GENERAL INFO
| Title: | /AsMoW As01Mo07W05O40-2H-iso-219769276 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115741 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2AsMo7O40W5 |
| 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: | -1 |
| 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 | 0.55 |
| System | 0.03 |
| Elapsed | 2.14 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.01 |
| System | 0.05 |
| Elapsed | 2.19 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.07 |
| System | 0.04 |
| Elapsed | 1.90 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.68 |
| System | 0.04 |
| Elapsed | 1.41 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.80 |
| System | 0.04 |
| Elapsed | 2.28 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -381.9276 | eV |
| Kinetic Energy | 407.7192 | eV |
| Coulomb (Steric+OrbInt) Energy | -121.7767 | eV |
| XC Energy | -347.0045 | eV |
| Solvation | -2.0477 | eV |
| Total Bonding Energy | -445.0373 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000082894 |
| Orthogonalized Fragments: | 0.00042399362281 |
| SCF: | 0.00024256543893 |
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 |
|---|---|---|---|
| -2.34693313 | -2.20007533 | -0.96240820 | 3.35777547 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 3.33067420 | -67.06227551 | 10.00613227 | 32.93965908 | -16.44189702 | -36.27033328 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 4.238496 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 49.093 | 41.295 | 232.157 | 322.545 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 136.188 | 137.966 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 227.313 | 233.275 | |
| G (kJ.mol-1 // kcal.mol-1) | -42762.2 // -10220.4 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| Mo | 0.046799 | -2.438025 | 2.679555 |
| Mo | -0.106488 | -2.493829 | -2.640682 |
| Mo | 0.154071 | 2.479906 | -2.668190 |
| Mo | -0.100138 | 2.478982 | 2.636720 |
| Mo | 2.475376 | -2.615765 | 0.129642 |
| Mo | -2.470697 | -2.640132 | -0.103035 |
| Mo | -2.685647 | 0.133209 | 2.499597 |
| W | 2.472233 | 2.618393 | -0.100684 |
| W | -2.454128 | 2.583510 | 0.092378 |
| W | -2.591711 | -0.130648 | -2.486409 |
| W | 2.625407 | -0.107733 | 2.495677 |
| W | 2.625316 | 0.107466 | -2.472518 |
| O | 0.970408 | -0.976494 | 0.977546 |
| O | -0.967824 | -0.981186 | -0.995136 |
| O | 0.991649 | 0.973971 | -0.983342 |
| O | -0.999525 | 0.997153 | 0.936760 |
| O | -2.973049 | -1.185312 | 1.172237 |
| O | 2.991841 | -1.161833 | -1.093937 |
| O | -2.983709 | 1.147562 | -1.089654 |
| O | 2.979069 | 1.196491 | 1.143514 |
| O | 1.180488 | -1.132358 | -2.986163 |
| O | 1.168935 | 1.134538 | 3.016661 |
| O | -1.163140 | 1.120133 | -2.976719 |
| O | -1.202345 | -1.142207 | 3.087521 |
| O | -1.165521 | 2.986618 | -1.145970 |
| O | -1.090718 | -2.991349 | 1.188300 |
| O | 1.096040 | 3.003934 | 1.160155 |
| O | 1.173240 | -2.998859 | -1.140818 |
| O | 3.422253 | -1.505969 | 1.475383 |
| O | -3.393332 | -1.551793 | -1.479419 |
| O | 3.399164 | 1.557875 | -1.494450 |
| O | -3.436602 | 1.546893 | 1.470298 |
| O | 1.552427 | -1.483972 | 3.405749 |
| O | 1.559398 | 1.479824 | -3.448462 |
| O | -1.556124 | 1.485033 | 3.400374 |
| O | -1.545535 | -1.512773 | -3.429463 |
| O | -1.458873 | -3.424692 | -1.530247 |
| O | -1.551697 | 3.382926 | 1.513258 |
| O | 1.560086 | -3.375978 | 1.504257 |
| O | 1.461385 | 3.409240 | -1.549991 |
| O | -0.194486 | -3.676915 | 3.829922 |
| O | 0.247651 | -3.690228 | -3.803960 |
| O | -0.215878 | 3.664625 | -3.837727 |
| O | 0.184569 | 3.681856 | 3.812824 |
| O | 3.820682 | -3.831404 | -0.275876 |
| O | 3.640645 | 3.839164 | 0.211111 |
| O | -3.761669 | 3.848522 | -0.232638 |
| O | -3.639356 | -3.839980 | 0.226602 |
| O | -3.809862 | 0.208481 | -3.648713 |
| O | -3.888587 | -0.175381 | 3.668716 |
| O | 3.830188 | 0.209388 | 3.678097 |
| O | 3.845999 | -0.235824 | -3.630767 |
| As | -0.002666 | 0.000708 | -0.016517 |
| H | -4.058235 | 4.140602 | -1.122424 |
| H | 3.992225 | -4.588164 | 0.331359 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 55 |
| 3,+3 | 10 |
| 3,-1 | 81 |
| 3,+1 | 37 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 0.046799 | -2.438025 | 2.679555 | 0.1240646E+06 |
| 2 | -0.106488 | -2.493829 | -2.640682 | 0.1240647E+06 |
| 3 | 0.154071 | 2.479906 | -2.668190 | 0.1240647E+06 |
| 4 | -0.100138 | 2.478982 | 2.636720 | 0.1240647E+06 |
| 5 | 2.475376 | -2.615765 | 0.129642 | 0.1240648E+06 |
| 6 | -2.470697 | -2.640132 | -0.103035 | 0.1240647E+06 |
| 7 | -2.685647 | 0.133209 | 2.499597 | 0.1240647E+06 |
| 8 | 2.472233 | 2.618393 | -0.100684 | 0.4361413E+07 |
| 9 | -2.454128 | 2.583510 | 0.092378 | 0.4361413E+07 |
| 10 | -2.591711 | -0.130648 | -2.486409 | 0.4361413E+07 |
| 11 | 2.625407 | -0.107733 | 2.495677 | 0.4361414E+07 |
| 12 | 2.625316 | 0.107466 | -2.472518 | 0.4361413E+07 |
| 13 | 0.970408 | -0.976494 | 0.977546 | 0.3190551E+03 |
| 14 | -0.967824 | -0.981186 | -0.995136 | 0.3190278E+03 |
| 15 | 0.991649 | 0.973971 | -0.983342 | 0.3190179E+03 |
| 16 | -0.999525 | 0.997153 | 0.936760 | 0.3190277E+03 |
| 17 | -2.973049 | -1.185312 | 1.172237 | 0.3190341E+03 |
| 18 | 2.991841 | -1.161833 | -1.093937 | 0.3189973E+03 |
| 19 | -2.983709 | 1.147562 | -1.089654 | 0.3189145E+03 |
| 20 | 2.979069 | 1.196491 | 1.143514 | 0.3188795E+03 |
| 21 | 1.180488 | -1.132358 | -2.986163 | 0.3189681E+03 |
| 22 | 1.168935 | 1.134538 | 3.016661 | 0.3189756E+03 |
| 23 | -1.163140 | 1.120133 | -2.976719 | 0.3189518E+03 |
| 24 | -1.202345 | -1.142207 | 3.087521 | 0.3190764E+03 |
| 25 | -1.165521 | 2.986618 | -1.145970 | 0.3190272E+03 |
| 26 | -1.090718 | -2.991349 | 1.188300 | 0.3190247E+03 |
| 27 | 1.096040 | 3.003934 | 1.160155 | 0.3189462E+03 |
| 28 | 1.173240 | -2.998859 | -1.140818 | 0.3190847E+03 |
| 29 | 3.422253 | -1.505969 | 1.475383 | 0.3190787E+03 |
| 30 | -3.393332 | -1.551793 | -1.479419 | 0.3190745E+03 |
| 31 | 3.399164 | 1.557875 | -1.494450 | 0.3190080E+03 |
| 32 | -3.436602 | 1.546893 | 1.470298 | 0.3191056E+03 |
| 33 | 1.552427 | -1.483972 | 3.405749 | 0.3190690E+03 |
| 34 | 1.559398 | 1.479824 | -3.448462 | 0.3190940E+03 |
| 35 | -1.556124 | 1.485033 | 3.400374 | 0.3191355E+03 |
| 36 | -1.545535 | -1.512773 | -3.429463 | 0.3190901E+03 |
| 37 | -1.458873 | -3.424692 | -1.530247 | 0.3191485E+03 |
| 38 | -1.551697 | 3.382926 | 1.513258 | 0.3191021E+03 |
| 39 | 1.560086 | -3.375978 | 1.504257 | 0.3192488E+03 |
| 40 | 1.461385 | 3.409240 | -1.549991 | 0.3190657E+03 |
| 41 | -0.194486 | -3.676915 | 3.829922 | 0.3196031E+03 |
| 42 | 0.247651 | -3.690228 | -3.803960 | 0.3196128E+03 |
| 43 | -0.215878 | 3.664625 | -3.837727 | 0.3196114E+03 |
| 44 | 0.184569 | 3.681856 | 3.812824 | 0.3196062E+03 |
| 45 | 3.820682 | -3.831404 | -0.275876 | 0.3188265E+03 |
| 46 | 3.640645 | 3.839164 | 0.211111 | 0.3194447E+03 |
| 47 | -3.761669 | 3.848522 | -0.232638 | 0.3186881E+03 |
| 48 | -3.639356 | -3.839980 | 0.226602 | 0.3196013E+03 |
| 49 | -3.809862 | 0.208481 | -3.648713 | 0.3194576E+03 |
| 50 | -3.888587 | -0.175381 | 3.668716 | 0.3196095E+03 |
| 51 | 3.830188 | 0.209388 | 3.678097 | 0.3194550E+03 |
| 52 | 3.845999 | -0.235824 | -3.630767 | 0.3194572E+03 |
| 53 | -0.002666 | 0.000708 | -0.016517 | 0.4276080E+05 |
| 54 | -4.058235 | 4.140602 | -1.122424 | 0.4401827E+00 |
| 55 | 3.992225 | -4.588164 | 0.331359 | 0.4416821E+00 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 56 | -1.077802 | 1.123600 | -1.127697 | 0.5458102E-02 | 0.2168867E-01 | 0.1709542E-03 | 0.5375880E+00 | -0.2737962E+00 | 0.4100594E-02 | -0.2779020E-02 | 0.1321574E-02 |
| 70 | -2.323947 | -0.062334 | -0.005617 | 0.4805614E-02 | 0.1986839E-01 | 0.1951478E-03 | 0.4746409E+00 | -0.3574952E+00 | 0.3704330E-02 | -0.2441562E-02 | 0.1262768E-02 |
| 88 | -1.093458 | -1.070573 | 1.173280 | 0.4981739E-02 | 0.1901433E-01 | 0.1336821E-03 | 0.5266238E+00 | -0.2406087E+00 | 0.3586280E-02 | -0.2418977E-02 | 0.1167302E-02 |
| 93 | -0.066995 | 0.021436 | 2.320881 | 0.4280825E-02 | 0.1722858E-01 | 0.1360437E-03 | 0.4514151E+00 | -0.3344461E+00 | 0.3195483E-02 | -0.2083819E-02 | 0.1111664E-02 |
| 96 | 1.104208 | -1.131162 | -1.104408 | 0.5271055E-02 | 0.2073856E-01 | 0.1552696E-03 | 0.5304738E+00 | -0.8249750E-01 | 0.3914812E-02 | -0.2644985E-02 | 0.1269827E-02 |
| 103 | -0.007495 | -2.324695 | -0.033014 | 0.4657647E-02 | 0.1922656E-01 | 0.1804377E-03 | 0.4655745E+00 | -0.3952376E+00 | 0.3577402E-02 | -0.2348163E-02 | 0.1229239E-02 |
| 109 | 1.080655 | 1.105309 | 1.127021 | 0.5226265E-02 | 0.2016557E-01 | 0.1476318E-03 | 0.5378423E+00 | -0.3431819E-01 | 0.3812841E-02 | -0.2584289E-02 | 0.1228552E-02 |
| 113 | 0.022941 | 0.004204 | -2.323342 | 0.4885997E-02 | 0.2003595E-01 | 0.1989920E-03 | 0.4838661E+00 | -0.3190137E+00 | 0.3743272E-02 | -0.2477556E-02 | 0.1265716E-02 |
| 133 | 2.319077 | 0.003572 | 0.025431 | 0.4835294E-02 | 0.1988594E-01 | 0.1912378E-03 | 0.4791137E+00 | -0.2861956E+00 | 0.3711307E-02 | -0.2451130E-02 | 0.1260177E-02 |
| 137 | 0.027766 | 2.316554 | -0.063428 | 0.4841089E-02 | 0.2008612E-01 | 0.1918296E-03 | 0.4752866E+00 | -0.4161880E+00 | 0.3745465E-02 | -0.2469399E-02 | 0.1276066E-02 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 57 | -1.807541 | 0.558040 | 1.686738 | 0.3867170E-01 | 0.1628470E+00 | 0.5938986E-01 | 0.1871352E+01 | 0.1074794E-01 | 0.3983884E-01 | -0.3896592E-01 | 0.8729174E-03 |
| 58 | -3.147235 | 3.253758 | -0.114794 | 0.1792822E+00 | 0.7034472E+00 | 0.1791242E+01 | 0.5583975E+01 | 0.1135373E+00 | 0.2809092E+00 | -0.3859566E+00 | -0.1050474E+00 |
| 59 | -3.329775 | -0.031733 | 3.125991 | 0.2472821E+00 | 0.8720223E+00 | 0.3224520E+01 | 0.7698510E+01 | 0.5673269E-02 | 0.4250567E+00 | -0.6321079E+00 | -0.2070512E+00 |
| 60 | -3.251654 | 0.052421 | -3.116301 | 0.2573273E+00 | 0.9390965E+00 | 0.3591865E+01 | 0.7639168E+01 | 0.3249641E-02 | 0.4554293E+00 | -0.6760844E+00 | -0.2206551E+00 |
| 63 | -3.064329 | 0.882444 | 1.947263 | 0.1477984E+00 | 0.5837072E+00 | 0.1152709E+01 | 0.4877539E+01 | 0.7613992E-01 | 0.2159118E+00 | -0.2858969E+00 | -0.6998503E-01 |
| 64 | -1.758673 | 2.780146 | -0.574410 | 0.1844931E+00 | 0.7748642E+00 | 0.1982660E+01 | 0.5317260E+01 | 0.1930869E-01 | 0.3008171E+00 | -0.4079182E+00 | -0.1071011E+00 |
| 69 | -2.782294 | 0.551068 | -1.741015 | 0.1420586E+00 | 0.5947013E+00 | 0.1134414E+01 | 0.4481536E+01 | 0.2368090E-01 | 0.2101659E+00 | -0.2716564E+00 | -0.6149053E-01 |
| 72 | -3.096744 | -3.282539 | 0.072863 | 0.2463719E+00 | 0.8746430E+00 | 0.3210697E+01 | 0.7628416E+01 | 0.9193856E-03 | 0.4237797E+00 | -0.6288987E+00 | -0.2051189E+00 |
| 73 | -2.719880 | 1.812404 | -0.535036 | 0.1425180E+00 | 0.5975057E+00 | 0.1135802E+01 | 0.4484569E+01 | 0.2234957E-01 | 0.2112324E+00 | -0.2730884E+00 | -0.6185599E-01 |
| 74 | -2.956634 | 2.018011 | 0.821552 | 0.1293541E+00 | 0.5057486E+00 | 0.8577175E+00 | 0.4507946E+01 | 0.9541507E-02 | 0.1792868E+00 | -0.2321363E+00 | -0.5284960E-01 |
| 75 | -2.718460 | -1.869043 | 0.565276 | 0.1137467E+00 | 0.4739901E+00 | 0.6843335E+00 | 0.3882179E+01 | 0.1221593E-01 | 0.1556698E+00 | -0.1928420E+00 | -0.3717226E-01 |
| 77 | -2.074629 | 0.841746 | 2.954757 | 0.1237395E+00 | 0.4790872E+00 | 0.7670743E+00 | 0.4419559E+01 | 0.2884072E-01 | 0.1680710E+00 | -0.2163701E+00 | -0.4829916E-01 |
| 80 | -0.543583 | 1.759546 | -2.811165 | 0.1385265E+00 | 0.5834823E+00 | 0.1056078E+01 | 0.4379995E+01 | 0.1884654E-01 | 0.2037324E+00 | -0.2615943E+00 | -0.5786186E-01 |
| 85 | -1.924194 | -3.033189 | -0.858308 | 0.1435934E+00 | 0.5603234E+00 | 0.1070910E+01 | 0.4842449E+01 | 0.5899048E-01 | 0.2064430E+00 | -0.2728051E+00 | -0.6636211E-01 |
| 87 | -1.739198 | -2.805234 | 0.581490 | 0.1373246E+00 | 0.5727136E+00 | 0.1028482E+01 | 0.4398011E+01 | 0.1766710E-01 | 0.2004023E+00 | -0.2576262E+00 | -0.5722390E-01 |
| 89 | -1.696575 | 1.755630 | 0.506378 | 0.5641022E-01 | 0.2287596E+00 | 0.1330335E+00 | 0.2499369E+01 | 0.2255929E-01 | 0.6194969E-01 | -0.6670950E-01 | -0.4759805E-02 |
| 91 | 2.883147 | 0.008794 | 0.028122 | 0.5518376E-02 | 0.2236578E-01 | 0.6796611E-03 | 0.5309431E+00 | 0.3687887E+01 | 0.4222419E-02 | -0.2853394E-02 | 0.1369025E-02 |
| 97 | -1.828035 | 0.532696 | -2.731297 | 0.1325464E+00 | 0.5560211E+00 | 0.9740841E+00 | 0.4270402E+01 | 0.1417449E-01 | 0.1916049E+00 | -0.2442045E+00 | -0.5259963E-01 |
| 101 | -0.816129 | -2.964036 | -2.040171 | 0.1227187E+00 | 0.4760035E+00 | 0.7545151E+00 | 0.4387202E+01 | 0.3421621E-01 | 0.1663474E+00 | -0.2136939E+00 | -0.4734652E-01 |
| 104 | -0.541672 | 1.705772 | 1.751573 | 0.4139722E-01 | 0.1737343E+00 | 0.6984044E-01 | 0.1964927E+01 | 0.2794846E-01 | 0.4317968E-01 | -0.4292578E-01 | 0.2538927E-03 |
| 106 | -0.872085 | 1.942983 | 3.017273 | 0.1420962E+00 | 0.5545848E+00 | 0.1044186E+01 | 0.4807835E+01 | 0.5837214E-01 | 0.2035288E+00 | -0.2684114E+00 | -0.6488261E-01 |
| 107 | -0.619404 | -1.748745 | 2.877032 | 0.1667885E+00 | 0.6934690E+00 | 0.1564860E+01 | 0.5021840E+01 | 0.3538709E-01 | 0.2606819E+00 | -0.3479966E+00 | -0.8731468E-01 |
| 108 | -0.527212 | -1.703570 | -1.781021 | 0.4442363E-01 | 0.1889788E+00 | 0.8349663E-01 | 0.2031843E+01 | 0.6850180E-02 | 0.4749544E-01 | -0.4774618E-01 | -0.2507390E-03 |
| 111 | -0.467684 | -0.471674 | -0.488850 | 0.1896646E+00 | 0.5329592E+00 | 0.1458120E+01 | 0.8095236E+01 | 0.2248206E-02 | 0.2685945E+00 | -0.4039491E+00 | -0.1353547E+00 |
| 112 | 0.476626 | 0.468957 | -0.482136 | 0.1874423E+00 | 0.5228880E+00 | 0.1410536E+01 | 0.8090654E+01 | 0.2976539E-02 | 0.2634191E+00 | -0.3961162E+00 | -0.1326971E+00 |
| 117 | 0.573768 | 1.765402 | 2.818718 | 0.1494350E+00 | 0.6310546E+00 | 0.1250386E+01 | 0.4595152E+01 | 0.2450719E-01 | 0.2260004E+00 | -0.2942372E+00 | -0.6823678E-01 |
| 118 | 0.563142 | 1.694347 | -1.788975 | 0.4301645E-01 | 0.1828762E+00 | 0.7715344E-01 | 0.1989972E+01 | 0.1473988E-01 | 0.4564263E-01 | -0.4556622E-01 | 0.7641381E-04 |
| 120 | 0.082567 | -3.134771 | -3.263219 | 0.2470186E+00 | 0.8804195E+00 | 0.3239503E+01 | 0.7611548E+01 | 0.3766608E-02 | 0.4259597E+00 | -0.6318146E+00 | -0.2058549E+00 |
| 121 | 0.105746 | -2.888597 | 0.088715 | 0.5377953E-02 | 0.2208581E-01 | 0.6497117E-03 | 0.5150645E+00 | 0.5465366E+01 | 0.4154951E-02 | -0.2788452E-02 | 0.1366500E-02 |
| 122 | 0.563447 | -2.740797 | -1.848834 | 0.1040824E+00 | 0.4300380E+00 | 0.5606135E+00 | 0.3690355E+01 | 0.1449104E-01 | 0.1377977E+00 | -0.1680859E+00 | -0.3028820E-01 |
| 123 | 0.835586 | -2.915222 | 2.058269 | 0.8309861E-01 | 0.3316281E+00 | 0.3297790E+00 | 0.3288149E+01 | 0.3193985E-01 | 0.1007065E+00 | -0.1185059E+00 | -0.1779943E-01 |
| 124 | 0.898858 | 1.939498 | -3.060327 | 0.1520250E+00 | 0.5928273E+00 | 0.1211611E+01 | 0.5033574E+01 | 0.6724705E-01 | 0.2231396E+00 | -0.2980723E+00 | -0.7493273E-01 |
| 125 | 0.845474 | -1.923757 | 3.039360 | 0.1407547E+00 | 0.5483986E+00 | 0.1020923E+01 | 0.4785806E+01 | 0.5570136E-01 | 0.2007551E+00 | -0.2644106E+00 | -0.6365550E-01 |
| 126 | 0.576320 | -1.771822 | -2.803233 | 0.1431013E+00 | 0.6039208E+00 | 0.1135805E+01 | 0.4467241E+01 | 0.2259078E-01 | 0.2130643E+00 | -0.2751484E+00 | -0.6208408E-01 |
| 128 | 0.500593 | -1.674790 | 1.793400 | 0.4166046E-01 | 0.1728680E+00 | 0.7022811E-01 | 0.1995747E+01 | 0.5857787E-01 | 0.4318636E-01 | -0.4315572E-01 | 0.3063365E-04 |
| 129 | 0.840570 | 2.950238 | -2.061736 | 0.1308093E+00 | 0.5089578E+00 | 0.8688769E+00 | 0.4563826E+01 | 0.4082332E-01 | 0.1816094E+00 | -0.2359794E+00 | -0.5436998E-01 |
| 130 | 0.528118 | 2.739069 | 1.853476 | 0.1217796E+00 | 0.5088291E+00 | 0.7939037E+00 | 0.4051963E+01 | 0.2697881E-02 | 0.1707114E+00 | -0.2142155E+00 | -0.4350411E-01 |
| 134 | 0.007038 | -0.009386 | -2.869399 | 0.5521000E-02 | 0.2217377E-01 | 0.6833221E-03 | 0.5359651E+00 | 0.2231075E+01 | 0.4190811E-02 | -0.2838178E-02 | 0.1352632E-02 |
| 135 | 1.780501 | -2.796361 | -0.546214 | 0.1616414E+00 | 0.6680141E+00 | 0.1439993E+01 | 0.4947834E+01 | 0.2341232E-01 | 0.2490533E+00 | -0.3311031E+00 | -0.8204979E-01 |
| 136 | 1.695016 | 1.756752 | -0.533429 | 0.4827588E-01 | 0.1979105E+00 | 0.9467287E-01 | 0.2228579E+01 | 0.1241039E-01 | 0.5136255E-01 | -0.5324747E-01 | -0.1884923E-02 |
| 138 | 3.178040 | -3.274727 | -0.052762 | 0.1660080E+00 | 0.6207925E+00 | 0.1437575E+01 | 0.5566066E+01 | 0.1279978E+00 | 0.2474393E+00 | -0.3396804E+00 | -0.9224113E-01 |
| 139 | 1.699155 | -1.763658 | 0.538025 | 0.4547036E-01 | 0.1872210E+00 | 0.8161913E-01 | 0.2132091E+01 | 0.2851871E-01 | 0.4783569E-01 | -0.4886611E-01 | -0.1030426E-02 |
| 141 | 1.735348 | 2.806380 | 0.573287 | 0.1522170E+00 | 0.6393792E+00 | 0.1313145E+01 | 0.4676921E+01 | 0.1468727E-01 | 0.2311601E+00 | -0.3024754E+00 | -0.7131531E-01 |
| 142 | 1.923553 | 3.019060 | -0.872410 | 0.1454496E+00 | 0.5718260E+00 | 0.1123045E+01 | 0.4847709E+01 | 0.4070771E-01 | 0.2108063E+00 | -0.2786560E+00 | -0.6784976E-01 |
| 144 | 2.041315 | -0.835276 | 2.961135 | 0.1342856E+00 | 0.5261086E+00 | 0.9412639E+00 | 0.4612329E+01 | 0.2240312E-01 | 0.1887925E+00 | -0.2460579E+00 | -0.5726537E-01 |
| 146 | 1.848614 | 0.550275 | 2.756798 | 0.1248339E+00 | 0.5238902E+00 | 0.8576711E+00 | 0.4101352E+01 | 0.1634847E-01 | 0.1768425E+00 | -0.2227124E+00 | -0.4586991E-01 |
| 147 | 1.768251 | 0.531403 | -1.691117 | 0.4924036E-01 | 0.2019595E+00 | 0.9934279E-01 | 0.2257100E+01 | 0.2253798E-01 | 0.5265337E-01 | -0.5481686E-01 | -0.2163495E-02 |
| 148 | 2.046711 | 0.833275 | -2.971529 | 0.1258654E+00 | 0.4944564E+00 | 0.8179372E+00 | 0.4405504E+01 | 0.1715206E-01 | 0.1731731E+00 | -0.2227322E+00 | -0.4955903E-01 |
| 149 | 1.974536 | -2.996231 | 0.864536 | 0.1840830E+00 | 0.7135811E+00 | 0.1841188E+01 | 0.5752537E+01 | 0.6640365E-01 | 0.2899677E+00 | -0.4015402E+00 | -0.1115725E+00 |
| 150 | 2.728925 | -1.842173 | -0.511870 | 0.1225169E+00 | 0.5134698E+00 | 0.7980960E+00 | 0.4055940E+01 | 0.4101871E-01 | 0.1723534E+00 | -0.2163394E+00 | -0.4398597E-01 |
| 151 | 2.945498 | 2.042103 | -0.838087 | 0.1297717E+00 | 0.5098041E+00 | 0.8740317E+00 | 0.4496174E+01 | 0.1871445E-01 | 0.1804743E+00 | -0.2334976E+00 | -0.5302331E-01 |
| 152 | 2.727194 | 1.858217 | 0.558794 | 0.1338753E+00 | 0.5641269E+00 | 0.1002681E+01 | 0.4279606E+01 | 0.1288915E-01 | 0.1946145E+00 | -0.2481973E+00 | -0.5358280E-01 |
| 153 | 2.801184 | -0.570727 | -1.734861 | 0.1513606E+00 | 0.6304144E+00 | 0.1293139E+01 | 0.4699031E+01 | 0.3586795E-01 | 0.2284998E+00 | -0.2993959E+00 | -0.7089617E-01 |
| 154 | 3.033020 | -0.855036 | 1.943258 | 0.1564573E+00 | 0.6203142E+00 | 0.1327051E+01 | 0.5046550E+01 | 0.6420112E-01 | 0.2338210E+00 | -0.3125634E+00 | -0.7874242E-01 |
| 155 | 2.797141 | 0.588171 | 1.772040 | 0.1495052E+00 | 0.6339822E+00 | 0.1275845E+01 | 0.4577517E+01 | 0.1201294E-01 | 0.2265830E+00 | -0.2946706E+00 | -0.6808750E-01 |
| 156 | 3.278290 | 0.063644 | 3.136621 | 0.2573474E+00 | 0.9313106E+00 | 0.3571933E+01 | 0.7704033E+01 | 0.1639865E-02 | 0.4541704E+00 | -0.6755132E+00 | -0.2213428E+00 |
| 157 | 3.018240 | 0.881136 | -1.939988 | 0.1541242E+00 | 0.6070406E+00 | 0.1271964E+01 | 0.5029368E+01 | 0.5010286E-01 | 0.2283830E+00 | -0.3050059E+00 | -0.7662289E-01 |
| 158 | 3.286722 | -0.077909 | -3.100262 | 0.2574261E+00 | 0.9368810E+00 | 0.3587663E+01 | 0.7662133E+01 | 0.1786230E-02 | 0.4552513E+00 | -0.6762823E+00 | -0.2210310E+00 |
| 159 | 1.759143 | -0.532602 | 1.700031 | 0.4556190E-01 | 0.1846481E+00 | 0.8151571E-01 | 0.2169059E+01 | 0.1179098E-01 | 0.4746271E-01 | -0.4876340E-01 | -0.1300688E-02 |
| 160 | -1.739807 | -0.545312 | -1.702692 | 0.5054420E-01 | 0.2076881E+00 | 0.1059603E+00 | 0.2292558E+01 | 0.1902473E-01 | 0.5445373E-01 | -0.5698544E-01 | -0.2531701E-02 |
| 161 | -2.936510 | -2.051489 | -0.825757 | 0.1223591E+00 | 0.4755768E+00 | 0.7510928E+00 | 0.4369715E+01 | 0.3124065E-01 | 0.1658518E+00 | -0.2128093E+00 | -0.4695756E-01 |
| 162 | -2.817884 | -0.565967 | 1.794844 | 0.1478352E+00 | 0.6194789E+00 | 0.1207557E+01 | 0.4597795E+01 | 0.2794414E-01 | 0.2219231E+00 | -0.2889764E+00 | -0.6705332E-01 |
| 163 | -2.999621 | -0.887952 | -1.938135 | 0.1526293E+00 | 0.6000692E+00 | 0.1245340E+01 | 0.5005815E+01 | 0.4864859E-01 | 0.2251714E+00 | -0.3003254E+00 | -0.7515404E-01 |
| 164 | -1.958892 | 2.989874 | 0.855557 | 0.1755850E+00 | 0.6808056E+00 | 0.1660027E+01 | 0.5572745E+01 | 0.4573842E-01 | 0.2715491E+00 | -0.3728968E+00 | -0.1013477E+00 |
| 165 | -1.686353 | -1.774118 | -0.540551 | 0.4300105E-01 | 0.1826333E+00 | 0.7699629E-01 | 0.1991429E+01 | 0.9672330E-02 | 0.4559311E-01 | -0.4552789E-01 | 0.6522175E-04 |
| 166 | -2.023123 | -0.862308 | -2.968939 | 0.1323434E+00 | 0.5198415E+00 | 0.9142764E+00 | 0.4555955E+01 | 0.2467176E-01 | 0.1853225E+00 | -0.2406847E+00 | -0.5536214E-01 |
| 167 | -1.901885 | -0.534382 | 2.792363 | 0.1016541E+00 | 0.4234017E+00 | 0.5361623E+00 | 0.3603588E+01 | 0.1194531E-01 | 0.1341405E+00 | -0.1624306E+00 | -0.2829009E-01 |
| 168 | -0.483585 | 0.481648 | 0.440163 | 0.1847114E+00 | 0.5020274E+00 | 0.1332698E+01 | 0.8223217E+01 | 0.9560304E-02 | 0.2556829E+00 | -0.3858590E+00 | -0.1301761E+00 |
| 169 | -0.550329 | -2.714023 | 1.887041 | 0.1271250E+00 | 0.5256521E+00 | 0.8642559E+00 | 0.4213406E+01 | 0.2992512E-02 | 0.1798914E+00 | -0.2283698E+00 | -0.4847838E-01 |
| 170 | -0.868247 | -1.963464 | -3.036399 | 0.1451919E+00 | 0.5666275E+00 | 0.1096619E+01 | 0.4877750E+01 | 0.6098040E-01 | 0.2095991E+00 | -0.2775413E+00 | -0.6794219E-01 |
| 171 | -0.535217 | 2.729366 | -1.868209 | 0.9372320E-01 | 0.3871893E+00 | 0.4463331E+00 | 0.3441663E+01 | 0.1555072E-01 | 0.1200555E+00 | -0.1433137E+00 | -0.2325819E-01 |
| 172 | -0.859036 | 2.937692 | 2.036304 | 0.1039162E+00 | 0.4094867E+00 | 0.5327221E+00 | 0.3865259E+01 | 0.3566512E-01 | 0.1341966E+00 | -0.1660216E+00 | -0.3182495E-01 |
| 173 | -0.043681 | 3.114596 | -3.294112 | 0.2473703E+00 | 0.8786988E+00 | 0.3240885E+01 | 0.7644559E+01 | 0.4216593E-02 | 0.4263358E+00 | -0.6329969E+00 | -0.2066611E+00 |
| 174 | 0.051391 | 3.123635 | 3.266386 | 0.2469287E+00 | 0.8735544E+00 | 0.3221339E+01 | 0.7666713E+01 | 0.7005274E-03 | 0.4246462E+00 | -0.6309038E+00 | -0.2062576E+00 |
| 176 | 0.466448 | -0.469648 | 0.461989 | 0.1855311E+00 | 0.5030948E+00 | 0.1343223E+01 | 0.8266554E+01 | 0.4424723E-02 | 0.2571350E+00 | -0.3884963E+00 | -0.1313613E+00 |
| 177 | 1.853184 | -0.548510 | -2.730508 | 0.1289810E+00 | 0.5397343E+00 | 0.9170899E+00 | 0.4203804E+01 | 0.1812752E-01 | 0.1844948E+00 | -0.2340560E+00 | -0.4956120E-01 |
| 179 | 2.951492 | -2.012001 | 0.836861 | 0.1223805E+00 | 0.4685922E+00 | 0.7391444E+00 | 0.4436137E+01 | 0.1919074E-01 | 0.1647128E+00 | -0.2122776E+00 | -0.4756479E-01 |
| 180 | 3.105509 | 3.279930 | 0.067624 | 0.2568845E+00 | 0.9315894E+00 | 0.3559466E+01 | 0.7678653E+01 | 0.1852976E-02 | 0.4533212E+00 | -0.6737451E+00 | -0.2204239E+00 |
| 181 | 3.951438 | -4.420660 | 0.200497 | 0.3243030E+00 | -0.1775842E+01 | 0.6222938E+01 | -0.5940100E+01 | 0.1840310E-02 | 0.1435546E+00 | -0.7310697E+00 | -0.5875151E+00 |
| 182 | -3.991516 | 4.074857 | -0.929909 | 0.3259106E+00 | -0.1828817E+01 | 0.6390011E+01 | -0.5815769E+01 | 0.2431398E-02 | 0.1383629E+00 | -0.7339300E+00 | -0.5955671E+00 |
| 183 | -0.081260 | -3.102209 | 3.295264 | 0.2459768E+00 | 0.8703652E+00 | 0.3193085E+01 | 0.7645429E+01 | 0.8440725E-03 | 0.4223240E+00 | -0.6270567E+00 | -0.2047327E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 61 | -2.871751 | -0.225084 | -0.163117 | 0.5355365E-02 | 0.2241413E-01 | 0.5178702E-03 | 0.5039720E+00 | -0.2043727E+01 | 0.4206358E-02 | -0.2809185E-02 | 0.1397173E-02 |
| 62 | -1.660893 | -0.546353 | 0.522786 | 0.8679048E-02 | 0.3338855E-01 | 0.9330748E-03 | 0.7564887E+00 | -0.1503524E+01 | 0.6617177E-02 | -0.4887217E-02 | 0.1729960E-02 |
| 65 | -0.170341 | -2.898368 | -0.196686 | 0.5241373E-02 | 0.2209501E-01 | 0.4972587E-03 | 0.4932427E+00 | -0.1974301E+01 | 0.4136594E-02 | -0.2749435E-02 | 0.1387159E-02 |
| 66 | 0.513648 | 1.666137 | 0.514104 | 0.9056428E-02 | 0.3513641E-01 | 0.1004427E-02 | 0.7717039E+00 | -0.1468752E+01 | 0.6985856E-02 | -0.5187609E-02 | 0.1798246E-02 |
| 67 | -0.178576 | 0.150297 | 2.944539 | 0.5027766E-02 | 0.2075358E-01 | 0.4826994E-03 | 0.4899425E+00 | -0.2651417E+01 | 0.3882600E-02 | -0.2576804E-02 | 0.1305796E-02 |
| 68 | -1.432790 | 1.063116 | 2.131958 | 0.2630120E-01 | 0.1048276E+00 | 0.1497806E-01 | 0.1529079E+01 | -0.3956025E+01 | 0.2415001E-01 | -0.2209312E-01 | 0.2056897E-02 |
| 71 | 2.166617 | 1.349078 | -1.118646 | 0.3000628E-01 | 0.1222924E+00 | 0.2132548E-01 | 0.1632679E+01 | -0.5588508E+01 | 0.2870140E-01 | -0.2682971E-01 | 0.1871690E-02 |
| 76 | -2.186314 | 1.057600 | 1.374105 | 0.2766553E-01 | 0.1121072E+00 | 0.1566248E-01 | 0.1555528E+01 | -0.2723753E+01 | 0.2595061E-01 | -0.2387443E-01 | 0.2076186E-02 |
| 78 | -1.652229 | 0.498769 | -0.554253 | 0.9635542E-02 | 0.3835785E-01 | 0.1172302E-02 | 0.7838252E+00 | -0.1444588E+01 | 0.7645718E-02 | -0.5701974E-02 | 0.1943744E-02 |
| 79 | -0.509797 | 0.539998 | -1.657117 | 0.9343253E-02 | 0.3625459E-01 | 0.1093133E-02 | 0.7877958E+00 | -0.1495762E+01 | 0.7232483E-02 | -0.5401317E-02 | 0.1831166E-02 |
| 81 | -0.489276 | 1.667520 | -0.595061 | 0.8940862E-02 | 0.3573667E-01 | 0.1039575E-02 | 0.7426738E+00 | -0.1467861E+01 | 0.7061973E-02 | -0.5189780E-02 | 0.1872194E-02 |
| 82 | -0.182656 | -0.198707 | -2.854287 | 0.5464259E-02 | 0.2267926E-01 | 0.5487561E-03 | 0.5150742E+00 | -0.2326650E+01 | 0.4266606E-02 | -0.2863397E-02 | 0.1403209E-02 |
| 83 | -1.089362 | -2.173986 | -1.361562 | 0.2784171E-01 | 0.1137348E+00 | 0.1868076E-01 | 0.1549577E+01 | -0.6826628E+01 | 0.2629916E-01 | -0.2416463E-01 | 0.2134532E-02 |
| 84 | -1.731133 | 1.724411 | -1.732255 | 0.1237366E-01 | 0.6244549E-01 | 0.2620721E-02 | 0.7304811E+00 | -0.1266800E+01 | 0.1230822E-01 | -0.9005063E-02 | 0.3303156E-02 |
| 86 | -1.723661 | -1.743603 | 1.790596 | 0.1185391E-01 | 0.5923309E-01 | 0.2347256E-02 | 0.7169434E+00 | -0.1258441E+01 | 0.1164163E-01 | -0.8474988E-02 | 0.3166642E-02 |
| 90 | -0.534308 | -1.659436 | 0.514608 | 0.8943550E-02 | 0.3468770E-01 | 0.9895402E-03 | 0.7655158E+00 | -0.1481770E+01 | 0.6887700E-02 | -0.5103474E-02 | 0.1784226E-02 |
| 92 | 0.179863 | 2.902919 | -0.225140 | 0.5477778E-02 | 0.2308226E-01 | 0.5350052E-03 | 0.5081697E+00 | -0.1904938E+01 | 0.4335781E-02 | -0.2900997E-02 | 0.1434784E-02 |
| 94 | -1.002192 | 2.153020 | 1.475607 | 0.2768746E-01 | 0.1119265E+00 | 0.1373195E-01 | 0.1560098E+01 | -0.2024628E+01 | 0.2593011E-01 | -0.2387858E-01 | 0.2051528E-02 |
| 95 | -0.585066 | -0.510826 | 1.696582 | 0.7545676E-02 | 0.2854252E-01 | 0.6587009E-03 | 0.7008383E+00 | -0.1460131E+01 | 0.5590574E-02 | -0.4045518E-02 | 0.1545056E-02 |
| 98 | 1.710587 | 1.752822 | 1.751611 | 0.1218887E-01 | 0.6160276E-01 | 0.2521205E-02 | 0.7221352E+00 | -0.1243444E+01 | 0.1212069E-01 | -0.8840690E-02 | 0.3280000E-02 |
| 99 | 0.540249 | -0.530997 | -1.662468 | 0.9164377E-02 | 0.3576846E-01 | 0.1047475E-02 | 0.7731869E+00 | -0.1476415E+01 | 0.7113731E-02 | -0.5285347E-02 | 0.1828384E-02 |
| 100 | -2.140785 | -1.439782 | -1.037706 | 0.2838704E-01 | 0.1143385E+00 | 0.1673574E-01 | 0.1592041E+01 | -0.2937232E+01 | 0.2664106E-01 | -0.2469750E-01 | 0.1943560E-02 |
| 102 | 1.654735 | 0.534633 | 0.536305 | 0.9001220E-02 | 0.3489129E-01 | 0.9850912E-03 | 0.7692457E+00 | -0.1462406E+01 | 0.6933548E-02 | -0.5144272E-02 | 0.1789275E-02 |
| 105 | 0.511213 | 0.557480 | 1.655447 | 0.8394343E-02 | 0.3208944E-01 | 0.8394459E-03 | 0.7445528E+00 | -0.1470734E+01 | 0.6343753E-02 | -0.4665144E-02 | 0.1678608E-02 |
| 110 | -1.141712 | -1.315451 | -2.189975 | 0.2842412E-01 | 0.1159427E+00 | 0.1903251E-01 | 0.1573432E+01 | -0.5429724E+01 | 0.2692496E-01 | -0.2486423E-01 | 0.2060729E-02 |
| 114 | 0.199353 | 0.181886 | -2.865803 | 0.5462055E-02 | 0.2265459E-01 | 0.5505437E-03 | 0.5152884E+00 | -0.2344555E+01 | 0.4262168E-02 | -0.2860687E-02 | 0.1401481E-02 |
| 115 | 0.528421 | -1.669386 | -0.552002 | 0.8691523E-02 | 0.3407190E-01 | 0.9465790E-03 | 0.7430932E+00 | -0.1470773E+01 | 0.6733592E-02 | -0.4949208E-02 | 0.1784383E-02 |
| 116 | 1.661571 | -0.532426 | -0.514947 | 0.9174937E-02 | 0.3610202E-01 | 0.1053195E-02 | 0.7675148E+00 | -0.1460403E+01 | 0.7171539E-02 | -0.5317572E-02 | 0.1853967E-02 |
| 119 | 0.164327 | -2.883245 | 0.149990 | 0.5375891E-02 | 0.2238408E-01 | 0.6071895E-03 | 0.5078765E+00 | -0.6014859E+01 | 0.4204361E-02 | -0.2812702E-02 | 0.1391659E-02 |
| 127 | 2.885615 | -0.123041 | 0.158152 | 0.5500936E-02 | 0.2279833E-01 | 0.6028758E-03 | 0.5181289E+00 | -0.3455979E+01 | 0.4291908E-02 | -0.2884234E-02 | 0.1407674E-02 |
| 131 | 1.197923 | 1.265610 | -2.192359 | 0.2760091E-01 | 0.1117531E+00 | 0.1799168E-01 | 0.1554387E+01 | -0.6637844E+01 | 0.2586333E-01 | -0.2378839E-01 | 0.2074942E-02 |
| 132 | 1.109649 | -1.318818 | 2.174310 | 0.2815180E-01 | 0.1144758E+00 | 0.1877242E-01 | 0.1568230E+01 | -0.5903497E+01 | 0.2655948E-01 | -0.2450001E-01 | 0.2059465E-02 |
| 140 | 1.745429 | -1.742229 | -1.728122 | 0.1215891E-01 | 0.6135615E-01 | 0.2516363E-02 | 0.7220701E+00 | -0.1253119E+01 | 0.1207200E-01 | -0.8804966E-02 | 0.3267036E-02 |
| 143 | 2.168501 | -1.305574 | 1.136638 | 0.2834333E-01 | 0.1145587E+00 | 0.1904910E-01 | 0.1584905E+01 | -0.6757541E+01 | 0.2665831E-01 | -0.2467694E-01 | 0.1981366E-02 |
| 145 | 2.869468 | 0.186829 | -0.148695 | 0.5479699E-02 | 0.2271798E-01 | 0.5742071E-03 | 0.5166201E+00 | -0.2750925E+01 | 0.4275354E-02 | -0.2871212E-02 | 0.1404142E-02 |
| 175 | 0.984642 | -2.155996 | 1.509262 | 0.2568487E-01 | 0.1032394E+00 | 0.1140449E-01 | 0.1492439E+01 | -0.1954567E+01 | 0.2362651E-01 | -0.2144316E-01 | 0.2183344E-02 |
| 178 | 1.064716 | 2.151845 | -1.413275 | 0.2845069E-01 | 0.1150887E+00 | 0.1788027E-01 | 0.1587578E+01 | -0.3738087E+01 | 0.2679446E-01 | -0.2481675E-01 | 0.1977712E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 128 | 1 | 13 | 2.426101 | 2.427707 | 29 |
| 2 | 107 | 1 | 24 | 1.845519 | 1.846025 | 24 |
| 3 | 169 | 1 | 26 | 1.955494 | 1.955991 | 25 |
| 4 | 125 | 1 | 33 | 1.924705 | 1.925650 | 27 |
| 5 | 123 | 1 | 39 | 2.133335 | 2.133791 | 30 |
| 6 | 183 | 1 | 41 | 1.707750 | 1.707760 | 22 |
| 7 | 108 | 2 | 14 | 2.395372 | 2.397189 | 30 |
| 8 | 126 | 2 | 21 | 1.905064 | 1.905659 | 27 |
| 9 | 122 | 2 | 28 | 2.035277 | 2.035811 | 26 |
| 10 | 170 | 2 | 36 | 1.911937 | 1.912715 | 25 |
| 11 | 101 | 2 | 37 | 1.982049 | 1.982950 | 28 |
| 12 | 120 | 2 | 42 | 1.705873 | 1.705883 | 22 |
| 13 | 118 | 3 | 15 | 2.409998 | 2.411830 | 30 |
| 14 | 80 | 3 | 23 | 1.918128 | 1.918727 | 25 |
| 15 | 171 | 3 | 25 | 2.077313 | 2.077755 | 27 |
| 16 | 124 | 3 | 34 | 1.893128 | 1.893854 | 27 |
| 17 | 129 | 3 | 40 | 1.955275 | 1.956182 | 28 |
| 18 | 173 | 3 | 43 | 1.705356 | 1.705368 | 20 |
| 19 | 104 | 4 | 16 | 2.427877 | 2.429444 | 30 |
| 20 | 117 | 4 | 22 | 1.887440 | 1.887945 | 27 |
| 21 | 130 | 4 | 27 | 1.971461 | 1.971976 | 31 |
| 22 | 106 | 4 | 35 | 1.921197 | 1.922091 | 27 |
| 23 | 172 | 4 | 38 | 2.046047 | 2.046573 | 26 |
| 24 | 174 | 4 | 44 | 1.706219 | 1.706228 | 21 |
| 25 | 139 | 5 | 13 | 2.381404 | 2.383412 | 31 |
| 26 | 150 | 5 | 18 | 1.969213 | 1.970126 | 25 |
| 27 | 135 | 5 | 28 | 1.859136 | 1.859878 | 26 |
| 28 | 179 | 5 | 29 | 1.984753 | 1.985911 | 25 |
| 29 | 149 | 5 | 39 | 1.818034 | 1.819095 | 23 |
| 30 | 138 | 5 | 45 | 1.857975 | 1.859876 | 25 |
| 31 | 136 | 6 | 15 | 2.382296 | 2.383985 | 32 |
| 32 | 152 | 6 | 20 | 1.956200 | 1.956542 | 27 |
| 33 | 141 | 6 | 27 | 1.905849 | 1.906314 | 27 |
| 34 | 151 | 6 | 31 | 1.981536 | 1.982239 | 25 |
| 35 | 142 | 6 | 40 | 1.935909 | 1.936649 | 27 |
| 36 | 180 | 6 | 46 | 1.718338 | 1.718343 | 23 |
| 37 | 89 | 7 | 16 | 2.312007 | 2.313427 | 27 |
| 38 | 73 | 7 | 19 | 1.933805 | 1.934313 | 25 |
| 39 | 64 | 7 | 25 | 1.832079 | 1.832636 | 23 |
| 40 | 74 | 7 | 32 | 1.984563 | 1.985338 | 25 |
| 41 | 164 | 7 | 38 | 1.863424 | 1.864223 | 25 |
| 42 | 58 | 7 | 47 | 1.848122 | 1.849897 | 24 |
| 43 | 165 | 8 | 14 | 2.409683 | 2.411481 | 27 |
| 44 | 75 | 8 | 17 | 1.998793 | 1.999412 | 25 |
| 45 | 87 | 8 | 26 | 1.922301 | 1.922925 | 25 |
| 46 | 161 | 8 | 30 | 1.982465 | 1.983348 | 25 |
| 47 | 85 | 8 | 37 | 1.917356 | 1.918171 | 25 |
| 48 | 72 | 8 | 48 | 1.707062 | 1.707073 | 20 |
| 49 | 160 | 9 | 14 | 2.363117 | 2.364807 | 27 |
| 50 | 69 | 9 | 19 | 1.933496 | 1.933971 | 25 |
| 51 | 97 | 9 | 23 | 1.961038 | 1.961447 | 27 |
| 52 | 163 | 9 | 30 | 1.917362 | 1.918075 | 25 |
| 53 | 166 | 9 | 36 | 1.973349 | 1.974025 | 25 |
| 54 | 60 | 9 | 49 | 1.717513 | 1.717518 | 23 |
| 55 | 57 | 10 | 16 | 2.455986 | 2.457465 | 27 |
| 56 | 162 | 10 | 17 | 1.892877 | 1.893460 | 25 |
| 57 | 167 | 10 | 24 | 2.042676 | 2.043136 | 25 |
| 58 | 63 | 10 | 32 | 1.903127 | 1.903667 | 24 |
| 59 | 77 | 10 | 35 | 1.978548 | 1.979440 | 25 |
| 60 | 59 | 10 | 50 | 1.705617 | 1.705629 | 21 |
| 61 | 159 | 11 | 13 | 2.408005 | 2.409836 | 27 |
| 62 | 155 | 11 | 20 | 1.911654 | 1.912077 | 25 |
| 63 | 146 | 11 | 22 | 1.983929 | 1.984287 | 26 |
| 64 | 154 | 11 | 29 | 1.905525 | 1.906025 | 25 |
| 65 | 144 | 11 | 33 | 1.968134 | 1.968856 | 28 |
| 66 | 156 | 11 | 51 | 1.717609 | 1.717616 | 25 |
| 67 | 147 | 12 | 15 | 2.374309 | 2.375998 | 30 |
| 68 | 153 | 12 | 18 | 1.909436 | 1.910020 | 25 |
| 69 | 177 | 12 | 21 | 1.971934 | 1.972304 | 25 |
| 70 | 157 | 12 | 31 | 1.912889 | 1.913586 | 26 |
| 71 | 148 | 12 | 34 | 1.992991 | 1.993691 | 26 |
| 72 | 158 | 12 | 52 | 1.717398 | 1.717405 | 22 |
| 73 | 176 | 13 | 53 | 1.699987 | 1.699998 | 20 |
| 74 | 111 | 14 | 53 | 1.689184 | 1.689189 | 24 |
| 75 | 112 | 15 | 53 | 1.694300 | 1.694304 | 28 |
| 76 | 168 | 16 | 53 | 1.701578 | 1.701606 | 23 |
| 77 | 91 | 18 | 20 | 3.250853 | 3.259545 | 35 |
| 78 | 134 | 21 | 23 | 3.250600 | 3.260529 | 35 |
| 79 | 121 | 26 | 28 | 3.248130 | 3.263613 | 35 |
| 80 | 181 | 45 | 55 | 0.985315 | 0.985617 | 21 |
| 81 | 182 | 47 | 54 | 0.982335 | 0.982635 | 19 |
Timing
| Factor | |
|---|---|
| Cpu | 294008.09 |
| System | 550.47 |
| Elapsed | 296067.59 |
Report data
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