GENERAL INFO
| Title: | /PMoW P01Mo04W08O40-0H-iso-322156818 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115112 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | Mo4O40PW8 |
| 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 | 0.59 |
| System | 0.03 |
| Elapsed | 0.67 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.76 |
| System | 0.02 |
| Elapsed | 0.82 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.47 |
| System | 0.01 |
| Elapsed | 0.51 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.36 |
| System | 0.02 |
| Elapsed | 1.46 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -398.9618 | eV |
| Kinetic Energy | 407.5115 | eV |
| Coulomb (Steric+OrbInt) Energy | -81.6687 | eV |
| XC Energy | -374.9223 | eV |
| Solvation | -10.3133 | eV |
| Total Bonding Energy | -458.3546 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000075484 |
| Orthogonalized Fragments: | 0.00056697271280 |
| SCF: | 0.00031939930831 |
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 |
|---|---|---|---|
| -1.01156721 | 0.84769833 | 0.02915036 | 1.32011758 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -6.22260788 | -0.05306576 | 4.13837081 | 0.96649151 | -3.83371200 | 5.25611636 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 3.834797 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 49.353 | 41.581 | 225.961 | 316.895 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 125.345 | 127.122 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 220.183 | 226.145 | |
| G (kJ.mol-1 // kcal.mol-1) | -44085.4 // -10536.7 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| Mo | 0.097673 | -2.553847 | 2.573376 |
| Mo | 0.080947 | 2.536751 | -2.580334 |
| Mo | -0.080706 | 2.554721 | 2.568025 |
| Mo | -2.582656 | -0.099393 | -2.548025 |
| W | -0.102932 | -2.530260 | -2.552521 |
| W | 2.534026 | -2.555133 | 0.100535 |
| W | 2.532054 | 2.560985 | -0.111853 |
| W | -2.529397 | 2.559209 | 0.100500 |
| W | -2.529686 | -2.557003 | -0.088767 |
| W | -2.545160 | 0.103877 | 2.538846 |
| W | 2.550079 | -0.096712 | 2.534708 |
| W | 2.554115 | 0.096683 | -2.534074 |
| O | 0.911948 | -0.893631 | 0.905200 |
| O | -0.881154 | -0.920428 | -0.894774 |
| O | 0.904345 | 0.892406 | -0.899599 |
| O | -0.903603 | 0.888542 | 0.888661 |
| O | -3.011819 | -1.172185 | 1.159438 |
| O | 3.021165 | -1.170218 | -1.160720 |
| O | -3.016045 | 1.182407 | -1.177238 |
| O | 3.004683 | 1.173404 | 1.168919 |
| O | 1.173176 | -1.160250 | -3.018728 |
| O | 1.171847 | 1.163497 | 3.036330 |
| O | -1.179542 | 1.175911 | -3.038437 |
| O | -1.179686 | -1.173767 | 3.020709 |
| O | -1.169753 | 3.025309 | -1.171971 |
| O | -1.169831 | -3.036381 | 1.171458 |
| O | 1.173470 | 3.027946 | 1.180140 |
| O | 1.164815 | -3.016574 | -1.170149 |
| O | 3.384150 | -1.506717 | 1.500334 |
| O | -3.384585 | -1.506395 | -1.498158 |
| O | 3.390793 | 1.500517 | -1.490240 |
| O | -3.384360 | 1.495510 | 1.484933 |
| O | 1.502408 | -1.497952 | 3.391477 |
| O | 1.514256 | 1.499406 | -3.384657 |
| O | -1.504724 | 1.492500 | 3.384666 |
| O | -1.495580 | -1.487193 | -3.391971 |
| O | -1.498456 | -3.384750 | -1.509945 |
| O | -1.497134 | 3.385050 | 1.505522 |
| O | 1.496848 | -3.391770 | 1.502109 |
| O | 1.493296 | 3.386397 | -1.495614 |
| O | -0.195304 | -3.745349 | 3.768051 |
| O | 0.192887 | -3.727398 | -3.756815 |
| O | -0.200656 | 3.736487 | -3.770318 |
| O | 0.203593 | 3.744463 | 3.766392 |
| O | 3.733538 | -3.757693 | -0.191266 |
| O | 3.733806 | 3.760784 | 0.183523 |
| O | -3.731656 | 3.760635 | -0.187307 |
| O | -3.735283 | -3.755740 | 0.195197 |
| O | -3.776391 | 0.190080 | -3.741312 |
| O | -3.752417 | -0.188158 | 3.733924 |
| O | 3.753782 | 0.192338 | 3.734444 |
| O | 3.758052 | -0.194792 | -3.732332 |
| P | 0.006665 | -0.006726 | -0.000192 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 53 |
| 3,-1 | 76 |
| 3,+1 | 36 |
| 3,+3 | 14 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 0.097673 | -2.553847 | 2.573376 | 0.1240648E+06 |
| 2 | 0.080947 | 2.536751 | -2.580334 | 0.1240648E+06 |
| 3 | -0.080706 | 2.554721 | 2.568025 | 0.1240648E+06 |
| 4 | -2.582656 | -0.099393 | -2.548025 | 0.1240648E+06 |
| 5 | -0.102932 | -2.530260 | -2.552521 | 0.4361414E+07 |
| 6 | 2.534026 | -2.555133 | 0.100535 | 0.4361414E+07 |
| 7 | 2.532054 | 2.560985 | -0.111853 | 0.4361414E+07 |
| 8 | -2.529397 | 2.559209 | 0.100500 | 0.4361414E+07 |
| 9 | -2.529686 | -2.557003 | -0.088767 | 0.4361414E+07 |
| 10 | -2.545160 | 0.103877 | 2.538846 | 0.4361414E+07 |
| 11 | 2.550079 | -0.096712 | 2.534708 | 0.4361414E+07 |
| 12 | 2.554115 | 0.096683 | -2.534074 | 0.4361414E+07 |
| 13 | 0.911948 | -0.893631 | 0.905200 | 0.3187773E+03 |
| 14 | -0.881154 | -0.920428 | -0.894774 | 0.3187768E+03 |
| 15 | 0.904345 | 0.892406 | -0.899599 | 0.3187787E+03 |
| 16 | -0.903603 | 0.888542 | 0.888661 | 0.3187783E+03 |
| 17 | -3.011819 | -1.172185 | 1.159438 | 0.3188798E+03 |
| 18 | 3.021165 | -1.170218 | -1.160720 | 0.3188748E+03 |
| 19 | -3.016045 | 1.182407 | -1.177238 | 0.3189545E+03 |
| 20 | 3.004683 | 1.173404 | 1.168919 | 0.3188798E+03 |
| 21 | 1.173176 | -1.160250 | -3.018728 | 0.3188753E+03 |
| 22 | 1.171847 | 1.163497 | 3.036330 | 0.3189514E+03 |
| 23 | -1.179542 | 1.175911 | -3.038437 | 0.3190256E+03 |
| 24 | -1.179686 | -1.173767 | 3.020709 | 0.3189482E+03 |
| 25 | -1.169753 | 3.025309 | -1.171971 | 0.3189508E+03 |
| 26 | -1.169831 | -3.036381 | 1.171458 | 0.3189461E+03 |
| 27 | 1.173470 | 3.027946 | 1.180140 | 0.3189487E+03 |
| 28 | 1.164815 | -3.016574 | -1.170149 | 0.3188749E+03 |
| 29 | 3.384150 | -1.506717 | 1.500334 | 0.3189777E+03 |
| 30 | -3.384585 | -1.506395 | -1.498158 | 0.3190453E+03 |
| 31 | 3.390793 | 1.500517 | -1.490240 | 0.3189759E+03 |
| 32 | -3.384360 | 1.495510 | 1.484933 | 0.3189771E+03 |
| 33 | 1.502408 | -1.497952 | 3.391477 | 0.3190446E+03 |
| 34 | 1.514256 | 1.499406 | -3.384657 | 0.3190412E+03 |
| 35 | -1.504724 | 1.492500 | 3.384666 | 0.3190390E+03 |
| 36 | -1.495580 | -1.487193 | -3.391971 | 0.3190398E+03 |
| 37 | -1.498456 | -3.384750 | -1.509945 | 0.3189776E+03 |
| 38 | -1.497134 | 3.385050 | 1.505522 | 0.3190383E+03 |
| 39 | 1.496848 | -3.391770 | 1.502109 | 0.3190405E+03 |
| 40 | 1.493296 | 3.386397 | -1.495614 | 0.3190379E+03 |
| 41 | -0.195304 | -3.745349 | 3.768051 | 0.3195535E+03 |
| 42 | 0.192887 | -3.727398 | -3.756815 | 0.3194045E+03 |
| 43 | -0.200656 | 3.736487 | -3.770318 | 0.3195510E+03 |
| 44 | 0.203593 | 3.744463 | 3.766392 | 0.3195534E+03 |
| 45 | 3.733538 | -3.757693 | -0.191266 | 0.3194052E+03 |
| 46 | 3.733806 | 3.760784 | 0.183523 | 0.3194045E+03 |
| 47 | -3.731656 | 3.760635 | -0.187307 | 0.3194044E+03 |
| 48 | -3.735283 | -3.755740 | 0.195197 | 0.3194047E+03 |
| 49 | -3.776391 | 0.190080 | -3.741312 | 0.3195535E+03 |
| 50 | -3.752417 | -0.188158 | 3.733924 | 0.3194048E+03 |
| 51 | 3.753782 | 0.192338 | 3.734444 | 0.3194041E+03 |
| 52 | 3.758052 | -0.194792 | -3.732332 | 0.3194050E+03 |
| 53 | 0.006665 | -0.006726 | -0.000192 | 0.2439501E+04 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 54 | -1.681290 | 1.687883 | 0.484984 | 0.4023245E-01 | 0.1592977E+00 | 0.5931125E-01 | 0.2043452E+01 | 0.1145723E-01 | 0.4011283E-01 | -0.4040124E-01 | -0.2884062E-03 |
| 57 | -2.965535 | -1.986684 | -0.836950 | 0.1382581E+00 | 0.5503527E+00 | 0.1017684E+01 | 0.4628672E+01 | 0.2528438E-01 | 0.1978672E+00 | -0.2581462E+00 | -0.6027904E-01 |
| 58 | -2.770588 | -1.814957 | 0.575356 | 0.1447256E+00 | 0.6114151E+00 | 0.1190226E+01 | 0.4496273E+01 | 0.8333217E-02 | 0.2164479E+00 | -0.2800420E+00 | -0.6359413E-01 |
| 63 | -2.985107 | -0.842561 | -1.980827 | 0.1383401E+00 | 0.5491390E+00 | 0.1001400E+01 | 0.4643490E+01 | 0.4692493E-01 | 0.1977699E+00 | -0.2582550E+00 | -0.6048514E-01 |
| 73 | -1.800471 | 2.790380 | -0.577828 | 0.1471035E+00 | 0.6188563E+00 | 0.1226912E+01 | 0.4564521E+01 | 0.1297025E-01 | 0.2208420E+00 | -0.2869699E+00 | -0.6612791E-01 |
| 78 | 1.683121 | 1.690644 | -0.495889 | 0.4030396E-01 | 0.1595816E+00 | 0.5948482E-01 | 0.2045864E+01 | 0.1214228E-01 | 0.4020035E-01 | -0.4050531E-01 | -0.3049597E-03 |
| 81 | -0.831441 | 1.981337 | 2.977269 | 0.1300599E+00 | 0.5152516E+00 | 0.8736024E+00 | 0.4465116E+01 | 0.3749370E-01 | 0.1817360E+00 | -0.2346592E+00 | -0.5292314E-01 |
| 82 | -0.577559 | 2.776954 | -1.831965 | 0.1295649E+00 | 0.5451288E+00 | 0.9183047E+00 | 0.4193657E+01 | 0.6271108E-02 | 0.1861083E+00 | -0.2359343E+00 | -0.4982606E-01 |
| 83 | -0.586139 | 1.812689 | -2.802936 | 0.1416881E+00 | 0.5941757E+00 | 0.1109189E+01 | 0.4466016E+01 | 0.2085296E-01 | 0.2095959E+00 | -0.2706478E+00 | -0.6105196E-01 |
| 84 | -0.827458 | 2.971383 | 1.994429 | 0.1298927E+00 | 0.5150685E+00 | 0.8719626E+00 | 0.4457135E+01 | 0.3706201E-01 | 0.1815002E+00 | -0.2342332E+00 | -0.5273304E-01 |
| 91 | 0.373649 | -0.365174 | 0.366163 | 0.2021853E+00 | 0.7229028E+00 | 0.2331559E+01 | 0.6639203E+01 | 0.3458393E-02 | 0.3204629E+00 | -0.4602001E+00 | -0.1397372E+00 |
| 99 | 1.804310 | 2.792451 | 0.575874 | 0.1424768E+00 | 0.5991721E+00 | 0.1145522E+01 | 0.4469942E+01 | 0.1205602E-01 | 0.2114564E+00 | -0.2731197E+00 | -0.6166335E-01 |
| 101 | 1.966938 | 2.982491 | -0.848832 | 0.1521288E+00 | 0.6047118E+00 | 0.1250882E+01 | 0.4940269E+01 | 0.4026377E-01 | 0.2252619E+00 | -0.2993459E+00 | -0.7408397E-01 |
| 104 | 2.767550 | 1.818375 | 0.568208 | 0.1372619E+00 | 0.5797964E+00 | 0.1060382E+01 | 0.4340977E+01 | 0.9751947E-02 | 0.2015029E+00 | -0.2580566E+00 | -0.5655375E-01 |
| 105 | 2.970885 | 1.984381 | -0.843870 | 0.1434328E+00 | 0.5721291E+00 | 0.1104334E+01 | 0.4733693E+01 | 0.2891194E-01 | 0.2082000E+00 | -0.2733677E+00 | -0.6516773E-01 |
| 106 | 3.183087 | 3.210919 | 0.047742 | 0.2532463E+00 | 0.9127237E+00 | 0.3438865E+01 | 0.7653247E+01 | 0.1319732E-02 | 0.4431748E+00 | -0.6581686E+00 | -0.2149939E+00 |
| 107 | -1.800111 | -2.795497 | 0.583024 | 0.1489861E+00 | 0.6260858E+00 | 0.1259662E+01 | 0.4608459E+01 | 0.1244730E-01 | 0.2245681E+00 | -0.2926147E+00 | -0.6804663E-01 |
| 108 | -2.777343 | -0.574648 | 1.800252 | 0.1408376E+00 | 0.5953040E+00 | 0.1122529E+01 | 0.4413050E+01 | 0.8708772E-02 | 0.2086801E+00 | -0.2685342E+00 | -0.5985410E-01 |
| 110 | -3.221675 | 0.055133 | -3.186973 | 0.2429168E+00 | 0.8538872E+00 | 0.3091060E+01 | 0.7632061E+01 | 0.4856431E-03 | 0.4138529E+00 | -0.6142339E+00 | -0.2003810E+00 |
| 111 | -3.199152 | -0.053915 | 3.186218 | 0.2532458E+00 | 0.9132485E+00 | 0.3440249E+01 | 0.7648821E+01 | 0.1004829E-02 | 0.4432612E+00 | -0.6582102E+00 | -0.2149490E+00 |
| 112 | -1.688549 | 0.486229 | 1.678168 | 0.4067218E-01 | 0.1612139E+00 | 0.6094359E-01 | 0.2056079E+01 | 0.1124053E-01 | 0.4068016E-01 | -0.4105686E-01 | -0.3766959E-03 |
| 113 | -1.995372 | -0.830388 | -2.972229 | 0.1303717E+00 | 0.5159022E+00 | 0.8769979E+00 | 0.4477318E+01 | 0.3740908E-01 | 0.1822278E+00 | -0.2354800E+00 | -0.5325224E-01 |
| 115 | -1.700625 | -0.503936 | -1.690845 | 0.3415548E-01 | 0.1407594E+00 | 0.4330723E-01 | 0.1760231E+01 | 0.9241852E-02 | 0.3378362E-01 | -0.3237738E-01 | 0.1406239E-02 |
| 116 | -1.813399 | -0.575991 | 2.778502 | 0.1429344E+00 | 0.6010506E+00 | 0.1153127E+01 | 0.4479848E+01 | 0.1112993E-01 | 0.2123674E+00 | -0.2744722E+00 | -0.6210476E-01 |
| 118 | -0.844151 | -2.966602 | -1.985499 | 0.1432840E+00 | 0.5713158E+00 | 0.1101442E+01 | 0.4732238E+01 | 0.3015183E-01 | 0.2078694E+00 | -0.2729099E+00 | -0.6504046E-01 |
| 119 | -0.485488 | 1.690469 | 1.697119 | 0.3459348E-01 | 0.1425815E+00 | 0.4473749E-01 | 0.1775035E+01 | 0.7423321E-02 | 0.3430888E-01 | -0.3297239E-01 | 0.1336491E-02 |
| 124 | 0.839153 | -1.983450 | 2.984003 | 0.1356289E+00 | 0.5371536E+00 | 0.9569297E+00 | 0.4593055E+01 | 0.4521004E-01 | 0.1923246E+00 | -0.2503608E+00 | -0.5803619E-01 |
| 125 | 1.687786 | -1.688596 | 0.493309 | 0.4067167E-01 | 0.1608166E+00 | 0.6066290E-01 | 0.2061115E+01 | 0.1112655E-01 | 0.4061366E-01 | -0.4102317E-01 | -0.4095157E-03 |
| 126 | 1.693694 | 0.484750 | -1.681076 | 0.4086658E-01 | 0.1618358E+00 | 0.6154453E-01 | 0.2064520E+01 | 0.1057330E-01 | 0.4089401E-01 | -0.4132908E-01 | -0.4350658E-03 |
| 128 | 1.811496 | 0.573655 | 2.785047 | 0.1420473E+00 | 0.5964213E+00 | 0.1136079E+01 | 0.4468019E+01 | 0.1067761E-01 | 0.2104378E+00 | -0.2717702E+00 | -0.6133246E-01 |
| 129 | 1.988960 | 0.841890 | -2.968143 | 0.1428003E+00 | 0.5674086E+00 | 0.1090282E+01 | 0.4738045E+01 | 0.3012611E-01 | 0.2065851E+00 | -0.2713180E+00 | -0.6473292E-01 |
| 130 | 1.980928 | -0.840772 | 2.971785 | 0.1407304E+00 | 0.5589312E+00 | 0.1055468E+01 | 0.4694269E+01 | 0.2905229E-01 | 0.2024791E+00 | -0.2652253E+00 | -0.6274628E-01 |
| 131 | 0.485545 | 1.683198 | -1.708167 | 0.3561139E-01 | 0.1473198E+00 | 0.4819751E-01 | 0.1803019E+01 | 0.8716940E-02 | 0.3562081E-01 | -0.3441168E-01 | 0.1209132E-02 |
| 132 | 2.777111 | -1.813503 | -0.570200 | 0.1412373E+00 | 0.5957067E+00 | 0.1126712E+01 | 0.4430943E+01 | 0.8912328E-02 | 0.2092654E+00 | -0.2696041E+00 | -0.6033872E-01 |
| 133 | 2.967710 | -1.985148 | 0.843807 | 0.1417649E+00 | 0.5647814E+00 | 0.1074967E+01 | 0.4702701E+01 | 0.2814544E-01 | 0.2047968E+00 | -0.2683983E+00 | -0.6360146E-01 |
| 135 | -3.182779 | -3.206418 | 0.064625 | 0.2532371E+00 | 0.9128770E+00 | 0.3438903E+01 | 0.7651500E+01 | 0.1154197E-02 | 0.4431828E+00 | -0.6581463E+00 | -0.2149635E+00 |
| 136 | -1.968269 | 2.980559 | 0.848047 | 0.1474524E+00 | 0.5869693E+00 | 0.1170912E+01 | 0.4831523E+01 | 0.3491896E-01 | 0.2159930E+00 | -0.2852437E+00 | -0.6925072E-01 |
| 137 | -1.979490 | 0.842523 | 2.970851 | 0.1470548E+00 | 0.5852383E+00 | 0.1163879E+01 | 0.4824058E+01 | 0.3467618E-01 | 0.2151740E+00 | -0.2840385E+00 | -0.6886447E-01 |
| 139 | -0.362563 | 0.355349 | 0.359388 | 0.2030062E+00 | 0.7291776E+00 | 0.2362972E+01 | 0.6626668E+01 | 0.3770281E-02 | 0.3228637E+00 | -0.4634329E+00 | -0.1405693E+00 |
| 140 | 0.497474 | -1.692505 | 1.707347 | 0.3571020E-01 | 0.1479374E+00 | 0.4850291E-01 | 0.1803802E+01 | 0.8621504E-02 | 0.3577498E-01 | -0.3456560E-01 | 0.1209374E-02 |
| 142 | 1.800502 | -2.784362 | -0.576073 | 0.1452729E+00 | 0.6135958E+00 | 0.1198764E+01 | 0.4508568E+01 | 0.9786873E-02 | 0.2175342E+00 | -0.2816695E+00 | -0.6413528E-01 |
| 143 | 1.970444 | -2.981810 | 0.846071 | 0.1457725E+00 | 0.5795697E+00 | 0.1140652E+01 | 0.4800651E+01 | 0.3397350E-01 | 0.2125246E+00 | -0.2801568E+00 | -0.6763219E-01 |
| 144 | 2.975285 | -0.846493 | 1.972537 | 0.1442595E+00 | 0.5754988E+00 | 0.1117544E+01 | 0.4751267E+01 | 0.3251842E-01 | 0.2098476E+00 | -0.2758206E+00 | -0.6597294E-01 |
| 145 | 2.786388 | -0.577808 | -1.798294 | 0.1446245E+00 | 0.6109576E+00 | 0.1187283E+01 | 0.4494401E+01 | 0.9039371E-02 | 0.2162383E+00 | -0.2797372E+00 | -0.6349887E-01 |
| 146 | 3.206311 | -0.060751 | -3.183198 | 0.2533923E+00 | 0.9138912E+00 | 0.3444111E+01 | 0.7650817E+01 | 0.9167111E-03 | 0.4436491E+00 | -0.6588254E+00 | -0.2151763E+00 |
| 147 | 3.202087 | 0.059390 | 3.184566 | 0.2530661E+00 | 0.9143613E+00 | 0.3439728E+01 | 0.7630481E+01 | 0.1173184E-02 | 0.4431025E+00 | -0.6576148E+00 | -0.2145122E+00 |
| 148 | -1.669916 | -1.703203 | -0.482496 | 0.4050063E-01 | 0.1600990E+00 | 0.6011757E-01 | 0.2055863E+01 | 0.1317485E-01 | 0.4039740E-01 | -0.4077005E-01 | -0.3726479E-03 |
| 149 | -2.965703 | 1.981182 | 0.835884 | 0.1418341E+00 | 0.5664161E+00 | 0.1078057E+01 | 0.4692942E+01 | 0.2841685E-01 | 0.2051592E+00 | -0.2687145E+00 | -0.6355523E-01 |
| 150 | -3.180696 | 3.210021 | -0.055043 | 0.2531064E+00 | 0.9122235E+00 | 0.3435346E+01 | 0.7650396E+01 | 0.1188959E-02 | 0.4428235E+00 | -0.6575912E+00 | -0.2147677E+00 |
| 151 | -1.969338 | -2.978428 | -0.844290 | 0.1429376E+00 | 0.5698514E+00 | 0.1094756E+01 | 0.4725297E+01 | 0.3076187E-01 | 0.2071718E+00 | -0.2718807E+00 | -0.6470892E-01 |
| 153 | -0.351904 | -0.377552 | -0.362155 | 0.2025321E+00 | 0.7255805E+00 | 0.2345022E+01 | 0.6633622E+01 | 0.4281015E-02 | 0.3214812E+00 | -0.4615673E+00 | -0.1400861E+00 |
| 154 | -0.570246 | -2.790027 | 1.828947 | 0.1280728E+00 | 0.5383513E+00 | 0.8936370E+00 | 0.4165262E+01 | 0.7714813E-02 | 0.1831575E+00 | -0.2317271E+00 | -0.4856965E-01 |
| 156 | -0.481484 | -1.689440 | -1.687197 | 0.4234537E-01 | 0.1690539E+00 | 0.6773759E-01 | 0.2096997E+01 | 0.1059383E-01 | 0.4294672E-01 | -0.4362996E-01 | -0.6832368E-03 |
| 157 | -2.792729 | 0.577769 | -1.819756 | 0.1359281E+00 | 0.5741794E+00 | 0.1021333E+01 | 0.4312685E+01 | 0.1534297E-01 | 0.1988738E+00 | -0.2542028E+00 | -0.5532900E-01 |
| 158 | 0.837681 | 1.976729 | -2.983270 | 0.1338841E+00 | 0.5303865E+00 | 0.9306273E+00 | 0.4552353E+01 | 0.4348606E-01 | 0.1890022E+00 | -0.2454078E+00 | -0.5640557E-01 |
| 159 | 0.580644 | 1.815305 | 2.796557 | 0.1348567E+00 | 0.5680269E+00 | 0.1001393E+01 | 0.4302280E+01 | 0.1254189E-01 | 0.1964966E+00 | -0.2509865E+00 | -0.5448989E-01 |
| 160 | 0.581150 | 2.786280 | 1.830265 | 0.1348469E+00 | 0.5691122E+00 | 0.1003781E+01 | 0.4293553E+01 | 0.1207109E-01 | 0.1966651E+00 | -0.2510521E+00 | -0.5438703E-01 |
| 161 | 0.824331 | 2.963325 | -1.994996 | 0.1245426E+00 | 0.4925897E+00 | 0.7930655E+00 | 0.4345010E+01 | 0.3123113E-01 | 0.1712778E+00 | -0.2194081E+00 | -0.4813033E-01 |
| 162 | 0.070927 | 3.191686 | 3.209621 | 0.2429785E+00 | 0.8546231E+00 | 0.3094096E+01 | 0.7628720E+01 | 0.3606760E-03 | 0.4140905E+00 | -0.6145252E+00 | -0.2004347E+00 |
| 163 | -0.843816 | -1.963430 | -2.980798 | 0.1465239E+00 | 0.5823965E+00 | 0.1153162E+01 | 0.4818464E+01 | 0.3498042E-01 | 0.2139935E+00 | -0.2823878E+00 | -0.6839432E-01 |
| 164 | -0.576508 | -1.820676 | 2.790811 | 0.1336804E+00 | 0.5639877E+00 | 0.9843523E+00 | 0.4270280E+01 | 0.1272806E-01 | 0.1943473E+00 | -0.2476977E+00 | -0.5335041E-01 |
| 165 | 0.370640 | 0.356814 | -0.364105 | 0.2025938E+00 | 0.7256139E+00 | 0.2345539E+01 | 0.6636685E+01 | 0.2672039E-02 | 0.3215886E+00 | -0.4617738E+00 | -0.1401851E+00 |
| 166 | 1.814424 | -0.572136 | -2.775883 | 0.1434473E+00 | 0.6055610E+00 | 0.1167159E+01 | 0.4473107E+01 | 0.8618614E-02 | 0.2137910E+00 | -0.2761917E+00 | -0.6240071E-01 |
| 167 | 1.695017 | -0.485317 | 1.684114 | 0.4182302E-01 | 0.1664490E+00 | 0.6546942E-01 | 0.2086208E+01 | 0.1109428E-01 | 0.4221014E-01 | -0.4280802E-01 | -0.5978824E-03 |
| 168 | 3.183864 | -3.206585 | -0.057065 | 0.2534202E+00 | 0.9136650E+00 | 0.3444064E+01 | 0.7654112E+01 | 0.9336109E-03 | 0.4436648E+00 | -0.6589133E+00 | -0.2152485E+00 |
| 169 | -2.772204 | 1.821418 | -0.578115 | 0.1395965E+00 | 0.5873545E+00 | 0.1096858E+01 | 0.4407278E+01 | 0.1030863E-01 | 0.2057522E+00 | -0.2646658E+00 | -0.5891356E-01 |
| 170 | 0.576263 | -1.796577 | -2.784193 | 0.1432722E+00 | 0.6055881E+00 | 0.1165044E+01 | 0.4463811E+01 | 0.8666978E-02 | 0.2135660E+00 | -0.2757349E+00 | -0.6216894E-01 |
| 171 | 2.776042 | 0.579650 | 1.802632 | 0.1469205E+00 | 0.6212542E+00 | 0.1229498E+01 | 0.4537480E+01 | 0.9876763E-02 | 0.2209977E+00 | -0.2866819E+00 | -0.6568416E-01 |
| 172 | 2.980428 | 0.843077 | -1.966885 | 0.1435512E+00 | 0.5731432E+00 | 0.1106765E+01 | 0.4731817E+01 | 0.3095620E-01 | 0.2085242E+00 | -0.2737627E+00 | -0.6523843E-01 |
| 173 | 0.056822 | -3.178717 | -3.204799 | 0.2532224E+00 | 0.9155721E+00 | 0.3445459E+01 | 0.7628237E+01 | 0.9605767E-03 | 0.4436037E+00 | -0.6583144E+00 | -0.2147107E+00 |
| 174 | -0.058618 | -3.191719 | 3.212902 | 0.2428729E+00 | 0.8562979E+00 | 0.3096438E+01 | 0.7608287E+01 | 0.5313513E-03 | 0.4141729E+00 | -0.6142714E+00 | -0.2000985E+00 |
| 175 | -0.069221 | 3.179068 | -3.217320 | 0.2425151E+00 | 0.8551441E+00 | 0.3087031E+01 | 0.7599852E+01 | 0.7450646E-03 | 0.4133144E+00 | -0.6128427E+00 | -0.1995284E+00 |
| 176 | -2.973298 | 0.843476 | 1.965884 | 0.1443920E+00 | 0.5762853E+00 | 0.1120716E+01 | 0.4752046E+01 | 0.3059420E-01 | 0.2101532E+00 | -0.2762350E+00 | -0.6608183E-01 |
| 177 | 0.834960 | -2.974978 | 1.994553 | 0.1313947E+00 | 0.5202512E+00 | 0.8929256E+00 | 0.4498109E+01 | 0.3890368E-01 | 0.1842146E+00 | -0.2383665E+00 | -0.5415183E-01 |
| 178 | -1.837099 | 0.571699 | -2.788248 | 0.1258995E+00 | 0.5249922E+00 | 0.8552493E+00 | 0.4151139E+01 | 0.7742561E-02 | 0.1783035E+00 | -0.2253590E+00 | -0.4705546E-01 |
| 179 | 0.571130 | -2.772770 | -1.812353 | 0.1404313E+00 | 0.5924786E+00 | 0.1113291E+01 | 0.4412796E+01 | 0.8126916E-02 | 0.2076834E+00 | -0.2672472E+00 | -0.5956376E-01 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 55 | -2.114335 | 1.191473 | 1.159766 | 0.2560182E-01 | 0.1033960E+00 | 0.1522981E-01 | 0.1482156E+01 | -0.6385162E+01 | 0.2361804E-01 | -0.2138709E-01 | 0.2230957E-02 |
| 56 | -2.002013 | -1.989433 | -2.007149 | 0.1245640E-01 | 0.5895873E-01 | 0.2071528E-02 | 0.7823225E+00 | -0.1161098E+01 | 0.1174832E-01 | -0.8756955E-02 | 0.2991363E-02 |
| 60 | -2.100187 | -1.060159 | -1.314313 | 0.2394554E-01 | 0.9490955E-01 | 0.1215961E-01 | 0.1444367E+01 | -0.4022305E+01 | 0.2153010E-01 | -0.1933281E-01 | 0.2197286E-02 |
| 62 | -2.901536 | -0.082122 | -0.097960 | 0.4862794E-02 | 0.2001161E-01 | 0.4799729E-03 | 0.4806263E+00 | -0.4771549E+01 | 0.3736023E-02 | -0.2469143E-02 | 0.1266880E-02 |
| 64 | -1.678985 | -0.553252 | 0.531303 | 0.8791113E-02 | 0.3670313E-01 | 0.1065486E-02 | 0.7030451E+00 | -0.1435908E+01 | 0.7192352E-02 | -0.5208923E-02 | 0.1983429E-02 |
| 65 | -1.749783 | -1.769122 | 1.758697 | 0.1223898E-01 | 0.6176490E-01 | 0.2541868E-02 | 0.7251820E+00 | -0.1249832E+01 | 0.1216043E-01 | -0.8879641E-02 | 0.3280792E-02 |
| 66 | -1.754953 | 1.762633 | -1.774731 | 0.1212456E-01 | 0.6122419E-01 | 0.2496879E-02 | 0.7202230E+00 | -0.1247716E+01 | 0.1204133E-01 | -0.8776605E-02 | 0.3264721E-02 |
| 67 | -1.687409 | 0.517210 | -0.568161 | 0.8374306E-02 | 0.3471989E-01 | 0.9664304E-03 | 0.6854085E+00 | -0.1450636E+01 | 0.6778204E-02 | -0.4876434E-02 | 0.1901770E-02 |
| 68 | -1.991562 | 2.001834 | 2.001792 | 0.1246147E-01 | 0.5895982E-01 | 0.2082870E-02 | 0.7828394E+00 | -0.1167529E+01 | 0.1174981E-01 | -0.8759657E-02 | 0.2990149E-02 |
| 69 | -0.551324 | 0.531323 | -1.700862 | 0.8098773E-02 | 0.3328776E-01 | 0.8947805E-03 | 0.6761254E+00 | -0.1458699E+01 | 0.6485740E-02 | -0.4649539E-02 | 0.1836201E-02 |
| 70 | -1.032971 | 1.328395 | 2.103120 | 0.2398063E-01 | 0.9475247E-01 | 0.1181929E-01 | 0.1450297E+01 | -0.3467990E+01 | 0.2151788E-01 | -0.1934764E-01 | 0.2170237E-02 |
| 72 | -1.032596 | 2.102086 | 1.331968 | 0.2391033E-01 | 0.9449030E-01 | 0.1179301E-01 | 0.1447222E+01 | -0.3533106E+01 | 0.2144624E-01 | -0.1926990E-01 | 0.2176340E-02 |
| 74 | 1.691449 | -0.543075 | -0.536680 | 0.8847633E-02 | 0.3687146E-01 | 0.1077197E-02 | 0.7073505E+00 | -0.1437683E+01 | 0.7231954E-02 | -0.5246042E-02 | 0.1985912E-02 |
| 75 | -0.533577 | -0.555329 | 1.688983 | 0.8473549E-02 | 0.3511625E-01 | 0.9860908E-03 | 0.6911101E+00 | -0.1447892E+01 | 0.6863925E-02 | -0.4948788E-02 | 0.1915138E-02 |
| 76 | -0.530581 | 1.687821 | -0.554734 | 0.8428923E-02 | 0.3500328E-01 | 0.9760383E-03 | 0.6872655E+00 | -0.1443617E+01 | 0.6836237E-02 | -0.4921653E-02 | 0.1914584E-02 |
| 85 | 0.538800 | 1.689066 | 0.552706 | 0.8350297E-02 | 0.3447122E-01 | 0.9501978E-03 | 0.6870574E+00 | -0.1447744E+01 | 0.6732024E-02 | -0.4846244E-02 | 0.1885780E-02 |
| 86 | 0.547844 | -0.544181 | -1.682689 | 0.8821326E-02 | 0.3682969E-01 | 0.1069771E-02 | 0.7046469E+00 | -0.1432810E+01 | 0.7219613E-02 | -0.5231802E-02 | 0.1987811E-02 |
| 87 | 0.559938 | -1.688049 | -0.524444 | 0.8886850E-02 | 0.3711626E-01 | 0.1088638E-02 | 0.7078839E+00 | -0.1434910E+01 | 0.7280793E-02 | -0.5282522E-02 | 0.1998271E-02 |
| 90 | -0.062919 | -0.047393 | -2.918937 | 0.4855142E-02 | 0.1981375E-01 | 0.4902262E-03 | 0.4841534E+00 | -0.1052451E+02 | 0.3701996E-02 | -0.2450554E-02 | 0.1251442E-02 |
| 92 | 1.756136 | -1.753083 | -1.754453 | 0.1237609E-01 | 0.6244988E-01 | 0.2595795E-02 | 0.7306690E+00 | -0.1242648E+01 | 0.1230957E-01 | -0.9006672E-02 | 0.3302898E-02 |
| 93 | 1.053680 | -1.317833 | 2.115283 | 0.2459281E-01 | 0.9806118E-01 | 0.1293516E-01 | 0.1461491E+01 | -0.3907079E+01 | 0.2231501E-01 | -0.2011473E-01 | 0.2200283E-02 |
| 95 | 1.685770 | 0.544280 | 0.534329 | 0.8904180E-02 | 0.3733994E-01 | 0.1104686E-02 | 0.7059318E+00 | -0.1437739E+01 | 0.7321634E-02 | -0.5308283E-02 | 0.2013351E-02 |
| 96 | 0.530749 | 0.554859 | 1.694694 | 0.8434617E-02 | 0.3491087E-01 | 0.9717371E-03 | 0.6898606E+00 | -0.1444517E+01 | 0.6821964E-02 | -0.4916209E-02 | 0.1905755E-02 |
| 97 | 1.993247 | 2.003444 | -2.000624 | 0.1245951E-01 | 0.5892016E-01 | 0.2071797E-02 | 0.7831608E+00 | -0.1164546E+01 | 0.1174269E-01 | -0.8755343E-02 | 0.2987348E-02 |
| 98 | 1.745629 | 1.763014 | 1.770902 | 0.1225348E-01 | 0.6186647E-01 | 0.2548427E-02 | 0.7254207E+00 | -0.1245837E+01 | 0.1218105E-01 | -0.8895475E-02 | 0.3285572E-02 |
| 102 | 2.118592 | 1.191192 | -1.170041 | 0.2554632E-01 | 0.1027133E+00 | 0.1498374E-01 | 0.1486621E+01 | -0.6072996E+01 | 0.2348120E-01 | -0.2128409E-01 | 0.2197117E-02 |
| 103 | 2.900170 | 0.054764 | -0.049410 | 0.5035767E-02 | 0.2055243E-01 | 0.5287597E-03 | 0.4960506E+00 | -0.1391777E+02 | 0.3850198E-02 | -0.2562289E-02 | 0.1287909E-02 |
| 109 | -1.345683 | -1.022398 | -2.103131 | 0.2408095E-01 | 0.9494741E-01 | 0.1166920E-01 | 0.1457424E+01 | -0.3195627E+01 | 0.2159035E-01 | -0.1944384E-01 | 0.2146507E-02 |
| 117 | 0.106450 | -2.916280 | 0.113829 | 0.4965990E-02 | 0.2044554E-01 | 0.4900961E-03 | 0.4871817E+00 | -0.3714972E+01 | 0.3822618E-02 | -0.2533852E-02 | 0.1288766E-02 |
| 120 | 1.028321 | 2.104515 | -1.341321 | 0.2419048E-01 | 0.9574157E-01 | 0.1202065E-01 | 0.1456309E+01 | -0.3389886E+01 | 0.2176648E-01 | -0.1959757E-01 | 0.2168910E-02 |
| 121 | 1.051755 | -2.109535 | 1.326586 | 0.2429975E-01 | 0.9639456E-01 | 0.1244217E-01 | 0.1457349E+01 | -0.3790953E+01 | 0.2191912E-01 | -0.1973959E-01 | 0.2179525E-02 |
| 123 | 1.988841 | -2.005085 | 2.005440 | 0.1245498E-01 | 0.5898006E-01 | 0.2062673E-02 | 0.7818908E+00 | -0.1156690E+01 | 0.1175151E-01 | -0.8758003E-02 | 0.2993506E-02 |
| 127 | 1.054146 | 1.312851 | -2.111769 | 0.2440844E-01 | 0.9716617E-01 | 0.1271750E-01 | 0.1456570E+01 | -0.3943198E+01 | 0.2209142E-01 | -0.1989129E-01 | 0.2200124E-02 |
| 134 | 2.120329 | -1.207329 | 1.162173 | 0.2596492E-01 | 0.1049356E+00 | 0.1570292E-01 | 0.1495094E+01 | -0.6373080E+01 | 0.2402630E-01 | -0.2181869E-01 | 0.2207608E-02 |
| 152 | -0.516039 | -1.701562 | 0.564992 | 0.8465952E-02 | 0.3508167E-01 | 0.9821643E-03 | 0.6907581E+00 | -0.1445406E+01 | 0.6856651E-02 | -0.4942884E-02 | 0.1913766E-02 |
| 155 | -1.201457 | -2.124814 | -1.156853 | 0.2602360E-01 | 0.1052907E+00 | 0.1578979E-01 | 0.1495669E+01 | -0.6297141E+01 | 0.2411011E-01 | -0.2189756E-01 | 0.2212557E-02 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 59 | -0.004899 | 0.001151 | 2.362678 | 0.4284137E-02 | 0.1769317E-01 | 0.1524927E-03 | 0.4401288E+00 | -0.3005429E+00 | 0.3273331E-02 | -0.2123370E-02 | 0.1149961E-02 |
| 61 | -2.359432 | -0.016954 | -0.035083 | 0.4330091E-02 | 0.1793526E-01 | 0.1581043E-03 | 0.4419778E+00 | -0.2869233E+00 | 0.3319502E-02 | -0.2155188E-02 | 0.1164314E-02 |
| 71 | 2.364302 | 0.003486 | -0.002116 | 0.4493636E-02 | 0.1865214E-01 | 0.1716587E-03 | 0.4520789E+00 | -0.2750093E+00 | 0.3460034E-02 | -0.2257032E-02 | 0.1203002E-02 |
| 77 | 0.005939 | 2.359531 | -0.000003 | 0.4252773E-02 | 0.1754016E-01 | 0.1494519E-03 | 0.4385643E+00 | -0.2959528E+00 | 0.3243880E-02 | -0.2102720E-02 | 0.1141160E-02 |
| 79 | -0.017825 | 0.005624 | -2.362077 | 0.4280846E-02 | 0.1768352E-01 | 0.1520813E-03 | 0.4398052E+00 | -0.3010445E+00 | 0.3271308E-02 | -0.2121736E-02 | 0.1149573E-02 |
| 80 | -1.101630 | 1.095857 | -1.131327 | 0.4774556E-02 | 0.1946529E-01 | 0.1381423E-03 | 0.4792630E+00 | -0.7061551E-01 | 0.3632923E-02 | -0.2399524E-02 | 0.1233400E-02 |
| 88 | 1.115702 | -1.110339 | -1.108268 | 0.5061772E-02 | 0.2086172E-01 | 0.1563796E-03 | 0.4929097E+00 | -0.3244633E-01 | 0.3905409E-02 | -0.2595389E-02 | 0.1310021E-02 |
| 89 | -1.087922 | -1.125553 | 1.118050 | 0.4917197E-02 | 0.2014373E-01 | 0.1467760E-03 | 0.4864101E+00 | -0.5711033E-01 | 0.3765543E-02 | -0.2495154E-02 | 0.1270390E-02 |
| 94 | 1.088018 | 1.122866 | 1.120676 | 0.4909654E-02 | 0.2011311E-01 | 0.1463920E-03 | 0.4859059E+00 | -0.3360189E-01 | 0.3759396E-02 | -0.2490515E-02 | 0.1268881E-02 |
| 100 | 1.826567 | 1.842490 | -1.842103 | 0.1217277E-01 | 0.5570142E-01 | 0.1225627E-02 | 0.7968853E+00 | -0.6706982E+00 | 0.1113305E-01 | -0.8340755E-02 | 0.2792300E-02 |
| 114 | -1.842271 | -1.823478 | -1.844311 | 0.1216576E-01 | 0.5568983E-01 | 0.1221121E-02 | 0.7962860E+00 | -0.6768193E+00 | 0.1112935E-01 | -0.8336239E-02 | 0.2793110E-02 |
| 122 | 1.829278 | -1.850206 | 1.850537 | 0.1219576E-01 | 0.5596126E-01 | 0.1243768E-02 | 0.7956833E+00 | -0.6944397E+00 | 0.1118219E-01 | -0.8374058E-02 | 0.2808128E-02 |
| 138 | -1.817771 | 1.837013 | 1.836078 | 0.1214289E-01 | 0.5548405E-01 | 0.1205324E-02 | 0.7967376E+00 | -0.6561180E+00 | 0.1108927E-01 | -0.8307523E-02 | 0.2781745E-02 |
| 141 | 0.025135 | -2.365914 | 0.037574 | 0.4403997E-02 | 0.1823829E-01 | 0.1619855E-03 | 0.4470685E+00 | -0.3016222E+00 | 0.3379456E-02 | -0.2199338E-02 | 0.1180117E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 140 | 1 | 13 | 2.490416 | 2.491383 | 29 |
| 2 | 164 | 1 | 24 | 1.932971 | 1.933514 | 23 |
| 3 | 154 | 1 | 26 | 1.950584 | 1.951130 | 23 |
| 4 | 124 | 1 | 33 | 1.938423 | 1.939245 | 27 |
| 5 | 177 | 1 | 39 | 1.951260 | 1.952082 | 23 |
| 6 | 174 | 1 | 41 | 1.712531 | 1.712539 | 20 |
| 7 | 156 | 2 | 14 | 2.438301 | 2.439399 | 27 |
| 8 | 170 | 2 | 21 | 1.929436 | 1.929820 | 23 |
| 9 | 179 | 2 | 28 | 1.937688 | 1.938067 | 23 |
| 10 | 163 | 2 | 36 | 1.931873 | 1.932492 | 23 |
| 11 | 118 | 2 | 37 | 1.940260 | 1.940919 | 27 |
| 12 | 173 | 2 | 42 | 1.723651 | 1.723652 | 21 |
| 13 | 131 | 3 | 15 | 2.491330 | 2.492299 | 29 |
| 14 | 83 | 3 | 23 | 1.910648 | 1.911225 | 23 |
| 15 | 82 | 3 | 25 | 1.945873 | 1.946386 | 23 |
| 16 | 158 | 3 | 34 | 1.943552 | 1.944371 | 23 |
| 17 | 161 | 3 | 40 | 1.973132 | 1.973987 | 23 |
| 18 | 175 | 3 | 43 | 1.713105 | 1.713112 | 20 |
| 19 | 119 | 4 | 16 | 2.504710 | 2.505657 | 29 |
| 20 | 159 | 4 | 22 | 1.929689 | 1.930233 | 23 |
| 21 | 160 | 4 | 27 | 1.929540 | 1.930066 | 23 |
| 22 | 81 | 4 | 35 | 1.955260 | 1.956097 | 23 |
| 23 | 84 | 4 | 38 | 1.955665 | 1.956494 | 23 |
| 24 | 162 | 4 | 44 | 1.712424 | 1.712430 | 20 |
| 25 | 125 | 5 | 13 | 2.457481 | 2.458537 | 29 |
| 26 | 132 | 5 | 18 | 1.935473 | 1.935890 | 26 |
| 27 | 142 | 5 | 28 | 1.924137 | 1.924568 | 26 |
| 28 | 133 | 5 | 29 | 1.944563 | 1.945193 | 23 |
| 29 | 143 | 5 | 39 | 1.933936 | 1.934554 | 23 |
| 30 | 168 | 5 | 45 | 1.723406 | 1.723409 | 21 |
| 31 | 78 | 6 | 15 | 2.460515 | 2.461583 | 29 |
| 32 | 104 | 6 | 20 | 1.946571 | 1.946938 | 23 |
| 33 | 99 | 6 | 27 | 1.932109 | 1.932528 | 23 |
| 34 | 105 | 6 | 31 | 1.939582 | 1.940190 | 23 |
| 35 | 101 | 6 | 40 | 1.917059 | 1.917662 | 23 |
| 36 | 106 | 6 | 46 | 1.723651 | 1.723655 | 22 |
| 37 | 54 | 7 | 16 | 2.460799 | 2.461855 | 29 |
| 38 | 169 | 7 | 19 | 1.940367 | 1.940802 | 25 |
| 39 | 73 | 7 | 25 | 1.919652 | 1.920121 | 25 |
| 40 | 149 | 7 | 32 | 1.943984 | 1.944611 | 23 |
| 41 | 136 | 7 | 38 | 1.929163 | 1.929765 | 23 |
| 42 | 150 | 7 | 47 | 1.723857 | 1.723859 | 20 |
| 43 | 148 | 8 | 14 | 2.458798 | 2.459847 | 29 |
| 44 | 58 | 8 | 17 | 1.925665 | 1.926073 | 25 |
| 45 | 107 | 8 | 26 | 1.914988 | 1.915405 | 23 |
| 46 | 57 | 8 | 30 | 1.954741 | 1.955402 | 27 |
| 47 | 151 | 8 | 37 | 1.941223 | 1.941858 | 23 |
| 48 | 135 | 8 | 48 | 1.723679 | 1.723680 | 21 |
| 49 | 115 | 9 | 14 | 2.510467 | 2.511393 | 29 |
| 50 | 157 | 9 | 19 | 1.926108 | 1.926653 | 23 |
| 51 | 178 | 9 | 23 | 1.958477 | 1.959052 | 23 |
| 52 | 63 | 9 | 30 | 1.930017 | 1.930824 | 26 |
| 53 | 113 | 9 | 36 | 1.954474 | 1.955318 | 26 |
| 54 | 110 | 9 | 49 | 1.712522 | 1.712530 | 20 |
| 55 | 112 | 10 | 16 | 2.456322 | 2.457391 | 29 |
| 56 | 108 | 10 | 17 | 1.936201 | 1.936576 | 23 |
| 57 | 116 | 10 | 24 | 1.931083 | 1.931543 | 25 |
| 58 | 176 | 10 | 32 | 1.936913 | 1.937536 | 23 |
| 59 | 137 | 10 | 35 | 1.930335 | 1.930940 | 23 |
| 60 | 111 | 10 | 50 | 1.723649 | 1.723652 | 22 |
| 61 | 167 | 11 | 13 | 2.444145 | 2.445221 | 27 |
| 62 | 171 | 11 | 20 | 1.919697 | 1.920067 | 23 |
| 63 | 128 | 11 | 22 | 1.933721 | 1.934174 | 26 |
| 64 | 144 | 11 | 29 | 1.937452 | 1.938069 | 23 |
| 65 | 130 | 11 | 33 | 1.948112 | 1.948777 | 26 |
| 66 | 147 | 11 | 51 | 1.723896 | 1.723900 | 23 |
| 67 | 126 | 12 | 15 | 2.454878 | 2.455942 | 29 |
| 68 | 145 | 12 | 18 | 1.925947 | 1.926325 | 23 |
| 69 | 166 | 12 | 21 | 1.929187 | 1.929559 | 23 |
| 70 | 172 | 12 | 31 | 1.939167 | 1.939799 | 23 |
| 71 | 129 | 12 | 34 | 1.942275 | 1.942935 | 26 |
| 72 | 146 | 12 | 52 | 1.723439 | 1.723442 | 21 |
| 73 | 91 | 13 | 53 | 1.557521 | 1.557535 | 22 |
| 74 | 153 | 14 | 53 | 1.556712 | 1.556726 | 23 |
| 75 | 165 | 15 | 53 | 1.556664 | 1.556680 | 21 |
| 76 | 139 | 16 | 53 | 1.555684 | 1.555692 | 22 |
Timing
| Factor | |
|---|---|
| Cpu | 50372.99 |
| System | 391.24 |
| Elapsed | 51619.67 |
Report data
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