GENERAL INFO

Title: /SiMoW Si01Mo01W08O34-0H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114684
Program: ADF 2019
Author: Buils, Jordi
Formula: MoO34SiW8
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: -10
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 0.54
System 0.04
Elapsed 0.62

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.69
System 0.02
Elapsed 0.74

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 1.19
System 0.03
Elapsed 1.28

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -303.8496 eV
Kinetic Energy 347.6996 eV
Coulomb (Steric+OrbInt) Energy 46.5388 eV
XC Energy -367.2689 eV
Solvation -125.6980 eV
Total Bonding Energy -402.5781 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000064471
Orthogonalized Fragments: 0.00041803290300
SCF: 0.00026904789000

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
1.53200928 0.56528708 -30.27638961 30.32039528

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.40776784 2.64031690 -1.53268158 -47.94578421 -1.49245445 92.35355205

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.016183 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.851 40.814 203.512 293.178
Internal Energy (kcal.mol-1): 0.889 0.889 101.417 103.194
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 184.090 190.052
G (kJ.mol-1 // kcal.mol-1) -38774.4 // -9267.3

QTAIM

Geometry in the CP search

Atom x y z
W 0.102289 -3.557158 -0.050985
W 0.108807 3.534561 -0.049960
W -2.189593 0.007164 2.867806
W 3.017864 -1.859887 -0.054296
W 1.108403 1.899066 2.860009
W -3.139537 1.680375 -0.055289
W -3.134698 -1.689532 -0.043336
W 1.092043 -1.897407 2.865647
O 4.683571 -2.481328 0.113284
O 1.412794 2.455049 4.523933
O -4.509345 2.812623 0.114756
O 0.790820 -1.370690 0.409091
O 0.009699 0.014221 -1.835224
O 0.773712 1.383218 0.425687
O -1.595441 -0.004114 0.403748
O -2.879690 -1.720023 -1.796166
O 3.314872 0.005750 0.365148
O -2.887099 1.706326 -1.808286
O 1.497458 -0.002652 3.059452
O 2.938170 1.637712 -1.804767
O -0.754008 -1.305181 3.058882
O -0.029086 3.334835 -1.804415
O -1.660906 -2.877568 0.369018
O -1.665347 2.868622 0.352846
O -0.056052 -3.349590 -1.802740
O -0.751558 1.294959 3.052820
O 2.916805 -1.619896 -1.806820
O 2.778309 -2.108400 2.064357
O 4.720195 2.496047 0.116518
O 2.794305 2.119032 2.091531
O -4.148408 -0.004829 -0.084637
O 0.440931 -3.466562 2.063882
O 2.078025 3.583682 -0.081294
O -3.219821 -1.349867 2.069779
O -4.504129 -2.822232 0.128694
O -3.222988 1.352677 2.063352
O 2.066224 -3.579405 -0.093897
O 0.437176 3.464898 2.070937
O -0.188636 -5.310139 0.117357
O 1.419897 -2.462768 4.520683
O -0.183670 5.289231 0.120248
O -2.842051 0.008183 4.523502
Mo 3.061473 1.882441 -0.063634
Si -0.002279 0.008556 -0.268825

Total CPs

Type CP Number
3,-3 44
3,+1 26
3,+3 7
3,-1 62

CP type: (3,-3) Atom

CP # x y z rho
1 0.102289 -3.557158 -0.050985 0.4361415E+07
2 0.108807 3.534561 -0.049960 0.4361415E+07
3 -2.189593 0.007164 2.867806 0.4361415E+07
4 3.017864 -1.859887 -0.054296 0.4361415E+07
5 1.108403 1.899066 2.860009 0.4361415E+07
6 -3.139537 1.680375 -0.055289 0.4361415E+07
7 -3.134698 -1.689532 -0.043336 0.4361415E+07
8 1.092043 -1.897407 2.865647 0.4361415E+07
9 4.683571 -2.481328 0.113284 0.3191305E+03
10 1.412794 2.455049 4.523933 0.3191276E+03
11 -4.509345 2.812623 0.114756 0.3191296E+03
12 0.790820 -1.370690 0.409091 0.3187307E+03
13 0.009699 0.014221 -1.835224 0.3187688E+03
14 0.773712 1.383218 0.425687 0.3187407E+03
15 -1.595441 -0.004114 0.403748 0.3187294E+03
16 -2.879690 -1.720023 -1.796166 0.3192071E+03
17 3.314872 0.005750 0.365148 0.3188843E+03
18 -2.887099 1.706326 -1.808286 0.3192064E+03
19 1.497458 -0.002652 3.059452 0.3188575E+03
20 2.938170 1.637712 -1.804767 0.3193442E+03
21 -0.754008 -1.305181 3.058882 0.3188585E+03
22 -0.029086 3.334835 -1.804415 0.3192095E+03
23 -1.660906 -2.877568 0.369018 0.3188158E+03
24 -1.665347 2.868622 0.352846 0.3188168E+03
25 -0.056052 -3.349590 -1.802740 0.3192071E+03
26 -0.751558 1.294959 3.052820 0.3188605E+03
27 2.916805 -1.619896 -1.806820 0.3192084E+03
28 2.778309 -2.108400 2.064357 0.3189596E+03
29 4.720195 2.496047 0.116518 0.3192515E+03
30 2.794305 2.119032 2.091531 0.3189977E+03
31 -4.148408 -0.004829 -0.084637 0.3188843E+03
32 0.440931 -3.466562 2.063882 0.3189579E+03
33 2.078025 3.583682 -0.081294 0.3189445E+03
34 -3.219821 -1.349867 2.069779 0.3189565E+03
35 -4.504129 -2.822232 0.128694 0.3191295E+03
36 -3.222988 1.352677 2.063352 0.3189581E+03
37 2.066224 -3.579405 -0.093897 0.3188848E+03
38 0.437176 3.464898 2.070937 0.3189627E+03
39 -0.188636 -5.310139 0.117357 0.3191301E+03
40 1.419897 -2.462768 4.520683 0.3191299E+03
41 -0.183670 5.289231 0.120248 0.3191290E+03
42 -2.842051 0.008183 4.523502 0.3191288E+03
43 3.061473 1.882441 -0.063634 0.1240650E+06
44 -0.002279 0.008556 -0.268825 0.1943421E+04

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
45 -0.870107 -1.505065 0.249024 0.8914793E-02 0.3685135E-01 0.9895184E-03 0.7167128E+00 -0.1352199E+01 0.7242385E-02 -0.5271932E-02 0.1970453E-02
52 -1.004095 2.175629 1.684480 0.5504061E-02 0.2265219E-01 0.5828033E-03 0.5219654E+00 -0.2943408E+01 0.4268017E-02 -0.2872987E-02 0.1395030E-02
54 -2.390249 0.660284 1.228733 0.2455041E-01 0.9133715E-01 0.1152438E-01 0.1564577E+01 -0.4148734E+01 0.2117719E-01 -0.1952010E-01 0.1657095E-02
56 -2.385064 -0.656396 1.239882 0.2466767E-01 0.9197347E-01 0.1170063E-01 0.1566141E+01 -0.4197811E+01 0.2133072E-01 -0.1966807E-01 0.1662648E-02
58 -1.379203 1.961736 1.685454 0.5514528E-02 0.2269573E-01 0.5989607E-03 0.5226161E+00 -0.3328802E+01 0.4276837E-02 -0.2879741E-02 0.1397096E-02
59 -0.887810 1.496864 0.243338 0.9191266E-02 0.3794245E-01 0.1053471E-02 0.7324533E+00 -0.1356230E+01 0.7481704E-02 -0.5477794E-02 0.2003910E-02
60 1.880050 1.749473 1.111418 0.2263224E-01 0.8238362E-01 0.8609855E-02 0.1514671E+01 -0.2797891E+01 0.1892994E-01 -0.1726397E-01 0.1665966E-02
61 -0.510334 0.841726 1.461993 0.6685741E-02 0.2632545E-01 0.5058432E-03 0.6210881E+00 -0.1354456E+01 0.5068844E-02 -0.3556323E-02 0.1512520E-02
63 2.395746 0.256992 1.697120 0.5483134E-02 0.2270645E-01 0.5670636E-03 0.5174225E+00 -0.2471804E+01 0.4273943E-02 -0.2871273E-02 0.1402670E-02
64 -1.401142 -1.961705 1.698776 0.5594843E-02 0.2307700E-01 0.6037057E-03 0.5265185E+00 -0.2818444E+01 0.4352436E-02 -0.2935622E-02 0.1416814E-02
65 -0.002174 -0.004483 3.044300 0.1273231E-01 0.6394367E-01 0.2721134E-02 0.7481594E+00 -0.1243595E+01 0.1265061E-01 -0.9315310E-02 0.3335303E-02
67 0.614862 -2.401757 1.222515 0.2449407E-01 0.9102501E-01 0.1140494E-01 0.1563942E+01 -0.4051548E+01 0.2110241E-01 -0.1944857E-01 0.1653841E-02
70 0.970560 0.001431 1.465789 0.6549033E-02 0.2576149E-01 0.4827833E-03 0.6132027E+00 -0.1351168E+01 0.4951791E-02 -0.3463209E-02 0.1488582E-02
71 1.495499 0.876268 -1.503376 0.5268610E-02 0.1814616E-01 0.4435203E-03 0.6057897E+00 -0.1382872E+02 0.3482392E-02 -0.2428243E-02 0.1054149E-02
73 -0.495988 -0.846544 1.462298 0.6501077E-02 0.2550863E-01 0.4730884E-03 0.6117419E+00 -0.1350546E+01 0.4901634E-02 -0.3426111E-02 0.1475523E-02
76 1.684417 2.883459 1.232535 0.1193625E-01 0.5380019E-01 0.1720396E-02 0.7985020E+00 -0.1151216E+01 0.1075668E-01 -0.8063313E-02 0.2693368E-02
77 1.733496 0.021366 0.248669 0.8796716E-02 0.3602624E-01 0.9612146E-03 0.7170155E+00 -0.1367605E+01 0.7080680E-02 -0.5154801E-02 0.1925879E-02
78 0.611266 2.401869 1.242550 0.2535415E-01 0.9496432E-01 0.1242087E-01 0.1587819E+01 -0.4068180E+01 0.2211014E-01 -0.2047921E-01 0.1630935E-02
80 2.388347 -0.201185 1.694286 0.5533803E-02 0.2276340E-01 0.6118808E-03 0.5241017E+00 -0.3698747E+01 0.4290997E-02 -0.2891145E-02 0.1399853E-02
84 -3.330955 -0.000344 1.226092 0.1217260E-01 0.5544844E-01 0.1783563E-02 0.8005024E+00 -0.1134100E+01 0.1109085E-01 -0.8319587E-02 0.2771261E-02
88 1.403306 -2.455622 0.111225 0.2982834E-01 0.1131289E+00 0.1754544E-01 0.1747517E+01 -0.3851075E+01 0.2709209E-01 -0.2590196E-01 0.1190132E-02
96 1.549486 2.373533 0.121428 0.2833340E-01 0.1070893E+00 0.1502043E-01 0.1694460E+01 -0.3121484E+01 0.2540900E-01 -0.2404566E-01 0.1363334E-02
101 1.661446 -2.877018 1.220912 0.1215563E-01 0.5532172E-01 0.1776680E-02 0.8004725E+00 -0.1134170E+01 0.1106543E-01 -0.8300437E-02 0.2764997E-02
108 1.763866 -1.730923 1.230342 0.2464994E-01 0.9174850E-01 0.1161066E-01 0.1568101E+01 -0.4106170E+01 0.2128604E-01 -0.1963495E-01 0.1651088E-02
110 -2.842597 -0.002159 0.112804 0.2992785E-01 0.1133488E+00 0.1759338E-01 0.1753835E+01 -0.3814351E+01 0.2717460E-01 -0.2601199E-01 0.1162607E-02
112 -1.001036 -2.191299 1.697563 0.5600538E-02 0.2309262E-01 0.6090865E-03 0.5270554E+00 -0.2937582E+01 0.4355899E-02 -0.2938643E-02 0.1417256E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
46 -0.927302 1.551725 1.297175 0.4444282E-02 0.1852642E-01 0.1473439E-03 0.4468459E+00 -0.1607551E+00 0.3432672E-02 -0.2233740E-02 0.1198933E-02
68 -0.005220 -0.007531 1.747263 0.3756207E-02 0.1485288E-01 0.7876782E-04 0.4210997E+00 -0.3845500E-01 0.2736086E-02 -0.1758952E-02 0.9771341E-03
79 1.790922 0.015388 1.291690 0.4347473E-02 0.1807927E-01 0.1376529E-03 0.4413947E+00 -0.1986371E+00 0.3345716E-02 -0.2171614E-02 0.1174102E-02
106 1.591496 2.710119 1.143756 0.1182582E-01 0.5240349E-01 0.1216675E-02 0.8071828E+00 -0.7548447E+00 0.1049638E-01 -0.7891890E-02 0.2604491E-02
109 -3.147101 -0.000257 1.145100 0.1208181E-01 0.5414023E-01 0.1292762E-02 0.8096794E+00 -0.7921249E+00 0.1084988E-01 -0.8164705E-02 0.2685176E-02
113 -0.898922 -1.549249 1.291391 0.4384980E-02 0.1825965E-01 0.1388706E-03 0.4433364E+00 -0.1664193E+00 0.3380574E-02 -0.2196235E-02 0.1184339E-02
126 1.569269 -2.718929 1.141213 0.1206668E-01 0.5401453E-01 0.1289772E-02 0.8098701E+00 -0.7923001E+00 0.1082512E-01 -0.8146607E-02 0.2678513E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
47 -3.872752 -2.298225 0.051707 0.2149558E+00 0.8091915E+00 0.2509811E+01 0.6568663E+01 0.2244671E-01 0.3563364E+00 -0.5103749E+00 -0.1540385E+00
48 -2.325266 -0.828638 0.178295 0.5845863E-01 0.2109008E+00 0.1288254E+00 0.2877062E+01 0.1981173E-01 0.6043242E-01 -0.6813964E-01 -0.7707213E-02
49 -3.167017 -1.500680 1.065433 0.8776483E-01 0.3526724E+00 0.3702859E+00 0.3386693E+01 0.2342546E-01 0.1085451E+00 -0.1289221E+00 -0.2037702E-01
50 -2.541792 0.007699 3.759194 0.2182136E+00 0.8014500E+00 0.2538355E+01 0.6800485E+01 0.4379747E-03 0.3606687E+00 -0.5209749E+00 -0.1603062E+00
51 -1.872863 0.001234 1.608583 0.3599648E-01 0.1272855E+00 0.3872613E-01 0.2124554E+01 0.2336176E-01 0.3248194E-01 -0.3314252E-01 -0.6605787E-03
53 -2.327892 0.820311 0.172592 0.5787924E-01 0.2081536E+00 0.1252946E+00 0.2867041E+01 0.1924243E-01 0.5955830E-01 -0.6707821E-01 -0.7519905E-02
55 -2.732510 0.723952 2.424643 0.1701408E+00 0.6570318E+00 0.1553044E+01 0.5479077E+01 0.3881618E-01 0.2595023E+00 -0.3547466E+00 -0.9524433E-01
57 -1.203383 2.056912 1.683146 0.5536307E-02 0.2234497E-01 0.6846645E-03 0.5343188E+00 0.3709388E+01 0.4221633E-02 -0.2857025E-02 0.1364608E-02
62 -1.414942 0.682610 2.956065 0.1409786E+00 0.5903878E+00 0.1112869E+01 0.4457222E+01 0.1368931E-01 0.2080434E+00 -0.2684898E+00 -0.6044642E-01
66 -0.053054 -4.501130 0.042017 0.2153026E+00 0.8086014E+00 0.2513656E+01 0.6591144E+01 0.2213036E-01 0.3568339E+00 -0.5115175E+00 -0.1546836E+00
69 0.321444 -0.554482 0.012633 0.1158579E+00 0.5243540E+00 0.9073858E+00 0.3618525E+01 0.1009503E-01 0.1664502E+00 -0.2018118E+00 -0.3536167E-01
72 0.313567 0.570370 0.019976 0.1172942E+00 0.5349691E+00 0.9399760E+00 0.3620309E+01 0.7431444E-02 0.1698596E+00 -0.2059769E+00 -0.3611729E-01
74 0.931248 -1.616207 1.610229 0.3633288E-01 0.1285750E+00 0.3970597E-01 0.2136107E+01 0.2274559E-01 0.3287292E-01 -0.3360209E-01 -0.7291651E-03
75 1.294678 -0.886535 2.958494 0.1380271E+00 0.5787474E+00 0.1065604E+01 0.4389327E+01 0.1213059E-01 0.2023042E+00 -0.2599216E+00 -0.5761736E-01
81 2.384910 -0.036173 1.692895 0.5547733E-02 0.2242327E-01 0.6939075E-03 0.5342855E+00 0.3583843E+01 0.4236396E-02 -0.2866975E-02 0.1369421E-02
82 3.914082 -2.195709 0.038426 0.2148431E+00 0.8083842E+00 0.2506325E+01 0.6569480E+01 0.2192115E-01 0.3560083E+00 -0.5099206E+00 -0.1539123E+00
83 3.944729 2.210517 0.034892 0.2048946E+00 0.7636783E+00 0.2238446E+01 0.6425698E+01 0.1976895E-01 0.3317450E+00 -0.4725703E+00 -0.1408254E+00
85 -3.659391 0.778653 -0.066259 0.1361761E+00 0.5248310E+00 0.9597077E+00 0.4732548E+01 0.4474008E-01 0.1909630E+00 -0.2507182E+00 -0.5975524E-01
86 -3.171000 1.497781 1.056263 0.8692274E-01 0.3496155E+00 0.3628300E+00 0.3361848E+01 0.2283863E-01 0.1072424E+00 -0.1270808E+00 -0.1983847E-01
87 -3.003069 1.692073 -0.999982 0.2221617E+00 0.8749118E+00 0.2786849E+01 0.6418463E+01 0.5790276E-02 0.3798015E+00 -0.5408750E+00 -0.1610735E+00
89 0.436966 2.414047 0.186375 0.6197358E-01 0.2239433E+00 0.1479892E+00 0.2986433E+01 0.2192408E-01 0.6519020E-01 -0.7439458E-01 -0.9204376E-02
90 0.036367 3.425647 -0.995433 0.2221985E+00 0.8757171E+00 0.2790843E+01 0.6414326E+01 0.5573284E-02 0.3800002E+00 -0.5410710E+00 -0.1610709E+00
91 0.284343 3.482318 1.062724 0.8657801E-01 0.3479500E+00 0.3594433E+00 0.3355642E+01 0.2413665E-01 0.1066415E+00 -0.1262955E+00 -0.1965399E-01
92 -0.047189 4.479190 0.044525 0.2141240E+00 0.8088016E+00 0.2495829E+01 0.6529504E+01 0.2309648E-01 0.3548450E+00 -0.5074895E+00 -0.1526446E+00
93 0.928021 1.621103 1.615626 0.3786939E-01 0.1345398E+00 0.4436222E-01 0.2187306E+01 0.2341135E-01 0.3468496E-01 -0.3573496E-01 -0.1050007E-02
94 1.272641 2.199147 3.755707 0.2176281E+00 0.8025489E+00 0.2532946E+01 0.6760826E+01 0.9203380E-03 0.3598371E+00 -0.5190369E+00 -0.1591998E+00
95 0.746118 2.726502 2.425447 0.1703759E+00 0.6558713E+00 0.1554851E+01 0.5501418E+01 0.3895273E-01 0.2596545E+00 -0.3553411E+00 -0.9568666E-01
97 2.498733 -2.762800 -0.070714 0.1356573E+00 0.5234179E+00 0.9528240E+00 0.4715236E+01 0.4457348E-01 0.1900713E+00 -0.2492881E+00 -0.5921680E-01
98 -2.346673 2.302278 0.155868 0.1408418E+00 0.5863525E+00 0.1114070E+01 0.4480645E+01 0.6218588E-02 0.2071936E+00 -0.2677991E+00 -0.6060551E-01
99 1.498098 0.869673 -1.541431 0.5268811E-02 0.1806103E-01 0.4603875E-03 0.6086837E+00 0.1247683E+02 0.3468232E-02 -0.2421207E-02 0.1047025E-02
100 -0.830660 3.167765 0.158118 0.1406383E+00 0.5866223E+00 0.1113276E+01 0.4467802E+01 0.8605709E-02 0.2069751E+00 -0.2672946E+00 -0.6031949E-01
102 0.741079 -2.726578 2.423944 0.1697144E+00 0.6563408E+00 0.1546094E+01 0.5461958E+01 0.3887043E-01 0.2587612E+00 -0.3534372E+00 -0.9467601E-01
103 0.442168 -2.421003 0.177078 0.5690491E-01 0.2041849E+00 0.1200965E+00 0.2841226E+01 0.1904639E-01 0.5820312E-01 -0.6536003E-01 -0.7156904E-02
104 1.888478 1.610372 0.179516 0.4806438E-01 0.1729965E+00 0.8254834E-01 0.2530938E+01 0.1970660E-01 0.4707621E-01 -0.5090331E-01 -0.3827100E-02
105 2.004212 2.009890 2.436647 0.1754424E+00 0.6778850E+00 0.1659678E+01 0.5589178E+01 0.4128192E-01 0.2708483E+00 -0.3722254E+00 -0.1013771E+00
107 1.868835 -1.589837 0.175757 0.5842199E-01 0.2101875E+00 0.1281761E+00 0.2883812E+01 0.1977280E-01 0.6028712E-01 -0.6802738E-01 -0.7740257E-02
111 -1.192348 -2.074982 1.695667 0.5633648E-02 0.2271412E-01 0.7181708E-03 0.5411280E+00 0.3165054E+01 0.4297823E-02 -0.2917114E-02 0.1380708E-02
114 0.114125 -1.569290 2.958383 0.1377624E+00 0.5765216E+00 0.1058044E+01 0.4392197E+01 0.1324954E-01 0.2015951E+00 -0.2590598E+00 -0.5746472E-01
115 2.526586 2.767872 -0.067799 0.1285263E+00 0.4879605E+00 0.8258069E+00 0.4622550E+01 0.5095078E-01 0.1753110E+00 -0.2286319E+00 -0.5332086E-01
116 0.002596 0.010834 -0.925485 0.1697061E+00 0.1082763E+01 0.2948717E+01 0.3310615E+01 0.1146392E-02 0.3298193E+00 -0.3889479E+00 -0.5912856E-01
117 1.151932 3.544128 -0.061981 0.1342899E+00 0.5180327E+00 0.9334575E+00 0.4684484E+01 0.4436002E-01 0.1874519E+00 -0.2453957E+00 -0.5794377E-01
118 2.876712 -1.985034 1.057161 0.8674368E-01 0.3484216E+00 0.3604735E+00 0.3361795E+01 0.2334747E-01 0.1068753E+00 -0.1266453E+00 -0.1976994E-01
119 2.961257 -1.731373 -0.998694 0.2218885E+00 0.8740541E+00 0.2780358E+01 0.6411598E+01 0.5003502E-02 0.3791791E+00 -0.5398448E+00 -0.1606656E+00
120 -0.652797 0.003064 0.010143 0.1158339E+00 0.5247078E+00 0.9075688E+00 0.3614834E+01 0.1000696E-01 0.1664818E+00 -0.2017866E+00 -0.3530483E-01
121 0.124133 1.565522 2.952498 0.1320399E+00 0.5537714E+00 0.9676847E+00 0.4260474E+01 0.1145278E-01 0.1906006E+00 -0.2427584E+00 -0.5215776E-01
122 1.302023 0.884858 2.956162 0.1365969E+00 0.5723815E+00 0.1041837E+01 0.4361765E+01 0.1332464E-01 0.1994216E+00 -0.2557479E+00 -0.5632626E-01
123 -3.657086 -0.788232 -0.060679 0.1353955E+00 0.5218641E+00 0.9478387E+00 0.4714070E+01 0.4435263E-01 0.1894817E+00 -0.2484973E+00 -0.5901565E-01
124 -1.417376 -0.680869 2.959272 0.1356901E+00 0.5672927E+00 0.1023325E+01 0.4352308E+01 0.1287507E-01 0.1974252E+00 -0.2530271E+00 -0.5560197E-01
125 1.143132 -3.551792 -0.069049 0.1360719E+00 0.5246779E+00 0.9588164E+00 0.4727896E+01 0.4393705E-01 0.1908056E+00 -0.2504417E+00 -0.5963612E-01
127 2.904848 1.999987 1.059582 0.7520674E-01 0.3028509E+00 0.2623788E+00 0.3048917E+01 0.2259928E-01 0.8894879E-01 -0.1021848E+00 -0.1323606E-01
128 -3.877817 2.288870 0.038694 0.2150771E+00 0.8088341E+00 0.2510667E+01 0.6577751E+01 0.2236390E-01 0.3564852E+00 -0.5107619E+00 -0.1542767E+00
129 -0.831445 -3.183072 0.166022 0.1412713E+00 0.5879477E+00 0.1121288E+01 0.4491219E+01 0.7059441E-02 0.2080163E+00 -0.2690458E+00 -0.6102943E-01
130 3.162637 -0.864405 0.162257 0.1416145E+00 0.5874021E+00 0.1123247E+01 0.4513606E+01 0.8320921E-02 0.2083713E+00 -0.2698920E+00 -0.6152072E-01
131 3.180575 0.889483 0.155405 0.1311866E+00 0.5426623E+00 0.9363415E+00 0.4300964E+01 0.6641814E-02 0.1876925E+00 -0.2397194E+00 -0.5202694E-01
132 2.992689 1.752312 -0.992133 0.2121980E+00 0.8295565E+00 0.2501975E+01 0.6270991E+01 0.7239984E-02 0.3550153E+00 -0.5026415E+00 -0.1476262E+00
133 -2.996847 -1.703557 -0.987916 0.2220111E+00 0.8751338E+00 0.2784485E+01 0.6409584E+01 0.6207750E-02 0.3795741E+00 -0.5403648E+00 -0.1607907E+00
134 -2.342113 -2.311514 0.169572 0.1406441E+00 0.5857295E+00 0.1111471E+01 0.4474919E+01 0.7338951E-02 0.2068338E+00 -0.2672351E+00 -0.6040138E-01
135 -2.730187 -0.715956 2.428079 0.1685678E+00 0.6517399E+00 0.1522487E+01 0.5438719E+01 0.3796392E-01 0.2563163E+00 -0.3496975E+00 -0.9338127E-01
136 0.283071 -3.493580 1.058666 0.8731328E-01 0.3512329E+00 0.3665240E+00 0.3371464E+01 0.2239865E-01 0.1078792E+00 -0.1279502E+00 -0.2007096E-01
137 0.018785 -3.443760 -0.995026 0.2222428E+00 0.8758000E+00 0.2790491E+01 0.6415852E+01 0.6019469E-02 0.3800918E+00 -0.5412336E+00 -0.1611418E+00
138 1.269023 -2.202583 3.756683 0.2183240E+00 0.8024386E+00 0.2542716E+01 0.6797831E+01 0.9365889E-04 0.3610248E+00 -0.5214401E+00 -0.1604152E+00
139 1.986555 -2.002836 2.424235 0.1696947E+00 0.6549847E+00 0.1542857E+01 0.5472207E+01 0.3863609E-01 0.2585063E+00 -0.3532664E+00 -0.9476012E-01

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 103 1 13 2.338030 2.338662 27
2 129 1 24 1.935744 1.936065 23
3 137 1 26 1.771102 1.771130 22
4 136 1 33 2.143724 2.144090 25
5 125 1 39 1.964530 1.964979 25
6 66 1 41 1.784915 1.784931 22
7 82 2 5 1.785736 1.785749 21
8 89 3 15 2.301437 2.302063 27
9 90 3 23 1.771162 1.771192 24
10 100 3 25 1.937357 1.937718 26
11 117 3 34 1.970080 1.970496 25
12 91 3 40 2.147297 2.147651 25
13 92 3 43 1.787003 1.787018 22
14 51 4 16 2.534704 2.535125 29
15 124 4 22 1.954395 1.954805 23
16 62 4 27 1.939224 1.939642 23
17 135 4 35 1.881422 1.881801 24
18 55 4 38 1.877621 1.877981 26
19 50 4 44 1.779615 1.779620 21
20 107 5 13 2.326750 2.327380 31
21 130 5 18 1.935136 1.935490 23
22 119 5 28 1.771764 1.771794 22
23 118 5 29 2.146587 2.146950 25
24 97 5 39 1.965688 1.966106 23
25 94 6 8 1.780566 1.780570 23
26 93 6 15 2.510785 2.511287 29
27 122 6 20 1.951326 1.951738 23
28 121 6 27 1.965089 1.965497 23
29 105 6 31 1.865800 1.866112 24
30 95 6 40 1.877501 1.877851 23
31 128 7 9 1.785294 1.785310 22
32 53 7 16 2.330761 2.331387 29
33 87 7 19 1.771270 1.771300 23
34 98 7 25 1.936941 1.937304 30
35 85 7 32 1.964330 1.964777 24
36 86 7 38 2.145458 2.145820 25
37 48 10 16 2.325904 2.326527 27
38 133 10 17 1.771545 1.771574 22
39 134 10 24 1.937402 1.937722 23
40 123 10 32 1.966607 1.967030 23
41 49 10 35 2.141932 2.142296 25
42 47 10 37 1.785482 1.785497 22
43 74 11 13 2.530382 2.530816 29
44 75 11 20 1.947311 1.947770 28
45 114 11 22 1.948327 1.948749 23
46 139 11 29 1.878850 1.879204 23
47 102 11 33 1.878568 1.878935 24
48 138 11 42 1.779400 1.779404 21
49 104 12 15 2.392176 2.392980 27
50 131 12 18 1.941658 1.942159 23
51 132 12 21 1.762566 1.762654 22
52 83 12 30 1.777730 1.777765 21
53 127 12 31 2.184512 2.185030 25
54 115 12 34 1.965121 1.965743 23
55 69 13 36 1.729421 1.729469 21
56 99 14 21 3.348521 3.409109 37
57 116 14 36 1.566455 1.566456 22
58 72 15 36 1.724589 1.724654 24
59 120 16 36 1.729359 1.729404 22
60 81 18 20 3.249975 3.251811 35
61 111 22 24 3.245032 3.245868 35
62 57 25 27 3.255962 3.256932 35

Timing

Factor
Cpu 27399.14
System 1271.61
Elapsed 29317.60


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