GENERAL INFO
| Title: | /SiW Si01W12O40-0H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115024 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | O40SiW12 |
| 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 | 0.60 |
| System | 0.02 |
| Elapsed | 0.67 |
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 | -419.7726 | eV |
| Kinetic Energy | 416.4666 | eV |
| Coulomb (Steric+OrbInt) Energy | -45.7514 | eV |
| XC Energy | -403.6653 | eV |
| Solvation | -18.5051 | eV |
| Total Bonding Energy | -471.2279 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000074469 |
| Orthogonalized Fragments: | 0.00054565953361 |
| SCF: | 0.00034414247145 |
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 |
|---|---|---|---|
| 0.03064261 | -0.02481178 | 0.00101330 | 0.03944136 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -0.01003953 | -0.00283253 | -0.02619697 | 0.01017829 | 0.02490232 | -0.00013875 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 3.820115 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 49.730 | 41.904 | 225.011 | 316.644 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 124.936 | 126.713 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 220.220 | 226.181 | |
| G (kJ.mol-1 // kcal.mol-1) | -45328.9 // -10833.9 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| W | -1.898061 | -0.506351 | 2.985410 |
| W | 0.830718 | -3.474955 | -0.070934 |
| W | 2.086504 | 0.557105 | -2.846449 |
| W | -1.018500 | 3.423728 | -0.068143 |
| W | 1.387139 | -1.389039 | 2.982480 |
| W | 2.593207 | 2.455435 | -0.068569 |
| W | -1.525125 | 1.526448 | -2.846502 |
| W | -2.455002 | -2.593058 | -0.067117 |
| W | -0.559324 | -2.086203 | -2.846548 |
| W | -3.423742 | 1.018947 | -0.069665 |
| W | 0.508378 | 1.897432 | 2.985607 |
| W | 3.474706 | -0.830181 | -0.069150 |
| O | -0.000114 | -0.000377 | 1.645362 |
| O | -0.400963 | -1.499599 | -0.549435 |
| O | 1.499483 | 0.400959 | -0.549262 |
| O | -1.097240 | 1.097405 | -0.548959 |
| O | -3.268427 | -0.876081 | -0.410295 |
| O | 2.785308 | -0.930261 | 1.732061 |
| O | -1.463731 | -0.391900 | -3.055593 |
| O | 1.947706 | 2.199280 | 1.732707 |
| O | 2.395573 | -2.394690 | -0.410951 |
| O | -0.588297 | 2.876798 | 1.733937 |
| O | 1.071446 | -1.072805 | -3.055557 |
| O | -2.877702 | 0.588785 | 1.732618 |
| O | 0.393332 | 1.463199 | -3.055281 |
| O | -2.199040 | -1.946997 | 1.734475 |
| O | 0.875080 | 3.270130 | -0.409972 |
| O | 0.930233 | -2.786623 | 1.730899 |
| O | 1.501808 | 0.403514 | 3.727811 |
| O | -2.142898 | -2.796156 | -1.976049 |
| O | 3.896174 | 1.043202 | 0.223691 |
| O | -3.254917 | 1.350122 | -1.975374 |
| O | -1.100414 | 1.100010 | 3.730069 |
| O | 3.494355 | -0.459054 | -1.977186 |
| O | -2.852198 | 2.852878 | 0.224500 |
| O | 0.459404 | -3.494986 | -1.976566 |
| O | -1.044212 | -3.895713 | 0.223873 |
| O | -1.350211 | 3.254342 | -1.975827 |
| O | -0.402684 | -1.501824 | 3.728132 |
| O | 2.795904 | 2.143385 | -1.975191 |
| O | -3.103243 | -0.829001 | 4.184491 |
| O | 1.527169 | -5.047616 | 0.118166 |
| O | 2.776515 | 0.743195 | -4.422352 |
| O | -1.201264 | 5.134057 | 0.121091 |
| O | 2.269066 | -2.270982 | 4.182003 |
| O | 3.605603 | 3.846201 | 0.118964 |
| O | -2.031358 | 2.033084 | -4.421798 |
| O | -3.845792 | -3.605412 | 0.120593 |
| O | -0.745496 | -2.776262 | -4.422442 |
| O | -5.134274 | 1.200169 | 0.119007 |
| O | 0.831596 | 3.102764 | 4.184363 |
| O | 5.047620 | -1.526093 | 0.119892 |
| Si | 0.000200 | -0.000352 | -0.000938 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 53 |
| 3,-1 | 82 |
| 3,+1 | 40 |
| 3,+3 | 10 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -1.898061 | -0.506351 | 2.985410 | 0.4361414E+07 |
| 2 | 0.830718 | -3.474955 | -0.070934 | 0.4361414E+07 |
| 3 | 2.086504 | 0.557105 | -2.846449 | 0.4361414E+07 |
| 4 | -1.018500 | 3.423728 | -0.068143 | 0.4361414E+07 |
| 5 | 1.387139 | -1.389039 | 2.982480 | 0.4361414E+07 |
| 6 | 2.593207 | 2.455435 | -0.068569 | 0.4361414E+07 |
| 7 | -1.525125 | 1.526448 | -2.846502 | 0.4361414E+07 |
| 8 | -2.455002 | -2.593058 | -0.067117 | 0.4361414E+07 |
| 9 | -0.559324 | -2.086203 | -2.846548 | 0.4361414E+07 |
| 10 | -3.423742 | 1.018947 | -0.069665 | 0.4361414E+07 |
| 11 | 0.508378 | 1.897432 | 2.985607 | 0.4361414E+07 |
| 12 | 3.474706 | -0.830181 | -0.069150 | 0.4361414E+07 |
| 13 | -0.000114 | -0.000377 | 1.645362 | 0.3186588E+03 |
| 14 | -0.400963 | -1.499599 | -0.549435 | 0.3186587E+03 |
| 15 | 1.499483 | 0.400959 | -0.549262 | 0.3186586E+03 |
| 16 | -1.097240 | 1.097405 | -0.548959 | 0.3186586E+03 |
| 17 | -3.268427 | -0.876081 | -0.410295 | 0.3188767E+03 |
| 18 | 2.785308 | -0.930261 | 1.732061 | 0.3188769E+03 |
| 19 | -1.463731 | -0.391900 | -3.055593 | 0.3188769E+03 |
| 20 | 1.947706 | 2.199280 | 1.732707 | 0.3188767E+03 |
| 21 | 2.395573 | -2.394690 | -0.410951 | 0.3188768E+03 |
| 22 | -0.588297 | 2.876798 | 1.733937 | 0.3188768E+03 |
| 23 | 1.071446 | -1.072805 | -3.055557 | 0.3188769E+03 |
| 24 | -2.877702 | 0.588785 | 1.732618 | 0.3188768E+03 |
| 25 | 0.393332 | 1.463199 | -3.055281 | 0.3188769E+03 |
| 26 | -2.199040 | -1.946997 | 1.734475 | 0.3188768E+03 |
| 27 | 0.875080 | 3.270130 | -0.409972 | 0.3188767E+03 |
| 28 | 0.930233 | -2.786623 | 1.730899 | 0.3188770E+03 |
| 29 | 1.501808 | 0.403514 | 3.727811 | 0.3189788E+03 |
| 30 | -2.142898 | -2.796156 | -1.976049 | 0.3189788E+03 |
| 31 | 3.896174 | 1.043202 | 0.223691 | 0.3189788E+03 |
| 32 | -3.254917 | 1.350122 | -1.975374 | 0.3189787E+03 |
| 33 | -1.100414 | 1.100010 | 3.730069 | 0.3189791E+03 |
| 34 | 3.494355 | -0.459054 | -1.977186 | 0.3189789E+03 |
| 35 | -2.852198 | 2.852878 | 0.224500 | 0.3189791E+03 |
| 36 | 0.459404 | -3.494986 | -1.976566 | 0.3189790E+03 |
| 37 | -1.044212 | -3.895713 | 0.223873 | 0.3189788E+03 |
| 38 | -1.350211 | 3.254342 | -1.975827 | 0.3189786E+03 |
| 39 | -0.402684 | -1.501824 | 3.728132 | 0.3189788E+03 |
| 40 | 2.795904 | 2.143385 | -1.975191 | 0.3189787E+03 |
| 41 | -3.103243 | -0.829001 | 4.184491 | 0.3193735E+03 |
| 42 | 1.527169 | -5.047616 | 0.118166 | 0.3193733E+03 |
| 43 | 2.776515 | 0.743195 | -4.422352 | 0.3193732E+03 |
| 44 | -1.201264 | 5.134057 | 0.121091 | 0.3193731E+03 |
| 45 | 2.269066 | -2.270982 | 4.182003 | 0.3193734E+03 |
| 46 | 3.605603 | 3.846201 | 0.118964 | 0.3193735E+03 |
| 47 | -2.031358 | 2.033084 | -4.421798 | 0.3193735E+03 |
| 48 | -3.845792 | -3.605412 | 0.120593 | 0.3193735E+03 |
| 49 | -0.745496 | -2.776262 | -4.422442 | 0.3193733E+03 |
| 50 | -5.134274 | 1.200169 | 0.119007 | 0.3193730E+03 |
| 51 | 0.831596 | 3.102764 | 4.184363 | 0.3193735E+03 |
| 52 | 5.047620 | -1.526093 | 0.119892 | 0.3193732E+03 |
| 53 | 0.000200 | -0.000352 | -0.000938 | 0.1943313E+04 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 54 | -4.349043 | 1.117792 | 0.031838 | 0.2484326E+00 | 0.9188585E+00 | 0.3363399E+01 | 0.7362840E+01 | 0.1143259E-02 | 0.4350351E+00 | -0.6403556E+00 | -0.2053205E+00 |
| 56 | -3.325951 | 0.011398 | -0.244468 | 0.1426509E+00 | 0.6025394E+00 | 0.1154228E+01 | 0.4454020E+01 | 0.8673345E-02 | 0.2122450E+00 | -0.2738552E+00 | -0.6161015E-01 |
| 61 | -2.549363 | -0.680721 | 3.634784 | 0.2484420E+00 | 0.9185907E+00 | 0.3362768E+01 | 0.7365453E+01 | 0.1108950E-02 | 0.4350083E+00 | -0.6403689E+00 | -0.2053606E+00 |
| 62 | -2.052124 | -1.263089 | 2.308052 | 0.1426736E+00 | 0.6030119E+00 | 0.1155475E+01 | 0.4451707E+01 | 0.8596545E-02 | 0.2123533E+00 | -0.2739536E+00 | -0.6160034E-01 |
| 68 | -2.286774 | -0.613355 | -1.675002 | 0.5657202E-02 | 0.2300151E-01 | 0.7259075E-03 | 0.5380959E+00 | 0.3229474E+01 | 0.4349294E-02 | -0.2948210E-02 | 0.1401083E-02 |
| 69 | -1.461443 | 0.347097 | 3.364217 | 0.1433168E+00 | 0.5664671E+00 | 0.1094283E+01 | 0.4774561E+01 | 0.3760066E-01 | 0.2071042E+00 | -0.2725915E+00 | -0.6548739E-01 |
| 70 | -1.289029 | 1.289734 | -1.662315 | 0.5088674E-01 | 0.1965200E+00 | 0.9912247E-01 | 0.2450271E+01 | 0.7368581E-02 | 0.5281697E-01 | -0.5650394E-01 | -0.3686968E-02 |
| 74 | -0.504045 | 1.481359 | -2.945743 | 0.1429558E+00 | 0.6038777E+00 | 0.1159559E+01 | 0.4459988E+01 | 0.8796716E-02 | 0.2128666E+00 | -0.2747637E+00 | -0.6189716E-01 |
| 77 | -1.041618 | 2.216239 | -0.305528 | 0.5079051E-01 | 0.1962103E+00 | 0.9871833E-01 | 0.2446408E+01 | 0.7211746E-02 | 0.5270216E-01 | -0.5635174E-01 | -0.3649577E-02 |
| 78 | -1.675318 | 1.675162 | 1.675544 | 0.5686007E-02 | 0.2306521E-01 | 0.7324136E-03 | 0.5411714E+00 | 0.3114835E+01 | 0.4364294E-02 | -0.2962286E-02 | 0.1402008E-02 |
| 79 | -1.426211 | 2.433744 | -2.366646 | 0.1430440E+00 | 0.5652314E+00 | 0.1089317E+01 | 0.4769831E+01 | 0.3766759E-01 | 0.2065410E+00 | -0.2717741E+00 | -0.6523314E-01 |
| 88 | -0.346269 | 1.461085 | 3.364220 | 0.1426896E+00 | 0.5634340E+00 | 0.1082720E+01 | 0.4765307E+01 | 0.3678741E-01 | 0.2057780E+00 | -0.2706975E+00 | -0.6491950E-01 |
| 92 | 0.625853 | -3.465994 | -1.080930 | 0.1434512E+00 | 0.5670450E+00 | 0.1096588E+01 | 0.4777155E+01 | 0.3783429E-01 | 0.2073767E+00 | -0.2729922E+00 | -0.6561549E-01 |
| 93 | -0.169077 | -3.677884 | 0.082818 | 0.1426095E+00 | 0.5630652E+00 | 0.1081176E+01 | 0.4763963E+01 | 0.3692616E-01 | 0.2056118E+00 | -0.2704572E+00 | -0.6484547E-01 |
| 97 | 0.620261 | 0.165582 | -0.227751 | 0.1408321E+00 | 0.7577705E+00 | 0.1733111E+01 | 0.3466665E+01 | 0.8018090E-04 | 0.2357507E+00 | -0.2820589E+00 | -0.4630813E-01 |
| 102 | 1.863735 | -1.865638 | 3.632093 | 0.2484102E+00 | 0.9189698E+00 | 0.3363300E+01 | 0.7360845E+01 | 0.1088369E-02 | 0.4350114E+00 | -0.6402804E+00 | -0.2052690E+00 |
| 105 | 1.675603 | -1.675923 | -1.675396 | 0.5652311E-02 | 0.2297433E-01 | 0.7236914E-03 | 0.5379565E+00 | 0.3281777E+01 | 0.4344020E-02 | -0.2944459E-02 | 0.1399561E-02 |
| 106 | 2.119587 | -1.144549 | 2.305364 | 0.1428480E+00 | 0.6039304E+00 | 0.1158895E+01 | 0.4453995E+01 | 0.8609286E-02 | 0.2127344E+00 | -0.2744861E+00 | -0.6175177E-01 |
| 108 | -1.397723 | -2.010056 | -0.305320 | 0.5084403E-01 | 0.1964073E+00 | 0.9895434E-01 | 0.2448248E+01 | 0.7108654E-02 | 0.5277013E-01 | -0.5643843E-01 | -0.3668300E-02 |
| 109 | 1.437033 | -0.430469 | 3.361495 | 0.1423615E+00 | 0.5622035E+00 | 0.1077262E+01 | 0.4757447E+01 | 0.3689684E-01 | 0.2051445E+00 | -0.2697381E+00 | -0.6459360E-01 |
| 110 | 3.141576 | 3.207355 | 0.032312 | 0.2484415E+00 | 0.9187223E+00 | 0.3363204E+01 | 0.7364376E+01 | 0.1170013E-02 | 0.4350294E+00 | -0.6403782E+00 | -0.2053488E+00 |
| 111 | 3.269459 | 1.691598 | 0.083799 | 0.1427691E+00 | 0.5637121E+00 | 0.1083986E+01 | 0.4767375E+01 | 0.3701202E-01 | 0.2059281E+00 | -0.2709283E+00 | -0.6500011E-01 |
| 112 | 4.325983 | -1.205932 | 0.032554 | 0.2484871E+00 | 0.9188962E+00 | 0.3364631E+01 | 0.7365231E+01 | 0.1175584E-02 | 0.4351445E+00 | -0.6405650E+00 | -0.2054205E+00 |
| 113 | -2.874354 | -1.672453 | -0.243297 | 0.1429878E+00 | 0.6045315E+00 | 0.1161386E+01 | 0.4456830E+01 | 0.8645247E-02 | 0.2130175E+00 | -0.2749021E+00 | -0.6188462E-01 |
| 114 | -2.409187 | 0.070869 | 2.307035 | 0.1429177E+00 | 0.6037219E+00 | 0.1158987E+01 | 0.4459159E+01 | 0.8792123E-02 | 0.2127908E+00 | -0.2746511E+00 | -0.6186033E-01 |
| 115 | -2.216157 | 1.041939 | -0.306289 | 0.5080456E-01 | 0.1963055E+00 | 0.9880586E-01 | 0.2446350E+01 | 0.7218450E-02 | 0.5272724E-01 | -0.5637812E-01 | -0.3650876E-02 |
| 118 | -1.481010 | 0.505386 | -2.945903 | 0.1429810E+00 | 0.6044182E+00 | 0.1160917E+01 | 0.4457308E+01 | 0.8728910E-02 | 0.2129896E+00 | -0.2748747E+00 | -0.6188507E-01 |
| 121 | -0.613245 | -2.287882 | 1.674555 | 0.5644417E-02 | 0.2295793E-01 | 0.7220728E-03 | 0.5370882E+00 | 0.3311988E+01 | 0.4340090E-02 | -0.2940697E-02 | 0.1399393E-02 |
| 123 | -1.394440 | -2.452910 | -2.366736 | 0.1434888E+00 | 0.5670318E+00 | 0.1096872E+01 | 0.4779352E+01 | 0.3799652E-01 | 0.2074238E+00 | -0.2730897E+00 | -0.6566588E-01 |
| 125 | -1.030733 | -1.178774 | -2.945913 | 0.1425689E+00 | 0.6020998E+00 | 0.1152588E+01 | 0.4452999E+01 | 0.8755619E-02 | 0.2120645E+00 | -0.2736041E+00 | -0.6153959E-01 |
| 126 | -0.471968 | -1.762532 | -1.662576 | 0.5087352E-01 | 0.1965773E+00 | 0.9913301E-01 | 0.2448496E+01 | 0.7326470E-02 | 0.5281784E-01 | -0.5649135E-01 | -0.3673507E-02 |
| 127 | -0.011584 | 3.326815 | -0.243588 | 0.1431149E+00 | 0.6049759E+00 | 0.1163410E+01 | 0.4460153E+01 | 0.8680915E-02 | 0.2132578E+00 | -0.2752717E+00 | -0.6201388E-01 |
| 130 | -0.165679 | -0.620394 | -0.227836 | 0.1408356E+00 | 0.7578107E+00 | 0.1733279E+01 | 0.3466623E+01 | 0.8309127E-04 | 0.2357619E+00 | -0.2820712E+00 | -0.4630928E-01 |
| 132 | 0.000079 | -0.000380 | 0.679914 | 0.1407719E+00 | 0.7569003E+00 | 0.1730004E+01 | 0.3468174E+01 | 0.1861333E-03 | 0.2355276E+00 | -0.2818302E+00 | -0.4630257E-01 |
| 133 | 1.206760 | -4.326094 | 0.030809 | 0.2484908E+00 | 0.9189024E+00 | 0.3364660E+01 | 0.7365366E+01 | 0.1142609E-02 | 0.4351526E+00 | -0.6405796E+00 | -0.2054270E+00 |
| 134 | 1.655124 | -2.887416 | -0.245437 | 0.1426570E+00 | 0.6024944E+00 | 0.1154143E+01 | 0.4454669E+01 | 0.8754768E-02 | 0.2122454E+00 | -0.2738673E+00 | -0.6162184E-01 |
| 135 | 0.884255 | -3.093564 | 0.881303 | 0.1427282E+00 | 0.6032856E+00 | 0.1156571E+01 | 0.4452526E+01 | 0.8625320E-02 | 0.2124703E+00 | -0.2741192E+00 | -0.6164889E-01 |
| 136 | 2.288214 | 0.613486 | 1.673489 | 0.5646598E-02 | 0.2296823E-01 | 0.7229005E-03 | 0.5371932E+00 | 0.3298269E+01 | 0.4342137E-02 | -0.2942217E-02 | 0.1399920E-02 |
| 138 | 2.460643 | 0.658013 | -3.698546 | 0.2484610E+00 | 0.9189486E+00 | 0.3364180E+01 | 0.7363524E+01 | 0.1143393E-02 | 0.4351039E+00 | -0.6404707E+00 | -0.2053668E+00 |
| 139 | 2.452793 | 1.393527 | -2.366374 | 0.1426795E+00 | 0.5632758E+00 | 0.1082231E+01 | 0.4766079E+01 | 0.3708426E-01 | 0.2057383E+00 | -0.2706577E+00 | -0.6491939E-01 |
| 141 | 2.010048 | 1.397955 | -0.305931 | 0.5082193E-01 | 0.1963250E+00 | 0.9885459E-01 | 0.2447500E+01 | 0.7101674E-02 | 0.5274190E-01 | -0.5640255E-01 | -0.3660642E-02 |
| 142 | 3.465530 | -0.625517 | -1.080230 | 0.1426539E+00 | 0.5633417E+00 | 0.1082155E+01 | 0.4764095E+01 | 0.3693096E-01 | 0.2057159E+00 | -0.2705963E+00 | -0.6488043E-01 |
| 143 | 3.678019 | 0.168968 | 0.083505 | 0.1431559E+00 | 0.5658149E+00 | 0.1091526E+01 | 0.4771124E+01 | 0.3759506E-01 | 0.2067847E+00 | -0.2721157E+00 | -0.6533096E-01 |
| 145 | -3.120419 | 0.781948 | 0.882787 | 0.1426175E+00 | 0.6028150E+00 | 0.1154538E+01 | 0.4450246E+01 | 0.8644187E-02 | 0.2122473E+00 | -0.2737908E+00 | -0.6154355E-01 |
| 146 | -1.799629 | 1.801166 | -3.698256 | 0.2484069E+00 | 0.9188248E+00 | 0.3362799E+01 | 0.7361842E+01 | 0.1198190E-02 | 0.4349809E+00 | -0.6402557E+00 | -0.2052747E+00 |
| 147 | -1.691793 | -3.269231 | 0.084514 | 0.1432586E+00 | 0.5661652E+00 | 0.1093193E+01 | 0.4773876E+01 | 0.3765823E-01 | 0.2069776E+00 | -0.2724140E+00 | -0.6543633E-01 |
| 149 | -0.018285 | -2.822330 | -2.367188 | 0.1425982E+00 | 0.5630546E+00 | 0.1081175E+01 | 0.4763425E+01 | 0.3677781E-01 | 0.2055953E+00 | -0.2704269E+00 | -0.6483163E-01 |
| 151 | 0.206777 | -2.440740 | -0.307189 | 0.5082110E-01 | 0.1963498E+00 | 0.9887473E-01 | 0.2447124E+01 | 0.7387464E-02 | 0.5274549E-01 | -0.5640353E-01 | -0.3658034E-02 |
| 152 | 1.143646 | -2.121161 | 2.304758 | 0.1429129E+00 | 0.6037815E+00 | 0.1159094E+01 | 0.4458469E+01 | 0.8751239E-02 | 0.2127944E+00 | -0.2746435E+00 | -0.6184907E-01 |
| 153 | 0.429816 | -1.437857 | 3.361784 | 0.1432241E+00 | 0.5661640E+00 | 0.1092780E+01 | 0.4771972E+01 | 0.3786153E-01 | 0.2069323E+00 | -0.2723236E+00 | -0.6539128E-01 |
| 154 | 1.672110 | 2.875406 | -0.243837 | 0.1425644E+00 | 0.6022396E+00 | 0.1152903E+01 | 0.4451732E+01 | 0.8672012E-02 | 0.2120820E+00 | -0.2736041E+00 | -0.6152209E-01 |
| 155 | -1.985725 | 3.100671 | 0.084409 | 0.1430664E+00 | 0.5654251E+00 | 0.1090009E+01 | 0.4769438E+01 | 0.3739599E-01 | 0.2066025E+00 | -0.2718488E+00 | -0.6524626E-01 |
| 156 | -0.926974 | -0.247484 | 2.274026 | 0.5068258E-01 | 0.1956773E+00 | 0.9815636E-01 | 0.2444391E+01 | 0.7271003E-02 | 0.5254253E-01 | -0.5616575E-01 | -0.3623214E-02 |
| 157 | 0.302908 | -1.536922 | -2.945897 | 0.1427510E+00 | 0.6034068E+00 | 0.1156851E+01 | 0.4452817E+01 | 0.8682888E-02 | 0.2125203E+00 | -0.2741889E+00 | -0.6166859E-01 |
| 158 | 2.887717 | -1.654459 | -0.244606 | 0.1428498E+00 | 0.6037754E+00 | 0.1158541E+01 | 0.4455234E+01 | 0.8729903E-02 | 0.2127109E+00 | -0.2744780E+00 | -0.6176708E-01 |
| 159 | 1.179630 | 1.029426 | -2.945703 | 0.1426233E+00 | 0.6028110E+00 | 0.1154598E+01 | 0.4450574E+01 | 0.8657370E-02 | 0.2122541E+00 | -0.2738055E+00 | -0.6155138E-01 |
| 160 | 1.536370 | -0.304637 | -2.945852 | 0.1427201E+00 | 0.6028007E+00 | 0.1155286E+01 | 0.4455685E+01 | 0.8766153E-02 | 0.2123789E+00 | -0.2740575E+00 | -0.6167869E-01 |
| 161 | 1.762613 | 0.470892 | -1.662443 | 0.5087129E-01 | 0.1965627E+00 | 0.9911828E-01 | 0.2448499E+01 | 0.7323196E-02 | 0.5281393E-01 | -0.5648719E-01 | -0.3673259E-02 |
| 162 | 2.440563 | -0.206516 | -0.306253 | 0.5083251E-01 | 0.1963663E+00 | 0.9891597E-01 | 0.2447834E+01 | 0.7455481E-02 | 0.5275573E-01 | -0.5641988E-01 | -0.3664149E-02 |
| 163 | 0.677312 | -0.678473 | 2.272448 | 0.5101511E-01 | 0.1970659E+00 | 0.9975652E-01 | 0.2453766E+01 | 0.7395863E-02 | 0.5299237E-01 | -0.5671828E-01 | -0.3725911E-02 |
| 164 | 3.092767 | -0.884021 | 0.882751 | 0.1428120E+00 | 0.6032302E+00 | 0.1157129E+01 | 0.4457293E+01 | 0.8736449E-02 | 0.2125706E+00 | -0.2743337E+00 | -0.6176306E-01 |
| 165 | -2.433277 | 1.426752 | -2.366520 | 0.1423516E+00 | 0.5620151E+00 | 0.1076794E+01 | 0.4758491E+01 | 0.3689396E-01 | 0.2051002E+00 | -0.2696966E+00 | -0.6459641E-01 |
| 166 | -3.100372 | 1.986227 | 0.083754 | 0.1428659E+00 | 0.5640842E+00 | 0.1085554E+01 | 0.4769617E+01 | 0.3703662E-01 | 0.2061168E+00 | -0.2712125E+00 | -0.6509571E-01 |
| 167 | -1.118188 | 4.348916 | 0.033662 | 0.2484202E+00 | 0.9188231E+00 | 0.3363070E+01 | 0.7362514E+01 | 0.1149909E-02 | 0.4350058E+00 | -0.6403059E+00 | -0.2053001E+00 |
| 168 | -0.453665 | 0.453628 | -0.227635 | 0.1408220E+00 | 0.7574809E+00 | 0.1732167E+01 | 0.3467572E+01 | 0.8513839E-04 | 0.2356893E+00 | -0.2820084E+00 | -0.4631908E-01 |
| 169 | 0.612677 | 2.287429 | -1.674599 | 0.5648108E-02 | 0.2296779E-01 | 0.7230385E-03 | 0.5374428E+00 | 0.3281973E+01 | 0.4342293E-02 | -0.2942638E-02 | 0.1399654E-02 |
| 170 | 0.248213 | 0.926442 | 2.274140 | 0.5062210E-01 | 0.1954081E+00 | 0.9785354E-01 | 0.2442891E+01 | 0.7282325E-02 | 0.5245806E-01 | -0.5606407E-01 | -0.3606019E-02 |
| 171 | 1.029784 | 1.092597 | 3.363113 | 0.1434849E+00 | 0.5669526E+00 | 0.1096751E+01 | 0.4779805E+01 | 0.3776738E-01 | 0.2074055E+00 | -0.2730729E+00 | -0.6566740E-01 |
| 172 | 2.822311 | 0.017381 | -2.367331 | 0.1434062E+00 | 0.5668054E+00 | 0.1095820E+01 | 0.4776676E+01 | 0.3765144E-01 | 0.2072778E+00 | -0.2728542E+00 | -0.6557645E-01 |
| 173 | -0.781519 | 3.119944 | 0.884182 | 0.1426194E+00 | 0.6023720E+00 | 0.1153568E+01 | 0.4453616E+01 | 0.8681861E-02 | 0.2121759E+00 | -0.2737588E+00 | -0.6158291E-01 |
| 174 | 1.264383 | 2.051939 | 2.307270 | 0.1425394E+00 | 0.6020440E+00 | 0.1152266E+01 | 0.4451878E+01 | 0.8658789E-02 | 0.2120168E+00 | -0.2735226E+00 | -0.6150578E-01 |
| 175 | -2.272909 | -2.687691 | -1.078592 | 0.1423075E+00 | 0.5617855E+00 | 0.1076073E+01 | 0.4757979E+01 | 0.3669041E-01 | 0.2050044E+00 | -0.2695624E+00 | -0.6455803E-01 |
| 176 | -0.660268 | -2.460369 | -3.698638 | 0.2484497E+00 | 0.9189054E+00 | 0.3363800E+01 | 0.7363314E+01 | 0.1157167E-02 | 0.4350754E+00 | -0.6404245E+00 | -0.2053491E+00 |
| 177 | -0.069656 | 2.408425 | 2.307786 | 0.1428932E+00 | 0.6040040E+00 | 0.1159389E+01 | 0.4455802E+01 | 0.8742058E-02 | 0.2128058E+00 | -0.2746105E+00 | -0.6180476E-01 |
| 178 | -3.206935 | -3.141405 | 0.033853 | 0.2484325E+00 | 0.9187127E+00 | 0.3363015E+01 | 0.7364005E+01 | 0.1165399E-02 | 0.4350107E+00 | -0.6403432E+00 | -0.2053325E+00 |
| 179 | 0.683051 | 2.548823 | 3.634805 | 0.2484524E+00 | 0.9185341E+00 | 0.3362815E+01 | 0.7366422E+01 | 0.1120066E-02 | 0.4350186E+00 | -0.6404037E+00 | -0.2053851E+00 |
| 180 | -2.311758 | -2.235869 | 0.885015 | 0.1429061E+00 | 0.6036621E+00 | 0.1158744E+01 | 0.4458997E+01 | 0.8739451E-02 | 0.2127657E+00 | -0.2746158E+00 | -0.6185015E-01 |
| 181 | -3.313291 | 1.191630 | -1.079699 | 0.1434543E+00 | 0.5667828E+00 | 0.1096134E+01 | 0.4779534E+01 | 0.3788791E-01 | 0.2073370E+00 | -0.2729784E+00 | -0.6564133E-01 |
| 182 | -1.092656 | -1.028807 | 3.363086 | 0.1426674E+00 | 0.5632144E+00 | 0.1082094E+01 | 0.4765924E+01 | 0.3684536E-01 | 0.2057123E+00 | -0.2706209E+00 | -0.6490867E-01 |
| 183 | 2.236263 | 2.312099 | 0.883444 | 0.1430434E+00 | 0.6047401E+00 | 0.1162235E+01 | 0.4458177E+01 | 0.8691948E-02 | 0.2131249E+00 | -0.2750649E+00 | -0.6193992E-01 |
| 184 | 2.687664 | 2.273284 | -1.079014 | 0.1431030E+00 | 0.5654796E+00 | 0.1090429E+01 | 0.4771018E+01 | 0.3757188E-01 | 0.2066596E+00 | -0.2719494E+00 | -0.6528975E-01 |
| 185 | -1.191421 | 3.313023 | -1.079042 | 0.1427418E+00 | 0.5634452E+00 | 0.1083173E+01 | 0.4768116E+01 | 0.3709834E-01 | 0.2058480E+00 | -0.2708348E+00 | -0.6498674E-01 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 55 | -0.913068 | -0.244913 | -1.561750 | 0.9000824E-02 | 0.3587325E-01 | 0.9903982E-03 | 0.7481342E+00 | -0.1408056E+01 | 0.7097125E-02 | -0.5225938E-02 | 0.1871187E-02 |
| 58 | -1.725101 | -0.462491 | -0.371554 | 0.9014863E-02 | 0.3593541E-01 | 0.9941781E-03 | 0.7487826E+00 | -0.1408435E+01 | 0.7110395E-02 | -0.5236936E-02 | 0.1873459E-02 |
| 60 | -1.057885 | -1.131865 | 0.965755 | 0.8988464E-02 | 0.3582700E-01 | 0.9874731E-03 | 0.7473863E+00 | -0.1407655E+01 | 0.7086859E-02 | -0.5216968E-02 | 0.1869891E-02 |
| 63 | -2.220028 | -0.833965 | -1.669818 | 0.5623363E-02 | 0.2342383E-01 | 0.6181172E-03 | 0.5231369E+00 | -0.2887182E+01 | 0.4414550E-02 | -0.2973142E-02 | 0.1441408E-02 |
| 64 | -2.339788 | -0.387176 | -1.669763 | 0.5622646E-02 | 0.2342803E-01 | 0.6176634E-03 | 0.5229321E+00 | -0.2870775E+01 | 0.4415141E-02 | -0.2973275E-02 | 0.1441866E-02 |
| 65 | -1.481267 | 0.451867 | 0.966199 | 0.9000129E-02 | 0.3587263E-01 | 0.9899001E-03 | 0.7480510E+00 | -0.1407562E+01 | 0.7096878E-02 | -0.5225599E-02 | 0.1871279E-02 |
| 66 | 1.508217 | -0.350531 | 0.965332 | 0.9013899E-02 | 0.3592946E-01 | 0.9934180E-03 | 0.7487731E+00 | -0.1407980E+01 | 0.7109203E-02 | -0.5236040E-02 | 0.1873163E-02 |
| 72 | -1.956888 | 1.956786 | -0.160141 | 0.2891665E-01 | 0.1129464E+00 | 0.1784645E-01 | 0.1662088E+01 | -0.4625607E+01 | 0.2664635E-01 | -0.2505611E-01 | 0.1590246E-02 |
| 73 | -1.573775 | 1.573545 | 1.862691 | 0.5649124E-02 | 0.2350339E-01 | 0.6198554E-03 | 0.5253531E+00 | -0.2817665E+01 | 0.4431714E-02 | -0.2987580E-02 | 0.1444133E-02 |
| 75 | -1.211311 | 2.157674 | -1.248917 | 0.2896187E-01 | 0.1132439E+00 | 0.1795830E-01 | 0.1662045E+01 | -0.4667821E+01 | 0.2671633E-01 | -0.2512169E-01 | 0.1594640E-02 |
| 76 | 1.264698 | -1.264703 | -0.372126 | 0.8994389E-02 | 0.3583647E-01 | 0.9880975E-03 | 0.7480099E+00 | -0.1407778E+01 | 0.7089664E-02 | -0.5220209E-02 | 0.1869454E-02 |
| 80 | 0.350439 | -1.508741 | 0.965210 | 0.9010232E-02 | 0.3591336E-01 | 0.9924238E-03 | 0.7486012E+00 | -0.1407868E+01 | 0.7105759E-02 | -0.5233178E-02 | 0.1872581E-02 |
| 81 | 0.244977 | 0.913018 | -1.561569 | 0.9004912E-02 | 0.3589255E-01 | 0.9914938E-03 | 0.7482982E+00 | -0.1408089E+01 | 0.7101189E-02 | -0.5229240E-02 | 0.1871949E-02 |
| 82 | -0.451803 | 1.480981 | 0.966392 | 0.9000222E-02 | 0.3587657E-01 | 0.9901103E-03 | 0.7479817E+00 | -0.1407550E+01 | 0.7097553E-02 | -0.5225965E-02 | 0.1871588E-02 |
| 83 | -0.543883 | 0.547094 | 2.662742 | 0.2883860E-01 | 0.1126244E+00 | 0.1772630E-01 | 0.1659349E+01 | -0.4595761E+01 | 0.2655753E-01 | -0.2495896E-01 | 0.1598569E-02 |
| 84 | 2.672786 | 0.716861 | -0.160563 | 0.2895215E-01 | 0.1131872E+00 | 0.1793586E-01 | 0.1661947E+01 | -0.4658077E+01 | 0.2670250E-01 | -0.2510820E-01 | 0.1594302E-02 |
| 86 | 0.462955 | 1.725796 | -0.371391 | 0.9000703E-02 | 0.3587674E-01 | 0.9905301E-03 | 0.7480447E+00 | -0.1408000E+01 | 0.7097683E-02 | -0.5226179E-02 | 0.1871503E-02 |
| 90 | -1.262885 | -2.128318 | -1.248416 | 0.2897375E-01 | 0.1133342E+00 | 0.1798812E-01 | 0.1661856E+01 | -0.4672299E+01 | 0.2673674E-01 | -0.2513994E-01 | 0.1596801E-02 |
| 91 | 2.474838 | -0.030451 | -1.249929 | 0.2893326E-01 | 0.1130643E+00 | 0.1787971E-01 | 0.1661946E+01 | -0.4620957E+01 | 0.2667349E-01 | -0.2508091E-01 | 0.1592576E-02 |
| 95 | 0.744087 | 0.201754 | 2.661812 | 0.2894042E-01 | 0.1131276E+00 | 0.1791221E-01 | 0.1661700E+01 | -0.4648767E+01 | 0.2668728E-01 | -0.2509265E-01 | 0.1594629E-02 |
| 96 | 0.669393 | -0.669390 | -1.561846 | 0.9006082E-02 | 0.3590438E-01 | 0.9919289E-03 | 0.7482136E+00 | -0.1407853E+01 | 0.7103402E-02 | -0.5230710E-02 | 0.1872692E-02 |
| 98 | 0.832926 | 2.220989 | -1.669421 | 0.5614770E-02 | 0.2338446E-01 | 0.6165995E-03 | 0.5226839E+00 | -0.2902318E+01 | 0.4406688E-02 | -0.2967262E-02 | 0.1439427E-02 |
| 99 | 0.000546 | -0.000690 | -3.006455 | 0.1224633E-01 | 0.6175556E-01 | 0.2534715E-02 | 0.7260174E+00 | -0.1240660E+01 | 0.1216074E-01 | -0.8882597E-02 | 0.3278146E-02 |
| 100 | 2.408074 | 0.645543 | 1.482792 | 0.5614342E-02 | 0.2338626E-01 | 0.6177886E-03 | 0.5225772E+00 | -0.2931004E+01 | 0.4406924E-02 | -0.2967282E-02 | 0.1439641E-02 |
| 101 | 2.004380 | -2.004575 | 1.000768 | 0.1226056E-01 | 0.6180960E-01 | 0.2539716E-02 | 0.7267877E+00 | -0.1240714E+01 | 0.1217337E-01 | -0.8894339E-02 | 0.3279031E-02 |
| 103 | 1.508067 | -1.833236 | -1.670228 | 0.5619042E-02 | 0.2339386E-01 | 0.6173220E-03 | 0.5231366E+00 | -0.2906544E+01 | 0.4408901E-02 | -0.2969337E-02 | 0.1439564E-02 |
| 104 | 1.833021 | -1.508190 | -1.670302 | 0.5618960E-02 | 0.2339466E-01 | 0.6173410E-03 | 0.5231059E+00 | -0.2905301E+01 | 0.4409022E-02 | -0.2969379E-02 | 0.1439643E-02 |
| 116 | -2.155405 | 1.212167 | -1.252253 | 0.2895307E-01 | 0.1131897E+00 | 0.1793386E-01 | 0.1661999E+01 | -0.4652931E+01 | 0.2670332E-01 | -0.2510923E-01 | 0.1594092E-02 |
| 117 | -1.765932 | 1.765878 | 1.478607 | 0.5649494E-02 | 0.2350046E-01 | 0.6201189E-03 | 0.5254757E+00 | -0.2825765E+01 | 0.4431282E-02 | -0.2987449E-02 | 0.1443833E-02 |
| 119 | -0.713907 | -2.673564 | -0.160583 | 0.2896002E-01 | 0.1132111E+00 | 0.1794866E-01 | 0.1662349E+01 | -0.4665575E+01 | 0.2671003E-01 | -0.2511729E-01 | 0.1592743E-02 |
| 120 | -0.645590 | -2.408334 | 1.483163 | 0.5611886E-02 | 0.2337458E-01 | 0.6170224E-03 | 0.5224574E+00 | -0.2925950E+01 | 0.4404605E-02 | -0.2965566E-02 | 0.1439039E-02 |
| 122 | -0.577053 | -2.153040 | 1.856465 | 0.5611566E-02 | 0.2337668E-01 | 0.6166554E-03 | 0.5223607E+00 | -0.2916341E+01 | 0.4404907E-02 | -0.2965644E-02 | 0.1439262E-02 |
| 128 | 0.732789 | 2.737631 | 1.002681 | 0.1224674E-01 | 0.6176592E-01 | 0.2535567E-02 | 0.7259363E+00 | -0.1240531E+01 | 0.1216257E-01 | -0.8883670E-02 | 0.3278905E-02 |
| 129 | -0.205566 | -0.743330 | 2.661931 | 0.2895271E-01 | 0.1131823E+00 | 0.1792852E-01 | 0.1662072E+01 | -0.4646346E+01 | 0.2670194E-01 | -0.2510830E-01 | 0.1593644E-02 |
| 131 | 1.131415 | 1.057619 | 0.966054 | 0.8986572E-02 | 0.3582017E-01 | 0.9872731E-03 | 0.7472667E+00 | -0.1407843E+01 | 0.7085329E-02 | -0.5215616E-02 | 0.1869713E-02 |
| 137 | 2.152424 | 0.577145 | 1.856948 | 0.5612955E-02 | 0.2338776E-01 | 0.6165578E-03 | 0.5223286E+00 | -0.2897146E+01 | 0.4406964E-02 | -0.2966988E-02 | 0.1439976E-02 |
| 140 | 2.127599 | 1.260554 | -1.251546 | 0.2897450E-01 | 0.1133543E+00 | 0.1799737E-01 | 0.1661632E+01 | -0.4679896E+01 | 0.2674044E-01 | -0.2514229E-01 | 0.1598146E-02 |
| 144 | -2.737308 | -0.732709 | 1.002705 | 0.1224370E-01 | 0.6176415E-01 | 0.2535204E-02 | 0.7256565E+00 | -0.1240566E+01 | 0.1216151E-01 | -0.8881976E-02 | 0.3279531E-02 |
| 148 | 0.389326 | 2.339655 | -1.669501 | 0.5615041E-02 | 0.2339122E-01 | 0.6171630E-03 | 0.5225749E+00 | -0.2909053E+01 | 0.4407855E-02 | -0.2967907E-02 | 0.1439949E-02 |
| 150 | 0.028741 | -2.473454 | -1.253273 | 0.2892937E-01 | 0.1130445E+00 | 0.1787285E-01 | 0.1661863E+01 | -0.4619655E+01 | 0.2666844E-01 | -0.2507575E-01 | 0.1592687E-02 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 57 | -1.829228 | -0.490257 | -1.340312 | 0.4899894E-02 | 0.2035782E-01 | 0.1945876E-03 | 0.4784755E+00 | -0.2497629E+00 | 0.3798833E-02 | -0.2508211E-02 | 0.1290621E-02 |
| 59 | -1.722032 | -0.461177 | 0.631452 | 0.5125282E-02 | 0.2020597E-01 | 0.1432525E-03 | 0.5195928E+00 | -0.5290373E-02 | 0.3805114E-02 | -0.2558737E-02 | 0.1246377E-02 |
| 67 | -1.338568 | 1.338434 | 1.338393 | 0.4912720E-02 | 0.2037228E-01 | 0.1939972E-03 | 0.4802236E+00 | -0.2521731E+00 | 0.3803016E-02 | -0.2512961E-02 | 0.1290055E-02 |
| 71 | 0.000403 | -0.000654 | -1.892133 | 0.5129270E-02 | 0.2021401E-01 | 0.1433847E-03 | 0.5200597E+00 | -0.7165876E-03 | 0.3807022E-02 | -0.2560542E-02 | 0.1246480E-02 |
| 85 | 0.490862 | 1.830176 | -1.340073 | 0.4894391E-02 | 0.2033537E-01 | 0.1942769E-03 | 0.4781074E+00 | -0.2488352E+00 | 0.3794333E-02 | -0.2504822E-02 | 0.1289511E-02 |
| 87 | 1.261381 | -1.261749 | 0.628600 | 0.5131426E-02 | 0.2021808E-01 | 0.1434516E-03 | 0.5203195E+00 | -0.2669894E-02 | 0.3808007E-02 | -0.2561495E-02 | 0.1246512E-02 |
| 89 | 0.461407 | 1.722091 | 0.631039 | 0.5122979E-02 | 0.2019723E-01 | 0.1431444E-03 | 0.5194285E+00 | -0.8374850E-03 | 0.3803330E-02 | -0.2557353E-02 | 0.1245977E-02 |
| 94 | 1.830177 | 0.491041 | 1.339748 | 0.4892090E-02 | 0.2033430E-01 | 0.1942282E-03 | 0.4777580E+00 | -0.2485539E+00 | 0.3793836E-02 | -0.2504098E-02 | 0.1289739E-02 |
| 107 | 1.340834 | -1.340762 | -1.340278 | 0.4895526E-02 | 0.2033450E-01 | 0.1940943E-03 | 0.4783128E+00 | -0.2490079E+00 | 0.3794343E-02 | -0.2505062E-02 | 0.1289281E-02 |
| 124 | -0.491112 | -1.831009 | 1.339377 | 0.4890859E-02 | 0.2032821E-01 | 0.1941321E-03 | 0.4777007E+00 | -0.2481760E+00 | 0.3792653E-02 | -0.2503251E-02 | 0.1289401E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 156 | 1 | 13 | 2.377802 | 2.378463 | 27 |
| 2 | 114 | 1 | 24 | 1.930934 | 1.931341 | 24 |
| 3 | 62 | 1 | 26 | 1.931552 | 1.931961 | 27 |
| 4 | 69 | 1 | 33 | 1.941946 | 1.942562 | 27 |
| 5 | 182 | 1 | 39 | 1.943902 | 1.944476 | 23 |
| 6 | 61 | 1 | 41 | 1.730422 | 1.730426 | 20 |
| 7 | 151 | 2 | 14 | 2.376558 | 2.377221 | 27 |
| 8 | 134 | 2 | 21 | 1.931672 | 1.932033 | 23 |
| 9 | 135 | 2 | 28 | 1.931399 | 1.931761 | 23 |
| 10 | 92 | 2 | 36 | 1.941574 | 1.942150 | 23 |
| 11 | 93 | 2 | 37 | 1.944045 | 1.944658 | 28 |
| 12 | 133 | 2 | 42 | 1.730337 | 1.730341 | 21 |
| 13 | 161 | 3 | 15 | 2.376140 | 2.376802 | 27 |
| 14 | 160 | 3 | 23 | 1.931495 | 1.931903 | 25 |
| 15 | 159 | 3 | 25 | 1.931696 | 1.932104 | 24 |
| 16 | 172 | 3 | 34 | 1.941710 | 1.942285 | 23 |
| 17 | 139 | 3 | 40 | 1.943868 | 1.944484 | 27 |
| 18 | 138 | 3 | 43 | 1.730380 | 1.730385 | 22 |
| 19 | 77 | 4 | 16 | 2.376797 | 2.377498 | 32 |
| 20 | 173 | 4 | 22 | 1.931760 | 1.932119 | 23 |
| 21 | 127 | 4 | 27 | 1.930308 | 1.930719 | 26 |
| 22 | 155 | 4 | 35 | 1.942667 | 1.943282 | 25 |
| 23 | 185 | 4 | 38 | 1.943703 | 1.944276 | 23 |
| 24 | 167 | 4 | 44 | 1.730444 | 1.730449 | 22 |
| 25 | 163 | 5 | 13 | 2.375024 | 2.375685 | 27 |
| 26 | 106 | 5 | 18 | 1.931036 | 1.931444 | 25 |
| 27 | 152 | 5 | 28 | 1.930922 | 1.931330 | 25 |
| 28 | 109 | 5 | 29 | 1.944715 | 1.945328 | 26 |
| 29 | 153 | 5 | 39 | 1.942212 | 1.942827 | 25 |
| 30 | 102 | 5 | 45 | 1.730455 | 1.730462 | 23 |
| 31 | 141 | 6 | 15 | 2.376589 | 2.377289 | 31 |
| 32 | 183 | 6 | 20 | 1.930513 | 1.930873 | 23 |
| 33 | 154 | 6 | 27 | 1.931901 | 1.932309 | 25 |
| 34 | 111 | 6 | 31 | 1.943590 | 1.944163 | 23 |
| 35 | 184 | 6 | 40 | 1.942594 | 1.943170 | 23 |
| 36 | 110 | 6 | 46 | 1.730417 | 1.730423 | 22 |
| 37 | 70 | 7 | 16 | 2.376103 | 2.376800 | 30 |
| 38 | 118 | 7 | 19 | 1.930686 | 1.931095 | 25 |
| 39 | 74 | 7 | 25 | 1.930820 | 1.931229 | 28 |
| 40 | 165 | 7 | 32 | 1.944771 | 1.945349 | 23 |
| 41 | 79 | 7 | 38 | 1.942753 | 1.943331 | 23 |
| 42 | 146 | 7 | 47 | 1.730465 | 1.730468 | 20 |
| 43 | 108 | 8 | 14 | 2.376417 | 2.377081 | 27 |
| 44 | 113 | 8 | 17 | 1.930659 | 1.931068 | 26 |
| 45 | 180 | 8 | 26 | 1.930969 | 1.931330 | 23 |
| 46 | 175 | 8 | 30 | 1.944912 | 1.945489 | 23 |
| 47 | 147 | 8 | 37 | 1.942141 | 1.942719 | 23 |
| 48 | 178 | 8 | 48 | 1.730431 | 1.730434 | 21 |
| 49 | 126 | 9 | 14 | 2.376113 | 2.376776 | 27 |
| 50 | 125 | 9 | 19 | 1.931919 | 1.932330 | 29 |
| 51 | 157 | 9 | 23 | 1.931339 | 1.931748 | 25 |
| 52 | 123 | 9 | 30 | 1.941522 | 1.942140 | 28 |
| 53 | 149 | 9 | 36 | 1.944055 | 1.944629 | 23 |
| 54 | 176 | 9 | 49 | 1.730399 | 1.730402 | 21 |
| 55 | 115 | 10 | 16 | 2.376655 | 2.377316 | 27 |
| 56 | 56 | 10 | 17 | 1.931652 | 1.932014 | 23 |
| 57 | 145 | 10 | 24 | 1.931690 | 1.932050 | 23 |
| 58 | 181 | 10 | 32 | 1.941624 | 1.942200 | 23 |
| 59 | 166 | 10 | 35 | 1.943322 | 1.943896 | 23 |
| 60 | 54 | 10 | 50 | 1.730421 | 1.730424 | 20 |
| 61 | 170 | 11 | 13 | 2.378340 | 2.379037 | 31 |
| 62 | 174 | 11 | 20 | 1.931977 | 1.932335 | 23 |
| 63 | 177 | 11 | 22 | 1.930941 | 1.931302 | 23 |
| 64 | 171 | 11 | 29 | 1.941536 | 1.942152 | 29 |
| 65 | 88 | 11 | 33 | 1.943789 | 1.944362 | 23 |
| 66 | 179 | 11 | 51 | 1.730408 | 1.730414 | 22 |
| 67 | 162 | 12 | 15 | 2.376493 | 2.377153 | 27 |
| 68 | 164 | 12 | 18 | 1.931228 | 1.931635 | 25 |
| 69 | 158 | 12 | 21 | 1.931074 | 1.931483 | 25 |
| 70 | 143 | 12 | 31 | 1.942409 | 1.942984 | 23 |
| 71 | 142 | 12 | 34 | 1.943894 | 1.944469 | 23 |
| 72 | 112 | 12 | 52 | 1.730344 | 1.730348 | 20 |
| 73 | 132 | 13 | 53 | 1.646300 | 1.646301 | 24 |
| 74 | 130 | 14 | 53 | 1.646063 | 1.646064 | 21 |
| 75 | 97 | 15 | 53 | 1.646074 | 1.646076 | 26 |
| 76 | 168 | 16 | 53 | 1.646138 | 1.646141 | 24 |
| 77 | 68 | 17 | 19 | 3.238666 | 3.246413 | 35 |
| 78 | 136 | 18 | 20 | 3.239692 | 3.247414 | 35 |
| 79 | 105 | 21 | 23 | 3.239543 | 3.247268 | 35 |
| 80 | 78 | 22 | 24 | 3.236723 | 3.244408 | 35 |
| 81 | 169 | 25 | 27 | 3.239558 | 3.247330 | 35 |
| 82 | 121 | 26 | 28 | 3.239959 | 3.247693 | 35 |
Timing
| Factor | |
|---|---|
| Cpu | 54721.40 |
| System | 416.02 |
| Elapsed | 56019.32 |
Report data
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