GENERAL INFO
| Title: | /PMoW P01Mo01W11O40-0H-iso-3265920 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115227 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | MoO40PW11 |
| 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: | -3 |
| 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 | 0.60 |
| System | 0.02 |
| Elapsed | 0.68 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.74 |
| System | 0.03 |
| Elapsed | 0.81 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.45 |
| System | 0.03 |
| Elapsed | 0.51 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.32 |
| System | 0.04 |
| Elapsed | 1.41 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -417.7717 | eV |
| Kinetic Energy | 408.3013 | eV |
| Coulomb (Steric+OrbInt) Energy | -52.9223 | eV |
| XC Energy | -390.7410 | eV |
| Solvation | -10.2947 | eV |
| Total Bonding Energy | -463.4284 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000068654 |
| Orthogonalized Fragments: | 0.00057649676778 |
| SCF: | 0.00036745298680 |
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 |
|---|---|---|---|
| -0.13129576 | 0.79558038 | -0.84008910 | 1.16444683 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -2.52956574 | -0.25667558 | 0.23262572 | 1.22417917 | -3.60899814 | 1.30538657 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 3.854412 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 49.642 | 41.855 | 224.957 | 316.454 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 125.721 | 127.498 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 219.604 | 225.565 | |
| G (kJ.mol-1 // kcal.mol-1) | -44572.9 // -10653.2 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| W | 0.097728 | -2.545678 | 2.549123 |
| W | -0.095954 | -2.549320 | -2.545268 |
| W | -0.095438 | 2.546796 | 2.550500 |
| W | 2.549224 | -2.550496 | 0.100478 |
| W | 2.541141 | 2.548560 | -0.101582 |
| W | -2.543080 | 2.551828 | 0.093685 |
| W | -2.547278 | -2.548625 | -0.092883 |
| W | -2.549941 | -0.099739 | -2.549247 |
| W | -2.549469 | 0.098818 | 2.547205 |
| W | 2.549337 | -0.094630 | 2.546935 |
| W | 2.544842 | 0.095627 | -2.542860 |
| Mo | 0.088856 | 2.557789 | -2.567279 |
| O | 0.895037 | -0.904933 | 0.904619 |
| O | -0.894690 | -0.897274 | -0.897956 |
| O | 0.912809 | 0.889795 | -0.891068 |
| O | -0.893167 | 0.899543 | 0.897016 |
| O | -3.019185 | -1.170539 | 1.168435 |
| O | 3.019362 | -1.171837 | -1.166393 |
| O | -3.013790 | 1.171852 | -1.171118 |
| O | 3.016023 | 1.165775 | 1.168158 |
| O | 1.166483 | -1.165537 | -3.017759 |
| O | 1.169294 | 1.166467 | 3.023346 |
| O | -1.179357 | 1.173964 | -3.027130 |
| O | -1.170614 | -1.169974 | 3.016595 |
| O | -1.173014 | 3.027693 | -1.169546 |
| O | -1.168227 | -3.021094 | 1.167895 |
| O | 1.168230 | 3.017758 | 1.173374 |
| O | 1.169460 | -3.019104 | -1.169991 |
| O | 3.383279 | -1.500503 | 1.497982 |
| O | -3.382268 | -1.496206 | -1.494455 |
| O | 3.384505 | 1.498949 | -1.497403 |
| O | -3.380512 | 1.494407 | 1.493375 |
| O | 1.498032 | -1.497962 | 3.383601 |
| O | 1.501132 | 1.499309 | -3.383209 |
| O | -1.495895 | 1.492816 | 3.384389 |
| O | -1.494893 | -1.492886 | -3.383346 |
| O | -1.496981 | -3.381555 | -1.498562 |
| O | -1.495875 | 3.381750 | 1.500658 |
| O | 1.494592 | -3.386730 | 1.495826 |
| O | 1.496983 | 3.385585 | -1.495028 |
| O | -0.193875 | -3.745463 | 3.749887 |
| O | 0.195179 | -3.747190 | -3.747813 |
| O | -0.198505 | 3.751541 | -3.759931 |
| O | 0.194417 | 3.745615 | 3.752369 |
| O | 3.747989 | -3.752093 | -0.190603 |
| O | 3.741997 | 3.748432 | 0.191473 |
| O | -3.745120 | 3.751655 | -0.192806 |
| O | -3.747251 | -3.749656 | 0.195351 |
| O | -3.753088 | 0.188191 | -3.747454 |
| O | -3.750896 | -0.191718 | 3.746197 |
| O | 3.751271 | 0.194811 | 3.745896 |
| O | 3.745015 | -0.194513 | -3.744118 |
| P | 0.006046 | -0.000672 | 0.000536 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 53 |
| 3,-1 | 76 |
| 3,+1 | 34 |
| 3,+3 | 14 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 0.097728 | -2.545678 | 2.549123 | 0.4361414E+07 |
| 2 | -0.095954 | -2.549320 | -2.545268 | 0.4361414E+07 |
| 3 | -0.095438 | 2.546796 | 2.550500 | 0.4361414E+07 |
| 4 | 2.549224 | -2.550496 | 0.100478 | 0.4361414E+07 |
| 5 | 2.541141 | 2.548560 | -0.101582 | 0.4361414E+07 |
| 6 | -2.543080 | 2.551828 | 0.093685 | 0.4361414E+07 |
| 7 | -2.547278 | -2.548625 | -0.092883 | 0.4361414E+07 |
| 8 | -2.549941 | -0.099739 | -2.549247 | 0.4361414E+07 |
| 9 | -2.549469 | 0.098818 | 2.547205 | 0.4361414E+07 |
| 10 | 2.549337 | -0.094630 | 2.546935 | 0.4361414E+07 |
| 11 | 2.544842 | 0.095627 | -2.542860 | 0.4361414E+07 |
| 12 | 0.088856 | 2.557789 | -2.567279 | 0.1240648E+06 |
| 13 | 0.895037 | -0.904933 | 0.904619 | 0.3187750E+03 |
| 14 | -0.894690 | -0.897274 | -0.897956 | 0.3187759E+03 |
| 15 | 0.912809 | 0.889795 | -0.891068 | 0.3187807E+03 |
| 16 | -0.893167 | 0.899543 | 0.897016 | 0.3187760E+03 |
| 17 | -3.019185 | -1.170539 | 1.168435 | 0.3188728E+03 |
| 18 | 3.019362 | -1.171837 | -1.166393 | 0.3188736E+03 |
| 19 | -3.013790 | 1.171852 | -1.171118 | 0.3188776E+03 |
| 20 | 3.016023 | 1.165775 | 1.168158 | 0.3188737E+03 |
| 21 | 1.166483 | -1.165537 | -3.017759 | 0.3188743E+03 |
| 22 | 1.169294 | 1.166467 | 3.023346 | 0.3188733E+03 |
| 23 | -1.179357 | 1.173964 | -3.027130 | 0.3189479E+03 |
| 24 | -1.170614 | -1.169974 | 3.016595 | 0.3188728E+03 |
| 25 | -1.173014 | 3.027693 | -1.169546 | 0.3189463E+03 |
| 26 | -1.168227 | -3.021094 | 1.167895 | 0.3188735E+03 |
| 27 | 1.168230 | 3.017758 | 1.173374 | 0.3188737E+03 |
| 28 | 1.169460 | -3.019104 | -1.169991 | 0.3188727E+03 |
| 29 | 3.383279 | -1.500503 | 1.497982 | 0.3189703E+03 |
| 30 | -3.382268 | -1.496206 | -1.494455 | 0.3189704E+03 |
| 31 | 3.384505 | 1.498949 | -1.497403 | 0.3189774E+03 |
| 32 | -3.380512 | 1.494407 | 1.493375 | 0.3189705E+03 |
| 33 | 1.498032 | -1.497962 | 3.383601 | 0.3189710E+03 |
| 34 | 1.501132 | 1.499309 | -3.383209 | 0.3190417E+03 |
| 35 | -1.495895 | 1.492816 | 3.384389 | 0.3189701E+03 |
| 36 | -1.494893 | -1.492886 | -3.383346 | 0.3189704E+03 |
| 37 | -1.496981 | -3.381555 | -1.498562 | 0.3189703E+03 |
| 38 | -1.495875 | 3.381750 | 1.500658 | 0.3189702E+03 |
| 39 | 1.494592 | -3.386730 | 1.495826 | 0.3189711E+03 |
| 40 | 1.496983 | 3.385585 | -1.495028 | 0.3190398E+03 |
| 41 | -0.193875 | -3.745463 | 3.749887 | 0.3194089E+03 |
| 42 | 0.195179 | -3.747190 | -3.747813 | 0.3194094E+03 |
| 43 | -0.198505 | 3.751541 | -3.759931 | 0.3195577E+03 |
| 44 | 0.194417 | 3.745615 | 3.752369 | 0.3194095E+03 |
| 45 | 3.747989 | -3.752093 | -0.190603 | 0.3194097E+03 |
| 46 | 3.741997 | 3.748432 | 0.191473 | 0.3194091E+03 |
| 47 | -3.745120 | 3.751655 | -0.192806 | 0.3194089E+03 |
| 48 | -3.747251 | -3.749656 | 0.195351 | 0.3194097E+03 |
| 49 | -3.753088 | 0.188191 | -3.747454 | 0.3194095E+03 |
| 50 | -3.750896 | -0.191718 | 3.746197 | 0.3194097E+03 |
| 51 | 3.751271 | 0.194811 | 3.745896 | 0.3194092E+03 |
| 52 | 3.745015 | -0.194513 | -3.744118 | 0.3194092E+03 |
| 53 | 0.006046 | -0.000672 | 0.000536 | 0.2439498E+04 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 54 | -1.685636 | -1.687755 | -0.487087 | 0.3933853E-01 | 0.1557401E+00 | 0.5607778E-01 | 0.2013306E+01 | 0.1062716E-01 | 0.3902136E-01 | -0.3910770E-01 | -0.8634419E-04 |
| 55 | -2.782271 | -1.810467 | 0.578497 | 0.1442424E+00 | 0.6091854E+00 | 0.1180804E+01 | 0.4487645E+01 | 0.8700302E-02 | 0.2154395E+00 | -0.2785827E+00 | -0.6314320E-01 |
| 56 | -3.197503 | -3.199432 | 0.062888 | 0.2543829E+00 | 0.9133630E+00 | 0.3460718E+01 | 0.7705180E+01 | 0.8759322E-03 | 0.4454616E+00 | -0.6625825E+00 | -0.2171209E+00 |
| 58 | -2.777708 | 1.812690 | -0.579001 | 0.1429982E+00 | 0.6042615E+00 | 0.1159570E+01 | 0.4459360E+01 | 0.8614307E-02 | 0.2129861E+00 | -0.2749068E+00 | -0.6192070E-01 |
| 59 | -2.969675 | 1.977395 | 0.837486 | 0.1418774E+00 | 0.5660983E+00 | 0.1077031E+01 | 0.4697967E+01 | 0.2788257E-01 | 0.2051627E+00 | -0.2688008E+00 | -0.6363811E-01 |
| 63 | -1.974077 | 2.974410 | 0.841579 | 0.1431382E+00 | 0.5708083E+00 | 0.1097626E+01 | 0.4728412E+01 | 0.2995324E-01 | 0.2075938E+00 | -0.2724854E+00 | -0.6489168E-01 |
| 67 | -1.808603 | 2.788330 | -0.579165 | 0.1458059E+00 | 0.6124748E+00 | 0.1201376E+01 | 0.4544474E+01 | 0.1144457E-01 | 0.2180531E+00 | -0.2829875E+00 | -0.6493443E-01 |
| 68 | 1.686944 | -1.692313 | 0.494086 | 0.3963083E-01 | 0.1571387E+00 | 0.5714535E-01 | 0.2020159E+01 | 0.1111962E-01 | 0.3941665E-01 | -0.3954864E-01 | -0.1319869E-03 |
| 69 | -1.686904 | -0.490070 | -1.688366 | 0.3935966E-01 | 0.1560810E+00 | 0.5626941E-01 | 0.2010707E+01 | 0.1127288E-01 | 0.3908988E-01 | -0.3915951E-01 | -0.6963076E-04 |
| 75 | -0.357905 | 0.363692 | 0.363544 | 0.2025763E+00 | 0.7269677E+00 | 0.2352889E+01 | 0.6623369E+01 | 0.7783656E-04 | 0.3217852E+00 | -0.4618286E+00 | -0.1400433E+00 |
| 80 | -0.064468 | 3.196969 | -3.205823 | 0.2434330E+00 | 0.8551514E+00 | 0.3103916E+01 | 0.7647790E+01 | 0.2956879E-03 | 0.4150260E+00 | -0.6162641E+00 | -0.2012381E+00 |
| 83 | 0.494559 | 1.692412 | -1.697770 | 0.3453897E-01 | 0.1431270E+00 | 0.4483251E-01 | 0.1763629E+01 | 0.7698883E-02 | 0.3437212E-01 | -0.3296250E-01 | 0.1409628E-02 |
| 94 | 1.978078 | -0.840356 | 2.973046 | 0.1423315E+00 | 0.5670328E+00 | 0.1083190E+01 | 0.4715274E+01 | 0.2864817E-01 | 0.2059103E+00 | -0.2700623E+00 | -0.6415206E-01 |
| 95 | 1.806657 | -0.575811 | -2.779308 | 0.1439213E+00 | 0.6081711E+00 | 0.1175709E+01 | 0.4478463E+01 | 0.8800473E-02 | 0.2148482E+00 | -0.2776536E+00 | -0.6280540E-01 |
| 97 | 1.686986 | -0.491445 | 1.690453 | 0.3965119E-01 | 0.1571250E+00 | 0.5718509E-01 | 0.2022064E+01 | 0.1094145E-01 | 0.3942570E-01 | -0.3957015E-01 | -0.1444505E-03 |
| 99 | 0.487460 | -1.689659 | 1.691145 | 0.4064702E-01 | 0.1620253E+00 | 0.6118801E-01 | 0.2043673E+01 | 0.1073306E-01 | 0.4080117E-01 | -0.4109601E-01 | -0.2948393E-03 |
| 100 | 3.191750 | 3.198587 | 0.056751 | 0.2539171E+00 | 0.9147673E+00 | 0.3456712E+01 | 0.7669888E+01 | 0.1078917E-02 | 0.4448013E+00 | -0.6609108E+00 | -0.2161095E+00 |
| 101 | 2.777527 | 1.808265 | 0.573733 | 0.1408073E+00 | 0.5945078E+00 | 0.1119918E+01 | 0.4417376E+01 | 0.8556074E-02 | 0.2085081E+00 | -0.2683893E+00 | -0.5988120E-01 |
| 103 | -3.201861 | 0.055893 | -3.198505 | 0.2542386E+00 | 0.9130717E+00 | 0.3457728E+01 | 0.7700354E+01 | 0.1042452E-02 | 0.4451359E+00 | -0.6620039E+00 | -0.2168680E+00 |
| 104 | -3.200476 | -0.058204 | 3.196905 | 0.2543941E+00 | 0.9133768E+00 | 0.3460996E+01 | 0.7705633E+01 | 0.8951655E-03 | 0.4454856E+00 | -0.6626270E+00 | -0.2171414E+00 |
| 105 | -2.783118 | -0.576604 | 1.809012 | 0.1423325E+00 | 0.6009765E+00 | 0.1146727E+01 | 0.4449000E+01 | 0.9101241E-02 | 0.2115688E+00 | -0.2728934E+00 | -0.6132465E-01 |
| 106 | -2.780695 | 0.576680 | -1.811294 | 0.1424508E+00 | 0.6019559E+00 | 0.1149636E+01 | 0.4447918E+01 | 0.9154585E-02 | 0.2118864E+00 | -0.2732839E+00 | -0.6139746E-01 |
| 107 | -2.972893 | 0.840793 | 1.974410 | 0.1446457E+00 | 0.5769341E+00 | 0.1123263E+01 | 0.4760612E+01 | 0.3072673E-01 | 0.2105956E+00 | -0.2769578E+00 | -0.6636212E-01 |
| 109 | -1.685994 | 0.490739 | 1.686884 | 0.3930826E-01 | 0.1556742E+00 | 0.5597825E-01 | 0.2011576E+01 | 0.1105770E-01 | 0.3899362E-01 | -0.3906871E-01 | -0.7508433E-04 |
| 110 | -1.976630 | -2.972764 | -0.839886 | 0.1424281E+00 | 0.5679700E+00 | 0.1085896E+01 | 0.4712814E+01 | 0.2856994E-01 | 0.2061924E+00 | -0.2703923E+00 | -0.6419988E-01 |
| 113 | -1.815415 | 0.577917 | -2.786829 | 0.1429509E+00 | 0.6004476E+00 | 0.1151429E+01 | 0.4485213E+01 | 0.1090180E-01 | 0.2122886E+00 | -0.2744652E+00 | -0.6217666E-01 |
| 117 | -1.976883 | 0.839885 | 2.973885 | 0.1441371E+00 | 0.5749794E+00 | 0.1115169E+01 | 0.4748834E+01 | 0.2990521E-01 | 0.2096000E+00 | -0.2754551E+00 | -0.6585513E-01 |
| 118 | -0.839840 | 2.972194 | 1.979948 | 0.1435607E+00 | 0.5725050E+00 | 0.1104979E+01 | 0.4737614E+01 | 0.2968833E-01 | 0.2084303E+00 | -0.2737344E+00 | -0.6530407E-01 |
| 119 | -0.486638 | -1.687919 | -1.686147 | 0.3978234E-01 | 0.1578794E+00 | 0.5779600E-01 | 0.2023507E+01 | 0.1060573E-01 | 0.3962450E-01 | -0.3977914E-01 | -0.1546388E-03 |
| 121 | -0.577331 | -1.808932 | 2.781610 | 0.1435811E+00 | 0.6063660E+00 | 0.1168649E+01 | 0.4474114E+01 | 0.8995392E-02 | 0.2141006E+00 | -0.2766097E+00 | -0.6250911E-01 |
| 123 | 0.577556 | 1.807644 | 2.785807 | 0.1427929E+00 | 0.6025785E+00 | 0.1153719E+01 | 0.4461121E+01 | 0.8762650E-02 | 0.2124371E+00 | -0.2742295E+00 | -0.6179244E-01 |
| 124 | 0.833927 | 1.986048 | -2.976528 | 0.1335417E+00 | 0.5297894E+00 | 0.9265723E+00 | 0.4538070E+01 | 0.4205597E-01 | 0.1884741E+00 | -0.2445009E+00 | -0.5602678E-01 |
| 128 | 1.976060 | -2.976570 | 0.842176 | 0.1437953E+00 | 0.5730429E+00 | 0.1107887E+01 | 0.4746068E+01 | 0.3037107E-01 | 0.2088280E+00 | -0.2743953E+00 | -0.6556727E-01 |
| 129 | 2.781161 | -0.578787 | -1.805596 | 0.1429853E+00 | 0.6040273E+00 | 0.1158513E+01 | 0.4460420E+01 | 0.8512439E-02 | 0.2129302E+00 | -0.2748536E+00 | -0.6192337E-01 |
| 130 | 3.195074 | -0.061119 | -3.193652 | 0.2539202E+00 | 0.9148874E+00 | 0.3457067E+01 | 0.7669040E+01 | 0.9417743E-03 | 0.4448274E+00 | -0.6609330E+00 | -0.2161056E+00 |
| 131 | 3.200611 | 0.061759 | 3.196605 | 0.2542944E+00 | 0.9135196E+00 | 0.3459254E+01 | 0.7699398E+01 | 0.9059740E-03 | 0.4453179E+00 | -0.6622559E+00 | -0.2169380E+00 |
| 132 | 2.972800 | 0.841342 | -1.974612 | 0.1429674E+00 | 0.5703494E+00 | 0.1095879E+01 | 0.4722810E+01 | 0.3032965E-01 | 0.2072937E+00 | -0.2720001E+00 | -0.6470639E-01 |
| 133 | 2.781490 | 0.576342 | 1.808321 | 0.1448130E+00 | 0.6110578E+00 | 0.1188953E+01 | 0.4503431E+01 | 0.9162165E-02 | 0.2165037E+00 | -0.2802429E+00 | -0.6373920E-01 |
| 134 | 1.693027 | 0.483101 | -1.680881 | 0.4079625E-01 | 0.1624274E+00 | 0.6173556E-01 | 0.2051103E+01 | 0.1038154E-01 | 0.4095271E-01 | -0.4129857E-01 | -0.3458560E-03 |
| 135 | -3.194394 | 3.201962 | -0.061159 | 0.2541630E+00 | 0.9129419E+00 | 0.3455905E+01 | 0.7697631E+01 | 0.1132021E-02 | 0.4449691E+00 | -0.6617027E+00 | -0.2167336E+00 |
| 137 | -0.485633 | 1.687683 | 1.688412 | 0.3972114E-01 | 0.1576255E+00 | 0.5758178E-01 | 0.2021573E+01 | 0.1057918E-01 | 0.3954807E-01 | -0.3968975E-01 | -0.1416851E-03 |
| 138 | -1.682813 | 1.690342 | 0.486993 | 0.3945988E-01 | 0.1564527E+00 | 0.5661906E-01 | 0.2014450E+01 | 0.1088959E-01 | 0.3920736E-01 | -0.3930156E-01 | -0.9419738E-04 |
| 139 | -0.580590 | 1.822562 | -2.791401 | 0.1337809E+00 | 0.5646652E+00 | 0.9860432E+00 | 0.4270504E+01 | 0.1274813E-01 | 0.1945861E+00 | -0.2480059E+00 | -0.5341978E-01 |
| 140 | -0.576629 | 2.787362 | -1.824839 | 0.1311157E+00 | 0.5524557E+00 | 0.9425252E+00 | 0.4220916E+01 | 0.9436342E-02 | 0.1892372E+00 | -0.2403604E+00 | -0.5112324E-01 |
| 141 | -0.839756 | 1.974142 | 2.975212 | 0.1428947E+00 | 0.5700086E+00 | 0.1093952E+01 | 0.4721631E+01 | 0.2917354E-01 | 0.2071419E+00 | -0.2717816E+00 | -0.6463972E-01 |
| 142 | 0.365504 | -0.366849 | 0.366619 | 0.2021734E+00 | 0.7239924E+00 | 0.2337999E+01 | 0.6628561E+01 | 0.9217755E-03 | 0.3206249E+00 | -0.4602517E+00 | -0.1396268E+00 |
| 144 | 1.691209 | 1.683054 | -0.486616 | 0.4071469E-01 | 0.1621734E+00 | 0.6146050E-01 | 0.2047476E+01 | 0.1018973E-01 | 0.4086415E-01 | -0.4118495E-01 | -0.3208037E-03 |
| 146 | 1.973582 | 2.975611 | -0.842708 | 0.1464694E+00 | 0.5823665E+00 | 0.1152148E+01 | 0.4815725E+01 | 0.3449663E-01 | 0.2139160E+00 | -0.2822403E+00 | -0.6832433E-01 |
| 147 | 1.806065 | 2.781890 | 0.576887 | 0.1425121E+00 | 0.6023851E+00 | 0.1151309E+01 | 0.4447935E+01 | 0.9023421E-02 | 0.2120379E+00 | -0.2734796E+00 | -0.6144164E-01 |
| 148 | 2.971342 | 1.977887 | -0.843102 | 0.1435432E+00 | 0.5723677E+00 | 0.1105393E+01 | 0.4737791E+01 | 0.3011025E-01 | 0.2083845E+00 | -0.2736772E+00 | -0.6529263E-01 |
| 149 | 3.198775 | -3.201598 | -0.056805 | 0.2543546E+00 | 0.9137212E+00 | 0.3461005E+01 | 0.7700734E+01 | 0.8797458E-03 | 0.4454670E+00 | -0.6625038E+00 | -0.2170367E+00 |
| 151 | 0.061196 | 3.196375 | 3.201729 | 0.2543392E+00 | 0.9138055E+00 | 0.3460979E+01 | 0.7699248E+01 | 0.8603430E-03 | 0.4454516E+00 | -0.6624517E+00 | -0.2170002E+00 |
| 153 | 0.374108 | 0.359579 | -0.360207 | 0.2043808E+00 | 0.7450544E+00 | 0.2432592E+01 | 0.6558813E+01 | 0.3747135E-02 | 0.3277871E+00 | -0.4693106E+00 | -0.1415235E+00 |
| 154 | 2.973998 | -0.841831 | 1.977060 | 0.1424732E+00 | 0.5681091E+00 | 0.1086531E+01 | 0.4714150E+01 | 0.2902388E-01 | 0.2062745E+00 | -0.2705217E+00 | -0.6424722E-01 |
| 155 | 2.783100 | -1.812182 | -0.573647 | 0.1429767E+00 | 0.6032148E+00 | 0.1156683E+01 | 0.4465978E+01 | 0.9274524E-02 | 0.2127835E+00 | -0.2747632E+00 | -0.6197977E-01 |
| 156 | -1.808605 | -2.783796 | 0.578229 | 0.1441119E+00 | 0.6082235E+00 | 0.1177100E+01 | 0.4487970E+01 | 0.9022509E-02 | 0.2151076E+00 | -0.2781594E+00 | -0.6305175E-01 |
| 157 | -0.839269 | -1.975350 | -2.972160 | 0.1421788E+00 | 0.5668362E+00 | 0.1081550E+01 | 0.4708477E+01 | 0.2826382E-01 | 0.2056783E+00 | -0.2696476E+00 | -0.6396929E-01 |
| 159 | 0.842193 | -1.976259 | 2.974306 | 0.1441377E+00 | 0.5744105E+00 | 0.1113689E+01 | 0.4753571E+01 | 0.3128357E-01 | 0.2095059E+00 | -0.2754093E+00 | -0.6590332E-01 |
| 160 | 0.575586 | -1.808276 | -2.780515 | 0.1424874E+00 | 0.6011281E+00 | 0.1148613E+01 | 0.4455949E+01 | 0.8465174E-02 | 0.2117962E+00 | -0.2733104E+00 | -0.6151417E-01 |
| 161 | 1.977759 | 0.841549 | -2.971357 | 0.1433601E+00 | 0.5696808E+00 | 0.1099212E+01 | 0.4750021E+01 | 0.3099793E-01 | 0.2076966E+00 | -0.2729731E+00 | -0.6527643E-01 |
| 162 | 2.974287 | -1.979756 | 0.843416 | 0.1444384E+00 | 0.5759858E+00 | 0.1119805E+01 | 0.4757065E+01 | 0.3050181E-01 | 0.2101644E+00 | -0.2763323E+00 | -0.6616792E-01 |
| 163 | -0.840919 | -2.973355 | -1.976389 | 0.1444343E+00 | 0.5762167E+00 | 0.1120154E+01 | 0.4754934E+01 | 0.3060213E-01 | 0.2101974E+00 | -0.2763407E+00 | -0.6614328E-01 |
| 164 | -0.575719 | -2.782407 | 1.809554 | 0.1420469E+00 | 0.5993805E+00 | 0.1140945E+01 | 0.4445937E+01 | 0.8730949E-02 | 0.2109304E+00 | -0.2720157E+00 | -0.6108528E-01 |
| 165 | -0.059813 | -3.195730 | 3.199702 | 0.2541909E+00 | 0.9147177E+00 | 0.3460652E+01 | 0.7684096E+01 | 0.8940110E-03 | 0.4453188E+00 | -0.6619581E+00 | -0.2166393E+00 |
| 166 | -1.811101 | -0.576190 | 2.780728 | 0.1425082E+00 | 0.6015480E+00 | 0.1149312E+01 | 0.4453920E+01 | 0.8981676E-02 | 0.2118933E+00 | -0.2733996E+00 | -0.6150628E-01 |
| 167 | -0.358545 | -0.363707 | -0.363137 | 0.2025884E+00 | 0.7272187E+00 | 0.2353904E+01 | 0.6621744E+01 | 0.8797983E-04 | 0.3218471E+00 | -0.4618896E+00 | -0.1400424E+00 |
| 168 | -2.972514 | -1.976831 | -0.837856 | 0.1427360E+00 | 0.5693871E+00 | 0.1091393E+01 | 0.4718040E+01 | 0.2867245E-01 | 0.2068308E+00 | -0.2713148E+00 | -0.6448403E-01 |
| 169 | 0.830993 | 2.973142 | -1.988258 | 0.1304864E+00 | 0.5168857E+00 | 0.8794883E+00 | 0.4475352E+01 | 0.3803808E-01 | 0.1825328E+00 | -0.2358443E+00 | -0.5331141E-01 |
| 170 | -2.974134 | -0.842062 | -1.975982 | 0.1439973E+00 | 0.5747098E+00 | 0.1112781E+01 | 0.4743386E+01 | 0.3005572E-01 | 0.2093712E+00 | -0.2750650E+00 | -0.6569378E-01 |
| 171 | 0.577054 | 2.781255 | 1.812804 | 0.1440383E+00 | 0.6081161E+00 | 0.1176957E+01 | 0.4484940E+01 | 0.8529953E-02 | 0.2149928E+00 | -0.2779567E+00 | -0.6296383E-01 |
| 172 | 1.810208 | 0.576466 | 2.784278 | 0.1434153E+00 | 0.6051582E+00 | 0.1164980E+01 | 0.4474417E+01 | 0.8947125E-02 | 0.2136818E+00 | -0.2760740E+00 | -0.6239224E-01 |
| 173 | 0.061371 | -3.198374 | -3.196870 | 0.2543222E+00 | 0.9138251E+00 | 0.3460679E+01 | 0.7698222E+01 | 0.8504084E-03 | 0.4454221E+00 | -0.6623878E+00 | -0.2169658E+00 |
| 174 | -1.976544 | -0.840459 | -2.974281 | 0.1445502E+00 | 0.5766272E+00 | 0.1121826E+01 | 0.4757906E+01 | 0.3100447E-01 | 0.2104186E+00 | -0.2766804E+00 | -0.6626182E-01 |
| 175 | 0.577680 | -2.783040 | -1.808651 | 0.1441902E+00 | 0.6088469E+00 | 0.1179248E+01 | 0.4487434E+01 | 0.9025115E-02 | 0.2153145E+00 | -0.2784172E+00 | -0.6310275E-01 |
| 176 | 0.840080 | -2.974258 | 1.976743 | 0.1429062E+00 | 0.5695117E+00 | 0.1093298E+01 | 0.4726385E+01 | 0.2949007E-01 | 0.2070741E+00 | -0.2717703E+00 | -0.6469618E-01 |
| 177 | 1.810489 | -2.783618 | -0.575302 | 0.1419333E+00 | 0.5991208E+00 | 0.1139324E+01 | 0.4441938E+01 | 0.9048664E-02 | 0.2107392E+00 | -0.2716981E+00 | -0.6095898E-01 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 57 | -0.541864 | -1.687909 | 0.538195 | 0.8696522E-02 | 0.3629685E-01 | 0.1040412E-02 | 0.6982114E+00 | -0.1434042E+01 | 0.7105428E-02 | -0.5136644E-02 | 0.1968784E-02 |
| 60 | -1.992820 | 1.992500 | 1.994596 | 0.1266633E-01 | 0.6008783E-01 | 0.2142515E-02 | 0.7893047E+00 | -0.1154228E+01 | 0.1199079E-01 | -0.8959619E-02 | 0.3031169E-02 |
| 64 | -1.751539 | 1.766170 | -1.763976 | 0.1228704E-01 | 0.6214464E-01 | 0.2570967E-02 | 0.7254737E+00 | -0.1247279E+01 | 0.1223595E-01 | -0.8935745E-02 | 0.3300207E-02 |
| 65 | -0.525747 | 1.691402 | -0.555784 | 0.8399728E-02 | 0.3474407E-01 | 0.9686187E-03 | 0.6884005E+00 | -0.1451590E+01 | 0.6787254E-02 | -0.4888492E-02 | 0.1898763E-02 |
| 66 | -1.183517 | 2.112566 | 1.176631 | 0.2541644E-01 | 0.1027015E+00 | 0.1510765E-01 | 0.1474216E+01 | -0.6913291E+01 | 0.2342541E-01 | -0.2117546E-01 | 0.2249951E-02 |
| 70 | -1.192187 | -2.111414 | -1.168312 | 0.2538876E-01 | 0.1024572E+00 | 0.1501976E-01 | 0.1475048E+01 | -0.6791201E+01 | 0.2337326E-01 | -0.2113222E-01 | 0.2241047E-02 |
| 71 | -1.993582 | -1.992646 | -1.994115 | 0.1266707E-01 | 0.6008679E-01 | 0.2142569E-02 | 0.7893949E+00 | -0.1154211E+01 | 0.1199081E-01 | -0.8959915E-02 | 0.3030891E-02 |
| 73 | 0.090499 | 0.103738 | -2.910020 | 0.4900410E-02 | 0.2017383E-01 | 0.4834975E-03 | 0.4829241E+00 | -0.4258270E+01 | 0.3768239E-02 | -0.2493021E-02 | 0.1275218E-02 |
| 74 | -0.529955 | 0.555812 | -1.691780 | 0.8352230E-02 | 0.3451153E-01 | 0.9555264E-03 | 0.6865198E+00 | -0.1451391E+01 | 0.6739123E-02 | -0.4850364E-02 | 0.1888759E-02 |
| 77 | 0.543340 | -0.543164 | -1.682122 | 0.8762822E-02 | 0.3650247E-01 | 0.1056343E-02 | 0.7031224E+00 | -0.1438457E+01 | 0.7153149E-02 | -0.5180681E-02 | 0.1972468E-02 |
| 78 | 1.193956 | -2.117320 | 1.169906 | 0.2564012E-01 | 0.1036733E+00 | 0.1538660E-01 | 0.1481879E+01 | -0.6809641E+01 | 0.2368020E-01 | -0.2144206E-01 | 0.2238139E-02 |
| 79 | 0.543121 | 0.538628 | 1.688204 | 0.8675830E-02 | 0.3612247E-01 | 0.1033123E-02 | 0.6988020E+00 | -0.1436769E+01 | 0.7072180E-02 | -0.5113743E-02 | 0.1958437E-02 |
| 81 | 0.543367 | -1.686828 | -0.538561 | 0.8692157E-02 | 0.3621044E-01 | 0.1039299E-02 | 0.6992923E+00 | -0.1437988E+01 | 0.7090142E-02 | -0.5127676E-02 | 0.1962466E-02 |
| 82 | 0.547432 | 1.682952 | 0.542663 | 0.8717133E-02 | 0.3628585E-01 | 0.1043443E-02 | 0.7011841E+00 | -0.1438023E+01 | 0.7107769E-02 | -0.5144075E-02 | 0.1963693E-02 |
| 84 | 0.096600 | 2.911508 | -0.100634 | 0.4908240E-02 | 0.2020965E-01 | 0.4829138E-03 | 0.4833525E+00 | -0.4031758E+01 | 0.3775291E-02 | -0.2498170E-02 | 0.1277121E-02 |
| 86 | 1.755727 | -1.755620 | -1.755858 | 0.1241993E-01 | 0.6277974E-01 | 0.2622419E-02 | 0.7311261E+00 | -0.1241965E+01 | 0.1237579E-01 | -0.9056637E-02 | 0.3319149E-02 |
| 87 | 1.992322 | -1.995183 | 1.993244 | 0.1266969E-01 | 0.6008519E-01 | 0.2131930E-02 | 0.7896885E+00 | -0.1150268E+01 | 0.1199122E-01 | -0.8961148E-02 | 0.3030075E-02 |
| 90 | 1.202255 | -1.162940 | 2.116018 | 0.2567702E-01 | 0.1038672E+00 | 0.1544895E-01 | 0.1482663E+01 | -0.6837249E+01 | 0.2372787E-01 | -0.2148893E-01 | 0.2238933E-02 |
| 91 | 1.689258 | -0.554281 | -0.528109 | 0.8774268E-02 | 0.3656676E-01 | 0.1060513E-02 | 0.7034148E+00 | -0.1438785E+01 | 0.7166194E-02 | -0.5190697E-02 | 0.1975497E-02 |
| 92 | 2.111480 | -1.180713 | 1.189350 | 0.2541221E-01 | 0.1024434E+00 | 0.1502217E-01 | 0.1477520E+01 | -0.6786012E+01 | 0.2338066E-01 | -0.2115046E-01 | 0.2230193E-02 |
| 96 | 2.120129 | 1.178752 | -1.178309 | 0.2581402E-01 | 0.1046413E+00 | 0.1565264E-01 | 0.1484806E+01 | -0.6677536E+01 | 0.2391404E-01 | -0.2166777E-01 | 0.2246274E-02 |
| 98 | 1.687502 | 0.527814 | 0.551722 | 0.8816372E-02 | 0.3677597E-01 | 0.1073942E-02 | 0.7050158E+00 | -0.1440097E+01 | 0.7209646E-02 | -0.5225300E-02 | 0.1984346E-02 |
| 108 | -1.681918 | 0.541320 | -0.541065 | 0.8639279E-02 | 0.3606051E-01 | 0.1029223E-02 | 0.6950945E+00 | -0.1436446E+01 | 0.7054478E-02 | -0.5093830E-02 | 0.1960648E-02 |
| 112 | -1.683659 | -0.539767 | 0.542307 | 0.8624603E-02 | 0.3588323E-01 | 0.1019415E-02 | 0.6965519E+00 | -0.1436764E+01 | 0.7021977E-02 | -0.5073147E-02 | 0.1948830E-02 |
| 114 | -1.182437 | 1.176423 | 2.112208 | 0.2534657E-01 | 0.1022387E+00 | 0.1495106E-01 | 0.1474110E+01 | -0.6762619E+01 | 0.2331942E-01 | -0.2107916E-01 | 0.2240266E-02 |
| 115 | -2.108424 | 1.186616 | 1.173715 | 0.2534287E-01 | 0.1023583E+00 | 0.1501047E-01 | 0.1472029E+01 | -0.6949019E+01 | 0.2333782E-01 | -0.2108606E-01 | 0.2251761E-02 |
| 116 | -1.756444 | -1.758084 | 1.754994 | 0.1243896E-01 | 0.6292930E-01 | 0.2634765E-02 | 0.7312523E+00 | -0.1242280E+01 | 0.1240560E-01 | -0.9078875E-02 | 0.3326725E-02 |
| 120 | -0.543206 | -0.537496 | 1.686056 | 0.8704773E-02 | 0.3633874E-01 | 0.1044196E-02 | 0.6985096E+00 | -0.1435506E+01 | 0.7114080E-02 | -0.5143475E-02 | 0.1970605E-02 |
| 125 | 1.039249 | 1.328455 | -2.102556 | 0.2414606E-01 | 0.9587716E-01 | 0.1221197E-01 | 0.1449801E+01 | -0.3649123E+01 | 0.2177131E-01 | -0.1957333E-01 | 0.2197978E-02 |
| 126 | 1.991486 | 2.004255 | -2.002402 | 0.1247522E-01 | 0.5921042E-01 | 0.2095332E-02 | 0.7809597E+00 | -0.1164409E+01 | 0.1179511E-01 | -0.8787615E-02 | 0.3007495E-02 |
| 127 | 1.755056 | 1.754425 | 1.758537 | 0.1241879E-01 | 0.6277098E-01 | 0.2621740E-02 | 0.7311166E+00 | -0.1242658E+01 | 0.1237404E-01 | -0.9055324E-02 | 0.3318711E-02 |
| 145 | 1.032509 | 2.101839 | -1.335117 | 0.2406145E-01 | 0.9531972E-01 | 0.1195521E-01 | 0.1449773E+01 | -0.3464703E+01 | 0.2164462E-01 | -0.1945931E-01 | 0.2185311E-02 |
| 152 | -2.110047 | -1.184014 | -1.176671 | 0.2530315E-01 | 0.1021351E+00 | 0.1493364E-01 | 0.1471394E+01 | -0.6874771E+01 | 0.2328422E-01 | -0.2103467E-01 | 0.2249550E-02 |
| 158 | -1.179868 | -1.179040 | -2.112019 | 0.2540091E-01 | 0.1026067E+00 | 0.1507654E-01 | 0.1474074E+01 | -0.6890130E+01 | 0.2340321E-01 | -0.2115473E-01 | 0.2248480E-02 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 61 | 0.004664 | 0.020849 | -2.357503 | 0.4336700E-02 | 0.1792643E-01 | 0.1563535E-03 | 0.4433209E+00 | -0.3013114E+00 | 0.3318871E-02 | -0.2156133E-02 | 0.1162738E-02 |
| 62 | -1.090570 | 1.115657 | -1.117770 | 0.4872160E-02 | 0.1993182E-01 | 0.1442958E-03 | 0.4841006E+00 | -0.4152903E-01 | 0.3724011E-02 | -0.2465068E-02 | 0.1258943E-02 |
| 72 | -0.000029 | -2.356078 | -0.001125 | 0.4428118E-02 | 0.1835757E-01 | 0.1631451E-03 | 0.4482256E+00 | -0.2779373E+00 | 0.3402442E-02 | -0.2215492E-02 | 0.1186950E-02 |
| 76 | -0.001903 | 0.001662 | 2.356092 | 0.4424725E-02 | 0.1834252E-01 | 0.1629015E-03 | 0.4480206E+00 | -0.2772523E+00 | 0.3399496E-02 | -0.2213362E-02 | 0.1186134E-02 |
| 85 | 0.012587 | 2.357211 | -0.019729 | 0.4341638E-02 | 0.1794498E-01 | 0.1564804E-03 | 0.4437034E+00 | -0.3051973E+00 | 0.3322591E-02 | -0.2158936E-02 | 0.1163655E-02 |
| 88 | 1.108934 | -1.113386 | -1.104261 | 0.5017611E-02 | 0.2064311E-01 | 0.1537314E-03 | 0.4909077E+00 | -0.2501270E-01 | 0.3862762E-02 | -0.2564747E-02 | 0.1298015E-02 |
| 89 | 1.839761 | -1.841599 | 1.840250 | 0.1242264E-01 | 0.5717026E-01 | 0.1303290E-02 | 0.8031546E+00 | -0.7135989E+00 | 0.1144157E-01 | -0.8590569E-02 | 0.2850999E-02 |
| 93 | 2.359405 | -0.016445 | 0.013656 | 0.4468277E-02 | 0.1850984E-01 | 0.1672863E-03 | 0.4512779E+00 | -0.2827343E+00 | 0.3433018E-02 | -0.2238577E-02 | 0.1194442E-02 |
| 102 | -2.352858 | 0.001623 | 0.000727 | 0.4390634E-02 | 0.1818929E-01 | 0.1603297E-03 | 0.4460082E+00 | -0.2747582E+00 | 0.3369573E-02 | -0.2191822E-02 | 0.1177751E-02 |
| 111 | -1.108260 | -1.106473 | 1.105608 | 0.4977239E-02 | 0.2050439E-01 | 0.1517678E-03 | 0.4876189E+00 | -0.1442883E-01 | 0.3833995E-02 | -0.2541893E-02 | 0.1292102E-02 |
| 122 | 1.106621 | 1.106186 | 1.113934 | 0.5014071E-02 | 0.2062665E-01 | 0.1534815E-03 | 0.4907217E+00 | -0.2054433E-01 | 0.3859522E-02 | -0.2562383E-02 | 0.1297140E-02 |
| 136 | -1.833181 | 1.833659 | 1.834951 | 0.1238879E-01 | 0.5692827E-01 | 0.1280570E-02 | 0.8029098E+00 | -0.6983049E+00 | 0.1139256E-01 | -0.8553045E-02 | 0.2839511E-02 |
| 143 | 1.821968 | 1.840382 | -1.839417 | 0.1216880E-01 | 0.5585628E-01 | 0.1223982E-02 | 0.7942447E+00 | -0.6659512E+00 | 0.1115786E-01 | -0.8351653E-02 | 0.2806209E-02 |
| 150 | -1.834213 | -1.833573 | -1.834195 | 0.1238914E-01 | 0.5692293E-01 | 0.1280176E-02 | 0.8030224E+00 | -0.6982732E+00 | 0.1139175E-01 | -0.8552776E-02 | 0.2838978E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 99 | 1 | 13 | 2.456041 | 2.457078 | 29 |
| 2 | 121 | 1 | 24 | 1.928673 | 1.929097 | 25 |
| 3 | 164 | 1 | 26 | 1.932990 | 1.933365 | 23 |
| 4 | 159 | 1 | 33 | 1.937760 | 1.938392 | 23 |
| 5 | 176 | 1 | 39 | 1.941143 | 1.941779 | 23 |
| 6 | 165 | 1 | 41 | 1.722310 | 1.722312 | 20 |
| 7 | 119 | 2 | 14 | 2.465943 | 2.466963 | 29 |
| 8 | 160 | 2 | 21 | 1.931800 | 1.932175 | 23 |
| 9 | 175 | 2 | 28 | 1.927007 | 1.927385 | 23 |
| 10 | 157 | 2 | 36 | 1.943053 | 1.943694 | 23 |
| 11 | 163 | 2 | 37 | 1.936771 | 1.937403 | 23 |
| 12 | 173 | 2 | 42 | 1.722139 | 1.722141 | 21 |
| 13 | 83 | 3 | 15 | 2.504154 | 2.505088 | 29 |
| 14 | 139 | 3 | 23 | 1.932563 | 1.933112 | 27 |
| 15 | 140 | 3 | 25 | 1.940820 | 1.941361 | 25 |
| 16 | 124 | 3 | 34 | 1.944388 | 1.945213 | 23 |
| 17 | 169 | 3 | 40 | 1.953916 | 1.954751 | 23 |
| 18 | 80 | 3 | 43 | 1.711735 | 1.711744 | 22 |
| 19 | 137 | 4 | 16 | 2.466541 | 2.467562 | 29 |
| 20 | 123 | 4 | 22 | 1.930916 | 1.931341 | 26 |
| 21 | 171 | 4 | 27 | 1.927469 | 1.927842 | 23 |
| 22 | 141 | 4 | 35 | 1.941011 | 1.941688 | 27 |
| 23 | 118 | 4 | 38 | 1.939210 | 1.939842 | 23 |
| 24 | 151 | 4 | 44 | 1.722112 | 1.722117 | 21 |
| 25 | 68 | 5 | 13 | 2.467965 | 2.468976 | 29 |
| 26 | 155 | 5 | 18 | 1.930464 | 1.930840 | 23 |
| 27 | 177 | 5 | 28 | 1.933245 | 1.933619 | 23 |
| 28 | 162 | 5 | 29 | 1.936789 | 1.937419 | 23 |
| 29 | 128 | 5 | 39 | 1.938693 | 1.939330 | 23 |
| 30 | 149 | 5 | 45 | 1.722093 | 1.722094 | 20 |
| 31 | 144 | 6 | 15 | 2.454843 | 2.455906 | 29 |
| 32 | 101 | 6 | 20 | 1.936453 | 1.936876 | 26 |
| 33 | 147 | 6 | 27 | 1.931462 | 1.931838 | 23 |
| 34 | 148 | 6 | 31 | 1.939397 | 1.940022 | 23 |
| 35 | 146 | 6 | 40 | 1.931985 | 1.932600 | 23 |
| 36 | 100 | 6 | 46 | 1.722680 | 1.722685 | 24 |
| 37 | 138 | 7 | 16 | 2.469331 | 2.470340 | 29 |
| 38 | 58 | 7 | 19 | 1.930188 | 1.930551 | 23 |
| 39 | 67 | 7 | 25 | 1.923351 | 1.923813 | 25 |
| 40 | 59 | 7 | 32 | 1.943853 | 1.944488 | 23 |
| 41 | 63 | 7 | 38 | 1.940356 | 1.940992 | 23 |
| 42 | 135 | 7 | 47 | 1.722372 | 1.722375 | 22 |
| 43 | 54 | 8 | 14 | 2.471063 | 2.472073 | 29 |
| 44 | 55 | 8 | 17 | 1.926847 | 1.927267 | 25 |
| 45 | 156 | 8 | 26 | 1.927322 | 1.927700 | 23 |
| 46 | 168 | 8 | 30 | 1.941443 | 1.942083 | 23 |
| 47 | 110 | 8 | 37 | 1.942377 | 1.943054 | 27 |
| 48 | 56 | 8 | 48 | 1.722059 | 1.722062 | 23 |
| 49 | 69 | 9 | 14 | 2.470360 | 2.471371 | 29 |
| 50 | 106 | 9 | 19 | 1.931667 | 1.932037 | 23 |
| 51 | 113 | 9 | 23 | 1.931111 | 1.931524 | 23 |
| 52 | 170 | 9 | 30 | 1.937904 | 1.938533 | 23 |
| 53 | 174 | 9 | 36 | 1.936416 | 1.937049 | 23 |
| 54 | 103 | 9 | 49 | 1.722256 | 1.722259 | 23 |
| 55 | 109 | 10 | 16 | 2.471361 | 2.472372 | 29 |
| 56 | 105 | 10 | 17 | 1.932073 | 1.932450 | 23 |
| 57 | 166 | 10 | 24 | 1.931684 | 1.932058 | 23 |
| 58 | 107 | 10 | 32 | 1.936197 | 1.936872 | 26 |
| 59 | 117 | 10 | 35 | 1.937557 | 1.938187 | 23 |
| 60 | 104 | 10 | 50 | 1.722040 | 1.722042 | 20 |
| 61 | 97 | 11 | 13 | 2.467894 | 2.468905 | 29 |
| 62 | 133 | 11 | 20 | 1.925472 | 1.925846 | 23 |
| 63 | 172 | 11 | 22 | 1.929210 | 1.929582 | 23 |
| 64 | 154 | 11 | 29 | 1.942225 | 1.942860 | 23 |
| 65 | 94 | 11 | 33 | 1.942831 | 1.943511 | 26 |
| 66 | 131 | 11 | 51 | 1.722188 | 1.722192 | 22 |
| 67 | 134 | 12 | 15 | 2.454108 | 2.455167 | 29 |
| 68 | 129 | 12 | 18 | 1.930361 | 1.930735 | 23 |
| 69 | 95 | 12 | 21 | 1.927677 | 1.928103 | 27 |
| 70 | 132 | 12 | 31 | 1.940960 | 1.941594 | 23 |
| 71 | 161 | 12 | 34 | 1.940578 | 1.941201 | 23 |
| 72 | 130 | 12 | 52 | 1.722678 | 1.722680 | 20 |
| 73 | 142 | 13 | 53 | 1.557357 | 1.557359 | 20 |
| 74 | 167 | 14 | 53 | 1.556440 | 1.556443 | 21 |
| 75 | 153 | 15 | 53 | 1.552453 | 1.552459 | 20 |
| 76 | 75 | 16 | 53 | 1.556485 | 1.556490 | 21 |
Timing
| Factor | |
|---|---|
| Cpu | 52016.79 |
| System | 388.53 |
| Elapsed | 53774.57 |
Report data
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