GENERAL INFO

Title: /AsTaW As01Ta07W05O40-1H-iso-199705080
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114731
Program: ADF 2019
Author: Buils, Jordi
Formula: HAsO40Ta7W5
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 0.70
System 0.04
Elapsed 11.32

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.36
System 0.06
Elapsed 2.20

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.45
System 0.07
Elapsed 3.43

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.91
System 0.04
Elapsed 1.73

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.44
System 0.08
Elapsed 3.00

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -383.7070 eV
Kinetic Energy 434.3678 eV
Coulomb (Steric+OrbInt) Energy -2.5066 eV
XC Energy -443.1124 eV
Solvation -95.5555 eV
Total Bonding Energy -490.5138 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000062517
Orthogonalized Fragments: 0.00043582897770
SCF: 0.00030873185759

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
-5.59921080 3.94590958 -10.23224526 12.31341574

Quadrupole moment

XX YY ZZ XY XZ YZ
14.59367320 -25.43603315 10.90319584 25.57929469 -8.21969298 -40.17296790

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.848932 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.758 42.021 239.923 331.701
Internal Energy (kcal.mol-1): 0.889 0.889 127.831 129.608
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 229.969 235.931
G (kJ.mol-1 // kcal.mol-1) -47196.4 // -11280.2

QTAIM

Geometry in the CP search

Atom x y z
Ta 0.100478 -2.576108 2.607360
Ta -0.114986 2.610515 2.622165
Ta -2.534476 2.521183 0.149246
Ta -2.569625 -0.105071 -2.605957
Ta -2.596396 0.129177 2.646382
Ta 2.569470 -0.107724 2.619813
Ta 2.591674 0.108135 -2.579413
W -0.102527 -2.572234 -2.569170
W 0.122109 2.566724 -2.587769
W 2.588777 -2.581045 0.125089
W 2.585174 2.559666 -0.085820
W -2.585347 -2.543603 -0.083542
O 0.974362 -0.957738 1.003332
O -0.983142 -0.971692 -0.988364
O 0.988615 0.985435 -0.987981
O -1.012619 1.002810 0.965279
O -3.085314 -1.199139 1.135216
O 3.038534 -1.218131 -1.159217
O -3.055181 1.212955 -1.207303
O 3.083799 1.193084 1.121852
O 1.146154 -1.213881 -3.064071
O 1.222662 1.224829 3.094278
O -1.117090 1.203609 -3.103245
O -1.225992 -1.214897 3.095660
O -1.092823 3.007483 -1.183811
O -1.195324 -3.046479 1.105435
O 1.203309 3.050497 1.114585
O 1.143150 -3.015175 -1.154310
O 3.475881 -1.579977 1.471046
O -3.444040 -1.568162 -1.537240
O 3.470921 1.558971 -1.517039
O -3.505653 1.549328 1.515879
O 1.566467 -1.574295 3.498395
O 1.516005 1.559850 -3.480221
O -1.551831 1.568590 3.516694
O -1.475062 -1.580704 -3.482418
O -1.514529 -3.424017 -1.532137
O -1.537410 3.515318 1.498801
O 1.548538 -3.472590 1.457750
O 1.552791 3.422291 -1.549098
O -0.215961 -3.895169 3.790332
O 0.233364 -3.841442 -3.736573
O -0.192529 3.832449 -3.765411
O 0.230735 3.900588 3.825382
O 3.774736 -3.821288 -0.254120
O 3.788643 3.808850 0.205185
O -3.836398 3.936776 -0.261928
O -3.783624 -3.800586 0.194560
O -3.804267 0.191751 -3.875456
O -3.881764 -0.203246 3.858310
O 3.886115 0.195307 3.808148
O 3.840131 -0.219136 -3.829571
As -0.001221 0.010702 0.002449
H -4.377363 3.790656 -1.061136

Total CPs

Type CP Number
3,-3 54
3,+1 40
3,+3 13
3,-1 80

CP type: (3,-3) Atom

CP # x y z rho
1 0.100478 -2.576108 2.607360 0.3882647E+07
2 -0.114986 2.610515 2.622165 0.3882647E+07
3 -2.534476 2.521183 0.149246 0.3882646E+07
4 -2.569625 -0.105071 -2.605957 0.3882646E+07
5 -2.596396 0.129177 2.646382 0.3882647E+07
6 2.569470 -0.107724 2.619813 0.3882646E+07
7 2.591674 0.108135 -2.579413 0.3882646E+07
8 -0.102527 -2.572234 -2.569170 0.4361415E+07
9 0.122109 2.566724 -2.587769 0.4361415E+07
10 2.588777 -2.581045 0.125089 0.4361415E+07
11 2.585174 2.559666 -0.085820 0.4361415E+07
12 -2.585347 -2.543603 -0.083542 0.4361415E+07
13 0.974362 -0.957738 1.003332 0.3190207E+03
14 -0.983142 -0.971692 -0.988364 0.3190263E+03
15 0.988615 0.985435 -0.987981 0.3190240E+03
16 -1.012619 1.002810 0.965279 0.3189705E+03
17 -3.085314 -1.199139 1.135216 0.3188666E+03
18 3.038534 -1.218131 -1.159217 0.3188425E+03
19 -3.055181 1.212955 -1.207303 0.3188580E+03
20 3.083799 1.193084 1.121852 0.3188599E+03
21 1.146154 -1.213881 -3.064071 0.3188506E+03
22 1.222662 1.224829 3.094278 0.3188119E+03
23 -1.117090 1.203609 -3.103245 0.3188448E+03
24 -1.225992 -1.214897 3.095660 0.3188109E+03
25 -1.092823 3.007483 -1.183811 0.3188749E+03
26 -1.195324 -3.046479 1.105435 0.3188590E+03
27 1.203309 3.050497 1.114585 0.3188604E+03
28 1.143150 -3.015175 -1.154310 0.3188559E+03
29 3.475881 -1.579977 1.471046 0.3189108E+03
30 -3.444040 -1.568162 -1.537240 0.3188902E+03
31 3.470921 1.558971 -1.517039 0.3188903E+03
32 -3.505653 1.549328 1.515879 0.3188783E+03
33 1.566467 -1.574295 3.498395 0.3188500E+03
34 1.516005 1.559850 -3.480221 0.3188976E+03
35 -1.551831 1.568590 3.516694 0.3188407E+03
36 -1.475062 -1.580704 -3.482418 0.3189018E+03
37 -1.514529 -3.424017 -1.532137 0.3189167E+03
38 -1.537410 3.515318 1.498801 0.3188846E+03
39 1.548538 -3.472590 1.457750 0.3189055E+03
40 1.552791 3.422291 -1.549098 0.3189123E+03
41 -0.215961 -3.895169 3.790332 0.3190883E+03
42 0.233364 -3.841442 -3.736573 0.3192201E+03
43 -0.192529 3.832449 -3.765411 0.3192178E+03
44 0.230735 3.900588 3.825382 0.3190927E+03
45 3.774736 -3.821288 -0.254120 0.3192151E+03
46 3.788643 3.808850 0.205185 0.3192107E+03
47 -3.836398 3.936776 -0.261928 0.3186452E+03
48 -3.783624 -3.800586 0.194560 0.3192112E+03
49 -3.804267 0.191751 -3.875456 0.3191058E+03
50 -3.881764 -0.203246 3.858310 0.3190934E+03
51 3.886115 0.195307 3.808148 0.3190909E+03
52 3.840131 -0.219136 -3.829571 0.3191020E+03
53 -0.001221 0.010702 0.002449 0.4276085E+05
54 -4.377363 3.790656 -1.061136 0.4684530E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -2.212583 1.019637 1.476022 0.2552675E-01 0.9580214E-01 0.1036859E-01 0.1591832E+01 -0.2119107E+01 0.2232123E-01 -0.2069192E-01 0.1629309E-02
57 0.546370 -1.661592 -0.520733 0.8425988E-02 0.3258393E-01 0.8677113E-03 0.7378665E+00 -0.1473484E+01 0.6432430E-02 -0.4718877E-02 0.1713553E-02
58 -2.186261 -1.066637 -1.421680 0.2627873E-01 0.1013244E+00 0.1349718E-01 0.1579694E+01 -0.3218299E+01 0.2355664E-01 -0.2178217E-01 0.1774470E-02
59 1.682755 -0.548960 -0.545721 0.8103111E-02 0.3078458E-01 0.7676611E-03 0.7317559E+00 -0.1462890E+01 0.6069381E-02 -0.4442615E-02 0.1626765E-02
60 -0.131593 -0.143124 -3.009696 0.5210730E-02 0.2053912E-01 0.4959698E-03 0.5254471E+00 -0.3587130E+01 0.3872862E-02 -0.2610945E-02 0.1261917E-02
61 -2.986425 -0.062712 -0.097487 0.4881757E-02 0.1898921E-01 0.4464522E-03 0.5097999E+00 -0.8179942E+01 0.3568231E-02 -0.2389159E-02 0.1179072E-02
62 1.806477 1.788452 1.776164 0.1139163E-01 0.5375522E-01 0.1926191E-02 0.7393251E+00 -0.1257673E+01 0.1061514E-01 -0.7791483E-02 0.2823661E-02
63 2.201862 1.087871 -1.392313 0.2614012E-01 0.1005403E+00 0.1354967E-01 0.1578044E+01 -0.3528137E+01 0.2336743E-01 -0.2159978E-01 0.1767651E-02
64 0.555873 -0.535826 -1.697005 0.8059673E-02 0.3071706E-01 0.7509046E-03 0.7268239E+00 -0.1442539E+01 0.6049756E-02 -0.4420246E-02 0.1629509E-02
66 0.188738 -2.986476 0.194257 0.5522454E-02 0.2234420E-01 0.5198118E-03 0.5321107E+00 -0.2059616E+01 0.4219432E-02 -0.2852815E-02 0.1366617E-02
67 -1.689816 0.543421 -0.588343 0.8325157E-02 0.3133468E-01 0.7752471E-03 0.7520417E+00 -0.1434388E+01 0.6204322E-02 -0.4574973E-02 0.1629349E-02
75 -2.018585 -2.014700 -2.048340 0.1197144E-01 0.5444782E-01 0.1623793E-02 0.7928849E+00 -0.1087593E+01 0.1087342E-01 -0.8134890E-02 0.2738533E-02
77 -0.034243 0.037795 3.000688 0.4357589E-02 0.1634226E-01 0.3231115E-03 0.4902054E+00 -0.5279660E+01 0.3057505E-02 -0.2029444E-02 0.1028061E-02
80 -1.804986 -1.785151 1.778854 0.1137808E-01 0.5368386E-01 0.1922821E-02 0.7388414E+00 -0.1259262E+01 0.1059997E-01 -0.7778977E-02 0.2820994E-02
82 -1.714887 -0.521895 0.550104 0.7938001E-02 0.3019205E-01 0.7324513E-03 0.7209510E+00 -0.1453290E+01 0.5938967E-02 -0.4329921E-02 0.1609047E-02
87 -1.173034 1.352021 2.207916 0.2387186E-01 0.8865671E-01 0.1170575E-01 0.1538315E+01 -0.1153411E+02 0.2045870E-01 -0.1875322E-01 0.1705477E-02
90 0.518938 1.691677 0.554855 0.8252617E-02 0.3139709E-01 0.8123980E-03 0.7396789E+00 -0.1483529E+01 0.6200506E-02 -0.4551739E-02 0.1648768E-02
91 -1.746886 1.765106 -1.811275 0.1171386E-01 0.5552373E-01 0.2049305E-02 0.7498387E+00 -0.1249884E+01 0.1098870E-01 -0.8096465E-02 0.2892234E-02
95 -1.391720 -1.073275 -2.211749 0.2549366E-01 0.9717537E-01 0.1210901E-01 0.1565948E+01 -0.2913025E+01 0.2253638E-01 -0.2077891E-01 0.1757465E-02
96 -0.160845 -2.968702 -0.164660 0.5643730E-02 0.2298457E-01 0.6302400E-03 0.5363569E+00 -0.4084517E+01 0.4344425E-02 -0.2942708E-02 0.1401717E-02
97 -1.317269 -2.173456 -1.152808 0.2754824E-01 0.1115178E+00 0.1790602E-01 0.1552717E+01 -0.6555574E+01 0.2580111E-01 -0.2372277E-01 0.2078333E-02
100 -0.596693 -0.531844 1.706849 0.7498117E-02 0.2774469E-01 0.6161051E-03 0.7134336E+00 -0.1448885E+01 0.5448866E-02 -0.3961558E-02 0.1487308E-02
102 -1.020701 2.213235 1.463298 0.2521191E-01 0.9422580E-01 0.1004864E-01 0.1585330E+01 -0.2126693E+01 0.2192842E-01 -0.2030040E-01 0.1628027E-02
104 -0.543626 0.542958 -1.713644 0.7986744E-02 0.3028190E-01 0.7258232E-03 0.7261835E+00 -0.1436357E+01 0.5963241E-02 -0.4356009E-02 0.1607232E-02
105 -0.532286 -1.672728 0.552932 0.8292473E-02 0.3167999E-01 0.8172887E-03 0.7389837E+00 -0.1469347E+01 0.6255457E-02 -0.4590916E-02 0.1664541E-02
108 -0.521618 1.661223 -0.545218 0.9107402E-02 0.3533670E-01 0.1005911E-02 0.7745415E+00 -0.1457262E+01 0.7029856E-02 -0.5225537E-02 0.1804319E-02
114 2.202560 -1.061322 1.418527 0.2475046E-01 0.9410427E-01 0.1116341E-01 0.1539251E+01 -0.2765567E+01 0.2171947E-01 -0.1991286E-01 0.1806603E-02
117 1.403840 1.080903 -2.205174 0.2576724E-01 0.9855201E-01 0.1266010E-01 0.1571789E+01 -0.3103373E+01 0.2287963E-01 -0.2112125E-01 0.1758377E-02
119 -0.180358 2.976421 0.204824 0.5600652E-02 0.2211654E-01 0.5046363E-03 0.5503349E+00 -0.2021796E+01 0.4193235E-02 -0.2857337E-02 0.1335899E-02
123 0.155972 0.129561 -3.009655 0.5213885E-02 0.2052528E-01 0.4987937E-03 0.5263321E+00 -0.3790199E+01 0.3871009E-02 -0.2610699E-02 0.1260310E-02
126 0.528876 0.611575 1.704701 0.7537290E-02 0.2783534E-01 0.6215494E-03 0.7173130E+00 -0.1451278E+01 0.5471167E-02 -0.3983499E-02 0.1487668E-02
130 1.053498 -2.188553 1.413178 0.2478044E-01 0.9428920E-01 0.1127614E-01 0.1539334E+01 -0.2825904E+01 0.2176248E-01 -0.1995265E-01 0.1809825E-02
131 0.210752 2.961131 -0.191395 0.5715075E-02 0.2342358E-01 0.6274249E-03 0.5374399E+00 -0.3055443E+01 0.4428462E-02 -0.3001029E-02 0.1427433E-02
136 1.301097 2.181120 -1.195196 0.2781334E-01 0.1138844E+00 0.1901230E-01 0.1544913E+01 -0.9005413E+01 0.2631163E-01 -0.2415216E-01 0.2159469E-02
141 1.700753 0.544359 0.549680 0.8137204E-02 0.3106932E-01 0.7732853E-03 0.7301409E+00 -0.1450061E+01 0.6123428E-02 -0.4479526E-02 0.1643903E-02
150 1.767151 -1.777804 -1.783828 0.1203043E-01 0.5860953E-01 0.2281585E-02 0.7426433E+00 -0.1248203E+01 0.1158184E-01 -0.8511292E-02 0.3070545E-02
153 2.014584 -2.020641 2.014535 0.1148028E-01 0.4906825E-01 0.1287931E-02 0.8204770E+00 -0.1060581E+01 0.9855516E-02 -0.7443969E-02 0.2411547E-02
154 1.144020 -1.340427 2.219498 0.2516598E-01 0.9450699E-01 0.1314366E-01 0.1575816E+01 -0.8339500E+01 0.2195640E-01 -0.2028605E-01 0.1670346E-02
156 2.046914 2.008863 -2.047039 0.1203168E-01 0.5452752E-01 0.1626232E-02 0.7983764E+00 -0.1086355E+01 0.1090182E-01 -0.8171750E-02 0.2730065E-02
168 2.991517 -0.165412 0.147420 0.5083399E-02 0.2020369E-01 0.4578785E-03 0.5125933E+00 -0.2727689E+01 0.3798793E-02 -0.2546664E-02 0.1252129E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 0.015798 2.310191 0.020994 0.4698200E-02 0.1924245E-01 0.1649366E-03 0.4719601E+00 -0.3261767E+00 0.3585478E-02 -0.2360343E-02 0.1225135E-02
65 -2.385594 -0.003904 -0.022780 0.4235894E-02 0.1692654E-01 0.1334632E-03 0.4514609E+00 -0.1982703E+00 0.3139493E-02 -0.2047351E-02 0.1092142E-02
78 -1.949171 -1.940260 -1.976880 0.1194787E-01 0.5397107E-01 0.1323153E-02 0.7972649E+00 -0.8813963E+00 0.1078806E-01 -0.8083359E-02 0.2704704E-02
88 -1.116346 1.083552 -1.180885 0.5047177E-02 0.1892763E-01 0.1296396E-03 0.5406685E+00 -0.5723622E-01 0.3581004E-02 -0.2430100E-02 0.1150904E-02
103 -1.142789 -1.089595 1.154114 0.4726464E-02 0.1756471E-01 0.1130672E-03 0.5222351E+00 -0.8578949E-01 0.3309657E-02 -0.2228135E-02 0.1081522E-02
106 -0.040473 0.043548 2.412001 0.3838516E-02 0.1480595E-01 0.1021899E-03 0.4379749E+00 -0.1418303E+00 0.2737851E-02 -0.1774215E-02 0.9636358E-03
110 1.120676 1.123379 1.154494 0.4783703E-02 0.1776823E-01 0.1162263E-03 0.5267153E+00 -0.1727792E+00 0.3351322E-02 -0.2260586E-02 0.1090736E-02
111 0.014218 -2.295124 0.023715 0.4544900E-02 0.1854396E-01 0.1516307E-03 0.4633949E+00 -0.3695965E+00 0.3448709E-02 -0.2261428E-02 0.1187281E-02
121 1.970514 -1.975556 1.973935 0.1147543E-01 0.4880579E-01 0.1133310E-02 0.8243092E+00 -0.9270948E+00 0.9810592E-02 -0.7419737E-02 0.2390855E-02
135 0.008787 0.000468 -2.352246 0.4329665E-02 0.1730045E-01 0.1329363E-03 0.4581204E+00 -0.2733991E+00 0.3213645E-02 -0.2102178E-02 0.1111467E-02
137 1.124084 -1.101519 -1.129425 0.4903613E-02 0.1873934E-01 0.1286031E-03 0.5204582E+00 -0.9613749E-01 0.3529600E-02 -0.2374365E-02 0.1155235E-02
142 2.349714 -0.015990 0.002960 0.4305104E-02 0.1730150E-01 0.1360963E-03 0.4537697E+00 -0.2972941E+00 0.3210704E-02 -0.2096033E-02 0.1114671E-02
165 1.974643 1.934567 -1.974081 0.1200670E-01 0.5402768E-01 0.1318871E-02 0.8029768E+00 -0.8825832E+00 0.1081224E-01 -0.8117554E-02 0.2694683E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
68 -1.767228 0.552755 1.768195 0.3818236E-01 0.1628882E+00 0.6146017E-01 0.1831589E+01 0.1625245E-01 0.3957904E-01 -0.3843604E-01 0.1143005E-02
69 -3.068816 0.879384 2.042807 0.1131248E+00 0.4661323E+00 0.6883324E+00 0.3911712E+01 0.6813783E-02 0.1536627E+00 -0.1907923E+00 -0.3712962E-01
70 -3.232002 -3.222075 0.065600 0.2305240E+00 0.8444507E+00 0.2847029E+01 0.7072382E+01 0.2189228E-02 0.3895867E+00 -0.5680607E+00 -0.1784740E+00
71 -3.024989 -2.015346 -0.857733 0.1412846E+00 0.5534424E+00 0.1038816E+01 0.4771979E+01 0.2627665E-01 0.2022827E+00 -0.2662048E+00 -0.6392211E-01
72 -2.800835 1.821319 -0.573052 0.1349327E+00 0.5805639E+00 0.1053759E+01 0.4213325E+01 0.2313570E-01 0.1986816E+00 -0.2522223E+00 -0.5354068E-01
73 -3.039463 1.995063 0.877219 0.1448539E+00 0.5745307E+00 0.1134236E+01 0.4792003E+01 0.1721771E-01 0.2104698E+00 -0.2773070E+00 -0.6683715E-01
74 -3.230690 3.254157 -0.089505 0.1338614E+00 0.5298506E+00 0.9791669E+00 0.4555666E+01 0.1117508E+00 0.1888844E+00 -0.2453061E+00 -0.5642172E-01
76 -2.838677 -1.821693 0.568162 0.1638187E+00 0.6702927E+00 0.1495523E+01 0.5042211E+01 0.1396717E-01 0.2525386E+00 -0.3375041E+00 -0.8496548E-01
79 -0.585286 -2.814092 1.811049 0.1076790E+00 0.4653540E+00 0.6555169E+00 0.3608953E+01 0.1956840E-01 0.1475357E+00 -0.1787329E+00 -0.3119720E-01
81 0.581723 2.832383 1.823895 0.1045973E+00 0.4504340E+00 0.6122947E+00 0.3552355E+01 0.2399552E-01 0.1417432E+00 -0.1708780E+00 -0.2913473E-01
83 -1.866079 -0.584494 2.875170 0.1288976E+00 0.5476960E+00 0.9477055E+00 0.4138232E+01 0.1765808E-01 0.1857199E+00 -0.2345157E+00 -0.4879587E-01
84 -1.983022 -0.884188 -3.057111 0.1115264E+00 0.4607695E+00 0.6721370E+00 0.3864492E+01 0.1578315E-01 0.1509883E+00 -0.1867841E+00 -0.3579588E-01
85 -2.843845 -0.572581 1.847630 0.9930022E-01 0.4286267E+00 0.5480530E+00 0.3423348E+01 0.2199844E-01 0.1325769E+00 -0.1579971E+00 -0.2542020E-01
86 -1.736802 -0.521976 -1.758072 0.4234803E-01 0.1815294E+00 0.7908108E-01 0.1953087E+01 0.1386362E-01 0.4502751E-01 -0.4467267E-01 0.3548393E-03
89 -1.798464 0.589029 -2.857129 0.1138240E+00 0.4903396E+00 0.7352778E+00 0.3756985E+01 0.1370700E-01 0.1584815E+00 -0.1943782E+00 -0.3589664E-01
92 -2.034797 0.892674 3.095943 0.1290284E+00 0.5188949E+00 0.8962745E+00 0.4375311E+01 0.9441917E-02 0.1810795E+00 -0.2324352E+00 -0.5135571E-01
93 -1.736304 1.727954 0.542067 0.5638708E-01 0.2436365E+00 0.1543742E+00 0.2345148E+01 0.1744434E-01 0.6441289E-01 -0.6791667E-01 -0.3503777E-02
94 -1.839034 -2.798735 0.550397 0.1577890E+00 0.6499148E+00 0.1387983E+01 0.4885224E+01 0.9996872E-02 0.2406099E+00 -0.3187412E+00 -0.7813124E-01
98 -1.750402 -1.723162 -0.526664 0.4392614E-01 0.1760651E+00 0.7406407E-01 0.2140318E+01 0.1869860E-01 0.4504565E-01 -0.4607503E-01 -0.1029382E-02
99 -1.768611 2.767417 -0.558198 0.1129560E+00 0.4852296E+00 0.7188706E+00 0.3748418E+01 0.1865498E-01 0.1566567E+00 -0.1920061E+00 -0.3534935E-01
101 -1.995275 3.039224 0.866691 0.1400645E+00 0.5707872E+00 0.1075711E+01 0.4560571E+01 0.1009245E-01 0.2035943E+00 -0.2644919E+00 -0.6089755E-01
107 -0.853214 -3.007808 -2.006888 0.1415907E+00 0.5574333E+00 0.1050377E+01 0.4754938E+01 0.4614341E-01 0.2033456E+00 -0.2673328E+00 -0.6398724E-01
109 -0.876798 2.050287 3.084332 0.1265374E+00 0.5102644E+00 0.8610283E+00 0.4307079E+01 0.7249040E-02 0.1766170E+00 -0.2256678E+00 -0.4905085E-01
112 -0.473834 -0.462754 -0.474774 0.1829007E+00 0.4877937E+00 0.1279220E+01 0.8325353E+01 0.4500274E-02 0.2505095E+00 -0.3790707E+00 -0.1285611E+00
113 -0.833870 -2.033722 -3.040542 0.1509774E+00 0.5857831E+00 0.1194101E+01 0.5035737E+01 0.2690783E-01 0.2205409E+00 -0.2946360E+00 -0.7409514E-01
115 -0.532555 -1.737375 -1.743843 0.4431438E-01 0.1783232E+00 0.7591227E-01 0.2144436E+01 0.1290372E-01 0.4565398E-01 -0.4672716E-01 -0.1073180E-02
116 -0.604021 -1.850135 2.857268 0.1319676E+00 0.5585011E+00 0.9943703E+00 0.4220540E+01 0.1684429E-01 0.1912992E+00 -0.2429731E+00 -0.5167392E-01
118 -0.525757 2.787683 -1.835999 0.1536714E+00 0.6299374E+00 0.1308807E+01 0.4822855E+01 0.1912802E-01 0.2315769E+00 -0.3056695E+00 -0.7409257E-01
120 -0.866629 3.082299 2.023393 0.1143915E+00 0.4706038E+00 0.7034386E+00 0.3947121E+01 0.7189663E-02 0.1558311E+00 -0.1940112E+00 -0.3818012E-01
122 0.017323 -0.001948 -3.010479 0.5228991E-02 0.2027232E-01 0.5589389E-03 0.5354755E+00 0.4764793E+01 0.3831025E-02 -0.2593970E-02 0.1237054E-02
124 -0.551400 1.769671 1.757014 0.3763788E-01 0.1598152E+00 0.5905314E-01 0.1822652E+01 0.1638875E-01 0.3877283E-01 -0.3759188E-01 0.1180955E-02
125 -0.489087 0.489534 0.463663 0.1797657E+00 0.4760619E+00 0.1222220E+01 0.8288220E+01 0.9577963E-02 0.2437481E+00 -0.3684806E+00 -0.1247326E+00
127 -0.537904 1.835827 -2.848806 0.1516484E+00 0.6197206E+00 0.1265131E+01 0.4795278E+01 0.1190432E-01 0.2271089E+00 -0.2992877E+00 -0.7217880E-01
128 -0.068013 -2.970764 -0.069440 0.5652178E-02 0.2244701E-01 0.6960362E-03 0.5505725E+00 0.3535423E+01 0.4256114E-02 -0.2900476E-02 0.1355638E-02
129 -0.068609 -3.284533 3.242765 0.2072010E+00 0.7789482E+00 0.2310620E+01 0.6418363E+01 0.2255326E-02 0.3381402E+00 -0.4815434E+00 -0.1434032E+00
132 0.077988 2.966502 -0.057365 0.5738751E-02 0.2260724E-01 0.7178078E-03 0.5606966E+00 0.2524866E+01 0.4296032E-02 -0.2940254E-02 0.1355778E-02
133 -0.046818 3.249874 -3.223220 0.2313285E+00 0.8498454E+00 0.2875791E+01 0.7068412E+01 0.1625010E-02 0.3919350E+00 -0.5714086E+00 -0.1794736E+00
134 0.069978 3.303580 3.268674 0.2084767E+00 0.7793108E+00 0.2332869E+01 0.6481343E+01 0.2361359E-02 0.3403426E+00 -0.4858576E+00 -0.1455150E+00
138 0.469042 -0.455877 0.485232 0.1851664E+00 0.4968569E+00 0.1318359E+01 0.8342930E+01 0.2559781E-02 0.2555279E+00 -0.3868416E+00 -0.1313137E+00
139 0.545218 1.741232 -1.753548 0.4484666E-01 0.1809021E+00 0.7840313E-01 0.2156352E+01 0.1355045E-01 0.4640405E-01 -0.4758256E-01 -0.1178519E-02
140 0.475014 0.480878 -0.474482 0.1828846E+00 0.4876905E+00 0.1278827E+01 0.8325892E+01 0.5093099E-02 0.2504675E+00 -0.3790124E+00 -0.1285449E+00
143 0.864064 -3.037246 1.992753 0.1061908E+00 0.4392505E+00 0.6062750E+00 0.3735761E+01 0.5469128E-02 0.1415807E+00 -0.1733488E+00 -0.3176809E-01
144 0.561785 -2.791183 -1.813308 0.1417095E+00 0.5932131E+00 0.1116110E+01 0.4474395E+01 0.1452910E-01 0.2094634E+00 -0.2706235E+00 -0.6116014E-01
145 2.029867 -0.885529 3.073944 0.1284967E+00 0.5180133E+00 0.8907758E+00 0.4352698E+01 0.1162078E-01 0.1802837E+00 -0.2310641E+00 -0.5078038E-01
146 0.594567 1.872523 2.863334 0.1251049E+00 0.5321837E+00 0.8897375E+00 0.4052055E+01 0.2055159E-01 0.1785488E+00 -0.2240518E+00 -0.4550292E-01
147 0.864370 2.020568 -3.046766 0.1459118E+00 0.5688041E+00 0.1111671E+01 0.4899303E+01 0.2444766E-01 0.2109150E+00 -0.2796290E+00 -0.6871397E-01
148 0.881926 3.003739 -2.025838 0.1361660E+00 0.5329003E+00 0.9600661E+00 0.4660315E+01 0.3944574E-01 0.1922952E+00 -0.2513653E+00 -0.5907011E-01
149 0.562779 -1.843732 -2.818957 0.1525835E+00 0.6259414E+00 0.1286895E+01 0.4796513E+01 0.1066554E-01 0.2294209E+00 -0.3023565E+00 -0.7293555E-01
151 0.522174 -1.727322 1.767269 0.4077610E-01 0.1746597E+00 0.7231614E-01 0.1905885E+01 0.1711147E-01 0.4298001E-01 -0.4229508E-01 0.6849222E-03
152 0.877604 -2.037046 3.068136 0.1269821E+00 0.5127082E+00 0.8695832E+00 0.4311687E+01 0.9580255E-02 0.1775613E+00 -0.2269455E+00 -0.4938421E-01
155 1.752597 1.738412 -0.527792 0.4422963E-01 0.1777470E+00 0.7553286E-01 0.2144535E+01 0.1383456E-01 0.4550719E-01 -0.4657763E-01 -0.1070442E-02
157 1.746941 -1.735737 0.554121 0.4072706E-01 0.1624218E+00 0.6112438E-01 0.2045380E+01 0.1763048E-01 0.4091256E-01 -0.4121967E-01 -0.3071146E-03
158 1.843769 2.808095 0.555051 0.1583917E+00 0.6551447E+00 0.1402409E+01 0.4877119E+01 0.1192509E-01 0.2423249E+00 -0.3208636E+00 -0.7853873E-01
159 2.027738 2.999488 -0.861825 0.1283343E+00 0.5019397E+00 0.8426222E+00 0.4482627E+01 0.3287421E-01 0.1774070E+00 -0.2293290E+00 -0.5192205E-01
160 1.824069 -0.592627 -2.824355 0.1135531E+00 0.4908849E+00 0.7347828E+00 0.3737935E+01 0.1364184E-01 0.1582681E+00 -0.1938150E+00 -0.3554691E-01
161 1.732350 -0.516774 1.772134 0.4226134E-01 0.1815821E+00 0.7906375E-01 0.1945863E+01 0.1736593E-01 0.4498593E-01 -0.4457633E-01 0.4095943E-03
162 1.750308 0.531174 -1.744537 0.4256347E-01 0.1828639E+00 0.8015082E-01 0.1955301E+01 0.1340324E-01 0.4537539E-01 -0.4503481E-01 0.3405783E-03
163 1.850807 0.600588 2.862136 0.1352135E+00 0.5699835E+00 0.1042775E+01 0.4306434E+01 0.1361677E-01 0.1972721E+00 -0.2520483E+00 -0.5477622E-01
164 2.014265 0.875260 -3.043994 0.1164865E+00 0.4783837E+00 0.7352188E+00 0.4002177E+01 0.1853378E-01 0.1595046E+00 -0.1994133E+00 -0.3990870E-01
166 2.022921 -3.041342 0.834967 0.1555383E+00 0.6098204E+00 0.1285145E+01 0.5083237E+01 0.3140025E-01 0.2307976E+00 -0.3091402E+00 -0.7834253E-01
167 2.837818 1.825813 0.558664 0.1604903E+00 0.6546943E+00 0.1428563E+01 0.4988722E+01 0.1146823E-01 0.2452027E+00 -0.3267318E+00 -0.8152913E-01
169 2.813918 -1.851559 -0.558905 0.1463459E+00 0.6064949E+00 0.1187748E+01 0.4617641E+01 0.1266224E-01 0.2177731E+00 -0.2839226E+00 -0.6614942E-01
170 3.047629 -2.036680 0.843628 0.1612050E+00 0.6225015E+00 0.1374053E+01 0.5285711E+01 0.3280335E-01 0.2408487E+00 -0.3260720E+00 -0.8522333E-01
171 3.234661 3.233842 0.070293 0.2304666E+00 0.8447016E+00 0.2846663E+01 0.7067347E+01 0.2250144E-02 0.3895252E+00 -0.5678751E+00 -0.1783498E+00
172 3.035097 -0.882933 2.006110 0.1005232E+00 0.4175667E+00 0.5390001E+00 0.3586450E+01 0.6627729E-02 0.1319937E+00 -0.1595957E+00 -0.2760203E-01
173 2.816724 -0.595657 -1.823952 0.1207765E+00 0.5214986E+00 0.8397203E+00 0.3899397E+01 0.1246184E-01 0.1716469E+00 -0.2129191E+00 -0.4127220E-01
174 3.262319 -0.066703 -3.250918 0.2087582E+00 0.7870938E+00 0.2353424E+01 0.6431704E+01 0.2104741E-02 0.3421137E+00 -0.4874540E+00 -0.1453403E+00
175 3.276601 0.054137 3.258126 0.2074767E+00 0.7813802E+00 0.2320592E+01 0.6412582E+01 0.2539713E-02 0.3390077E+00 -0.4826704E+00 -0.1436627E+00
176 3.045085 0.875960 -2.008621 0.1219008E+00 0.4974702E+00 0.8061488E+00 0.4151361E+01 0.2389781E-01 0.1689608E+00 -0.2135540E+00 -0.4459324E-01
177 2.830472 0.580694 1.826288 0.1047232E+00 0.4535025E+00 0.6178533E+00 0.3535396E+01 0.1630357E-01 0.1423884E+00 -0.1714011E+00 -0.2901274E-01
178 -4.252374 3.821725 -0.878468 0.3373691E+00 -0.1710921E+01 0.6280691E+01 -0.6585044E+01 0.2155607E-03 0.1842836E+00 -0.7962975E+00 -0.6120139E+00
179 -3.232966 0.053489 -3.287844 0.2094027E+00 0.7899497E+00 0.2371662E+01 0.6441457E+01 0.1957082E-02 0.3436761E+00 -0.4898648E+00 -0.1461887E+00
180 -3.286893 -0.048622 3.297568 0.2084757E+00 0.7799362E+00 0.2333782E+01 0.6476094E+01 0.2739882E-02 0.3404452E+00 -0.4859063E+00 -0.1454611E+00
181 -3.020128 -0.878893 -2.032594 0.1188811E+00 0.4840457E+00 0.7628176E+00 0.4091801E+01 0.1828263E-01 0.1632001E+00 -0.2053887E+00 -0.4218865E-01
182 -2.819304 0.594173 -1.862761 0.1261690E+00 0.5296814E+00 0.8986734E+00 0.4129077E+01 0.6311494E-02 0.1794092E+00 -0.2263981E+00 -0.4698886E-01
183 -2.008368 -2.992415 -0.850521 0.1229964E+00 0.4795508E+00 0.7657541E+00 0.4371187E+01 0.2541838E-01 0.1672670E+00 -0.2146464E+00 -0.4737935E-01
184 0.077910 -3.257265 -3.199246 0.2316205E+00 0.8492825E+00 0.2879135E+01 0.7087982E+01 0.1279079E-02 0.3923679E+00 -0.5724151E+00 -0.1800472E+00
185 3.039203 2.017925 -0.847175 0.1385521E+00 0.5407241E+00 0.9922904E+00 0.4727804E+01 0.2045952E-01 0.1966389E+00 -0.2580968E+00 -0.6145788E-01
186 3.228939 -3.250550 -0.078856 0.2313757E+00 0.8437325E+00 0.2859815E+01 0.7122045E+01 0.2212357E-02 0.3910013E+00 -0.5710694E+00 -0.1800681E+00
187 1.818949 -2.795166 -0.554139 0.1275518E+00 0.5285292E+00 0.8807338E+00 0.4213941E+01 0.1180219E-01 0.1808878E+00 -0.2296433E+00 -0.4875551E-01

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 151 1 13 2.440430 2.442422 27
2 116 1 24 1.962359 1.962538 27
3 79 1 26 2.038659 2.038866 27
4 152 1 33 1.986629 1.986922 26
5 143 1 39 2.054790 2.055077 26
6 129 1 41 1.799855 1.799861 24
7 115 2 14 2.415816 2.417412 30
8 149 2 21 1.910303 1.910649 27
9 144 2 28 1.936424 1.936890 27
10 113 2 36 1.923800 1.924273 27
11 107 2 37 1.948004 1.948584 27
12 184 2 42 1.756855 1.756865 21
13 139 3 15 2.410525 2.412205 31
14 127 3 23 1.912959 1.913290 28
15 118 3 25 1.908252 1.908592 27
16 147 3 34 1.937321 1.937835 26
17 148 3 40 1.964099 1.964654 28
18 133 3 43 1.757242 1.757249 23
19 124 4 16 2.477041 2.478753 32
20 146 4 22 1.983008 1.983174 26
21 81 4 27 2.050435 2.050637 24
22 109 4 35 1.987539 1.987844 27
23 120 4 38 2.025810 2.025975 27
24 134 4 44 1.797649 1.797655 27
25 157 5 13 2.452096 2.453691 27
26 169 5 18 1.925943 1.926312 25
27 187 5 28 1.978678 1.979075 24
28 170 5 29 1.897548 1.897969 26
29 166 5 39 1.911265 1.911761 25
30 186 5 45 1.757413 1.757422 21
31 155 6 15 2.416837 2.418318 27
32 167 6 20 1.890674 1.890969 26
33 158 6 27 1.895110 1.895426 27
34 185 6 31 1.958144 1.958661 24
35 159 6 40 1.987742 1.988283 23
36 171 6 46 1.758830 1.758841 24
37 93 7 16 2.299438 2.301289 28
38 72 7 19 1.955203 1.955468 26
39 99 7 25 2.022842 2.023146 28
40 73 7 32 1.937879 1.938224 25
41 101 7 38 1.950319 1.950660 27
42 74 7 47 1.966715 1.967917 25
43 98 8 14 2.420055 2.421568 30
44 76 8 17 1.882265 1.882555 28
45 94 8 26 1.897028 1.897344 29
46 71 8 30 1.949891 1.950421 26
47 183 8 37 2.005046 2.005589 24
48 70 8 48 1.758754 1.758767 24
49 86 9 14 2.425813 2.427883 27
50 182 9 19 1.982219 1.982345 25
51 89 9 23 2.017373 2.017676 25
52 181 9 30 2.011813 2.012154 24
53 84 9 36 2.035619 2.035908 27
54 179 9 49 1.795571 1.795578 23
55 68 10 16 2.469351 2.471175 29
56 85 10 17 2.070529 2.070725 29
57 83 10 24 1.971394 1.971576 25
58 69 10 32 2.030176 2.030361 25
59 92 10 35 1.980017 1.980316 27
60 180 10 50 1.797622 1.797627 22
61 161 11 13 2.424851 2.426907 27
62 177 11 20 2.049518 2.049716 24
63 163 11 22 1.953127 1.953314 25
64 172 11 29 2.075760 2.076060 25
65 145 11 33 1.982108 1.982404 28
66 175 11 51 1.799311 1.799316 23
67 162 12 15 2.423243 2.425306 27
68 173 12 18 1.993896 1.994180 25
69 160 12 21 2.017956 2.018246 25
70 176 12 31 2.001659 2.001993 25
71 164 12 34 2.018909 2.019243 24
72 174 12 52 1.796843 1.796847 22
73 138 13 53 1.700414 1.700420 24
74 112 14 53 1.706158 1.706159 23
75 140 15 53 1.706116 1.706119 22
76 125 16 53 1.712964 1.712980 24
77 122 21 23 3.311808 3.315948 35
78 132 25 27 3.249107 3.253010 35
79 128 26 28 3.252059 3.257697 35
80 178 47 54 0.976077 0.976203 17

Timing

Factor
Cpu 223705.01
System 554.54
Elapsed 225419.71


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