GENERAL INFO
| Title: | /PMoW P01Mo04W07O39-1H-iso-2419273 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115119 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HMo4O39PW7 |
| 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 | 0.36 |
| System | 0.01 |
| Elapsed | 0.41 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.76 |
| System | 0.01 |
| Elapsed | 0.81 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.59 |
| System | 0.04 |
| Elapsed | 0.67 |
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
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.33 |
| System | 0.04 |
| Elapsed | 1.41 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -365.6251 | eV |
| Kinetic Energy | 401.2460 | eV |
| Coulomb (Steric+OrbInt) Energy | -63.4934 | eV |
| XC Energy | -382.0804 | eV |
| Solvation | -42.8555 | eV |
| Total Bonding Energy | -452.8084 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000072551 |
| Orthogonalized Fragments: | 0.00042467591586 |
| SCF: | 0.00028334096324 |
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 |
|---|---|---|---|
| 0.12829993 | -0.46118541 | 2.81871958 | 2.85907903 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -16.80017685 | 7.73824340 | 0.59815411 | 14.37482789 | 6.01321575 | 2.42534896 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 3.946322 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 49.109 | 41.344 | 222.856 | 313.309 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 127.038 | 128.815 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 213.098 | 219.059 | |
| G (kJ.mol-1 // kcal.mol-1) | -43538.8 // -10406 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| W | 0.075529 | -2.547800 | 2.562423 |
| W | 2.393842 | -2.643821 | -0.014160 |
| W | 2.588800 | 2.536435 | -0.136098 |
| W | -2.550607 | 2.485819 | 0.066310 |
| W | -2.477512 | -0.252486 | -2.661475 |
| W | -2.529191 | 0.134836 | 2.588681 |
| W | 2.474716 | -0.040800 | -2.625413 |
| P | -0.074056 | -0.055259 | -0.056660 |
| Mo | 0.097772 | 2.518331 | -2.542963 |
| Mo | -0.049488 | 2.566267 | 2.535240 |
| Mo | -2.597231 | -2.537643 | -0.091667 |
| Mo | 2.575502 | -0.135365 | 2.537505 |
| O | 0.816186 | -0.992880 | 0.834212 |
| O | -1.018543 | -0.894404 | -0.946123 |
| O | 0.876734 | 0.831201 | -0.934672 |
| O | -0.901131 | 0.881220 | 0.899118 |
| O | -3.005241 | -1.153241 | 1.187416 |
| O | 2.972980 | -1.195825 | -1.152863 |
| O | -3.007594 | 1.158066 | -1.105920 |
| O | 3.009766 | 1.218464 | 1.221869 |
| O | 1.324641 | -1.148691 | -3.336112 |
| O | 1.131551 | 1.161146 | 3.026573 |
| O | -1.166715 | 1.166429 | -3.019331 |
| O | -1.185254 | -1.159782 | 3.067751 |
| O | -1.151369 | 3.040625 | -1.133648 |
| O | -1.198642 | -3.035644 | 1.247989 |
| O | 1.169178 | 3.051622 | 1.178027 |
| O | 1.160764 | -3.283582 | -1.111957 |
| O | 3.338776 | -1.474542 | 1.518522 |
| O | -3.423914 | -1.568260 | -1.526932 |
| O | 3.402373 | 1.521563 | -1.436776 |
| O | -3.409896 | 1.489729 | 1.542619 |
| O | 1.444336 | -1.459407 | 3.420400 |
| O | 1.541155 | 1.552431 | -3.364061 |
| O | -1.512141 | 1.495155 | 3.432334 |
| O | -1.758206 | -1.441907 | -3.730782 |
| O | -1.524543 | -3.606370 | -1.288939 |
| O | -1.506701 | 3.350754 | 1.531276 |
| O | 1.502141 | -3.394225 | 1.586737 |
| O | 1.480066 | 3.408604 | -1.448039 |
| O | -0.210864 | -3.732145 | 3.805915 |
| O | 3.861893 | -0.159730 | -3.692166 |
| O | -0.198461 | 3.743021 | -3.728973 |
| O | 0.228538 | 3.761480 | 3.761194 |
| O | 3.724162 | -3.769034 | -0.180048 |
| O | 3.771839 | 3.774065 | 0.189960 |
| O | -3.756504 | 3.721706 | -0.200762 |
| O | -3.856449 | -3.674252 | 0.249829 |
| O | -3.842555 | 0.304325 | -3.615086 |
| O | -3.752782 | -0.184949 | 3.784827 |
| O | 3.752557 | 0.171201 | 3.771646 |
| H | -0.541709 | -3.381751 | -1.272445 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 52 |
| 3,-1 | 75 |
| 3,+1 | 36 |
| 3,+3 | 12 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 0.075529 | -2.547800 | 2.562423 | 0.4361414E+07 |
| 2 | 2.393842 | -2.643821 | -0.014160 | 0.4361415E+07 |
| 3 | 2.588800 | 2.536435 | -0.136098 | 0.4361415E+07 |
| 4 | -2.550607 | 2.485819 | 0.066310 | 0.4361414E+07 |
| 5 | -2.477512 | -0.252486 | -2.661475 | 0.4361414E+07 |
| 6 | -2.529191 | 0.134836 | 2.588681 | 0.4361414E+07 |
| 7 | 2.474716 | -0.040800 | -2.625413 | 0.4361415E+07 |
| 8 | -0.074056 | -0.055259 | -0.056660 | 0.2439542E+04 |
| 9 | 0.097772 | 2.518331 | -2.542963 | 0.1240649E+06 |
| 10 | -0.049488 | 2.566267 | 2.535240 | 0.1240650E+06 |
| 11 | -2.597231 | -2.537643 | -0.091667 | 0.1240650E+06 |
| 12 | 2.575502 | -0.135365 | 2.537505 | 0.1240650E+06 |
| 13 | 0.816186 | -0.992880 | 0.834212 | 0.3187809E+03 |
| 14 | -1.018543 | -0.894404 | -0.946123 | 0.3187867E+03 |
| 15 | 0.876734 | 0.831201 | -0.934672 | 0.3187941E+03 |
| 16 | -0.901131 | 0.881220 | 0.899118 | 0.3187806E+03 |
| 17 | -3.005241 | -1.153241 | 1.187416 | 0.3189466E+03 |
| 18 | 2.972980 | -1.195825 | -1.152863 | 0.3188150E+03 |
| 19 | -3.007594 | 1.158066 | -1.105920 | 0.3190016E+03 |
| 20 | 3.009766 | 1.218464 | 1.221869 | 0.3189187E+03 |
| 21 | 1.324641 | -1.148691 | -3.336112 | 0.3193431E+03 |
| 22 | 1.131551 | 1.161146 | 3.026573 | 0.3190218E+03 |
| 23 | -1.166715 | 1.166429 | -3.019331 | 0.3189143E+03 |
| 24 | -1.185254 | -1.159782 | 3.067751 | 0.3188708E+03 |
| 25 | -1.151369 | 3.040625 | -1.133648 | 0.3189308E+03 |
| 26 | -1.198642 | -3.035644 | 1.247989 | 0.3189325E+03 |
| 27 | 1.169178 | 3.051622 | 1.178027 | 0.3189728E+03 |
| 28 | 1.160764 | -3.283582 | -1.111957 | 0.3192144E+03 |
| 29 | 3.338776 | -1.474542 | 1.518522 | 0.3191144E+03 |
| 30 | -3.423914 | -1.568260 | -1.526932 | 0.3189906E+03 |
| 31 | 3.402373 | 1.521563 | -1.436776 | 0.3190364E+03 |
| 32 | -3.409896 | 1.489729 | 1.542619 | 0.3189424E+03 |
| 33 | 1.444336 | -1.459407 | 3.420400 | 0.3189937E+03 |
| 34 | 1.541155 | 1.552431 | -3.364061 | 0.3190009E+03 |
| 35 | -1.512141 | 1.495155 | 3.432334 | 0.3190028E+03 |
| 36 | -1.758206 | -1.441907 | -3.730782 | 0.3192969E+03 |
| 37 | -1.524543 | -3.606370 | -1.288939 | 0.3188046E+03 |
| 38 | -1.506701 | 3.350754 | 1.531276 | 0.3190174E+03 |
| 39 | 1.502141 | -3.394225 | 1.586737 | 0.3189291E+03 |
| 40 | 1.480066 | 3.408604 | -1.448039 | 0.3189913E+03 |
| 41 | -0.210864 | -3.732145 | 3.805915 | 0.3193057E+03 |
| 42 | 3.861893 | -0.159730 | -3.692166 | 0.3192493E+03 |
| 43 | -0.198461 | 3.743021 | -3.728973 | 0.3194477E+03 |
| 44 | 0.228538 | 3.761480 | 3.761194 | 0.3194220E+03 |
| 45 | 3.724162 | -3.769034 | -0.180048 | 0.3192637E+03 |
| 46 | 3.771839 | 3.774065 | 0.189960 | 0.3192948E+03 |
| 47 | -3.756504 | 3.721706 | -0.200762 | 0.3192777E+03 |
| 48 | -3.856449 | -3.674252 | 0.249829 | 0.3194486E+03 |
| 49 | -3.842555 | 0.304325 | -3.615086 | 0.3192504E+03 |
| 50 | -3.752782 | -0.184949 | 3.784827 | 0.3193056E+03 |
| 51 | 3.752557 | 0.171201 | 3.771646 | 0.3194298E+03 |
| 52 | -0.541709 | -3.381751 | -1.272445 | 0.4275059E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 53 | -3.202430 | 3.153406 | -0.077541 | 0.2377148E+00 | 0.8690473E+00 | 0.3033554E+01 | 0.7233196E+01 | 0.7580782E-02 | 0.4067575E+00 | -0.5962531E+00 | -0.1894956E+00 |
| 63 | -0.213286 | -1.274054 | -3.501568 | 0.5760737E-02 | 0.2292947E-01 | 0.9880014E-03 | 0.5563516E+00 | 0.1287473E+00 | 0.4353113E-02 | -0.2973859E-02 | 0.1379254E-02 |
| 64 | -0.593730 | -1.804531 | 2.816034 | 0.1393844E+00 | 0.5841640E+00 | 0.1089969E+01 | 0.4420135E+01 | 0.7744406E-02 | 0.2049475E+00 | -0.2638540E+00 | -0.5890649E-01 |
| 69 | 0.284131 | -0.436009 | 0.303099 | 0.1971835E+00 | 0.6615041E+00 | 0.2071600E+01 | 0.6958753E+01 | 0.7791491E-02 | 0.3020525E+00 | -0.4387290E+00 | -0.1366765E+00 |
| 71 | -0.408097 | 0.322791 | 0.329794 | 0.1959178E+00 | 0.6523251E+00 | 0.2018865E+01 | 0.6981339E+01 | 0.2652587E-02 | 0.2984751E+00 | -0.4338690E+00 | -0.1353938E+00 |
| 75 | 0.023181 | -3.355713 | -1.211237 | 0.4210095E-01 | 0.1198093E+00 | 0.7802922E-01 | 0.2930504E+01 | 0.8303515E-02 | 0.3459746E-01 | -0.3924259E-01 | -0.4645129E-02 |
| 79 | 1.643514 | 0.385262 | -1.747106 | 0.3819946E-01 | 0.1454626E+00 | 0.5100729E-01 | 0.2052534E+01 | 0.2677548E-01 | 0.3668407E-01 | -0.3700247E-01 | -0.3184079E-03 |
| 87 | 1.809408 | 0.546179 | 2.776040 | 0.1138798E+00 | 0.4697947E+00 | 0.6770228E+00 | 0.3924487E+01 | 0.1132251E-01 | 0.1551201E+00 | -0.1927915E+00 | -0.3767140E-01 |
| 88 | 1.913701 | -3.022334 | 0.837325 | 0.1300549E+00 | 0.5069245E+00 | 0.8773045E+00 | 0.4538172E+01 | 0.2108241E-01 | 0.1803420E+00 | -0.2339529E+00 | -0.5361089E-01 |
| 91 | 1.339925 | -2.141356 | -2.149135 | 0.6691763E-02 | 0.2750161E-01 | 0.1210939E-02 | 0.5954190E+00 | 0.1040933E+01 | 0.5265892E-02 | -0.3656382E-02 | 0.1609510E-02 |
| 92 | 2.686035 | -1.870073 | -0.622289 | 0.1432512E+00 | 0.5911877E+00 | 0.1139982E+01 | 0.4571422E+01 | 0.6473633E-02 | 0.2111383E+00 | -0.2744797E+00 | -0.6334138E-01 |
| 93 | 2.874796 | -2.018919 | 0.791088 | 0.8593612E-01 | 0.3438390E+00 | 0.3547878E+00 | 0.3353907E+01 | 0.3594103E-02 | 0.1053567E+00 | -0.1247536E+00 | -0.1939691E-01 |
| 95 | 2.962927 | -0.847506 | 1.986341 | 0.1709015E+00 | 0.6669923E+00 | 0.1560102E+01 | 0.5437536E+01 | 0.6364980E-01 | 0.2622818E+00 | -0.3578156E+00 | -0.9553376E-01 |
| 97 | 3.224238 | -0.104864 | -3.202218 | 0.2336443E+00 | 0.8518754E+00 | 0.2922728E+01 | 0.7169611E+01 | 0.1771170E-01 | 0.3964632E+00 | -0.5799576E+00 | -0.1834944E+00 |
| 98 | 3.204609 | 0.028022 | 3.197349 | 0.2303501E+00 | 0.8129059E+00 | 0.2761331E+01 | 0.7337592E+01 | 0.4716174E-02 | 0.3840165E+00 | -0.5648065E+00 | -0.1807900E+00 |
| 99 | 1.670727 | -0.565421 | 1.658674 | 0.2843092E-01 | 0.1137503E+00 | 0.2663461E-01 | 0.1604398E+01 | 0.6802124E-01 | 0.2656258E-01 | -0.2468759E-01 | 0.1874995E-02 |
| 103 | -1.975750 | 0.861057 | 3.022335 | 0.1607168E+00 | 0.6347154E+00 | 0.1396597E+01 | 0.5157860E+01 | 0.5125311E-01 | 0.2421931E+00 | -0.3257073E+00 | -0.8351425E-01 |
| 104 | -3.215304 | 0.048245 | -3.175318 | 0.2324655E+00 | 0.8624041E+00 | 0.2931135E+01 | 0.7022632E+01 | 0.2311504E-01 | 0.3960818E+00 | -0.5765625E+00 | -0.1804807E+00 |
| 105 | -3.190771 | -0.037554 | 3.235291 | 0.2417546E+00 | 0.8806640E+00 | 0.3141161E+01 | 0.7341095E+01 | 0.1376409E-02 | 0.4161539E+00 | -0.6121418E+00 | -0.1959879E+00 |
| 106 | -2.963261 | -0.946451 | -2.047019 | 0.1305984E+00 | 0.5048416E+00 | 0.8837299E+00 | 0.4588682E+01 | 0.2964670E-01 | 0.1806635E+00 | -0.2351166E+00 | -0.5445309E-01 |
| 107 | -2.764484 | -0.549382 | 1.840206 | 0.1330011E+00 | 0.5539922E+00 | 0.9749485E+00 | 0.4310572E+01 | 0.1209399E-01 | 0.1918330E+00 | -0.2451680E+00 | -0.5333495E-01 |
| 108 | -2.743397 | 0.487810 | -1.837029 | 0.7999479E-01 | 0.3379962E+00 | 0.3215586E+00 | 0.3027872E+01 | 0.3186144E-02 | 0.9897475E-01 | -0.1134505E+00 | -0.1447570E-01 |
| 110 | -1.692449 | 1.650671 | 0.473369 | 0.4191320E-01 | 0.1630938E+00 | 0.6415770E-01 | 0.2136783E+01 | 0.2533210E-01 | 0.4170297E-01 | -0.4263249E-01 | -0.9295213E-03 |
| 111 | -1.800726 | 2.765729 | -0.572462 | 0.1458904E+00 | 0.6034058E+00 | 0.1189030E+01 | 0.4617228E+01 | 0.1526845E-01 | 0.2166536E+00 | -0.2824557E+00 | -0.6580211E-01 |
| 113 | -1.986182 | 2.926858 | 0.842405 | 0.1252794E+00 | 0.5017245E+00 | 0.8190578E+00 | 0.4308051E+01 | 0.2156859E-01 | 0.1736814E+00 | -0.2219316E+00 | -0.4825023E-01 |
| 114 | 0.008209 | 2.974308 | 0.023522 | 0.5233761E-02 | 0.2124081E-01 | 0.6043767E-03 | 0.5118373E+00 | 0.9338670E+01 | 0.3993128E-02 | -0.2676054E-02 | 0.1317074E-02 |
| 115 | -0.561844 | 2.774008 | -1.794504 | 0.1274974E+00 | 0.5308596E+00 | 0.8731140E+00 | 0.4192463E+01 | 0.1083387E-01 | 0.1812103E+00 | -0.2297057E+00 | -0.4849541E-01 |
| 117 | 0.098256 | 3.204719 | 3.190503 | 0.2291495E+00 | 0.8181608E+00 | 0.2753738E+01 | 0.7227242E+01 | 0.3290062E-02 | 0.3827371E+00 | -0.5609339E+00 | -0.1781969E+00 |
| 118 | -0.820578 | 2.959979 | 1.993815 | 0.1375427E+00 | 0.5387155E+00 | 0.9743651E+00 | 0.4687948E+01 | 0.4493815E-01 | 0.1950138E+00 | -0.2553488E+00 | -0.6033497E-01 |
| 120 | -0.461757 | -0.391027 | -0.417251 | 0.2076519E+00 | 0.7728243E+00 | 0.2526355E+01 | 0.6492704E+01 | 0.3488274E-01 | 0.3378757E+00 | -0.4825453E+00 | -0.1446696E+00 |
| 123 | 0.433166 | -1.735993 | 1.663576 | 0.4222482E-01 | 0.1663489E+00 | 0.6642990E-01 | 0.2120995E+01 | 0.1163514E-01 | 0.4242586E-01 | -0.4326450E-01 | -0.8386406E-03 |
| 124 | 0.803783 | -1.958411 | 3.000449 | 0.1407133E+00 | 0.5600672E+00 | 0.1053431E+01 | 0.4683797E+01 | 0.3376162E-01 | 0.2026463E+00 | -0.2652757E+00 | -0.6262945E-01 |
| 125 | 1.573213 | -1.782209 | 0.399714 | 0.4276245E-01 | 0.1658553E+00 | 0.6805850E-01 | 0.2172642E+01 | 0.1750992E-01 | 0.4265689E-01 | -0.4384995E-01 | -0.1193068E-02 |
| 126 | 2.785836 | 0.579833 | 1.839228 | 0.1322464E+00 | 0.5583165E+00 | 0.9629268E+00 | 0.4236809E+01 | 0.1920098E-01 | 0.1916144E+00 | -0.2436498E+00 | -0.5203532E-01 |
| 128 | 2.946628 | 0.780221 | -1.989868 | 0.8089426E-01 | 0.3280181E+00 | 0.3130746E+00 | 0.3178665E+01 | 0.3727119E-02 | 0.9811385E-01 | -0.1142232E+00 | -0.1610932E-01 |
| 129 | -2.988165 | 1.948702 | 0.851044 | 0.1307183E+00 | 0.5160947E+00 | 0.8936673E+00 | 0.4495497E+01 | 0.2252990E-01 | 0.1826867E+00 | -0.2363497E+00 | -0.5366304E-01 |
| 130 | -1.684148 | 0.495547 | 1.707539 | 0.4035836E-01 | 0.1569406E+00 | 0.5855317E-01 | 0.2084973E+01 | 0.1331737E-01 | 0.3979080E-01 | -0.4034646E-01 | -0.5556541E-03 |
| 131 | -1.778550 | 0.500061 | -2.834136 | 0.1309032E+00 | 0.5441946E+00 | 0.9494211E+00 | 0.4273427E+01 | 0.1445155E-01 | 0.1875981E+00 | -0.2391475E+00 | -0.5154945E-01 |
| 134 | -2.981466 | 0.855110 | 2.019200 | 0.1490483E+00 | 0.5949523E+00 | 0.1196966E+01 | 0.4852988E+01 | 0.4529127E-01 | 0.2194627E+00 | -0.2901874E+00 | -0.7072464E-01 |
| 135 | -1.856105 | -2.781057 | 0.611539 | 0.1141646E+00 | 0.4703033E+00 | 0.6823157E+00 | 0.3936597E+01 | 0.1642510E-01 | 0.1555253E+00 | -0.1934748E+00 | -0.3794950E-01 |
| 136 | -0.607078 | -2.788987 | 1.856532 | 0.1575165E+00 | 0.6586803E+00 | 0.1409235E+01 | 0.4806350E+01 | 0.2906211E-01 | 0.2416904E+00 | -0.3187107E+00 | -0.7702032E-01 |
| 137 | -0.078764 | -3.188062 | 3.234506 | 0.2415868E+00 | 0.8822897E+00 | 0.3141852E+01 | 0.7319092E+01 | 0.2807269E-02 | 0.4161133E+00 | -0.6116541E+00 | -0.1955408E+00 |
| 138 | 0.834256 | -2.981414 | 2.030184 | 0.1492104E+00 | 0.5950871E+00 | 0.1198133E+01 | 0.4860689E+01 | 0.5118536E-01 | 0.2197034E+00 | -0.2906350E+00 | -0.7093163E-01 |
| 139 | 1.973002 | 0.805244 | -2.997543 | 0.1272347E+00 | 0.4944266E+00 | 0.8354641E+00 | 0.4485944E+01 | 0.2205441E-01 | 0.1748199E+00 | -0.2260331E+00 | -0.5121320E-01 |
| 141 | -1.712144 | -0.554023 | -1.762839 | 0.5214982E-01 | 0.2105215E+00 | 0.1152981E+00 | 0.2382711E+01 | 0.1149407E-01 | 0.5598742E-01 | -0.5934446E-01 | -0.3357036E-02 |
| 144 | 0.826776 | 2.966295 | -1.953485 | 0.1239477E+00 | 0.4876339E+00 | 0.7784530E+00 | 0.4354281E+01 | 0.3977021E-01 | 0.1697430E+00 | -0.2175774E+00 | -0.4783446E-01 |
| 146 | 1.965105 | -0.831812 | 2.984375 | 0.1310517E+00 | 0.5158306E+00 | 0.8831333E+00 | 0.4516936E+01 | 0.3644506E-01 | 0.1830540E+00 | -0.2371504E+00 | -0.5409637E-01 |
| 147 | 1.852105 | -0.638388 | -3.009209 | 0.2373350E+00 | 0.9078838E+00 | 0.3138153E+01 | 0.6905355E+01 | 0.1350874E-01 | 0.4125331E+00 | -0.5980953E+00 | -0.1855622E+00 |
| 148 | 3.228719 | 3.205616 | 0.039680 | 0.2405428E+00 | 0.8672003E+00 | 0.3083115E+01 | 0.7392889E+01 | 0.4015156E-02 | 0.4116632E+00 | -0.6065264E+00 | -0.1948631E+00 |
| 149 | -2.004717 | -3.083892 | -0.712407 | 0.1416978E+00 | 0.5277274E+00 | 0.1011529E+01 | 0.5028929E+01 | 0.1249540E+00 | 0.1985339E+00 | -0.2651359E+00 | -0.6660203E-01 |
| 150 | -0.571375 | 1.799176 | -2.775960 | 0.1406754E+00 | 0.6002783E+00 | 0.1104731E+01 | 0.4368084E+01 | 0.3136468E-01 | 0.2092991E+00 | -0.2685287E+00 | -0.5922957E-01 |
| 151 | -0.468373 | 1.693867 | 1.686982 | 0.3495672E-01 | 0.1428418E+00 | 0.4557394E-01 | 0.1802917E+01 | 0.4187207E-01 | 0.3453746E-01 | -0.3336447E-01 | 0.1172990E-02 |
| 152 | -0.818184 | 1.991350 | 2.986621 | 0.1103701E+00 | 0.4355474E+00 | 0.6056644E+00 | 0.4017881E+01 | 0.2561099E-01 | 0.1455070E+00 | -0.1821271E+00 | -0.3662012E-01 |
| 154 | 0.474518 | 1.643276 | -1.708107 | 0.3877024E-01 | 0.1578713E+00 | 0.5797715E-01 | 0.1938537E+01 | 0.1399815E-01 | 0.3906352E-01 | -0.3865922E-01 | 0.4043008E-03 |
| 155 | 2.795298 | 1.831503 | 0.586941 | 0.1402356E+00 | 0.5878534E+00 | 0.1104042E+01 | 0.4437188E+01 | 0.1325081E-01 | 0.2066596E+00 | -0.2663558E+00 | -0.5969623E-01 |
| 156 | -3.270012 | -3.144935 | 0.089740 | 0.2312213E+00 | 0.8414246E+00 | 0.2851766E+01 | 0.7133638E+01 | 0.9502319E-03 | 0.3903382E+00 | -0.5703202E+00 | -0.1799820E+00 |
| 157 | 0.309766 | 0.303611 | -0.411585 | 0.1979494E+00 | 0.6670423E+00 | 0.2094080E+01 | 0.6945712E+01 | 0.6839708E-02 | 0.3042189E+00 | -0.4416772E+00 | -0.1374583E+00 |
| 158 | 1.699502 | 1.652777 | -0.528197 | 0.3327877E-01 | 0.1270553E+00 | 0.3581146E-01 | 0.1867379E+01 | 0.4019354E-01 | 0.3106173E-01 | -0.3035964E-01 | 0.7020930E-03 |
| 159 | 1.723036 | -2.985914 | -0.601411 | 0.2219995E+00 | 0.8668836E+00 | 0.2762129E+01 | 0.6470023E+01 | 0.2471972E-01 | 0.3781788E+00 | -0.5396367E+00 | -0.1614579E+00 |
| 160 | 2.724297 | -0.655777 | -1.838804 | 0.1410052E+00 | 0.5807711E+00 | 0.1102491E+01 | 0.4532455E+01 | 0.6503155E-02 | 0.2064752E+00 | -0.2677575E+00 | -0.6128237E-01 |
| 161 | -1.775563 | -1.680839 | -0.503045 | 0.4074847E-01 | 0.1651937E+00 | 0.6520083E-01 | 0.2012822E+01 | 0.2289938E-01 | 0.4138667E-01 | -0.4147492E-01 | -0.8825433E-04 |
| 162 | -2.792033 | -1.804180 | 0.586640 | 0.1355656E+00 | 0.5688373E+00 | 0.1005634E+01 | 0.4333856E+01 | 0.2107651E-01 | 0.1975253E+00 | -0.2528414E+00 | -0.5531602E-01 |
| 163 | -0.059705 | 3.172825 | -3.176565 | 0.2314513E+00 | 0.8328699E+00 | 0.2832377E+01 | 0.7218860E+01 | 0.3341313E-03 | 0.3893271E+00 | -0.5704368E+00 | -0.1811097E+00 |
| 164 | 0.596400 | 2.805266 | 1.812478 | 0.1506887E+00 | 0.6265364E+00 | 0.1260937E+01 | 0.4693188E+01 | 0.2539434E-01 | 0.2269416E+00 | -0.2972491E+00 | -0.7030750E-01 |
| 165 | 1.986904 | 2.984434 | -0.833192 | 0.1486245E+00 | 0.5867858E+00 | 0.1181961E+01 | 0.4897233E+01 | 0.3494977E-01 | 0.2175321E+00 | -0.2883677E+00 | -0.7083562E-01 |
| 166 | 3.010955 | 1.983108 | -0.833933 | 0.1862991E+00 | 0.7291217E+00 | 0.1908566E+01 | 0.5743339E+01 | 0.4558198E-01 | 0.2960033E+00 | -0.4097262E+00 | -0.1137229E+00 |
| 167 | -3.012060 | -2.014408 | -0.853105 | 0.1424796E+00 | 0.5597635E+00 | 0.1059336E+01 | 0.4784789E+01 | 0.7380798E-01 | 0.2048919E+00 | -0.2698428E+00 | -0.6495097E-01 |
| 168 | 3.112574 | -3.252106 | -0.103306 | 0.2358195E+00 | 0.8651324E+00 | 0.2992973E+01 | 0.7169631E+01 | 0.1350288E-01 | 0.4026337E+00 | -0.5889844E+00 | -0.1863506E+00 |
| 169 | 0.860930 | 1.994403 | -2.956793 | 0.1414435E+00 | 0.5645221E+00 | 0.1050039E+01 | 0.4687099E+01 | 0.7200763E-01 | 0.2043358E+00 | -0.2675411E+00 | -0.6320528E-01 |
| 170 | 0.575580 | 1.817193 | 2.776529 | 0.1465529E+00 | 0.6060723E+00 | 0.1176001E+01 | 0.4631759E+01 | 0.2356994E-01 | 0.2179779E+00 | -0.2844378E+00 | -0.6645985E-01 |
| 171 | 1.831986 | 2.793339 | 0.560858 | 0.1197860E+00 | 0.5043526E+00 | 0.7833910E+00 | 0.3977001E+01 | 0.1452149E-01 | 0.1676342E+00 | -0.2091803E+00 | -0.4154607E-01 |
| 172 | -2.781685 | 1.767729 | -0.561840 | 0.1879168E+00 | 0.7704743E+00 | 0.2019138E+01 | 0.5513970E+01 | 0.1545593E-01 | 0.3054279E+00 | -0.4182372E+00 | -0.1128093E+00 |
| 173 | -2.087816 | -0.894825 | -3.237287 | 0.2331087E+00 | 0.9015202E+00 | 0.3034869E+01 | 0.6748935E+01 | 0.1510067E-01 | 0.4037659E+00 | -0.5821517E+00 | -0.1783858E+00 |
| 174 | -1.809999 | -0.556172 | 2.826172 | 0.1446310E+00 | 0.6100617E+00 | 0.1185679E+01 | 0.4501339E+01 | 0.1547488E-01 | 0.2160975E+00 | -0.2796797E+00 | -0.6358212E-01 |
| 175 | -0.760006 | -3.429347 | -1.274670 | 0.3073215E+00 | -0.1573271E+01 | 0.5303846E+01 | -0.6130057E+01 | 0.2385484E-02 | 0.1396316E+00 | -0.6725810E+00 | -0.5329494E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 54 | -2.019154 | 2.005380 | 2.049214 | 0.1257977E-01 | 0.5903476E-01 | 0.2135905E-02 | 0.7942544E+00 | -0.1190527E+01 | 0.1179282E-01 | -0.8826949E-02 | 0.2965871E-02 |
| 55 | -0.541628 | 1.663454 | -0.566234 | 0.8477672E-02 | 0.3478549E-01 | 0.9532565E-03 | 0.6982476E+00 | -0.1430149E+01 | 0.6809618E-02 | -0.4922864E-02 | 0.1886754E-02 |
| 56 | -1.047347 | 2.087566 | 1.324202 | 0.2456235E-01 | 0.9815017E-01 | 0.1324007E-01 | 0.1457153E+01 | -0.4567993E+01 | 0.2231752E-01 | -0.2009750E-01 | 0.2220022E-02 |
| 58 | -0.682897 | -1.717679 | 0.483724 | 0.8478869E-02 | 0.3483752E-01 | 0.9621748E-03 | 0.6973688E+00 | -0.1438117E+01 | 0.6818528E-02 | -0.4927677E-02 | 0.1890852E-02 |
| 59 | -1.715519 | -0.531864 | 0.547797 | 0.9265501E-02 | 0.3890132E-01 | 0.1242473E-02 | 0.7240418E+00 | -0.1478865E+01 | 0.7657145E-02 | -0.5588959E-02 | 0.2068186E-02 |
| 60 | -1.778380 | -1.758411 | 1.804175 | 0.1238041E-01 | 0.6200909E-01 | 0.2567908E-02 | 0.7362908E+00 | -0.1255304E+01 | 0.1223721E-01 | -0.8972151E-02 | 0.3265061E-02 |
| 62 | 0.555029 | 0.445703 | 1.684018 | 0.7573056E-02 | 0.3110068E-01 | 0.7656074E-03 | 0.6470858E+00 | -0.1435692E+01 | 0.6021981E-02 | -0.4268791E-02 | 0.1753190E-02 |
| 65 | -0.260994 | -0.979992 | -2.610913 | 0.3314586E-02 | 0.1320425E-01 | 0.1305821E-03 | 0.3845457E+00 | -0.1337337E+01 | 0.2412277E-02 | -0.1523491E-02 | 0.8887862E-03 |
| 66 | -1.709918 | 0.537668 | -0.514450 | 0.9943753E-02 | 0.4207412E-01 | 0.1446868E-02 | 0.7530932E+00 | -0.1473992E+01 | 0.8332592E-02 | -0.6146654E-02 | 0.2185938E-02 |
| 67 | -0.571356 | -0.570662 | 1.689590 | 0.8260814E-02 | 0.3437034E-01 | 0.9040245E-03 | 0.6768109E+00 | -0.1400205E+01 | 0.6697649E-02 | -0.4802714E-02 | 0.1894936E-02 |
| 68 | -0.574419 | 0.525119 | -1.706762 | 0.9065233E-02 | 0.3851301E-01 | 0.1190576E-02 | 0.7051866E+00 | -0.1452257E+01 | 0.7550453E-02 | -0.5472655E-02 | 0.2077798E-02 |
| 76 | 0.029948 | -3.079163 | 0.120359 | 0.5038227E-02 | 0.2041892E-01 | 0.4732345E-03 | 0.4997008E+00 | -0.2689727E+01 | 0.3828292E-02 | -0.2551855E-02 | 0.1276437E-02 |
| 77 | 1.999517 | -2.012224 | 2.050658 | 0.1230739E-01 | 0.5795962E-01 | 0.2092755E-02 | 0.7800056E+00 | -0.1205659E+01 | 0.1154364E-01 | -0.8597371E-02 | 0.2946267E-02 |
| 78 | 1.323008 | -1.023898 | 2.068481 | 0.2140337E-01 | 0.8121131E-01 | 0.8138885E-02 | 0.1400018E+01 | -0.2706157E+01 | 0.1827261E-01 | -0.1624239E-01 | 0.2030221E-02 |
| 80 | 1.671039 | 0.485971 | 0.572571 | 0.6949508E-02 | 0.2805702E-01 | 0.6244445E-03 | 0.6215773E+00 | -0.1438054E+01 | 0.5402819E-02 | -0.3791385E-02 | 0.1611435E-02 |
| 81 | 0.060730 | -0.082884 | 2.980039 | 0.5223598E-02 | 0.2141691E-01 | 0.5644995E-03 | 0.5059867E+00 | -0.5277658E+01 | 0.4021014E-02 | -0.2687799E-02 | 0.1333215E-02 |
| 82 | 0.254833 | -1.947124 | -0.766178 | 0.5734526E-02 | 0.2326769E-01 | 0.6031673E-03 | 0.5441129E+00 | -0.2400940E+01 | 0.4405460E-02 | -0.2993996E-02 | 0.1411464E-02 |
| 83 | -0.224914 | -0.390764 | -3.169872 | 0.3451805E-02 | 0.1367000E-01 | 0.1672497E-03 | 0.3974248E+00 | -0.1585993E+01 | 0.2504700E-02 | -0.1591900E-02 | 0.9128001E-03 |
| 84 | 2.036175 | 2.027187 | -1.999581 | 0.1218457E-01 | 0.5677438E-01 | 0.2037000E-02 | 0.7830890E+00 | -0.1218105E+01 | 0.1131487E-01 | -0.8436147E-02 | 0.2878723E-02 |
| 85 | 1.235291 | 1.100948 | -2.135932 | 0.2480231E-01 | 0.9993094E-01 | 0.1456356E-01 | 0.1454566E+01 | -0.9249844E+01 | 0.2271166E-01 | -0.2044059E-01 | 0.2271071E-02 |
| 89 | 1.514844 | -2.025107 | -2.024666 | 0.6597972E-02 | 0.2893455E-01 | 0.9376528E-03 | 0.5527735E+00 | -0.2406430E+01 | 0.5488851E-02 | -0.3744066E-02 | 0.1744785E-02 |
| 90 | 2.919773 | -0.004731 | 0.047152 | 0.4387531E-02 | 0.1784882E-01 | 0.3806521E-03 | 0.4539804E+00 | -0.4542091E+01 | 0.3312430E-02 | -0.2162653E-02 | 0.1149776E-02 |
| 96 | 2.045050 | -1.138743 | 1.235824 | 0.2257494E-01 | 0.9048779E-01 | 0.1211282E-01 | 0.1373201E+01 | -0.1798591E+02 | 0.2025871E-01 | -0.1789548E-01 | 0.2363234E-02 |
| 100 | 1.624105 | -0.598834 | -0.563543 | 0.8929833E-02 | 0.3809908E-01 | 0.1125182E-02 | 0.6951911E+00 | -0.1414048E+01 | 0.7453436E-02 | -0.5382102E-02 | 0.2071334E-02 |
| 102 | -2.891852 | -0.242824 | -0.218648 | 0.5234021E-02 | 0.2181006E-01 | 0.4357982E-03 | 0.4985194E+00 | -0.1581048E+01 | 0.4088041E-02 | -0.2723566E-02 | 0.1364474E-02 |
| 109 | -1.747349 | 1.747195 | -1.749173 | 0.1161765E-01 | 0.5673299E-01 | 0.2188781E-02 | 0.7238379E+00 | -0.1282589E+01 | 0.1116656E-01 | -0.8149873E-02 | 0.3016687E-02 |
| 112 | -0.099109 | 2.967378 | 0.130989 | 0.5227563E-02 | 0.2151169E-01 | 0.5682557E-03 | 0.5043949E+00 | -0.5472795E+01 | 0.4037381E-02 | -0.2696840E-02 | 0.1340541E-02 |
| 119 | 1.746585 | 1.788002 | 1.791889 | 0.1226676E-01 | 0.6120534E-01 | 0.2507077E-02 | 0.7345822E+00 | -0.1258909E+01 | 0.1207424E-01 | -0.8847141E-02 | 0.3227097E-02 |
| 121 | -1.028625 | 1.335999 | 2.130293 | 0.2261238E-01 | 0.8727750E-01 | 0.9518144E-02 | 0.1427649E+01 | -0.2800868E+01 | 0.1973798E-01 | -0.1765659E-01 | 0.2081391E-02 |
| 122 | -2.188766 | -1.340287 | -1.088802 | 0.2721422E-01 | 0.1123002E+00 | 0.1722794E-01 | 0.1510865E+01 | -0.4259840E+01 | 0.2578630E-01 | -0.2349756E-01 | 0.2288749E-02 |
| 127 | 2.120927 | 0.989100 | -1.353635 | 0.2215719E-01 | 0.8457951E-01 | 0.9101682E-02 | 0.1424096E+01 | -0.2941662E+01 | 0.1911531E-01 | -0.1708573E-01 | 0.2029571E-02 |
| 132 | -2.129640 | 1.190941 | 1.178883 | 0.2474835E-01 | 0.9639152E-01 | 0.1288442E-01 | 0.1502513E+01 | -0.4562621E+01 | 0.2209981E-01 | -0.2010175E-01 | 0.1998066E-02 |
| 133 | 0.552150 | 1.688920 | 0.501526 | 0.7400598E-02 | 0.3036370E-01 | 0.7131103E-03 | 0.6378272E+00 | -0.1411669E+01 | 0.5867567E-02 | -0.4144208E-02 | 0.1723359E-02 |
| 140 | 0.094476 | 2.979846 | -0.063251 | 0.5230235E-02 | 0.2138903E-01 | 0.5708929E-03 | 0.5077198E+00 | -0.6554180E+01 | 0.4017323E-02 | -0.2687389E-02 | 0.1329934E-02 |
| 143 | 1.177881 | -2.177672 | 1.127569 | 0.2614554E-01 | 0.1053173E+00 | 0.1571973E-01 | 0.1506987E+01 | -0.5827778E+01 | 0.2416587E-01 | -0.2200242E-01 | 0.2163448E-02 |
| 145 | 1.176303 | 2.087734 | -1.174679 | 0.2247756E-01 | 0.8744483E-01 | 0.1074812E-01 | 0.1410786E+01 | -0.5500135E+01 | 0.1971438E-01 | -0.1756756E-01 | 0.2146823E-02 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 57 | -0.141796 | -2.393294 | -0.158351 | 0.3856977E-02 | 0.1596385E-01 | 0.9689951E-04 | 0.4094687E+00 | -0.2331106E+00 | 0.2933004E-02 | -0.1875045E-02 | 0.1057958E-02 |
| 61 | -1.133461 | -1.127682 | 1.138504 | 0.4995152E-02 | 0.2062747E-01 | 0.1558147E-03 | 0.4876202E+00 | -0.2717246E+00 | 0.3857010E-02 | -0.2557153E-02 | 0.1299857E-02 |
| 70 | 2.342177 | -0.017593 | 0.065303 | 0.3843079E-02 | 0.1602341E-01 | 0.1227855E-03 | 0.4054996E+00 | -0.2243983E+00 | 0.2941297E-02 | -0.1876741E-02 | 0.1064556E-02 |
| 72 | 0.027530 | -0.053057 | 2.310184 | 0.4251284E-02 | 0.1759066E-01 | 0.1349692E-03 | 0.4370502E+00 | -0.3169946E+00 | 0.3252109E-02 | -0.2106555E-02 | 0.1145555E-02 |
| 73 | -0.161976 | -0.439183 | -2.603881 | 0.3084667E-02 | 0.1230283E-01 | 0.9040954E-04 | 0.3661186E+00 | -0.7941178E+00 | 0.2238151E-02 | -0.1400594E-02 | 0.8375571E-03 |
| 74 | -2.383321 | -0.007176 | 0.034278 | 0.4855663E-02 | 0.2037225E-01 | 0.2115024E-03 | 0.4709648E+00 | -0.4348001E+00 | 0.3795150E-02 | -0.2497239E-02 | 0.1297912E-02 |
| 86 | 1.098050 | 1.064287 | 1.075899 | 0.4261310E-02 | 0.1728665E-01 | 0.1118212E-03 | 0.4464857E+00 | -0.2329858E+00 | 0.3202702E-02 | -0.2083741E-02 | 0.1118961E-02 |
| 94 | 1.790600 | -1.809820 | 1.825597 | 0.1171050E-01 | 0.5323430E-01 | 0.1068343E-02 | 0.7817135E+00 | -0.5010930E+00 | 0.1060630E-01 | -0.7904023E-02 | 0.2702276E-02 |
| 101 | 0.046773 | 2.300321 | -0.008479 | 0.4222409E-02 | 0.1748555E-01 | 0.1333477E-03 | 0.4347113E+00 | -0.3326238E+00 | 0.3230974E-02 | -0.2090560E-02 | 0.1140414E-02 |
| 116 | -1.112524 | 1.123677 | -1.144427 | 0.5118597E-02 | 0.2104741E-01 | 0.1587314E-03 | 0.4977364E+00 | -0.1883580E+00 | 0.3944405E-02 | -0.2626956E-02 | 0.1317448E-02 |
| 142 | -1.816095 | 1.812658 | 1.853605 | 0.1209189E-01 | 0.5466253E-01 | 0.1146540E-02 | 0.8030580E+00 | -0.5600414E+00 | 0.1093947E-01 | -0.8213309E-02 | 0.2726161E-02 |
| 153 | 1.828637 | 1.802865 | -1.805278 | 0.1161782E-01 | 0.5242360E-01 | 0.1053931E-02 | 0.7833592E+00 | -0.4724341E+00 | 0.1044837E-01 | -0.7790843E-02 | 0.2657529E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 123 | 1 | 13 | 2.439891 | 2.441060 | 27 |
| 2 | 64 | 1 | 24 | 1.942042 | 1.942437 | 26 |
| 3 | 136 | 1 | 26 | 1.894530 | 1.895069 | 23 |
| 4 | 124 | 1 | 33 | 1.947911 | 1.948526 | 26 |
| 5 | 138 | 1 | 39 | 1.924479 | 1.925059 | 23 |
| 6 | 137 | 1 | 41 | 1.740967 | 1.740969 | 20 |
| 7 | 69 | 2 | 13 | 1.570132 | 1.570178 | 22 |
| 8 | 120 | 2 | 14 | 1.545110 | 1.545236 | 21 |
| 9 | 157 | 2 | 15 | 1.568667 | 1.568694 | 22 |
| 10 | 71 | 2 | 16 | 1.573073 | 1.573086 | 22 |
| 11 | 154 | 3 | 15 | 2.457599 | 2.458727 | 27 |
| 12 | 150 | 3 | 23 | 1.911411 | 1.911971 | 27 |
| 13 | 115 | 3 | 25 | 1.954307 | 1.954955 | 26 |
| 14 | 169 | 3 | 34 | 1.921072 | 1.921860 | 24 |
| 15 | 144 | 3 | 40 | 1.975394 | 1.976214 | 26 |
| 16 | 163 | 3 | 43 | 1.730387 | 1.730402 | 21 |
| 17 | 151 | 4 | 16 | 2.498314 | 2.499369 | 29 |
| 18 | 170 | 4 | 22 | 1.900165 | 1.900775 | 25 |
| 19 | 164 | 4 | 27 | 1.887523 | 1.888008 | 23 |
| 20 | 152 | 4 | 35 | 2.022723 | 2.023457 | 27 |
| 21 | 118 | 4 | 38 | 1.935674 | 1.936438 | 25 |
| 22 | 117 | 4 | 44 | 1.734588 | 1.734600 | 27 |
| 23 | 125 | 5 | 13 | 2.436050 | 2.437154 | 27 |
| 24 | 92 | 5 | 18 | 1.930994 | 1.931438 | 27 |
| 25 | 159 | 5 | 28 | 1.770575 | 1.770667 | 23 |
| 26 | 93 | 5 | 29 | 2.146911 | 2.147509 | 29 |
| 27 | 88 | 5 | 39 | 1.980179 | 1.980770 | 25 |
| 28 | 168 | 5 | 45 | 1.750250 | 1.750270 | 23 |
| 29 | 158 | 6 | 15 | 2.544938 | 2.545973 | 29 |
| 30 | 155 | 6 | 20 | 1.938642 | 1.939121 | 25 |
| 31 | 171 | 6 | 27 | 2.001916 | 2.002352 | 24 |
| 32 | 166 | 6 | 31 | 1.839465 | 1.839833 | 23 |
| 33 | 165 | 6 | 40 | 1.926437 | 1.926958 | 23 |
| 34 | 148 | 6 | 46 | 1.742878 | 1.742888 | 21 |
| 35 | 110 | 7 | 16 | 2.447260 | 2.448247 | 27 |
| 36 | 172 | 7 | 19 | 1.829177 | 1.829491 | 22 |
| 37 | 111 | 7 | 25 | 1.924987 | 1.925407 | 25 |
| 38 | 129 | 7 | 32 | 1.977387 | 1.977949 | 25 |
| 39 | 113 | 7 | 38 | 1.995990 | 1.996600 | 26 |
| 40 | 53 | 7 | 47 | 1.747264 | 1.747279 | 24 |
| 41 | 161 | 8 | 14 | 2.433637 | 2.435047 | 27 |
| 42 | 162 | 8 | 17 | 1.928495 | 1.929218 | 25 |
| 43 | 135 | 8 | 26 | 1.999683 | 2.000312 | 23 |
| 44 | 167 | 8 | 30 | 1.919140 | 1.919942 | 23 |
| 45 | 149 | 8 | 37 | 1.930362 | 1.931841 | 23 |
| 46 | 156 | 8 | 48 | 1.730355 | 1.730380 | 22 |
| 47 | 141 | 9 | 14 | 2.341598 | 2.343167 | 27 |
| 48 | 108 | 9 | 19 | 2.165733 | 2.166119 | 26 |
| 49 | 131 | 9 | 23 | 1.964580 | 1.965011 | 23 |
| 50 | 106 | 9 | 30 | 1.978414 | 1.978994 | 23 |
| 51 | 173 | 9 | 36 | 1.753722 | 1.753736 | 21 |
| 52 | 104 | 9 | 49 | 1.755777 | 1.755798 | 24 |
| 53 | 130 | 10 | 16 | 2.462172 | 2.463305 | 29 |
| 54 | 107 | 10 | 17 | 1.961965 | 1.962446 | 23 |
| 55 | 174 | 10 | 24 | 1.926580 | 1.927009 | 23 |
| 56 | 134 | 10 | 32 | 1.924999 | 1.925556 | 23 |
| 57 | 103 | 10 | 35 | 1.896473 | 1.896992 | 26 |
| 58 | 105 | 10 | 50 | 1.740748 | 1.740750 | 20 |
| 59 | 99 | 11 | 13 | 2.594558 | 2.595521 | 29 |
| 60 | 126 | 11 | 20 | 1.937095 | 1.937658 | 25 |
| 61 | 87 | 11 | 22 | 2.001280 | 2.002131 | 25 |
| 62 | 95 | 11 | 29 | 1.847785 | 1.848350 | 22 |
| 63 | 146 | 11 | 33 | 1.952466 | 1.953198 | 23 |
| 64 | 98 | 11 | 51 | 1.732785 | 1.732801 | 21 |
| 65 | 79 | 12 | 15 | 2.484460 | 2.485551 | 29 |
| 66 | 160 | 12 | 18 | 1.936686 | 1.937080 | 25 |
| 67 | 147 | 12 | 21 | 1.747910 | 1.747942 | 22 |
| 68 | 128 | 12 | 31 | 2.171264 | 2.171846 | 27 |
| 69 | 139 | 12 | 34 | 1.988850 | 1.989424 | 23 |
| 70 | 97 | 12 | 42 | 1.753958 | 1.753988 | 22 |
| 71 | 91 | 21 | 28 | 3.087311 | 3.105664 | 33 |
| 72 | 63 | 21 | 36 | 3.121808 | 3.123767 | 33 |
| 73 | 114 | 25 | 27 | 3.275501 | 3.279621 | 35 |
| 74 | 75 | 28 | 52 | 1.712836 | 1.714773 | 23 |
| 75 | 175 | 37 | 52 | 1.008309 | 1.008439 | 20 |
Timing
| Factor | |
|---|---|
| Cpu | 52661.76 |
| System | 424.67 |
| Elapsed | 54033.36 |
Report data
This HTML file
