GENERAL INFO
| Title: | /PMoW P01Mo01W10O39-1H-iso-36288000 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115142 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HMoO39PW10 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
| Temperature | 298.150000 K |
| Pressure | 1.000000 atm |
MOLECULAR INFO
| Charge: | -6 |
| Multiplicity: | 1 |
Solvation input
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 1.93000 | Å |
| Dielectric Constant (EPSL) | 78.39000 | |
| COSMO equation is solved iteratively- | conjugate-gradient | |
| Maximun of Iterations for Charges (NCIX) | 1000 | |
| Criterion for Charge convergence (CCNV) | 1.0E-08 | |
| Geometry-dependent empirical factor | 0.00000 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.34 |
| System | 0.03 |
| Elapsed | 0.41 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.60 |
| System | 0.02 |
| Elapsed | 0.69 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.75 |
| System | 0.02 |
| Elapsed | 0.81 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.46 |
| System | 0.02 |
| Elapsed | 0.51 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.33 |
| System | 0.04 |
| Elapsed | 1.41 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -384.6198 | eV |
| Kinetic Energy | 403.4960 | eV |
| Coulomb (Steric+OrbInt) Energy | -35.9753 | eV |
| XC Energy | -398.1177 | eV |
| Solvation | -42.7956 | eV |
| Total Bonding Energy | -458.0124 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000065713 |
| Orthogonalized Fragments: | 0.00045278878548 |
| SCF: | 0.00033308595158 |
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.28486764 | -1.80929716 | 3.29385801 | 3.76884682 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -17.35267444 | 5.09667083 | -2.92141365 | 15.69064059 | 2.97991945 | 1.66203385 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 3.965336 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 49.422 | 41.624 | 222.824 | 313.871 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 127.410 | 129.188 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 212.469 | 218.431 | |
| G (kJ.mol-1 // kcal.mol-1) | -44040 // -10525.8 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| Mo | 0.080857 | -2.588630 | 2.572102 |
| P | -0.066860 | -0.048557 | -0.041642 |
| W | 0.103816 | 2.510939 | -2.512106 |
| W | -0.077859 | 2.563580 | 2.511218 |
| W | 2.426002 | -2.612750 | -0.010570 |
| W | 2.600924 | 2.515313 | -0.126079 |
| W | -2.576008 | 2.476548 | 0.069400 |
| W | -2.577665 | -2.506738 | -0.105505 |
| W | -2.485887 | -0.236046 | -2.682066 |
| W | -2.518164 | 0.115479 | 2.600693 |
| W | 2.530404 | -0.137430 | 2.544616 |
| W | 2.482199 | -0.041348 | -2.655475 |
| O | 0.849907 | -0.953951 | 0.845864 |
| O | -1.023220 | -0.904189 | -0.904012 |
| O | 0.851965 | 0.838963 | -0.951116 |
| O | -0.892899 | 0.893901 | 0.912155 |
| O | -3.008449 | -1.138729 | 1.190409 |
| O | 2.995382 | -1.186262 | -1.171359 |
| O | -3.024290 | 1.152513 | -1.103302 |
| O | 3.014702 | 1.188875 | 1.213149 |
| O | 1.341097 | -1.173613 | -3.340334 |
| O | 1.128491 | 1.153738 | 3.014079 |
| O | -1.164841 | 1.161436 | -3.011264 |
| O | -1.186022 | -1.155739 | 3.081195 |
| O | -1.157692 | 3.024336 | -1.131772 |
| O | -1.214122 | -3.013267 | 1.249202 |
| O | 1.165443 | 3.027152 | 1.167530 |
| O | 1.159273 | -3.247511 | -1.078299 |
| O | 3.323707 | -1.485077 | 1.525566 |
| O | -3.418290 | -1.552684 | -1.527978 |
| O | 3.395386 | 1.515106 | -1.447662 |
| O | -3.396523 | 1.497121 | 1.556311 |
| O | 1.441581 | -1.468193 | 3.433682 |
| O | 1.525255 | 1.539619 | -3.370358 |
| O | -1.493570 | 1.510747 | 3.424545 |
| O | -1.765769 | -1.439854 | -3.731361 |
| O | -1.512260 | -3.591623 | -1.280170 |
| O | -1.503725 | 3.367915 | 1.517560 |
| O | 1.497196 | -3.398000 | 1.588179 |
| O | 1.478763 | 3.393248 | -1.448750 |
| O | -0.220242 | -3.764227 | 3.804536 |
| O | 3.861061 | -0.153843 | -3.731306 |
| O | -0.195822 | 3.738253 | -3.707476 |
| O | 0.223922 | 3.768398 | 3.732303 |
| O | 3.734863 | -3.760344 | -0.187081 |
| O | 3.783848 | 3.751464 | 0.196856 |
| O | -3.780354 | 3.709700 | -0.203949 |
| O | -3.842355 | -3.651231 | 0.233114 |
| O | -3.843962 | 0.316382 | -3.643027 |
| O | -3.738217 | -0.184900 | 3.803691 |
| O | 3.722367 | 0.166295 | 3.776376 |
| H | -0.524848 | -3.381583 | -1.266009 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 52 |
| 3,-1 | 75 |
| 3,+1 | 36 |
| 3,+3 | 12 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 0.080857 | -2.588630 | 2.572102 | 0.1240649E+06 |
| 2 | -0.066860 | -0.048557 | -0.041642 | 0.2439536E+04 |
| 3 | 0.103816 | 2.510939 | -2.512106 | 0.4361414E+07 |
| 4 | -0.077859 | 2.563580 | 2.511218 | 0.4361415E+07 |
| 5 | 2.426002 | -2.612750 | -0.010570 | 0.4361415E+07 |
| 6 | 2.600924 | 2.515313 | -0.126079 | 0.4361415E+07 |
| 7 | -2.576008 | 2.476548 | 0.069400 | 0.4361414E+07 |
| 8 | -2.577665 | -2.506738 | -0.105505 | 0.4361415E+07 |
| 9 | -2.485887 | -0.236046 | -2.682066 | 0.4361415E+07 |
| 10 | -2.518164 | 0.115479 | 2.600693 | 0.4361414E+07 |
| 11 | 2.530404 | -0.137430 | 2.544616 | 0.4361415E+07 |
| 12 | 2.482199 | -0.041348 | -2.655475 | 0.4361415E+07 |
| 13 | 0.849907 | -0.953951 | 0.845864 | 0.3187902E+03 |
| 14 | -1.023220 | -0.904189 | -0.904012 | 0.3187783E+03 |
| 15 | 0.851965 | 0.838963 | -0.951116 | 0.3187882E+03 |
| 16 | -0.892899 | 0.893901 | 0.912155 | 0.3187727E+03 |
| 17 | -3.008449 | -1.138729 | 1.190409 | 0.3188712E+03 |
| 18 | 2.995382 | -1.186262 | -1.171359 | 0.3188135E+03 |
| 19 | -3.024290 | 1.152513 | -1.103302 | 0.3189995E+03 |
| 20 | 3.014702 | 1.188875 | 1.213149 | 0.3188456E+03 |
| 21 | 1.341097 | -1.173613 | -3.340334 | 0.3193398E+03 |
| 22 | 1.128491 | 1.153738 | 3.014079 | 0.3188718E+03 |
| 23 | -1.164841 | 1.161436 | -3.011264 | 0.3188256E+03 |
| 24 | -1.186022 | -1.155739 | 3.081195 | 0.3189358E+03 |
| 25 | -1.157692 | 3.024336 | -1.131772 | 0.3188588E+03 |
| 26 | -1.214122 | -3.013267 | 1.249202 | 0.3189549E+03 |
| 27 | 1.165443 | 3.027152 | 1.167530 | 0.3188829E+03 |
| 28 | 1.159273 | -3.247511 | -1.078299 | 0.3192084E+03 |
| 29 | 3.323707 | -1.485077 | 1.525566 | 0.3189962E+03 |
| 30 | -3.418290 | -1.552684 | -1.527978 | 0.3189167E+03 |
| 31 | 3.395386 | 1.515106 | -1.447662 | 0.3190309E+03 |
| 32 | -3.396523 | 1.497121 | 1.556311 | 0.3189353E+03 |
| 33 | 1.441581 | -1.468193 | 3.433682 | 0.3189933E+03 |
| 34 | 1.525255 | 1.539619 | -3.370358 | 0.3189176E+03 |
| 35 | -1.493570 | 1.510747 | 3.424545 | 0.3189427E+03 |
| 36 | -1.765769 | -1.439854 | -3.731361 | 0.3192947E+03 |
| 37 | -1.512260 | -3.591623 | -1.280170 | 0.3187272E+03 |
| 38 | -1.503725 | 3.367915 | 1.517560 | 0.3189506E+03 |
| 39 | 1.497196 | -3.398000 | 1.588179 | 0.3190173E+03 |
| 40 | 1.478763 | 3.393248 | -1.448750 | 0.3189264E+03 |
| 41 | -0.220242 | -3.764227 | 3.804536 | 0.3194471E+03 |
| 42 | 3.861061 | -0.153843 | -3.731306 | 0.3192525E+03 |
| 43 | -0.195822 | 3.738253 | -3.707476 | 0.3193132E+03 |
| 44 | 0.223922 | 3.768398 | 3.732303 | 0.3192961E+03 |
| 45 | 3.734863 | -3.760344 | -0.187081 | 0.3192666E+03 |
| 46 | 3.783848 | 3.751464 | 0.196856 | 0.3192981E+03 |
| 47 | -3.780354 | 3.709700 | -0.203949 | 0.3192831E+03 |
| 48 | -3.842355 | -3.651231 | 0.233114 | 0.3193157E+03 |
| 49 | -3.843962 | 0.316382 | -3.643027 | 0.3192543E+03 |
| 50 | -3.738217 | -0.184900 | 3.803691 | 0.3193093E+03 |
| 51 | 3.722367 | 0.166295 | 3.776376 | 0.3193021E+03 |
| 52 | -0.524848 | -3.381583 | -1.266009 | 0.4249655E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 53 | 1.605834 | -1.747437 | 0.407779 | 0.4190128E-01 | 0.1632833E+00 | 0.6525551E-01 | 0.2133291E+01 | 0.1338723E-01 | 0.4172768E-01 | -0.4263452E-01 | -0.9068437E-03 |
| 56 | -2.993267 | 1.947714 | 0.860679 | 0.1364985E+00 | 0.5374195E+00 | 0.9792669E+00 | 0.4639944E+01 | 0.2638944E-01 | 0.1934698E+00 | -0.2525846E+00 | -0.5911488E-01 |
| 58 | -3.227129 | 3.142896 | -0.077954 | 0.2390280E+00 | 0.8707356E+00 | 0.3060612E+01 | 0.7285762E+01 | 0.7347035E-02 | 0.4094547E+00 | -0.6012256E+00 | -0.1917709E+00 |
| 60 | -1.762246 | -1.666751 | -0.488206 | 0.4935517E-01 | 0.1969228E+00 | 0.9841972E-01 | 0.2323833E+01 | 0.1332408E-01 | 0.5188779E-01 | -0.5454487E-01 | -0.2657088E-02 |
| 67 | -2.095828 | -0.886636 | -3.247054 | 0.2342914E+00 | 0.9041049E+00 | 0.3061240E+01 | 0.6786642E+01 | 0.1621576E-01 | 0.4063440E+00 | -0.5866618E+00 | -0.1803178E+00 |
| 70 | -0.838828 | 2.974515 | 1.971674 | 0.1535588E+00 | 0.6060275E+00 | 0.1263235E+01 | 0.5007012E+01 | 0.4053095E-01 | 0.2274374E+00 | -0.3033679E+00 | -0.7593051E-01 |
| 72 | -0.208840 | -1.285677 | -3.503159 | 0.5516277E-02 | 0.2183713E-01 | 0.8953715E-03 | 0.5434518E+00 | 0.1245743E+00 | 0.4133998E-02 | -0.2808713E-02 | 0.1325285E-02 |
| 78 | 0.835498 | 2.961328 | -1.935951 | 0.1401094E+00 | 0.5564746E+00 | 0.1040606E+01 | 0.4680367E+01 | 0.3605982E-01 | 0.2012668E+00 | -0.2634150E+00 | -0.6214817E-01 |
| 79 | -0.459377 | -0.392609 | -0.389597 | 0.2071946E+00 | 0.7667312E+00 | 0.2505057E+01 | 0.6520296E+01 | 0.3710031E-01 | 0.3360933E+00 | -0.4805038E+00 | -0.1444105E+00 |
| 80 | 0.302554 | 0.311666 | -0.409919 | 0.1980282E+00 | 0.6702719E+00 | 0.2108117E+01 | 0.6916830E+01 | 0.9763477E-03 | 0.3048852E+00 | -0.4422024E+00 | -0.1373172E+00 |
| 84 | 0.455503 | -1.741377 | 1.678479 | 0.3500468E-01 | 0.1432924E+00 | 0.4576578E-01 | 0.1801359E+01 | 0.1424608E-01 | 0.3463710E-01 | -0.3345111E-01 | 0.1185988E-02 |
| 90 | 1.341927 | -2.139305 | -2.140556 | 0.6866976E-02 | 0.2810707E-01 | 0.1285705E-02 | 0.6082379E+00 | 0.8832062E+00 | 0.5396836E-02 | -0.3766905E-02 | 0.1629931E-02 |
| 91 | 1.736531 | -2.951903 | -0.580374 | 0.2198036E+00 | 0.8632078E+00 | 0.2714336E+01 | 0.6390808E+01 | 0.2573413E-01 | 0.3737261E+00 | -0.5316503E+00 | -0.1579242E+00 |
| 94 | 0.830059 | -2.996809 | 2.038469 | 0.1472967E+00 | 0.5852199E+00 | 0.1143190E+01 | 0.4837443E+01 | 0.7402578E-01 | 0.2154936E+00 | -0.2846823E+00 | -0.6918866E-01 |
| 99 | 1.992213 | 2.965375 | -0.827492 | 0.1419814E+00 | 0.5607063E+00 | 0.1069133E+01 | 0.4748943E+01 | 0.2687004E-01 | 0.2043995E+00 | -0.2686224E+00 | -0.6422290E-01 |
| 100 | 2.739696 | -0.650494 | -1.863142 | 0.1386902E+00 | 0.5701663E+00 | 0.1061060E+01 | 0.4491116E+01 | 0.7987059E-02 | 0.2017229E+00 | -0.2609041E+00 | -0.5918128E-01 |
| 102 | 2.938806 | -0.858721 | 1.989311 | 0.1737994E+00 | 0.6830581E+00 | 0.1646311E+01 | 0.5460547E+01 | 0.4867709E-01 | 0.2692543E+00 | -0.3677441E+00 | -0.9848978E-01 |
| 104 | 3.227306 | -0.102197 | -3.237476 | 0.2345541E+00 | 0.8511120E+00 | 0.2935932E+01 | 0.7222676E+01 | 0.1731469E-01 | 0.3979898E+00 | -0.5832015E+00 | -0.1852118E+00 |
| 105 | 1.635962 | 0.391019 | -1.771018 | 0.3530725E-01 | 0.1343999E+00 | 0.4212205E-01 | 0.1948292E+01 | 0.4142279E-01 | 0.3331040E-01 | -0.3302084E-01 | 0.2895629E-03 |
| 106 | 3.175112 | 0.026274 | 3.210799 | 0.2418899E+00 | 0.8721553E+00 | 0.3120331E+01 | 0.7419632E+01 | 0.4488228E-02 | 0.4149872E+00 | -0.6119355E+00 | -0.1969484E+00 |
| 109 | -1.700987 | 1.653091 | 0.482396 | 0.4073562E-01 | 0.1588389E+00 | 0.6004181E-01 | 0.2092249E+01 | 0.1927526E-01 | 0.4032027E-01 | -0.4093080E-01 | -0.6105334E-03 |
| 112 | -1.816657 | 2.753266 | -0.568554 | 0.1411168E+00 | 0.5852133E+00 | 0.1108310E+01 | 0.4503984E+01 | 0.1101772E-01 | 0.2073602E+00 | -0.2684170E+00 | -0.6105686E-01 |
| 113 | -1.996676 | 2.931207 | 0.835559 | 0.1206412E+00 | 0.4838309E+00 | 0.7539803E+00 | 0.4195131E+01 | 0.1457409E-01 | 0.1652107E+00 | -0.2094637E+00 | -0.4425300E-01 |
| 115 | -1.781439 | 0.505921 | -2.840039 | 0.1352599E+00 | 0.5647565E+00 | 0.1022619E+01 | 0.4348775E+01 | 0.1442342E-01 | 0.1964594E+00 | -0.2517296E+00 | -0.5527026E-01 |
| 116 | -1.674710 | 0.494136 | 1.720738 | 0.3970635E-01 | 0.1546641E+00 | 0.5630094E-01 | 0.2059003E+01 | 0.1288504E-01 | 0.3904626E-01 | -0.3942650E-01 | -0.3802348E-03 |
| 118 | -1.961766 | 0.859399 | 3.021954 | 0.1523058E+00 | 0.6022865E+00 | 0.1243567E+01 | 0.4969781E+01 | 0.4384291E-01 | 0.2250991E+00 | -0.2996266E+00 | -0.7452747E-01 |
| 119 | -0.606605 | -2.792044 | 1.868854 | 0.1458071E+00 | 0.6122062E+00 | 0.1179259E+01 | 0.4546529E+01 | 0.3676029E-01 | 0.2180099E+00 | -0.2829683E+00 | -0.6495836E-01 |
| 120 | -0.584049 | -1.828078 | 2.823286 | 0.1198993E+00 | 0.4982364E+00 | 0.7652097E+00 | 0.4032172E+01 | 0.3974273E-02 | 0.1667467E+00 | -0.2089342E+00 | -0.4218758E-01 |
| 122 | 0.030274 | -3.341829 | -1.195384 | 0.4356409E-01 | 0.1212947E+00 | 0.8357278E-01 | 0.3064214E+01 | 0.8088437E-02 | 0.3570215E-01 | -0.4108063E-01 | -0.5378479E-02 |
| 124 | 0.464186 | 1.639543 | -1.695862 | 0.4567422E-01 | 0.1817487E+00 | 0.8114906E-01 | 0.2212723E+01 | 0.1174028E-01 | 0.4704810E-01 | -0.4865902E-01 | -0.1610924E-02 |
| 125 | 0.564420 | 1.807639 | 2.763221 | 0.1468485E+00 | 0.6132776E+00 | 0.1211830E+01 | 0.4592740E+01 | 0.1107027E-01 | 0.2195723E+00 | -0.2858252E+00 | -0.6625288E-01 |
| 126 | 0.860685 | 1.980920 | -2.951625 | 0.1492178E+00 | 0.5984158E+00 | 0.1200871E+01 | 0.4834053E+01 | 0.5667450E-01 | 0.2202682E+00 | -0.2909325E+00 | -0.7066425E-01 |
| 130 | 1.835767 | 2.771159 | 0.559454 | 0.1206096E+00 | 0.5097788E+00 | 0.7974621E+00 | 0.3979862E+01 | 0.1462140E-01 | 0.1694985E+00 | -0.2115523E+00 | -0.4205383E-01 |
| 131 | 2.712923 | -1.850580 | -0.631244 | 0.1452676E+00 | 0.6002344E+00 | 0.1175482E+01 | 0.4608647E+01 | 0.8047045E-02 | 0.2153003E+00 | -0.2805419E+00 | -0.6524167E-01 |
| 133 | 2.771195 | 0.568952 | 1.832705 | 0.1392103E+00 | 0.5885989E+00 | 0.1094397E+01 | 0.4377699E+01 | 0.1287252E-01 | 0.2054627E+00 | -0.2637756E+00 | -0.5831296E-01 |
| 134 | -3.261265 | -3.125383 | 0.076542 | 0.2426353E+00 | 0.8990814E+00 | 0.3207457E+01 | 0.7234425E+01 | 0.9645244E-03 | 0.4208610E+00 | -0.6169516E+00 | -0.1960906E+00 |
| 135 | -2.756094 | 0.492700 | -1.845823 | 0.7909118E-01 | 0.3337602E+00 | 0.3131940E+00 | 0.3008791E+01 | 0.6053842E-02 | 0.9746898E-01 | -0.1114979E+00 | -0.1402893E-01 |
| 136 | -1.849637 | -2.758049 | 0.611824 | 0.1244395E+00 | 0.5163867E+00 | 0.8424429E+00 | 0.4139063E+01 | 0.2108792E-01 | 0.1751210E+00 | -0.2211453E+00 | -0.4602432E-01 |
| 137 | -0.079510 | -3.216783 | 3.230782 | 0.2320123E+00 | 0.8272453E+00 | 0.2827224E+01 | 0.7297330E+01 | 0.1501243E-02 | 0.3894026E+00 | -0.5719939E+00 | -0.1825913E+00 |
| 138 | 0.798002 | -1.984927 | 3.005991 | 0.1280593E+00 | 0.5049605E+00 | 0.8378574E+00 | 0.4439913E+01 | 0.4005537E-01 | 0.1775760E+00 | -0.2289118E+00 | -0.5133582E-01 |
| 139 | 1.781234 | 0.548732 | 2.777257 | 0.1323272E+00 | 0.5552458E+00 | 0.9680179E+00 | 0.4264580E+01 | 0.1165960E-01 | 0.1912031E+00 | -0.2435947E+00 | -0.5239161E-01 |
| 140 | 1.967550 | 0.798494 | -3.014919 | 0.1294311E+00 | 0.5032606E+00 | 0.8658600E+00 | 0.4534731E+01 | 0.2134055E-01 | 0.1789664E+00 | -0.2321177E+00 | -0.5315126E-01 |
| 141 | 2.882534 | -2.008451 | 0.798310 | 0.9501830E-01 | 0.3819872E+00 | 0.4447924E+00 | 0.3569245E+01 | 0.6002448E-03 | 0.1204731E+00 | -0.1454494E+00 | -0.2497632E-01 |
| 142 | -3.006481 | -1.988205 | -0.866450 | 0.1555626E+00 | 0.6158336E+00 | 0.1307047E+01 | 0.5034910E+01 | 0.6596358E-01 | 0.2318334E+00 | -0.3097083E+00 | -0.7787498E-01 |
| 143 | 1.864371 | -0.652375 | -3.025050 | 0.2376965E+00 | 0.9085828E+00 | 0.3144668E+01 | 0.6917564E+01 | 0.1530136E-01 | 0.4133130E+00 | -0.5994802E+00 | -0.1861673E+00 |
| 144 | 1.939578 | -0.844441 | 3.000739 | 0.1450608E+00 | 0.5752950E+00 | 0.1125448E+01 | 0.4797032E+01 | 0.3406714E-01 | 0.2108704E+00 | -0.2779170E+00 | -0.6704661E-01 |
| 145 | 3.133070 | -3.233256 | -0.105537 | 0.2362089E+00 | 0.8651182E+00 | 0.3000483E+01 | 0.7189492E+01 | 0.1378230E-01 | 0.4033430E+00 | -0.5904065E+00 | -0.1870635E+00 |
| 146 | 1.693495 | 1.647382 | -0.533945 | 0.3232335E-01 | 0.1231574E+00 | 0.3316206E-01 | 0.1835185E+01 | 0.3674251E-01 | 0.2994360E-01 | -0.2909784E-01 | 0.8457557E-03 |
| 147 | -1.720630 | -0.551453 | -1.753053 | 0.4574684E-01 | 0.1819943E+00 | 0.8342619E-01 | 0.2215595E+01 | 0.1208106E-01 | 0.4713346E-01 | -0.4876834E-01 | -0.1634880E-02 |
| 148 | -2.762391 | -0.550636 | 1.846886 | 0.1369030E+00 | 0.5712890E+00 | 0.1041054E+01 | 0.4386442E+01 | 0.1092401E-01 | 0.1996284E+00 | -0.2564346E+00 | -0.5680618E-01 |
| 149 | -1.803623 | -0.564823 | 2.838463 | 0.1539565E+00 | 0.6461302E+00 | 0.1346278E+01 | 0.4716534E+01 | 0.2178606E-01 | 0.2346674E+00 | -0.3078021E+00 | -0.7313479E-01 |
| 150 | -2.802219 | 1.761099 | -0.560220 | 0.1900511E+00 | 0.7785431E+00 | 0.2066272E+01 | 0.5560507E+01 | 0.1859311E-01 | 0.3101361E+00 | -0.4256365E+00 | -0.1155003E+00 |
| 151 | -0.399331 | 0.332529 | 0.344130 | 0.1950076E+00 | 0.6463379E+00 | 0.1991773E+01 | 0.6991538E+01 | 0.3103831E-02 | 0.2960103E+00 | -0.4304362E+00 | -0.1344258E+00 |
| 152 | 1.928006 | -3.008614 | 0.838206 | 0.1210685E+00 | 0.4715447E+00 | 0.7494972E+00 | 0.4329877E+01 | 0.1841386E-01 | 0.1636629E+00 | -0.2094396E+00 | -0.4577671E-01 |
| 153 | 1.658438 | -0.538200 | 1.662035 | 0.3482091E-01 | 0.1339625E+00 | 0.4025073E-01 | 0.1909985E+01 | 0.5933361E-01 | 0.3298819E-01 | -0.3248574E-01 | 0.5024425E-03 |
| 155 | -0.568629 | 2.766162 | -1.773525 | 0.1404837E+00 | 0.5875696E+00 | 0.1098655E+01 | 0.4452428E+01 | 0.8909672E-02 | 0.2069329E+00 | -0.2669734E+00 | -0.6004050E-01 |
| 156 | -0.020295 | 2.948518 | 0.041113 | 0.5408281E-02 | 0.2196683E-01 | 0.6399142E-03 | 0.5227304E+00 | 0.1265365E+02 | 0.4139586E-02 | -0.2787464E-02 | 0.1352122E-02 |
| 157 | -0.057450 | 3.174403 | -3.158309 | 0.2426647E+00 | 0.8897613E+00 | 0.3180711E+01 | 0.7311682E+01 | 0.1064792E-02 | 0.4193624E+00 | -0.6162844E+00 | -0.1969220E+00 |
| 158 | -0.476119 | 1.693783 | 1.677994 | 0.4095364E-01 | 0.1622669E+00 | 0.6214871E-01 | 0.2066351E+01 | 0.2647976E-01 | 0.4101533E-01 | -0.4146394E-01 | -0.4486074E-03 |
| 159 | 2.946444 | 0.776298 | -2.009951 | 0.8087764E-01 | 0.3277399E+00 | 0.3125468E+00 | 0.3180275E+01 | 0.5766491E-02 | 0.9805261E-01 | -0.1141702E+00 | -0.1611763E-01 |
| 160 | -2.788851 | -1.776359 | 0.586798 | 0.1423764E+00 | 0.5982890E+00 | 0.1138453E+01 | 0.4471284E+01 | 0.1440595E-01 | 0.2111782E+00 | -0.2727841E+00 | -0.6160592E-01 |
| 161 | -1.986341 | -3.067816 | -0.720168 | 0.1535344E+00 | 0.5780357E+00 | 0.1230969E+01 | 0.5248090E+01 | 0.1147842E+00 | 0.2227386E+00 | -0.3009682E+00 | -0.7822966E-01 |
| 162 | 0.587120 | 2.794602 | 1.789984 | 0.1599630E+00 | 0.6669709E+00 | 0.1458254E+01 | 0.4870108E+01 | 0.1953659E-01 | 0.2465043E+00 | -0.3262660E+00 | -0.7976162E-01 |
| 163 | 2.803786 | 1.806331 | 0.587840 | 0.1433083E+00 | 0.6011108E+00 | 0.1157014E+01 | 0.4498949E+01 | 0.1359283E-01 | 0.2128671E+00 | -0.2754565E+00 | -0.6258938E-01 |
| 164 | -3.220151 | 0.062246 | -3.200617 | 0.2342445E+00 | 0.8604069E+00 | 0.2956368E+01 | 0.7128941E+01 | 0.2193773E-01 | 0.3989757E+00 | -0.5828498E+00 | -0.1838740E+00 |
| 165 | -3.177962 | -0.046439 | 3.251179 | 0.2425934E+00 | 0.8807729E+00 | 0.3155477E+01 | 0.7382683E+01 | 0.1612499E-02 | 0.4177316E+00 | -0.6152700E+00 | -0.1975384E+00 |
| 166 | -2.968188 | 0.849285 | 2.032489 | 0.1428121E+00 | 0.5712373E+00 | 0.1090661E+01 | 0.4706936E+01 | 0.3956993E-01 | 0.2072386E+00 | -0.2716679E+00 | -0.6442928E-01 |
| 167 | -2.963394 | -0.929945 | -2.057019 | 0.1286798E+00 | 0.4986509E+00 | 0.8561801E+00 | 0.4532459E+01 | 0.2416020E-01 | 0.1772799E+00 | -0.2298971E+00 | -0.5261720E-01 |
| 168 | 0.084747 | 3.214875 | 3.171402 | 0.2411795E+00 | 0.8772891E+00 | 0.3119171E+01 | 0.7340139E+01 | 0.2255909E-02 | 0.4145242E+00 | -0.6097261E+00 | -0.1952019E+00 |
| 169 | 3.012342 | 1.970025 | -0.835631 | 0.1868646E+00 | 0.7331901E+00 | 0.1922803E+01 | 0.5740394E+01 | 0.4830283E-01 | 0.2975650E+00 | -0.4118325E+00 | -0.1142675E+00 |
| 170 | 3.240958 | 3.183896 | 0.047980 | 0.2416832E+00 | 0.8681133E+00 | 0.3104143E+01 | 0.7443562E+01 | 0.5108501E-02 | 0.4139295E+00 | -0.6108307E+00 | -0.1969012E+00 |
| 171 | 0.303441 | -0.415418 | 0.317076 | 0.1996450E+00 | 0.6848332E+00 | 0.2172738E+01 | 0.6862135E+01 | 0.8575125E-02 | 0.3099479E+00 | -0.4486876E+00 | -0.1387396E+00 |
| 173 | -0.827922 | 1.993858 | 2.977969 | 0.1276299E+00 | 0.5083542E+00 | 0.8512050E+00 | 0.4385649E+01 | 0.2190653E-01 | 0.1776200E+00 | -0.2281514E+00 | -0.5053144E-01 |
| 174 | -0.572834 | 1.787693 | -2.761801 | 0.1470244E+00 | 0.6267299E+00 | 0.1235866E+01 | 0.4503137E+01 | 0.1850045E-01 | 0.2220488E+00 | -0.2874150E+00 | -0.6536628E-01 |
| 175 | -0.743848 | -3.425971 | -1.267858 | 0.3053963E+00 | -0.1561293E+01 | 0.5234168E+01 | -0.6112729E+01 | 0.2168856E-02 | 0.1374412E+00 | -0.6652056E+00 | -0.5277644E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 54 | 0.278640 | -1.912733 | -0.714264 | 0.6005663E-02 | 0.2453289E-01 | 0.6573319E-03 | 0.5573561E+00 | -0.2243456E+01 | 0.4658546E-02 | -0.3183870E-02 | 0.1474676E-02 |
| 55 | -1.718380 | 0.538670 | -0.497202 | 0.9635386E-02 | 0.4055266E-01 | 0.1343515E-02 | 0.7413825E+00 | -0.1473265E+01 | 0.8011487E-02 | -0.5884808E-02 | 0.2126679E-02 |
| 57 | -2.013159 | 2.007544 | 2.038449 | 0.1274389E-01 | 0.6012974E-01 | 0.2177153E-02 | 0.7968202E+00 | -0.1172285E+01 | 0.1201798E-01 | -0.9003527E-02 | 0.3014454E-02 |
| 59 | 1.640613 | -0.573288 | -0.583364 | 0.8629391E-02 | 0.3653359E-01 | 0.1039160E-02 | 0.6847853E+00 | -0.1418633E+01 | 0.7131334E-02 | -0.5129271E-02 | 0.2002063E-02 |
| 61 | -0.628754 | -1.699673 | 0.542355 | 0.8588902E-02 | 0.3544704E-01 | 0.1004122E-02 | 0.7002654E+00 | -0.1447421E+01 | 0.6942104E-02 | -0.5022448E-02 | 0.1919656E-02 |
| 64 | -2.185947 | -1.110830 | -1.326794 | 0.2805968E-01 | 0.1152122E+00 | 0.1824580E-01 | 0.1549718E+01 | -0.4273676E+01 | 0.2664146E-01 | -0.2447988E-01 | 0.2161580E-02 |
| 65 | -1.775432 | -1.745288 | 1.819792 | 0.1242569E-01 | 0.6235056E-01 | 0.2591300E-02 | 0.7367281E+00 | -0.1249803E+01 | 0.1230573E-01 | -0.9023830E-02 | 0.3281905E-02 |
| 66 | 0.093781 | 2.953831 | -0.071308 | 0.5401959E-02 | 0.2212174E-01 | 0.6039998E-03 | 0.5180592E+00 | -0.5703923E+01 | 0.4164472E-02 | -0.2798509E-02 | 0.1365963E-02 |
| 68 | -1.710641 | -0.502079 | 0.580394 | 0.9468848E-02 | 0.4010968E-01 | 0.1293407E-02 | 0.7281025E+00 | -0.1454128E+01 | 0.7901778E-02 | -0.5776136E-02 | 0.2125642E-02 |
| 69 | -0.083392 | 2.945382 | 0.103046 | 0.5407004E-02 | 0.2212904E-01 | 0.6165540E-03 | 0.5186947E+00 | -0.9616871E+01 | 0.4166431E-02 | -0.2800604E-02 | 0.1365827E-02 |
| 71 | -0.558258 | 1.659495 | -0.541780 | 0.8799064E-02 | 0.3654001E-01 | 0.1038709E-02 | 0.7072484E+00 | -0.1417085E+01 | 0.7166788E-02 | -0.5198573E-02 | 0.1968215E-02 |
| 74 | -0.251644 | -0.985093 | -2.581088 | 0.3056155E-02 | 0.1209064E-01 | 0.1090320E-03 | 0.3668227E+00 | -0.1326765E+01 | 0.2199903E-02 | -0.1377146E-02 | 0.8227563E-03 |
| 75 | -0.548535 | -0.578506 | 1.706024 | 0.8017930E-02 | 0.3305514E-01 | 0.8548918E-03 | 0.6695935E+00 | -0.1422510E+01 | 0.6431420E-02 | -0.4599054E-02 | 0.1832366E-02 |
| 76 | 0.092711 | -0.126753 | 2.982116 | 0.5341195E-02 | 0.2205875E-01 | 0.5658130E-03 | 0.5098350E+00 | -0.3152283E+01 | 0.4145055E-02 | -0.2775423E-02 | 0.1369632E-02 |
| 77 | -0.213836 | -0.401708 | -3.173806 | 0.3300745E-02 | 0.1313785E-01 | 0.1550862E-03 | 0.3838034E+00 | -0.1595667E+01 | 0.2399740E-02 | -0.1515017E-02 | 0.8847230E-03 |
| 81 | 1.081074 | -1.258388 | 2.107706 | 0.2207672E-01 | 0.8568949E-01 | 0.1014238E-01 | 0.1397150E+01 | -0.4732346E+01 | 0.1926996E-01 | -0.1711755E-01 | 0.2152413E-02 |
| 83 | 1.668780 | 0.529364 | 0.525886 | 0.7362478E-02 | 0.2988241E-01 | 0.7018794E-03 | 0.6425459E+00 | -0.1428443E+01 | 0.5780436E-02 | -0.4090269E-02 | 0.1690167E-02 |
| 85 | 0.542805 | 0.468211 | 1.675485 | 0.8279774E-02 | 0.3451076E-01 | 0.9204646E-03 | 0.6766377E+00 | -0.1411095E+01 | 0.6724763E-02 | -0.4821836E-02 | 0.1902926E-02 |
| 86 | -0.609575 | 0.491393 | -1.693086 | 0.9115809E-02 | 0.3900457E-01 | 0.1206898E-02 | 0.7027859E+00 | -0.1439136E+01 | 0.7642922E-02 | -0.5534702E-02 | 0.2108220E-02 |
| 88 | 0.558431 | 1.678322 | 0.483080 | 0.7831644E-02 | 0.3233223E-01 | 0.8116801E-03 | 0.6582625E+00 | -0.1415600E+01 | 0.6275500E-02 | -0.4467943E-02 | 0.1807557E-02 |
| 92 | 0.059718 | -3.046358 | 0.175235 | 0.5068211E-02 | 0.2075575E-01 | 0.4814021E-03 | 0.4964770E+00 | -0.2563722E+01 | 0.3888657E-02 | -0.2588376E-02 | 0.1300281E-02 |
| 93 | 1.068234 | -2.151140 | 1.269022 | 0.2421217E-01 | 0.9717421E-01 | 0.1345078E-01 | 0.1436983E+01 | -0.6678553E+01 | 0.2201394E-01 | -0.1973433E-01 | 0.2279612E-02 |
| 95 | 1.536371 | -2.010399 | -2.007655 | 0.6738074E-02 | 0.2965321E-01 | 0.9624319E-03 | 0.5586002E+00 | -0.2246992E+01 | 0.5632380E-02 | -0.3851458E-02 | 0.1780922E-02 |
| 97 | 1.978523 | -2.028935 | 2.062677 | 0.1246439E-01 | 0.5872564E-01 | 0.2158603E-02 | 0.7862678E+00 | -0.1210033E+01 | 0.1171153E-01 | -0.8741644E-02 | 0.2969884E-02 |
| 98 | 2.932618 | 0.012780 | 0.005012 | 0.4567607E-02 | 0.1853901E-01 | 0.4208374E-03 | 0.4673847E+00 | -0.6208238E+01 | 0.3450871E-02 | -0.2266989E-02 | 0.1183882E-02 |
| 101 | 2.067588 | -1.332143 | 1.042374 | 0.2448577E-01 | 0.9709110E-01 | 0.1293637E-01 | 0.1465401E+01 | -0.4330836E+01 | 0.2211008E-01 | -0.1994738E-01 | 0.2162700E-02 |
| 107 | 2.104149 | 0.972033 | -1.383957 | 0.2147217E-01 | 0.8103584E-01 | 0.8207504E-02 | 0.1410574E+01 | -0.2775920E+01 | 0.1826877E-01 | -0.1627857E-01 | 0.1990193E-02 |
| 108 | -1.763974 | 1.731652 | -1.741212 | 0.1173707E-01 | 0.5740235E-01 | 0.2240136E-02 | 0.7276952E+00 | -0.1282456E+01 | 0.1130753E-01 | -0.8264481E-02 | 0.3043054E-02 |
| 110 | -1.265956 | 2.103728 | 1.112443 | 0.2553957E-01 | 0.1017166E+00 | 0.1446470E-01 | 0.1500527E+01 | -0.5036820E+01 | 0.2331230E-01 | -0.2119543E-01 | 0.2116864E-02 |
| 114 | -1.140535 | 1.224163 | 2.138081 | 0.2456256E-01 | 0.9664673E-01 | 0.1292794E-01 | 0.1479842E+01 | -0.4640388E+01 | 0.2206703E-01 | -0.1997238E-01 | 0.2094650E-02 |
| 117 | -2.120560 | 1.180893 | 1.206432 | 0.2477570E-01 | 0.9717743E-01 | 0.1327515E-01 | 0.1493107E+01 | -0.5193372E+01 | 0.2224192E-01 | -0.2018948E-01 | 0.2052440E-02 |
| 121 | -2.905352 | -0.227225 | -0.209536 | 0.5454577E-02 | 0.2257162E-01 | 0.4828861E-03 | 0.5160030E+00 | -0.1689237E+01 | 0.4247230E-02 | -0.2851554E-02 | 0.1395676E-02 |
| 123 | 1.337062 | 0.965487 | -2.140149 | 0.2518310E-01 | 0.9742137E-01 | 0.1246764E-01 | 0.1530409E+01 | -0.3262991E+01 | 0.2244917E-01 | -0.2054300E-01 | 0.1906174E-02 |
| 128 | 1.749115 | 1.768141 | 1.773142 | 0.1250804E-01 | 0.6261998E-01 | 0.2616380E-02 | 0.7416784E+00 | -0.1254533E+01 | 0.1237183E-01 | -0.9088656E-02 | 0.3283170E-02 |
| 129 | 1.302269 | 2.068115 | -1.046733 | 0.2340019E-01 | 0.8885187E-01 | 0.1036984E-01 | 0.1484723E+01 | -0.3334470E+01 | 0.2030533E-01 | -0.1839769E-01 | 0.1907637E-02 |
| 154 | 2.033204 | 2.006877 | -1.998547 | 0.1234656E-01 | 0.5773577E-01 | 0.2091750E-02 | 0.7871876E+00 | -0.1211555E+01 | 0.1151633E-01 | -0.8598720E-02 | 0.2917611E-02 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 62 | -1.106422 | -1.115852 | 1.172212 | 0.4976258E-02 | 0.2049914E-01 | 0.1523024E-03 | 0.4875835E+00 | -0.1291777E+00 | 0.3832983E-02 | -0.2541182E-02 | 0.1291801E-02 |
| 63 | -2.366868 | 0.027695 | 0.061764 | 0.4936141E-02 | 0.2076569E-01 | 0.2100053E-03 | 0.4748749E+00 | -0.3677121E+00 | 0.3871829E-02 | -0.2552234E-02 | 0.1319595E-02 |
| 73 | -0.165814 | -0.487534 | -2.583041 | 0.2880210E-02 | 0.1151136E-01 | 0.7741105E-04 | 0.3490280E+00 | -0.7207491E+00 | 0.2085967E-02 | -0.1294095E-02 | 0.7918720E-03 |
| 82 | 0.018643 | -0.070410 | 2.315872 | 0.4378655E-02 | 0.1812134E-01 | 0.1438876E-03 | 0.4456467E+00 | -0.3433738E+00 | 0.3356712E-02 | -0.2183088E-02 | 0.1173624E-02 |
| 87 | -1.140355 | 1.097932 | -1.128327 | 0.5134851E-02 | 0.2125693E-01 | 0.1618218E-03 | 0.4954416E+00 | -0.2065213E+00 | 0.3981637E-02 | -0.2649041E-02 | 0.1332595E-02 |
| 89 | 1.105111 | 1.075639 | 1.055819 | 0.4520234E-02 | 0.1850336E-01 | 0.1253579E-03 | 0.4602185E+00 | -0.1003927E+00 | 0.3438710E-02 | -0.2251579E-02 | 0.1187131E-02 |
| 96 | -0.109691 | -2.373433 | -0.099698 | 0.3961452E-02 | 0.1636795E-01 | 0.1064672E-03 | 0.4175510E+00 | -0.2850973E+00 | 0.3012760E-02 | -0.1933534E-02 | 0.1079227E-02 |
| 103 | 2.338046 | 0.012113 | 0.004607 | 0.3951191E-02 | 0.1645746E-01 | 0.1275973E-03 | 0.4134889E+00 | -0.2582855E+00 | 0.3026450E-02 | -0.1938536E-02 | 0.1087914E-02 |
| 111 | -1.831651 | 1.823152 | 1.852152 | 0.1233830E-01 | 0.5621514E-01 | 0.1220756E-02 | 0.8075799E+00 | -0.6288856E+00 | 0.1126078E-01 | -0.8467780E-02 | 0.2793002E-02 |
| 127 | 0.038306 | 2.295640 | -0.012044 | 0.4437628E-02 | 0.1843750E-01 | 0.1496699E-03 | 0.4478809E+00 | -0.3061631E+00 | 0.3416992E-02 | -0.2224609E-02 | 0.1192383E-02 |
| 132 | 1.761524 | -1.831094 | 1.836522 | 0.1184091E-01 | 0.5386541E-01 | 0.1091314E-02 | 0.7869461E+00 | -0.4809346E+00 | 0.1074378E-01 | -0.8021216E-02 | 0.2722569E-02 |
| 172 | 1.839134 | 1.785881 | -1.808128 | 0.1182679E-01 | 0.5365246E-01 | 0.1119266E-02 | 0.7885005E+00 | -0.5052489E+00 | 0.1070478E-01 | -0.7996454E-02 | 0.2708330E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 84 | 1 | 13 | 2.498702 | 2.499719 | 29 |
| 2 | 120 | 1 | 24 | 1.979226 | 1.979780 | 23 |
| 3 | 119 | 1 | 26 | 1.899303 | 1.899964 | 23 |
| 4 | 138 | 1 | 33 | 1.961955 | 1.962752 | 23 |
| 5 | 94 | 1 | 39 | 1.905046 | 1.905794 | 23 |
| 6 | 137 | 1 | 41 | 1.729619 | 1.729632 | 21 |
| 7 | 171 | 2 | 13 | 1.564565 | 1.564599 | 21 |
| 8 | 79 | 2 | 14 | 1.546096 | 1.546208 | 23 |
| 9 | 80 | 2 | 15 | 1.568144 | 1.568184 | 24 |
| 10 | 151 | 2 | 16 | 1.574896 | 1.574904 | 21 |
| 11 | 124 | 3 | 15 | 2.406641 | 2.408051 | 27 |
| 12 | 174 | 3 | 23 | 1.918282 | 1.918666 | 23 |
| 13 | 155 | 3 | 25 | 1.939150 | 1.939645 | 25 |
| 14 | 126 | 3 | 34 | 1.923681 | 1.924285 | 23 |
| 15 | 78 | 3 | 40 | 1.949276 | 1.949905 | 28 |
| 16 | 157 | 3 | 43 | 1.739250 | 1.739255 | 22 |
| 17 | 158 | 4 | 16 | 2.451351 | 2.452499 | 33 |
| 18 | 125 | 4 | 22 | 1.922447 | 1.922886 | 26 |
| 19 | 162 | 4 | 27 | 1.888437 | 1.888816 | 23 |
| 20 | 173 | 4 | 35 | 1.986671 | 1.987244 | 23 |
| 21 | 70 | 4 | 38 | 1.915047 | 1.915623 | 25 |
| 22 | 168 | 4 | 44 | 1.741754 | 1.741757 | 20 |
| 23 | 53 | 5 | 13 | 2.443189 | 2.444267 | 27 |
| 24 | 131 | 5 | 18 | 1.925226 | 1.925628 | 23 |
| 25 | 91 | 5 | 28 | 1.774139 | 1.774269 | 22 |
| 26 | 141 | 5 | 29 | 2.106474 | 2.107022 | 25 |
| 27 | 152 | 5 | 39 | 2.008804 | 2.009406 | 25 |
| 28 | 145 | 5 | 45 | 1.749641 | 1.749663 | 23 |
| 29 | 146 | 6 | 15 | 2.559237 | 2.560202 | 29 |
| 30 | 163 | 6 | 20 | 1.929814 | 1.930221 | 23 |
| 31 | 130 | 6 | 27 | 1.999002 | 1.998991 | 23 |
| 32 | 169 | 6 | 31 | 1.837978 | 1.838358 | 23 |
| 33 | 99 | 6 | 40 | 1.944087 | 1.944633 | 23 |
| 34 | 170 | 6 | 46 | 1.741169 | 1.741178 | 21 |
| 35 | 109 | 7 | 16 | 2.459241 | 2.460196 | 29 |
| 36 | 150 | 7 | 19 | 1.824625 | 1.824980 | 22 |
| 37 | 112 | 7 | 25 | 1.937655 | 1.938029 | 25 |
| 38 | 56 | 7 | 32 | 1.960466 | 1.961043 | 24 |
| 39 | 113 | 7 | 38 | 2.010347 | 2.010944 | 28 |
| 40 | 58 | 7 | 47 | 1.745230 | 1.745244 | 23 |
| 41 | 60 | 8 | 14 | 2.371092 | 2.372679 | 27 |
| 42 | 160 | 8 | 17 | 1.932981 | 1.933512 | 25 |
| 43 | 136 | 8 | 26 | 1.987725 | 1.988191 | 23 |
| 44 | 142 | 8 | 30 | 1.907957 | 1.908575 | 23 |
| 45 | 161 | 8 | 37 | 1.921432 | 1.922726 | 24 |
| 46 | 134 | 8 | 48 | 1.738956 | 1.738966 | 21 |
| 47 | 147 | 9 | 14 | 2.397350 | 2.399003 | 28 |
| 48 | 135 | 9 | 19 | 2.170361 | 2.170710 | 25 |
| 49 | 115 | 9 | 23 | 1.951023 | 1.951446 | 25 |
| 50 | 167 | 9 | 30 | 1.983640 | 1.984258 | 23 |
| 51 | 67 | 9 | 36 | 1.751783 | 1.751798 | 23 |
| 52 | 164 | 9 | 49 | 1.752995 | 1.753017 | 22 |
| 53 | 116 | 10 | 16 | 2.469532 | 2.470592 | 29 |
| 54 | 148 | 10 | 17 | 1.949953 | 1.950392 | 26 |
| 55 | 149 | 10 | 24 | 1.903019 | 1.903505 | 23 |
| 56 | 166 | 10 | 32 | 1.941953 | 1.942540 | 23 |
| 57 | 118 | 10 | 35 | 1.917107 | 1.917642 | 23 |
| 58 | 165 | 10 | 50 | 1.739529 | 1.739532 | 20 |
| 59 | 153 | 11 | 13 | 2.525181 | 2.526203 | 29 |
| 60 | 133 | 11 | 20 | 1.940730 | 1.941170 | 25 |
| 61 | 139 | 11 | 22 | 1.962874 | 1.963323 | 24 |
| 62 | 102 | 11 | 29 | 1.866533 | 1.866995 | 22 |
| 63 | 144 | 11 | 33 | 1.935692 | 1.936226 | 23 |
| 64 | 106 | 11 | 51 | 1.740763 | 1.740769 | 23 |
| 65 | 105 | 12 | 15 | 2.517429 | 2.518442 | 29 |
| 66 | 100 | 12 | 18 | 1.943395 | 1.943747 | 23 |
| 67 | 143 | 12 | 21 | 1.747332 | 1.747361 | 22 |
| 68 | 159 | 12 | 31 | 2.171468 | 2.172003 | 25 |
| 69 | 140 | 12 | 34 | 1.981478 | 1.982068 | 24 |
| 70 | 104 | 12 | 42 | 1.752520 | 1.752559 | 23 |
| 71 | 90 | 21 | 28 | 3.074234 | 3.090649 | 33 |
| 72 | 72 | 21 | 36 | 3.142674 | 3.144668 | 33 |
| 73 | 156 | 25 | 27 | 3.268601 | 3.274272 | 35 |
| 74 | 122 | 28 | 52 | 1.699846 | 1.701426 | 24 |
| 75 | 175 | 37 | 52 | 1.009604 | 1.009728 | 20 |
Timing
| Factor | |
|---|---|
| Cpu | 55014.89 |
| System | 439.60 |
| Elapsed | 56430.62 |
Report data
This HTML file
