GENERAL INFO

Title: /SiMoW Si01Mo01W10O39-0H-iso-3265920
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114697
Program: ADF 2019
Author: Buils, Jordi
Formula: MoO39SiW10
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

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 0.68
System 0.02
Elapsed 0.75

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.56
System 0.02
Elapsed 0.61

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.42
System 0.02
Elapsed 0.47

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.20
System 0.02
Elapsed 1.27

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -373.7405 eV
Kinetic Energy 405.5255 eV
Coulomb (Steric+OrbInt) Energy -9.6671 eV
XC Energy -407.5971 eV
Solvation -76.6481 eV
Total Bonding Energy -462.1275 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000073716
Orthogonalized Fragments: 0.00045800910732
SCF: 0.00031080774993

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
2.06045445 0.74345793 -1.09903000 2.45072830

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.10252626 -1.64627073 -0.02698773 15.20067541 0.73946518 10.90185085

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.606491 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.417 41.601 226.227 317.245
Internal Energy (kcal.mol-1): 0.889 0.889 119.374 121.151
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 212.678 218.639
G (kJ.mol-1 // kcal.mol-1) -44474.9 // -10629.8

QTAIM

Geometry in the CP search

Atom x y z
W 0.125692 0.013701 3.519633
W -0.124406 3.571181 0.008076
W 2.474999 -1.822454 1.853694
W 2.556580 1.706224 -1.887252
W -2.536559 1.838639 -1.698063
W -2.448285 -2.064044 1.665144
W -2.466485 -2.056877 -1.658420
W -2.554263 1.832839 1.684012
W 2.576457 1.707046 1.870238
W 2.466010 -1.807549 -1.823352
Si -0.066401 -0.070061 -0.000762
Mo 0.118150 -0.007572 -3.547562
O 0.918035 -0.078998 1.343376
O -1.107389 -1.345041 -0.002505
O 0.939594 -0.079562 -1.322778
O -0.953304 1.345146 -0.001809
O -3.017280 0.079745 1.587339
O 3.026100 -1.569220 0.011877
O -3.009919 0.085378 -1.592690
O 3.043957 1.695199 -0.001265
O 1.337073 -3.110430 -1.513070
O 1.134397 2.916076 1.312126
O -1.133293 -1.293249 -2.899380
O -1.126174 1.356406 2.924437
O -1.122030 1.364683 -2.931438
O -1.119159 -1.297337 2.891445
O 1.130346 2.916899 -1.303762
O 1.362643 -3.134356 1.523598
O 3.447954 0.101100 2.154973
O -3.471277 -2.213154 0.002975
O 3.446265 0.103863 -2.153070
O -3.432660 2.265365 -0.003539
O 1.501315 1.397583 3.479107
O 1.560466 -1.289250 -3.525977
O -1.490293 3.523069 1.356223
O -1.799808 -3.684213 -1.689157
O -1.785774 -3.692250 1.671806
O -1.487049 3.529149 -1.347832
O 1.557032 -1.292825 3.530040
O 1.500246 1.401280 -3.486701
O -0.217473 0.013952 5.240735
O 3.863332 -2.651851 -2.502851
O -0.223133 0.003682 -5.259744
O 0.250547 5.288925 0.009763
O 3.878453 -2.658470 2.527360
O 3.711970 2.868576 -2.514650
O -3.722210 2.524304 -2.805647
O -3.813644 -2.251961 2.776772
O -3.833392 -2.235593 -2.770059
O -3.737684 2.514807 2.795390
O 3.730932 2.866300 2.503202

Total CPs

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

CP type: (3,-3) Atom

CP # x y z rho
1 0.125692 0.013701 3.519633 0.4361414E+07
2 -0.124406 3.571181 0.008076 0.4361415E+07
3 2.474999 -1.822454 1.853694 0.4361415E+07
4 2.556580 1.706224 -1.887252 0.4361415E+07
5 -2.536559 1.838639 -1.698063 0.4361414E+07
6 -2.448285 -2.064044 1.665144 0.4361415E+07
7 -2.466485 -2.056877 -1.658420 0.4361415E+07
8 -2.554263 1.832839 1.684012 0.4361414E+07
9 2.576457 1.707046 1.870238 0.4361415E+07
10 2.466010 -1.807549 -1.823352 0.4361415E+07
11 -0.066401 -0.070061 -0.000762 0.1943329E+04
12 0.118150 -0.007572 -3.547562 0.1240650E+06
13 0.918035 -0.078998 1.343376 0.3186812E+03
14 -1.107389 -1.345041 -0.002505 0.3186369E+03
15 0.939594 -0.079562 -1.322778 0.3186856E+03
16 -0.953304 1.345146 -0.001809 0.3186701E+03
17 -3.017280 0.079745 1.587339 0.3190327E+03
18 3.026100 -1.569220 0.011877 0.3188183E+03
19 -3.009919 0.085378 -1.592690 0.3190307E+03
20 3.043957 1.695199 -0.001265 0.3188463E+03
21 1.337073 -3.110430 -1.513070 0.3193211E+03
22 1.134397 2.916076 1.312126 0.3188726E+03
23 -1.133293 -1.293249 -2.899380 0.3189206E+03
24 -1.126174 1.356406 2.924437 0.3188622E+03
25 -1.122030 1.364683 -2.931438 0.3189315E+03
26 -1.119159 -1.297337 2.891445 0.3188355E+03
27 1.130346 2.916899 -1.303762 0.3188732E+03
28 1.362643 -3.134356 1.523598 0.3193155E+03
29 3.447954 0.101100 2.154973 0.3190193E+03
30 -3.471277 -2.213154 0.002975 0.3188997E+03
31 3.446265 0.103863 -2.153070 0.3190225E+03
32 -3.432660 2.265365 -0.003539 0.3189225E+03
33 1.501315 1.397583 3.479107 0.3189229E+03
34 1.560466 -1.289250 -3.525977 0.3189993E+03
35 -1.490293 3.523069 1.356223 0.3189438E+03
36 -1.799808 -3.684213 -1.689157 0.3192425E+03
37 -1.785774 -3.692250 1.671806 0.3192417E+03
38 -1.487049 3.529149 -1.347832 0.3189431E+03
39 1.557032 -1.292825 3.530040 0.3189197E+03
40 1.500246 1.401280 -3.486701 0.3189846E+03
41 -0.217473 0.013952 5.240735 0.3192513E+03
42 3.863332 -2.651851 -2.502851 0.3191928E+03
43 -0.223133 0.003682 -5.259744 0.3193830E+03
44 0.250547 5.288925 0.009763 0.3192256E+03
45 3.878453 -2.658470 2.527360 0.3191935E+03
46 3.711970 2.868576 -2.514650 0.3192383E+03
47 -3.722210 2.524304 -2.805647 0.3192190E+03
48 -3.813644 -2.251961 2.776772 0.3191913E+03
49 -3.833392 -2.235593 -2.770059 0.3191929E+03
50 -3.737684 2.514807 2.795390 0.3192195E+03
51 3.730932 2.866300 2.503202 0.3192380E+03

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
52 1.111521 1.476525 0.005997 0.4495530E-02 0.1778922E-01 0.1124159E-03 0.4743414E+00 -0.7579655E-01 0.3316461E-02 -0.2185616E-02 0.1130845E-02
57 -1.114751 0.007801 -1.561791 0.5145516E-02 0.2030636E-01 0.1451501E-03 0.5204302E+00 -0.2554785E+00 0.3824729E-02 -0.2572868E-02 0.1251862E-02
60 -1.134532 0.004879 1.546463 0.5230989E-02 0.2078826E-01 0.1512428E-03 0.5225179E+00 -0.2508100E+00 0.3917304E-02 -0.2637542E-02 0.1279762E-02
74 0.027515 1.577726 1.602414 0.4932649E-02 0.2053861E-01 0.1770940E-03 0.4795595E+00 -0.2707667E+00 0.3833496E-02 -0.2532341E-02 0.1301155E-02
75 -0.212520 -2.305803 1.413760 0.3099406E-02 0.1234969E-01 0.9832481E-04 0.3676385E+00 -0.7080994E+00 0.2247458E-02 -0.1407493E-02 0.8399652E-03
81 0.041757 1.560783 -1.616099 0.4859218E-02 0.2016324E-01 0.1704337E-03 0.4764274E+00 -0.3172353E+00 0.3760804E-02 -0.2480797E-02 0.1280007E-02
98 2.311796 0.059772 0.024272 0.4427442E-02 0.1847127E-01 0.1496461E-03 0.4453533E+00 -0.2583895E+00 0.3421305E-02 -0.2224792E-02 0.1196512E-02
104 1.947100 0.017108 -2.727634 0.1209778E-01 0.5451913E-01 0.1389276E-02 0.8058249E+00 -0.8741159E+00 0.1091706E-01 -0.8204333E-02 0.2712724E-02
110 -0.237212 -2.295149 -1.441654 0.3199956E-02 0.1274282E-01 0.1037718E-03 0.3757688E+00 -0.6957850E+00 0.2323319E-02 -0.1460932E-02 0.8623872E-03
125 -2.365389 0.018207 -0.001458 0.5412003E-02 0.2264248E-01 0.2489386E-03 0.5077141E+00 -0.5859271E+00 0.4252743E-02 -0.2844866E-02 0.1407877E-02
142 1.972292 0.013817 2.737436 0.1227090E-01 0.5558112E-01 0.1500277E-02 0.8093692E+00 -0.9272498E+00 0.1113792E-01 -0.8380564E-02 0.2757358E-02

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
53 -0.255759 -2.574390 -1.904820 0.3545196E-02 0.1398442E-01 0.1691643E-03 0.4061648E+00 -0.1525685E+01 0.2567403E-02 -0.1638700E-02 0.9287028E-03
56 -1.734869 0.019297 -2.441621 0.1144022E-01 0.5573446E-01 0.2119712E-02 0.7181468E+00 -0.1287071E+01 0.1095681E-01 -0.7979999E-02 0.2976808E-02
58 -1.722227 0.027834 -0.708775 0.9770839E-02 0.3963154E-01 0.1230445E-02 0.7764713E+00 -0.1426986E+01 0.7887454E-02 -0.5867024E-02 0.2020430E-02
59 -1.725540 0.027314 0.705727 0.9731196E-02 0.3935026E-01 0.1213800E-02 0.7767404E+00 -0.1427691E+01 0.7831916E-02 -0.5826267E-02 0.2005649E-02
61 -1.742080 0.010407 2.427060 0.1147895E-01 0.5584600E-01 0.2130487E-02 0.7207615E+00 -0.1288370E+01 0.1098482E-01 -0.8008137E-02 0.2976682E-02
64 -1.262466 2.380700 -0.703187 0.2794556E-01 0.1072405E+00 0.1570369E-01 0.1653645E+01 -0.3853691E+01 0.2526249E-01 -0.2371485E-01 0.1547638E-02
68 -0.565285 -0.837812 -1.508978 0.9400680E-02 0.3796583E-01 0.1138210E-02 0.7600096E+00 -0.1435988E+01 0.7529904E-02 -0.5568352E-02 0.1961553E-02
70 -0.575770 -0.847234 1.493891 0.9728076E-02 0.3973622E-01 0.1228410E-02 0.7687850E+00 -0.1419896E+01 0.7895562E-02 -0.5857069E-02 0.2038493E-02
73 1.650721 -2.803974 0.006438 0.7127703E-02 0.3165540E-01 0.1054068E-02 0.5746649E+00 -0.2039063E+01 0.6033869E-02 -0.4153887E-02 0.1879981E-02
76 -0.235141 -2.589481 1.904996 0.3482675E-02 0.1378186E-01 0.1647639E-03 0.4000923E+00 -0.1532332E+01 0.2526728E-02 -0.1607990E-02 0.9187380E-03
77 -0.287953 -2.527730 -1.212418 0.3258289E-02 0.1292264E-01 0.1245372E-03 0.3818662E+00 -0.1280037E+01 0.2359386E-02 -0.1488113E-02 0.8712732E-03
78 -0.257748 -2.515187 1.208685 0.3139842E-02 0.1243581E-01 0.1157521E-03 0.3730659E+00 -0.1266003E+01 0.2265942E-02 -0.1422932E-02 0.8430101E-03
79 1.698564 0.723434 0.017278 0.7256535E-02 0.2837894E-01 0.6054562E-03 0.6604387E+00 -0.1383343E+01 0.5510762E-02 -0.3926790E-02 0.1583972E-02
80 -0.201710 2.239233 -1.929826 0.6181719E-02 0.2597151E-01 0.7238989E-03 0.5524564E+00 -0.2273388E+01 0.4926424E-02 -0.3359970E-02 0.1566454E-02
82 -0.507473 0.788972 -1.557899 0.8577250E-02 0.3377003E-01 0.8701626E-03 0.7333791E+00 -0.1398350E+01 0.6660264E-02 -0.4878022E-02 0.1782243E-02
83 0.521034 1.493164 -0.842751 0.8239754E-02 0.3295736E-01 0.8239528E-03 0.7028315E+00 -0.1393128E+01 0.6458037E-02 -0.4676735E-02 0.1781302E-02
84 0.516567 1.494802 0.850303 0.8195060E-02 0.3278881E-01 0.8147131E-03 0.7000692E+00 -0.1391902E+01 0.6421237E-02 -0.4645271E-02 0.1775966E-02
85 0.197503 1.960960 2.214313 0.6212305E-02 0.2608448E-01 0.7434848E-03 0.5546073E+00 -0.2378798E+01 0.4950191E-02 -0.3379261E-02 0.1570930E-02
86 2.014163 0.017998 2.800925 0.1227623E-01 0.5602235E-01 0.1699870E-02 0.8035757E+00 -0.1060915E+01 0.1121282E-01 -0.8420045E-02 0.2792771E-02
87 1.238164 0.669310 -2.363914 0.2504900E-01 0.9363634E-01 0.1204470E-01 0.1578166E+01 -0.4002080E+01 0.2176329E-01 -0.2011750E-01 0.1645792E-02
88 2.016812 0.023426 -2.828600 0.1212003E-01 0.5528592E-01 0.1707234E-02 0.7970857E+00 -0.1094432E+01 0.1105047E-01 -0.8279461E-02 0.2771009E-02
90 0.215848 1.955004 -2.237035 0.6124074E-02 0.2588095E-01 0.6978270E-03 0.5458000E+00 -0.2056474E+01 0.4902068E-02 -0.3333898E-02 0.1568170E-02
92 -0.207102 2.239379 1.927887 0.6177247E-02 0.2604229E-01 0.7131465E-03 0.5502909E+00 -0.2134105E+01 0.4937499E-02 -0.3364427E-02 0.1573073E-02
93 1.340970 0.739664 2.281775 0.2605486E-01 0.9551598E-01 0.1172564E-01 0.1652031E+01 -0.2888024E+01 0.2249414E-01 -0.2110928E-01 0.1384857E-02
95 2.980666 0.057440 0.227262 0.5420265E-02 0.2223641E-01 0.5726255E-03 0.5183019E+00 -0.3160861E+01 0.4186283E-02 -0.2813465E-02 0.1372818E-02
97 2.976546 0.056985 -0.235504 0.5404305E-02 0.2220982E-01 0.5547956E-03 0.5163783E+00 -0.2746268E+01 0.4179497E-02 -0.2806540E-02 0.1372957E-02
105 -2.646683 -0.301930 -0.001782 0.5567754E-02 0.2300730E-01 0.3593625E-03 0.5238587E+00 -0.1102897E+01 0.4336741E-02 -0.2921657E-02 0.1415085E-02
106 -2.182658 1.764380 -0.009523 0.2771759E-01 0.1034534E+00 0.1455753E-01 0.1690937E+01 -0.3672012E+01 0.2453111E-01 -0.2319888E-01 0.1332232E-02
109 -0.526765 0.798795 1.540928 0.8876522E-02 0.3527412E-01 0.9373471E-03 0.7434099E+00 -0.1385645E+01 0.6971651E-02 -0.5124771E-02 0.1846880E-02
117 1.321279 -0.776490 2.333401 0.2932630E-01 0.1130394E+00 0.1737317E-01 0.1700116E+01 -0.3687665E+01 0.2684741E-01 -0.2543497E-01 0.1412445E-02
126 1.209674 -0.682348 -2.413036 0.2846638E-01 0.1126442E+00 0.1813754E-01 0.1623522E+01 -0.5826686E+01 0.2639405E-01 -0.2462704E-01 0.1767003E-02
130 1.659535 -0.755532 0.021802 0.9090717E-02 0.3754448E-01 0.1046387E-02 0.7267705E+00 -0.1371059E+01 0.7394339E-02 -0.5402558E-02 0.1991781E-02
132 -1.271618 2.373550 0.708520 0.2785053E-01 0.1066422E+00 0.1548306E-01 0.1653509E+01 -0.3782382E+01 0.2512093E-01 -0.2358133E-01 0.1539606E-02
139 2.187030 -0.153928 -1.723630 0.2532234E-01 0.9598403E-01 0.1214419E-01 0.1567667E+01 -0.3266426E+01 0.2226697E-01 -0.2053792E-01 0.1729043E-02
141 2.177634 -0.173501 1.735369 0.2445860E-01 0.9171076E-01 0.1098054E-01 0.1548503E+01 -0.3136637E+01 0.2120239E-01 -0.1947710E-01 0.1725296E-02
145 -2.257468 -1.798190 0.008804 0.3340707E-01 0.1359022E+00 0.2552563E-01 0.1757049E+01 -0.4405039E+01 0.3259982E-01 -0.3122409E-01 0.1375734E-02
156 1.756902 2.482135 0.001908 0.1240546E-01 0.6214165E-01 0.2566739E-02 0.7372002E+00 -0.1244165E+01 0.1226573E-01 -0.8996041E-02 0.3269686E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -2.733708 -0.936732 1.619909 0.7023622E-01 0.2918571E+00 0.2362497E+00 0.2823003E+01 0.5514289E-02 0.8297259E-01 -0.9298090E-01 -0.1000831E-01
55 -2.105659 -2.934437 -1.674969 0.2299105E+00 0.8827674E+00 0.2934196E+01 0.6735425E+01 0.1060577E-01 0.3948701E+00 -0.5690484E+00 -0.1741783E+00
62 -1.713459 1.568992 -0.830805 0.5155579E-01 0.1951370E+00 0.1002979E+00 0.2521948E+01 0.1701643E-01 0.5302805E-01 -0.5727185E-01 -0.4243803E-02
63 -1.722003 1.566173 0.822479 0.5119178E-01 0.1935085E+00 0.9845989E-01 0.2513315E+01 0.1594930E-01 0.5251590E-01 -0.5665468E-01 -0.4138780E-02
65 0.010455 2.089571 2.081709 0.6285961E-02 0.2546215E-01 0.9366011E-03 0.5794344E+00 0.1931999E+01 0.4858427E-02 -0.3351316E-02 0.1507111E-02
66 -1.970644 2.721804 -1.501448 0.1182813E+00 0.4711852E+00 0.7159134E+00 0.4168196E+01 0.2333241E-01 0.1603639E+00 -0.2029315E+00 -0.4256758E-01
67 1.718126 0.797675 -1.580506 0.4063384E-01 0.1501452E+00 0.5504580E-01 0.2204186E+01 0.3192736E-01 0.3881370E-01 -0.4009109E-01 -0.1277397E-02
69 -0.500608 -0.595290 -0.001434 0.1408647E+00 0.7475229E+00 0.1685342E+01 0.3515541E+01 0.3457280E-01 0.2340850E+00 -0.2812892E+00 -0.4720423E-01
71 1.717810 0.798224 1.584802 0.3899933E-01 0.1433030E+00 0.4939310E-01 0.2156684E+01 0.2935484E-01 0.3676130E-01 -0.3769685E-01 -0.9355538E-03
72 -0.538245 -0.676886 3.170979 0.1490918E+00 0.6333261E+00 0.1272460E+01 0.4561162E+01 0.1956450E-01 0.2259170E+00 -0.2935024E+00 -0.6758545E-01
89 1.984077 1.534182 -2.726113 0.1439666E+00 0.5637330E+00 0.1095735E+01 0.4834029E+01 0.4000175E-01 0.2075014E+00 -0.2740696E+00 -0.6656816E-01
91 0.847182 0.730084 -3.493013 0.1248221E+00 0.4879114E+00 0.7863231E+00 0.4403092E+01 0.5072464E-01 0.1708319E+00 -0.2196859E+00 -0.4885400E-01
94 0.857748 0.744755 3.478794 0.1399874E+00 0.5515924E+00 0.1031653E+01 0.4714941E+01 0.4582577E-01 0.2002956E+00 -0.2626932E+00 -0.6239754E-01
96 1.994111 1.532862 2.712407 0.1372318E+00 0.5373695E+00 0.9851217E+00 0.4682002E+01 0.3221037E-01 0.1943935E+00 -0.2544445E+00 -0.6005108E-01
99 3.019649 0.840598 -2.022758 0.1813625E+00 0.7069289E+00 0.1794398E+01 0.5664347E+01 0.4971407E-01 0.2846670E+00 -0.3926017E+00 -0.1079347E+00
100 3.029374 0.839177 2.016879 0.1824447E+00 0.7125316E+00 0.1818987E+01 0.5675811E+01 0.5100332E-01 0.2872634E+00 -0.3963939E+00 -0.1091305E+00
101 2.971831 -0.805168 2.004823 0.8040874E-01 0.3235510E+00 0.3061556E+00 0.3190381E+01 0.4417430E-02 0.9693562E-01 -0.1129835E+00 -0.1604787E-01
102 3.180383 2.333195 -2.226594 0.2327927E+00 0.8560759E+00 0.2919769E+01 0.7091148E+01 0.6575185E-02 0.3956194E+00 -0.5772197E+00 -0.1816004E+00
103 3.199845 2.332456 2.212721 0.2332430E+00 0.8543787E+00 0.2921911E+01 0.7128157E+01 0.6785964E-02 0.3961525E+00 -0.5787103E+00 -0.1825578E+00
107 -1.779025 1.577154 -2.343401 0.1422213E+00 0.5876781E+00 0.1125901E+01 0.4543751E+01 0.1311155E-01 0.2092073E+00 -0.2714951E+00 -0.6228778E-01
108 -1.790555 1.571484 2.332651 0.1366567E+00 0.5671114E+00 0.1037154E+01 0.4405511E+01 0.8903097E-02 0.1986192E+00 -0.2554606E+00 -0.5684136E-01
111 -0.431174 0.513683 -0.001170 0.1334402E+00 0.6799265E+00 0.1435395E+01 0.3531526E+01 0.5366383E-02 0.2133702E+00 -0.2567587E+00 -0.4338854E-01
112 -0.057962 0.013580 4.448283 0.2324416E+00 0.8795773E+00 0.2972945E+01 0.6884341E+01 0.1461404E-02 0.3989008E+00 -0.5779073E+00 -0.1790065E+00
113 -0.537395 0.706318 -3.205394 0.1291746E+00 0.5393796E+00 0.9016564E+00 0.4217098E+01 0.1497384E-01 0.1846723E+00 -0.2344997E+00 -0.4982739E-01
114 -0.542483 0.719164 3.187770 0.1439880E+00 0.6040682E+00 0.1164654E+01 0.4512368E+01 0.1372501E-01 0.2142521E+00 -0.2774872E+00 -0.6323505E-01
115 0.521540 -0.042812 -2.394243 0.4913884E-01 0.1913946E+00 0.9461867E-01 0.2373513E+01 0.6050142E-02 0.5082733E-01 -0.5380601E-01 -0.2978679E-02
116 -0.206081 -3.373633 1.595182 0.5071078E-02 0.1960436E-01 0.7108548E-03 0.5261315E+00 0.1634509E+00 0.3697163E-02 -0.2493236E-02 0.1203927E-02
118 1.672846 -0.923790 -1.546324 0.5289973E-01 0.1978034E+00 0.1065755E+00 0.2596980E+01 0.1214038E-01 0.5437103E-01 -0.5929123E-01 -0.4920195E-02
119 1.433253 -3.036009 0.005499 0.7353388E-02 0.3013177E-01 0.1518794E-02 0.6359178E+00 0.6943051E+00 0.5820351E-02 -0.4107758E-02 0.1712592E-02
120 1.855494 -2.510571 -1.656870 0.2348214E+00 0.9051437E+00 0.3088292E+01 0.6804432E+01 0.1173141E-01 0.4074818E+00 -0.5886777E+00 -0.1811959E+00
121 1.873499 -2.530419 1.676146 0.2349696E+00 0.9049725E+00 0.3089128E+01 0.6812876E+01 0.1202284E-01 0.4077231E+00 -0.5892031E+00 -0.1814800E+00
122 2.980639 0.059533 0.016575 0.5446536E-02 0.2188117E-01 0.6646690E-03 0.5309781E+00 0.3300108E+01 0.4130963E-02 -0.2791633E-02 0.1339330E-02
123 2.966908 -0.796461 -1.989581 0.8110092E-01 0.3263221E+00 0.3121238E+00 0.3208803E+01 0.6935073E-02 0.9801630E-01 -0.1144521E+00 -0.1643579E-01
124 2.799028 1.698966 -0.881516 0.1370305E+00 0.5753473E+00 0.1052105E+01 0.4362261E+01 0.1300787E-01 0.2004669E+00 -0.2570969E+00 -0.5663003E-01
127 -0.544024 -0.677598 -3.189055 0.1422898E+00 0.6058649E+00 0.1133341E+01 0.4410899E+01 0.3038183E-01 0.2123278E+00 -0.2731895E+00 -0.6086163E-01
128 1.981614 -1.527101 2.731281 0.1298144E+00 0.4988140E+00 0.8634767E+00 0.4597755E+01 0.2984865E-01 0.1786950E+00 -0.2326866E+00 -0.5399153E-01
129 1.980340 -1.518730 -2.714310 0.1255162E+00 0.4831968E+00 0.8050458E+00 0.4487339E+01 0.2993184E-01 0.1708773E+00 -0.2209554E+00 -0.5007810E-01
131 -2.738630 -0.929987 -1.619403 0.7164108E-01 0.2983796E+00 0.2475947E+00 0.2853958E+01 0.5118900E-02 0.8521172E-01 -0.9582854E-01 -0.1061682E-01
133 -0.225899 -3.357646 -1.598098 0.5145726E-02 0.1993535E-01 0.7343689E-03 0.5301521E+00 0.1657793E+00 0.3762923E-02 -0.2542010E-02 0.1220914E-02
134 0.881120 -0.680274 -3.514030 0.1395197E+00 0.5494194E+00 0.1009557E+01 0.4707264E+01 0.7935457E-01 0.1993308E+00 -0.2613068E+00 -0.6197596E-01
135 -0.013334 2.110763 -2.066804 0.6260047E-02 0.2531295E-01 0.9327949E-03 0.5788505E+00 0.1746359E+01 0.4829342E-02 -0.3330447E-02 0.1498895E-02
136 0.337047 -0.074747 0.555380 0.1348001E+00 0.6904014E+00 0.1480170E+01 0.3537220E+01 0.3772067E-02 0.2168211E+00 -0.2610419E+00 -0.4422078E-01
137 0.515349 -0.032405 2.384158 0.5853003E-01 0.2246351E+00 0.1378856E+00 0.2706659E+01 0.9114534E-02 0.6277295E-01 -0.6938713E-01 -0.6614182E-02
138 0.887426 -0.678295 3.505772 0.1449784E+00 0.5745018E+00 0.1118112E+01 0.4799107E+01 0.6419460E-01 0.2106293E+00 -0.2776331E+00 -0.6700383E-01
140 1.667756 -0.931947 1.572451 0.4898224E-01 0.1820344E+00 0.8809223E-01 0.2482318E+01 0.1320459E-01 0.4916687E-01 -0.5282513E-01 -0.3658267E-02
143 -3.204774 -2.150757 -2.256388 0.2232956E+00 0.8447967E+00 0.2730694E+01 0.6703906E+01 0.2533109E-01 0.3767760E+00 -0.5423528E+00 -0.1655768E+00
144 -2.984490 -2.132070 -0.767731 0.1421608E+00 0.5406819E+00 0.1046453E+01 0.4935193E+01 0.5204447E-01 0.2012957E+00 -0.2674210E+00 -0.6612525E-01
146 -2.975422 -2.135099 0.774647 0.1387457E+00 0.5283908E+00 0.9932509E+00 0.4849427E+01 0.4983866E-01 0.1948315E+00 -0.2575653E+00 -0.6273380E-01
147 -3.185871 -2.162951 2.263030 0.2234346E+00 0.8450675E+00 0.2733502E+01 0.6708710E+01 0.2514431E-01 0.3770659E+00 -0.5428650E+00 -0.1657991E+00
148 -1.756625 -1.640130 -2.304750 0.1275165E+00 0.5330725E+00 0.9029750E+00 0.4176100E+01 0.1135420E-01 0.1816023E+00 -0.2299364E+00 -0.4833414E-01
149 -1.752552 -1.664460 -0.811121 0.6633885E-01 0.2573960E+00 0.1889126E+00 0.2910435E+01 0.2570913E-01 0.7411326E-01 -0.8387753E-01 -0.9764267E-02
150 -1.744078 -1.668033 0.811495 0.6637261E-01 0.2572336E+00 0.1888794E+00 0.2914743E+01 0.2632364E-01 0.7411269E-01 -0.8391697E-01 -0.9804278E-02
151 -1.740451 -1.645614 2.304455 0.1308954E+00 0.5492891E+00 0.9587086E+00 0.4233371E+01 0.1093571E-01 0.1884375E+00 -0.2395528E+00 -0.5111527E-01
152 -0.532729 2.413168 0.003060 0.5072638E-01 0.1947564E+00 0.9850462E-01 0.2459487E+01 0.9397424E-02 0.5241778E-01 -0.5614644E-01 -0.3728666E-02
153 0.543771 3.208967 -0.682161 0.1442823E+00 0.6032835E+00 0.1172090E+01 0.4533639E+01 0.1279905E-01 0.2145085E+00 -0.2781961E+00 -0.6368762E-01
154 0.546353 3.208448 0.694029 0.1450909E+00 0.6071215E+00 0.1186440E+01 0.4547136E+01 0.1414402E-01 0.2162146E+00 -0.2806488E+00 -0.6443422E-01
155 -0.850081 3.530656 -0.711030 0.1513172E+00 0.5918466E+00 0.1215933E+01 0.5002853E+01 0.4459263E-01 0.2220128E+00 -0.2960640E+00 -0.7405117E-01
157 -3.176143 2.209361 -2.294638 0.2287356E+00 0.8556953E+00 0.2843117E+01 0.6889434E+01 0.7808484E-02 0.3882516E+00 -0.5625793E+00 -0.1743278E+00
158 -2.996023 2.059598 -0.790994 0.1359295E+00 0.5328784E+00 0.9656870E+00 0.4647020E+01 0.4019555E-01 0.1919921E+00 -0.2507646E+00 -0.5877248E-01
159 -3.004666 2.057294 0.779976 0.1404024E+00 0.5493127E+00 0.1035335E+01 0.4757924E+01 0.4318639E-01 0.2004516E+00 -0.2635751E+00 -0.6312345E-01
160 2.748422 -1.680449 -0.843442 0.1425191E+00 0.5865977E+00 0.1128377E+01 0.4568017E+01 0.7767368E-02 0.2094158E+00 -0.2721822E+00 -0.6276638E-01
161 2.752577 -1.687040 0.870918 0.1405981E+00 0.5771531E+00 0.1092722E+01 0.4538940E+01 0.7139576E-02 0.2053448E+00 -0.2664013E+00 -0.6105654E-01
162 -2.788275 0.887437 1.628728 0.1948633E+00 0.7966468E+00 0.2174763E+01 0.5665403E+01 0.2374624E-01 0.3208297E+00 -0.4424976E+00 -0.1216680E+00
163 -2.776444 0.893531 -1.637490 0.1931678E+00 0.7906881E+00 0.2138166E+01 0.5625559E+01 0.2208004E-01 0.3171173E+00 -0.4365626E+00 -0.1194453E+00
164 -1.980524 2.715612 1.499779 0.1172473E+00 0.4669328E+00 0.7020203E+00 0.4145057E+01 0.2153594E-01 0.1584664E+00 -0.2001997E+00 -0.4173323E-01
165 3.220053 -2.261521 -2.190980 0.2247743E+00 0.8397532E+00 0.2742720E+01 0.6818768E+01 0.2122095E-01 0.3785457E+00 -0.5471530E+00 -0.1686074E+00
166 3.232447 -2.272368 2.218056 0.2255880E+00 0.8380206E+00 0.2751213E+01 0.6874141E+01 0.2071432E-01 0.3796981E+00 -0.5498910E+00 -0.1701930E+00
167 -2.089885 -2.942255 1.668487 0.2305162E+00 0.8840098E+00 0.2947921E+01 0.6755516E+01 0.1140643E-01 0.3961659E+00 -0.5713294E+00 -0.1751635E+00
168 2.808416 1.699464 0.870844 0.1438316E+00 0.6025457E+00 0.1165486E+01 0.4515580E+01 0.1549232E-01 0.2137928E+00 -0.2769491E+00 -0.6315634E-01
169 -3.192617 2.201560 2.282752 0.2290557E+00 0.8564943E+00 0.2850355E+01 0.6899068E+01 0.8723421E-02 0.3889579E+00 -0.5637922E+00 -0.1748343E+00
170 0.347434 -0.075198 -0.547272 0.1365164E+00 0.7041411E+00 0.1532479E+01 0.3542106E+01 0.4984530E-02 0.2212794E+00 -0.2665236E+00 -0.4524418E-01
171 -0.852162 3.527445 0.722976 0.1524355E+00 0.5964381E+00 0.1235916E+01 0.5025639E+01 0.4574902E-01 0.2243015E+00 -0.2994934E+00 -0.7519193E-01
172 1.794853 2.338700 -1.565229 0.1334577E+00 0.5661900E+00 0.9978951E+00 0.4241864E+01 0.8174731E-02 0.1944359E+00 -0.2473243E+00 -0.5288838E-01
173 1.806161 2.338470 1.562382 0.1324913E+00 0.5609564E+00 0.9801208E+00 0.4229896E+01 0.8273966E-02 0.1923589E+00 -0.2444786E+00 -0.5211976E-01
174 -0.062378 -0.001544 -4.461177 0.2219483E+00 0.8268066E+00 0.2656333E+01 0.6781031E+01 0.9001515E-03 0.3714095E+00 -0.5361173E+00 -0.1647078E+00
175 0.076897 4.497879 0.008963 0.2306147E+00 0.8614725E+00 0.2893636E+01 0.6937186E+01 0.9892479E-03 0.3925869E+00 -0.5698057E+00 -0.1772188E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 137 1 13 2.317865 2.318531 31
2 114 1 24 1.929840 1.930315 26
3 72 1 26 1.913922 1.914333 26
4 94 1 33 1.951694 1.952196 23
5 138 1 39 1.938002 1.938543 25
6 112 1 41 1.754979 1.754990 21
7 136 2 13 1.666103 1.666126 25
8 69 2 14 1.645975 1.646033 22
9 170 2 15 1.661277 1.661291 21
10 111 2 16 1.670153 1.670155 23
11 115 3 15 2.372681 2.373393 28
12 127 3 23 1.907673 1.908204 24
13 113 3 25 1.949548 1.950170 23
14 134 3 34 1.929622 1.930320 28
15 91 3 40 1.974527 1.975247 23
16 174 3 43 1.745900 1.745923 21
17 152 4 16 2.375373 2.376098 27
18 154 4 22 1.927251 1.927613 23
19 153 4 27 1.929614 1.929972 23
20 171 4 35 1.919755 1.920185 23
21 155 4 38 1.922771 1.923201 23
22 175 4 44 1.758191 1.758204 23
23 140 5 13 2.392530 2.393227 27
24 161 5 18 1.939105 1.939474 23
25 121 5 28 1.751395 1.751421 24
26 101 5 29 2.176573 2.177014 25
27 128 5 39 1.983256 1.983772 25
28 166 5 45 1.767041 1.767058 23
29 67 6 15 2.474330 2.474952 29
30 124 6 20 1.947974 1.948402 25
31 172 6 27 1.959678 1.960086 23
32 99 6 31 1.851961 1.852327 23
33 89 6 40 1.940894 1.941342 23
34 102 6 46 1.754884 1.754895 22
35 62 7 16 2.372237 2.372809 30
36 163 7 19 1.819092 1.819450 22
37 107 7 25 1.935650 1.935986 23
38 158 7 32 1.963798 1.964261 23
39 66 7 38 2.020385 2.020859 25
40 157 7 47 1.761433 1.761446 22
41 150 8 14 2.257437 2.258363 27
42 54 8 17 2.219378 2.219732 25
43 151 8 26 1.964238 1.964637 25
44 146 8 30 1.957435 1.957941 23
45 167 8 37 1.757845 1.757856 22
46 147 8 48 1.770659 1.770681 23
47 149 9 14 2.257411 2.258351 27
48 131 9 19 2.211085 2.211452 25
49 148 9 23 1.974971 1.975398 25
50 144 9 30 1.947886 1.948379 23
51 55 9 36 1.758871 1.758888 22
52 143 9 49 1.770908 1.770929 23
53 63 10 16 2.375480 2.376069 31
54 162 10 17 1.815783 1.816143 22
55 108 10 24 1.950661 1.950950 23
56 159 10 32 1.951022 1.951478 23
57 164 10 35 2.023946 2.024415 25
58 169 10 50 1.760888 1.760903 23
59 71 11 13 2.493572 2.494132 29
60 168 11 20 1.929047 1.929439 23
61 173 11 22 1.962850 1.963245 23
62 100 11 29 1.849227 1.849596 23
63 96 11 33 1.959632 1.960114 23
64 103 11 51 1.754231 1.754241 22
65 118 12 15 2.359335 2.360036 29
66 160 12 18 1.933537 1.933912 23
67 120 12 21 1.751649 1.751682 24
68 123 12 31 2.173272 2.173717 25
69 129 12 34 1.996892 1.997393 24
70 165 12 42 1.768353 1.768370 22
71 122 18 20 3.264494 3.267041 35
72 119 21 28 3.036871 3.050164 33
73 133 21 36 3.193784 3.196038 35
74 65 22 24 3.184697 3.187632 35
75 135 25 27 3.183065 3.186114 35
76 116 28 37 3.200897 3.203064 35

Timing

Factor
Cpu 46258.02
System 1608.82
Elapsed 48778.67


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