GENERAL INFO
| Title: | /PMoW P01Mo04W07O39-3H-iso-230400 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115207 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H3Mo4O39PW7 |
| 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: | -4 |
| 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 | 0.33 |
| System | 0.04 |
| Elapsed | 0.42 |
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 | 0.60 |
| System | 0.01 |
| Elapsed | 0.66 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.44 |
| System | 0.03 |
| Elapsed | 0.51 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.33 |
| System | 0.04 |
| Elapsed | 1.42 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -377.0214 | eV |
| Kinetic Energy | 403.1059 | eV |
| Coulomb (Steric+OrbInt) Energy | -84.2287 | eV |
| XC Energy | -376.0791 | eV |
| Solvation | -18.7195 | eV |
| Total Bonding Energy | -452.9429 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000072637 |
| Orthogonalized Fragments: | 0.00044156553397 |
| SCF: | 0.00028627858761 |
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 |
|---|---|---|---|
| 2.54552780 | -1.09164672 | -2.27804390 | 3.58620807 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -12.76813245 | 2.65132785 | -4.92117560 | 11.25875325 | 16.85579172 | 1.50937920 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 4.534223 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 49.112 | 41.306 | 222.231 | 312.649 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 140.769 | 142.546 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 216.444 | 222.405 | |
| G (kJ.mol-1 // kcal.mol-1) | -43493.5 // -10395.2 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| W | 0.081222 | -2.549845 | 2.516225 |
| W | 0.112293 | 2.479009 | -2.507611 |
| W | -2.555892 | 2.511951 | 0.132923 |
| W | -2.618628 | -2.483350 | -0.085327 |
| W | -2.568724 | -0.105733 | -2.551430 |
| W | -2.532541 | 0.120527 | 2.603353 |
| W | 2.554614 | -0.161000 | 2.545425 |
| P | -0.077203 | -0.022015 | -0.010716 |
| Mo | -0.064433 | 2.556632 | 2.554344 |
| Mo | 2.476959 | -2.613546 | -0.014021 |
| Mo | 2.569946 | 2.542833 | -0.068865 |
| Mo | 2.624435 | 0.065050 | -2.570757 |
| O | 0.839369 | -0.919453 | 0.885551 |
| O | -1.030558 | -0.882377 | -0.869170 |
| O | 0.838454 | 0.865220 | -0.909345 |
| O | -0.926497 | 0.906725 | 0.932675 |
| O | -3.049162 | -1.153425 | 1.227264 |
| O | 3.095779 | -1.151789 | -1.154005 |
| O | -3.035555 | 1.130702 | -1.129303 |
| O | 3.005518 | 1.209365 | 1.222615 |
| O | 1.370553 | -1.266055 | -3.126205 |
| O | 1.154842 | 1.188555 | 3.013835 |
| O | -1.164071 | 1.083766 | -3.025907 |
| O | -1.180015 | -1.152460 | 3.049856 |
| O | -1.184661 | 2.959961 | -1.175642 |
| O | -1.196210 | -2.997705 | 1.176094 |
| O | 1.141218 | 3.065475 | 1.152180 |
| O | 1.209497 | -3.064679 | -1.198009 |
| O | 3.365155 | -1.467783 | 1.516672 |
| O | -3.483031 | -1.498148 | -1.460305 |
| O | 3.390499 | 1.513816 | -1.454953 |
| O | -3.417870 | 1.493374 | 1.532740 |
| O | 1.446351 | -1.470299 | 3.413125 |
| O | 1.517923 | 1.444289 | -3.377989 |
| O | -1.519831 | 1.533845 | 3.415835 |
| O | -1.810675 | -1.606570 | -3.481591 |
| O | -1.555791 | -3.465313 | -1.426469 |
| O | -1.520648 | 3.387822 | 1.491785 |
| O | 1.496313 | -3.379648 | 1.526880 |
| O | 1.488055 | 3.359518 | -1.507170 |
| O | -0.214694 | -3.750608 | 3.726534 |
| O | 3.886614 | -0.107935 | -3.728292 |
| O | -0.187565 | 3.661298 | -3.735141 |
| O | 0.216274 | 3.768645 | 3.743967 |
| O | 3.726429 | -3.789578 | -0.218977 |
| O | 3.745707 | 3.764168 | 0.218062 |
| O | -3.757786 | 3.716336 | -0.184978 |
| O | -3.832493 | -3.674776 | 0.236258 |
| O | -3.791218 | 0.317271 | -3.700934 |
| O | -3.731426 | -0.167639 | 3.816970 |
| O | 3.735262 | 0.148925 | 3.773028 |
| H | -1.566867 | -2.364478 | -2.877024 |
| H | -0.574611 | -3.357745 | -1.286640 |
| H | 1.135577 | -1.962126 | -2.435117 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 54 |
| 3,-1 | 79 |
| 3,+1 | 40 |
| 3,+3 | 14 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 0.081222 | -2.549845 | 2.516225 | 0.4361414E+07 |
| 2 | 0.112293 | 2.479009 | -2.507611 | 0.4361414E+07 |
| 3 | -2.555892 | 2.511951 | 0.132923 | 0.4361414E+07 |
| 4 | -2.618628 | -2.483350 | -0.085327 | 0.4361414E+07 |
| 5 | -2.568724 | -0.105733 | -2.551430 | 0.4361414E+07 |
| 6 | -2.532541 | 0.120527 | 2.603353 | 0.4361414E+07 |
| 7 | 2.554614 | -0.161000 | 2.545425 | 0.4361414E+07 |
| 8 | -0.077203 | -0.022015 | -0.010716 | 0.2439519E+04 |
| 9 | -0.064433 | 2.556632 | 2.554344 | 0.1240649E+06 |
| 10 | 2.476959 | -2.613546 | -0.014021 | 0.1240649E+06 |
| 11 | 2.569946 | 2.542833 | -0.068865 | 0.1240649E+06 |
| 12 | 2.624435 | 0.065050 | -2.570757 | 0.1240649E+06 |
| 13 | 0.839369 | -0.919453 | 0.885551 | 0.3187807E+03 |
| 14 | -1.030558 | -0.882377 | -0.869170 | 0.3187781E+03 |
| 15 | 0.838454 | 0.865220 | -0.909345 | 0.3187819E+03 |
| 16 | -0.926497 | 0.906725 | 0.932675 | 0.3187706E+03 |
| 17 | -3.049162 | -1.153425 | 1.227264 | 0.3188771E+03 |
| 18 | 3.095779 | -1.151789 | -1.154005 | 0.3190007E+03 |
| 19 | -3.035555 | 1.130702 | -1.129303 | 0.3188793E+03 |
| 20 | 3.005518 | 1.209365 | 1.222615 | 0.3189502E+03 |
| 21 | 1.370553 | -1.266055 | -3.126205 | 0.3188367E+03 |
| 22 | 1.154842 | 1.188555 | 3.013835 | 0.3189830E+03 |
| 23 | -1.164071 | 1.083766 | -3.025907 | 0.3188755E+03 |
| 24 | -1.180015 | -1.152460 | 3.049856 | 0.3188774E+03 |
| 25 | -1.184661 | 2.959961 | -1.175642 | 0.3188718E+03 |
| 26 | -1.196210 | -2.997705 | 1.176094 | 0.3188745E+03 |
| 27 | 1.141218 | 3.065475 | 1.152180 | 0.3190208E+03 |
| 28 | 1.209497 | -3.064679 | -1.198009 | 0.3192761E+03 |
| 29 | 3.365155 | -1.467783 | 1.516672 | 0.3190584E+03 |
| 30 | -3.483031 | -1.498148 | -1.460305 | 0.3189642E+03 |
| 31 | 3.390499 | 1.513816 | -1.454953 | 0.3191025E+03 |
| 32 | -3.417870 | 1.493374 | 1.532740 | 0.3189655E+03 |
| 33 | 1.446351 | -1.470299 | 3.413125 | 0.3189544E+03 |
| 34 | 1.517923 | 1.444289 | -3.377989 | 0.3190337E+03 |
| 35 | -1.519831 | 1.533845 | 3.415835 | 0.3190243E+03 |
| 36 | -1.810675 | -1.606570 | -3.481591 | 0.3187469E+03 |
| 37 | -1.555791 | -3.465313 | -1.426469 | 0.3187195E+03 |
| 38 | -1.520648 | 3.387822 | 1.491785 | 0.3190290E+03 |
| 39 | 1.496313 | -3.379648 | 1.526880 | 0.3190070E+03 |
| 40 | 1.488055 | 3.359518 | -1.507170 | 0.3190313E+03 |
| 41 | -0.214694 | -3.750608 | 3.726534 | 0.3193656E+03 |
| 42 | 3.886614 | -0.107935 | -3.728292 | 0.3194980E+03 |
| 43 | -0.187565 | 3.661298 | -3.735141 | 0.3193716E+03 |
| 44 | 0.216274 | 3.768645 | 3.743967 | 0.3195020E+03 |
| 45 | 3.726429 | -3.789578 | -0.218977 | 0.3194708E+03 |
| 46 | 3.745707 | 3.764168 | 0.218062 | 0.3195112E+03 |
| 47 | -3.757786 | 3.716336 | -0.184978 | 0.3193633E+03 |
| 48 | -3.832493 | -3.674776 | 0.236258 | 0.3193606E+03 |
| 49 | -3.791218 | 0.317271 | -3.700934 | 0.3193601E+03 |
| 50 | -3.731426 | -0.167639 | 3.816970 | 0.3193661E+03 |
| 51 | 3.735262 | 0.148925 | 3.773028 | 0.3193593E+03 |
| 52 | -1.566867 | -2.364478 | -2.877024 | 0.4380295E+00 |
| 53 | -0.574611 | -3.357745 | -1.286640 | 0.4412682E+00 |
| 54 | 1.135577 | -1.962126 | -2.435117 | 0.4295611E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 55 | -3.275268 | -3.128191 | 0.087792 | 0.2480563E+00 | 0.9119478E+00 | 0.3338471E+01 | 0.7399918E+01 | 0.1219058E-02 | 0.4331721E+00 | -0.6383572E+00 | -0.2051851E+00 |
| 57 | -1.764716 | -0.480537 | -1.670199 | 0.4529485E-01 | 0.1794772E+00 | 0.7984976E-01 | 0.2209794E+01 | 0.1635440E-01 | 0.4643818E-01 | -0.4800707E-01 | -0.1568889E-02 |
| 58 | -3.230390 | 0.122536 | -3.173403 | 0.2484250E+00 | 0.9088229E+00 | 0.3335676E+01 | 0.7443765E+01 | 0.3614873E-02 | 0.4333481E+00 | -0.6394906E+00 | -0.2061424E+00 |
| 59 | -2.802571 | 0.550070 | -1.789776 | 0.1393051E+00 | 0.5917565E+00 | 0.1101629E+01 | 0.4359282E+01 | 0.4871054E-02 | 0.2061108E+00 | -0.2642825E+00 | -0.5817169E-01 |
| 62 | -3.181493 | -0.034901 | 3.260210 | 0.2488145E+00 | 0.9032598E+00 | 0.3329148E+01 | 0.7509194E+01 | 0.1075238E-02 | 0.4331580E+00 | -0.6405011E+00 | -0.2073431E+00 |
| 64 | -2.985123 | 0.848988 | 2.021960 | 0.1388841E+00 | 0.5521363E+00 | 0.1024450E+01 | 0.4648587E+01 | 0.2974561E-01 | 0.1989666E+00 | -0.2598992E+00 | -0.6093254E-01 |
| 66 | -2.031269 | -2.988707 | -0.783509 | 0.1362284E+00 | 0.5019510E+00 | 0.9285610E+00 | 0.4951435E+01 | 0.1004697E+00 | 0.1872159E+00 | -0.2489441E+00 | -0.6172815E-01 |
| 71 | -1.822239 | 2.734559 | -0.561328 | 0.1369759E+00 | 0.5767799E+00 | 0.1053673E+01 | 0.4348539E+01 | 0.1040992E-01 | 0.2006362E+00 | -0.2570775E+00 | -0.5644126E-01 |
| 83 | 1.672385 | 1.677109 | -0.483781 | 0.3113058E-01 | 0.1252830E+00 | 0.3379935E-01 | 0.1694466E+01 | 0.1063638E-01 | 0.2972584E-01 | -0.2813091E-01 | 0.1594924E-02 |
| 85 | -0.488063 | 1.700806 | 1.711894 | 0.3769101E-01 | 0.1546478E+00 | 0.5463852E-01 | 0.1887988E+01 | 0.1445593E-01 | 0.3794017E-01 | -0.3721841E-01 | 0.7217675E-03 |
| 87 | 0.461150 | 1.635005 | -1.671681 | 0.4823236E-01 | 0.1922783E+00 | 0.9256932E-01 | 0.2290413E+01 | 0.1112234E-01 | 0.5039624E-01 | -0.5272291E-01 | -0.2326673E-02 |
| 88 | 0.857517 | 1.916260 | -2.952985 | 0.1398801E+00 | 0.5568712E+00 | 0.1043825E+01 | 0.4664282E+01 | 0.3225194E-01 | 0.2010371E+00 | -0.2628563E+00 | -0.6181926E-01 |
| 90 | 0.845797 | 2.930620 | -1.963360 | 0.1527365E+00 | 0.6083190E+00 | 0.1264507E+01 | 0.4943709E+01 | 0.4663861E-01 | 0.2266929E+00 | -0.3013060E+00 | -0.7461311E-01 |
| 92 | 0.572813 | 2.807226 | 1.808146 | 0.1395652E+00 | 0.5802232E+00 | 0.1067395E+01 | 0.4459781E+01 | 0.1538021E-01 | 0.2045234E+00 | -0.2639910E+00 | -0.5946758E-01 |
| 93 | 1.960584 | -0.646260 | -2.834221 | 0.1479784E+00 | 0.5578791E+00 | 0.1124245E+01 | 0.5113720E+01 | 0.1156817E+00 | 0.2118481E+00 | -0.2842264E+00 | -0.7237830E-01 |
| 97 | 1.952009 | -0.856389 | 2.990788 | 0.1497731E+00 | 0.5942799E+00 | 0.1208625E+01 | 0.4897921E+01 | 0.3358560E-01 | 0.2203273E+00 | -0.2920847E+00 | -0.7175736E-01 |
| 98 | 1.661456 | -0.529921 | 1.682621 | 0.3650665E-01 | 0.1416270E+00 | 0.4569625E-01 | 0.1954731E+01 | 0.2413954E-01 | 0.3513962E-01 | -0.3487248E-01 | 0.2671375E-03 |
| 102 | 3.008560 | 0.826194 | -1.970560 | 0.1211473E+00 | 0.4915550E+00 | 0.7662095E+00 | 0.4158126E+01 | 0.2235193E-01 | 0.1670903E+00 | -0.2112918E+00 | -0.4420155E-01 |
| 103 | 2.984017 | 1.986811 | -0.802579 | 0.1451715E+00 | 0.5755296E+00 | 0.1113574E+01 | 0.4801180E+01 | 0.4657524E-01 | 0.2110558E+00 | -0.2782292E+00 | -0.6717342E-01 |
| 105 | 1.985856 | 2.952875 | -0.824240 | 0.1235819E+00 | 0.4880368E+00 | 0.7797741E+00 | 0.4329308E+01 | 0.2913203E-01 | 0.1693754E+00 | -0.2167415E+00 | -0.4736618E-01 |
| 107 | -1.786944 | -1.644251 | -0.462862 | 0.4762596E-01 | 0.1900687E+00 | 0.8981754E-01 | 0.2268691E+01 | 0.9885968E-02 | 0.4964509E-01 | -0.5177301E-01 | -0.2127910E-02 |
| 108 | -3.061046 | -1.947607 | -0.821206 | 0.1587047E+00 | 0.6347985E+00 | 0.1377572E+01 | 0.5050025E+01 | 0.6374101E-01 | 0.2393726E+00 | -0.3200456E+00 | -0.8067297E-01 |
| 109 | -1.815518 | 0.529225 | -2.788464 | 0.1543106E+00 | 0.6478660E+00 | 0.1361679E+01 | 0.4721945E+01 | 0.1218563E-01 | 0.2354438E+00 | -0.3089211E+00 | -0.7347731E-01 |
| 111 | -1.697168 | 0.502943 | 1.731211 | 0.4192410E-01 | 0.1643206E+00 | 0.6444632E-01 | 0.2121749E+01 | 0.1277058E-01 | 0.4191373E-01 | -0.4274731E-01 | -0.8335799E-03 |
| 112 | -1.981891 | 0.873074 | 3.018291 | 0.1515163E+00 | 0.6020712E+00 | 0.1239042E+01 | 0.4928685E+01 | 0.4276991E-01 | 0.2239877E+00 | -0.2974576E+00 | -0.7346987E-01 |
| 113 | -0.214561 | -1.417703 | -3.255806 | 0.5115625E-02 | 0.1980575E-01 | 0.7088013E-03 | 0.5284286E+00 | 0.9924831E-01 | 0.3737039E-02 | -0.2522640E-02 | 0.1214399E-02 |
| 116 | 0.033320 | -3.244729 | -1.259260 | 0.3286279E-01 | 0.1034579E+00 | 0.4664837E-01 | 0.2245725E+01 | 0.5190795E-02 | 0.2692374E-01 | -0.2798300E-01 | -0.1059260E-02 |
| 118 | -0.793908 | -3.379844 | -1.315755 | 0.3194420E+00 | -0.1656413E+01 | 0.5713540E+01 | -0.6210090E+01 | 0.3940253E-02 | 0.1525343E+00 | -0.7191719E+00 | -0.5666376E+00 |
| 120 | 0.259899 | -1.172596 | -1.858918 | 0.5223683E-02 | 0.2104856E-01 | 0.6344106E-03 | 0.5148558E+00 | 0.7964618E+00 | 0.3959633E-02 | -0.2657127E-02 | 0.1302506E-02 |
| 126 | -0.468414 | -0.368605 | -0.356628 | 0.2077159E+00 | 0.7769303E+00 | 0.2549042E+01 | 0.6461711E+01 | 0.2822710E-01 | 0.3386675E+00 | -0.4831024E+00 | -0.1444349E+00 |
| 128 | 0.580809 | 1.827536 | 2.779539 | 0.1496495E+00 | 0.6284862E+00 | 0.1250315E+01 | 0.4624975E+01 | 0.2432103E-01 | 0.2258616E+00 | -0.2946016E+00 | -0.6874003E-01 |
| 129 | 2.923168 | -2.000809 | 0.787214 | 0.8951963E-01 | 0.3587280E+00 | 0.3875592E+00 | 0.3441214E+01 | 0.7837563E-02 | 0.1112238E+00 | -0.1327656E+00 | -0.2154182E-01 |
| 130 | 2.786673 | -1.837024 | -0.614333 | 0.1278034E+00 | 0.5231702E+00 | 0.8712859E+00 | 0.4271111E+01 | 0.1188552E-01 | 0.1802999E+00 | -0.2298073E+00 | -0.4950740E-01 |
| 131 | 2.973625 | -0.861004 | 1.984208 | 0.1808827E+00 | 0.7122426E+00 | 0.1801211E+01 | 0.5597324E+01 | 0.5417962E-01 | 0.2848176E+00 | -0.3915746E+00 | -0.1067570E+00 |
| 132 | -2.997035 | 1.958012 | 0.877136 | 0.1458031E+00 | 0.5775998E+00 | 0.1137601E+01 | 0.4818711E+01 | 0.3501580E-01 | 0.2122369E+00 | -0.2800738E+00 | -0.6783694E-01 |
| 133 | -3.206330 | 3.163704 | -0.038504 | 0.2482387E+00 | 0.9050767E+00 | 0.3322822E+01 | 0.7465238E+01 | 0.2768346E-02 | 0.4323717E+00 | -0.6384741E+00 | -0.2061025E+00 |
| 134 | -1.620743 | -2.193123 | -3.010838 | 0.3149351E+00 | -0.1595674E+01 | 0.5507403E+01 | -0.6295602E+01 | 0.1408854E-02 | 0.1526264E+00 | -0.7041714E+00 | -0.5515450E+00 |
| 137 | -2.160915 | -0.916821 | -3.017920 | 0.1534762E+00 | 0.5836285E+00 | 0.1240965E+01 | 0.5194518E+01 | 0.1224902E+00 | 0.2235909E+00 | -0.3012748E+00 | -0.7768381E-01 |
| 139 | -0.587550 | -1.801996 | 2.784380 | 0.1340845E+00 | 0.5643303E+00 | 0.1005189E+01 | 0.4289212E+01 | 0.8425151E-02 | 0.1949106E+00 | -0.2487386E+00 | -0.5382800E-01 |
| 140 | 0.106850 | -1.961836 | -1.013121 | 0.7084939E-02 | 0.2767699E-01 | 0.1203259E-02 | 0.6507104E+00 | 0.8018223E+00 | 0.5363237E-02 | -0.3807225E-02 | 0.1556012E-02 |
| 143 | 0.447911 | -1.698398 | 1.666022 | 0.4372685E-01 | 0.1725914E+00 | 0.7222063E-01 | 0.2166910E+01 | 0.1139511E-01 | 0.4434816E-01 | -0.4554846E-01 | -0.1200299E-02 |
| 144 | 0.806658 | -1.964532 | 2.973950 | 0.1369326E+00 | 0.5456882E+00 | 0.9959503E+00 | 0.4593881E+01 | 0.2615651E-01 | 0.1953992E+00 | -0.2543763E+00 | -0.5897710E-01 |
| 146 | 1.810682 | 2.799450 | 0.575721 | 0.1285701E+00 | 0.5357449E+00 | 0.8937601E+00 | 0.4212645E+01 | 0.9353470E-02 | 0.1833285E+00 | -0.2327207E+00 | -0.4939222E-01 |
| 147 | 3.198983 | 3.196532 | 0.084172 | 0.2385400E+00 | 0.8398257E+00 | 0.2974922E+01 | 0.7528226E+01 | 0.7179820E-03 | 0.4034042E+00 | -0.5968519E+00 | -0.1934478E+00 |
| 148 | -1.858835 | -2.740588 | 0.583300 | 0.1297995E+00 | 0.5460930E+00 | 0.9378139E+00 | 0.4198895E+01 | 0.1694887E-01 | 0.1865566E+00 | -0.2365900E+00 | -0.5003338E-01 |
| 149 | -2.830479 | -1.771521 | 0.615455 | 0.1478344E+00 | 0.6227040E+00 | 0.1242087E+01 | 0.4573940E+01 | 0.1279933E-01 | 0.2224595E+00 | -0.2892429E+00 | -0.6678345E-01 |
| 150 | -3.035320 | -0.842117 | -1.960788 | 0.1270570E+00 | 0.4921238E+00 | 0.8282398E+00 | 0.4496448E+01 | 0.1070221E-02 | 0.1742210E+00 | -0.2254111E+00 | -0.5119006E-01 |
| 151 | -1.807982 | -0.559430 | 2.823932 | 0.1507385E+00 | 0.6339673E+00 | 0.1292616E+01 | 0.4640732E+01 | 0.1590629E-01 | 0.2282476E+00 | -0.2980033E+00 | -0.6975575E-01 |
| 152 | -0.565490 | 1.733585 | -2.767296 | 0.1323893E+00 | 0.5601433E+00 | 0.9821996E+00 | 0.4230601E+01 | 0.1057513E-01 | 0.1920965E+00 | -0.2441572E+00 | -0.5206068E-01 |
| 153 | -0.832191 | 2.005737 | 2.987209 | 0.1236692E+00 | 0.4886951E+00 | 0.7807210E+00 | 0.4328571E+01 | 0.3447793E-01 | 0.1695888E+00 | -0.2170039E+00 | -0.4741506E-01 |
| 155 | -0.049293 | 3.118597 | -3.171840 | 0.2484471E+00 | 0.9132368E+00 | 0.3350799E+01 | 0.7408886E+01 | 0.1282744E-02 | 0.4341256E+00 | -0.6399420E+00 | -0.2058164E+00 |
| 156 | 0.084835 | 3.204991 | 3.190701 | 0.2372440E+00 | 0.8456432E+00 | 0.2965991E+01 | 0.7408861E+01 | 0.2157524E-02 | 0.4019927E+00 | -0.5925747E+00 | -0.1905819E+00 |
| 158 | 1.951293 | -2.995050 | 0.799845 | 0.1223749E+00 | 0.4774672E+00 | 0.7597837E+00 | 0.4353350E+01 | 0.2356623E-01 | 0.1661854E+00 | -0.2130041E+00 | -0.4681864E-01 |
| 161 | 3.145235 | -3.242987 | -0.123360 | 0.2332488E+00 | 0.8323759E+00 | 0.2861130E+01 | 0.7316879E+01 | 0.1001071E-01 | 0.3924958E+00 | -0.5768975E+00 | -0.1844018E+00 |
| 162 | -2.795452 | 1.770741 | -0.537825 | 0.1426616E+00 | 0.6020246E+00 | 0.1148133E+01 | 0.4458381E+01 | 0.1319610E-01 | 0.2121731E+00 | -0.2738400E+00 | -0.6166692E-01 |
| 163 | -1.706996 | 1.673110 | 0.521428 | 0.4438824E-01 | 0.1751597E+00 | 0.7442612E-01 | 0.2189234E+01 | 0.1428984E-01 | 0.4517100E-01 | -0.4655210E-01 | -0.1381092E-02 |
| 164 | -1.992565 | 2.961205 | 0.856446 | 0.1514884E+00 | 0.6013837E+00 | 0.1236575E+01 | 0.4932804E+01 | 0.4377138E-01 | 0.2238351E+00 | -0.2973243E+00 | -0.7348918E-01 |
| 165 | -0.831248 | 2.972995 | 1.982006 | 0.1213912E+00 | 0.4770179E+00 | 0.7449332E+00 | 0.4299231E+01 | 0.3052174E-01 | 0.1649534E+00 | -0.2106523E+00 | -0.4569892E-01 |
| 166 | 0.835098 | -2.974007 | 1.977200 | 0.1526169E+00 | 0.6075185E+00 | 0.1259368E+01 | 0.4943768E+01 | 0.4802757E-01 | 0.2263960E+00 | -0.3009124E+00 | -0.7451638E-01 |
| 167 | 1.180259 | -2.316188 | -2.018201 | 0.4973022E-01 | 0.1305079E+00 | 0.1043749E+00 | 0.3550944E+01 | 0.1253759E-01 | 0.4106073E-01 | -0.4949449E-01 | -0.8433765E-02 |
| 169 | 1.629066 | -1.735817 | 0.430081 | 0.3341551E-01 | 0.1345733E+00 | 0.4045707E-01 | 0.1775148E+01 | 0.1006527E-01 | 0.3238252E-01 | -0.3112173E-01 | 0.1260796E-02 |
| 170 | 0.291703 | -0.385209 | 0.353319 | 0.1992703E+00 | 0.6851857E+00 | 0.2174525E+01 | 0.6837160E+01 | 0.3436851E-02 | 0.3093944E+00 | -0.4474925E+00 | -0.1380980E+00 |
| 171 | 1.188608 | -1.804238 | -2.588582 | 0.3057075E+00 | -0.1509429E+01 | 0.5145171E+01 | -0.6333503E+01 | 0.4027085E-02 | 0.1467607E+00 | -0.6708785E+00 | -0.5241179E+00 |
| 172 | 1.700858 | 0.463303 | -1.713481 | 0.2998203E-01 | 0.1210455E+00 | 0.3094133E-01 | 0.1647276E+01 | 0.4287082E-01 | 0.2848238E-01 | -0.2670340E-01 | 0.1778983E-02 |
| 173 | 1.807385 | 0.552947 | 2.777712 | 0.1201937E+00 | 0.5052498E+00 | 0.7888554E+00 | 0.3992483E+01 | 0.1796983E-01 | 0.1682584E+00 | -0.2102042E+00 | -0.4194590E-01 |
| 174 | 2.028218 | 0.792945 | -2.976164 | 0.1338124E+00 | 0.5312213E+00 | 0.9354007E+00 | 0.4541140E+01 | 0.3738458E-01 | 0.1890515E+00 | -0.2452977E+00 | -0.5624616E-01 |
| 175 | 2.781878 | 1.833097 | 0.613633 | 0.1424889E+00 | 0.6049152E+00 | 0.1137847E+01 | 0.4428129E+01 | 0.2229655E-01 | 0.2124293E+00 | -0.2736298E+00 | -0.6120050E-01 |
| 176 | 3.299843 | -0.027405 | -3.190311 | 0.2374269E+00 | 0.8340421E+00 | 0.2938088E+01 | 0.7521566E+01 | 0.1169474E-02 | 0.4003946E+00 | -0.5922787E+00 | -0.1918841E+00 |
| 177 | 3.193829 | 0.006326 | 3.210011 | 0.2481493E+00 | 0.8942642E+00 | 0.3293574E+01 | 0.7550966E+01 | 0.4440527E-02 | 0.4304006E+00 | -0.6372352E+00 | -0.2068346E+00 |
| 178 | 2.777312 | 0.566895 | 1.838315 | 0.1334739E+00 | 0.5611961E+00 | 0.9974607E+00 | 0.4280480E+01 | 0.1470913E-01 | 0.1936239E+00 | -0.2469487E+00 | -0.5332485E-01 |
| 179 | -0.578902 | 2.718189 | -1.793479 | 0.1467735E+00 | 0.6209814E+00 | 0.1225662E+01 | 0.4531906E+01 | 0.1191887E-01 | 0.2207564E+00 | -0.2862675E+00 | -0.6551110E-01 |
| 180 | -0.419858 | 0.353291 | 0.370459 | 0.1956998E+00 | 0.6589829E+00 | 0.2043030E+01 | 0.6897996E+01 | 0.1663296E-02 | 0.2992330E+00 | -0.4337204E+00 | -0.1344873E+00 |
| 181 | -0.078379 | -3.199654 | 3.171240 | 0.2485918E+00 | 0.9055597E+00 | 0.3331315E+01 | 0.7478950E+01 | 0.1085753E-02 | 0.4331198E+00 | -0.6398497E+00 | -0.2067299E+00 |
| 182 | 1.797080 | -2.845861 | -0.641752 | 0.1973197E+00 | 0.7593209E+00 | 0.2108101E+01 | 0.6069301E+01 | 0.8039624E-02 | 0.3185763E+00 | -0.4473224E+00 | -0.1287461E+00 |
| 183 | -2.791209 | -0.555745 | 1.866254 | 0.1381802E+00 | 0.5814248E+00 | 0.1073927E+01 | 0.4377194E+01 | 0.1080315E-01 | 0.2029462E+00 | -0.2605361E+00 | -0.5758997E-01 |
| 184 | 2.852133 | -0.581207 | -1.818844 | 0.1372133E+00 | 0.5612158E+00 | 0.1012960E+01 | 0.4482051E+01 | 0.1437638E-01 | 0.1983442E+00 | -0.2563845E+00 | -0.5804026E-01 |
| 185 | -1.584533 | -2.714892 | -2.367334 | 0.3556552E-01 | 0.1021827E+00 | 0.4913162E-01 | 0.2593887E+01 | 0.3023696E-01 | 0.2807422E-01 | -0.3060276E-01 | -0.2528540E-02 |
| 186 | -0.601809 | -2.770709 | 1.798179 | 0.1528870E+00 | 0.6435051E+00 | 0.1332595E+01 | 0.4681074E+01 | 0.1665384E-01 | 0.2327631E+00 | -0.3046500E+00 | -0.7188687E-01 |
| 187 | 0.291020 | 0.338856 | -0.375042 | 0.2013541E+00 | 0.7073999E+00 | 0.2264767E+01 | 0.6738279E+01 | 0.8171978E-02 | 0.3165107E+00 | -0.4561715E+00 | -0.1396608E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 56 | -0.240972 | -0.516983 | -3.019025 | 0.3077475E-02 | 0.1205048E-01 | 0.1216540E-03 | 0.3723342E+00 | -0.1454447E+01 | 0.2195364E-02 | -0.1378108E-02 | 0.8172567E-03 |
| 60 | -2.937539 | 0.092143 | 0.149766 | 0.5279067E-02 | 0.2176517E-01 | 0.5610068E-03 | 0.5067337E+00 | -0.4282643E+01 | 0.4087076E-02 | -0.2732859E-02 | 0.1354216E-02 |
| 65 | -1.733880 | 0.570734 | -0.465681 | 0.9809288E-02 | 0.4154444E-01 | 0.1373587E-02 | 0.7455831E+00 | -0.1442732E+01 | 0.8214691E-02 | -0.6043273E-02 | 0.2171419E-02 |
| 67 | -1.765466 | 1.691143 | -1.760463 | 0.1213084E-01 | 0.6053063E-01 | 0.2444094E-02 | 0.7291036E+00 | -0.1249691E+01 | 0.1192732E-01 | -0.8721977E-02 | 0.3205340E-02 |
| 68 | -0.592535 | 1.645916 | -0.520741 | 0.9305428E-02 | 0.3890634E-01 | 0.1198488E-02 | 0.7291552E+00 | -0.1436748E+01 | 0.7666423E-02 | -0.5606259E-02 | 0.2060164E-02 |
| 69 | -1.037808 | 2.118754 | 1.362698 | 0.2517936E-01 | 0.9954151E-01 | 0.1279416E-01 | 0.1497442E+01 | -0.3110238E+01 | 0.2280099E-01 | -0.2071659E-01 | 0.2084391E-02 |
| 70 | -2.003573 | 2.006518 | 2.020645 | 0.1247546E-01 | 0.5854606E-01 | 0.2015433E-02 | 0.7898477E+00 | -0.1153057E+01 | 0.1168445E-01 | -0.8732378E-02 | 0.2952069E-02 |
| 73 | -0.123698 | 2.914250 | 0.099688 | 0.5067738E-02 | 0.2083725E-01 | 0.5215334E-03 | 0.4944583E+00 | -0.4665141E+01 | 0.3902173E-02 | -0.2595033E-02 | 0.1307139E-02 |
| 74 | -0.573433 | -0.538969 | 1.701419 | 0.8802958E-02 | 0.3669847E-01 | 0.1047874E-02 | 0.7047140E+00 | -0.1417686E+01 | 0.7193992E-02 | -0.5213366E-02 | 0.1980626E-02 |
| 76 | -1.745345 | -0.500003 | 0.608004 | 0.9233110E-02 | 0.3866114E-01 | 0.1183519E-02 | 0.7243001E+00 | -0.1437203E+01 | 0.7610284E-02 | -0.5555284E-02 | 0.2055000E-02 |
| 77 | -0.061801 | 0.069567 | 2.929064 | 0.4990016E-02 | 0.2039951E-01 | 0.5233190E-03 | 0.4922245E+00 | -0.1517154E+02 | 0.3818300E-02 | -0.2536721E-02 | 0.1281579E-02 |
| 79 | -0.599013 | 0.504708 | -1.671957 | 0.9289091E-02 | 0.3971787E-01 | 0.1245772E-02 | 0.7121683E+00 | -0.1434032E+01 | 0.7798220E-02 | -0.5666973E-02 | 0.2131247E-02 |
| 80 | 0.514874 | 1.708342 | 0.524334 | 0.7864207E-02 | 0.3232910E-01 | 0.8246078E-03 | 0.6628945E+00 | -0.1432764E+01 | 0.6281133E-02 | -0.4479990E-02 | 0.1801142E-02 |
| 81 | 1.692601 | -0.558766 | -0.548257 | 0.7495149E-02 | 0.3050367E-01 | 0.7289321E-03 | 0.6484774E+00 | -0.1424397E+01 | 0.5908151E-02 | -0.4190384E-02 | 0.1717767E-02 |
| 82 | 0.521179 | 0.515927 | 1.697959 | 0.8229031E-02 | 0.3436707E-01 | 0.9269566E-03 | 0.6725406E+00 | -0.1427357E+01 | 0.6690896E-02 | -0.4790026E-02 | 0.1900870E-02 |
| 84 | 1.737048 | 1.807119 | 1.763564 | 0.1220954E-01 | 0.6125222E-01 | 0.2507971E-02 | 0.7283223E+00 | -0.1254195E+01 | 0.1206751E-01 | -0.8821965E-02 | 0.3245545E-02 |
| 86 | 2.958848 | 0.064356 | -0.008810 | 0.4530206E-02 | 0.1854044E-01 | 0.4229324E-03 | 0.4609880E+00 | -0.6057019E+01 | 0.3446195E-02 | -0.2257280E-02 | 0.1188915E-02 |
| 89 | 2.026114 | 1.975504 | -2.000491 | 0.1219064E-01 | 0.5756235E-01 | 0.2029280E-02 | 0.7730106E+00 | -0.1187415E+01 | 0.1144774E-01 | -0.8504888E-02 | 0.2942849E-02 |
| 94 | 1.907025 | -1.793059 | -1.751162 | 0.1406922E-01 | 0.6710910E-01 | 0.3403323E-02 | 0.8419413E+00 | -0.1387956E+01 | 0.1353910E-01 | -0.1030092E-01 | 0.3238178E-02 |
| 96 | 2.073467 | -1.405139 | 0.963066 | 0.2190642E-01 | 0.8356332E-01 | 0.8307800E-02 | 0.1414327E+01 | -0.2410691E+01 | 0.1885163E-01 | -0.1681243E-01 | 0.2039200E-02 |
| 99 | 0.440823 | -0.822396 | -1.775731 | 0.4997249E-02 | 0.2056290E-01 | 0.4172694E-03 | 0.4894937E+00 | -0.1833724E+01 | 0.3846542E-02 | -0.2552359E-02 | 0.1294183E-02 |
| 100 | 1.202445 | -1.122585 | 2.111951 | 0.2456953E-01 | 0.9616381E-01 | 0.1273117E-01 | 0.1487977E+01 | -0.4462297E+01 | 0.2198936E-01 | -0.1993778E-01 | 0.2051588E-02 |
| 104 | 1.661734 | 0.548880 | 0.553295 | 0.7456973E-02 | 0.3040740E-01 | 0.7280234E-03 | 0.6450176E+00 | -0.1430343E+01 | 0.5885121E-02 | -0.4168392E-02 | 0.1716729E-02 |
| 106 | -2.144467 | 1.144301 | 1.260521 | 0.2609406E-01 | 0.1030421E+00 | 0.1484753E-01 | 0.1535210E+01 | -0.4882893E+01 | 0.2376499E-01 | -0.2176945E-01 | 0.1995541E-02 |
| 114 | -1.061056 | 1.340961 | 2.143943 | 0.2465649E-01 | 0.9749745E-01 | 0.1255562E-01 | 0.1476291E+01 | -0.3488318E+01 | 0.2224685E-01 | -0.2011934E-01 | 0.2127511E-02 |
| 115 | -1.777790 | -1.742571 | 1.788293 | 0.1238233E-01 | 0.6238097E-01 | 0.2590120E-02 | 0.7320904E+00 | -0.1244967E+01 | 0.1229968E-01 | -0.9004124E-02 | 0.3295560E-02 |
| 117 | -0.615620 | -1.668560 | 0.540328 | 0.9237528E-02 | 0.3878913E-01 | 0.1194865E-02 | 0.7224859E+00 | -0.1440551E+01 | 0.7632547E-02 | -0.5567811E-02 | 0.2064736E-02 |
| 119 | 0.080702 | -2.948143 | 0.066477 | 0.4651618E-02 | 0.1888096E-01 | 0.3909353E-03 | 0.4730741E+00 | -0.2419585E+01 | 0.3518998E-02 | -0.2317755E-02 | 0.1201243E-02 |
| 124 | -0.280801 | -1.241999 | -2.497816 | 0.3536018E-02 | 0.1406186E-01 | 0.1394483E-03 | 0.4021869E+00 | -0.1290868E+01 | 0.2579289E-02 | -0.1643113E-02 | 0.9361759E-03 |
| 125 | -0.144766 | -2.190643 | -1.071068 | 0.6850256E-02 | 0.2732967E-01 | 0.8017452E-03 | 0.6230030E+00 | -0.2067224E+01 | 0.5264381E-02 | -0.3696345E-02 | 0.1568036E-02 |
| 127 | 1.987810 | -2.003731 | 2.004303 | 0.1231745E-01 | 0.5722714E-01 | 0.2034388E-02 | 0.7910661E+00 | -0.1201869E+01 | 0.1142413E-01 | -0.8541466E-02 | 0.2882660E-02 |
| 135 | -2.201146 | -2.150263 | -2.025136 | 0.1259930E-01 | 0.5690003E-01 | 0.2260706E-02 | 0.8261865E+00 | -0.1308822E+01 | 0.1144209E-01 | -0.8659173E-02 | 0.2782918E-02 |
| 136 | -2.225375 | -1.091262 | -1.240514 | 0.2710476E-01 | 0.1089541E+00 | 0.1617797E-01 | 0.1546841E+01 | -0.4064233E+01 | 0.2518129E-01 | -0.2312406E-01 | 0.2057232E-02 |
| 138 | -1.575159 | -1.873565 | -1.856050 | 0.1054805E-01 | 0.4786883E-01 | 0.1352958E-02 | 0.7303215E+00 | -0.1110734E+01 | 0.9434790E-02 | -0.6902372E-02 | 0.2532418E-02 |
| 141 | 0.379696 | -1.763707 | -0.691225 | 0.6603113E-02 | 0.2688127E-01 | 0.7138566E-03 | 0.5957690E+00 | -0.1818203E+01 | 0.5147505E-02 | -0.3574691E-02 | 0.1572813E-02 |
| 142 | 0.310375 | -1.482978 | -1.673822 | 0.5081012E-02 | 0.2039267E-01 | 0.4568626E-03 | 0.5074456E+00 | -0.2335431E+01 | 0.3829952E-02 | -0.2561737E-02 | 0.1268215E-02 |
| 145 | 1.372916 | 2.066393 | -0.963710 | 0.2315605E-01 | 0.8948564E-01 | 0.9515318E-02 | 0.1448662E+01 | -0.2412222E+01 | 0.2031571E-01 | -0.1826001E-01 | 0.2055700E-02 |
| 154 | 1.407498 | 0.907896 | -2.086280 | 0.2340539E-01 | 0.9167589E-01 | 0.1012279E-01 | 0.1439521E+01 | -0.2511552E+01 | 0.2077804E-01 | -0.1863710E-01 | 0.2140935E-02 |
| 159 | 2.087996 | 1.037762 | -1.302298 | 0.2115924E-01 | 0.8267164E-01 | 0.9403775E-02 | 0.1349243E+01 | -0.4888284E+01 | 0.1842628E-01 | -0.1618464E-01 | 0.2241633E-02 |
| 168 | 1.341864 | -2.121303 | 0.962225 | 0.2389319E-01 | 0.9330386E-01 | 0.1073778E-01 | 0.1463874E+01 | -0.2667121E+01 | 0.2124169E-01 | -0.1915741E-01 | 0.2084276E-02 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 61 | 2.337294 | 0.010850 | 0.016150 | 0.3835650E-02 | 0.1568851E-01 | 0.1123768E-03 | 0.4128223E+00 | -0.2976209E+00 | 0.2884608E-02 | -0.1847089E-02 | 0.1037519E-02 |
| 63 | -2.424614 | 0.044505 | 0.105091 | 0.4775354E-02 | 0.2007726E-01 | 0.2025184E-03 | 0.4647841E+00 | -0.2480530E+00 | 0.3735026E-02 | -0.2450738E-02 | 0.1284289E-02 |
| 72 | -0.010946 | 2.335774 | 0.020567 | 0.4407950E-02 | 0.1825298E-01 | 0.1589930E-03 | 0.4473771E+00 | -0.3074547E+00 | 0.3382412E-02 | -0.2201579E-02 | 0.1180833E-02 |
| 75 | -1.151003 | 1.093012 | -1.118005 | 0.5349207E-02 | 0.2227695E-01 | 0.1781034E-03 | 0.5061039E+00 | -0.1892561E+00 | 0.4182594E-02 | -0.2795951E-02 | 0.1386644E-02 |
| 78 | -1.857801 | 1.865408 | 1.885576 | 0.1228839E-01 | 0.5614148E-01 | 0.1294693E-02 | 0.8031946E+00 | -0.7208271E+00 | 0.1123577E-01 | -0.8436167E-02 | 0.2799601E-02 |
| 91 | 1.090816 | 1.108770 | 1.084185 | 0.4507124E-02 | 0.1838168E-01 | 0.1235810E-03 | 0.4610278E+00 | -0.1063869E+00 | 0.3416715E-02 | -0.2238012E-02 | 0.1178704E-02 |
| 95 | 0.953133 | -1.138672 | -1.236339 | 0.3932839E-02 | 0.1600887E-01 | 0.1194001E-03 | 0.4217897E+00 | -0.5405507E+00 | 0.2949494E-02 | -0.1896771E-02 | 0.1052724E-02 |
| 101 | 0.002398 | -0.000134 | 2.366038 | 0.4376478E-02 | 0.1814642E-01 | 0.1576673E-03 | 0.4446620E+00 | -0.2684437E+00 | 0.3360613E-02 | -0.2184621E-02 | 0.1175992E-02 |
| 110 | -1.696862 | -1.860456 | -1.838086 | 0.1052923E-01 | 0.4771727E-01 | 0.1084943E-02 | 0.7304635E+00 | -0.8793581E+00 | 0.9405200E-02 | -0.6881083E-02 | 0.2524117E-02 |
| 121 | -0.062759 | -2.362164 | -0.120593 | 0.3947698E-02 | 0.1625109E-01 | 0.1157113E-03 | 0.4181228E+00 | -0.2915138E+00 | 0.2991638E-02 | -0.1920503E-02 | 0.1071134E-02 |
| 122 | -1.155108 | -1.093885 | 1.152059 | 0.5179807E-02 | 0.2141682E-01 | 0.1639750E-03 | 0.4989392E+00 | -0.3801332E-01 | 0.4014707E-02 | -0.2675209E-02 | 0.1339498E-02 |
| 123 | -0.201137 | -0.515253 | -2.618186 | 0.2955699E-02 | 0.1172277E-01 | 0.8471795E-04 | 0.3578354E+00 | -0.7341310E+00 | 0.2128579E-02 | -0.1326466E-02 | 0.8021132E-03 |
| 157 | 1.813203 | -1.832555 | 1.806847 | 0.1193263E-01 | 0.5373261E-01 | 0.1149472E-02 | 0.7991023E+00 | -0.5636685E+00 | 0.1074451E-01 | -0.8055872E-02 | 0.2688640E-02 |
| 160 | 1.838838 | 1.770698 | -1.797469 | 0.1169489E-01 | 0.5291015E-01 | 0.1062220E-02 | 0.7847550E+00 | -0.5554328E+00 | 0.1054842E-01 | -0.7869305E-02 | 0.2679116E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 143 | 1 | 13 | 2.427357 | 2.428505 | 28 |
| 2 | 139 | 1 | 24 | 1.956569 | 1.956933 | 23 |
| 3 | 186 | 1 | 26 | 1.904826 | 1.905303 | 25 |
| 4 | 144 | 1 | 33 | 1.957914 | 1.958577 | 28 |
| 5 | 166 | 1 | 39 | 1.915688 | 1.916326 | 25 |
| 6 | 181 | 1 | 41 | 1.730390 | 1.730392 | 21 |
| 7 | 170 | 2 | 13 | 1.564862 | 1.564910 | 22 |
| 8 | 126 | 2 | 14 | 1.544685 | 1.544806 | 21 |
| 9 | 187 | 2 | 15 | 1.559855 | 1.559900 | 22 |
| 10 | 180 | 2 | 16 | 1.572847 | 1.572858 | 21 |
| 11 | 87 | 3 | 15 | 2.384550 | 2.385918 | 28 |
| 12 | 152 | 3 | 23 | 1.960724 | 1.961084 | 23 |
| 13 | 179 | 3 | 25 | 1.920298 | 1.920702 | 23 |
| 14 | 88 | 3 | 34 | 1.950383 | 1.951021 | 26 |
| 15 | 90 | 3 | 40 | 1.915436 | 1.916029 | 26 |
| 16 | 155 | 3 | 43 | 1.730477 | 1.730480 | 20 |
| 17 | 85 | 4 | 16 | 2.468837 | 2.469881 | 29 |
| 18 | 128 | 4 | 22 | 1.889285 | 1.889795 | 25 |
| 19 | 92 | 4 | 27 | 1.917963 | 1.918494 | 23 |
| 20 | 153 | 4 | 35 | 1.976472 | 1.977275 | 23 |
| 21 | 165 | 4 | 38 | 1.985062 | 1.985947 | 25 |
| 22 | 156 | 4 | 44 | 1.721329 | 1.721338 | 21 |
| 23 | 169 | 5 | 13 | 2.522079 | 2.523052 | 29 |
| 24 | 130 | 5 | 18 | 1.954287 | 1.954797 | 23 |
| 25 | 182 | 5 | 28 | 1.792152 | 1.792329 | 22 |
| 26 | 129 | 5 | 29 | 2.108242 | 2.109091 | 25 |
| 27 | 158 | 5 | 39 | 1.980645 | 1.981446 | 23 |
| 28 | 161 | 5 | 45 | 1.728072 | 1.728101 | 22 |
| 29 | 83 | 6 | 15 | 2.553205 | 2.554189 | 29 |
| 30 | 175 | 6 | 20 | 1.906772 | 1.907291 | 23 |
| 31 | 146 | 6 | 27 | 1.950736 | 1.951352 | 23 |
| 32 | 103 | 6 | 31 | 1.911393 | 1.912121 | 26 |
| 33 | 105 | 6 | 40 | 1.976407 | 1.977244 | 25 |
| 34 | 147 | 6 | 46 | 1.719419 | 1.719428 | 21 |
| 35 | 163 | 7 | 16 | 2.423073 | 2.424197 | 27 |
| 36 | 162 | 7 | 19 | 1.931616 | 1.932011 | 23 |
| 37 | 71 | 7 | 25 | 1.947648 | 1.948040 | 26 |
| 38 | 132 | 7 | 32 | 1.933906 | 1.934479 | 23 |
| 39 | 164 | 7 | 38 | 1.919736 | 1.920347 | 26 |
| 40 | 133 | 7 | 47 | 1.730939 | 1.730942 | 21 |
| 41 | 107 | 8 | 14 | 2.387361 | 2.388818 | 27 |
| 42 | 149 | 8 | 17 | 1.917538 | 1.917974 | 23 |
| 43 | 148 | 8 | 26 | 1.969522 | 1.969904 | 23 |
| 44 | 108 | 8 | 30 | 1.899574 | 1.900183 | 25 |
| 45 | 66 | 8 | 37 | 1.972951 | 1.974259 | 26 |
| 46 | 55 | 8 | 48 | 1.731006 | 1.731009 | 22 |
| 47 | 57 | 9 | 14 | 2.408138 | 2.409534 | 27 |
| 48 | 59 | 9 | 19 | 1.941429 | 1.941785 | 23 |
| 49 | 109 | 9 | 23 | 1.900813 | 1.901202 | 26 |
| 50 | 150 | 9 | 30 | 1.991313 | 1.991936 | 23 |
| 51 | 137 | 9 | 36 | 1.921549 | 1.922821 | 23 |
| 52 | 58 | 9 | 49 | 1.730545 | 1.730548 | 21 |
| 53 | 111 | 10 | 16 | 2.447172 | 2.448280 | 31 |
| 54 | 183 | 10 | 17 | 1.945115 | 1.945507 | 23 |
| 55 | 151 | 10 | 24 | 1.910285 | 1.910697 | 23 |
| 56 | 64 | 10 | 32 | 1.953133 | 1.953744 | 23 |
| 57 | 112 | 10 | 35 | 1.919160 | 1.919773 | 28 |
| 58 | 62 | 10 | 50 | 1.730095 | 1.730098 | 20 |
| 59 | 98 | 11 | 13 | 2.504495 | 2.505608 | 29 |
| 60 | 178 | 11 | 20 | 1.957304 | 1.957726 | 23 |
| 61 | 173 | 11 | 22 | 2.000016 | 2.000471 | 27 |
| 62 | 131 | 11 | 29 | 1.850133 | 1.850575 | 22 |
| 63 | 97 | 11 | 33 | 1.922346 | 1.922900 | 23 |
| 64 | 177 | 11 | 51 | 1.731183 | 1.731185 | 21 |
| 65 | 172 | 12 | 15 | 2.567156 | 2.568070 | 29 |
| 66 | 184 | 12 | 18 | 1.926148 | 1.926837 | 25 |
| 67 | 93 | 12 | 21 | 1.911174 | 1.912505 | 23 |
| 68 | 102 | 12 | 31 | 1.982623 | 1.983462 | 26 |
| 69 | 174 | 12 | 34 | 1.943783 | 1.944570 | 23 |
| 70 | 176 | 12 | 42 | 1.721310 | 1.721319 | 21 |
| 71 | 120 | 14 | 21 | 3.317642 | 3.371696 | 37 |
| 72 | 140 | 14 | 28 | 3.144587 | 3.146212 | 33 |
| 73 | 113 | 21 | 36 | 3.219078 | 3.222196 | 35 |
| 74 | 171 | 21 | 54 | 1.008628 | 1.008736 | 20 |
| 75 | 116 | 28 | 53 | 1.810189 | 1.812102 | 28 |
| 76 | 167 | 28 | 54 | 1.658773 | 1.662880 | 24 |
| 77 | 134 | 36 | 52 | 0.999684 | 0.999796 | 17 |
| 78 | 185 | 37 | 52 | 1.821009 | 1.829575 | 26 |
| 79 | 118 | 37 | 53 | 0.996914 | 0.997058 | 24 |
Timing
| Factor | |
|---|---|
| Cpu | 57239.47 |
| System | 459.46 |
| Elapsed | 58688.56 |
Report data
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