GENERAL INFO

Title: /AsMoW As01Mo07W05O40-0H-iso-201197088
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115795
Program: ADF 2019
Author: Buils, Jordi
Formula: AsMo7O40W5
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: -3
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 1.37
System 0.05
Elapsed 2.67

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.45
System 0.06
Elapsed 2.82

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.90
System 0.04
Elapsed 1.80

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.43
System 0.07
Elapsed 2.94

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -374.2866 eV
Kinetic Energy 413.4284 eV
Coulomb (Steric+OrbInt) Energy -122.0025 eV
XC Energy -355.3666 eV
Solvation -10.3146 eV
Total Bonding Energy -448.5418 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000082811
Orthogonalized Fragments: 0.00054613819946
SCF: 0.00026069042343

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
0.77593012 0.68837057 1.04992779 1.47589632

Quadrupole moment

XX YY ZZ XY XZ YZ
-3.15162340 0.21470191 0.28467099 0.89032288 -3.73892644 2.26130052

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.729909 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.090 41.301 227.988 318.379
Internal Energy (kcal.mol-1): 0.889 0.889 123.433 125.210
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 223.177 229.139
G (kJ.mol-1 // kcal.mol-1) -43148.5 // -10312.7

QTAIM

Geometry in the CP search

Atom x y z
Mo 0.113619 -2.497213 2.630647
Mo 0.112770 2.498707 -2.641011
Mo -0.107014 2.495325 2.626910
Mo -2.487932 2.632976 0.095793
Mo -2.503163 -2.628599 -0.093407
Mo 2.624762 -0.096769 2.502665
Mo 2.615905 0.092754 -2.504292
W -0.115525 -2.496593 -2.597938
W 2.494625 -2.602632 0.121853
W 2.482956 2.607906 -0.124921
W -2.612731 -0.117263 -2.486786
W -2.616131 0.117934 2.481318
O 0.987794 -0.986457 0.967565
O -0.970189 -0.970908 -0.991109
O 0.981068 0.991594 -0.968727
O -0.984725 0.960994 0.987368
O -3.015775 -1.174993 1.140338
O 3.014604 -1.173722 -1.132514
O -3.000880 1.164729 -1.138842
O 3.007948 1.170764 1.137595
O 1.166357 -1.128709 -3.005745
O 1.175119 1.132114 3.020826
O -1.175147 1.148000 -3.005641
O -1.173993 -1.142214 2.993905
O -1.140626 3.021348 -1.171181
O -1.143838 -3.017121 1.163367
O 1.138245 2.990981 1.170804
O 1.137034 -2.990425 -1.173064
O 3.418825 -1.547610 1.502729
O -3.417296 -1.538205 -1.502683
O 3.411126 1.539125 -1.498312
O -3.420648 1.534689 1.502276
O 1.542287 -1.508444 3.421092
O 1.543853 1.512416 -3.424271
O -1.537627 1.487052 3.423159
O -1.528603 -1.483838 -3.418807
O -1.497662 -3.415166 -1.549348
O -1.502786 3.413275 1.546653
O 1.495281 -3.424459 1.529821
O 1.495726 3.429368 -1.536448
O -0.211714 -3.690505 3.818473
O 0.207299 -3.685243 -3.806261
O -0.210154 3.693120 -3.828432
O 0.211052 3.687112 3.817932
O 3.686075 -3.808519 -0.201155
O 3.680852 3.808395 0.198123
O -3.685764 3.820747 -0.215745
O -3.692139 -3.824853 0.214375
O -3.814337 0.203534 -3.683862
O -3.812444 -0.202686 3.684272
O 3.818664 0.214953 3.692663
O 3.809711 -0.219507 -3.694156
As 0.005186 0.002141 0.002233

Total CPs

Type CP Number
3,-3 53
3,+1 40
3,+3 10
3,-1 82

CP type: (3,-3) Atom

CP # x y z rho
1 0.113619 -2.497213 2.630647 0.1240648E+06
2 0.112770 2.498707 -2.641011 0.1240648E+06
3 -0.107014 2.495325 2.626910 0.1240648E+06
4 -2.487932 2.632976 0.095793 0.1240648E+06
5 -2.503163 -2.628599 -0.093407 0.1240648E+06
6 2.624762 -0.096769 2.502665 0.1240648E+06
7 2.615905 0.092754 -2.504292 0.1240648E+06
8 -0.115525 -2.496593 -2.597938 0.4361414E+07
9 2.494625 -2.602632 0.121853 0.4361414E+07
10 2.482956 2.607906 -0.124921 0.4361414E+07
11 -2.612731 -0.117263 -2.486786 0.4361414E+07
12 -2.616131 0.117934 2.481318 0.4361414E+07
13 0.987794 -0.986457 0.967565 0.3190239E+03
14 -0.970189 -0.970908 -0.991109 0.3190144E+03
15 0.981068 0.991594 -0.968727 0.3190246E+03
16 -0.984725 0.960994 0.987368 0.3190276E+03
17 -3.015775 -1.174993 1.140338 0.3189419E+03
18 3.014604 -1.173722 -1.132514 0.3189615E+03
19 -3.000880 1.164729 -1.138842 0.3189423E+03
20 3.007948 1.170764 1.137595 0.3189718E+03
21 1.166357 -1.128709 -3.005745 0.3189416E+03
22 1.175119 1.132114 3.020826 0.3190228E+03
23 -1.175147 1.148000 -3.005641 0.3189675E+03
24 -1.173993 -1.142214 2.993905 0.3189670E+03
25 -1.140626 3.021348 -1.171181 0.3190319E+03
26 -1.143838 -3.017121 1.163367 0.3190323E+03
27 1.138245 2.990981 1.170804 0.3189445E+03
28 1.137034 -2.990425 -1.173064 0.3188784E+03
29 3.418825 -1.547610 1.502729 0.3190620E+03
30 -3.417296 -1.538205 -1.502683 0.3190447E+03
31 3.411126 1.539125 -1.498312 0.3190632E+03
32 -3.420648 1.534689 1.502276 0.3190521E+03
33 1.542287 -1.508444 3.421092 0.3191275E+03
34 1.543853 1.512416 -3.424271 0.3191267E+03
35 -1.537627 1.487052 3.423159 0.3190657E+03
36 -1.528603 -1.483838 -3.418807 0.3189873E+03
37 -1.497662 -3.415166 -1.549348 0.3190516E+03
38 -1.502786 3.413275 1.546653 0.3191208E+03
39 1.495281 -3.424459 1.529821 0.3190519E+03
40 1.495726 3.429368 -1.536448 0.3190512E+03
41 -0.211714 -3.690505 3.818473 0.3195475E+03
42 0.207299 -3.685243 -3.806261 0.3193998E+03
43 -0.210154 3.693120 -3.828432 0.3195470E+03
44 0.211052 3.687112 3.817932 0.3195484E+03
45 3.686075 -3.808519 -0.201155 0.3194020E+03
46 3.680852 3.808395 0.198123 0.3193992E+03
47 -3.685764 3.820747 -0.215745 0.3195434E+03
48 -3.692139 -3.824853 0.214375 0.3195460E+03
49 -3.814337 0.203534 -3.683862 0.3193960E+03
50 -3.812444 -0.202686 3.684272 0.3193974E+03
51 3.818664 0.214953 3.692663 0.3195511E+03
52 3.809711 -0.219507 -3.694156 0.3195503E+03
53 0.005186 0.002141 0.002233 0.4276078E+05

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -1.664063 0.537271 -0.522987 0.8838076E-02 0.3441956E-01 0.9599970E-03 0.7563754E+00 -0.1463646E+01 0.6821348E-02 -0.5037806E-02 0.1783542E-02
56 -0.186427 2.899682 0.188599 0.5263419E-02 0.2179775E-01 0.5112036E-03 0.5034790E+00 -0.2324328E+01 0.4090238E-02 -0.2731038E-02 0.1359200E-02
59 -1.747295 -1.758021 1.737150 0.1198842E-01 0.6020642E-01 0.2410819E-02 0.7187430E+00 -0.1245903E+01 0.1183744E-01 -0.8623281E-02 0.3214163E-02
63 -0.540162 1.677411 -0.526935 0.8496112E-02 0.3278693E-01 0.8811635E-03 0.7434975E+00 -0.1477273E+01 0.6480196E-02 -0.4763660E-02 0.1716536E-02
64 -2.901612 -0.172982 -0.159774 0.5362703E-02 0.2202149E-01 0.5459527E-03 0.5141298E+00 -0.2835858E+01 0.4141994E-02 -0.2778616E-02 0.1363378E-02
66 -2.898573 0.163705 0.162201 0.5363743E-02 0.2198013E-01 0.5421056E-03 0.5152636E+00 -0.2826367E+01 0.4135254E-02 -0.2775475E-02 0.1359779E-02
71 -0.521519 0.549273 -1.669869 0.8688141E-02 0.3393413E-01 0.9297989E-03 0.7456262E+00 -0.1459461E+01 0.6709946E-02 -0.4936359E-02 0.1773587E-02
72 -1.741251 1.759571 -1.742605 0.1197233E-01 0.6005960E-01 0.2399713E-02 0.7188890E+00 -0.1246053E+01 0.1180894E-01 -0.8602983E-02 0.3205959E-02
74 -2.164270 1.431004 1.034741 0.2740271E-01 0.1090950E+00 0.1490574E-01 0.1573249E+01 -0.2722661E+01 0.2533390E-01 -0.2339405E-01 0.1939849E-02
75 -0.532495 -1.675406 0.528771 0.8518120E-02 0.3290758E-01 0.8880294E-03 0.7439723E+00 -0.1477603E+01 0.6504694E-02 -0.4782493E-02 0.1722201E-02
84 -1.354507 -2.168996 -1.099344 0.2769437E-01 0.1114485E+00 0.1688126E-01 0.1567442E+01 -0.3930323E+01 0.2585345E-01 -0.2384479E-01 0.2008664E-02
85 -1.672283 -0.558392 0.510930 0.8661502E-02 0.3369742E-01 0.9152987E-03 0.7470308E+00 -0.1457390E+01 0.6665113E-02 -0.4905870E-02 0.1759243E-02
87 -0.156523 0.152627 2.896818 0.5250394E-02 0.2162310E-01 0.5289935E-03 0.5054541E+00 -0.2994949E+01 0.4059246E-02 -0.2712716E-02 0.1346530E-02
90 -0.516400 -0.553614 1.662384 0.8854336E-02 0.3452486E-01 0.9699726E-03 0.7563821E+00 -0.1468962E+01 0.6842226E-02 -0.5053237E-02 0.1788989E-02
94 0.143355 2.896680 -0.154037 0.5322029E-02 0.2168821E-01 0.5455825E-03 0.5154480E+00 -0.3543376E+01 0.4080499E-02 -0.2738946E-02 0.1341553E-02
96 -0.170539 -2.893438 -0.170692 0.5324553E-02 0.2203049E-01 0.5425528E-03 0.5078408E+00 -0.2764350E+01 0.4137914E-02 -0.2768206E-02 0.1369708E-02
98 0.159003 -2.895237 0.167235 0.5324428E-02 0.2187525E-01 0.5329817E-03 0.5114246E+00 -0.2730753E+01 0.4112023E-02 -0.2755233E-02 0.1356790E-02
104 -1.306808 -1.140265 -2.177047 0.2954222E-01 0.1205907E+00 0.2091425E-01 0.1613261E+01 -0.6244568E+01 0.2820446E-01 -0.2626124E-01 0.1943212E-02
105 -1.109934 2.160438 1.365964 0.2694059E-01 0.1088973E+00 0.1693102E-01 0.1532055E+01 -0.5947922E+01 0.2510108E-01 -0.2297783E-01 0.2123248E-02
106 -0.127419 -0.110951 -2.896387 0.5367095E-02 0.2181804E-01 0.5767193E-03 0.5196324E+00 -0.5683540E+01 0.4108730E-02 -0.2762950E-02 0.1345780E-02
107 2.171674 1.100641 -1.350493 0.2839866E-01 0.1153138E+00 0.1825109E-01 0.1579653E+01 -0.4189208E+01 0.2680880E-01 -0.2478914E-01 0.2019662E-02
108 -1.126410 1.316102 2.181145 0.2828008E-01 0.1153616E+00 0.1874391E-01 0.1568026E+01 -0.5181599E+01 0.2676401E-01 -0.2468762E-01 0.2076385E-02
116 0.182052 -0.181431 2.900452 0.5222912E-02 0.2161239E-01 0.5113714E-03 0.5013006E+00 -0.2497753E+01 0.4053495E-02 -0.2703892E-02 0.1349603E-02
118 1.675521 -0.521323 -0.544432 0.8811985E-02 0.3414502E-01 0.9457010E-03 0.7587092E+00 -0.1465036E+01 0.6770260E-02 -0.5004264E-02 0.1765996E-02
122 0.546336 0.523942 1.675573 0.8576267E-02 0.3297273E-01 0.8947484E-03 0.7509691E+00 -0.1482151E+01 0.6527184E-02 -0.4811186E-02 0.1715998E-02
126 0.512418 1.657581 0.558711 0.8973266E-02 0.3480415E-01 0.9929539E-03 0.7671843E+00 -0.1477614E+01 0.6913241E-02 -0.5125446E-02 0.1787796E-02
131 0.527166 -1.656152 -0.543424 0.9079723E-02 0.3554263E-01 0.1013636E-02 0.7661574E+00 -0.1452631E+01 0.7058406E-02 -0.5231156E-02 0.1827250E-02
132 0.551996 -0.508912 -1.665312 0.8874151E-02 0.3444904E-01 0.9630864E-03 0.7608763E+00 -0.1465452E+01 0.6833651E-02 -0.5055041E-02 0.1778609E-02
133 1.750857 -1.729738 -1.746571 0.1216404E-01 0.6130087E-01 0.2495670E-02 0.7232302E+00 -0.1242432E+01 0.1206409E-01 -0.8802959E-02 0.3261129E-02
135 0.189325 0.198974 -2.898540 0.5285521E-02 0.2196468E-01 0.5140450E-03 0.5031544E+00 -0.2254697E+01 0.4121265E-02 -0.2751359E-02 0.1369906E-02
140 1.672339 0.528997 0.539466 0.8875676E-02 0.3447065E-01 0.9663786E-03 0.7606171E+00 -0.1468154E+01 0.6837565E-02 -0.5057468E-02 0.1780097E-02
144 1.386989 -1.091765 2.166464 0.2682917E-01 0.1077099E+00 0.1609763E-01 0.1538283E+01 -0.4516632E+01 0.2485534E-01 -0.2278319E-01 0.2072148E-02
147 1.049198 -2.168045 1.417971 0.2779515E-01 0.1112254E+00 0.1585715E-01 0.1580123E+01 -0.2946933E+01 0.2586048E-01 -0.2391461E-01 0.1945875E-02
149 1.744418 1.733509 1.757253 0.1199261E-01 0.6029931E-01 0.2416494E-02 0.7180542E+00 -0.1244091E+01 0.1185398E-01 -0.8633123E-02 0.3220852E-02
151 1.042318 2.172223 -1.426695 0.2764963E-01 0.1104330E+00 0.1548655E-01 0.1577598E+01 -0.2849970E+01 0.2566463E-01 -0.2372099E-01 0.1943632E-02
155 1.382527 1.095455 -2.168489 0.2667005E-01 0.1069355E+00 0.1584550E-01 0.1534138E+01 -0.4485317E+01 0.2465815E-01 -0.2258243E-01 0.2075716E-02
159 2.179711 -1.109260 1.344408 0.2824841E-01 0.1146545E+00 0.1810317E-01 0.1574751E+01 -0.4294007E+01 0.2663210E-01 -0.2460057E-01 0.2031527E-02
164 2.899943 0.173298 -0.171672 0.5293357E-02 0.2194730E-01 0.5280799E-03 0.5047977E+00 -0.2531204E+01 0.4119507E-02 -0.2752187E-02 0.1367319E-02
166 2.897180 -0.170120 0.170840 0.5307346E-02 0.2197534E-01 0.5380460E-03 0.5063760E+00 -0.2757419E+01 0.4126215E-02 -0.2758594E-02 0.1367621E-02
179 -2.156650 -1.430816 -1.040455 0.2712670E-01 0.1076821E+00 0.1468758E-01 0.1567225E+01 -0.2830186E+01 0.2497877E-01 -0.2303701E-01 0.1941757E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -2.323580 -0.017207 -0.006806 0.4681621E-02 0.1905634E-01 0.1729883E-03 0.4737698E+00 -0.2986118E+00 0.3552237E-02 -0.2340388E-02 0.1211848E-02
60 -1.109914 -1.131126 1.096503 0.5112695E-02 0.1984427E-01 0.1432434E-03 0.5268994E+00 -0.7765669E-01 0.3743043E-02 -0.2525017E-02 0.1218025E-02
61 -1.098438 1.131036 -1.108855 0.5102819E-02 0.1981539E-01 0.1426755E-03 0.5259698E+00 -0.3020349E-01 0.3736827E-02 -0.2519807E-02 0.1217020E-02
79 2.337360 0.006085 -0.006506 0.4670300E-02 0.1912925E-01 0.1782472E-03 0.4700634E+00 -0.3152538E+00 0.3562874E-02 -0.2343435E-02 0.1219439E-02
97 0.022140 0.036591 -2.327323 0.4667816E-02 0.1907956E-01 0.1749482E-03 0.4708700E+00 -0.3257930E+00 0.3554259E-02 -0.2338629E-02 0.1215630E-02
100 -0.033571 2.326205 0.020306 0.4634771E-02 0.1884682E-01 0.1714097E-03 0.4710736E+00 -0.3393821E+00 0.3511064E-02 -0.2310422E-02 0.1200642E-02
110 -0.015459 -2.325144 -0.002407 0.4670741E-02 0.1908124E-01 0.1753715E-03 0.4713202E+00 -0.3025797E+00 0.3554932E-02 -0.2339552E-02 0.1215380E-02
120 0.023842 -0.018329 2.331077 0.4599535E-02 0.1876851E-01 0.1712258E-03 0.4670606E+00 -0.3301284E+00 0.3493337E-02 -0.2294545E-02 0.1198791E-02
127 1.111134 1.097712 1.135725 0.5191973E-02 0.2011484E-01 0.1467268E-03 0.5333152E+00 -0.4409351E-01 0.3799454E-02 -0.2570199E-02 0.1229255E-02
136 1.124446 -1.092995 -1.116923 0.5256842E-02 0.2047912E-01 0.1515279E-03 0.5347821E+00 -0.3964866E-01 0.3869514E-02 -0.2619249E-02 0.1250265E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
57 -0.532520 -1.696812 -1.755696 0.4914245E-01 0.2007649E+00 0.9851539E-01 0.2263011E+01 0.1392171E-01 0.5239136E-01 -0.5459150E-01 -0.2200144E-02
58 -2.030631 0.841562 2.963634 0.1301192E+00 0.5098144E+00 0.8772063E+00 0.4516167E+01 0.2461973E-01 0.1809027E+00 -0.2343518E+00 -0.5344909E-01
62 -3.129245 3.268331 -0.070021 0.2409131E+00 0.8597002E+00 0.3070204E+01 0.7476532E+01 0.1167305E-02 0.4110990E+00 -0.6072730E+00 -0.1961740E+00
65 -2.904606 -0.003871 0.002140 0.5396730E-02 0.2156372E-01 0.6392188E-03 0.5306080E+00 0.3116993E+01 0.4070699E-02 -0.2750467E-02 0.1320232E-02
67 -2.811298 -0.573501 1.763172 0.1525633E+00 0.6406172E+00 0.1320216E+01 0.4685595E+01 0.1708818E-01 0.2318392E+00 -0.3035242E+00 -0.7168494E-01
68 -3.263599 -0.054934 3.132679 0.2511000E+00 0.9192510E+00 0.3416702E+01 0.7491869E+01 0.1688580E-02 0.4401630E+00 -0.6505132E+00 -0.2103502E+00
69 -3.263178 0.055762 -3.135020 0.2513956E+00 0.9174590E+00 0.3416427E+01 0.7521236E+01 0.1954046E-02 0.4404276E+00 -0.6514904E+00 -0.2110628E+00
70 -2.801787 0.568725 -1.764817 0.1545422E+00 0.6482135E+00 0.1354493E+01 0.4731226E+01 0.1770491E-01 0.2358208E+00 -0.3095882E+00 -0.7376740E-01
73 -3.026972 0.874566 1.948461 0.1591845E+00 0.6248037E+00 0.1362568E+01 0.5156689E+01 0.5558164E-01 0.2383806E+00 -0.3205602E+00 -0.8217962E-01
76 -1.704559 -1.765700 -0.534392 0.4117483E-01 0.1727155E+00 0.6853915E-01 0.1958851E+01 0.1087188E-01 0.4288275E-01 -0.4258663E-01 0.2961249E-03
77 -3.139695 -3.268691 0.070457 0.2415514E+00 0.8591650E+00 0.3079952E+01 0.7514253E+01 0.2133697E-02 0.4121935E+00 -0.6095957E+00 -0.1974022E+00
78 -2.741969 1.854756 -0.551694 0.1175806E+00 0.4907248E+00 0.7360735E+00 0.3962790E+01 0.5271242E-02 0.1628141E+00 -0.2029470E+00 -0.4013291E-01
80 -1.703799 1.762005 0.532464 0.4218239E-01 0.1770245E+00 0.7276809E-01 0.1989750E+01 0.1146071E-01 0.4418052E-01 -0.4410491E-01 0.7560692E-04
81 -2.958317 2.040087 0.832857 0.1134205E+00 0.4411984E+00 0.6350986E+00 0.4150801E+01 0.2622285E-01 0.1498383E+00 -0.1893771E+00 -0.3953874E-01
82 -2.963551 -2.039846 -0.833145 0.1164150E+00 0.4539323E+00 0.6734775E+00 0.4213441E+01 0.2919558E-01 0.1553478E+00 -0.1972124E+00 -0.4186468E-01
83 -2.756967 -1.857743 0.554241 0.1208949E+00 0.5051773E+00 0.7831096E+00 0.4031959E+01 0.4381130E-02 0.1690651E+00 -0.2118359E+00 -0.4277081E-01
86 -2.023915 -0.840055 -2.963558 0.1310593E+00 0.5146377E+00 0.8911078E+00 0.4527840E+01 0.2415431E-01 0.1828645E+00 -0.2370696E+00 -0.5420507E-01
88 -1.752166 -0.533790 -1.702729 0.4851898E-01 0.1981018E+00 0.9554556E-01 0.2245144E+01 0.1244068E-01 0.5154893E-01 -0.5357241E-01 -0.2023476E-02
89 -1.846115 -0.548651 2.738319 0.1255945E+00 0.5262495E+00 0.8660357E+00 0.4124513E+01 0.1386717E-01 0.1781467E+00 -0.2247310E+00 -0.4658432E-01
91 -1.845047 0.551689 -2.747161 0.1251087E+00 0.5235194E+00 0.8580088E+00 0.4119325E+01 0.1561734E-01 0.1771094E+00 -0.2233389E+00 -0.4622950E-01
92 -1.760481 0.528165 1.697388 0.4986927E-01 0.2041816E+00 0.1024691E+00 0.2280263E+01 0.1461798E-01 0.5342975E-01 -0.5581411E-01 -0.2384357E-02
93 -0.472053 0.463135 0.477398 0.1876936E+00 0.5195644E+00 0.1403873E+01 0.8160614E+01 0.2997153E-02 0.2632593E+00 -0.3966274E+00 -0.1333682E+00
95 -1.780874 -2.813939 0.573967 0.1486695E+00 0.6215402E+00 0.1221374E+01 0.4625733E+01 0.2711301E-01 0.2233850E+00 -0.2913850E+00 -0.6799995E-01
99 0.029193 2.901525 -0.034866 0.5335229E-02 0.2132945E-01 0.6216539E-03 0.5262861E+00 0.3331115E+01 0.4022633E-02 -0.2712904E-02 0.1309729E-02
101 0.541165 -1.709355 1.763554 0.4293837E-01 0.1807431E+00 0.7611059E-01 0.2007370E+01 0.9018489E-02 0.4524127E-01 -0.4529678E-01 -0.5550437E-04
102 -1.772160 2.818115 -0.577303 0.1492969E+00 0.6240574E+00 0.1233067E+01 0.4639521E+01 0.2728813E-01 0.2246482E+00 -0.2932821E+00 -0.6863386E-01
103 -1.956289 3.023798 0.864132 0.1429732E+00 0.5562736E+00 0.1056943E+01 0.4842642E+01 0.6042371E-01 0.2049553E+00 -0.2708423E+00 -0.6588693E-01
109 -0.847982 -2.966868 -2.027989 0.1360881E+00 0.5341274E+00 0.9687449E+00 0.4645174E+01 0.2992440E-01 0.1924010E+00 -0.2512702E+00 -0.5886917E-01
111 -0.545522 -2.753838 1.853043 0.1134754E+00 0.4695673E+00 0.6754694E+00 0.3903178E+01 0.7565638E-02 0.1546281E+00 -0.1918643E+00 -0.3723625E-01
112 -0.864256 1.950649 3.025728 0.1414946E+00 0.5539189E+00 0.1037899E+01 0.4779696E+01 0.6073094E-01 0.2026350E+00 -0.2667902E+00 -0.6415525E-01
113 -0.568943 -1.778139 2.803097 0.1436237E+00 0.6046992E+00 0.1142333E+01 0.4488664E+01 0.2277979E-01 0.2138787E+00 -0.2765826E+00 -0.6270388E-01
114 0.548592 -2.744001 -1.836725 0.1326066E+00 0.5586285E+00 0.9800315E+00 0.4253685E+01 0.1061244E-01 0.1921143E+00 -0.2445715E+00 -0.5245720E-01
115 -0.868529 -1.945848 -3.016050 0.1504021E+00 0.5923930E+00 0.1207350E+01 0.4947961E+01 0.4727917E-01 0.2208629E+00 -0.2936275E+00 -0.7276464E-01
117 -0.839747 2.958985 2.043444 0.1205285E+00 0.4675569E+00 0.7251185E+00 0.4334396E+01 0.3471163E-01 0.1623668E+00 -0.2078444E+00 -0.4547762E-01
119 -0.463861 -0.465994 -0.476912 0.1857403E+00 0.5121584E+00 0.1367929E+01 0.8135525E+01 0.3294857E-02 0.2589713E+00 -0.3899030E+00 -0.1309317E+00
121 -0.057455 -0.042290 -2.899756 0.5369928E-02 0.2157775E-01 0.6224105E-03 0.5258814E+00 0.5407261E+01 0.4069097E-02 -0.2743757E-02 0.1325340E-02
123 -0.005352 -2.898998 -0.002417 0.5359864E-02 0.2150358E-01 0.6355892E-03 0.5260480E+00 0.2962333E+01 0.4055260E-02 -0.2734625E-02 0.1320635E-02
124 -0.059680 -3.136073 3.265972 0.2412403E+00 0.8623541E+00 0.3082891E+01 0.7470403E+01 0.1023028E-02 0.4121479E+00 -0.6087072E+00 -0.1965594E+00
125 0.058539 -3.140203 -3.252131 0.2519085E+00 0.9198524E+00 0.3432046E+01 0.7527192E+01 0.1587150E-02 0.4418048E+00 -0.6536465E+00 -0.2118417E+00
128 -0.011753 0.009200 2.902444 0.5274167E-02 0.2118160E-01 0.6160082E-03 0.5198894E+00 0.2956537E+01 0.3989103E-02 -0.2682807E-02 0.1306296E-02
129 -0.536153 1.694902 1.772338 0.4295835E-01 0.1807386E+00 0.7611385E-01 0.2008976E+01 0.1454018E-01 0.4525225E-01 -0.4531985E-01 -0.6759653E-04
130 -0.570325 1.781977 -2.813999 0.1445291E+00 0.6087847E+00 0.1158240E+01 0.4505486E+01 0.2466551E-01 0.2157504E+00 -0.2793046E+00 -0.6355423E-01
134 0.568439 -1.764164 -2.797672 0.1475766E+00 0.6191286E+00 0.1227227E+01 0.4586994E+01 0.1316900E-01 0.2215189E+00 -0.2882557E+00 -0.6673676E-01
137 0.546816 2.739789 1.855169 0.1194845E+00 0.4999425E+00 0.7635957E+00 0.3995267E+01 0.3772457E-02 0.1665489E+00 -0.2081122E+00 -0.4156329E-01
138 -0.059244 3.138182 -3.276090 0.2412056E+00 0.8618729E+00 0.3081060E+01 0.7472782E+01 0.8290797E-03 0.4120033E+00 -0.6085384E+00 -0.1965351E+00
139 0.062332 3.133288 3.264070 0.2413711E+00 0.8625038E+00 0.3085787E+01 0.7475858E+01 0.8901540E-03 0.4124155E+00 -0.6092050E+00 -0.1967895E+00
141 0.478765 -0.474576 0.466333 0.1870700E+00 0.5173278E+00 0.1391587E+01 0.8150561E+01 0.2971459E-02 0.2619093E+00 -0.3944866E+00 -0.1325773E+00
142 0.475392 0.479418 -0.464595 0.1871506E+00 0.5175453E+00 0.1392977E+01 0.8152988E+01 0.3135973E-02 0.2620718E+00 -0.3947572E+00 -0.1326854E+00
143 1.704199 -1.754762 0.533549 0.5012457E-01 0.2049610E+00 0.1034624E+00 0.2291006E+01 0.1364713E-01 0.5372546E-01 -0.5621067E-01 -0.2485208E-02
145 0.537381 1.712746 -1.769228 0.4269195E-01 0.1797874E+00 0.7517515E-01 0.1998776E+01 0.9371764E-02 0.4493767E-01 -0.4492850E-01 0.9172334E-05
146 0.838169 -2.965344 2.035805 0.1186475E+00 0.4613029E+00 0.7013480E+00 0.4279483E+01 0.3103353E-01 0.1591396E+00 -0.2029534E+00 -0.4381384E-01
148 0.870537 -1.963198 3.027666 0.1467765E+00 0.5718618E+00 0.1120093E+01 0.4921338E+01 0.6428685E-01 0.2125739E+00 -0.2821823E+00 -0.6960840E-01
150 0.871130 1.966082 -3.034263 0.1476301E+00 0.5754855E+00 0.1134814E+01 0.4937840E+01 0.6525751E-01 0.2143166E+00 -0.2847618E+00 -0.7044520E-01
152 0.837664 2.968495 -2.044220 0.1173259E+00 0.4559736E+00 0.6837776E+00 0.4249424E+01 0.3021335E-01 0.1567300E+00 -0.1994666E+00 -0.4273657E-01
153 1.764247 0.533112 -1.703187 0.4250317E-01 0.1781948E+00 0.7386283E-01 0.2001798E+01 0.1810936E-01 0.4456206E-01 -0.4457541E-01 -0.1335017E-04
154 1.855384 0.549078 2.758388 0.1226138E+00 0.5086905E+00 0.8014022E+00 0.4099446E+01 0.3846683E-02 0.1716713E+00 -0.2161700E+00 -0.4449867E-01
156 1.768092 -2.792466 -0.568867 0.1482745E+00 0.6265810E+00 0.1249636E+01 0.4568214E+01 0.1206869E-01 0.2236950E+00 -0.2907448E+00 -0.6704977E-01
157 1.951106 -3.022114 0.872973 0.1546238E+00 0.6077215E+00 0.1280947E+01 0.5050902E+01 0.5185062E-01 0.2291845E+00 -0.3064386E+00 -0.7725412E-01
158 1.695196 1.759677 -0.535526 0.5055845E-01 0.2070243E+00 0.1058119E+00 0.2300990E+01 0.1265891E-01 0.5435242E-01 -0.5694876E-01 -0.2596340E-02
160 2.040653 -0.837457 2.965898 0.1168340E+00 0.4533070E+00 0.6774481E+00 0.4244593E+01 0.3067767E-01 0.1557222E+00 -0.1981176E+00 -0.4239540E-01
161 1.945999 3.027419 -0.878336 0.1561147E+00 0.6128983E+00 0.1306936E+01 0.5088984E+01 0.5343245E-01 0.2321093E+00 -0.3109940E+00 -0.7888472E-01
162 1.762611 2.794613 0.567329 0.1521643E+00 0.6393794E+00 0.1312827E+01 0.4674218E+01 0.1573850E-01 0.2310882E+00 -0.3023315E+00 -0.7124333E-01
163 1.846879 -0.549946 -2.751471 0.1250826E+00 0.5233833E+00 0.8430247E+00 0.4118964E+01 0.3027284E-02 0.1770554E+00 -0.2232650E+00 -0.4620959E-01
165 1.771547 -0.532359 1.702132 0.4270794E-01 0.1791686E+00 0.7480671E-01 0.2006931E+01 0.1361008E-01 0.4484389E-01 -0.4489563E-01 -0.5173919E-04
167 2.037470 0.837754 -2.968285 0.1165683E+00 0.4525828E+00 0.6748326E+00 0.4235286E+01 0.2992104E-01 0.1552979E+00 -0.1974501E+00 -0.4215218E-01
168 2.807380 -0.578021 -1.775958 0.1419251E+00 0.5977858E+00 0.1114162E+01 0.4451428E+01 0.2043008E-01 0.2105060E+00 -0.2715655E+00 -0.6105954E-01
169 3.022143 -0.864319 1.962829 0.1380813E+00 0.5407130E+00 0.9839711E+00 0.4701153E+01 0.5672656E-01 0.1960344E+00 -0.2568906E+00 -0.6085619E-01
170 3.263491 0.069117 3.139749 0.2416375E+00 0.8630358E+00 0.3092026E+01 0.7484997E+01 0.1281479E-02 0.4129985E+00 -0.6102381E+00 -0.1972395E+00
171 3.013659 0.857954 -1.961070 0.1380659E+00 0.5403338E+00 0.9831372E+00 0.4703576E+01 0.5709135E-01 0.1959515E+00 -0.2568196E+00 -0.6086806E-01
172 2.904754 -0.009751 0.010933 0.5339990E-02 0.2150025E-01 0.6362381E-03 0.5228820E+00 0.2761195E+01 0.4051796E-02 -0.2728529E-02 0.1323267E-02
173 2.808045 0.575076 1.777786 0.1445206E+00 0.6092532E+00 0.1159277E+01 0.4501579E+01 0.2334968E-01 0.2158173E+00 -0.2793212E+00 -0.6350396E-01
174 3.139746 -3.255378 -0.052290 0.2516916E+00 0.9215731E+00 0.3433727E+01 0.7502360E+01 0.1446537E-02 0.4416778E+00 -0.6529622E+00 -0.2112845E+00
175 2.958440 2.027148 -0.851302 0.1331292E+00 0.5210788E+00 0.9214614E+00 0.4590204E+01 0.2700125E-01 0.1865072E+00 -0.2427447E+00 -0.5623752E-01
176 3.131521 3.257666 0.049245 0.2512064E+00 0.9207606E+00 0.3422615E+01 0.7484872E+01 0.2177242E-02 0.4406174E+00 -0.6510447E+00 -0.2104273E+00
177 -3.023343 -0.875688 -1.951484 0.1568308E+00 0.6154274E+00 0.1318752E+01 0.5106873E+01 0.5223382E-01 0.2335258E+00 -0.3131947E+00 -0.7966894E-01
178 -1.960659 -3.021719 -0.863389 0.1368104E+00 0.5348983E+00 0.9627905E+00 0.4679582E+01 0.5428890E-01 0.1934456E+00 -0.2531666E+00 -0.5972099E-01
180 -0.544145 2.756950 -1.862091 0.1134557E+00 0.4696068E+00 0.6756982E+00 0.3901716E+01 0.6924623E-02 0.1546125E+00 -0.1918233E+00 -0.3721079E-01
181 0.572365 1.771446 2.815010 0.1409992E+00 0.5897489E+00 0.1091321E+01 0.4463140E+01 0.2149254E-01 0.2079636E+00 -0.2684901E+00 -0.6052642E-01
182 2.746350 1.840594 0.543018 0.1252474E+00 0.5241676E+00 0.8599574E+00 0.4121837E+01 0.1441877E-01 0.1773835E+00 -0.2237251E+00 -0.4634160E-01
183 2.967949 -2.029163 0.852575 0.1343820E+00 0.5268664E+00 0.9426747E+00 0.4611206E+01 0.2789891E-01 0.1890398E+00 -0.2463630E+00 -0.5732321E-01
184 2.754966 -1.839254 -0.543093 0.1293079E+00 0.5411797E+00 0.9214629E+00 0.4210304E+01 0.1218097E-01 0.1851354E+00 -0.2349759E+00 -0.4984048E-01
185 3.254629 -0.073355 -3.141306 0.2416900E+00 0.8625571E+00 0.3091757E+01 0.7491860E+01 0.1101306E-03 0.4130161E+00 -0.6103929E+00 -0.1973768E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 101 1 13 2.410893 2.412509 32
2 113 1 24 1.904186 1.904748 27
3 111 1 26 2.001103 2.001753 28
4 148 1 33 1.908811 1.909567 27
5 146 1 39 1.995143 1.996046 25
6 124 1 41 1.714852 1.714868 24
7 57 2 14 2.374882 2.376621 30
8 134 2 21 1.918498 1.918977 27
9 114 2 28 1.960368 1.960728 27
10 115 2 36 1.922574 1.923252 28
11 109 2 37 1.963065 1.963719 28
12 125 2 42 1.725441 1.725445 23
13 145 3 15 2.412854 2.414424 27
14 130 3 23 1.901603 1.902176 27
15 180 3 25 2.001139 2.001782 28
16 150 3 34 1.906375 1.907127 24
17 152 3 40 1.999689 2.000610 26
18 138 3 43 1.714897 1.714913 23
19 129 4 16 2.410944 2.412561 30
20 181 4 22 1.912427 1.913026 28
21 137 4 27 1.979038 1.979575 30
22 112 4 35 1.922831 1.923660 27
23 117 4 38 1.989414 1.990272 27
24 139 4 44 1.714659 1.714673 25
25 143 5 13 2.365965 2.367744 30
26 184 5 18 1.971192 1.971590 27
27 156 5 28 1.915788 1.916216 25
28 183 5 29 1.968257 1.968913 29
29 157 5 39 1.912188 1.912832 24
30 174 5 45 1.725703 1.725708 22
31 158 6 15 2.362232 2.363962 27
32 182 6 20 1.983668 1.984043 25
33 162 6 27 1.906278 1.906747 25
34 175 6 31 1.972307 1.972961 27
35 161 6 40 1.908359 1.908987 24
36 176 6 46 1.726409 1.726416 24
37 80 7 16 2.418690 2.420284 32
38 78 7 19 1.985746 1.986288 28
39 102 7 25 1.889785 1.890385 27
40 81 7 32 2.013551 2.014445 28
41 103 7 38 1.919472 1.920268 29
42 62 7 47 1.715418 1.715433 24
43 76 8 14 2.429777 2.431311 30
44 83 8 17 1.974302 1.974810 27
45 95 8 26 1.891612 1.892212 27
46 82 8 30 2.002663 2.003613 27
47 178 8 37 1.936358 1.937201 28
48 77 8 48 1.714473 1.714485 23
49 88 9 14 2.379854 2.381607 30
50 70 9 19 1.900295 1.900775 27
51 91 9 23 1.984124 1.984502 27
52 177 9 30 1.906530 1.907152 26
53 86 9 36 1.977757 1.978427 27
54 69 9 49 1.726198 1.726202 23
55 92 10 16 2.367303 2.369107 30
56 67 10 17 1.905151 1.905635 27
57 89 10 24 1.982544 1.982917 27
58 73 10 32 1.900780 1.901397 27
59 58 10 35 1.981090 1.981744 28
60 68 10 50 1.726575 1.726579 22
61 165 11 13 2.414072 2.415612 27
62 173 11 20 1.901811 1.902355 27
63 154 11 22 1.969799 1.970358 27
64 169 11 29 1.932705 1.933540 27
65 160 11 33 2.002020 2.002920 25
66 170 11 51 1.714254 1.714267 24
67 153 12 15 2.416312 2.417853 27
68 168 12 18 1.909110 1.909650 27
69 163 12 21 1.960769 1.961288 25
70 171 12 31 1.932967 1.933826 29
71 167 12 34 2.002772 2.003663 25
72 185 12 52 1.714193 1.714208 25
73 141 13 53 1.695497 1.695502 26
74 119 14 53 1.698502 1.698507 23
75 142 15 53 1.695325 1.695329 23
76 93 16 53 1.694052 1.694057 26
77 65 17 19 3.266372 3.275326 35
78 172 18 20 3.263442 3.272465 35
79 121 21 23 3.265891 3.278719 35
80 128 22 24 3.269804 3.278825 35
81 99 25 27 3.267885 3.278445 35
82 123 26 28 3.265273 3.274081 35

Timing

Factor
Cpu 176291.49
System 473.07
Elapsed 177478.68


Report data Creative Commons License
This HTML file Creative Commons License