GENERAL INFO
| Title: | /Nb Nb08O25-5H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115240 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H5Nb8O25 |
| 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 | 0.32 |
| System | 0.04 |
| Elapsed | 0.38 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.73 |
| System | 0.04 |
| Elapsed | 0.80 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.44 |
| System | 0.01 |
| Elapsed | 0.48 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -197.0020 | eV |
| Kinetic Energy | 295.1962 | eV |
| Coulomb (Steric+OrbInt) Energy | -131.9602 | eV |
| XC Energy | -254.3975 | eV |
| Solvation | -33.7405 | eV |
| Total Bonding Energy | -321.9040 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000044876 |
| Orthogonalized Fragments: | 0.00026053132873 |
| SCF: | 0.00011494489399 |
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 |
|---|---|---|---|
| 136.29338164 | 65.92293698 | 11.02126229 | 151.79982780 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -640.29543755 | -393.90911839 | -100.24533357 | 217.31836540 | -17.34719666 | 422.97707215 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 3.533131 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 46.993 | 38.653 | 157.260 | 242.906 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 106.921 | 108.699 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 150.581 | 156.543 | |
| G (kJ.mol-1 // kcal.mol-1) | -30904.7 // -7386.4 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | -6.645940 | -1.536520 | -3.016639 |
| O | -8.023110 | -0.107734 | -0.908218 |
| O | -4.521561 | -2.335705 | 1.297441 |
| O | -2.935523 | -3.919312 | -0.576421 |
| O | -8.121154 | -1.121414 | 1.654806 |
| O | -5.730669 | 1.134118 | -2.224037 |
| O | 0.159709 | -2.812450 | -1.528759 |
| O | -3.115399 | -0.212601 | 2.396884 |
| O | -0.582365 | -5.646009 | -1.025447 |
| O | -7.770911 | -4.046226 | -4.196834 |
| O | -1.642984 | -1.537310 | 0.074349 |
| O | -7.815170 | -4.995824 | -1.375040 |
| O | -5.596130 | -0.001476 | 0.709727 |
| O | -4.363461 | -1.368929 | -1.142293 |
| O | -8.177243 | -6.254880 | 1.282904 |
| O | -9.028610 | -2.527978 | -1.932184 |
| O | -6.921721 | -3.658947 | 2.420105 |
| O | -9.169669 | -3.531096 | 0.702650 |
| O | -6.033202 | -1.055910 | 3.611540 |
| O | -2.996120 | 1.063496 | -0.149257 |
| O | -10.696371 | -1.043820 | 0.063588 |
| O | -0.183666 | -3.854020 | 1.245530 |
| O | -5.580408 | -4.934952 | 0.416160 |
| O | -6.708608 | -2.536177 | -0.278080 |
| O | -5.393788 | -3.882473 | -2.262353 |
| Nb | -0.897257 | -3.757029 | -0.401704 |
| Nb | -7.380955 | -3.412943 | -2.575305 |
| Nb | -3.367415 | -0.553031 | 0.443250 |
| Nb | -6.321328 | -1.689400 | 1.981432 |
| Nb | -6.214072 | -0.429757 | -1.520514 |
| Nb | -4.775643 | -3.460824 | -0.494050 |
| Nb | -7.631179 | -4.730615 | 0.532075 |
| Nb | -9.037998 | -1.684529 | -0.115892 |
| H | -0.986270 | -1.051619 | -0.464989 |
| H | -2.763443 | 0.687149 | 2.547789 |
| H | -0.525639 | -5.725296 | -1.997128 |
| H | -5.837365 | 0.894494 | 1.017630 |
| H | -7.685821 | -3.620069 | 3.031393 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 38 |
| 3,+1 | 18 |
| 3,+3 | 3 |
| 3,-1 | 52 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -6.645940 | -1.536520 | -3.016639 | 0.3190132E+03 |
| 2 | -8.023110 | -0.107734 | -0.908218 | 0.3189972E+03 |
| 3 | -4.521561 | -2.335705 | 1.297441 | 0.3189210E+03 |
| 4 | -2.935523 | -3.919312 | -0.576421 | 0.3189512E+03 |
| 5 | -8.121154 | -1.121414 | 1.654806 | 0.3190242E+03 |
| 6 | -5.730669 | 1.134118 | -2.224037 | 0.3192631E+03 |
| 7 | 0.159709 | -2.812450 | -1.528759 | 0.3191866E+03 |
| 8 | -3.115399 | -0.212601 | 2.396884 | 0.3187992E+03 |
| 9 | -0.582365 | -5.646009 | -1.025447 | 0.3186992E+03 |
| 10 | -7.770911 | -4.046226 | -4.196834 | 0.3192491E+03 |
| 11 | -1.642984 | -1.537310 | 0.074349 | 0.3186477E+03 |
| 12 | -7.815170 | -4.995824 | -1.375040 | 0.3190057E+03 |
| 13 | -5.596130 | -0.001476 | 0.709727 | 0.3185555E+03 |
| 14 | -4.363461 | -1.368929 | -1.142293 | 0.3188943E+03 |
| 15 | -8.177243 | -6.254880 | 1.282904 | 0.3192502E+03 |
| 16 | -9.028610 | -2.527978 | -1.932184 | 0.3189943E+03 |
| 17 | -6.921721 | -3.658947 | 2.420105 | 0.3186677E+03 |
| 18 | -9.169669 | -3.531096 | 0.702650 | 0.3189921E+03 |
| 19 | -6.033202 | -1.055910 | 3.611540 | 0.3193013E+03 |
| 20 | -2.996120 | 1.063496 | -0.149257 | 0.3193561E+03 |
| 21 | -10.696371 | -1.043820 | 0.063588 | 0.3192371E+03 |
| 22 | -0.183666 | -3.854020 | 1.245530 | 0.3192130E+03 |
| 23 | -5.580408 | -4.934952 | 0.416160 | 0.3190337E+03 |
| 24 | -6.708608 | -2.536177 | -0.278080 | 0.3188494E+03 |
| 25 | -5.393788 | -3.882473 | -2.262353 | 0.3190312E+03 |
| 26 | -0.897257 | -3.757029 | -0.401704 | 0.1107176E+06 |
| 27 | -7.380955 | -3.412943 | -2.575305 | 0.1107180E+06 |
| 28 | -3.367415 | -0.553031 | 0.443250 | 0.1107179E+06 |
| 29 | -6.321328 | -1.689400 | 1.981432 | 0.1107177E+06 |
| 30 | -6.214072 | -0.429757 | -1.520514 | 0.1107179E+06 |
| 31 | -4.775643 | -3.460824 | -0.494050 | 0.1107181E+06 |
| 32 | -7.631179 | -4.730615 | 0.532075 | 0.1107179E+06 |
| 33 | -9.037998 | -1.684529 | -0.115892 | 0.1107180E+06 |
| 34 | -0.986270 | -1.051619 | -0.464989 | 0.4658286E+00 |
| 35 | -2.763443 | 0.687149 | 2.547789 | 0.4723919E+00 |
| 36 | -0.525639 | -5.725296 | -1.997128 | 0.4754163E+00 |
| 37 | -5.837365 | 0.894494 | 1.017630 | 0.4702765E+00 |
| 38 | -7.685821 | -3.620069 | 3.031393 | 0.4694261E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 39 | -7.957254 | -2.980015 | 0.158539 | 0.2140044E-01 | 0.6896091E-01 | 0.6416691E-02 | 0.1648344E+01 | -0.3917236E+01 | 0.1622979E-01 | -0.1521935E-01 | 0.1010438E-02 |
| 41 | -7.839704 | -2.548058 | -1.109862 | 0.2090382E-01 | 0.6649457E-01 | 0.6022853E-02 | 0.1643878E+01 | -0.4271539E+01 | 0.1563697E-01 | -0.1465030E-01 | 0.9866736E-03 |
| 42 | -7.720704 | -1.574233 | -1.703812 | 0.1144551E-01 | 0.4021654E-01 | 0.9042781E-03 | 0.9960173E+00 | -0.1101143E+01 | 0.8371772E-02 | -0.6689409E-02 | 0.1682363E-02 |
| 44 | -7.578148 | -1.852227 | 0.552045 | 0.2224167E-01 | 0.7501671E-01 | 0.6848290E-02 | 0.1615850E+01 | -0.2542139E+01 | 0.1755344E-01 | -0.1635270E-01 | 0.1200737E-02 |
| 45 | -5.175770 | -0.572609 | -0.384409 | 0.2624428E-01 | 0.9737304E-01 | 0.1216505E-01 | 0.1640208E+01 | -0.2847583E+01 | 0.2288351E-01 | -0.2142376E-01 | 0.1459753E-02 |
| 46 | -6.201690 | -1.172090 | 0.099053 | 0.1504958E-01 | 0.5040098E-01 | 0.3151175E-02 | 0.1254242E+01 | -0.2986057E+01 | 0.1103412E-01 | -0.9467999E-02 | 0.1566123E-02 |
| 47 | -6.945806 | -3.229722 | 1.016100 | 0.1671214E-01 | 0.5296848E-01 | 0.3369313E-02 | 0.1421180E+01 | -0.2499599E+01 | 0.1196465E-01 | -0.1068719E-01 | 0.1277467E-02 |
| 49 | -7.446910 | -1.392540 | -0.588331 | 0.2138144E-01 | 0.6909464E-01 | 0.6258139E-02 | 0.1642721E+01 | -0.3340003E+01 | 0.1624507E-01 | -0.1521648E-01 | 0.1028587E-02 |
| 53 | -4.753197 | -1.011208 | 0.935035 | 0.2422699E-01 | 0.8861317E-01 | 0.8630834E-02 | 0.1577420E+01 | -0.2021866E+01 | 0.2059304E-01 | -0.1903278E-01 | 0.1560257E-02 |
| 54 | -7.260693 | -3.706005 | -0.905518 | 0.2003599E-01 | 0.6084580E-01 | 0.4611598E-02 | 0.1673917E+01 | -0.2772327E+01 | 0.1438475E-01 | -0.1355805E-01 | 0.8266984E-03 |
| 63 | -4.372927 | -1.852924 | 0.085974 | 0.2972297E-01 | 0.1022583E+00 | 0.1580768E-01 | 0.1921918E+01 | -0.1176624E+02 | 0.2523188E-01 | -0.2489920E-01 | 0.3326883E-03 |
| 70 | -6.481055 | -3.852704 | 0.107760 | 0.2523134E-01 | 0.8317543E-01 | 0.6840105E-02 | 0.1798258E+01 | -0.1740975E+01 | 0.2009469E-01 | -0.1939553E-01 | 0.6991660E-03 |
| 71 | -6.751459 | -2.150776 | -1.665431 | 0.1983029E-01 | 0.6014979E-01 | 0.4389445E-02 | 0.1664411E+01 | -0.2511419E+01 | 0.1419638E-01 | -0.1335531E-01 | 0.8410661E-03 |
| 73 | -3.062254 | -2.278507 | -0.330924 | 0.8456744E-02 | 0.3082371E-01 | 0.6289052E-03 | 0.7847541E+00 | -0.1252353E+01 | 0.6145160E-02 | -0.4584395E-02 | 0.1560766E-02 |
| 81 | -6.391844 | -3.211099 | -1.455237 | 0.2442679E-01 | 0.8242989E-01 | 0.6532204E-02 | 0.1719119E+01 | -0.1699616E+01 | 0.1964276E-01 | -0.1867805E-01 | 0.9647094E-03 |
| 82 | -8.351828 | -3.500323 | -0.779028 | 0.1127615E-01 | 0.3960799E-01 | 0.8371138E-03 | 0.9865032E+00 | -0.1059969E+01 | 0.8229391E-02 | -0.6556784E-02 | 0.1672607E-02 |
| 86 | -5.770644 | -2.353209 | 0.685740 | 0.2623347E-01 | 0.8941466E-01 | 0.9500665E-02 | 0.1784969E+01 | -0.2309813E+01 | 0.2155254E-01 | -0.2075142E-01 | 0.8011226E-03 |
| 90 | -5.690301 | -1.753884 | -0.829467 | 0.2276447E-01 | 0.7577804E-01 | 0.6675738E-02 | 0.1662771E+01 | -0.2219185E+01 | 0.1787974E-01 | -0.1681496E-01 | 0.1064774E-02 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 40 | -7.653124 | -1.645312 | -1.610361 | 0.1142385E-01 | 0.3868633E-01 | 0.6871335E-03 | 0.1032150E+01 | -0.8625358E+00 | 0.8111476E-02 | -0.6551369E-02 | 0.1560107E-02 |
| 78 | -8.283880 | -3.461014 | -0.761636 | 0.1127168E-01 | 0.3867639E-01 | 0.7095374E-03 | 0.1009598E+01 | -0.9281622E+00 | 0.8073048E-02 | -0.6476999E-02 | 0.1596050E-02 |
| 101 | -5.483868 | -1.447555 | 0.138988 | 0.1092284E-01 | 0.4470403E-01 | 0.7101167E-03 | 0.8288815E+00 | -0.2296959E+00 | 0.8994602E-02 | -0.6813197E-02 | 0.2181405E-02 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 43 | -7.835839 | -2.126672 | -0.203392 | 0.3815711E-01 | 0.1545483E+00 | 0.5468040E-01 | 0.1928300E+01 | 0.7149715E-03 | 0.3817537E-01 | -0.3771366E-01 | 0.4617117E-03 |
| 48 | -1.964019 | -3.837984 | -0.491039 | 0.9934422E-01 | 0.4233146E+00 | 0.5234390E+00 | 0.3468867E+01 | 0.7314579E-01 | 0.1317367E+00 | -0.1576447E+00 | -0.2590803E-01 |
| 50 | -7.269784 | -1.394212 | 1.795064 | 0.1446964E+00 | 0.5741219E+00 | 0.1109683E+01 | 0.4786728E+01 | 0.4487907E-01 | 0.2101938E+00 | -0.2768572E+00 | -0.6666338E-01 |
| 51 | -1.287763 | -2.617189 | -0.157635 | 0.4383655E-01 | 0.1849738E+00 | 0.8612256E-01 | 0.2030315E+01 | 0.3041002E-01 | 0.4647710E-01 | -0.4671075E-01 | -0.2336479E-03 |
| 52 | -5.251005 | -0.917268 | -1.312907 | 0.8995901E-01 | 0.3578537E+00 | 0.3914938E+00 | 0.3477886E+01 | 0.2713028E-01 | 0.1114996E+00 | -0.1335357E+00 | -0.2203613E-01 |
| 55 | -8.547769 | -1.394636 | 0.804801 | 0.9853678E-01 | 0.3882780E+00 | 0.4834023E+00 | 0.3730792E+01 | 0.4838222E-01 | 0.1250707E+00 | -0.1530719E+00 | -0.2800118E-01 |
| 56 | -8.494194 | -0.866485 | -0.531394 | 0.1071321E+00 | 0.4270037E+00 | 0.5835512E+00 | 0.3899845E+01 | 0.2537930E-01 | 0.1405526E+00 | -0.1743543E+00 | -0.3380170E-01 |
| 57 | -5.957602 | -0.804303 | 1.339859 | 0.6600185E-01 | 0.2672467E+00 | 0.2083475E+00 | 0.2779464E+01 | 0.5764813E-01 | 0.7549123E-01 | -0.8417077E-01 | -0.8679546E-02 |
| 58 | -6.519201 | -2.130149 | 0.815037 | 0.4339090E-01 | 0.1701097E+00 | 0.7127562E-01 | 0.2170444E+01 | 0.5404789E-01 | 0.4373551E-01 | -0.4494360E-01 | -0.1208089E-02 |
| 59 | -5.905901 | -0.188363 | -0.376570 | 0.4959615E-01 | 0.2046030E+00 | 0.1106910E+00 | 0.2254833E+01 | 0.4757465E-01 | 0.5332324E-01 | -0.5549573E-01 | -0.2172484E-02 |
| 60 | -7.034433 | -2.965206 | -1.394911 | 0.3484753E-01 | 0.1328602E+00 | 0.3988649E-01 | 0.1928286E+01 | 0.3739890E-01 | 0.3281806E-01 | -0.3242106E-01 | 0.3969955E-03 |
| 61 | -5.957523 | 0.400714 | -1.893638 | 0.2036506E+00 | 0.7474944E+00 | 0.2159486E+01 | 0.6498525E+01 | 0.5824797E-02 | 0.3269829E+00 | -0.4670921E+00 | -0.1401093E+00 |
| 62 | -3.967649 | -1.481945 | 0.886262 | 0.6056436E-01 | 0.2387609E+00 | 0.1577321E+00 | 0.2695743E+01 | 0.1837176E-01 | 0.6661173E-01 | -0.7353325E-01 | -0.6921513E-02 |
| 64 | -6.442885 | -1.022260 | -2.301559 | 0.1460833E+00 | 0.5679495E+00 | 0.1116267E+01 | 0.4916291E+01 | 0.3325049E-01 | 0.2110001E+00 | -0.2800129E+00 | -0.6901275E-01 |
| 65 | -7.165590 | -0.271257 | -1.189907 | 0.1371905E+00 | 0.5335128E+00 | 0.9718541E+00 | 0.4713482E+01 | 0.2734759E-01 | 0.1936981E+00 | -0.2540180E+00 | -0.6031989E-01 |
| 66 | -5.781071 | -2.976355 | -0.382061 | 0.8369063E-01 | 0.3265486E+00 | 0.3222999E+00 | 0.3379041E+01 | 0.2502181E-02 | 0.1004006E+00 | -0.1191641E+00 | -0.1876349E-01 |
| 67 | -3.800666 | -3.692563 | -0.534482 | 0.1459771E+00 | 0.6251258E+00 | 0.1217260E+01 | 0.4461218E+01 | 0.7064727E-02 | 0.2203886E+00 | -0.2844957E+00 | -0.6410713E-01 |
| 68 | -0.337173 | -3.252480 | -0.998726 | 0.1904177E+00 | 0.6815851E+00 | 0.1830343E+01 | 0.6371946E+01 | 0.1084602E-01 | 0.2945568E+00 | -0.4187174E+00 | -0.1241606E+00 |
| 69 | -0.517571 | -3.806760 | 0.472988 | 0.1962818E+00 | 0.6989862E+00 | 0.1943793E+01 | 0.6535487E+01 | 0.1811199E-01 | 0.3068400E+00 | -0.4389335E+00 | -0.1320935E+00 |
| 72 | -6.467750 | -1.517307 | -0.883355 | 0.3873436E-01 | 0.1490409E+00 | 0.5333183E-01 | 0.2050226E+01 | 0.2668358E-01 | 0.3757213E-01 | -0.3788403E-01 | -0.3119047E-03 |
| 74 | -9.092998 | -2.654127 | 0.311167 | 0.1103487E+00 | 0.4395551E+00 | 0.6213152E+00 | 0.3979959E+01 | 0.1515912E-01 | 0.1461513E+00 | -0.1824138E+00 | -0.3626254E-01 |
| 75 | -3.898117 | -0.980282 | -0.381355 | 0.1080786E+00 | 0.4140441E+00 | 0.5695969E+00 | 0.4081307E+01 | 0.9833837E-02 | 0.1394174E+00 | -0.1753237E+00 | -0.3590636E-01 |
| 76 | -4.506101 | -0.245766 | 0.594519 | 0.5501585E-01 | 0.2236862E+00 | 0.1379851E+00 | 0.2451623E+01 | 0.4665626E-01 | 0.6013079E-01 | -0.6434004E-01 | -0.4209244E-02 |
| 77 | -3.230093 | -0.353896 | 1.461927 | 0.1194949E+00 | 0.4599422E+00 | 0.7299943E+00 | 0.4343357E+01 | 0.1332374E+00 | 0.1598942E+00 | -0.2048029E+00 | -0.4490870E-01 |
| 79 | -0.539315 | -5.704139 | -1.772151 | 0.3377435E+00 | -0.1655351E+01 | 0.6214007E+01 | -0.6818699E+01 | 0.1292221E-02 | 0.1944140E+00 | -0.8026657E+00 | -0.6082517E+00 |
| 80 | -0.735091 | -4.734197 | -0.754198 | 0.1128915E+00 | 0.4463627E+00 | 0.6569480E+00 | 0.4070935E+01 | 0.9252358E-01 | 0.1501068E+00 | -0.1886230E+00 | -0.3851618E-01 |
| 83 | -7.152242 | -3.605205 | 0.110657 | 0.3751111E-01 | 0.1431133E+00 | 0.4798866E-01 | 0.2023949E+01 | 0.5768789E-01 | 0.3592114E-01 | -0.3606395E-01 | -0.1428113E-03 |
| 84 | -8.432196 | -4.089024 | 0.619350 | 0.1303339E+00 | 0.5077328E+00 | 0.8702051E+00 | 0.4547161E+01 | 0.1505688E-01 | 0.1808197E+00 | -0.2347063E+00 | -0.5388654E-01 |
| 85 | -6.649108 | -2.705923 | 2.213013 | 0.9159654E-01 | 0.3545298E+00 | 0.4129925E+00 | 0.3617641E+01 | 0.9004923E-01 | 0.1125284E+00 | -0.1364243E+00 | -0.2389592E-01 |
| 87 | -6.994874 | -2.428426 | -2.791300 | 0.9995252E-01 | 0.4000282E+00 | 0.5017921E+00 | 0.3708334E+01 | 0.3351058E-01 | 0.1284813E+00 | -0.1569555E+00 | -0.2847423E-01 |
| 88 | -3.174584 | 0.308445 | 0.129473 | 0.2142374E+00 | 0.8015063E+00 | 0.2471974E+01 | 0.6594750E+01 | 0.6388555E-02 | 0.3538233E+00 | -0.5072699E+00 | -0.1534467E+00 |
| 89 | -8.240202 | -2.944206 | -2.226228 | 0.1240572E+00 | 0.4865807E+00 | 0.7881404E+00 | 0.4370137E+01 | 0.2471932E-02 | 0.1696978E+00 | -0.2177504E+00 | -0.4805261E-01 |
| 91 | -2.463572 | -1.055600 | 0.236021 | 0.1109467E+00 | 0.4430249E+00 | 0.6470989E+00 | 0.3984519E+01 | 0.9336557E-01 | 0.1473892E+00 | -0.1840222E+00 | -0.3663297E-01 |
| 92 | -7.921171 | -5.539398 | 0.930975 | 0.2022035E+00 | 0.7393984E+00 | 0.2120354E+01 | 0.6492059E+01 | 0.2096821E-02 | 0.3232421E+00 | -0.4616347E+00 | -0.1383925E+00 |
| 93 | -5.381844 | -2.026360 | 1.613044 | 0.1101841E+00 | 0.4348357E+00 | 0.6033062E+00 | 0.4013160E+01 | 0.2189764E-01 | 0.1451837E+00 | -0.1816584E+00 | -0.3647474E-01 |
| 94 | -7.722664 | -4.859273 | -0.473634 | 0.1376849E+00 | 0.5398914E+00 | 0.9904325E+00 | 0.4685800E+01 | 0.1996371E-01 | 0.1953912E+00 | -0.2558096E+00 | -0.6041835E-01 |
| 95 | -6.557490 | -4.827623 | 0.468595 | 0.9968621E-01 | 0.3994748E+00 | 0.4952222E+00 | 0.3696995E+01 | 0.2373575E-01 | 0.1281148E+00 | -0.1563609E+00 | -0.2824612E-01 |
| 96 | -7.604087 | -4.234610 | -1.934868 | 0.1073761E+00 | 0.4314227E+00 | 0.5888638E+00 | 0.3874566E+01 | 0.1844793E-01 | 0.1415528E+00 | -0.1752499E+00 | -0.3369711E-01 |
| 97 | -7.282561 | -4.172885 | 1.508857 | 0.5912462E-01 | 0.2367461E+00 | 0.1596214E+00 | 0.2611825E+01 | 0.6589882E-01 | 0.6522184E-01 | -0.7125714E-01 | -0.6035305E-02 |
| 98 | -4.649257 | -2.867847 | 0.435779 | 0.8786160E-01 | 0.3384076E+00 | 0.3597543E+00 | 0.3535939E+01 | 0.5580164E-02 | 0.1062591E+00 | -0.1279164E+00 | -0.2165724E-01 |
| 99 | -4.562903 | -2.375003 | -0.824590 | 0.6899462E-01 | 0.2698226E+00 | 0.2126558E+00 | 0.2964104E+01 | 0.5222940E-02 | 0.7829470E-01 | -0.8913375E-01 | -0.1083905E-01 |
| 100 | -6.342292 | -3.655506 | -2.402809 | 0.9954940E-01 | 0.3958236E+00 | 0.4918709E+00 | 0.3722568E+01 | 0.3327510E-01 | 0.1273656E+00 | -0.1557753E+00 | -0.2840970E-01 |
| 102 | -9.917807 | -1.344524 | -0.020462 | 0.2010882E+00 | 0.7334896E+00 | 0.2091407E+01 | 0.6484305E+01 | 0.1563407E-03 | 0.3204220E+00 | -0.4574717E+00 | -0.1370496E+00 |
| 103 | -9.019797 | -2.130223 | -1.067032 | 0.1163496E+00 | 0.4627079E+00 | 0.6951858E+00 | 0.4129664E+01 | 0.8531208E-02 | 0.1567358E+00 | -0.1977946E+00 | -0.4105884E-01 |
| 104 | -7.588119 | -3.748987 | -3.436004 | 0.2027625E+00 | 0.7350573E+00 | 0.2118946E+01 | 0.6560514E+01 | 0.1058636E-02 | 0.3234410E+00 | -0.4631176E+00 | -0.1396766E+00 |
| 105 | -7.511743 | -3.626784 | 2.890159 | 0.3367586E+00 | -0.1701604E+01 | 0.6257841E+01 | -0.6601143E+01 | 0.3772412E-02 | 0.1844215E+00 | -0.7942438E+00 | -0.6098224E+00 |
| 106 | -1.136411 | -1.159461 | -0.343135 | 0.3356633E+00 | -0.1733178E+01 | 0.6402877E+01 | -0.6445796E+01 | 0.5965307E-02 | 0.1766250E+00 | -0.7865443E+00 | -0.6099194E+00 |
| 107 | -5.782731 | 0.691073 | 0.947975 | 0.3373388E+00 | -0.1742849E+01 | 0.6504961E+01 | -0.6463440E+01 | 0.1813766E-02 | 0.1788919E+00 | -0.7934962E+00 | -0.6146043E+00 |
| 108 | -5.210045 | -4.231466 | -0.013009 | 0.1472489E+00 | 0.5693076E+00 | 0.1132166E+01 | 0.4969961E+01 | 0.3570149E-01 | 0.2127778E+00 | -0.2832287E+00 | -0.7045090E-01 |
| 109 | -6.168576 | -1.352718 | 2.847278 | 0.2084466E+00 | 0.7707217E+00 | 0.2287604E+01 | 0.6551998E+01 | 0.1075592E-01 | 0.3388606E+00 | -0.4850407E+00 | -0.1461802E+00 |
| 110 | -5.111455 | -3.674689 | -1.424654 | 0.1437369E+00 | 0.5610245E+00 | 0.1080376E+01 | 0.4844458E+01 | 0.3748906E-01 | 0.2067482E+00 | -0.2732403E+00 | -0.6649210E-01 |
| 111 | -2.844590 | 0.480039 | 2.509712 | 0.3378506E+00 | -0.1677225E+01 | 0.6204142E+01 | -0.6733329E+01 | 0.4356480E-02 | 0.1910169E+00 | -0.8013400E+00 | -0.6103231E+00 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 87 | 1 | 4 | 2.063004 | 2.063434 | 25 |
| 2 | 64 | 1 | 20 | 1.910451 | 1.910646 | 23 |
| 3 | 48 | 2 | 6 | 2.052167 | 2.052254 | 24 |
| 4 | 68 | 2 | 9 | 1.810983 | 1.811047 | 23 |
| 5 | 80 | 2 | 11 | 2.014064 | 2.015118 | 23 |
| 6 | 51 | 2 | 13 | 2.389537 | 2.389891 | 27 |
| 7 | 69 | 2 | 31 | 1.797776 | 1.797879 | 23 |
| 8 | 65 | 3 | 20 | 1.936807 | 1.937144 | 23 |
| 9 | 56 | 3 | 35 | 2.035696 | 2.036112 | 24 |
| 10 | 104 | 4 | 12 | 1.783948 | 1.783952 | 21 |
| 11 | 96 | 4 | 14 | 2.033395 | 2.033768 | 24 |
| 12 | 89 | 4 | 21 | 1.977759 | 1.978100 | 23 |
| 13 | 60 | 4 | 34 | 2.549120 | 2.549153 | 29 |
| 14 | 100 | 4 | 36 | 2.065728 | 2.066081 | 25 |
| 15 | 62 | 5 | 16 | 2.289022 | 2.289620 | 27 |
| 16 | 93 | 5 | 17 | 2.030939 | 2.031323 | 24 |
| 17 | 98 | 5 | 26 | 2.130702 | 2.131164 | 25 |
| 18 | 67 | 6 | 26 | 1.898167 | 1.898384 | 23 |
| 19 | 50 | 7 | 17 | 1.915376 | 1.915781 | 23 |
| 20 | 55 | 7 | 35 | 2.071974 | 2.072376 | 25 |
| 21 | 61 | 8 | 20 | 1.781664 | 1.781687 | 21 |
| 22 | 77 | 10 | 16 | 1.999023 | 2.000024 | 23 |
| 23 | 111 | 10 | 23 | 0.977852 | 0.977977 | 16 |
| 24 | 79 | 11 | 29 | 0.976559 | 0.976660 | 17 |
| 25 | 91 | 13 | 16 | 2.019543 | 2.020019 | 23 |
| 26 | 106 | 13 | 22 | 0.978802 | 0.978923 | 18 |
| 27 | 94 | 14 | 33 | 1.934238 | 1.934459 | 23 |
| 28 | 76 | 15 | 16 | 2.311361 | 2.312632 | 27 |
| 29 | 57 | 15 | 17 | 2.234330 | 2.235100 | 25 |
| 30 | 59 | 15 | 20 | 2.353562 | 2.354646 | 27 |
| 31 | 107 | 15 | 37 | 0.977630 | 0.977638 | 16 |
| 32 | 75 | 16 | 18 | 2.042484 | 2.042842 | 24 |
| 33 | 88 | 16 | 28 | 1.761274 | 1.761409 | 21 |
| 34 | 85 | 17 | 24 | 2.105237 | 2.105686 | 25 |
| 35 | 109 | 17 | 27 | 1.772450 | 1.772461 | 21 |
| 36 | 58 | 17 | 34 | 2.443852 | 2.443875 | 27 |
| 37 | 52 | 18 | 20 | 2.109469 | 2.109887 | 25 |
| 38 | 99 | 18 | 26 | 2.228483 | 2.228890 | 25 |
| 39 | 92 | 19 | 33 | 1.784745 | 1.784758 | 21 |
| 40 | 72 | 20 | 34 | 2.495038 | 2.495103 | 29 |
| 41 | 103 | 21 | 35 | 2.002601 | 2.002973 | 23 |
| 42 | 97 | 24 | 33 | 2.283957 | 2.284670 | 27 |
| 43 | 105 | 24 | 38 | 0.979303 | 0.979393 | 16 |
| 44 | 84 | 25 | 33 | 1.958288 | 1.958644 | 23 |
| 45 | 74 | 25 | 35 | 2.024144 | 2.024533 | 24 |
| 46 | 108 | 26 | 32 | 1.910284 | 1.910496 | 23 |
| 47 | 66 | 26 | 34 | 2.153595 | 2.153682 | 25 |
| 48 | 110 | 26 | 36 | 1.920101 | 1.920404 | 23 |
| 49 | 102 | 30 | 35 | 1.786875 | 1.786875 | 20 |
| 50 | 95 | 32 | 33 | 2.064183 | 2.064584 | 25 |
| 51 | 83 | 33 | 34 | 2.514567 | 2.514670 | 29 |
| 52 | 43 | 34 | 35 | 2.485491 | 2.485516 | 29 |
Timing
| Factor | |
|---|---|
| Cpu | 5361.73 |
| System | 388.20 |
| Elapsed | 5900.97 |
Report data
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