GENERAL INFO

Title: /AsTaW As01Ta07W04O39-3H-iso-14526744
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114930
Program: ADF 2019
Author: Buils, Jordi
Formula: H3AsO39Ta7W4
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: -11
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 0.76
System 0.04
Elapsed 1.49

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.50
System 0.05
Elapsed 1.91

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.69
System 0.08
Elapsed 3.33

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.99
System 0.06
Elapsed 1.51

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.67
System 0.09
Elapsed 3.57

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -356.5480 eV
Kinetic Energy 421.4462 eV
Coulomb (Steric+OrbInt) Energy 41.8647 eV
XC Energy -445.0540 eV
Solvation -143.3080 eV
Total Bonding Energy -481.5990 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000059613
Orthogonalized Fragments: 0.00039816004855
SCF: 0.00029507044214

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
-11.09889124 9.97088189 -13.11042680 19.86170092

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.91824900 -7.86623374 18.97440720 18.26871922 35.82539442 22.64952978

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 4.254131 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.547 41.804 237.206 328.557
Internal Energy (kcal.mol-1): 0.889 0.889 136.236 138.013
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 223.203 229.164
G (kJ.mol-1 // kcal.mol-1) -46297.2 // -11065.3

QTAIM

Geometry in the CP search

Atom x y z
Ta 0.126800 -2.611617 2.638261
Ta 2.523273 -2.704064 0.031645
Ta 2.571673 2.562532 -0.095733
Ta -2.588031 -2.578788 -0.042206
Ta -2.594590 0.075924 2.609739
Ta 2.655976 -0.203045 2.570078
Ta 2.727537 0.034033 -2.554512
As -0.049001 -0.032321 -0.006650
W 0.129178 2.455755 -2.585140
W -0.070328 2.538144 2.601149
W -2.557279 2.597207 0.162443
W -2.680745 -0.103134 -2.489144
O 0.951881 -1.009202 0.971658
O -1.156665 -0.930174 -0.922863
O 0.974299 0.925020 -1.001325
O -0.978901 1.005246 1.025665
O -3.196631 -1.175133 1.221979
O 3.228549 -1.207801 -1.180495
O -3.101703 1.187862 -1.129701
O 3.063117 1.242514 1.231394
O 1.397424 -1.294200 -3.181908
O 1.139688 1.244305 3.107125
O -1.199325 1.053397 -2.980617
O -1.233905 -1.176675 3.142010
O -1.177877 2.919530 -1.158920
O -1.244123 -3.107001 1.238758
O 1.043810 3.064665 1.156823
O 1.209862 -3.114633 -1.247097
O 3.515230 -1.566661 1.555295
O -3.574215 -1.474128 -1.539169
O 3.487454 1.623613 -1.552204
O -3.492847 1.610904 1.478015
O 1.511039 -1.500774 3.545569
O 1.464455 1.483861 -3.485862
O -1.555490 1.647317 3.446317
O -1.848945 -1.553253 -3.548907
O -1.514545 -3.483261 -1.565772
O -1.554903 3.497009 1.497017
O 1.521671 -3.524488 1.580745
O 1.403181 3.445149 -1.596034
O -0.203569 -3.857698 3.916769
O 4.006794 -0.122219 -3.832898
O -0.321009 3.640302 -3.816730
O 0.209452 3.840398 3.768686
O 3.804166 -3.980201 -0.227006
O 3.717183 3.930537 0.221893
O -3.730362 3.850855 -0.249098
O -3.879007 -3.839829 0.148424
O -3.877927 0.369553 -3.698290
O -3.868829 -0.113206 3.885332
O 3.883486 0.177643 3.853338
H -1.611746 -2.283896 -2.899372
H -0.533658 -3.287459 -1.412134
H 1.205178 -1.979412 -2.454040

Total CPs

Type CP Number
3,-3 54
3,+1 40
3,+3 14
3,-1 79

CP type: (3,-3) Atom

CP # x y z rho
1 0.126800 -2.611617 2.638261 0.3882647E+07
2 2.523273 -2.704064 0.031645 0.3882647E+07
3 2.571673 2.562532 -0.095733 0.3882647E+07
4 -2.588031 -2.578788 -0.042206 0.3882647E+07
5 -2.594590 0.075924 2.609739 0.3882647E+07
6 2.655976 -0.203045 2.570078 0.3882647E+07
7 2.727537 0.034033 -2.554512 0.3882647E+07
8 -0.049001 -0.032321 -0.006650 0.4276087E+05
9 0.129178 2.455755 -2.585140 0.4361415E+07
10 -0.070328 2.538144 2.601149 0.4361415E+07
11 -2.557279 2.597207 0.162443 0.4361415E+07
12 -2.680745 -0.103134 -2.489144 0.4361415E+07
13 0.951881 -1.009202 0.971658 0.3190255E+03
14 -1.156665 -0.930174 -0.922863 0.3190192E+03
15 0.974299 0.925020 -1.001325 0.3190064E+03
16 -0.978901 1.005246 1.025665 0.3190002E+03
17 -3.196631 -1.175133 1.221979 0.3188158E+03
18 3.228549 -1.207801 -1.180495 0.3188173E+03
19 -3.101703 1.187862 -1.129701 0.3188726E+03
20 3.063117 1.242514 1.231394 0.3188047E+03
21 1.397424 -1.294200 -3.181908 0.3186671E+03
22 1.139688 1.244305 3.107125 0.3189318E+03
23 -1.199325 1.053397 -2.980617 0.3188637E+03
24 -1.233905 -1.176675 3.142010 0.3188213E+03
25 -1.177877 2.919530 -1.158920 0.3188618E+03
26 -1.244123 -3.107001 1.238758 0.3188162E+03
27 1.043810 3.064665 1.156823 0.3188604E+03
28 1.209862 -3.114633 -1.247097 0.3189723E+03
29 3.515230 -1.566661 1.555295 0.3188806E+03
30 -3.574215 -1.474128 -1.539169 0.3189221E+03
31 3.487454 1.623613 -1.552204 0.3188483E+03
32 -3.492847 1.610904 1.478015 0.3189218E+03
33 1.511039 -1.500774 3.545569 0.3188320E+03
34 1.464455 1.483861 -3.485862 0.3189277E+03
35 -1.555490 1.647317 3.446317 0.3188908E+03
36 -1.848945 -1.553253 -3.548907 0.3186978E+03
37 -1.514545 -3.483261 -1.565772 0.3186497E+03
38 -1.554903 3.497009 1.497017 0.3189362E+03
39 1.521671 -3.524488 1.580745 0.3188251E+03
40 1.403181 3.445149 -1.596034 0.3189162E+03
41 -0.203569 -3.857698 3.916769 0.3190392E+03
42 4.006794 -0.122219 -3.832898 0.3190392E+03
43 -0.321009 3.640302 -3.816730 0.3191822E+03
44 0.209452 3.840398 3.768686 0.3191630E+03
45 3.804166 -3.980201 -0.227006 0.3190108E+03
46 3.717183 3.930537 0.221893 0.3190517E+03
47 -3.730362 3.850855 -0.249098 0.3191872E+03
48 -3.879007 -3.839829 0.148424 0.3190483E+03
49 -3.877927 0.369553 -3.698290 0.3191865E+03
50 -3.868829 -0.113206 3.885332 0.3190511E+03
51 3.883486 0.177643 3.853338 0.3190399E+03
52 -1.611746 -2.283896 -2.899372 0.4346209E+00
53 -0.533658 -3.287459 -1.412134 0.4270853E+00
54 1.205178 -1.979412 -2.454040 0.4206964E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -1.793187 -0.478263 0.656614 0.8041115E-02 0.2944993E-01 0.6691849E-03 0.7551894E+00 -0.1409675E+01 0.5835001E-02 -0.4307518E-02 0.1527483E-02
56 -1.763496 0.623152 -0.435279 0.8593290E-02 0.3383466E-01 0.8805910E-03 0.7342610E+00 -0.1405693E+01 0.6674255E-02 -0.4889845E-02 0.1784411E-02
57 -1.524372 -1.900207 -1.936207 0.1174453E-01 0.5210885E-01 0.2067284E-02 0.8024678E+00 -0.1381169E+01 0.1042713E-01 -0.7827044E-02 0.2600085E-02
58 -0.549534 1.605257 -0.538679 0.9115077E-02 0.3533525E-01 0.1037690E-02 0.7756615E+00 -0.1493567E+01 0.7031216E-02 -0.5228620E-02 0.1802596E-02
61 -3.082097 0.110790 0.137179 0.5066054E-02 0.1979847E-01 0.4772380E-03 0.5201130E+00 -0.5294721E+01 0.3728806E-02 -0.2507993E-02 0.1220813E-02
65 -2.268293 -2.154036 -2.041994 0.1207074E-01 0.5028429E-01 0.1769638E-02 0.8704370E+00 -0.1313556E+01 0.1020444E-01 -0.7837799E-02 0.2366636E-02
66 -1.858030 -1.793745 1.837516 0.1105559E-01 0.4874229E-01 0.1595768E-02 0.7756705E+00 -0.1265228E+01 0.9699047E-02 -0.7212521E-02 0.2486526E-02
70 -2.338940 -1.412884 -0.993540 0.2732304E-01 0.1065643E+00 0.1338188E-01 0.1602814E+01 -0.2299351E+01 0.2487750E-01 -0.2311392E-01 0.1763577E-02
71 1.757622 -0.601631 -0.554102 0.6730544E-02 0.2484902E-01 0.4688040E-03 0.6653561E+00 -0.1391279E+01 0.4830397E-02 -0.3448539E-02 0.1381858E-02
74 0.062410 -3.059082 0.095761 0.4394329E-02 0.1621788E-01 0.2855990E-03 0.5009256E+00 -0.2337302E+01 0.3041478E-02 -0.2028486E-02 0.1012992E-02
77 -0.245544 2.944283 0.178289 0.6070848E-02 0.2504417E-01 0.7022726E-03 0.5558899E+00 -0.2740954E+01 0.4754103E-02 -0.3247164E-02 0.1506939E-02
78 -1.133709 2.230803 1.364478 0.2677006E-01 0.1043339E+00 0.1465906E-01 0.1582232E+01 -0.3604990E+01 0.2426733E-01 -0.2245119E-01 0.1816140E-02
79 -1.813919 1.696390 -1.752295 0.1236541E-01 0.6150545E-01 0.2517848E-02 0.7408219E+00 -0.1251598E+01 0.1214943E-01 -0.8922503E-02 0.3226930E-02
82 -2.221210 1.052695 1.468695 0.2445362E-01 0.9105048E-01 0.9682782E-02 0.1559203E+01 -0.2249719E+01 0.2109034E-01 -0.1941806E-01 0.1672281E-02
87 -2.051739 2.055090 2.021540 0.1185962E-01 0.5348929E-01 0.1569003E-02 0.7945679E+00 -0.1070868E+01 0.1068575E-01 -0.7999181E-02 0.2686571E-02
92 -0.626659 -1.698614 0.600354 0.7751262E-02 0.2816558E-01 0.6500076E-03 0.7427600E+00 -0.1477513E+01 0.5565941E-02 -0.4090487E-02 0.1475454E-02
95 -0.574623 0.520444 -1.631730 0.9149425E-02 0.3628069E-01 0.1082051E-02 0.7601989E+00 -0.1481265E+01 0.7195972E-02 -0.5321770E-02 0.1874202E-02
102 0.288207 -1.396086 -1.749698 0.4465662E-02 0.1739661E-01 0.3305986E-03 0.4796874E+00 -0.2663985E+01 0.3247140E-02 -0.2145128E-02 0.1102012E-02
103 -0.575404 -0.575694 1.730435 0.7565136E-02 0.2767146E-01 0.6112868E-03 0.7260094E+00 -0.1445280E+01 0.5448983E-02 -0.3980101E-02 0.1468883E-02
105 -0.245801 -0.513019 -3.131310 0.3055492E-02 0.1131995E-01 0.1078576E-03 0.3916552E+00 -0.1488005E+01 0.2071388E-02 -0.1312789E-02 0.7585992E-03
109 2.212018 1.040804 -1.430880 0.2323680E-01 0.8432160E-01 0.9354425E-02 0.1546327E+01 -0.3229530E+01 0.1948647E-01 -0.1789253E-01 0.1593934E-02
110 0.107340 -0.102371 3.075958 0.4582951E-02 0.1756344E-01 0.3416672E-03 0.4961110E+00 -0.2520686E+01 0.3290300E-02 -0.2189739E-02 0.1100561E-02
112 -1.484799 1.043686 2.216897 0.2621702E-01 0.9976879E-01 0.1176022E-01 0.1598051E+01 -0.2306013E+01 0.2327128E-01 -0.2160037E-01 0.1670914E-02
113 1.688862 0.540876 0.572729 0.7269644E-02 0.2688811E-01 0.5703296E-03 0.6991570E+00 -0.1432580E+01 0.5264644E-02 -0.3807261E-02 0.1457384E-02
114 0.399476 -0.932387 -1.791234 0.4435267E-02 0.1712681E-01 0.3055861E-03 0.4817293E+00 -0.2165038E+01 0.3198238E-02 -0.2114774E-02 0.1083464E-02
118 2.195508 -1.500153 1.017254 0.2179037E-01 0.7773162E-01 0.7324533E-02 0.1507035E+01 -0.2468868E+01 0.1783628E-01 -0.1623965E-01 0.1596625E-02
119 0.578591 0.507482 1.735699 0.7286736E-02 0.2776608E-01 0.6124818E-03 0.6797047E+00 -0.1440131E+01 0.5414045E-02 -0.3886568E-02 0.1527476E-02
124 0.187861 2.958219 -0.246787 0.5874635E-02 0.2396346E-01 0.5639282E-03 0.5500030E+00 -0.1815066E+01 0.4543076E-02 -0.3095287E-02 0.1447790E-02
126 -0.282671 -1.268842 -2.507951 0.3275901E-02 0.1262481E-01 0.1135748E-03 0.3944025E+00 -0.1290998E+01 0.2311603E-02 -0.1467005E-02 0.8445982E-03
127 0.345723 -1.771764 -0.743751 0.6152946E-02 0.2232082E-01 0.5171746E-03 0.6378346E+00 -0.1988906E+01 0.4313345E-02 -0.3046485E-02 0.1266860E-02
129 0.532861 1.678640 0.483755 0.8219877E-02 0.3170515E-01 0.7947859E-03 0.7276549E+00 -0.1435755E+01 0.6245460E-02 -0.4564630E-02 0.1680829E-02
130 2.002925 1.976227 -2.034097 0.1131304E-01 0.4824220E-01 0.1262103E-02 0.8143636E+00 -0.1054167E+01 0.9677313E-02 -0.7294075E-02 0.2383238E-02
137 1.291500 -1.179252 2.218187 0.2353741E-01 0.8711010E-01 0.1130977E-01 0.1529240E+01 -0.1218714E+02 0.2006886E-01 -0.1836020E-01 0.1708665E-02
138 2.044549 -2.071305 2.065684 0.1104147E-01 0.4358506E-01 0.1097425E-02 0.8656061E+00 -0.1134520E+01 0.8836156E-02 -0.6776047E-02 0.2060110E-02
145 3.085540 -0.070218 0.102794 0.4441872E-02 0.1659596E-01 0.3272782E-03 0.4983726E+00 -0.3797591E+01 0.3110618E-02 -0.2072245E-02 0.1038373E-02
148 1.422722 2.165829 -1.036202 0.2435811E-01 0.9121514E-01 0.9375754E-02 0.1546271E+01 -0.2106335E+01 0.2107933E-01 -0.1935487E-01 0.1724458E-02
149 1.752973 1.817579 1.807981 0.1129142E-01 0.5270014E-01 0.1881206E-02 0.7431028E+00 -0.1279405E+01 0.1041509E-01 -0.7655146E-02 0.2759944E-02
150 1.399970 -2.237834 1.044618 0.2360164E-01 0.8716067E-01 0.9941017E-02 0.1535310E+01 -0.3194921E+01 0.2010256E-01 -0.1841494E-01 0.1687612E-02
160 1.534288 0.900848 -2.203474 0.2340376E-01 0.8853752E-01 0.8167916E-02 0.1490374E+01 -0.1873470E+01 0.2025434E-01 -0.1837429E-01 0.1880044E-02
167 1.994772 -1.836737 -1.775441 0.1380861E-01 0.5868693E-01 0.2666065E-02 0.9332294E+00 -0.1413442E+01 0.1206317E-01 -0.9454608E-02 0.2608562E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
59 -2.462360 0.096511 0.143314 0.4342605E-02 0.1755430E-01 0.1396365E-03 0.4537467E+00 -0.1648763E+00 0.3257601E-02 -0.2126626E-02 0.1130975E-02
80 -1.173657 -1.134937 1.191387 0.4764773E-02 0.1682920E-01 0.1047689E-03 0.5524420E+00 -0.1807135E+00 0.3192248E-02 -0.2177197E-02 0.1015052E-02
88 -2.002476 2.002459 1.976115 0.1185223E-01 0.5325240E-01 0.1373209E-02 0.7972739E+00 -0.9125310E+00 0.1064443E-01 -0.7975763E-02 0.2668669E-02
89 -1.199941 1.080446 -1.084875 0.5314593E-02 0.2111576E-01 0.1656062E-03 0.5281895E+00 -0.2713091E+00 0.3984007E-02 -0.2689074E-02 0.1294933E-02
97 0.023204 2.256890 -0.039947 0.4833488E-02 0.1983484E-01 0.1708211E-03 0.4800489E+00 -0.3765069E+00 0.3702544E-02 -0.2446378E-02 0.1256166E-02
99 -0.212226 -0.562902 -2.604586 0.2791081E-02 0.1087438E-01 0.6844997E-04 0.3506141E+00 -0.7249837E+00 0.1971260E-02 -0.1223925E-02 0.7473356E-03
106 0.037480 -0.039357 2.415699 0.3878734E-02 0.1531639E-01 0.1054954E-03 0.4307976E+00 -0.3473078E+00 0.2827659E-02 -0.1826221E-02 0.1001438E-02
108 1.125443 1.077629 1.155563 0.4498768E-02 0.1681941E-01 0.1039989E-03 0.5022944E+00 -0.2079033E+00 0.3155247E-02 -0.2105642E-02 0.1049605E-02
111 0.934992 -1.151283 -1.285309 0.3919685E-02 0.1450895E-01 0.1130344E-03 0.4628028E+00 -0.7776690E+00 0.2697940E-02 -0.1768644E-02 0.9292964E-03
116 -1.933075 -1.897999 -1.871121 0.1098395E-01 0.4764613E-01 0.8661587E-03 0.7849637E+00 -0.5856831E+00 0.9499374E-02 -0.7087217E-02 0.2412157E-02
117 -0.083559 -2.380616 -0.081973 0.3623814E-02 0.1388309E-01 0.8045251E-04 0.4243624E+00 -0.2659791E+00 0.2559325E-02 -0.1647879E-02 0.9114464E-03
151 1.944979 -1.972232 1.956780 0.1098341E-01 0.4307377E-01 0.8105933E-03 0.8682177E+00 -0.7925373E+00 0.8737188E-02 -0.6705932E-02 0.2031256E-02
156 2.400693 -0.040252 0.024487 0.3680020E-02 0.1423983E-01 0.8762296E-04 0.4244812E+00 -0.2350344E+00 0.2625162E-02 -0.1690365E-02 0.9347969E-03
166 1.972627 1.938779 -1.997813 0.1131059E-01 0.4807859E-01 0.1145020E-02 0.8168403E+00 -0.9369185E+00 0.9649454E-02 -0.7279260E-02 0.2370194E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
60 -3.278132 -0.024606 3.294243 0.2001499E+00 0.7561235E+00 0.2156949E+01 0.6241363E+01 0.2271431E-02 0.3226556E+00 -0.4562804E+00 -0.1336248E+00
62 -1.752182 0.523874 1.779693 0.4084101E-01 0.1705362E+00 0.7039052E-01 0.1957150E+01 0.1074276E-01 0.4232958E-01 -0.4202510E-01 0.3044815E-03
63 -3.056071 0.883651 2.008332 0.9287208E-01 0.3858738E+00 0.4530862E+00 0.3401286E+01 0.3986660E-02 0.1189984E+00 -0.1415284E+00 -0.2252998E-01
64 -3.095592 -1.992358 -0.831426 0.9362273E-01 0.3887978E+00 0.4630310E+00 0.3421303E+01 0.8442212E-02 0.1202244E+00 -0.1432494E+00 -0.2302498E-01
67 -1.830599 -1.712910 -0.464033 0.5003169E-01 0.2132641E+00 0.1163387E+00 0.2195015E+01 0.1984938E-01 0.5504892E-01 -0.5678182E-01 -0.1732902E-02
68 -2.901799 -1.831254 0.628994 0.1252751E+00 0.5259849E+00 0.8808725E+00 0.4109108E+01 0.1414936E-01 0.1777195E+00 -0.2239428E+00 -0.4622330E-01
69 -3.189723 3.273148 -0.058577 0.2262382E+00 0.8377816E+00 0.2759875E+01 0.6909164E+01 0.3302580E-02 0.3808124E+00 -0.5521794E+00 -0.1713670E+00
72 -3.142888 -0.837255 -1.973219 0.1643323E+00 0.6306464E+00 0.1426537E+01 0.5387229E+01 0.3628046E-01 0.2466676E+00 -0.3356735E+00 -0.8900598E-01
73 -2.904784 -0.588053 1.868576 0.1324192E+00 0.5547290E+00 0.9892101E+00 0.4273503E+01 0.1693409E-01 0.1912313E+00 -0.2437804E+00 -0.5254909E-01
75 -0.599321 -2.865222 1.895965 0.1138575E+00 0.4832074E+00 0.7255638E+00 0.3814309E+01 0.2157068E-01 0.1573305E+00 -0.1938592E+00 -0.3652865E-01
76 -3.325906 0.150596 -3.141091 0.2257896E+00 0.8464797E+00 0.2775745E+01 0.6815588E+01 0.4835951E-02 0.3814656E+00 -0.5513113E+00 -0.1698457E+00
81 -2.831117 1.845355 -0.521981 0.1247150E+00 0.5171535E+00 0.8409493E+00 0.4148184E+01 0.1383689E-01 0.1755776E+00 -0.2218668E+00 -0.4628921E-01
83 -3.044009 2.059104 0.863883 0.1638938E+00 0.6336581E+00 0.1422682E+01 0.5337801E+01 0.3904234E-01 0.2465405E+00 -0.3346665E+00 -0.8812602E-01
84 -2.011179 -3.044146 -0.838101 0.1059930E+00 0.4067227E+00 0.5640814E+00 0.4022012E+01 0.7269093E-01 0.1359473E+00 -0.1702139E+00 -0.3426660E-01
85 -1.869655 -2.849903 0.640393 0.1436510E+00 0.6042766E+00 0.1185185E+01 0.4493230E+01 0.1594155E-01 0.2138442E+00 -0.2766192E+00 -0.6277503E-01
86 -1.735846 1.765365 0.581436 0.4647394E-01 0.1831032E+00 0.8279546E-01 0.2260822E+01 0.1888546E-01 0.4776569E-01 -0.4975558E-01 -0.1989890E-02
90 -0.105386 2.942721 0.039258 0.6103269E-02 0.2423545E-01 0.8381664E-03 0.5795616E+00 0.2003372E+01 0.4624488E-02 -0.3190115E-02 0.1434373E-02
91 -2.012659 3.062209 0.875363 0.1614988E+00 0.6309370E+00 0.1392595E+01 0.5230896E+01 0.6191561E-01 0.2426714E+00 -0.3276086E+00 -0.8493716E-01
93 -1.820824 2.751393 -0.541764 0.1415252E+00 0.5930654E+00 0.1112436E+01 0.4465807E+01 0.1657650E-01 0.2091990E+00 -0.2701318E+00 -0.6093271E-01
94 -2.232960 -0.877469 -3.031169 0.1344712E+00 0.4979048E+00 0.9001982E+00 0.4884823E+01 0.1027232E+00 0.1843248E+00 -0.2441735E+00 -0.5984863E-01
96 -1.867094 -0.592021 2.882922 0.1461082E+00 0.6096807E+00 0.1215227E+01 0.4581087E+01 0.1445234E-01 0.2179884E+00 -0.2835567E+00 -0.6556828E-01
98 -1.880021 -0.502196 -1.667367 0.5323545E-01 0.2138513E+00 0.1185652E+00 0.2427558E+01 0.2730576E-01 0.5727257E-01 -0.6108231E-01 -0.3809739E-02
100 -1.596963 -2.679908 -2.446374 0.3890232E-01 0.1041902E+00 0.5591832E-01 0.2954010E+01 0.2352430E-01 0.3018917E-01 -0.3433077E-01 -0.4141606E-02
101 -1.888897 0.512451 -2.735393 0.1398559E+00 0.5845504E+00 0.1088042E+01 0.4442145E+01 0.8069530E-02 0.2056191E+00 -0.2651007E+00 -0.5948154E-01
104 -0.221964 -1.419170 -3.365047 0.5198121E-02 0.1821574E-01 0.6253208E-03 0.5900793E+00 0.9210959E-01 0.3483820E-02 -0.2413706E-02 0.1070114E-02
107 -0.852503 3.027162 2.011036 0.1010309E+00 0.3937854E+00 0.4943917E+00 0.3835104E+01 0.1577079E-01 0.1285562E+00 -0.1586661E+00 -0.3010988E-01
115 -0.753972 -3.330175 -1.445439 0.3049380E+00 -0.1498902E+01 0.4994095E+01 -0.6351253E+01 0.1137845E-02 0.1468457E+00 -0.6684168E+00 -0.5215711E+00
120 -0.516098 1.738455 1.778616 0.4880478E-01 0.1936113E+00 0.9446511E-01 0.2319813E+01 0.3623232E-01 0.5098281E-01 -0.5356278E-01 -0.2579976E-02
121 -0.864221 2.055741 3.034742 0.1500619E+00 0.5840125E+00 0.1179519E+01 0.5000059E+01 0.3469289E-01 0.2190061E+00 -0.2920091E+00 -0.7300301E-01
122 1.949279 3.016154 -0.884316 0.9549059E-01 0.3965678E+00 0.4819036E+00 0.3466544E+01 0.2401937E-02 0.1233746E+00 -0.1476073E+00 -0.2423267E-01
123 -0.563986 2.685435 -1.825474 0.1242816E+00 0.5171664E+00 0.8350720E+00 0.4124086E+01 0.8044446E-02 0.1750627E+00 -0.2208338E+00 -0.4577108E-01
125 -0.592523 -1.851083 2.896360 0.1083092E+00 0.4601903E+00 0.6499075E+00 0.3685120E+01 0.2570908E-01 0.1473590E+00 -0.1796705E+00 -0.3231149E-01
128 0.262161 -1.185574 -1.859384 0.4496625E-02 0.1752351E-01 0.3930201E-03 0.4817294E+00 0.9764223E+00 0.3272318E-02 -0.2163758E-02 0.1108560E-02
131 -0.586681 -0.462835 -0.448776 0.1869423E+00 0.5051847E+00 0.1344723E+01 0.8336987E+01 0.2278305E-01 0.2596857E+00 -0.3930752E+00 -0.1333895E+00
132 -0.049483 -3.279997 3.323957 0.1986814E+00 0.7506709E+00 0.2125637E+01 0.6210009E+01 0.1240687E-02 0.3193482E+00 -0.4510287E+00 -0.1316805E+00
133 0.521621 -1.773025 1.767843 0.3946395E-01 0.1668637E+00 0.6602525E-01 0.1889088E+01 0.1935289E-01 0.4094480E-01 -0.4017367E-01 0.7711330E-03
134 0.049757 -3.235212 -1.359682 0.3990140E-01 0.1091945E+00 0.6206114E-01 0.2940305E+01 0.2726069E-02 0.3157681E-01 -0.3585498E-01 -0.4278175E-02
135 -0.577420 1.708980 -2.778457 0.1297157E+00 0.5407479E+00 0.9183973E+00 0.4235836E+01 0.1475786E-01 0.1855630E+00 -0.2359390E+00 -0.5037599E-01
136 -2.040040 0.904730 3.039672 0.1049652E+00 0.4318245E+00 0.5873093E+00 0.3727191E+01 0.1468396E-01 0.1390329E+00 -0.1701098E+00 -0.3107681E-01
139 -0.112653 3.094268 -3.248970 0.2253037E+00 0.8400274E+00 0.2748868E+01 0.6843320E+01 0.2413533E-03 0.3795286E+00 -0.5490503E+00 -0.1695217E+00
140 0.522708 2.806918 1.825358 0.1576468E+00 0.6442318E+00 0.1378043E+01 0.4920918E+01 0.9035464E-02 0.2394641E+00 -0.3178703E+00 -0.7840619E-01
141 0.079170 3.240254 3.230148 0.2229676E+00 0.8267310E+00 0.2674611E+01 0.6833637E+01 0.2182135E-02 0.3731876E+00 -0.5396925E+00 -0.1665049E+00
142 0.432712 -0.503605 0.465624 0.1826517E+00 0.4786855E+00 0.1247386E+01 0.8464522E+01 0.2280451E-02 0.2486077E+00 -0.3775441E+00 -0.1289364E+00
143 0.441500 0.430271 -0.486155 0.1778512E+00 0.4604843E+00 0.1167616E+01 0.8417044E+01 0.8829991E-02 0.2382439E+00 -0.3613667E+00 -0.1231228E+00
144 0.866416 -3.085428 2.069034 0.1311484E+00 0.5301016E+00 0.9323125E+00 0.4400738E+01 0.1985307E-01 0.1855519E+00 -0.2385783E+00 -0.5302646E-01
146 0.579120 1.841334 2.859548 0.1819595E+00 0.7365277E+00 0.1861437E+01 0.5466573E+01 0.2227539E-01 0.2905164E+00 -0.3969008E+00 -0.1063845E+00
147 0.843103 1.926625 -3.052674 0.1679540E+00 0.6524251E+00 0.1505595E+01 0.5400075E+01 0.5037443E-01 0.2555352E+00 -0.3479641E+00 -0.9242894E-01
152 1.222211 -2.346770 -2.058967 0.5229075E-01 0.1272390E+00 0.1068699E+00 0.3960053E+01 0.5024920E-02 0.4220122E-01 -0.5259269E-01 -0.1039147E-01
153 0.860731 -2.016212 3.107809 0.1248586E+00 0.5052777E+00 0.8403628E+00 0.4253834E+01 0.9471693E-02 0.1737699E+00 -0.2212204E+00 -0.4745049E-01
154 1.249065 -1.824516 -2.617332 0.2970607E+00 -0.1408394E+01 0.4687713E+01 -0.6470894E+01 0.2304290E-02 0.1449997E+00 -0.6420979E+00 -0.4970982E+00
155 1.703741 -1.819213 0.485724 0.3569781E-01 0.1499459E+00 0.5207152E-01 0.1778612E+01 0.6012790E-02 0.3610329E-01 -0.3472012E-01 0.1383173E-02
157 0.808890 2.971261 -2.046138 0.1635975E+00 0.6323905E+00 0.1419123E+01 0.5332395E+01 0.4104730E-01 0.2459049E+00 -0.3337122E+00 -0.8780729E-01
158 1.761346 2.817517 0.568290 0.1078354E+00 0.4671172E+00 0.6587799E+00 0.3604037E+01 0.1788595E-01 0.1479990E+00 -0.1792187E+00 -0.3121973E-01
159 1.816133 0.464032 -1.742609 0.3488993E-01 0.1456136E+00 0.4873805E-01 0.1762969E+01 0.2082370E-01 0.3496528E-01 -0.3352716E-01 0.1438125E-02
161 1.860011 0.558965 2.844914 0.7824837E-01 0.3412037E+00 0.3289540E+00 0.2891067E+01 0.1850006E-01 0.9796908E-01 -0.1106372E+00 -0.1266815E-01
162 1.818540 -2.918366 -0.649611 0.1687728E+00 0.6642793E+00 0.1549048E+01 0.5346871E+01 0.1089217E-01 0.2587055E+00 -0.3513412E+00 -0.9263571E-01
163 1.988821 -3.126488 0.852089 0.1168958E+00 0.4719817E+00 0.7288406E+00 0.4080245E+01 0.6019063E-02 0.1589053E+00 -0.1998152E+00 -0.4090990E-01
164 2.060007 0.796117 -3.032747 0.8635128E-01 0.3579260E+00 0.3862381E+00 0.3247889E+01 0.1186187E-01 0.1080920E+00 -0.1267025E+00 -0.1861049E-01
165 1.735593 1.707515 -0.532673 0.3926474E-01 0.1645305E+00 0.6446915E-01 0.1899785E+01 0.1778578E-01 0.4044562E-01 -0.3975860E-01 0.6870163E-03
168 2.888179 -1.912102 -0.608720 0.1054643E+00 0.4456711E+00 0.6106049E+00 0.3640053E+01 0.2375572E-01 0.1418730E+00 -0.1723281E+00 -0.3045518E-01
169 3.036017 -2.100374 0.832757 0.8562227E-01 0.3529271E+00 0.3707018E+00 0.3247676E+01 0.2323948E-01 0.1065792E+00 -0.1249267E+00 -0.1834745E-01
170 2.823303 1.856891 0.610530 0.1417213E+00 0.5945402E+00 0.1148291E+01 0.4465025E+01 0.1268794E-01 0.2096999E+00 -0.2707648E+00 -0.6106487E-01
171 3.047941 2.056900 -0.869951 0.1362003E+00 0.5479231E+00 0.1010127E+01 0.4534442E+01 0.1428957E-01 0.1948424E+00 -0.2527041E+00 -0.5786164E-01
172 2.862439 0.562815 1.859397 0.1161220E+00 0.4961365E+00 0.7607341E+00 0.3838864E+01 0.1468490E-01 0.1620478E+00 -0.2000614E+00 -0.3801365E-01
173 3.186398 3.296422 0.073837 0.2004435E+00 0.7566010E+00 0.2161865E+01 0.6252678E+01 0.3506436E-02 0.3232161E+00 -0.4572820E+00 -0.1340659E+00
174 2.982325 -0.631359 -1.821581 0.1487911E+00 0.6116917E+00 0.1248833E+01 0.4706618E+01 0.2049635E-01 0.2219069E+00 -0.2908909E+00 -0.6898400E-01
175 3.105169 -0.930246 2.023112 0.1572813E+00 0.6186526E+00 0.1345691E+01 0.5104597E+01 0.3403522E-01 0.2346909E+00 -0.3147187E+00 -0.8002779E-01
176 3.314537 0.000122 3.258356 0.1983905E+00 0.7489676E+00 0.2118170E+01 0.6208952E+01 0.8141915E-03 0.3185906E+00 -0.4499392E+00 -0.1313487E+00
177 3.413796 -0.049648 -3.240391 0.1990221E+00 0.7461073E+00 0.2118372E+01 0.6265862E+01 0.6428554E-02 0.3191431E+00 -0.4517594E+00 -0.1326163E+00
178 3.118850 0.874993 -2.017740 0.1144062E+00 0.4745963E+00 0.7093160E+00 0.3914759E+01 0.3181937E-02 0.1565131E+00 -0.1943772E+00 -0.3786406E-01
179 3.209434 -3.388555 -0.106625 0.1932286E+00 0.7277851E+00 0.1999712E+01 0.6114989E+01 0.7723527E-02 0.3067308E+00 -0.4315152E+00 -0.1247845E+00
180 -3.280693 -3.255097 0.058258 0.1990574E+00 0.7612072E+00 0.2153748E+01 0.6143379E+01 0.9178669E-03 0.3217172E+00 -0.4531326E+00 -0.1314154E+00
181 -2.888795 0.586048 -1.762197 0.1471794E+00 0.6215184E+00 0.1227499E+01 0.4548878E+01 0.2423052E-01 0.2213868E+00 -0.2873941E+00 -0.6600726E-01
182 -1.665593 -2.118861 -3.044923 0.3102781E+00 -0.1524900E+01 0.5202106E+01 -0.6426239E+01 0.3115787E-02 0.1541572E+00 -0.6895394E+00 -0.5353822E+00
183 -0.493829 0.469061 0.489009 0.1718456E+00 0.4356553E+00 0.1061506E+01 0.8401710E+01 0.8934841E-02 0.2251196E+00 -0.3413254E+00 -0.1162058E+00
184 2.040421 -0.889442 3.077247 0.1269676E+00 0.5141435E+00 0.8704169E+00 0.4298831E+01 0.1397774E-01 0.1777829E+00 -0.2270299E+00 -0.4924703E-01
185 0.536942 1.655483 -1.755711 0.5128737E-01 0.2043469E+00 0.1065908E+00 0.2387422E+01 0.1619079E-01 0.5438541E-01 -0.5768409E-01 -0.3298683E-02
186 2.022633 -0.674332 -2.870966 0.1314952E+00 0.5122084E+00 0.9191931E+00 0.4574561E+01 0.1063706E+00 0.1829984E+00 -0.2379448E+00 -0.5494633E-01
187 1.765085 -0.587365 1.734348 0.3780933E-01 0.1592814E+00 0.5942767E-01 0.1842665E+01 0.2230942E-01 0.3877616E-01 -0.3773197E-01 0.1044187E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 133 1 13 2.454803 2.456852 32
2 125 1 24 2.040671 2.040825 28
3 75 1 26 2.020753 2.020916 25
4 153 1 33 1.993313 1.993579 26
5 144 1 39 1.974168 1.974445 26
6 132 1 41 1.815611 1.815620 25
7 142 2 13 1.706795 1.706802 21
8 131 2 14 1.694846 1.694897 23
9 143 2 15 1.718437 1.718452 24
10 183 2 16 1.734051 1.734076 23
11 185 3 15 2.359205 2.361016 28
12 135 3 23 1.971783 1.972204 29
13 123 3 25 1.989366 1.989788 28
14 147 3 34 1.881182 1.881559 28
15 157 3 40 1.892172 1.892556 27
16 139 3 43 1.767098 1.767113 23
17 120 4 16 2.378536 2.380170 32
18 146 4 22 1.842327 1.842571 27
19 140 4 27 1.898580 1.898892 29
20 121 4 35 1.927068 1.927579 27
21 107 4 38 2.083865 2.084286 27
22 141 4 44 1.771239 1.771246 27
23 155 5 13 2.495086 2.497039 29
24 168 5 18 2.050731 2.050852 25
25 162 5 28 1.878509 1.878574 24
26 169 5 29 2.144568 2.144906 28
27 163 5 39 2.018914 2.019128 25
28 179 5 45 1.826503 1.826512 24
29 165 6 15 2.460313 2.462321 29
30 170 6 20 1.935260 1.935460 27
31 158 6 27 2.038480 2.038702 25
32 171 6 31 1.959983 1.960227 26
33 122 6 40 2.096495 2.096777 29
34 173 6 46 1.812324 1.812334 25
35 86 7 16 2.402242 2.404063 30
36 81 7 19 1.988036 1.988398 25
37 93 7 25 1.937174 1.937657 26
38 83 7 32 1.891774 1.892186 25
39 91 7 38 1.896177 1.896618 29
40 69 7 47 1.765538 1.765551 21
41 67 8 14 2.354208 2.356645 27
42 68 8 17 1.984642 1.984807 24
43 85 8 26 1.930277 1.930478 26
44 64 8 30 2.105642 2.105906 26
45 84 8 37 2.071641 2.072022 25
46 180 8 48 1.814714 1.814721 23
47 98 9 14 2.336675 2.338652 30
48 181 9 19 1.921448 1.921883 25
49 101 9 23 1.942606 1.943032 27
50 72 9 30 1.892185 1.892594 24
51 94 9 36 1.979352 1.980044 26
52 76 9 49 1.765988 1.766001 22
53 62 10 16 2.446095 2.448066 27
54 73 10 17 1.963027 1.963222 25
55 96 10 24 1.924521 1.924733 27
56 63 10 32 2.108040 2.108326 26
57 136 10 35 2.061278 2.061527 29
58 60 10 50 1.812896 1.812905 24
59 187 11 13 2.471594 2.473859 29
60 172 11 20 2.011835 2.012007 27
61 161 11 22 2.163879 2.164144 26
62 175 11 29 1.904612 1.904790 25
63 184 11 33 1.986596 1.986865 25
64 176 11 51 1.816167 1.816186 26
65 159 12 15 2.506011 2.507977 29
66 174 12 18 1.918616 1.918883 25
67 186 12 21 1.981673 1.982221 26
68 178 12 31 2.027032 2.027276 25
69 164 12 34 2.136536 2.136846 26
70 177 12 42 1.815264 1.815279 25
71 128 14 21 3.429164 3.500740 37
72 104 21 36 3.277302 3.278363 35
73 154 21 54 1.017972 1.018031 19
74 90 25 27 3.212417 3.216805 35
75 134 28 53 1.759820 1.760994 25
76 152 28 54 1.656943 1.658736 25
77 182 36 52 1.005981 1.006038 19
78 100 37 52 1.796222 1.799712 26
79 115 37 53 1.011970 1.012056 19

Timing

Factor
Cpu 292469.75
System 692.40
Elapsed 295365.39


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