | 0.03 |
| Elapsed | 0.41 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.68 |
| System | 0.02 |
| Elapsed | 0.74 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.64 |
| System | 0.02 |
| 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 | -176.1453 | eV |
| Kinetic Energy | 245.4115 | eV |
| Coulomb (Steric+OrbInt) Energy | -86.4348 | eV |
| XC Energy | -214.1034 | eV |
| Solvation | -35.2869 | eV |
| Total Bonding Energy | -266.5589 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000051925 |
| Orthogonalized Fragments: | 0.00022273497688 |
| SCF: | 0.00010526213455 |
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 |
|---|---|---|---|
| 1.95163375 | -1.72546216 | -8.91520941 | 9.28800586 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -16.11490481 | 22.32338691 | 10.58738510 | 12.53240856 | -1.28912765 | 3.58249624 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 2.316989 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 46.461 | 37.585 | 136.162 | 220.207 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 75.052 | 76.830 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 124.932 | 130.894 | |
| G (kJ.mol-1 // kcal.mol-1) | -25669.8 // -6135.2 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| Mo | -0.075190 | 0.975027 | -2.564069 |
| Mo | 2.349586 | -0.980912 | -1.319770 |
| Mo | 1.481211 | -1.159585 | 2.320226 |
| Mo | -1.697182 | 0.055620 | 2.564673 |
| Mo | -2.511938 | 1.896833 | -0.198877 |
| O | 1.196144 | -0.387584 | -2.918186 |
| O | 2.398519 | -1.316081 | 0.557059 |
| O | 0.082180 | -0.311296 | 3.374451 |
| O | -2.912307 | 0.454229 | 1.049420 |
| O | -1.134395 | 2.316444 | -1.441498 |
| O | 1.032672 | -2.852024 | 2.475306 |
| O | 2.846617 | -1.061184 | 3.418219 |
| O | 3.680301 | 0.142360 | -1.532957 |
| O | 3.041535 | -2.436389 | -2.020705 |
| O | 1.149314 | 2.513908 | -2.930870 |
| O | -0.851146 | 1.133669 | -4.120699 |
| O | -3.018042 | 3.418164 | 0.502240 |
| O | -3.836240 | 1.500544 | -1.287094 |
| O | -2.165336 | 1.273617 | 3.743265 |
| O | -2.563967 | -1.379661 | 3.078821 |
| O | -0.788000 | 1.748800 | 1.278119 |
| O | 1.868255 | 1.015126 | 1.871652 |
| O | 1.092921 | 0.831268 | -0.772826 |
| O | 1.427066 | 3.379130 | 0.553790 |
| O | -1.342452 | -0.273317 | -1.708284 |
| O | -2.167698 | -2.727228 | -0.468900 |
| O | -0.478026 | -0.969150 | 1.041898 |
| O | 0.462476 | -2.310029 | -1.178095 |
| V | 0.901730 | 1.811486 | 0.719381 |
| V | -0.938717 | -1.614594 | -0.531826 |
| H | 0.891799 | 2.908231 | -3.788162 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 31 |
| 3,+1 | 13 |
| 3,-1 | 39 |
| 3,+3 | 4 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -0.075190 | 0.975027 | -2.564069 | 0.1240649E+06 |
| 2 | 2.349586 | -0.980912 | -1.319770 | 0.1240648E+06 |
| 3 | 1.481211 | -1.159585 | 2.320226 | 0.1240649E+06 |
| 4 | -1.697182 | 0.055620 | 2.564673 | 0.1240649E+06 |
| 5 | -2.511938 | 1.896833 | -0.198877 | 0.1240652E+06 |
| 6 | 1.196144 | -0.387584 | -2.918186 | 0.3191222E+03 |
| 7 | 2.398519 | -1.316081 | 0.557059 | 0.3189498E+03 |
| 8 | 0.082180 | -0.311296 | 3.374451 | 0.3190388E+03 |
| 9 | -2.912307 | 0.454229 | 1.049420 | 0.3190433E+03 |
| 10 | -1.134395 | 2.316444 | -1.441498 | 0.3190462E+03 |
| 11 | 1.032672 | -2.852024 | 2.475306 | 0.3193662E+03 |
| 12 | 2.846617 | -1.061184 | 3.418219 | 0.3193595E+03 |
| 13 | 3.680301 | 0.142360 | -1.532957 | 0.3193749E+03 |
| 14 | 3.041535 | -2.436389 | -2.020705 | 0.3193598E+03 |
| 15 | 1.149314 | 2.513908 | -2.930870 | 0.3188702E+03 |
| 16 | -0.851146 | 1.133669 | -4.120699 | 0.3194235E+03 |
| 17 | -3.018042 | 3.418164 | 0.502240 | 0.3193552E+03 |
| 18 | -3.836240 | 1.500544 | -1.287094 | 0.3193445E+03 |
| 19 | -2.165336 | 1.273617 | 3.743265 | 0.3193528E+03 |
| 20 | -2.563967 | -1.379661 | 3.078821 | 0.3193670E+03 |
| 21 | -0.788000 | 1.748800 | 1.278119 | 0.3189975E+03 |
| 22 | 1.868255 | 1.015126 | 1.871652 | 0.3191734E+03 |
| 23 | 1.092921 | 0.831268 | -0.772826 | 0.3189320E+03 |
| 24 | 1.427066 | 3.379130 | 0.553790 | 0.3192769E+03 |
| 25 | -1.342452 | -0.273317 | -1.708284 | 0.3190156E+03 |
| 26 | -2.167698 | -2.727228 | -0.468900 | 0.3192915E+03 |
| 27 | -0.478026 | -0.969150 | 1.041898 | 0.3189917E+03 |
| 28 | 0.462476 | -2.310029 | -1.178095 | 0.3192167E+03 |
| 29 | 0.901730 | 1.811486 | 0.719381 | 0.1070722E+05 |
| 30 | -0.938717 | -1.614594 | -0.531826 | 0.1070713E+05 |
| 31 | 0.891799 | 2.908231 | -3.788162 | 0.4744854E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 32 | -1.769284 | -0.141351 | -0.020274 | 0.7383322E-02 | 0.2378926E-01 | 0.4727954E-03 | 0.8109334E+00 | -0.1488829E+01 | 0.4768690E-02 | -0.3590064E-02 | 0.1178626E-02 |
| 34 | -1.794745 | 1.025525 | 1.295591 | 0.3246247E-01 | 0.1304599E+00 | 0.2404586E-01 | 0.1744906E+01 | -0.5049443E+01 | 0.3122833E-01 | -0.2984169E-01 | 0.1386648E-02 |
| 36 | 0.178734 | -0.886297 | -1.829259 | 0.1152580E-01 | 0.4622573E-01 | 0.1431033E-02 | 0.8766937E+00 | -0.1272084E+01 | 0.9392864E-02 | -0.7229295E-02 | 0.2163569E-02 |
| 37 | -0.019134 | -0.264704 | -0.457606 | 0.9184280E-02 | 0.3189450E-01 | 0.8105752E-03 | 0.8702403E+00 | -0.1386009E+01 | 0.6472246E-02 | -0.4970866E-02 | 0.1501380E-02 |
| 39 | 0.017585 | -0.726368 | 2.154191 | 0.3242647E-01 | 0.1304525E+00 | 0.2254764E-01 | 0.1741781E+01 | -0.3300971E+01 | 0.3120957E-01 | -0.2980602E-01 | 0.1403556E-02 |
| 40 | 0.841050 | -1.395779 | 0.197820 | 0.9265192E-02 | 0.3695512E-01 | 0.9436162E-03 | 0.7621304E+00 | -0.1299480E+01 | 0.7332712E-02 | -0.5426645E-02 | 0.1906067E-02 |
| 41 | 0.360788 | 0.358596 | 1.269706 | 0.9506871E-02 | 0.3255055E-01 | 0.7763051E-03 | 0.9032005E+00 | -0.1277114E+01 | 0.6650078E-02 | -0.5162519E-02 | 0.1487560E-02 |
| 42 | 0.153000 | 0.376002 | 0.551647 | 0.9620166E-02 | 0.3340957E-01 | 0.9345733E-03 | 0.8975251E+00 | -0.1464623E+01 | 0.6817675E-02 | -0.5282958E-02 | 0.1534717E-02 |
| 44 | 0.920275 | -0.483805 | 0.265959 | 0.7633755E-02 | 0.2903259E-01 | 0.4771310E-03 | 0.7024645E+00 | -0.1100782E+01 | 0.5688530E-02 | -0.4118913E-02 | 0.1569617E-02 |
| 49 | 0.216202 | 0.679366 | 2.079397 | 0.9342094E-02 | 0.3549568E-01 | 0.8021432E-03 | 0.8044728E+00 | -0.1224191E+01 | 0.7105751E-02 | -0.5337583E-02 | 0.1768169E-02 |
| 51 | 1.327803 | 0.036588 | -1.709170 | 0.3368885E-01 | 0.1341798E+00 | 0.2143385E-01 | 0.1804692E+01 | -0.2324958E+01 | 0.3245301E-01 | -0.3136107E-01 | 0.1091935E-02 |
| 57 | -0.240825 | 1.731230 | -0.331854 | 0.1155312E-01 | 0.4212552E-01 | 0.1329347E-02 | 0.9658281E+00 | -0.1372324E+01 | 0.8716170E-02 | -0.6900961E-02 | 0.1815209E-02 |
| 61 | 1.723995 | 0.102696 | 0.506589 | 0.1005120E-01 | 0.4127977E-01 | 0.1162356E-02 | 0.7814587E+00 | -0.1289167E+01 | 0.8224063E-02 | -0.6128184E-02 | 0.2095879E-02 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 33 | -2.319319 | 0.278492 | 1.759382 | 0.1235623E+00 | 0.4589210E+00 | 0.7470555E+00 | 0.4602764E+01 | 0.4788265E-01 | 0.1644995E+00 | -0.2142688E+00 | -0.4976929E-01 |
| 35 | -2.703830 | 1.138786 | 0.466152 | 0.1346286E+00 | 0.4895085E+00 | 0.8793404E+00 | 0.4978306E+01 | 0.7019062E-01 | 0.1831232E+00 | -0.2438693E+00 | -0.6074609E-01 |
| 38 | 0.284064 | -0.054473 | 0.129515 | 0.1113068E-01 | 0.3887904E-01 | 0.2617511E-02 | 0.9834835E+00 | 0.4532554E+00 | 0.8073043E-02 | -0.6426327E-02 | 0.1646716E-02 |
| 43 | -0.754714 | -0.143012 | 2.970038 | 0.1210617E+00 | 0.4567637E+00 | 0.7193315E+00 | 0.4469575E+01 | 0.6660597E-01 | 0.1611914E+00 | -0.2081920E+00 | -0.4700051E-01 |
| 48 | 0.733000 | -0.710551 | 2.858457 | 0.1358307E+00 | 0.4912277E+00 | 0.9000008E+00 | 0.5034930E+01 | 0.4784969E-01 | 0.1849254E+00 | -0.2470438E+00 | -0.6211842E-01 |
| 50 | 0.603666 | 0.256754 | -2.732627 | 0.1527816E+00 | 0.5819631E+00 | 0.1209329E+01 | 0.5170148E+01 | 0.9267689E-01 | 0.2223620E+00 | -0.2992332E+00 | -0.7687123E-01 |
| 53 | -2.160671 | -0.711109 | 2.836524 | 0.2175918E+00 | 0.8235030E+00 | 0.2582620E+01 | 0.6586967E+01 | 0.1576076E-01 | 0.3632666E+00 | -0.5206575E+00 | -0.1573909E+00 |
| 54 | -1.131160 | -0.932753 | -1.126785 | 0.1367397E+00 | 0.6078582E+00 | 0.1269569E+01 | 0.4114356E+01 | 0.2093310E-01 | 0.2055157E+00 | -0.2590669E+00 | -0.5355119E-01 |
| 55 | -1.071655 | -0.479561 | 1.765343 | 0.7186805E-01 | 0.2823549E+00 | 0.2329311E+00 | 0.3031872E+01 | 0.1757016E-01 | 0.8272848E-01 | -0.9486824E-01 | -0.1213976E-01 |
| 56 | -0.635288 | 1.663663 | -1.963879 | 0.1051419E+00 | 0.4032363E+00 | 0.5325573E+00 | 0.4002641E+01 | 0.4263336E-01 | 0.1344565E+00 | -0.1681039E+00 | -0.3364740E-01 |
| 58 | 0.533638 | 0.917289 | -1.624872 | 0.8340194E-01 | 0.3397074E+00 | 0.3370343E+00 | 0.3229498E+01 | 0.3406501E-01 | 0.1023298E+00 | -0.1197327E+00 | -0.1740290E-01 |
| 59 | 0.041557 | 1.775285 | 0.999872 | 0.1597595E+00 | 0.6640662E+00 | 0.1683280E+01 | 0.4881047E+01 | 0.3621960E-01 | 0.2457335E+00 | -0.3254504E+00 | -0.7971691E-01 |
| 60 | 0.995944 | 1.313956 | -0.038399 | 0.1512710E+00 | 0.6517599E+00 | 0.1551899E+01 | 0.4540655E+01 | 0.4620856E-01 | 0.2319357E+00 | -0.3009314E+00 | -0.6899570E-01 |
| 62 | 0.552352 | 1.790070 | -2.768461 | 0.1206236E+00 | 0.4475947E+00 | 0.7111908E+00 | 0.4533659E+01 | 0.1397897E+00 | 0.1591509E+00 | -0.2064031E+00 | -0.4725219E-01 |
| 63 | 1.173050 | 2.620916 | 0.633851 | 0.2213334E+00 | 0.8864613E+00 | 0.3287367E+01 | 0.6295522E+01 | 0.3484252E-02 | 0.3802742E+00 | -0.5389332E+00 | -0.1586589E+00 |
| 64 | -1.605664 | 1.816050 | 0.554370 | 0.6109320E-01 | 0.2371089E+00 | 0.1553838E+00 | 0.2754144E+01 | 0.1836095E-01 | 0.6672783E-01 | -0.7417843E-01 | -0.7450599E-02 |
| 65 | 1.690795 | -0.047462 | -1.023830 | 0.6109723E-01 | 0.2414214E+00 | 0.1606446E+00 | 0.2705244E+01 | 0.1704507E-01 | 0.6744958E-01 | -0.7454379E-01 | -0.7094214E-02 |
| 66 | -3.218309 | 1.681869 | -0.778811 | 0.2144349E+00 | 0.8182055E+00 | 0.2513119E+01 | 0.6470086E+01 | 0.1336282E-01 | 0.3569451E+00 | -0.5093388E+00 | -0.1523937E+00 |
| 67 | -0.216662 | -1.969494 | -0.863094 | 0.2034973E+00 | 0.8250948E+00 | 0.2808054E+01 | 0.5879951E+01 | 0.4407594E-01 | 0.3396623E+00 | -0.4730510E+00 | -0.1333886E+00 |
| 68 | 1.661290 | -0.027339 | 2.064627 | 0.6359926E-01 | 0.2503047E+00 | 0.1748274E+00 | 0.2789743E+01 | 0.2583148E-01 | 0.7081269E-01 | -0.7904921E-01 | -0.8236516E-02 |
| 69 | 0.476505 | -1.055276 | 1.643620 | 0.5075116E-01 | 0.2008360E+00 | 0.1046686E+00 | 0.2386977E+01 | 0.2036455E-01 | 0.5344729E-01 | -0.5668558E-01 | -0.3238291E-02 |
| 70 | -1.778329 | 2.097516 | -0.856589 | 0.1501939E+00 | 0.5567041E+00 | 0.1134913E+01 | 0.5253022E+01 | 0.3391807E-01 | 0.2146331E+00 | -0.2900902E+00 | -0.7545711E-01 |
| 71 | 1.394968 | 1.398622 | 1.309961 | 0.1975897E+00 | 0.8111301E+00 | 0.2653945E+01 | 0.5694601E+01 | 0.5322283E-01 | 0.3276493E+00 | -0.4525160E+00 | -0.1248668E+00 |
| 72 | 2.715950 | -1.758083 | -1.695497 | 0.2157429E+00 | 0.8159895E+00 | 0.2527491E+01 | 0.6553743E+01 | 0.2024105E-01 | 0.3588227E+00 | -0.5136480E+00 | -0.1548253E+00 |
| 73 | 1.351239 | -1.645297 | -1.234939 | 0.5541486E-01 | 0.2154689E+00 | 0.1254790E+00 | 0.2575960E+01 | 0.2513912E-01 | 0.5903811E-01 | -0.6420900E-01 | -0.5170890E-02 |
| 74 | -0.707629 | -1.284812 | 0.270937 | 0.1655792E+00 | 0.7122561E+00 | 0.1871140E+01 | 0.4830441E+01 | 0.6124719E-01 | 0.2620640E+00 | -0.3460639E+00 | -0.8399996E-01 |
| 75 | -0.727357 | 0.312150 | -2.099679 | 0.1252965E+00 | 0.4905962E+00 | 0.7967694E+00 | 0.4406773E+01 | 0.6297014E-02 | 0.1718471E+00 | -0.2210452E+00 | -0.4919807E-01 |
| 76 | -1.206536 | 0.920599 | 1.896590 | 0.5619976E-01 | 0.2137849E+00 | 0.1267223E+00 | 0.2657828E+01 | 0.6102167E-02 | 0.5930597E-01 | -0.6516571E-01 | -0.5859741E-02 |
| 77 | 2.356434 | -1.149842 | -0.326233 | 0.1438284E+00 | 0.5742260E+00 | 0.1101451E+01 | 0.4738105E+01 | 0.3226242E-01 | 0.2090686E+00 | -0.2745807E+00 | -0.6551212E-01 |
| 78 | 1.948995 | -1.230551 | 1.385464 | 0.1154579E+00 | 0.4667924E+00 | 0.6901980E+00 | 0.4041371E+01 | 0.1332975E-01 | 0.1564021E+00 | -0.1961061E+00 | -0.3970402E-01 |
| 79 | 2.209618 | -1.105480 | 2.906274 | 0.2171023E+00 | 0.8119580E+00 | 0.2542088E+01 | 0.6655597E+01 | 0.1937801E-01 | 0.3604957E+00 | -0.5180019E+00 | -0.1575062E+00 |
| 80 | 1.736120 | -0.662660 | -2.143192 | 0.1031345E+00 | 0.3765438E+00 | 0.4924071E+00 | 0.4150857E+01 | 0.2368044E-01 | 0.1278815E+00 | -0.1616270E+00 | -0.3374550E-01 |
| 81 | -2.783371 | 2.710023 | 0.176182 | 0.2206946E+00 | 0.7762219E+00 | 0.2513921E+01 | 0.7155063E+01 | 0.5051177E-02 | 0.3607835E+00 | -0.5275116E+00 | -0.1667280E+00 |
| 82 | 1.239873 | -2.062450 | 2.400464 | 0.2154788E+00 | 0.8225400E+00 | 0.2537976E+01 | 0.6488293E+01 | 0.1578802E-01 | 0.3594600E+00 | -0.5132851E+00 | -0.1538250E+00 |
| 83 | 3.058339 | -0.379594 | -1.434293 | 0.2174280E+00 | 0.8192679E+00 | 0.2562805E+01 | 0.6612713E+01 | 0.1583394E-01 | 0.3622773E+00 | -0.5197377E+00 | -0.1574603E+00 |
| 84 | -1.572767 | -2.189885 | -0.498653 | 0.2228954E+00 | 0.8933108E+00 | 0.3338167E+01 | 0.6320903E+01 | 0.5179394E-02 | 0.3841572E+00 | -0.5449868E+00 | -0.1608296E+00 |
| 85 | 0.948815 | 2.814877 | -3.590420 | 0.3401877E+00 | -0.1696657E+01 | 0.6264649E+01 | -0.6733126E+01 | 0.4456338E-02 | 0.1932158E+00 | -0.8105958E+00 | -0.6173801E+00 |
| 86 | -1.943109 | 0.708046 | 3.192773 | 0.2150412E+00 | 0.8208511E+00 | 0.2534669E+01 | 0.6479648E+01 | 0.2288212E-01 | 0.3584263E+00 | -0.5116398E+00 | -0.1532135E+00 |
| 87 | -0.486846 | 1.062160 | -3.395304 | 0.2208222E+00 | 0.8799521E+00 | 0.2779769E+01 | 0.6317696E+01 | 0.7220534E-03 | 0.3782949E+00 | -0.5366018E+00 | -0.1583069E+00 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 45 | 0.219681 | 0.422204 | 1.767542 | 0.8952794E-02 | 0.3295881E-01 | 0.4493897E-03 | 0.8070602E+00 | -0.7472210E+00 | 0.6601458E-02 | -0.4963213E-02 | 0.1638245E-02 |
| 46 | 0.820262 | -0.719305 | -0.003829 | 0.7487441E-02 | 0.2718636E-01 | 0.3640228E-03 | 0.7263585E+00 | -0.6910767E+00 | 0.5353854E-02 | -0.3911118E-02 | 0.1442737E-02 |
| 47 | 1.007326 | -0.215038 | 0.555660 | 0.7449626E-02 | 0.2732610E-01 | 0.3418062E-03 | 0.7165718E+00 | -0.7078470E+00 | 0.5370229E-02 | -0.3908934E-02 | 0.1461295E-02 |
| 52 | -0.772746 | 0.538250 | -0.146853 | 0.5190669E-02 | 0.1799887E-01 | 0.1444330E-03 | 0.5957627E+00 | -0.3910382E+00 | 0.3446606E-02 | -0.2393494E-02 | 0.1053112E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 50 | 1 | 2 | 1.896945 | 1.897507 | 23 |
| 2 | 56 | 1 | 10 | 2.044866 | 2.045497 | 25 |
| 3 | 62 | 1 | 15 | 2.000527 | 2.001370 | 23 |
| 4 | 87 | 1 | 16 | 1.746531 | 1.746609 | 21 |
| 5 | 58 | 1 | 23 | 2.143291 | 2.143719 | 25 |
| 6 | 75 | 1 | 26 | 1.974002 | 1.974693 | 23 |
| 7 | 80 | 2 | 3 | 2.058494 | 2.058989 | 25 |
| 8 | 77 | 3 | 4 | 1.907149 | 1.907786 | 26 |
| 9 | 83 | 3 | 13 | 1.754420 | 1.754443 | 21 |
| 10 | 72 | 3 | 14 | 1.757418 | 1.757454 | 23 |
| 11 | 65 | 3 | 23 | 2.272082 | 2.272487 | 26 |
| 12 | 73 | 3 | 30 | 2.312533 | 2.313841 | 27 |
| 13 | 78 | 4 | 5 | 1.993665 | 1.994366 | 23 |
| 14 | 48 | 5 | 6 | 1.946349 | 1.946962 | 23 |
| 15 | 82 | 5 | 11 | 1.757723 | 1.757758 | 21 |
| 16 | 79 | 5 | 12 | 1.754880 | 1.754920 | 25 |
| 17 | 68 | 5 | 22 | 2.253971 | 2.255097 | 27 |
| 18 | 69 | 5 | 29 | 2.347125 | 2.347611 | 27 |
| 19 | 43 | 6 | 7 | 1.989095 | 1.989952 | 27 |
| 20 | 33 | 7 | 8 | 1.982778 | 1.983645 | 23 |
| 21 | 86 | 7 | 19 | 1.758341 | 1.758399 | 21 |
| 22 | 53 | 7 | 20 | 1.753766 | 1.753797 | 21 |
| 23 | 76 | 7 | 21 | 2.312724 | 2.313572 | 27 |
| 24 | 55 | 7 | 29 | 2.203483 | 2.204081 | 25 |
| 25 | 35 | 8 | 9 | 1.949268 | 1.949916 | 23 |
| 26 | 70 | 9 | 10 | 1.902053 | 1.902777 | 25 |
| 27 | 81 | 9 | 17 | 1.749901 | 1.749954 | 21 |
| 28 | 66 | 9 | 18 | 1.759272 | 1.759317 | 23 |
| 29 | 64 | 9 | 21 | 2.274949 | 2.275590 | 27 |
| 30 | 85 | 15 | 31 | 0.978138 | 0.978280 | 17 |
| 31 | 59 | 21 | 25 | 1.780816 | 1.780932 | 21 |
| 32 | 71 | 22 | 25 | 1.701790 | 1.701936 | 21 |
| 33 | 60 | 23 | 25 | 1.795567 | 1.795634 | 21 |
| 34 | 38 | 23 | 29 | 3.000434 | 3.002229 | 33 |
| 35 | 63 | 24 | 25 | 1.661597 | 1.661636 | 21 |
| 36 | 54 | 26 | 28 | 1.829229 | 1.829517 | 21 |
| 37 | 84 | 27 | 28 | 1.659009 | 1.659071 | 21 |
| 38 | 74 | 28 | 29 | 1.762227 | 1.762311 | 21 |
| 39 | 67 | 28 | 30 | 1.692524 | 1.692651 | 21 |
Timing
| Factor | |
|---|---|
| Cpu | 8283.39 |
| System | 786.16 |
| Elapsed | 9370.96 |
Report data
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