GENERAL INFO

Title: /AsTaW As01Ta06W06O40-2H-iso-20188804
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114861
Program: ADF 2019
Author: Buils, Jordi
Formula: H2AsO40Ta6W6
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: -7
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 0.55
System 0.03
Elapsed 1.65

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.01
System 0.04
Elapsed 1.77

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.82
System 0.04
Elapsed 2.83

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.70
System 0.03
Elapsed 1.28

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.78
System 0.07
Elapsed 3.25

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -393.3275 eV
Kinetic Energy 432.4061 eV
Coulomb (Steric+OrbInt) Energy -34.6062 eV
XC Energy -432.3276 eV
Solvation -58.5845 eV
Total Bonding Energy -486.4396 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000063169
Orthogonalized Fragments: 0.00044512922115
SCF: 0.00031768934410

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
-1.06507911 -3.57553887 -1.76753286 4.12832220

Quadrupole moment

XX YY ZZ XY XZ YZ
35.59662836 -77.40623003 27.92169544 9.78161605 -30.68709158 -45.37824441

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 4.148277 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.762 42.012 243.547 335.320
Internal Energy (kcal.mol-1): 0.889 0.889 135.171 136.948
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 232.045 238.006
G (kJ.mol-1 // kcal.mol-1) -46777.1 // -11180

QTAIM

Geometry in the CP search

Atom x y z
W 0.078300 -2.579653 2.601205
W -2.521543 2.501280 0.123394
W -2.578928 -2.578876 -0.096872
W -2.553770 -0.142479 -2.589298
W 2.575943 -0.087007 2.576552
W 2.570158 0.102032 -2.594843
Ta -0.112929 -2.613401 -2.597880
Ta 0.147366 2.576744 -2.618785
Ta -0.099824 2.576249 2.624789
Ta 2.485364 -2.539203 0.113873
Ta 2.564124 2.610304 -0.116489
Ta -2.607275 0.104809 2.618970
O 0.959517 -0.991371 0.949606
O -0.992721 -1.002324 -1.002393
O 0.969089 0.984266 -1.008391
O -1.005172 0.994374 0.948647
O -3.031776 -1.196066 1.123374
O 2.998394 -1.148020 -1.153956
O -2.993415 1.099372 -1.102071
O 3.063022 1.111032 1.223313
O 1.176604 -1.158506 -3.042174
O 1.186123 1.107236 3.095612
O -1.223752 1.115726 -3.037847
O -1.190555 -1.236846 3.062639
O -1.237720 3.008007 -1.142917
O -1.177001 -3.050910 1.166561
O 1.189076 3.049247 1.207762
O 1.193304 -3.131145 -1.177823
O 3.399697 -1.548606 1.588777
O -3.445775 -1.538297 -1.509931
O 3.441413 1.463299 -1.573247
O -3.479284 1.558129 1.458481
O 1.471873 -1.547274 3.431066
O 1.556265 1.473305 -3.511416
O -1.569998 1.521929 3.485591
O -1.612635 -1.528864 -3.480378
O -1.577416 -3.463439 -1.494803
O -1.587691 3.431322 1.473651
O 1.449989 -3.458542 1.554560
O 1.530961 3.495025 -1.568901
O -0.239003 -3.803478 3.804436
O 0.180423 -3.843260 -3.857747
O -0.247875 3.791623 -3.865872
O 0.195306 3.836165 3.857595
O 3.863765 -3.869897 -0.197813
O 3.860299 3.802705 0.198683
O -3.887539 3.773926 -0.272946
O -3.803784 -3.781243 0.235023
O -3.840038 0.223914 -3.714219
O -3.894956 -0.234355 3.809133
O 3.772904 0.176100 3.821929
O 3.797632 -0.278545 -3.780567
As -0.019243 0.006486 -0.040295
H -3.749332 4.306852 -1.082297
H 4.604039 -3.921649 0.437248

Total CPs

Type CP Number
3,-3 55
3,+1 37
3,+3 11
3,-1 80

CP type: (3,-3) Atom

CP # x y z rho
1 0.078300 -2.579653 2.601205 0.4361414E+07
2 -2.521543 2.501280 0.123394 0.4361413E+07
3 -2.578928 -2.578876 -0.096872 0.4361414E+07
4 -2.553770 -0.142479 -2.589298 0.4361414E+07
5 2.575943 -0.087007 2.576552 0.4361415E+07
6 2.570158 0.102032 -2.594843 0.4361415E+07
7 -0.112929 -2.613401 -2.597880 0.3882646E+07
8 0.147366 2.576744 -2.618785 0.3882646E+07
9 -0.099824 2.576249 2.624789 0.3882646E+07
10 2.485364 -2.539203 0.113873 0.3882646E+07
11 2.564124 2.610304 -0.116489 0.3882646E+07
12 -2.607275 0.104809 2.618970 0.3882646E+07
13 0.959517 -0.991371 0.949606 0.3190090E+03
14 -0.992721 -1.002324 -1.002393 0.3190261E+03
15 0.969089 0.984266 -1.008391 0.3190249E+03
16 -1.005172 0.994374 0.948647 0.3190036E+03
17 -3.031776 -1.196066 1.123374 0.3188660E+03
18 2.998394 -1.148020 -1.153956 0.3188552E+03
19 -2.993415 1.099372 -1.102071 0.3188970E+03
20 3.063022 1.111032 1.223313 0.3188749E+03
21 1.176604 -1.158506 -3.042174 0.3188403E+03
22 1.186123 1.107236 3.095612 0.3188462E+03
23 -1.223752 1.115726 -3.037847 0.3188673E+03
24 -1.190555 -1.236846 3.062639 0.3188499E+03
25 -1.237720 3.008007 -1.142917 0.3189390E+03
26 -1.177001 -3.050910 1.166561 0.3188491E+03
27 1.189076 3.049247 1.207762 0.3188183E+03
28 1.193304 -3.131145 -1.177823 0.3188704E+03
29 3.399697 -1.548606 1.588777 0.3189214E+03
30 -3.445775 -1.538297 -1.509931 0.3189279E+03
31 3.441413 1.463299 -1.573247 0.3189170E+03
32 -3.479284 1.558129 1.458481 0.3189601E+03
33 1.471873 -1.547274 3.431066 0.3189260E+03
34 1.556265 1.473305 -3.511416 0.3188982E+03
35 -1.569998 1.521929 3.485591 0.3188684E+03
36 -1.612635 -1.528864 -3.480378 0.3189265E+03
37 -1.577416 -3.463439 -1.494803 0.3189112E+03
38 -1.587691 3.431322 1.473651 0.3189519E+03
39 1.449989 -3.458542 1.554560 0.3189232E+03
40 1.530961 3.495025 -1.568901 0.3188665E+03
41 -0.239003 -3.803478 3.804436 0.3192750E+03
42 0.180423 -3.843260 -3.857747 0.3191422E+03
43 -0.247875 3.791623 -3.865872 0.3191462E+03
44 0.195306 3.836165 3.857595 0.3191319E+03
45 3.863765 -3.869897 -0.197813 0.3186415E+03
46 3.860299 3.802705 0.198683 0.3191234E+03
47 -3.887539 3.773926 -0.272946 0.3186988E+03
48 -3.803784 -3.781243 0.235023 0.3192631E+03
49 -3.840038 0.223914 -3.714219 0.3192707E+03
50 -3.894956 -0.234355 3.809133 0.3191387E+03
51 3.772904 0.176100 3.821929 0.3192652E+03
52 3.797632 -0.278545 -3.780567 0.3192585E+03
53 -0.019243 0.006486 -0.040295 0.4276085E+05
54 -3.749332 4.306852 -1.082297 0.4588737E+00
55 4.604039 -3.921649 0.437248 0.4635731E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 0.520689 -1.724748 -0.597720 0.7934298E-02 0.2954504E-01 0.6796086E-03 0.7361665E+00 -0.1418702E+01 0.5830427E-02 -0.4274593E-02 0.1555834E-02
57 -1.688690 -0.526678 0.527175 0.8452048E-02 0.3240464E-01 0.8624422E-03 0.7457774E+00 -0.1480113E+01 0.6407717E-02 -0.4714274E-02 0.1693443E-02
58 -1.656559 0.489400 -0.559858 0.9715387E-02 0.3841633E-01 0.1207275E-02 0.7934705E+00 -0.1474746E+01 0.7672815E-02 -0.5741546E-02 0.1931268E-02
64 -0.536699 1.672896 -0.609534 0.8684968E-02 0.3391780E-01 0.9366500E-03 0.7455313E+00 -0.1468215E+01 0.6706583E-02 -0.4933715E-02 0.1772867E-02
65 -2.954183 -0.258065 -0.214535 0.6051878E-02 0.2543239E-01 0.6649332E-03 0.5445565E+00 -0.2006797E+01 0.4815788E-02 -0.3273480E-02 0.1542308E-02
66 -2.950633 0.192109 0.256214 0.6026262E-02 0.2486783E-01 0.6220549E-03 0.5529960E+00 -0.1912191E+01 0.4717631E-02 -0.3218303E-02 0.1499327E-02
70 -1.125015 1.371512 2.184696 0.2423057E-01 0.8993440E-01 0.1155334E-01 0.1554629E+01 -0.5482419E+01 0.2081467E-01 -0.1914575E-01 0.1668926E-02
71 -0.551867 -1.699271 0.518734 0.8219089E-02 0.3182829E-01 0.7989918E-03 0.7247240E+00 -0.1432845E+01 0.6265829E-02 -0.4574585E-02 0.1691244E-02
79 -2.207037 0.991977 1.469171 0.2497926E-01 0.9790554E-01 0.9928294E-02 0.1502353E+01 -0.1864089E+01 0.2244628E-01 -0.2041618E-01 0.2030100E-02
80 0.542701 1.689807 0.535911 0.8016796E-02 0.2975311E-01 0.7224005E-03 0.7437305E+00 -0.1472405E+01 0.5880864E-02 -0.4323450E-02 0.1557413E-02
81 0.526083 -0.555118 -1.693245 0.8617240E-02 0.3269788E-01 0.8802396E-03 0.7633210E+00 -0.1482816E+01 0.6489604E-02 -0.4804738E-02 0.1684866E-02
85 -1.785914 -1.789075 1.774232 0.1199519E-01 0.5879620E-01 0.2297628E-02 0.7366752E+00 -0.1251285E+01 0.1160410E-01 -0.8509158E-02 0.3094946E-02
90 -0.143896 -3.009750 -0.152626 0.4974785E-02 0.1982795E-01 0.4396442E-03 0.5038398E+00 -0.2679076E+01 0.3720913E-02 -0.2484839E-02 0.1236075E-02
91 -2.193842 -1.291424 -1.198628 0.2828319E-01 0.1156624E+00 0.1958374E-01 0.1564233E+01 -0.8567830E+01 0.2681553E-01 -0.2471545E-01 0.2100077E-02
93 -0.990406 2.179496 1.490298 0.2548100E-01 0.1007495E+00 0.1040996E-01 0.1509146E+01 -0.1839687E+01 0.2312681E-01 -0.2106626E-01 0.2060555E-02
96 0.511759 0.551704 1.683256 0.7443391E-02 0.2819972E-01 0.6283516E-03 0.6934042E+00 -0.1433547E+01 0.5514694E-02 -0.3979460E-02 0.1535235E-02
98 -0.553992 0.546566 -1.691584 0.8757984E-02 0.3321182E-01 0.9222314E-03 0.7720773E+00 -0.1502098E+01 0.6603723E-02 -0.4904492E-02 0.1699231E-02
99 -1.068593 -1.454786 -2.216578 0.2550674E-01 0.9744881E-01 0.1142999E-01 0.1562890E+01 -0.2421001E+01 0.2258737E-01 -0.2081254E-01 0.1774829E-02
100 -0.592989 -0.541962 1.673501 0.7318640E-02 0.2778506E-01 0.6105403E-03 0.6842042E+00 -0.1434504E+01 0.5422954E-02 -0.3899643E-02 0.1523311E-02
103 -0.168597 0.106884 3.004737 0.4891054E-02 0.1902008E-01 0.4148901E-03 0.5105893E+00 -0.2914495E+01 0.3574657E-02 -0.2394294E-02 0.1180363E-02
104 -1.768856 1.730311 -1.764990 0.1208952E-01 0.5938112E-01 0.2363353E-02 0.7390039E+00 -0.1264511E+01 0.1172531E-01 -0.8605333E-02 0.3119973E-02
105 1.688377 0.556482 0.517371 0.7778523E-02 0.2949512E-01 0.7029788E-03 0.7134414E+00 -0.1459709E+01 0.5792646E-02 -0.4211513E-02 0.1581133E-02
113 0.111048 2.942328 -0.125695 0.4657454E-02 0.1809021E-01 0.3684519E-03 0.4947859E+00 -0.2901652E+01 0.3387984E-02 -0.2253415E-02 0.1134568E-02
115 -1.060657 -2.205892 -1.434100 0.2651345E-01 0.1025852E+00 0.1336562E-01 0.1583575E+01 -0.2815391E+01 0.2386635E-01 -0.2208639E-01 0.1779959E-02
116 1.327379 -1.120105 2.164523 0.2596036E-01 0.1025274E+00 0.1471714E-01 0.1529764E+01 -0.4830668E+01 0.2362302E-01 -0.2161418E-01 0.2008835E-02
121 -0.164005 -0.168851 -2.944524 0.5269722E-02 0.2076164E-01 0.5119309E-03 0.5296606E+00 -0.4354283E+01 0.3918467E-02 -0.2646522E-02 0.1271944E-02
123 0.153912 0.165913 -2.956123 0.5213151E-02 0.2068166E-01 0.4642056E-03 0.5222298E+00 -0.2414079E+01 0.3896967E-02 -0.2623520E-02 0.1273447E-02
125 1.373902 2.204234 -1.118896 0.2532847E-01 0.9488239E-01 0.1240692E-01 0.1586509E+01 -0.4159574E+01 0.2208589E-01 -0.2045118E-01 0.1634709E-02
127 1.642387 -0.522875 -0.569913 0.9000768E-02 0.3464718E-01 0.9681177E-03 0.7746007E+00 -0.1458296E+01 0.6892769E-02 -0.5123742E-02 0.1769026E-02
128 1.078550 -2.188407 1.340951 0.2771778E-01 0.1069806E+00 0.1639611E-01 0.1635205E+01 -0.5588319E+01 0.2511907E-01 -0.2349299E-01 0.1626082E-02
129 2.146404 -1.096578 1.384479 0.2760052E-01 0.1056792E+00 0.1548709E-01 0.1643687E+01 -0.4248549E+01 0.2485085E-01 -0.2328189E-01 0.1568953E-02
135 1.110525 1.351523 -2.231492 0.2591051E-01 0.9986731E-01 0.1345149E-01 0.1565488E+01 -0.3689569E+01 0.2315876E-01 -0.2135070E-01 0.1808063E-02
138 1.779591 1.749431 1.807398 0.1139241E-01 0.5374843E-01 0.1930132E-02 0.7395033E+00 -0.1260356E+01 0.1061420E-01 -0.7791298E-02 0.2822905E-02
144 1.741884 -1.799878 -1.769787 0.1175788E-01 0.5527380E-01 0.2037584E-02 0.7579530E+00 -0.1253758E+01 0.1095792E-01 -0.8097396E-02 0.2860528E-02
148 2.969982 0.212357 -0.184908 0.5255192E-02 0.2124549E-01 0.4524660E-03 0.5152215E+00 -0.1891786E+01 0.3997005E-02 -0.2682636E-02 0.1314369E-02
155 2.174959 1.440209 -1.046077 0.2578179E-01 0.9918493E-01 0.1193808E-01 0.1563229E+01 -0.2473677E+01 0.2299118E-01 -0.2118614E-01 0.1805047E-02
157 1.972254 -2.033995 2.030170 0.1239592E-01 0.5681603E-01 0.1776439E-02 0.8052676E+00 -0.1092200E+01 0.1137568E-01 -0.8547345E-02 0.2828331E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
59 1.107276 1.099703 1.133742 0.4675647E-02 0.1727173E-01 0.1103344E-03 0.5216112E+00 -0.2066936E+00 0.3254001E-02 -0.2190071E-02 0.1063930E-02
74 0.025375 2.392481 -0.029739 0.4194759E-02 0.1684049E-01 0.1396552E-03 0.4464473E+00 -0.2774521E+00 0.3120014E-02 -0.2029906E-02 0.1090108E-02
78 -2.286055 -0.052345 0.011685 0.5001090E-02 0.2073750E-01 0.1901902E-03 0.4859944E+00 -0.3439982E+00 0.3876179E-02 -0.2567984E-02 0.1308195E-02
84 1.067190 -1.168695 -1.143210 0.5126296E-02 0.1901405E-01 0.1322327E-03 0.5523460E+00 -0.2479003E+00 0.3606606E-02 -0.2459699E-02 0.1146907E-02
89 -1.107300 -1.103984 1.140136 0.4771449E-02 0.1817908E-01 0.1219011E-03 0.5126155E+00 -0.1732108E+00 0.3418133E-02 -0.2291496E-02 0.1126637E-02
95 -0.006447 -0.004322 -2.359315 0.4561633E-02 0.1825046E-01 0.1582779E-03 0.4737398E+00 -0.3155600E+00 0.3401992E-02 -0.2241369E-02 0.1160623E-02
102 -1.092137 1.127380 -1.168525 0.5352471E-02 0.2079916E-01 0.1564095E-03 0.5426144E+00 -0.1870687E+00 0.3936773E-02 -0.2673756E-02 0.1263016E-02
109 -0.024770 -2.382300 -0.046875 0.4265785E-02 0.1716531E-01 0.1341262E-03 0.4504292E+00 -0.2818414E+00 0.3183041E-02 -0.2074755E-02 0.1108286E-02
120 -0.051403 -0.001623 2.319583 0.4014993E-02 0.1588814E-01 0.1087913E-03 0.4398939E+00 -0.2763852E+00 0.2939237E-02 -0.1906437E-02 0.1032800E-02
131 1.896648 -1.953377 1.953229 0.1236486E-01 0.5606038E-01 0.1412531E-02 0.8127165E+00 -0.8724450E+00 0.1124178E-01 -0.8468465E-02 0.2773315E-02
146 2.312941 0.057316 -0.014872 0.4478729E-02 0.1817266E-01 0.1491589E-03 0.4614442E+00 -0.4109098E+00 0.3378180E-02 -0.2213194E-02 0.1164986E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
60 -0.065034 -0.064162 -2.950996 0.5277380E-02 0.2048631E-01 0.5670235E-03 0.5380798E+00 0.4261313E+01 0.3873688E-02 -0.2625799E-02 0.1247890E-02
61 -1.738112 -0.561644 -1.758775 0.4759921E-01 0.1936881E+00 0.9128949E-01 0.2224213E+01 0.1076705E-01 0.5023151E-01 -0.5204098E-01 -0.1809477E-02
62 -1.767789 0.537322 1.746200 0.3740804E-01 0.1593305E+00 0.5843350E-01 0.1809628E+01 0.3659486E-01 0.3856878E-01 -0.3730495E-01 0.1263836E-02
63 -3.777153 4.185394 -0.901017 0.3341235E+00 -0.1762549E+01 0.6349311E+01 -0.6289994E+01 0.1706786E-02 0.1681761E+00 -0.7769896E+00 -0.6088135E+00
67 -2.950861 -0.041906 0.012183 0.6179807E-02 0.2456622E-01 0.8895227E-03 0.5837582E+00 0.1379259E+01 0.4691900E-02 -0.3242246E-02 0.1449654E-02
68 -3.299683 -0.076848 3.259155 0.2151046E+00 0.8003346E+00 0.2480611E+01 0.6649023E+01 0.5202187E-02 0.3551159E+00 -0.5101481E+00 -0.1550322E+00
69 -3.248680 0.054617 -3.196797 0.2373129E+00 0.8729936E+00 0.3038412E+01 0.7180219E+01 0.2671041E-02 0.4066775E+00 -0.5951066E+00 -0.1884291E+00
72 -3.240706 -3.228425 0.081607 0.2370860E+00 0.8660146E+00 0.3016501E+01 0.7226550E+01 0.5070911E-02 0.4050982E+00 -0.5936927E+00 -0.1885945E+00
73 -3.015884 1.984556 0.837107 0.1620805E+00 0.6502633E+00 0.1424879E+01 0.5105935E+01 0.1133779E-01 0.2467190E+00 -0.3308721E+00 -0.8415313E-01
75 -2.770671 0.516046 -1.798170 0.1252607E+00 0.5172278E+00 0.8470979E+00 0.4177881E+01 0.1705663E-01 0.1762428E+00 -0.2231787E+00 -0.4693587E-01
76 -3.061050 0.870840 2.002658 0.1052666E+00 0.4396457E+00 0.6019742E+00 0.3678418E+01 0.1303959E-01 0.1406577E+00 -0.1714039E+00 -0.3074622E-01
77 -2.754247 1.749177 -0.530539 0.1479198E+00 0.6171156E+00 0.1214061E+01 0.4619807E+01 0.2362872E-01 0.2216424E+00 -0.2890059E+00 -0.6736348E-01
82 -3.021996 -2.015685 -0.847591 0.1385517E+00 0.5359339E+00 0.9909202E+00 0.4770037E+01 0.3361557E-01 0.1958400E+00 -0.2576965E+00 -0.6185652E-01
83 -2.806947 -1.836860 0.553755 0.1567258E+00 0.6503616E+00 0.1377918E+01 0.4827169E+01 0.8694127E-02 0.2392021E+00 -0.3158139E+00 -0.7661175E-01
86 -3.231145 3.184047 -0.108317 0.1565451E+00 0.5910329E+00 0.1291269E+01 0.5301523E+01 0.1171626E+00 0.2290627E+00 -0.3103673E+00 -0.8130452E-01
87 -0.883981 3.018057 2.013516 0.1022017E+00 0.4245465E+00 0.5625644E+00 0.3626198E+01 0.9858924E-02 0.1349032E+00 -0.1636697E+00 -0.2876653E-01
88 -1.749703 -1.755546 -0.540604 0.4452146E-01 0.1809650E+00 0.7751717E-01 0.2129614E+01 0.2083153E-01 0.4621856E-01 -0.4719588E-01 -0.9773181E-03
92 -2.009674 2.980477 0.846793 0.1658664E+00 0.6440211E+00 0.1460471E+01 0.5357682E+01 0.2747439E-01 0.2511060E+00 -0.3412068E+00 -0.9010075E-01
94 -2.041675 -0.883461 -3.049645 0.1610482E+00 0.6225343E+00 0.1373476E+01 0.5276868E+01 0.3325488E-01 0.2406320E+00 -0.3256305E+00 -0.8499844E-01
97 -1.854198 -0.606233 2.842466 0.1181727E+00 0.5098713E+00 0.8049108E+00 0.3846044E+01 0.1975468E-01 0.1666864E+00 -0.2059049E+00 -0.3921855E-01
101 -1.839522 0.529629 -2.814634 0.1624572E+00 0.6684971E+00 0.1479221E+01 0.4985921E+01 0.1129208E-01 0.2502942E+00 -0.3334642E+00 -0.8316996E-01
106 -0.539829 1.746734 1.748962 0.3759819E-01 0.1606809E+00 0.5945471E-01 0.1809647E+01 0.2799256E-01 0.3889580E-01 -0.3762138E-01 0.1274419E-02
107 -1.732186 1.713423 0.523354 0.5919496E-01 0.2387328E+00 0.1482991E+00 0.2595229E+01 0.1101055E-01 0.6560406E-01 -0.7152492E-01 -0.5920859E-02
108 -0.887061 -3.049924 -2.006517 0.1161625E+00 0.4735312E+00 0.7262478E+00 0.4024461E+01 0.8286541E-02 0.1583264E+00 -0.1982699E+00 -0.3994356E-01
110 -0.589017 -2.813003 1.836023 0.1323989E+00 0.5468461E+00 0.9498400E+00 0.4333997E+01 0.8785024E-02 0.1898923E+00 -0.2430730E+00 -0.5318072E-01
111 -0.577790 1.802516 -2.829345 0.1051638E+00 0.4591065E+00 0.6288967E+00 0.3516765E+01 0.1896738E-01 0.1437915E+00 -0.1728064E+00 -0.2901486E-01
112 -0.878357 2.009209 3.068244 0.1215201E+00 0.4981370E+00 0.7996082E+00 0.4124244E+01 0.3426187E-02 0.1686244E+00 -0.2127146E+00 -0.4409018E-01
114 -0.903779 -2.032231 -3.051011 0.1070559E+00 0.4444342E+00 0.6194952E+00 0.3742455E+01 0.9045308E-02 0.1433755E+00 -0.1756424E+00 -0.3226695E-01
117 -0.599083 -1.859963 2.833035 0.1540410E+00 0.6449156E+00 0.1339826E+01 0.4729741E+01 0.9840691E-02 0.2345811E+00 -0.3079333E+00 -0.7335218E-01
118 -0.538027 -1.767373 -1.760587 0.4169973E-01 0.1796017E+00 0.7648946E-01 0.1923940E+01 0.1977278E-01 0.4433124E-01 -0.4376205E-01 0.5691913E-03
119 -0.583405 2.794444 -1.840193 0.9991342E-01 0.4288297E+00 0.5577104E+00 0.3457016E+01 0.3002123E-02 0.1332413E+00 -0.1592751E+00 -0.2603382E-01
122 -0.489153 -0.478487 -0.504005 0.1851855E+00 0.5024449E+00 0.1336365E+01 0.8251565E+01 0.4580934E-02 0.2564890E+00 -0.3873668E+00 -0.1308778E+00
124 -0.495698 0.483173 0.433027 0.1810052E+00 0.4789167E+00 0.1242357E+01 0.8333709E+01 0.1240268E-01 0.2461175E+00 -0.3725058E+00 -0.1263883E+00
126 0.452261 -0.474204 0.435261 0.1802467E+00 0.4740576E+00 0.1225901E+01 0.8360412E+01 0.4342467E-02 0.2441478E+00 -0.3697812E+00 -0.1256334E+00
130 0.511189 -1.753079 1.739843 0.4048822E-01 0.1623521E+00 0.6073154E-01 0.2026296E+01 0.1415049E-01 0.4076592E-01 -0.4094381E-01 -0.1778863E-03
132 0.578804 -2.880081 -1.843729 0.1208023E+00 0.5093984E+00 0.8247822E+00 0.3993445E+01 0.2732577E-02 0.1696603E+00 -0.2119711E+00 -0.4231074E-01
133 0.807648 -3.033771 2.034858 0.1455006E+00 0.5765740E+00 0.1121409E+01 0.4810603E+01 0.3531395E-01 0.2116652E+00 -0.2791869E+00 -0.6752169E-01
134 0.044015 -3.274752 -3.275402 0.2155853E+00 0.8070408E+00 0.2504757E+01 0.6618347E+01 0.2454014E-02 0.3570600E+00 -0.5123597E+00 -0.1552998E+00
136 0.542639 1.740196 -1.771818 0.4402513E-01 0.1906312E+00 0.8726685E-01 0.1984207E+01 0.1957657E-01 0.4753235E-01 -0.4740690E-01 0.1254423E-03
137 0.581825 1.796112 2.862359 0.1160483E+00 0.4976740E+00 0.7674011E+00 0.3822959E+01 0.2190423E-01 0.1622201E+00 -0.2000218E+00 -0.3780164E-01
139 0.892766 1.983666 -3.078434 0.1220638E+00 0.4972518E+00 0.8088654E+00 0.4162444E+01 0.1968337E-01 0.1691162E+00 -0.2139195E+00 -0.4480329E-01
140 0.821170 -2.019347 3.025572 0.1506884E+00 0.5877595E+00 0.1195316E+01 0.5002802E+01 0.4522438E-01 0.2204784E+00 -0.2940170E+00 -0.7353854E-01
141 0.571347 -1.839456 -2.821195 0.1207801E+00 0.5194323E+00 0.8331991E+00 0.3915102E+01 0.1636296E-01 0.1713066E+00 -0.2127552E+00 -0.4144857E-01
142 0.881204 3.052292 -2.051715 0.1342264E+00 0.5424506E+00 0.9789122E+00 0.4470090E+01 0.1760653E-01 0.1914419E+00 -0.2472711E+00 -0.5582923E-01
143 0.584001 2.818426 1.869219 0.1282656E+00 0.5491146E+00 0.9423287E+00 0.4093870E+01 0.1869326E-01 0.1851859E+00 -0.2330932E+00 -0.4790727E-01
145 1.735267 -0.532620 1.729206 0.3962751E-01 0.1576593E+00 0.5737215E-01 0.2013206E+01 0.1369371E-01 0.3950158E-01 -0.3958833E-01 -0.8675009E-04
147 1.981401 -0.859319 3.009825 0.1179031E+00 0.4622785E+00 0.6995850E+00 0.4225890E+01 0.2009497E-01 0.1584438E+00 -0.2013180E+00 -0.4287421E-01
149 1.824407 -0.568507 -2.818970 0.1443435E+00 0.5965225E+00 0.1146898E+01 0.4588266E+01 0.1395812E-01 0.2134622E+00 -0.2777939E+00 -0.6433163E-01
150 1.830682 0.550024 2.840240 0.1542339E+00 0.6408999E+00 0.1333277E+01 0.4769314E+01 0.7496834E-02 0.2341772E+00 -0.3081294E+00 -0.7395220E-01
151 1.733424 0.534033 -1.766738 0.4367857E-01 0.1775844E+00 0.7406370E-01 0.2102111E+01 0.2365254E-01 0.4515167E-01 -0.4590722E-01 -0.7555547E-03
152 2.019917 0.832117 -3.066443 0.1460457E+00 0.5667284E+00 0.1111817E+01 0.4924772E+01 0.2268932E-01 0.2107468E+00 -0.2798114E+00 -0.6906465E-01
153 1.927842 -3.012824 0.878326 0.1237535E+00 0.4997910E+00 0.8239964E+00 0.4237278E+01 0.1958204E-01 0.1715382E+00 -0.2181287E+00 -0.4659047E-01
154 1.792450 -2.844175 -0.574755 0.1471306E+00 0.6300043E+00 0.1258003E+01 0.4485126E+01 0.3187256E-01 0.2227361E+00 -0.2879711E+00 -0.6523500E-01
156 1.726567 1.757834 -0.548149 0.4020508E-01 0.1731666E+00 0.7014357E-01 0.1877661E+01 0.1409105E-01 0.4240894E-01 -0.4152623E-01 0.8827067E-03
158 2.817080 1.817169 0.590774 0.9850784E-01 0.4293578E+00 0.5454119E+00 0.3372188E+01 0.2354713E-01 0.1318878E+00 -0.1564361E+00 -0.2454831E-01
159 3.014826 1.995726 -0.884004 0.1072485E+00 0.4431173E+00 0.6178205E+00 0.3764841E+01 0.6117119E-02 0.1433640E+00 -0.1759486E+00 -0.3258466E-01
160 3.230294 -3.233935 -0.023218 0.1423845E+00 0.5628144E+00 0.1117552E+01 0.4753562E+01 0.1169089E+00 0.2052763E+00 -0.2698490E+00 -0.6457267E-01
161 2.744697 -1.796179 -0.562676 0.1353869E+00 0.5795954E+00 0.1055522E+01 0.4244072E+01 0.1853933E-01 0.1990928E+00 -0.2532867E+00 -0.5419391E-01
162 2.957633 -2.004760 0.896252 0.1236414E+00 0.5103648E+00 0.8388567E+00 0.4143232E+01 0.2989543E-01 0.1731674E+00 -0.2187437E+00 -0.4557625E-01
163 3.000678 -0.865468 2.044985 0.1417208E+00 0.5595445E+00 0.1055370E+01 0.4744253E+01 0.2825281E-01 0.2038666E+00 -0.2678471E+00 -0.6398050E-01
164 3.260890 3.251544 0.052151 0.2132672E+00 0.7962582E+00 0.2441626E+01 0.6588191E+01 0.2997152E-02 0.3512889E+00 -0.5035133E+00 -0.1522244E+00
165 3.233298 -0.102842 -3.235376 0.2368249E+00 0.8648767E+00 0.3008840E+01 0.7222781E+01 0.3862275E-02 0.4044301E+00 -0.5926409E+00 -0.1882109E+00
166 2.784120 -0.561711 -1.826813 0.1363295E+00 0.5545467E+00 0.1006579E+01 0.4487365E+01 0.8302983E-02 0.1961100E+00 -0.2535833E+00 -0.5747333E-01
167 3.222912 0.054592 3.249591 0.2377293E+00 0.8624244E+00 0.3020058E+01 0.7289481E+01 0.1357732E-02 0.4056802E+00 -0.5957542E+00 -0.1900741E+00
168 -3.009325 -0.881997 -2.004120 0.1314685E+00 0.5186343E+00 0.8942517E+00 0.4516355E+01 0.3900023E-01 0.1840364E+00 -0.2384143E+00 -0.5437784E-01
169 -2.821483 -0.583813 1.825030 0.1107910E+00 0.4826361E+00 0.7015010E+00 0.3648948E+01 0.2246191E-01 0.1538191E+00 -0.1869792E+00 -0.3316007E-01
170 -2.034424 -3.033245 -0.841175 0.1469223E+00 0.5792414E+00 0.1137337E+01 0.4866685E+01 0.3057959E-01 0.2139980E+00 -0.2831856E+00 -0.6918760E-01
171 -1.830456 -2.813156 0.576137 0.1384542E+00 0.5739888E+00 0.1052998E+01 0.4448563E+01 0.1338297E-01 0.2020575E+00 -0.2606178E+00 -0.5856032E-01
172 -1.828818 2.755893 -0.553663 0.1669710E+00 0.7141675E+00 0.1614528E+01 0.4885188E+01 0.3126740E-01 0.2643964E+00 -0.3502509E+00 -0.8585449E-01
173 1.686435 -1.732257 0.511318 0.5233738E-01 0.2264762E+00 0.1298128E+00 0.2228147E+01 0.1059784E-01 0.5877197E-01 -0.6092488E-01 -0.2152911E-02
174 0.456922 0.477624 -0.507824 0.1876369E+00 0.5144903E+00 0.1385361E+01 0.8236950E+01 0.4930106E-02 0.2623247E+00 -0.3960268E+00 -0.1337021E+00
175 -0.092547 -3.241160 3.251466 0.2388846E+00 0.8671974E+00 0.3054190E+01 0.7308172E+01 0.2785276E-02 0.4086007E+00 -0.6004020E+00 -0.1918014E+00
176 1.830319 2.833825 0.586534 0.1331869E+00 0.5625799E+00 0.1011242E+01 0.4254661E+01 0.2079237E-01 0.1934961E+00 -0.2463472E+00 -0.5285112E-01
177 2.008821 3.066724 -0.886320 0.1258247E+00 0.5066964E+00 0.8525668E+00 0.4296769E+01 0.3287956E-02 0.1751643E+00 -0.2236545E+00 -0.4849019E-01
178 2.822648 0.553939 1.849202 0.1681864E+00 0.6857729E+00 0.1578402E+01 0.5149333E+01 0.1167165E-01 0.2614319E+00 -0.3514205E+00 -0.8998863E-01
179 3.018768 0.827805 -2.039087 0.1554470E+00 0.6067830E+00 0.1278681E+01 0.5103684E+01 0.2994124E-01 0.2301650E+00 -0.3086343E+00 -0.7846927E-01
180 -2.047945 0.857552 3.067409 0.1365399E+00 0.5512288E+00 0.1015398E+01 0.4525992E+01 0.1094318E-01 0.1958238E+00 -0.2538405E+00 -0.5801664E-01
181 -0.064221 3.230024 -3.289283 0.2152779E+00 0.8098596E+00 0.2506400E+01 0.6579648E+01 0.4518091E-02 0.3570012E+00 -0.5115376E+00 -0.1545363E+00
182 0.058258 3.253774 3.287734 0.2144075E+00 0.7971034E+00 0.2462068E+01 0.6639956E+01 0.6627838E-02 0.3533811E+00 -0.5074863E+00 -0.1541052E+00
183 4.434907 -3.907720 0.294550 0.3356693E+00 -0.1735145E+01 0.6314591E+01 -0.6438679E+01 0.9992910E-03 0.1763109E+00 -0.7864079E+00 -0.6100970E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 130 1 13 2.454987 2.456516 29
2 117 1 24 1.904218 1.904562 25
3 110 1 26 1.963687 1.964122 26
4 140 1 33 1.922634 1.923214 25
5 133 1 39 1.936348 1.936764 26
6 175 1 41 1.745335 1.745341 21
7 118 2 14 2.432115 2.434132 28
8 141 2 21 1.994245 1.994548 25
9 132 2 28 1.997715 1.997847 26
10 114 2 36 2.050400 2.050712 27
11 108 2 37 2.020907 2.021215 27
12 134 2 42 1.784901 1.784905 24
13 136 3 15 2.409271 2.411483 28
14 111 3 23 2.046986 2.047193 24
15 119 3 25 2.069454 2.069598 27
16 139 3 34 1.999841 2.000224 26
17 142 3 40 1.964645 1.964994 27
18 181 3 43 1.785321 1.785330 24
19 106 4 16 2.476175 2.478026 29
20 137 4 22 2.008316 2.008581 26
21 143 4 27 1.973057 1.973229 27
22 112 4 35 2.003493 2.003838 26
23 87 4 38 2.066402 2.066575 28
24 182 4 44 1.787260 1.787260 23
25 173 5 13 2.328614 2.330789 27
26 161 5 18 1.950892 1.951255 25
27 154 5 28 1.920493 1.920786 25
28 162 5 29 1.998156 1.998536 27
29 153 5 39 1.998191 1.998598 25
30 160 5 45 1.941104 1.942720 27
31 156 6 15 2.446145 2.448129 28
32 158 6 20 2.071662 2.071842 25
33 176 6 27 1.958845 1.959037 24
34 159 6 31 2.051194 2.051518 27
35 177 6 40 1.989889 1.990204 25
36 164 6 46 1.789196 1.789201 27
37 107 7 16 2.291547 2.293136 27
38 77 7 19 1.920879 1.921469 27
39 172 7 25 1.873104 1.873595 25
40 73 7 32 1.894534 1.895203 29
41 92 7 38 1.886863 1.887516 26
42 86 7 47 1.908575 1.909658 27
43 88 8 14 2.412786 2.414544 29
44 83 8 17 1.899009 1.899329 28
45 171 8 26 1.945374 1.945814 25
46 82 8 30 1.957284 1.957844 27
47 170 8 37 1.933827 1.934385 25
48 72 8 48 1.748174 1.748184 23
49 61 9 14 2.386310 2.388025 30
50 75 9 19 1.986787 1.987212 27
51 101 9 23 1.885000 1.885304 25
52 168 9 30 1.977123 1.977752 25
53 94 9 36 1.897846 1.898285 26
54 69 9 49 1.747620 1.747631 23
55 62 10 16 2.479524 2.481328 31
56 169 10 17 2.027137 2.027345 25
57 97 10 24 2.000994 2.001243 27
58 76 10 32 2.054087 2.054273 26
59 180 10 35 1.958368 1.958687 26
60 68 10 50 1.785957 1.785963 25
61 145 11 13 2.465291 2.466669 29
62 178 11 20 1.871843 1.872116 25
63 150 11 22 1.904531 1.904851 26
64 163 11 29 1.946932 1.947295 26
65 147 11 33 2.020283 2.020841 25
66 167 11 51 1.747257 1.747267 26
67 151 12 15 2.420452 2.422009 29
68 166 12 18 1.955038 1.955334 25
69 149 12 21 1.931593 1.931945 26
70 179 12 31 1.912013 1.912531 26
71 152 12 34 1.936097 1.936615 26
72 165 12 52 1.748563 1.748570 23
73 126 13 53 1.712773 1.712780 23
74 122 14 53 1.700292 1.700294 22
75 174 15 53 1.694126 1.694129 25
76 124 16 53 1.710551 1.710583 23
77 67 17 19 3.197360 3.200559 35
78 60 21 23 3.306639 3.315178 35
79 183 45 55 0.976723 0.976881 20
80 63 47 54 0.978857 0.979072 24

Timing

Factor
Cpu 289610.87
System 477.64
Elapsed 291830.91


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