GENERAL INFO

Title: /AsTaW As01Ta06W06O40-0H-iso-1633320
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114775
Program: ADF 2019
Author: Buils, Jordi
Formula: AsO40Ta6W6
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: -9
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 1.50
System 0.05
Elapsed 3.71

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.70
System 0.07
Elapsed 3.93

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.99
System 0.05
Elapsed 1.69

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.68
System 0.09
Elapsed 4.12

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -384.6456 eV
Kinetic Energy 431.7939 eV
Coulomb (Steric+OrbInt) Energy 0.2015 eV
XC Energy -438.7919 eV
Solvation -95.0438 eV
Total Bonding Energy -486.4859 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000063118
Orthogonalized Fragments: 0.00051430876647
SCF: 0.00033520866328

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
-8.49883438 -8.46700959 0.78570096 12.02238592

Quadrupole moment

XX YY ZZ XY XZ YZ
-0.83611873 31.82370083 -1.74929125 -0.77896838 -1.84263661 1.61508711

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.609354 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.760 42.018 235.137 326.914
Internal Energy (kcal.mol-1): 0.889 0.889 121.563 123.341
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 226.013 231.975
G (kJ.mol-1 // kcal.mol-1) -46828 // -11192.2

QTAIM

Geometry in the CP search

Atom x y z
W 0.138725 -2.566743 2.574903
W -0.073856 -2.560427 -2.564111
W 2.592139 2.592607 -0.105417
W -2.550063 -2.550908 -0.108443
W -2.563005 -0.074505 -2.563344
W -2.566281 0.137425 2.573375
Ta 0.127866 2.608632 -2.599702
Ta -0.094827 2.599253 2.585456
Ta 2.621466 -2.572421 0.112031
Ta -2.574266 2.620670 0.112098
Ta 2.598731 -0.092853 2.584742
Ta 2.610858 0.129777 -2.600566
O 0.989894 -0.992189 0.989500
O -0.967062 -0.968463 -0.987959
O 0.994243 0.991979 -0.968186
O -0.990374 0.989609 0.988969
O -3.011973 -1.160379 1.140419
O 3.071743 -1.225100 -1.220127
O -3.076376 1.103303 -1.193226
O 3.081823 1.214928 1.144834
O 1.134399 -1.227897 -3.098225
O 1.171925 1.171182 3.067744
O -1.226607 1.132656 -3.095310
O -1.158708 -1.158257 2.973358
O -1.220708 3.070315 -1.216312
O -1.166119 -3.013573 1.144281
O 1.217198 3.080546 1.146341
O 1.098832 -3.074879 -1.191550
O 3.489498 -1.579355 1.565331
O -3.432485 -1.541810 -1.504394
O 3.478118 1.573259 -1.505707
O -3.488149 1.449832 1.563563
O 1.475990 -1.581620 3.487536
O 1.520452 1.520071 -3.503898
O -1.580896 1.476120 3.487045
O -1.554002 -1.553895 -3.396258
O -1.545742 -3.432653 -1.503097
O -1.577003 3.490043 1.564584
O 1.445997 -3.489828 1.562641
O 1.575944 3.475851 -1.505563
O -0.290307 -3.769532 3.778729
O 0.159057 -3.808711 -3.777135
O -0.190128 3.861321 -3.848155
O 0.216241 3.833981 3.854578
O 3.800357 -3.893606 -0.205895
O 3.814098 3.812793 0.215418
O -3.892092 3.803125 -0.206429
O -3.769417 -3.764258 0.231648
O -3.808232 0.160625 -3.778900
O -3.769818 -0.290963 3.776747
O 3.834687 0.217507 3.852873
O 3.863365 -0.186830 -3.849493
As 0.014751 0.013646 0.018759

Total CPs

Type CP Number
3,-3 53
3,+1 36
3,+3 12
3,-1 78

CP type: (3,-3) Atom

CP # x y z rho
1 0.138725 -2.566743 2.574903 0.4361415E+07
2 -0.073856 -2.560427 -2.564111 0.4361415E+07
3 2.592139 2.592607 -0.105417 0.4361415E+07
4 -2.550063 -2.550908 -0.108443 0.4361414E+07
5 -2.563005 -0.074505 -2.563344 0.4361415E+07
6 -2.566281 0.137425 2.573375 0.4361415E+07
7 0.127866 2.608632 -2.599702 0.3882646E+07
8 -0.094827 2.599253 2.585456 0.3882646E+07
9 2.621466 -2.572421 0.112031 0.3882647E+07
10 -2.574266 2.620670 0.112098 0.3882647E+07
11 2.598731 -0.092853 2.584742 0.3882646E+07
12 2.610858 0.129777 -2.600566 0.3882647E+07
13 0.989894 -0.992189 0.989500 0.3190058E+03
14 -0.967062 -0.968463 -0.987959 0.3190272E+03
15 0.994243 0.991979 -0.968186 0.3190251E+03
16 -0.990374 0.989609 0.988969 0.3190060E+03
17 -3.011973 -1.160379 1.140419 0.3188618E+03
18 3.071743 -1.225100 -1.220127 0.3188145E+03
19 -3.076376 1.103303 -1.193226 0.3188757E+03
20 3.081823 1.214928 1.144834 0.3188351E+03
21 1.134399 -1.227897 -3.098225 0.3188695E+03
22 1.171925 1.171182 3.067744 0.3188246E+03
23 -1.226607 1.132656 -3.095310 0.3188678E+03
24 -1.158708 -1.158257 2.973358 0.3188566E+03
25 -1.220708 3.070315 -1.216312 0.3188147E+03
26 -1.166119 -3.013573 1.144281 0.3188625E+03
27 1.217198 3.080546 1.146341 0.3188354E+03
28 1.098832 -3.074879 -1.191550 0.3188770E+03
29 3.489498 -1.579355 1.565331 0.3188580E+03
30 -3.432485 -1.541810 -1.504394 0.3189257E+03
31 3.478118 1.573259 -1.505707 0.3188827E+03
32 -3.488149 1.449832 1.563563 0.3189211E+03
33 1.475990 -1.581620 3.487536 0.3189141E+03
34 1.520452 1.520071 -3.503898 0.3188615E+03
35 -1.580896 1.476120 3.487045 0.3189132E+03
36 -1.554002 -1.553895 -3.396258 0.3189201E+03
37 -1.545742 -3.432653 -1.503097 0.3189273E+03
38 -1.577003 3.490043 1.564584 0.3188578E+03
39 1.445997 -3.489828 1.562641 0.3189228E+03
40 1.575944 3.475851 -1.505563 0.3188833E+03
41 -0.290307 -3.769532 3.778729 0.3192310E+03
42 0.159057 -3.808711 -3.777135 0.3192260E+03
43 -0.190128 3.861321 -3.848155 0.3190970E+03
44 0.216241 3.833981 3.854578 0.3190952E+03
45 3.800357 -3.893606 -0.205895 0.3190918E+03
46 3.814098 3.812793 0.215418 0.3192202E+03
47 -3.892092 3.803125 -0.206429 0.3190919E+03
48 -3.769417 -3.764258 0.231648 0.3192397E+03
49 -3.808232 0.160625 -3.778900 0.3192264E+03
50 -3.769818 -0.290963 3.776747 0.3192308E+03
51 3.834687 0.217507 3.852873 0.3190950E+03
52 3.863365 -0.186830 -3.849493 0.3190972E+03
53 0.014751 0.013646 0.018759 0.4276085E+05

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 1.705148 0.540534 0.576752 0.8096583E-02 0.3053815E-01 0.7556413E-03 0.7366708E+00 -0.1462897E+01 0.6027048E-02 -0.4419559E-02 0.1607489E-02
55 -1.696962 0.550528 -0.521055 0.8094461E-02 0.3105585E-01 0.7668794E-03 0.7240740E+00 -0.1441623E+01 0.6112922E-02 -0.4461882E-02 0.1651040E-02
56 -1.664354 -0.530326 0.532551 0.8599913E-02 0.3352010E-01 0.8996793E-03 0.7421038E+00 -0.1449351E+01 0.6623158E-02 -0.4866291E-02 0.1756867E-02
57 0.582821 -0.522607 -1.711054 0.7644416E-02 0.2901088E-01 0.6664638E-03 0.7046273E+00 -0.1436582E+01 0.5686890E-02 -0.4121061E-02 0.1565829E-02
58 -2.993108 0.203131 0.198288 0.5486274E-02 0.2225214E-01 0.5008217E-03 0.5284904E+00 -0.1928308E+01 0.4198693E-02 -0.2834349E-02 0.1364344E-02
63 1.703083 -0.562957 -0.559411 0.7790016E-02 0.2884473E-01 0.6735380E-03 0.7313254E+00 -0.1462653E+01 0.5686409E-02 -0.4161634E-02 0.1524774E-02
65 2.204206 1.069541 -1.414254 0.2531963E-01 0.9733494E-01 0.1207094E-01 0.1545634E+01 -0.2887964E+01 0.2249100E-01 -0.2064826E-01 0.1842737E-02
69 -2.041335 -2.041004 -2.015908 0.1249495E-01 0.5975848E-01 0.2015217E-02 0.7758386E+00 -0.1115489E+01 0.1189154E-01 -0.8843451E-02 0.3048085E-02
70 -1.761388 -1.759807 1.738855 0.1252412E-01 0.6269387E-01 0.2612024E-02 0.7423919E+00 -0.1249398E+01 0.1238829E-01 -0.9103108E-02 0.3285180E-02
75 -2.177833 -1.144785 -1.313125 0.2733191E-01 0.1089911E+00 0.1681485E-01 0.1567973E+01 -0.5197903E+01 0.2528582E-01 -0.2332385E-01 0.1961963E-02
81 -0.559734 1.701458 -0.558600 0.7812653E-02 0.2895682E-01 0.6792394E-03 0.7320261E+00 -0.1463437E+01 0.5709351E-02 -0.4179497E-02 0.1529854E-02
85 -1.048822 1.438318 2.212626 0.2504614E-01 0.9546500E-01 0.1080766E-01 0.1547641E+01 -0.2343529E+01 0.2206690E-01 -0.2026755E-01 0.1799350E-02
86 -0.532024 -0.532844 1.653929 0.8984311E-02 0.3508801E-01 0.1013830E-02 0.7625396E+00 -0.1483150E+01 0.6962834E-02 -0.5153667E-02 0.1809167E-02
87 -1.245317 -1.225598 -2.172754 0.2847735E-01 0.1182756E+00 0.2088022E-01 0.1547215E+01 -0.1493945E+02 0.2733750E-01 -0.2510611E-01 0.2231395E-02
90 -0.168229 0.172359 2.944495 0.5351851E-02 0.2124579E-01 0.5068253E-03 0.5311051E+00 -0.2805462E+01 0.4011120E-02 -0.2710794E-02 0.1300326E-02
91 -1.141822 -2.178913 -1.316751 0.2733224E-01 0.1088490E+00 0.1671414E-01 0.1570052E+01 -0.5026691E+01 0.2526228E-01 -0.2331230E-01 0.1949975E-02
93 -1.804873 1.765517 -1.801337 0.1137310E-01 0.5354175E-01 0.1922380E-02 0.7402620E+00 -0.1266529E+01 0.1057508E-01 -0.7764722E-02 0.2810357E-02
96 -0.531487 -1.666382 0.535143 0.8555328E-02 0.3331993E-01 0.8881745E-03 0.7401223E+00 -0.1448313E+01 0.6580857E-02 -0.4831730E-02 0.1749127E-02
98 -1.135803 2.210545 1.371914 0.2534702E-01 0.9476287E-01 0.1301984E-01 0.1590449E+01 -0.6484486E+01 0.2207363E-01 -0.2045654E-01 0.1617091E-02
101 0.552921 0.552092 1.687956 0.8382284E-02 0.3105041E-01 0.7987702E-03 0.7676262E+00 -0.1490501E+01 0.6168198E-02 -0.4573793E-02 0.1594405E-02
104 -0.521238 0.580968 -1.709554 0.7664131E-02 0.2909255E-01 0.6707655E-03 0.7056720E+00 -0.1437480E+01 0.5704167E-02 -0.4135196E-02 0.1568971E-02
105 0.542724 1.704259 0.576824 0.8083572E-02 0.3049828E-01 0.7536965E-03 0.7356591E+00 -0.1462930E+01 0.6017895E-02 -0.4411218E-02 0.1606676E-02
107 2.210520 -1.131021 1.378206 0.2536710E-01 0.9470197E-01 0.1290436E-01 0.1593574E+01 -0.5892933E+01 0.2207177E-01 -0.2046805E-01 0.1603722E-02
108 0.137886 0.136312 -3.037350 0.4827041E-02 0.1881605E-01 0.3860112E-03 0.5049165E+00 -0.2357712E+01 0.3531865E-02 -0.2359716E-02 0.1172149E-02
117 0.550279 -1.696642 -0.518958 0.8146862E-02 0.3129133E-01 0.7790436E-03 0.7263954E+00 -0.1442357E+01 0.6162300E-02 -0.4501768E-02 0.1660533E-02
124 0.172349 -0.168471 2.944519 0.5352340E-02 0.2124308E-01 0.5070788E-03 0.5312536E+00 -0.2816174E+01 0.4010741E-02 -0.2710712E-02 0.1300029E-02
128 0.196651 -2.993432 0.199044 0.5465131E-02 0.2215860E-01 0.4971705E-03 0.5273172E+00 -0.1933224E+01 0.4179958E-02 -0.2820267E-02 0.1359691E-02
133 1.068852 2.202201 -1.416386 0.2528102E-01 0.9713738E-01 0.1196661E-01 0.1544843E+01 -0.2841450E+01 0.2244215E-01 -0.2059995E-01 0.1842198E-02
136 1.792699 1.791319 1.779189 0.1142522E-01 0.5358247E-01 0.1906236E-02 0.7453580E+00 -0.1245138E+01 0.1059450E-01 -0.7793383E-02 0.2801118E-02
137 1.765155 -1.806055 -1.802894 0.1136828E-01 0.5350676E-01 0.1921073E-02 0.7402226E+00 -0.1267476E+01 0.1056808E-01 -0.7759472E-02 0.2808608E-02
138 1.439727 -1.048331 2.213298 0.2503499E-01 0.9540887E-01 0.1076452E-01 0.1547403E+01 -0.2328351E+01 0.2205298E-01 -0.2025373E-01 0.1799242E-02
143 1.161628 1.317882 -2.201849 0.2481691E-01 0.9358617E-01 0.1321900E-01 0.1554704E+01 -0.1752369E+02 0.2166014E-01 -0.1992374E-01 0.1736399E-02
145 2.008816 2.007440 -2.024713 0.1150639E-01 0.4895336E-01 0.1246819E-02 0.8255231E+00 -0.1038789E+01 0.9842732E-02 -0.7447124E-02 0.2395608E-02
146 -2.210987 1.439192 1.039177 0.2518158E-01 0.9595392E-01 0.1087071E-01 0.1553658E+01 -0.2316245E+01 0.2220397E-01 -0.2041946E-01 0.1784510E-02
147 1.306149 1.173464 -2.202399 0.2482342E-01 0.9382683E-01 0.1340558E-01 0.1551394E+01 -0.2979744E+02 0.2170290E-01 -0.1994910E-01 0.1753804E-02
151 1.439567 -2.212898 1.038379 0.2520186E-01 0.9604114E-01 0.1086288E-01 0.1554331E+01 -0.2302769E+01 0.2222685E-01 -0.2044341E-01 0.1783440E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
59 2.398419 -0.019928 -0.006218 0.4068251E-02 0.1599771E-01 0.1209579E-03 0.4465826E+00 -0.2163801E+00 0.2963963E-02 -0.1928500E-02 0.1035463E-02
67 -1.114809 1.132160 -1.139211 0.4708934E-02 0.1749061E-01 0.1123928E-03 0.5212097E+00 -0.2051037E+00 0.3294947E-02 -0.2217241E-02 0.1077706E-02
76 -0.016397 2.395496 -0.004409 0.4076600E-02 0.1604237E-01 0.1214279E-03 0.4468634E+00 -0.2205253E+00 0.2972426E-02 -0.1934260E-02 0.1038166E-02
77 -1.936412 -1.936216 -1.916165 0.1242087E-01 0.5886808E-01 0.1509277E-02 0.7798063E+00 -0.8224329E+00 0.1172408E-01 -0.8731149E-02 0.2992936E-02
78 0.019215 -2.312980 0.008618 0.4570979E-02 0.1863241E-01 0.1537579E-03 0.4656143E+00 -0.3634227E+00 0.3466881E-02 -0.2275660E-02 0.1191221E-02
79 -1.113069 -1.115342 1.094379 0.5164650E-02 0.2031216E-01 0.1502061E-03 0.5235104E+00 -0.1268492E+00 0.3828427E-02 -0.2578815E-02 0.1249612E-02
80 -2.309923 0.022098 0.003314 0.4577532E-02 0.1865558E-01 0.1536480E-03 0.4661476E+00 -0.3605975E+00 0.3471607E-02 -0.2279319E-02 0.1192288E-02
94 0.013678 0.013070 2.329495 0.4592994E-02 0.1847469E-01 0.1590256E-03 0.4733647E+00 -0.3018268E+00 0.3443500E-02 -0.2268329E-02 0.1175171E-02
103 0.041676 0.039425 -2.373289 0.4055624E-02 0.1622057E-01 0.1169528E-03 0.4381705E+00 -0.3413038E+00 0.2999569E-02 -0.1943995E-02 0.1055573E-02
116 1.144684 1.144627 1.127449 0.4936301E-02 0.1825252E-01 0.1219416E-03 0.5402893E+00 -0.1490097E+00 0.3452989E-02 -0.2342847E-02 0.1110142E-02
141 1.134263 -1.113075 -1.141561 0.4709625E-02 0.1748658E-01 0.1123278E-03 0.5214575E+00 -0.2065711E+00 0.3294367E-02 -0.2217090E-02 0.1077277E-02
157 1.979960 1.978613 -1.996200 0.1150496E-01 0.4881931E-01 0.1145854E-02 0.8276187E+00 -0.9561374E+00 0.9820042E-02 -0.7435256E-02 0.2384785E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
60 -1.730936 -0.512168 -1.741484 0.4469234E-01 0.1783909E+00 0.7690296E-01 0.2174181E+01 0.1852381E-01 0.4589239E-01 -0.4718707E-01 -0.1294678E-02
61 -1.741839 0.551105 1.745156 0.4694171E-01 0.1900090E+00 0.8774904E-01 0.2215324E+01 0.1640053E-01 0.4920698E-01 -0.5091171E-01 -0.1704729E-02
62 -3.044006 0.837606 2.023115 0.1622161E+00 0.6289897E+00 0.1395763E+01 0.5285989E+01 0.3793073E-01 0.2433663E+00 -0.3294852E+00 -0.8611888E-01
64 -3.005461 -0.851811 -1.993192 0.1219464E+00 0.4788527E+00 0.7567030E+00 0.4315449E+01 0.2672291E-01 0.1659115E+00 -0.2121098E+00 -0.4619829E-01
66 -3.235294 0.051457 -3.219462 0.2321794E+00 0.8517498E+00 0.2893850E+01 0.7095894E+01 0.1539659E-02 0.3937886E+00 -0.5746397E+00 -0.1808511E+00
68 -3.208326 -3.205916 0.074276 0.2336195E+00 0.8590228E+00 0.2939514E+01 0.7108701E+01 0.1594968E-02 0.3976095E+00 -0.5804633E+00 -0.1828538E+00
71 -2.829469 1.817324 -0.577632 0.1008746E+00 0.4384874E+00 0.5728345E+00 0.3435256E+01 0.2183557E-01 0.1358444E+00 -0.1620670E+00 -0.2622258E-01
72 -3.043863 1.995583 0.876188 0.1003604E+00 0.4163939E+00 0.5371874E+00 0.3586849E+01 0.3699912E-02 0.1316299E+00 -0.1591613E+00 -0.2753142E-01
73 -3.002930 -2.002784 -0.851293 0.1461716E+00 0.5736705E+00 0.1124566E+01 0.4872169E+01 0.4790850E-01 0.2120709E+00 -0.2807242E+00 -0.6865328E-01
74 -2.779126 -1.806870 0.557746 0.1458390E+00 0.6092973E+00 0.1186649E+01 0.4569898E+01 0.1445054E-01 0.2175673E+00 -0.2828103E+00 -0.6524300E-01
82 -2.004393 -3.003514 -0.850967 0.1475532E+00 0.5791419E+00 0.1148083E+01 0.4902404E+01 0.4908030E-01 0.2148231E+00 -0.2848608E+00 -0.7003766E-01
83 -2.017759 -0.860331 -2.987431 0.1325372E+00 0.5207507E+00 0.9084337E+00 0.4559104E+01 0.3486766E-01 0.1857150E+00 -0.2412423E+00 -0.5552731E-01
84 -1.815333 -0.552040 2.769110 0.1353133E+00 0.5670551E+00 0.1012653E+01 0.4333996E+01 0.1047267E-01 0.1969098E+00 -0.2520558E+00 -0.5514602E-01
88 -1.743151 1.766363 0.535724 0.4115097E-01 0.1765659E+00 0.7391313E-01 0.1914284E+01 0.1877527E-01 0.4351087E-01 -0.4288027E-01 0.6306032E-03
89 -1.844942 0.571264 -2.833941 0.1654679E+00 0.6805363E+00 0.1536610E+01 0.5049923E+01 0.1546293E-01 0.2566167E+00 -0.3430993E+00 -0.8648263E-01
92 -2.029618 0.852008 3.046288 0.1612737E+00 0.6267828E+00 0.1380047E+01 0.5253338E+01 0.4285529E-01 0.2416597E+00 -0.3266238E+00 -0.8496403E-01
95 -1.809374 -2.780351 0.559894 0.1466016E+00 0.6124633E+00 0.1199971E+01 0.4585966E+01 0.1508622E-01 0.2191079E+00 -0.2850999E+00 -0.6599205E-01
97 -0.860274 -2.016507 -2.987759 0.1328498E+00 0.5223429E+00 0.9137938E+00 0.4563087E+01 0.3531634E-01 0.1863695E+00 -0.2421533E+00 -0.5578377E-01
99 -1.851647 2.849878 -0.593786 0.1367679E+00 0.5745209E+00 0.1066849E+01 0.4354591E+01 0.1753330E-01 0.1999953E+00 -0.2563604E+00 -0.5636508E-01
100 -0.879528 3.059117 2.036301 0.1202270E+00 0.4928591E+00 0.7805973E+00 0.4094749E+01 0.7285590E-02 0.1662321E+00 -0.2092495E+00 -0.4301734E-01
102 -0.551623 -1.815424 2.769775 0.1348147E+00 0.5647255E+00 0.1004049E+01 0.4325182E+01 0.1039445E-01 0.1958934E+00 -0.2506055E+00 -0.5471207E-01
106 -0.470025 0.482535 0.487050 0.1834820E+00 0.4924906E+00 0.1293324E+01 0.8289678E+01 0.4707074E-02 0.2521896E+00 -0.3812566E+00 -0.1290670E+00
109 -0.853226 -3.004173 -1.993139 0.1202836E+00 0.4718460E+00 0.7331583E+00 0.4280456E+01 0.2593362E-01 0.1627958E+00 -0.2076302E+00 -0.4483433E-01
110 -0.553765 -2.787079 1.813443 0.1247318E+00 0.5184659E+00 0.8422789E+00 0.4138614E+01 0.9098515E-02 0.1758164E+00 -0.2220164E+00 -0.4619994E-01
111 -0.587547 1.828063 -2.850219 0.1007681E+00 0.4347601E+00 0.5678342E+00 0.3458615E+01 0.2310093E-01 0.1351128E+00 -0.1615357E+00 -0.2642282E-01
112 -0.528308 1.756842 1.747758 0.4126812E-01 0.1764020E+00 0.7404773E-01 0.1925163E+01 0.2357207E-01 0.4355045E-01 -0.4300039E-01 0.5500584E-03
113 -0.878027 2.000261 3.047853 0.1021418E+00 0.4195023E+00 0.5542989E+00 0.3666216E+01 0.3515315E-02 0.1339998E+00 -0.1631240E+00 -0.2912423E-01
114 -0.587724 2.844396 -1.863054 0.1239118E+00 0.5323271E+00 0.8786243E+00 0.3986783E+01 0.1718125E-01 0.1771492E+00 -0.2212166E+00 -0.4406743E-01
115 -0.511085 -1.730274 -1.741792 0.4493886E-01 0.1794661E+00 0.7799633E-01 0.2181060E+01 0.1963479E-01 0.4622044E-01 -0.4757436E-01 -0.1353921E-02
118 0.071409 3.262478 3.267290 0.2083710E+00 0.7828990E+00 0.2337221E+01 0.6446186E+01 0.6030684E-02 0.3407628E+00 -0.4858009E+00 -0.1450381E+00
119 0.600518 2.842413 1.820864 0.1170936E+00 0.5009537E+00 0.7781792E+00 0.3855117E+01 0.1676038E-01 0.1639604E+00 -0.2026824E+00 -0.3872199E-01
120 -0.042054 3.281658 -3.270411 0.2088183E+00 0.7830664E+00 0.2345447E+01 0.6467885E+01 0.6216095E-02 0.3415437E+00 -0.4873208E+00 -0.1457771E+00
121 1.762869 0.544447 -1.746337 0.3955055E-01 0.1687271E+00 0.6677342E-01 0.1875063E+01 0.2075243E-01 0.4130344E-01 -0.4042509E-01 0.8783449E-03
122 -0.457975 -0.459258 -0.465003 0.1793273E+00 0.4704734E+00 0.1208839E+01 0.8352612E+01 0.1976461E-02 0.2421490E+00 -0.3666796E+00 -0.1245306E+00
123 0.483235 -0.471455 0.487285 0.1833789E+00 0.4920628E+00 0.1291392E+01 0.8289113E+01 0.4747837E-02 0.2519590E+00 -0.3809022E+00 -0.1289433E+00
125 0.002595 0.001589 2.944654 0.5387070E-02 0.2089251E-01 0.6004265E-03 0.5460222E+00 0.3103863E+01 0.3957409E-02 -0.2691690E-02 0.1265718E-02
126 0.551843 -1.742971 1.746106 0.4699668E-01 0.1903273E+00 0.8804736E-01 0.2215937E+01 0.1679263E-01 0.4929427E-01 -0.5100672E-01 -0.1712444E-02
127 0.050888 -3.234375 -3.218834 0.2321011E+00 0.8517706E+00 0.2892564E+01 0.7091737E+01 0.1632948E-02 0.3936507E+00 -0.5743587E+00 -0.1807080E+00
129 1.994131 -3.043731 0.875521 0.9947146E-01 0.4126251E+00 0.5266768E+00 0.3566331E+01 0.3503847E-02 0.1300858E+00 -0.1570152E+00 -0.2692948E-01
130 0.836263 -3.045208 2.023274 0.1629045E+00 0.6314193E+00 0.1408237E+01 0.5302943E+01 0.3853500E-01 0.2447524E+00 -0.3316500E+00 -0.8689758E-01
131 -0.092092 -3.215979 3.224633 0.2327154E+00 0.8574715E+00 0.2918574E+01 0.7075685E+01 0.1755132E-02 0.3957119E+00 -0.5770559E+00 -0.1813440E+00
132 0.552498 -2.822056 -1.825853 0.1660897E+00 0.6804955E+00 0.1543803E+01 0.5081895E+01 0.1004969E-01 0.2575078E+00 -0.3448918E+00 -0.8738397E-01
134 0.544729 1.760690 -1.745946 0.3947878E-01 0.1683303E+00 0.6644332E-01 0.1873802E+01 0.2087158E-01 0.4119745E-01 -0.4031233E-01 0.8851208E-03
135 0.577228 1.837403 2.832747 0.1299200E+00 0.5528339E+00 0.9642479E+00 0.4154114E+01 0.1794884E-01 0.1878279E+00 -0.2374474E+00 -0.4961947E-01
139 0.852578 -2.030166 3.047406 0.1619284E+00 0.6293984E+00 0.1392663E+01 0.5266950E+01 0.4315932E-01 0.2430252E+00 -0.3287007E+00 -0.8567556E-01
140 0.572572 -1.844353 -2.835940 0.1660866E+00 0.6827920E+00 0.1548483E+01 0.5064647E+01 0.1584778E-01 0.2578862E+00 -0.3450744E+00 -0.8718819E-01
142 2.000084 -0.877410 3.047703 0.1015501E+00 0.4172303E+00 0.5474811E+00 0.3650660E+01 0.3403866E-02 0.1330036E+00 -0.1616997E+00 -0.2869605E-01
144 0.893416 3.055051 -2.013041 0.1185953E+00 0.4819415E+00 0.7592664E+00 0.4093218E+01 0.1727920E-01 0.1625191E+00 -0.2045528E+00 -0.4203370E-01
148 1.253092 1.226196 -2.203494 0.2482537E-01 0.9436609E-01 0.1382289E-01 0.1542730E+01 0.4520116E+02 0.2179357E-01 -0.1999562E-01 0.1797948E-02
149 0.865385 2.022629 -3.068027 0.1274391E+00 0.5197516E+00 0.8832983E+00 0.4278801E+01 0.8157013E-02 0.1792883E+00 -0.2286388E+00 -0.4935044E-01
150 1.815507 -2.827771 -0.576662 0.1001643E+00 0.4351481E+00 0.5635898E+00 0.3421090E+01 0.2218753E-01 0.1345530E+00 -0.1603191E+00 -0.2576603E-01
152 1.766978 -1.742954 0.535921 0.4133184E-01 0.1773972E+00 0.7471031E-01 0.1919292E+01 0.1928581E-01 0.4375274E-01 -0.4315618E-01 0.5965599E-03
153 1.830210 -0.587225 -2.852139 0.1000199E+00 0.4315899E+00 0.5586942E+00 0.3441009E+01 0.2328084E-01 0.1338110E+00 -0.1597245E+00 -0.2591353E-01
154 1.756758 -0.528272 1.747668 0.4127795E-01 0.1763906E+00 0.7405925E-01 0.1926051E+01 0.2364386E-01 0.4355416E-01 -0.4301067E-01 0.5434980E-03
155 2.023822 0.866049 -3.068509 0.1277643E+00 0.5208826E+00 0.8879207E+00 0.4287682E+01 0.8376320E-02 0.1798712E+00 -0.2295218E+00 -0.4965057E-01
156 1.758247 1.757351 -0.525733 0.4378183E-01 0.1756802E+00 0.7358711E-01 0.2133275E+01 0.1379246E-01 0.4489562E-01 -0.4587119E-01 -0.9755729E-03
158 1.856011 2.838380 0.561406 0.1477289E+00 0.6092384E+00 0.1203466E+01 0.4669478E+01 0.9634509E-02 0.2200741E+00 -0.2878386E+00 -0.6776453E-01
159 2.040942 3.045899 -0.850578 0.1437138E+00 0.5620852E+00 0.1078023E+01 0.4834019E+01 0.2669439E-01 0.2068946E+00 -0.2732680E+00 -0.6637334E-01
160 1.837412 0.577886 2.832422 0.1307374E+00 0.5563570E+00 0.9775682E+00 0.4171185E+01 0.1764330E-01 0.1894207E+00 -0.2397521E+00 -0.5033142E-01
161 2.842804 0.600378 1.819634 0.1176397E+00 0.5030733E+00 0.7856752E+00 0.3868758E+01 0.1669394E-01 0.1649401E+00 -0.2041118E+00 -0.3917175E-01
162 2.838807 1.855068 0.560513 0.1472111E+00 0.6070073E+00 0.1194175E+01 0.4659297E+01 0.9641676E-02 0.2190107E+00 -0.2862696E+00 -0.6725887E-01
163 3.046759 2.039796 -0.850428 0.1426816E+00 0.5574700E+00 0.1059780E+01 0.4815838E+01 0.2594741E-01 0.2047735E+00 -0.2701796E+00 -0.6540605E-01
164 3.254792 -3.282002 -0.057864 0.2076832E+00 0.7810680E+00 0.2321701E+01 0.6425791E+01 0.2603255E-02 0.3393021E+00 -0.4833373E+00 -0.1440351E+00
165 3.071102 -2.038004 0.884004 0.1353242E+00 0.5417205E+00 0.9919761E+00 0.4537294E+01 0.1173095E-01 0.1927011E+00 -0.2499721E+00 -0.5727100E-01
166 2.850992 -1.852989 -0.595912 0.1373279E+00 0.5768576E+00 0.1076227E+01 0.4366589E+01 0.1706195E-01 0.2010971E+00 -0.2579798E+00 -0.5688271E-01
167 3.251781 3.251280 0.066893 0.2319697E+00 0.8489339E+00 0.2883782E+01 0.7108721E+01 0.1225233E-02 0.3929404E+00 -0.5736473E+00 -0.1807069E+00
168 3.058501 -0.879712 2.036436 0.1194981E+00 0.4899122E+00 0.7703362E+00 0.4077835E+01 0.6746136E-02 0.1648929E+00 -0.2073078E+00 -0.4241487E-01
169 3.283789 -0.039392 -3.271530 0.2088370E+00 0.7832249E+00 0.2346183E+01 0.6467542E+01 0.6150337E-02 0.3416016E+00 -0.4873971E+00 -0.1457954E+00
170 3.262619 0.073004 3.266047 0.2083610E+00 0.7828241E+00 0.2336915E+01 0.6446289E+01 0.6051496E-02 0.3407336E+00 -0.4857612E+00 -0.1450276E+00
171 -3.282027 3.255924 -0.058134 0.2076975E+00 0.7809723E+00 0.2321622E+01 0.6427315E+01 0.2537745E-02 0.3393102E+00 -0.4833773E+00 -0.1440671E+00
172 -2.786054 -0.551586 1.810567 0.1257248E+00 0.5227101E+00 0.8572969E+00 0.4159624E+01 0.9250742E-02 0.1777132E+00 -0.2247490E+00 -0.4703572E-01
173 -3.215919 -0.093039 3.222863 0.2326935E+00 0.8572770E+00 0.2917629E+01 0.7076183E+01 0.1681239E-02 0.3956399E+00 -0.5769605E+00 -0.1813206E+00
174 -2.824046 0.554472 -1.826446 0.1656046E+00 0.6785728E+00 0.1534216E+01 0.5071513E+01 0.9989247E-02 0.2564868E+00 -0.3433303E+00 -0.8684356E-01
175 -1.723829 -1.724951 -0.537356 0.4580750E-01 0.1834559E+00 0.8170785E-01 0.2202804E+01 0.1094358E-01 0.4741420E-01 -0.4896443E-01 -0.1550231E-02
176 -2.037677 3.070935 0.883494 0.1345961E+00 0.5389495E+00 0.9806737E+00 0.4519798E+01 0.1095881E-01 0.1913225E+00 -0.2479077E+00 -0.5658517E-01
177 0.487345 0.485656 -0.456044 0.1852856E+00 0.4984883E+00 0.1323369E+01 0.8324555E+01 0.3044806E-02 0.2559853E+00 -0.3873484E+00 -0.1313632E+00
178 2.846195 -0.588981 -1.865546 0.1232780E+00 0.5295098E+00 0.8687379E+00 0.3973884E+01 0.1738151E-01 0.1759271E+00 -0.2194767E+00 -0.4354962E-01
179 3.057336 0.893097 -2.013393 0.1194737E+00 0.4853594E+00 0.7713415E+00 0.4114685E+01 0.1823226E-01 0.1641058E+00 -0.2068717E+00 -0.4276593E-01

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 126 1 13 2.391069 2.392967 30
2 102 1 24 1.955999 1.956441 26
3 110 1 26 1.987198 1.987615 25
4 139 1 33 1.895164 1.895604 29
5 130 1 39 1.893600 1.894046 28
6 131 1 41 1.754983 1.754994 23
7 115 2 14 2.411726 2.413262 27
8 140 2 21 1.876378 1.876668 29
9 132 2 28 1.877173 1.877467 28
10 97 2 36 1.973933 1.974501 25
11 109 2 37 2.013200 2.013759 24
12 127 2 42 1.756100 1.756113 24
13 134 3 15 2.454795 2.456872 32
14 111 3 23 2.063669 2.063867 25
15 114 3 25 1.986346 1.986517 25
16 149 3 34 1.985404 1.985708 27
17 144 3 40 2.011501 2.011845 29
18 120 3 43 1.796938 1.796944 24
19 112 4 16 2.437566 2.439431 27
20 135 4 22 1.968920 1.969101 27
21 119 4 27 2.006017 2.006288 25
22 113 4 35 2.069466 2.069747 26
23 100 4 38 2.008117 2.008445 25
24 118 4 44 1.797773 1.797773 22
25 152 5 13 2.434977 2.436990 28
26 166 5 18 1.947477 1.947670 26
27 150 5 28 2.066447 2.066650 27
28 165 5 29 1.962585 1.962858 27
29 129 5 39 2.080296 2.080603 29
30 164 5 45 1.798998 1.799005 23
31 156 6 15 2.420671 2.422271 28
32 162 6 20 1.923777 1.924128 26
33 158 6 27 1.922354 1.922704 26
34 163 6 31 1.945466 1.945999 26
35 159 6 40 1.942468 1.943000 26
36 167 6 46 1.756410 1.756419 23
37 88 7 16 2.436797 2.438798 27
38 71 7 19 2.063586 2.063784 24
39 99 7 25 1.949095 1.949287 27
40 72 7 32 2.076727 2.077030 25
41 176 7 38 1.964703 1.964976 27
42 171 7 47 1.798979 1.798987 23
43 175 8 14 2.404906 2.406681 27
44 74 8 17 1.925250 1.925720 25
45 95 8 26 1.923195 1.923667 25
46 73 8 30 1.935362 1.935920 25
47 82 8 37 1.931631 1.932190 25
48 68 8 48 1.753484 1.753494 21
49 60 9 14 2.414132 2.415654 27
50 174 9 19 1.878299 1.878590 26
51 89 9 23 1.877813 1.878106 27
52 64 9 30 2.007574 2.008133 24
53 83 9 36 1.974949 1.975515 25
54 66 9 49 1.755977 1.755988 23
55 61 10 16 2.391662 2.393537 27
56 172 10 17 1.984011 1.984423 25
57 84 10 24 1.954492 1.954935 25
58 62 10 32 1.895250 1.895697 25
59 92 10 35 1.896808 1.897251 26
60 173 10 50 1.755027 1.755036 21
61 154 11 13 2.437614 2.439483 28
62 161 11 20 2.004246 2.004519 26
63 160 11 22 1.966430 1.966612 26
64 168 11 29 2.010561 2.010891 25
65 142 11 33 2.071717 2.071998 26
66 170 11 51 1.797794 1.797795 22
67 121 12 15 2.453874 2.455960 31
68 178 12 18 1.988396 1.988570 26
69 153 12 21 2.066609 2.066807 26
70 179 12 31 2.008605 2.008949 27
71 155 12 34 1.984417 1.984721 26
72 169 12 52 1.796896 1.796901 23
73 123 13 53 1.704391 1.704397 23
74 122 14 53 1.715219 1.715220 23
75 148 15 34 2.643031 2.644839 29
76 177 15 53 1.700176 1.700179 23
77 106 16 53 1.704138 1.704143 21
78 125 22 24 3.296520 3.300917 35

Timing

Factor
Cpu 264262.52
System 591.33
Elapsed 266339.21


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