GENERAL INFO

Title: /SiW Si01W11O39-0H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115026
Program: ADF 2019
Author: Buils, Jordi
Formula: O39SiW11
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( PBEc PBEx )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : C(S)
Temperature 298.150000 K
Pressure 1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: -8
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 0.61
System 0.02
Elapsed 0.66

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 1.32
System 0.04
Elapsed 1.40

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -380.0166 eV
Kinetic Energy 406.3249 eV
Coulomb (Steric+OrbInt) Energy -0.6661 eV
XC Energy -412.9525 eV
Solvation -76.5992 eV
Total Bonding Energy -463.9093 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000071438
Orthogonalized Fragments: 0.00046295239686
SCF: 0.00032800234616

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
2.27103389 1.05735265 0.00000000 2.50511268

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.28486251 -1.79912100 -0.00000000 16.98076247 -0.00000000 7.30410004

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.613139 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.515 41.695 226.163 317.373
Internal Energy (kcal.mol-1): 0.889 0.889 119.513 121.290
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 212.478 218.440
G (kJ.mol-1 // kcal.mol-1) -44646.4 // -10670.7

QTAIM

Geometry in the CP search

Atom x y z
W 0.124829 0.004512 3.517894
W 0.124829 0.004512 -3.517894
W -0.125913 3.572047 0.000000
W 2.474114 -1.818680 1.838866
W 2.574101 1.715182 -1.877491
W -2.549336 1.835190 -1.690223
W -2.460889 -2.062215 1.662303
W -2.460889 -2.062215 -1.662303
W -2.549336 1.835190 1.690223
W 2.574101 1.715182 1.877491
W 2.474114 -1.818680 -1.838866
Si -0.075720 -0.072370 0.000000
O 0.916530 -0.084025 1.335722
O -1.114782 -1.347401 0.000000
O 0.916530 -0.084025 -1.335722
O -0.958634 1.343190 0.000000
O -3.021934 0.084981 1.587500
O 3.022715 -1.562512 0.000000
O -3.021934 0.084981 -1.587500
O 3.052879 1.703536 0.000000
O 1.363659 -3.133700 -1.516102
O 1.134446 2.914207 1.306924
O -1.125668 -1.296114 -2.890452
O -1.121665 1.357163 2.921366
O -1.121665 1.357163 -2.921366
O -1.125668 -1.296114 2.890452
O 1.134446 2.914207 -1.306924
O 1.363659 -3.133700 1.516102
O 3.445022 0.107072 2.148695
O -3.475908 -2.212241 0.000000
O 3.445022 0.107072 -2.148695
O -3.433462 2.271978 0.000000
O 1.499789 1.395825 3.478208
O 1.556877 -1.294614 -3.523804
O -1.486478 3.526098 1.352296
O -1.799649 -3.691001 -1.676721
O -1.799649 -3.691001 1.676721
O -1.486478 3.526098 -1.352296
O 1.556877 -1.294614 3.523804
O 1.499789 1.395825 -3.478208
O -0.218172 0.008897 5.238383
O 3.880123 -2.650599 -2.511967
O -0.218172 0.008897 -5.238383
O 0.252534 5.288480 0.000000
O 3.880123 -2.650599 2.511967
O 3.726649 2.874205 -2.512709
O -3.728892 2.521206 -2.802851
O -3.825736 -2.243530 2.775481
O -3.825736 -2.243530 -2.775481
O -3.728892 2.521206 2.802851
O 3.726649 2.874205 2.512709

Total CPs

Type CP Number
3,-3 51
3,+1 37
3,+3 11
3,-1 76

CP type: (3,-3) Atom

CP # x y z rho
1 0.124829 0.004512 3.517894 0.4361414E+07
2 0.124829 0.004512 -3.517894 0.4361414E+07
3 -0.125913 3.572047 0.000000 0.4361415E+07
4 2.474114 -1.818680 1.838866 0.4361415E+07
5 2.574101 1.715182 -1.877491 0.4361415E+07
6 -2.549336 1.835190 -1.690223 0.4361414E+07
7 -2.460889 -2.062215 1.662303 0.4361415E+07
8 -2.460889 -2.062215 -1.662303 0.4361415E+07
9 -2.549336 1.835190 1.690223 0.4361414E+07
10 2.574101 1.715182 1.877491 0.4361415E+07
11 2.474114 -1.818680 -1.838866 0.4361415E+07
12 -0.075720 -0.072370 0.000000 0.1943329E+04
13 0.916530 -0.084025 1.335722 0.3186804E+03
14 -1.114782 -1.347401 0.000000 0.3186358E+03
15 0.916530 -0.084025 -1.335722 0.3186804E+03
16 -0.958634 1.343190 0.000000 0.3186694E+03
17 -3.021934 0.084981 1.587500 0.3190338E+03
18 3.022715 -1.562512 0.000000 0.3188168E+03
19 -3.021934 0.084981 -1.587500 0.3190338E+03
20 3.052879 1.703536 0.000000 0.3188443E+03
21 1.363659 -3.133700 -1.516102 0.3193164E+03
22 1.134446 2.914207 1.306924 0.3188714E+03
23 -1.125668 -1.296114 -2.890452 0.3188368E+03
24 -1.121665 1.357163 2.921366 0.3188614E+03
25 -1.121665 1.357163 -2.921366 0.3188614E+03
26 -1.125668 -1.296114 2.890452 0.3188368E+03
27 1.134446 2.914207 -1.306924 0.3188714E+03
28 1.363659 -3.133700 1.516102 0.3193164E+03
29 3.445022 0.107072 2.148695 0.3190207E+03
30 -3.475908 -2.212241 0.000000 0.3188988E+03
31 3.445022 0.107072 -2.148695 0.3190207E+03
32 -3.433462 2.271978 0.000000 0.3189216E+03
33 1.499789 1.395825 3.478208 0.3189220E+03
34 1.556877 -1.294614 -3.523804 0.3189224E+03
35 -1.486478 3.526098 1.352296 0.3189446E+03
36 -1.799649 -3.691001 -1.676721 0.3192418E+03
37 -1.799649 -3.691001 1.676721 0.3192418E+03
38 -1.486478 3.526098 -1.352296 0.3189446E+03
39 1.556877 -1.294614 3.523804 0.3189224E+03
40 1.499789 1.395825 -3.478208 0.3189220E+03
41 -0.218172 0.008897 5.238383 0.3192532E+03
42 3.880123 -2.650599 -2.511967 0.3191940E+03
43 -0.218172 0.008897 -5.238383 0.3192532E+03
44 0.252534 5.288480 0.000000 0.3192272E+03
45 3.880123 -2.650599 2.511967 0.3191940E+03
46 3.726649 2.874205 -2.512709 0.3192400E+03
47 -3.728892 2.521206 -2.802851 0.3192205E+03
48 -3.825736 -2.243530 2.775481 0.3191919E+03
49 -3.825736 -2.243530 -2.775481 0.3191919E+03
50 -3.728892 2.521206 2.802851 0.3192205E+03
51 3.726649 2.874205 2.512709 0.3192400E+03

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
52 -1.731295 0.025146 -0.707307 0.9771573E-02 0.3951089E-01 0.1226619E-02 0.7789397E+00 -0.1430253E+01 0.7867506E-02 -0.5857290E-02 0.2010216E-02
53 2.017880 0.018120 -2.804257 0.1225373E-01 0.5596920E-01 0.1721823E-02 0.8018831E+00 -0.1076559E+01 0.1119823E-01 -0.8404163E-02 0.2794069E-02
54 2.017880 0.018120 2.804257 0.1225373E-01 0.5596920E-01 0.1721823E-02 0.8018831E+00 -0.1076559E+01 0.1119823E-01 -0.8404163E-02 0.2794069E-02
55 -1.731295 0.025146 0.707307 0.9771573E-02 0.3951089E-01 0.1226619E-02 0.7789397E+00 -0.1430253E+01 0.7867506E-02 -0.5857290E-02 0.2010216E-02
56 -1.268391 2.376789 -0.705381 0.2784414E-01 0.1068290E+00 0.1557424E-01 0.1649986E+01 -0.3843569E+01 0.2514927E-01 -0.2359129E-01 0.1557986E-02
57 -1.268391 2.376789 0.705381 0.2784414E-01 0.1068290E+00 0.1557424E-01 0.1649986E+01 -0.3843569E+01 0.2514927E-01 -0.2359129E-01 0.1557986E-02
58 0.514887 1.492261 0.848658 0.8157996E-02 0.3262689E-01 0.8087820E-03 0.6982483E+00 -0.1394558E+01 0.6387052E-02 -0.4617381E-02 0.1769671E-02
59 0.514887 1.492261 -0.848658 0.8157996E-02 0.3262689E-01 0.8087820E-03 0.6982483E+00 -0.1394558E+01 0.6387052E-02 -0.4617381E-02 0.1769671E-02
60 -1.744728 0.012432 -2.425699 0.1147874E-01 0.5581240E-01 0.2130754E-02 0.7211733E+00 -0.1289886E+01 0.1097917E-01 -0.8005235E-02 0.2973933E-02
62 -1.744728 0.012432 2.425699 0.1147874E-01 0.5581240E-01 0.2130754E-02 0.7211733E+00 -0.1289886E+01 0.1097917E-01 -0.8005235E-02 0.2973933E-02
63 -0.580827 -0.847350 1.494189 0.9754717E-02 0.3978444E-01 0.1235386E-02 0.7713609E+00 -0.1423361E+01 0.7909414E-02 -0.5872717E-02 0.2036697E-02
64 -0.580827 -0.847350 -1.494189 0.9754717E-02 0.3978444E-01 0.1235386E-02 0.7713609E+00 -0.1423361E+01 0.7909414E-02 -0.5872717E-02 0.2036697E-02
66 -0.525933 0.793912 -1.540625 0.8923515E-02 0.3543307E-01 0.9480263E-03 0.7466165E+00 -0.1387991E+01 0.7007800E-02 -0.5157332E-02 0.1850468E-02
67 -0.525933 0.793912 1.540625 0.8923515E-02 0.3543307E-01 0.9480263E-03 0.7466165E+00 -0.1387991E+01 0.7007800E-02 -0.5157332E-02 0.1850468E-02
71 1.696100 0.727491 0.000000 0.6980687E-02 0.2714586E-01 0.5535321E-03 0.6472517E+00 -0.1382286E+01 0.5256401E-02 -0.3726338E-02 0.1530063E-02
72 0.203249 1.958414 2.214381 0.6233499E-02 0.2622249E-01 0.7459751E-03 0.5548289E+00 -0.2317751E+01 0.4976624E-02 -0.3397624E-02 0.1579000E-02
73 0.203249 1.958414 -2.214381 0.6233499E-02 0.2622249E-01 0.7459751E-03 0.5548289E+00 -0.2317751E+01 0.4976624E-02 -0.3397624E-02 0.1579000E-02
74 -0.208262 2.241572 -1.921514 0.6200188E-02 0.2617292E-01 0.7161984E-03 0.5509375E+00 -0.2100326E+01 0.4962973E-02 -0.3382714E-02 0.1580258E-02
77 -0.208262 2.241572 1.921514 0.6200188E-02 0.2617292E-01 0.7161984E-03 0.5509375E+00 -0.2100326E+01 0.4962973E-02 -0.3382714E-02 0.1580258E-02
79 -0.240670 -2.592085 -1.898832 0.3411736E-02 0.1348145E-01 0.1569560E-03 0.3952168E+00 -0.1523510E+01 0.2468913E-02 -0.1567463E-02 0.9014505E-03
80 -0.240670 -2.592085 1.898832 0.3411736E-02 0.1348145E-01 0.1569560E-03 0.3952168E+00 -0.1523510E+01 0.2468913E-02 -0.1567463E-02 0.9014505E-03
81 1.340189 0.737094 2.276007 0.2568956E-01 0.9396849E-01 0.1134315E-01 0.1640181E+01 -0.2891163E+01 0.2208331E-01 -0.2067449E-01 0.1408817E-02
84 1.761480 2.483619 -0.000000 0.1242289E-01 0.6227553E-01 0.2577062E-02 0.7373384E+00 -0.1242667E+01 0.1229251E-01 -0.9016140E-02 0.3276372E-02
85 1.665254 -2.809351 -0.000000 0.7172026E-02 0.3193374E-01 0.1064314E-02 0.5755723E+00 -0.2005653E+01 0.6088130E-02 -0.4192826E-02 0.1895304E-02
86 2.175319 -0.158983 -1.728203 0.2442856E-01 0.9210861E-01 0.1119827E-01 0.1538660E+01 -0.3304873E+01 0.2125659E-01 -0.1948604E-01 0.1770559E-02
87 2.175319 -0.158983 1.728203 0.2442856E-01 0.9210861E-01 0.1119827E-01 0.1538660E+01 -0.3304873E+01 0.2125659E-01 -0.1948604E-01 0.1770559E-02
88 -2.263577 -1.799119 0.000000 0.3356491E-01 0.1369321E+00 0.2596507E-01 0.1757587E+01 -0.4484560E+01 0.3284995E-01 -0.3146686E-01 0.1383089E-02
89 2.984137 0.064836 -0.224159 0.5390819E-02 0.2212153E-01 0.5643377E-03 0.5162849E+00 -0.3064265E+01 0.4162796E-02 -0.2795211E-02 0.1367585E-02
90 2.984137 0.064836 0.224159 0.5390819E-02 0.2212153E-01 0.5643377E-03 0.5162849E+00 -0.3064265E+01 0.4162796E-02 -0.2795211E-02 0.1367585E-02
102 -0.266322 -2.525272 -1.212811 0.3102373E-02 0.1227737E-01 0.1123814E-03 0.3703946E+00 -0.1263023E+01 0.2235706E-02 -0.1402070E-02 0.8336360E-03
103 -0.266322 -2.525272 1.212811 0.3102373E-02 0.1227737E-01 0.1123814E-03 0.3703946E+00 -0.1263023E+01 0.2235706E-02 -0.1402070E-02 0.8336360E-03
105 -2.647303 -0.301883 0.000000 0.5581987E-02 0.2308337E-01 0.3581562E-03 0.5243590E+00 -0.1099446E+01 0.4351560E-02 -0.2932278E-02 0.1419282E-02
109 1.316063 -0.776561 -2.329994 0.2934809E-01 0.1133249E+00 0.1748788E-01 0.1697934E+01 -0.3726490E+01 0.2690491E-01 -0.2547859E-01 0.1426314E-02
110 1.316063 -0.776561 2.329994 0.2934809E-01 0.1133249E+00 0.1748788E-01 0.1697934E+01 -0.3726490E+01 0.2690491E-01 -0.2547859E-01 0.1426314E-02
114 1.340189 0.737094 -2.276007 0.2568956E-01 0.9396849E-01 0.1134315E-01 0.1640181E+01 -0.2891163E+01 0.2208331E-01 -0.2067449E-01 0.1408817E-02
125 -2.186210 1.765661 -0.000000 0.2777684E-01 0.1037382E+00 0.1464133E-01 0.1692307E+01 -0.3678506E+01 0.2460458E-01 -0.2327460E-01 0.1329980E-02
137 1.650317 -0.754671 0.000000 0.8990033E-02 0.3716704E-01 0.1025725E-02 0.7206495E+00 -0.1371305E+01 0.7310523E-02 -0.5329287E-02 0.1981236E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
61 -2.370658 0.014399 0.000000 0.5432473E-02 0.2271890E-01 0.2501911E-03 0.5092001E+00 -0.5999755E+00 0.4268502E-02 -0.2857280E-02 0.1411222E-02
69 -1.139311 0.003140 1.546921 0.5256214E-02 0.2086110E-01 0.1523757E-03 0.5248851E+00 -0.2547066E+00 0.3933087E-02 -0.2650899E-02 0.1282188E-02
70 -1.139311 0.003140 -1.546921 0.5256214E-02 0.2086110E-01 0.1523757E-03 0.5248851E+00 -0.2547066E+00 0.3933087E-02 -0.2650899E-02 0.1282188E-02
75 0.031897 1.573344 -1.599181 0.4939848E-02 0.2054955E-01 0.1770859E-03 0.4804705E+00 -0.2788056E+00 0.3836320E-02 -0.2535251E-02 0.1301069E-02
76 0.031897 1.573344 1.599181 0.4939848E-02 0.2054955E-01 0.1770859E-03 0.4804705E+00 -0.2788056E+00 0.3836320E-02 -0.2535251E-02 0.1301069E-02
83 1.116431 1.467623 -0.000000 0.4427658E-02 0.1747840E-01 0.1089558E-03 0.4706900E+00 -0.1059338E+00 0.3255854E-02 -0.2142109E-02 0.1113745E-02
92 2.298287 0.070005 -0.000000 0.4340726E-02 0.1806594E-01 0.1409021E-03 0.4405784E+00 -0.2605549E+00 0.3342635E-02 -0.2168784E-02 0.1173851E-02
112 1.964055 0.013059 2.722795 0.1224249E-01 0.5537851E-01 0.1465480E-02 0.8091981E+00 -0.9038856E+00 0.1109693E-01 -0.8349224E-02 0.2747701E-02
113 1.964055 0.013059 -2.722795 0.1224249E-01 0.5537851E-01 0.1465480E-02 0.8091981E+00 -0.9038856E+00 0.1109693E-01 -0.8349224E-02 0.2747701E-02
120 -0.224321 -2.324060 -1.417040 0.3063714E-02 0.1219736E-01 0.9586231E-04 0.3651134E+00 -0.6805672E+00 0.2218452E-02 -0.1387565E-02 0.8308874E-03
134 -0.224321 -2.324060 1.417040 0.3063714E-02 0.1219736E-01 0.9586230E-04 0.3651134E+00 -0.6805672E+00 0.2218452E-02 -0.1387565E-02 0.8308874E-03

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
65 0.011331 2.090143 -2.077219 0.6315025E-02 0.2558487E-01 0.9494149E-03 0.5811056E+00 0.1837621E+01 0.4883625E-02 -0.3371032E-02 0.1512593E-02
68 0.011331 2.090143 2.077219 0.6315025E-02 0.2558487E-01 0.9494149E-03 0.5811056E+00 0.1837621E+01 0.4883625E-02 -0.3371032E-02 0.1512593E-02
78 0.077313 4.498104 -0.000000 0.2309471E+00 0.8618741E+00 0.2900598E+01 0.6950621E+01 0.9864481E-03 0.3932523E+00 -0.5710362E+00 -0.1777838E+00
82 0.856142 0.739398 3.477343 0.1382518E+00 0.5451826E+00 0.1004332E+01 0.4672214E+01 0.4382648E-01 0.1969975E+00 -0.2576994E+00 -0.6070185E-01
91 3.026779 0.846088 -2.016520 0.1826832E+00 0.7128028E+00 0.1822463E+01 0.5686019E+01 0.5038823E-01 0.2876759E+00 -0.3971511E+00 -0.1094752E+00
93 3.026779 0.846088 2.016520 0.1826832E+00 0.7128028E+00 0.1822463E+01 0.5686019E+01 0.5038823E-01 0.2876759E+00 -0.3971511E+00 -0.1094752E+00
94 2.969661 -0.800304 -1.994603 0.7996652E-01 0.3216374E+00 0.3022467E+00 0.3179999E+01 0.4827072E-02 0.9622317E-01 -0.1120370E+00 -0.1581383E-01
95 2.969661 -0.800304 1.994603 0.7996652E-01 0.3216374E+00 0.3022467E+00 0.3179999E+01 0.4827072E-02 0.9622317E-01 -0.1120370E+00 -0.1581383E-01
96 -2.742053 -0.933160 1.618664 0.7002339E-01 0.2908325E+00 0.2344925E+00 0.2818656E+01 0.5652095E-02 0.8262862E-01 -0.9254911E-01 -0.9920490E-02
97 -2.742053 -0.933160 -1.618664 0.7002339E-01 0.2908325E+00 0.2344925E+00 0.2818656E+01 0.5652095E-02 0.8262862E-01 -0.9254911E-01 -0.9920490E-02
98 -1.753696 -1.668309 0.811448 0.6665386E-01 0.2590320E+00 0.1913868E+00 0.2914978E+01 0.2590596E-01 0.7463336E-01 -0.8450872E-01 -0.9875356E-02
99 -1.750097 -1.644386 2.302389 0.1292235E+00 0.5423449E+00 0.9324320E+00 0.4196691E+01 0.1052805E-01 0.1852264E+00 -0.2348666E+00 -0.4964017E-01
100 -1.750097 -1.644386 -2.302389 0.1292235E+00 0.5423449E+00 0.9324320E+00 0.4196691E+01 0.1052805E-01 0.1852264E+00 -0.2348666E+00 -0.4964017E-01
101 -1.753696 -1.668309 -0.811448 0.6665386E-01 0.2590320E+00 0.1913868E+00 0.2914978E+01 0.2590596E-01 0.7463336E-01 -0.8450872E-01 -0.9875356E-02
104 1.716513 0.799416 -1.585117 0.3793319E-01 0.1391152E+00 0.4603262E-01 0.2121311E+01 0.3407050E-01 0.3548197E-01 -0.3618514E-01 -0.7031724E-03
106 -0.540232 0.715218 3.185466 0.1425730E+00 0.5978896E+00 0.1139899E+01 0.4484570E+01 0.1234801E-01 0.2113682E+00 -0.2732640E+00 -0.6189578E-01
107 -0.540232 0.715218 -3.185466 0.1425730E+00 0.5978896E+00 0.1139899E+01 0.4484570E+01 0.1234801E-01 0.2113682E+00 -0.2732640E+00 -0.6189578E-01
108 -0.438985 0.511640 -0.000000 0.1340017E+00 0.6854384E+00 0.1455263E+01 0.3527730E+01 0.5322113E-02 0.2149915E+00 -0.2586233E+00 -0.4363186E-01
111 0.545395 3.208044 -0.687362 0.1436491E+00 0.6011123E+00 0.1161267E+01 0.4516782E+01 0.1345823E-01 0.2133143E+00 -0.2763505E+00 -0.6303619E-01
115 1.716513 0.799416 1.585117 0.3793319E-01 0.1391152E+00 0.4603262E-01 0.2121310E+01 0.3407050E-01 0.3548197E-01 -0.3618514E-01 -0.7031721E-03
116 1.873578 -2.528347 -1.665437 0.2350974E+00 0.9054525E+00 0.3092790E+01 0.6815438E+01 0.1214970E-01 0.4080360E+00 -0.5897089E+00 -0.1816729E+00
117 1.873578 -2.528347 1.665437 0.2350974E+00 0.9054525E+00 0.3092790E+01 0.6815438E+01 0.1214970E-01 0.4080360E+00 -0.5897089E+00 -0.1816729E+00
118 2.811985 1.707767 -0.875564 0.1406648E+00 0.5897123E+00 0.1111576E+01 0.4445785E+01 0.1439494E-01 0.2075243E+00 -0.2676206E+00 -0.6009624E-01
119 2.811985 1.707767 0.875564 0.1406648E+00 0.5897123E+00 0.1111576E+01 0.4445785E+01 0.1439494E-01 0.2075243E+00 -0.2676206E+00 -0.6009624E-01
121 3.196535 2.340526 -2.221178 0.2336288E+00 0.8542377E+00 0.2928221E+01 0.7148996E+01 0.7168670E-02 0.3968289E+00 -0.5800983E+00 -0.1832694E+00
122 3.196535 2.340526 2.221178 0.2336288E+00 0.8542377E+00 0.2928221E+01 0.7148996E+01 0.7168670E-02 0.3968289E+00 -0.5800983E+00 -0.1832694E+00
123 -2.983963 -2.133832 0.771503 0.1402311E+00 0.5329310E+00 0.1014558E+01 0.4894211E+01 0.5126943E-01 0.1975000E+00 -0.2617673E+00 -0.6426729E-01
124 -1.976390 2.718221 -1.500415 0.1167742E+00 0.4648923E+00 0.6954174E+00 0.4135289E+01 0.2145117E-01 0.1575847E+00 -0.1989464E+00 -0.4136165E-01
126 -1.976390 2.718221 1.500415 0.1167742E+00 0.4648923E+00 0.6954174E+00 0.4135289E+01 0.2145117E-01 0.1575847E+00 -0.1989464E+00 -0.4136165E-01
127 -0.850767 3.529424 -0.717333 0.1528025E+00 0.5975441E+00 0.1241777E+01 0.5036483E+01 0.4572718E-01 0.2249874E+00 -0.3005887E+00 -0.7560134E-01
128 -0.850767 3.529424 0.717333 0.1528025E+00 0.5975441E+00 0.1241777E+01 0.5036483E+01 0.4572718E-01 0.2249874E+00 -0.3005887E+00 -0.7560134E-01
129 0.331440 -0.078283 0.552597 0.1355009E+00 0.6964455E+00 0.1503369E+01 0.3536956E+01 0.4534155E-02 0.2187116E+00 -0.2633119E+00 -0.4460025E-01
130 0.331440 -0.078283 -0.552597 0.1355009E+00 0.6964455E+00 0.1503369E+01 0.3536956E+01 0.4534155E-02 0.2187116E+00 -0.2633119E+00 -0.4460025E-01
131 -0.058796 0.006682 4.446285 0.2328342E+00 0.8799650E+00 0.2980896E+01 0.6900688E+01 0.1444023E-02 0.3996760E+00 -0.5793608E+00 -0.1796848E+00
132 0.514003 -0.039191 -2.379577 0.5781422E-01 0.2217409E+00 0.1338182E+00 0.2686324E+01 0.8736597E-02 0.6177632E-01 -0.6811741E-01 -0.6341088E-02
133 0.514003 -0.039191 2.379577 0.5781422E-01 0.2217409E+00 0.1338182E+00 0.2686324E+01 0.8736597E-02 0.6177632E-01 -0.6811741E-01 -0.6341088E-02
135 1.981341 -1.526285 -2.720675 0.1280429E+00 0.4922633E+00 0.8380209E+00 0.4553459E+01 0.2946852E-01 0.1754398E+00 -0.2278137E+00 -0.5237394E-01
136 1.665920 -0.932492 -1.561225 0.4978770E-01 0.1856215E+00 0.9199145E-01 0.2501430E+01 0.1231434E-01 0.5028354E-01 -0.5416172E-01 -0.3878174E-02
138 1.665920 -0.932492 1.561225 0.4978770E-01 0.1856215E+00 0.9199145E-01 0.2501430E+01 0.1231434E-01 0.5028354E-01 -0.5416172E-01 -0.3878174E-02
139 1.981341 -1.526285 2.720675 0.1280429E+00 0.4922633E+00 0.8380209E+00 0.4553459E+01 0.2946852E-01 0.1754398E+00 -0.2278137E+00 -0.5237394E-01
140 2.984753 0.067088 0.000000 0.5421003E-02 0.2178370E-01 0.6591476E-03 0.5291931E+00 0.3500994E+01 0.4110941E-02 -0.2775957E-02 0.1334984E-02
141 3.232961 -2.266317 -2.202964 0.2256544E+00 0.8388809E+00 0.2754761E+01 0.6870460E+01 0.2084396E-01 0.3799592E+00 -0.5501982E+00 -0.1702390E+00
142 3.232961 -2.266317 2.202964 0.2256544E+00 0.8388809E+00 0.2754761E+01 0.6870460E+01 0.2084396E-01 0.3799592E+00 -0.5501982E+00 -0.1702390E+00
143 -3.198153 -2.157511 -2.261062 0.2234907E+00 0.8455579E+00 0.2735492E+01 0.6707625E+01 0.2535503E-01 0.3772465E+00 -0.5431036E+00 -0.1658571E+00
144 -2.983963 -2.133832 -0.771503 0.1402311E+00 0.5329310E+00 0.1014558E+01 0.4894211E+01 0.5126943E-01 0.1975000E+00 -0.2617673E+00 -0.6426729E-01
145 -3.198153 -2.157511 2.261062 0.2234907E+00 0.8455579E+00 0.2735492E+01 0.6707625E+01 0.2535503E-01 0.3772465E+00 -0.5431036E+00 -0.1658571E+00
146 -1.785667 1.572608 -2.334247 0.1386440E+00 0.5755311E+00 0.1070849E+01 0.4446785E+01 0.9257415E-02 0.2025578E+00 -0.2612328E+00 -0.5867502E-01
147 -1.785667 1.572608 2.334247 0.1386440E+00 0.5755311E+00 0.1070849E+01 0.4446785E+01 0.9257415E-02 0.2025578E+00 -0.2612328E+00 -0.5867502E-01
148 -1.722298 1.566222 -0.826164 0.5150322E-01 0.1950669E+00 0.1001401E+00 0.2518567E+01 0.1617210E-01 0.5298154E-01 -0.5719634E-01 -0.4214800E-02
149 -1.722298 1.566222 0.826164 0.5150322E-01 0.1950669E+00 0.1001401E+00 0.2518567E+01 0.1617210E-01 0.5298154E-01 -0.5719634E-01 -0.4214800E-02
150 -0.212433 -3.372044 1.593829 0.4924294E-02 0.1896401E-01 0.6636226E-03 0.5179124E+00 0.1654857E+00 0.3569905E-02 -0.2398808E-02 0.1171097E-02
151 -0.212433 -3.372044 -1.593829 0.4924294E-02 0.1896401E-01 0.6636226E-03 0.5179124E+00 0.1654857E+00 0.3569905E-02 -0.2398808E-02 0.1171097E-02
152 0.887360 -0.683563 3.501662 0.1466523E+00 0.5807222E+00 0.1145688E+01 0.4839414E+01 0.6518443E-01 0.2138852E+00 -0.2825898E+00 -0.6870463E-01
153 0.856142 0.739398 -3.477343 0.1382518E+00 0.5451826E+00 0.1004332E+01 0.4672214E+01 0.4382648E-01 0.1969975E+00 -0.2576994E+00 -0.6070185E-01
154 0.887360 -0.683563 -3.501662 0.1466523E+00 0.5807222E+00 0.1145688E+01 0.4839414E+01 0.6518443E-01 0.2138852E+00 -0.2825898E+00 -0.6870463E-01
155 1.444315 -3.049273 -0.000000 0.7418049E-02 0.3039660E-01 0.1552924E-02 0.6396430E+00 0.6613208E+00 0.5876224E-02 -0.4153298E-02 0.1722926E-02
156 1.992114 1.535552 2.715674 0.1391101E+00 0.5447480E+00 0.1014993E+01 0.4724422E+01 0.3342711E-01 0.1980255E+00 -0.2598639E+00 -0.6183847E-01
157 1.992114 1.535552 -2.715674 0.1391101E+00 0.5447480E+00 0.1014993E+01 0.4724422E+01 0.3342711E-01 0.1980255E+00 -0.2598639E+00 -0.6183847E-01
158 -0.542352 -0.680596 -3.169438 0.1504787E+00 0.6393029E+00 0.1297807E+01 0.4588792E+01 0.2027312E-01 0.2287850E+00 -0.2977442E+00 -0.6895925E-01
159 1.805058 2.341468 -1.562598 0.1338957E+00 0.5673519E+00 0.1003120E+01 0.4256359E+01 0.8074811E-02 0.1951775E+00 -0.2485171E+00 -0.5333956E-01
160 -3.002544 2.061699 -0.785101 0.1383442E+00 0.5414192E+00 0.1002467E+01 0.4709932E+01 0.4198767E-01 0.1964885E+00 -0.2576222E+00 -0.6113372E-01
161 -3.002544 2.061699 0.785101 0.1383442E+00 0.5414192E+00 0.1002467E+01 0.4709932E+01 0.4198767E-01 0.1964885E+00 -0.2576222E+00 -0.6113372E-01
162 -0.536099 2.412669 -0.000000 0.5023131E-01 0.1928827E+00 0.9624040E-01 0.2443116E+01 0.9272236E-02 0.5178190E-01 -0.5534312E-01 -0.3561223E-02
163 -2.788645 0.891322 -1.631553 0.1948940E+00 0.7963922E+00 0.2174244E+01 0.5668703E+01 0.2356434E-01 0.3208366E+00 -0.4425752E+00 -0.1217386E+00
164 -2.788645 0.891322 1.631553 0.1948940E+00 0.7963922E+00 0.2174243E+01 0.5668703E+01 0.2356434E-01 0.3208366E+00 -0.4425752E+00 -0.1217386E+00
165 -3.185634 2.206120 -2.289610 0.2291920E+00 0.8572758E+00 0.2854510E+01 0.6899618E+01 0.8717105E-02 0.3893325E+00 -0.5643460E+00 -0.1750135E+00
166 -3.185634 2.206120 2.289610 0.2291920E+00 0.8572757E+00 0.2854509E+01 0.6899619E+01 0.8717105E-02 0.3893325E+00 -0.5643460E+00 -0.1750135E+00
167 0.545395 3.208044 0.687362 0.1436491E+00 0.6011123E+00 0.1161267E+01 0.4516782E+01 0.1345823E-01 0.2133143E+00 -0.2763505E+00 -0.6303619E-01
168 1.805058 2.341468 1.562598 0.1338957E+00 0.5673519E+00 0.1003120E+01 0.4256359E+01 0.8074811E-02 0.1951775E+00 -0.2485171E+00 -0.5333956E-01
169 2.750357 -1.682190 -0.857322 0.1416684E+00 0.5819939E+00 0.1111611E+01 0.4558442E+01 0.7257687E-02 0.2075400E+00 -0.2695816E+00 -0.6204156E-01
170 2.750357 -1.682190 0.857322 0.1416684E+00 0.5819939E+00 0.1111611E+01 0.4558442E+01 0.7257687E-02 0.2075400E+00 -0.2695816E+00 -0.6204156E-01
171 -0.509168 -0.597728 -0.000000 0.1412534E+00 0.7515803E+00 0.1701041E+01 0.3512660E+01 0.3474592E-01 0.2352653E+00 -0.2826355E+00 -0.4737022E-01
172 -0.542352 -0.680596 3.169438 0.1504787E+00 0.6393029E+00 0.1297807E+01 0.4588792E+01 0.2027312E-01 0.2287850E+00 -0.2977442E+00 -0.6895925E-01
173 -2.103112 -2.940727 -1.669932 0.2304713E+00 0.8833173E+00 0.2945228E+01 0.6758618E+01 0.1128217E-01 0.3959697E+00 -0.5711101E+00 -0.1751404E+00
174 -2.103112 -2.940727 1.669932 0.2304713E+00 0.8833173E+00 0.2945228E+01 0.6758618E+01 0.1128217E-01 0.3959697E+00 -0.5711101E+00 -0.1751404E+00
175 -0.058796 0.006682 -4.446285 0.2328342E+00 0.8799650E+00 0.2980896E+01 0.6900688E+01 0.1444023E-02 0.3996760E+00 -0.5793608E+00 -0.1796848E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 133 1 13 2.323037 2.323706 27
2 106 1 24 1.933715 1.934133 23
3 172 1 26 1.910250 1.910613 23
4 82 1 33 1.956487 1.956997 23
5 152 1 39 1.933527 1.934070 27
6 131 1 41 1.754353 1.754363 21
7 129 2 13 1.663987 1.664004 21
8 171 2 14 1.644796 1.644851 20
9 130 2 15 1.663987 1.664004 21
10 108 2 16 1.668336 1.668339 21
11 132 3 15 2.323037 2.323706 27
12 158 3 23 1.910250 1.910615 23
13 107 3 25 1.933715 1.934134 23
14 154 3 34 1.933527 1.934070 27
15 153 3 40 1.956487 1.957030 27
16 175 3 43 1.754353 1.754364 21
17 162 4 16 2.379334 2.380068 27
18 167 4 22 1.931142 1.931502 23
19 111 4 27 1.931142 1.931503 23
20 128 4 35 1.918841 1.919319 24
21 127 4 38 1.918841 1.919319 24
22 78 4 44 1.757658 1.757673 28
23 138 5 13 2.385005 2.385753 32
24 170 5 18 1.935978 1.936352 23
25 117 5 28 1.751160 1.751187 24
26 95 5 29 2.178802 2.179248 25
27 139 5 39 1.988715 1.989231 26
28 142 5 45 1.766923 1.766940 23
29 104 6 15 2.505633 2.506173 29
30 118 6 20 1.937611 1.938002 23
31 159 6 27 1.958523 1.958926 23
32 91 6 31 1.848803 1.849177 23
33 157 6 40 1.954080 1.954560 23
34 121 6 46 1.753626 1.753637 21
35 148 7 16 2.372604 2.373150 27
36 163 7 19 1.815800 1.816158 22
37 146 7 25 1.944857 1.945147 23
38 160 7 32 1.956864 1.957354 25
39 124 7 38 2.025594 2.026066 24
40 165 7 47 1.760657 1.760671 22
41 98 8 14 2.255264 2.256197 27
42 96 8 17 2.220544 2.220732 25
43 99 8 26 1.969283 1.969674 25
44 123 8 30 1.953464 1.953997 24
45 174 8 37 1.757951 1.757963 22
46 145 8 48 1.770550 1.770570 22
47 101 9 14 2.255264 2.256195 28
48 97 9 19 2.220544 2.220911 26
49 100 9 23 1.969283 1.969674 25
50 144 9 30 1.953464 1.953968 23
51 173 9 36 1.757951 1.757964 22
52 143 9 49 1.770550 1.770571 22
53 149 10 16 2.372604 2.373151 27
54 164 10 17 1.815800 1.816160 22
55 147 10 24 1.944857 1.945185 26
56 161 10 32 1.956864 1.957354 24
57 126 10 35 2.025594 2.026066 25
58 166 10 50 1.760657 1.760672 23
59 115 11 13 2.505633 2.506171 29
60 119 11 20 1.937611 1.938002 23
61 168 11 22 1.958523 1.958924 23
62 93 11 29 1.848803 1.849177 23
63 156 11 33 1.954080 1.954595 27
64 122 11 51 1.753626 1.753636 22
65 136 12 15 2.385005 2.385697 27
66 169 12 18 1.935978 1.936353 23
67 116 12 21 1.751160 1.751189 24
68 94 12 31 2.178802 2.179250 25
69 135 12 34 1.988715 1.989230 23
70 141 12 42 1.766923 1.766941 22
71 140 18 20 3.266188 3.268540 35
72 155 21 28 3.032203 3.044827 33
73 151 21 36 3.216038 3.218250 35
74 68 22 24 3.181328 3.184168 35
75 65 25 27 3.181328 3.184168 35
76 150 28 37 3.216038 3.218250 35

Timing

Factor
Cpu 30574.26
System 247.88
Elapsed 31370.37


Report data Creative Commons License
This HTML file Creative Commons License