GENERAL INFO

Title: /AsTaW As01Ta03W08O39-2H-iso-241920
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114732
Program: ADF 2019
Author: Buils, Jordi
Formula: H2AsO39Ta3W8
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( PBEc PBEx )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM
Temperature 298.150000 K
Pressure 1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: -8
Multiplicity: 1

Solvation input

Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 1.93000 Å
Dielectric Constant (EPSL) 78.39000
COSMO equation is solved iteratively- conjugate-gradient
Maximun of Iterations for Charges (NCIX) 1000
Criterion for Charge convergence (CCNV) 1.0E-08
Geometry-dependent empirical factor 0.00000

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.68
System 0.05
Elapsed 4.30

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.35
System 0.06
Elapsed 2.23

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.45
System 0.07
Elapsed 3.03

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.90
System 0.04
Elapsed 1.60

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.45
System 0.06
Elapsed 3.44

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -373.9854 eV
Kinetic Energy 417.7885 eV
Coulomb (Steric+OrbInt) Energy -15.9336 eV
XC Energy -419.6077 eV
Solvation -75.8751 eV
Total Bonding Energy -467.6133 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000062094
Orthogonalized Fragments: 0.00042404223425
SCF: 0.00031591159843

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
-6.09633759 -5.66227052 -4.42454333 9.42354621

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.24030541 6.02116041 -9.70233437 26.16725554 -3.37152158 -6.92695013

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 4.084848 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.559 41.769 229.967 321.295
Internal Energy (kcal.mol-1): 0.889 0.889 131.359 133.137
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 219.140 225.102
G (kJ.mol-1 // kcal.mol-1) -44959.1 // -10745.5

QTAIM

Geometry in the CP search

Atom x y z
W 0.118400 -2.576944 2.566022
W 0.117431 2.502374 -2.543883
W 2.526410 -2.590974 0.021517
W 2.589941 2.551513 -0.072552
W -2.570423 2.510506 0.097077
W -2.605681 -2.511060 -0.083059
W -2.550213 -0.213713 -2.658591
W -2.542945 0.145935 2.612655
As -0.081610 -0.059195 -0.037271
Ta -0.088949 2.593904 2.578606
Ta 2.568630 -0.128165 2.595146
Ta 2.642296 0.077893 -2.611280
O 0.930285 -1.015452 0.956122
O -1.082732 -1.017501 -1.018493
O 0.948174 0.921011 -0.989301
O -0.993180 0.962892 1.002337
O -3.031643 -1.112358 1.152814
O 3.145185 -1.222731 -1.149314
O -2.982886 1.110924 -1.048543
O 3.094101 1.228201 1.173289
O 1.387219 -1.319033 -3.201419
O 1.181920 1.198023 3.081085
O -1.187886 1.137750 -2.991715
O -1.194993 -1.144783 3.032562
O -1.156975 3.003302 -1.140375
O -1.217647 -2.970687 1.205333
O 1.187437 3.073199 1.115698
O 1.170785 -3.067003 -1.091362
O 3.369160 -1.593242 1.527696
O -3.468598 -1.578907 -1.539452
O 3.437841 1.572119 -1.482390
O -3.458439 1.506668 1.571098
O 1.421934 -1.557302 3.498947
O 1.474508 1.509705 -3.462489
O -1.579845 1.513872 3.499493
O -1.879244 -1.395345 -3.784341
O -1.568314 -3.649078 -1.290146
O -1.586658 3.428284 1.495579
O 1.457427 -3.461378 1.567559
O 1.491159 3.392332 -1.531418
O -0.280187 -3.790672 3.764113
O 3.943802 -0.082045 -3.829540
O -0.244220 3.728535 -3.739586
O 0.196494 3.879296 3.797784
O 3.721098 -3.866120 -0.197981
O 3.764411 3.823752 0.193634
O -3.816549 3.698027 -0.256117
O -3.877794 -3.658338 0.274867
O -3.934923 0.391108 -3.567350
O -3.785003 -0.230773 3.787958
O 3.829352 0.133603 3.842513
H 1.075731 -1.934698 -2.482675
H -0.596697 -3.402332 -1.250361

Total CPs

Type CP Number
3,-3 53
3,+1 39
3,+3 11
3,-1 79

CP type: (3,-3) Atom

CP # x y z rho
1 0.118400 -2.576944 2.566022 0.4361414E+07
2 0.117431 2.502374 -2.543883 0.4361414E+07
3 2.526410 -2.590974 0.021517 0.4361415E+07
4 2.589941 2.551513 -0.072552 0.4361415E+07
5 -2.570423 2.510506 0.097077 0.4361414E+07
6 -2.605681 -2.511060 -0.083059 0.4361414E+07
7 -2.550213 -0.213713 -2.658591 0.4361415E+07
8 -2.542945 0.145935 2.612655 0.4361414E+07
9 -0.081610 -0.059195 -0.037271 0.4276087E+05
10 -0.088949 2.593904 2.578606 0.3882646E+07
11 2.568630 -0.128165 2.595146 0.3882646E+07
12 2.642296 0.077893 -2.611280 0.3882647E+07
13 0.930285 -1.015452 0.956122 0.3190263E+03
14 -1.082732 -1.017501 -1.018493 0.3190709E+03
15 0.948174 0.921011 -0.989301 0.3190236E+03
16 -0.993180 0.962892 1.002337 0.3189988E+03
17 -3.031643 -1.112358 1.152814 0.3188782E+03
18 3.145185 -1.222731 -1.149314 0.3188295E+03
19 -2.982886 1.110924 -1.048543 0.3189570E+03
20 3.094101 1.228201 1.173289 0.3188508E+03
21 1.387219 -1.319033 -3.201419 0.3186505E+03
22 1.181920 1.198023 3.081085 0.3188249E+03
23 -1.187886 1.137750 -2.991715 0.3188241E+03
24 -1.194993 -1.144783 3.032562 0.3188665E+03
25 -1.156975 3.003302 -1.140375 0.3188532E+03
26 -1.217647 -2.970687 1.205333 0.3188573E+03
27 1.187437 3.073199 1.115698 0.3188469E+03
28 1.170785 -3.067003 -1.091362 0.3191134E+03
29 3.369160 -1.593242 1.527696 0.3188967E+03
30 -3.468598 -1.578907 -1.539452 0.3189075E+03
31 3.437841 1.572119 -1.482390 0.3189119E+03
32 -3.458439 1.506668 1.571098 0.3189243E+03
33 1.421934 -1.557302 3.498947 0.3189115E+03
34 1.474508 1.509705 -3.462489 0.3189039E+03
35 -1.579845 1.513872 3.499493 0.3189223E+03
36 -1.879244 -1.395345 -3.784341 0.3192414E+03
37 -1.568314 -3.649078 -1.290146 0.3187118E+03
38 -1.586658 3.428284 1.495579 0.3189113E+03
39 1.457427 -3.461378 1.567559 0.3189438E+03
40 1.491159 3.392332 -1.531418 0.3189264E+03
41 -0.280187 -3.790672 3.764113 0.3192517E+03
42 3.943802 -0.082045 -3.829540 0.3191180E+03
43 -0.244220 3.728535 -3.739586 0.3192587E+03
44 0.196494 3.879296 3.797784 0.3191077E+03
45 3.721098 -3.866120 -0.197981 0.3192063E+03
46 3.764411 3.823752 0.193634 0.3192419E+03
47 -3.816549 3.698027 -0.256117 0.3192261E+03
48 -3.877794 -3.658338 0.274867 0.3192631E+03
49 -3.934923 0.391108 -3.567350 0.3192095E+03
50 -3.785003 -0.230773 3.787958 0.3192537E+03
51 3.829352 0.133603 3.842513 0.3191115E+03
52 1.075731 -1.934698 -2.482675 0.4421811E+00
53 -0.596697 -3.402332 -1.250361 0.4345982E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -2.253071 -1.172818 -1.367094 0.3092968E-01 0.1281788E+00 0.2324911E-01 0.1638410E+01 -0.5063784E+01 0.3011353E-01 -0.2818236E-01 0.1931174E-02
56 0.508830 1.683923 0.524771 0.7507154E-02 0.2885287E-01 0.6418243E-03 0.6874109E+00 -0.1408746E+01 0.5635219E-02 -0.4057220E-02 0.1577998E-02
58 -2.924320 -0.322012 -0.293604 0.6422153E-02 0.2698485E-01 0.6098358E-03 0.5666232E+00 -0.1429939E+01 0.5134568E-02 -0.3522924E-02 0.1611644E-02
62 -2.942636 0.251660 0.317891 0.6727073E-02 0.2875373E-01 0.7949486E-03 0.5745078E+00 -0.1749394E+01 0.5480590E-02 -0.3772747E-02 0.1707842E-02
67 -1.675963 0.497462 -0.497276 0.1041490E-01 0.4002283E-01 0.1405854E-02 0.8551920E+00 -0.1570080E+01 0.8096604E-02 -0.6187502E-02 0.1909102E-02
69 -2.204386 1.273380 1.207964 0.2796101E-01 0.1109784E+00 0.1740116E-01 0.1599421E+01 -0.5075293E+01 0.2589228E-01 -0.2403996E-01 0.1852320E-02
71 1.393244 2.124113 -1.045364 0.2620416E-01 0.1007693E+00 0.1308518E-01 0.1580891E+01 -0.2998455E+01 0.2343260E-01 -0.2167288E-01 0.1759720E-02
73 3.042795 -0.051553 0.067301 0.4600274E-02 0.1794682E-01 0.4076290E-03 0.4885758E+00 -0.1101666E+02 0.3356485E-02 -0.2226267E-02 0.1130219E-02
77 -1.801606 -1.714858 1.782874 0.1265306E-01 0.6359701E-01 0.2685409E-02 0.7444505E+00 -0.1245508E+01 0.1257220E-01 -0.9245153E-02 0.3327050E-02
79 -0.234154 -0.490666 -3.073199 0.2885895E-02 0.1097915E-01 0.1016270E-03 0.3671516E+00 -0.1416756E+01 0.1997817E-02 -0.1250847E-02 0.7469702E-03
80 -0.598118 0.505194 -1.660647 0.9058915E-02 0.3521030E-01 0.1032659E-02 0.7704368E+00 -0.1497181E+01 0.6998689E-02 -0.5194802E-02 0.1803887E-02
81 -1.700848 -0.523565 0.553669 0.9597414E-02 0.3682835E-01 0.1149063E-02 0.8110008E+00 -0.1519761E+01 0.7382552E-02 -0.5558015E-02 0.1824537E-02
84 -0.349771 -1.183041 -2.731466 0.3272564E-02 0.1271661E-01 0.1184622E-03 0.3908907E+00 -0.1332142E+01 0.2326552E-02 -0.1473951E-02 0.8526006E-03
90 0.288365 -1.552343 -1.752277 0.5849780E-02 0.2281732E-01 0.6065535E-03 0.5735630E+00 -0.2762677E+01 0.4348185E-02 -0.2992041E-02 0.1356144E-02
91 -0.561279 -0.566500 1.674132 0.8642351E-02 0.3389361E-01 0.9027173E-03 0.7399718E+00 -0.1427179E+01 0.6693949E-02 -0.4914494E-02 0.1779455E-02
93 -0.569990 1.631487 -0.535612 0.8715021E-02 0.3359549E-01 0.9006915E-03 0.7570296E+00 -0.1444286E+01 0.6658948E-02 -0.4919023E-02 0.1739925E-02
96 -1.760837 1.717444 -1.721991 0.1199411E-01 0.5915878E-01 0.2346446E-02 0.7320495E+00 -0.1266526E+01 0.1166426E-01 -0.8538828E-02 0.3125433E-02
98 -0.628001 -1.652730 0.540937 0.9250676E-02 0.3516994E-01 0.1048328E-02 0.7987251E+00 -0.1520100E+01 0.7032120E-02 -0.5271755E-02 0.1760365E-02
102 -1.050650 1.434726 2.219491 0.2488656E-01 0.9447081E-01 0.1048421E-01 0.1547357E+01 -0.2295683E+01 0.2183597E-01 -0.2005424E-01 0.1781733E-02
103 0.533100 0.504058 1.706410 0.7488650E-02 0.2821083E-01 0.6128223E-03 0.7001695E+00 -0.1407775E+01 0.5524820E-02 -0.3996933E-02 0.1527887E-02
104 -0.233504 -2.314456 -1.080788 0.8217625E-02 0.3269754E-01 0.1100821E-02 0.7052481E+00 -0.1890536E+01 0.6410418E-02 -0.4646451E-02 0.1763967E-02
106 0.091716 -2.955020 0.176948 0.5301696E-02 0.2150201E-01 0.5079836E-03 0.5166052E+00 -0.2546261E+01 0.4046504E-02 -0.2717505E-02 0.1328999E-02
109 1.962170 -2.033966 2.050219 0.1202238E-01 0.5382764E-01 0.1634679E-02 0.8077157E+00 -0.1106049E+01 0.1078283E-01 -0.8108755E-02 0.2674077E-02
110 2.017697 1.972778 -2.031860 0.1181456E-01 0.5349576E-01 0.1600948E-02 0.7894476E+00 -0.1105567E+01 0.1067563E-01 -0.7977322E-02 0.2698309E-02
111 -1.047060 2.170740 1.443830 0.2633434E-01 0.1007177E+00 0.1252077E-01 0.1594820E+01 -0.2571973E+01 0.2347905E-01 -0.2177868E-01 0.1700367E-02
113 -0.198507 2.973610 0.205710 0.5525778E-02 0.2226604E-01 0.5274930E-03 0.5345141E+00 -0.2187982E+01 0.4206904E-02 -0.2847297E-02 0.1359607E-02
114 1.388144 -1.051751 2.190652 0.2388114E-01 0.9005210E-01 0.9416922E-02 0.1515460E+01 -0.2251899E+01 0.2069495E-01 -0.1887687E-01 0.1818076E-02
117 1.888400 -1.827672 -1.773754 0.1266499E-01 0.5761251E-01 0.2436027E-02 0.8230716E+00 -0.1358000E+01 0.1157789E-01 -0.8752644E-02 0.2825242E-02
122 2.114341 -1.053394 1.439466 0.2625608E-01 0.1007250E+00 0.1303251E-01 0.1586812E+01 -0.2944224E+01 0.2344716E-01 -0.2171306E-01 0.1734098E-02
124 2.170806 1.006966 -1.433842 0.2407220E-01 0.9091213E-01 0.1041451E-01 0.1521193E+01 -0.2771884E+01 0.2091431E-01 -0.1910059E-01 0.1813724E-02
126 0.514803 -0.806035 -1.782290 0.5139152E-02 0.1971528E-01 0.3449411E-03 0.5349287E+00 -0.1568060E+01 0.3725308E-02 -0.2521796E-02 0.1203512E-02
128 1.706685 -0.582239 -0.571878 0.7308132E-02 0.2764486E-01 0.5850786E-03 0.6860295E+00 -0.1400386E+01 0.5397692E-02 -0.3884170E-02 0.1513522E-02
129 0.097063 -0.092462 2.980938 0.5034621E-02 0.1975380E-01 0.4643759E-03 0.5159097E+00 -0.4034914E+01 0.3716933E-02 -0.2495415E-02 0.1221518E-02
136 0.159377 2.970914 -0.161697 0.5607786E-02 0.2287396E-01 0.6089605E-03 0.5332418E+00 -0.3245656E+01 0.4320550E-02 -0.2922609E-02 0.1397940E-02
139 0.384267 -1.748557 -0.650489 0.7792810E-02 0.2984206E-01 0.8586784E-03 0.7073069E+00 -0.1748033E+01 0.5853156E-02 -0.4245796E-02 0.1607359E-02
142 1.698740 0.510357 0.561682 0.6912690E-02 0.2617751E-01 0.5242504E-03 0.6603335E+00 -0.1399898E+01 0.5083163E-02 -0.3621949E-02 0.1461214E-02
144 1.358805 -2.219557 1.051216 0.2673990E-01 0.1037086E+00 0.1376808E-01 0.1588783E+01 -0.2924064E+01 0.2415021E-01 -0.2237326E-01 0.1776947E-02
149 1.460580 0.947759 -2.189450 0.2495162E-01 0.9533857E-01 0.1043475E-01 0.1539959E+01 -0.2185721E+01 0.2200716E-01 -0.2017967E-01 0.1827486E-02
152 1.788829 1.798288 1.780401 0.1138688E-01 0.5333011E-01 0.1899127E-02 0.7447009E+00 -0.1256641E+01 0.1054314E-01 -0.7753758E-02 0.2789385E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -1.145020 -1.099647 1.165482 0.5471099E-02 0.2141712E-01 0.1657652E-03 0.5465665E+00 -0.6633166E-01 0.4057265E-02 -0.2760250E-02 0.1297015E-02
59 -1.118105 1.110185 -1.131377 0.5499656E-02 0.2144801E-01 0.1657723E-03 0.5505355E+00 -0.2363737E+00 0.4066665E-02 -0.2771326E-02 0.1295339E-02
63 -2.285230 -0.014263 0.055070 0.5605705E-02 0.2323558E-01 0.2408627E-03 0.5246184E+00 -0.4090749E+00 0.4380505E-02 -0.2952116E-02 0.1428389E-02
87 1.117893 1.081818 1.099434 0.4345838E-02 0.1618109E-01 0.9607753E-04 0.4928648E+00 -0.1558260E+00 0.3029145E-02 -0.2013015E-02 0.1016129E-02
100 1.021392 -1.122929 -1.280299 0.4181582E-02 0.1573694E-01 0.1106965E-03 0.4752557E+00 -0.5544380E+00 0.2934451E-02 -0.1934667E-02 0.9997835E-03
105 -0.099450 -2.349223 -0.065941 0.4451508E-02 0.1803626E-01 0.1446320E-03 0.4602337E+00 -0.3416979E+00 0.3351915E-02 -0.2194763E-02 0.1157151E-02
123 0.030489 -0.011189 2.355068 0.4306068E-02 0.1718641E-01 0.1345157E-03 0.4569789E+00 -0.2343337E+00 0.3191644E-02 -0.2086686E-02 0.1104958E-02
130 2.364821 -0.019529 0.019648 0.3776791E-02 0.1504186E-01 0.9827724E-04 0.4196139E+00 -0.2151576E+00 0.2769967E-02 -0.1779469E-02 0.9904976E-03
151 0.005937 2.278268 0.021421 0.4482068E-02 0.1818104E-01 0.1419640E-03 0.4618049E+00 -0.2988876E+00 0.3380010E-02 -0.2214761E-02 0.1165249E-02
159 1.889730 -1.955574 1.970350 0.1199306E-01 0.5337917E-01 0.1316272E-02 0.8111937E+00 -0.8515483E+00 0.1070073E-01 -0.8056668E-02 0.2644062E-02
160 1.939411 1.884847 -1.947067 0.1177748E-01 0.5286294E-01 0.1257809E-02 0.7947229E+00 -0.8483974E+00 0.1056097E-01 -0.7906195E-02 0.2654771E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
57 -1.815319 2.757563 -0.560713 0.1398155E+00 0.5755265E+00 0.1074410E+01 0.4509619E+01 0.1287803E-01 0.2040630E+00 -0.2642443E+00 -0.6018135E-01
60 -3.243117 3.151169 -0.092615 0.2313973E+00 0.8540228E+00 0.2884421E+01 0.7037326E+01 0.9731996E-02 0.3927553E+00 -0.5720049E+00 -0.1792496E+00
61 -2.945591 0.009916 0.063818 0.6964574E-02 0.2765225E-01 0.1188769E-02 0.6329561E+00 0.7499112E+00 0.5337986E-02 -0.3762909E-02 0.1575077E-02
64 -3.213664 -0.056647 3.247081 0.2351104E+00 0.8690665E+00 0.2991281E+01 0.7101441E+01 0.1177203E-02 0.4019954E+00 -0.5867243E+00 -0.1847288E+00
65 -3.298160 0.112429 -3.147882 0.2279091E+00 0.8448463E+00 0.2807779E+01 0.6935935E+01 0.2127101E-01 0.3849660E+00 -0.5587204E+00 -0.1737544E+00
66 -1.781321 -0.597815 -1.796026 0.5239918E-01 0.2097779E+00 0.1149900E+00 0.2410243E+01 0.1497479E-01 0.5603031E-01 -0.5961614E-01 -0.3585832E-02
68 -3.013216 0.868420 2.045822 0.1433986E+00 0.5627416E+00 0.1077927E+01 0.4810747E+01 0.5112783E-01 0.2065906E+00 -0.2724958E+00 -0.6590518E-01
70 0.240404 -1.348555 -1.901390 0.5916563E-02 0.2329865E-01 0.8055731E-03 0.5724420E+00 0.1401396E+01 0.4438823E-02 -0.3052982E-02 0.1385841E-02
72 -3.292489 -3.130698 0.108545 0.2355007E+00 0.8818409E+00 0.3034255E+01 0.7017943E+01 0.1140749E-02 0.4048364E+00 -0.5892125E+00 -0.1843761E+00
74 -2.776695 1.756582 -0.516326 0.1755712E+00 0.7285542E+00 0.1755348E+01 0.5206828E+01 0.1264141E-01 0.2794864E+00 -0.3768342E+00 -0.9734784E-01
75 -1.747449 1.702568 0.541370 0.4787583E-01 0.1923821E+00 0.9083132E-01 0.2261045E+01 0.3725061E-01 0.5018803E-01 -0.5228054E-01 -0.2092512E-02
76 -3.023611 1.969620 0.878657 0.1268385E+00 0.4900680E+00 0.8161135E+00 0.4502377E+01 0.3001064E-01 0.1736143E+00 -0.2247116E+00 -0.5109729E-01
78 -3.045796 -2.004950 -0.860578 0.1468683E+00 0.5773169E+00 0.1142178E+01 0.4879916E+01 0.6822770E-01 0.2136052E+00 -0.2828812E+00 -0.6927600E-01
82 -2.186263 -0.851570 -3.263599 0.2264945E+00 0.8826823E+00 0.2867831E+01 0.6570091E+01 0.1502874E-01 0.3887514E+00 -0.5568321E+00 -0.1680808E+00
83 -2.786188 -0.521249 1.835694 0.1245883E+00 0.5183587E+00 0.8421625E+00 0.4131535E+01 0.6887471E-02 0.1756272E+00 -0.2216647E+00 -0.4603750E-01
85 -2.018930 0.876975 3.070989 0.1626033E+00 0.6329941E+00 0.1407334E+01 0.5273463E+01 0.4292492E-01 0.2445853E+00 -0.3309221E+00 -0.8633679E-01
86 -2.765084 0.482340 -1.805365 0.8781962E-01 0.3711056E+00 0.3945209E+00 0.3221822E+01 0.7652062E-03 0.1116691E+00 -0.1305618E+00 -0.1889271E-01
88 -1.821669 -0.544225 2.818158 0.1501779E+00 0.6297155E+00 0.1268196E+01 0.4643145E+01 0.2058635E-01 0.2267801E+00 -0.2961313E+00 -0.6935121E-01
89 -1.823984 0.504309 -2.819148 0.1368675E+00 0.5672322E+00 0.1038144E+01 0.4415901E+01 0.1581164E-01 0.1989071E+00 -0.2560061E+00 -0.5709904E-01
92 -1.734991 0.542066 1.769281 0.4875781E-01 0.1956798E+00 0.9499638E-01 0.2291610E+01 0.1311899E-01 0.5129755E-01 -0.5367514E-01 -0.2377592E-02
94 -2.033815 -3.099647 -0.715671 0.1418043E+00 0.5258708E+00 0.1017228E+01 0.5053003E+01 0.1124253E+00 0.1983629E+00 -0.2652581E+00 -0.6689521E-01
95 -1.863317 -2.739447 0.600876 0.1375352E+00 0.5705186E+00 0.1043355E+01 0.4426220E+01 0.1835106E-01 0.2003048E+00 -0.2579799E+00 -0.5767515E-01
97 -1.806303 -1.723870 -0.536366 0.5510135E-01 0.2189336E+00 0.1262052E+00 0.2511333E+01 0.1844643E-01 0.5939791E-01 -0.6406242E-01 -0.4664504E-02
99 -2.035941 2.983158 0.841917 0.1448314E+00 0.5722091E+00 0.1103575E+01 0.4810196E+01 0.2596943E-01 0.2100531E+00 -0.2770539E+00 -0.6700082E-01
101 0.033756 2.972554 -0.032732 0.5628021E-02 0.2223816E-01 0.6952913E-03 0.5517898E+00 0.2807000E+01 0.4217644E-02 -0.2875746E-02 0.1341897E-02
107 0.001574 -3.289928 -1.191056 0.3429728E-01 0.1021069E+00 0.4821386E-01 0.2443379E+01 0.6802660E-02 0.2741307E-01 -0.2929940E-01 -0.1886338E-02
108 -0.594178 -2.768000 1.840175 0.1373665E+00 0.5795864E+00 0.1054964E+01 0.4348068E+01 0.1651600E-01 0.2016011E+00 -0.2583056E+00 -0.5670451E-01
112 -0.875710 2.016866 3.051683 0.1047854E+00 0.4336910E+00 0.5913017E+00 0.3700559E+01 0.5653480E-02 0.1391526E+00 -0.1698825E+00 -0.3072987E-01
115 -0.576479 -1.814506 2.797708 0.1212690E+00 0.5031092E+00 0.7904665E+00 0.4069433E+01 0.1041208E-01 0.1691586E+00 -0.2125399E+00 -0.4338129E-01
116 -0.255296 -1.334993 -3.460266 0.4420637E-02 0.1603013E-01 0.4688203E-03 0.5118596E+00 0.1000490E+00 0.3013571E-02 -0.2019609E-02 0.9939618E-03
118 1.756174 0.481806 -1.764621 0.3636653E-01 0.1519327E+00 0.5339038E-01 0.1810499E+01 0.1734949E-01 0.3678353E-01 -0.3558389E-01 0.1199638E-02
119 -0.880377 3.022807 1.998233 0.1143705E+00 0.4699760E+00 0.7062545E+00 0.3951186E+01 0.8467176E-02 0.1557028E+00 -0.1939116E+00 -0.3820878E-01
120 -0.527694 1.739435 1.751794 0.4074503E-01 0.1739665E+00 0.7177506E-01 0.1911050E+01 0.2475214E-01 0.4284686E-01 -0.4220209E-01 0.6447664E-03
121 -0.569727 -0.518780 -0.509292 0.1862046E+00 0.4946299E+00 0.1310951E+01 0.8458954E+01 0.2552173E-01 0.2567738E+00 -0.3898901E+00 -0.1331163E+00
125 -0.522049 0.431382 0.462657 0.1773709E+00 0.4637343E+00 0.1171783E+01 0.8320471E+01 0.1988009E-02 0.2380594E+00 -0.3601852E+00 -0.1221258E+00
127 -0.096088 -3.232171 3.212829 0.2348382E+00 0.8677256E+00 0.2982979E+01 0.7098697E+01 0.1933485E-02 0.4012760E+00 -0.5856206E+00 -0.1843446E+00
131 -0.577862 1.773147 -2.765762 0.1390302E+00 0.5912868E+00 0.1089252E+01 0.4348407E+01 0.1260351E-01 0.2056793E+00 -0.2635369E+00 -0.5785759E-01
132 0.068573 -2.020623 -1.027802 0.8760996E-02 0.3374444E-01 0.1889858E-02 0.7603263E+00 0.6285843E+00 0.6693106E-02 -0.4950102E-02 0.1743004E-02
133 1.711794 -0.555895 1.737094 0.3719735E-01 0.1568965E+00 0.5673697E-01 0.1820483E+01 0.4288459E-01 0.3805056E-01 -0.3687699E-01 0.1173569E-02
134 -0.076892 3.164417 -3.189474 0.2354711E+00 0.8722006E+00 0.3006384E+01 0.7094028E+01 0.1414956E-02 0.4031757E+00 -0.5883013E+00 -0.1851256E+00
135 -0.562155 2.750242 -1.795424 0.1332412E+00 0.5563608E+00 0.9723579E+00 0.4305145E+01 0.1033466E-01 0.1925274E+00 -0.2459645E+00 -0.5343717E-01
137 0.063710 3.284540 3.233766 0.2101917E+00 0.7889698E+00 0.2377679E+01 0.6490013E+01 0.4723466E-02 0.3448460E+00 -0.4924495E+00 -0.1476035E+00
138 0.518556 1.674982 -1.730421 0.5021636E-01 0.2009060E+00 0.1017559E+00 0.2344385E+01 0.1393016E-01 0.5310938E-01 -0.5599226E-01 -0.2882876E-02
140 0.412068 0.413939 -0.496635 0.1809228E+00 0.4768045E+00 0.1234822E+01 0.8364276E+01 0.4848314E-02 0.2456393E+00 -0.3720774E+00 -0.1264381E+00
141 0.402974 -0.521781 0.441483 0.1812492E+00 0.4783292E+00 0.1242816E+01 0.8362699E+01 0.4641044E-02 0.2463934E+00 -0.3732044E+00 -0.1268110E+00
143 1.696026 -1.768365 0.480514 0.4315597E-01 0.1709051E+00 0.7009780E-01 0.2140884E+01 0.5560144E-01 0.4372950E-01 -0.4473274E-01 -0.1003240E-02
145 0.833659 -3.032828 2.021544 0.1637159E+00 0.6399356E+00 0.1434115E+01 0.5275880E+01 0.6785522E-01 0.2473319E+00 -0.3346799E+00 -0.8734801E-01
146 0.510357 -1.760242 1.724943 0.4802612E-01 0.1925888E+00 0.9175272E-01 0.2270446E+01 0.1569898E-01 0.5031742E-01 -0.5248762E-01 -0.2170204E-02
147 0.813384 -2.021206 3.049138 0.1597539E+00 0.6252437E+00 0.1360813E+01 0.5183815E+01 0.3951761E-01 0.2392551E+00 -0.3221993E+00 -0.8294419E-01
148 0.585779 1.848050 2.836467 0.1351948E+00 0.5730778E+00 0.1047363E+01 0.4282191E+01 0.1520781E-01 0.1977642E+00 -0.2522589E+00 -0.5449471E-01
150 0.840862 1.962420 -3.017891 0.1535218E+00 0.6003493E+00 0.1244770E+01 0.5052338E+01 0.3967659E-01 0.2264402E+00 -0.3027931E+00 -0.7635287E-01
153 0.848762 2.959541 -1.992994 0.1498244E+00 0.5890020E+00 0.1190862E+01 0.4944629E+01 0.5284339E-01 0.2195169E+00 -0.2917832E+00 -0.7226636E-01
154 0.587535 2.836707 1.800672 0.1187280E+00 0.5103297E+00 0.8094122E+00 0.3872731E+01 0.1753418E-01 0.1674037E+00 -0.2072249E+00 -0.3982125E-01
155 1.735116 1.704469 -0.523512 0.3767750E-01 0.1465443E+00 0.4919767E-01 0.1991197E+01 0.2749072E-01 0.3658233E-01 -0.3652858E-01 0.5375128E-04
156 1.791621 -2.841115 -0.570586 0.1975326E+00 0.7753245E+00 0.2143346E+01 0.5954714E+01 0.4262545E-02 0.3215889E+00 -0.4493467E+00 -0.1277578E+00
157 1.141617 -2.313552 -2.000921 0.3636270E-01 0.1096869E+00 0.5248914E-01 0.2507372E+01 0.2048629E-01 0.2974055E-01 -0.3205938E-01 -0.2318834E-02
158 1.956927 -3.030832 0.838156 0.1037459E+00 0.4024043E+00 0.5254296E+00 0.3922550E+01 0.1718324E-01 0.1328362E+00 -0.1650713E+00 -0.3223510E-01
161 1.837714 2.816046 0.560735 0.1518841E+00 0.6333009E+00 0.1293845E+01 0.4704610E+01 0.8400974E-02 0.2296932E+00 -0.3010612E+00 -0.7136800E-01
162 1.997974 2.978688 -0.843701 0.1207985E+00 0.4733022E+00 0.7410589E+00 0.4297779E+01 0.1989169E-01 0.1636399E+00 -0.2089542E+00 -0.4531433E-01
163 1.975293 -0.669622 -2.899272 0.1347781E+00 0.5335642E+00 0.9873881E+00 0.4575710E+01 0.1078752E+00 0.1906538E+00 -0.2479166E+00 -0.5726279E-01
164 1.955563 -0.882394 3.059386 0.1088712E+00 0.4486043E+00 0.6409568E+00 0.3813040E+01 0.5718768E-02 0.1460401E+00 -0.1799292E+00 -0.3388906E-01
165 2.835074 0.589567 1.840985 0.1083287E+00 0.4702353E+00 0.6698234E+00 0.3607477E+01 0.1654453E-01 0.1490544E+00 -0.1805499E+00 -0.3149552E-01
166 2.895198 -0.613218 -1.836380 0.1129976E+00 0.4821212E+00 0.7188084E+00 0.3774903E+01 0.2609937E-01 0.1561852E+00 -0.1918401E+00 -0.3565493E-01
167 2.980583 -0.904834 2.020780 0.1286986E+00 0.5263706E+00 0.9063041E+00 0.4294815E+01 0.2404036E-01 0.1819228E+00 -0.2322530E+00 -0.5033014E-01
168 2.845222 1.840783 0.593005 0.1618678E+00 0.6629868E+00 0.1464133E+01 0.4996994E+01 0.1085031E-01 0.2485370E+00 -0.3313273E+00 -0.8279032E-01
169 2.844273 -1.857935 -0.603101 0.1547431E+00 0.6270138E+00 0.1316994E+01 0.4901792E+01 0.1442400E-01 0.2325644E+00 -0.3083754E+00 -0.7581099E-01
170 2.956825 -2.052679 0.821832 0.1270899E+00 0.5016119E+00 0.8258262E+00 0.4413301E+01 0.5597327E-02 0.1758422E+00 -0.2262813E+00 -0.5043919E-01
171 3.025719 2.019541 -0.825164 0.1540082E+00 0.6075843E+00 0.1268477E+01 0.5018568E+01 0.2255268E-01 0.2283142E+00 -0.3047323E+00 -0.7641809E-01
172 3.224450 3.238853 0.070569 0.2349015E+00 0.8516052E+00 0.2940489E+01 0.7236320E+01 0.3840345E-02 0.3987045E+00 -0.5845078E+00 -0.1858032E+00
173 3.170618 -3.279829 -0.096246 0.2291519E+00 0.8407072E+00 0.2814898E+01 0.7033546E+01 0.1265282E-01 0.3864992E+00 -0.5628216E+00 -0.1763224E+00
174 3.051207 0.866930 -2.006534 0.1113297E+00 0.4683480E+00 0.6837655E+00 0.3790786E+01 0.8527538E-02 0.1520333E+00 -0.1869796E+00 -0.3494629E-01
175 -2.814627 -1.763984 0.579294 0.1496969E+00 0.6270932E+00 0.1261020E+01 0.4637697E+01 0.1905236E-01 0.2256934E+00 -0.2946135E+00 -0.6892008E-01
176 -3.020516 -0.933390 -2.052916 0.1275489E+00 0.4864907E+00 0.8248597E+00 0.4577900E+01 0.3002580E-01 0.1738779E+00 -0.2261330E+00 -0.5225518E-01
177 -0.813848 -3.455982 -1.258130 0.3131461E+00 -0.1601221E+01 0.5433683E+01 -0.6214513E+01 0.2643869E-02 0.1477468E+00 -0.6957988E+00 -0.5480520E+00
178 1.145722 -1.794815 -2.644019 0.3172798E+00 -0.1588289E+01 0.5523694E+01 -0.6403552E+01 0.1655510E-02 0.1590640E+00 -0.7152002E+00 -0.5561362E+00
179 1.828856 0.574863 2.844015 0.1264278E+00 0.5395947E+00 0.9112784E+00 0.4067082E+01 0.2210514E-01 0.1813731E+00 -0.2278475E+00 -0.4647443E-01
180 2.017748 0.833853 -3.047996 0.1116587E+00 0.4580216E+00 0.6732731E+00 0.3895365E+01 0.8557575E-02 0.1506770E+00 -0.1868486E+00 -0.3617158E-01
181 3.341865 -0.007633 -3.266445 0.2128380E+00 0.7918820E+00 0.2426289E+01 0.6602394E+01 0.5635669E-02 0.3498268E+00 -0.5016832E+00 -0.1518564E+00
182 3.246178 0.011711 3.265647 0.2111906E+00 0.7885573E+00 0.2393911E+01 0.6544917E+01 0.6295312E-02 0.3464696E+00 -0.4957999E+00 -0.1493303E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 146 1 13 2.385202 2.387030 28
2 115 1 24 1.998436 1.998839 26
3 108 1 26 1.947185 1.947695 29
4 147 1 33 1.899795 1.900276 26
5 145 1 39 1.890012 1.890547 27
6 127 1 41 1.751408 1.751419 24
7 141 2 13 1.710318 1.710338 22
8 121 2 14 1.698055 1.698116 24
9 140 2 15 1.711029 1.711048 22
10 125 2 16 1.719421 1.719431 22
11 138 3 15 2.368031 2.369812 29
12 131 3 23 1.940774 1.941210 27
13 135 3 25 1.960836 1.961336 26
14 150 3 34 1.915956 1.916452 27
15 153 3 40 1.924640 1.925217 25
16 134 3 43 1.750419 1.750430 23
17 120 4 16 2.441814 2.443880 29
18 148 4 22 1.953478 1.953674 26
19 154 4 27 1.999746 1.999999 27
20 112 4 35 2.058464 2.058748 28
21 119 4 38 2.027873 2.028167 27
22 137 4 44 1.794465 1.794469 28
23 143 5 13 2.429686 2.431130 28
24 169 5 18 1.904157 1.904395 25
25 156 5 28 1.817367 1.817603 24
26 170 5 29 1.993558 1.994095 25
27 158 5 39 2.071370 2.071847 25
28 173 5 45 1.761095 1.761113 22
29 155 6 15 2.488848 2.490432 29
30 168 6 20 1.886121 1.886415 25
31 161 6 27 1.910789 1.911143 28
32 171 6 31 1.914625 1.915147 24
33 162 6 40 2.010619 2.011200 26
34 172 6 46 1.751807 1.751817 24
35 75 7 16 2.387949 2.389466 30
36 74 7 19 1.855101 1.855430 27
37 57 7 25 1.942157 1.942525 29
38 76 7 32 1.992234 1.992746 27
39 99 7 38 1.940598 1.941128 28
40 60 7 47 1.757209 1.757223 26
41 97 8 14 2.329190 2.331199 30
42 175 8 17 1.914469 1.914987 25
43 95 8 26 1.948808 1.949226 27
44 78 8 30 1.932515 1.933171 28
45 94 8 37 1.956598 1.957621 27
46 72 8 48 1.750037 1.750054 23
47 66 9 14 2.342968 2.345221 30
48 86 9 19 2.129348 2.129722 28
49 89 9 23 1.947655 1.948059 27
50 176 9 30 1.989890 1.990472 24
51 82 9 36 1.764587 1.764622 26
52 65 9 49 1.763256 1.763280 26
53 92 10 16 2.379562 2.381303 31
54 83 10 17 1.988282 1.988686 28
55 88 10 24 1.912917 1.913430 28
56 68 10 32 1.942824 1.943442 29
57 85 10 35 1.893488 1.893918 28
58 64 10 50 1.750986 1.750995 25
59 133 11 13 2.481502 2.483685 30
60 165 11 20 2.034091 2.034279 25
61 179 11 22 1.979362 1.979548 24
62 167 11 29 1.981603 1.981965 24
63 164 11 33 2.043086 2.043378 24
64 182 11 51 1.792727 1.792728 23
65 118 12 15 2.492331 2.494441 30
66 166 12 18 2.020363 2.020708 26
67 163 12 21 1.968472 1.969525 25
68 174 12 31 2.034698 2.034990 25
69 180 12 34 2.034299 2.034596 24
70 181 12 42 1.789875 1.789877 22
71 70 14 21 3.310098 3.566843 39
72 132 14 28 3.046984 3.049620 33
73 61 17 19 3.129111 3.132743 37
74 116 21 36 3.318946 3.321109 35
75 178 21 52 0.996324 0.996402 18
76 101 25 27 3.254385 3.258365 35
77 157 28 52 1.796358 1.805021 26
78 107 28 53 1.806022 1.807063 26
79 177 37 53 1.003248 1.003340 18

Timing

Factor
Cpu 208706.34
System 574.02
Elapsed 210281.23


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