GENERAL INFO

Title: /AsTaW As01Ta04W05O31-3H-iso-2220
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114956
Program: ADF 2019
Author: Buils, Jordi
Formula: H3AsO31Ta4W5
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: -4
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 0.69
System 0.04
Elapsed 6.20

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.35
System 0.06
Elapsed 2.10

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.45
System 0.06
Elapsed 3.54

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.93
System 0.04
Elapsed 1.89

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.45
System 0.06
Elapsed 3.54

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -304.5857 eV
Kinetic Energy 334.1685 eV
Coulomb (Steric+OrbInt) Energy -55.5739 eV
XC Energy -325.7486 eV
Solvation -20.0896 eV
Total Bonding Energy -371.8293 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000048971
Orthogonalized Fragments: 0.00037908061172
SCF: 0.00029533372114

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
-13.91880505 -22.51261314 -11.33149977 28.79155730

Quadrupole moment

XX YY ZZ XY XZ YZ
2.29178771 15.43241805 33.68858885 -7.14598865 10.88372836 4.85420094

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.665124 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.955 40.880 189.704 279.539
Internal Energy (kcal.mol-1): 0.889 0.889 114.847 116.624
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 176.516 182.478
G (kJ.mol-1 // kcal.mol-1) -35734.3 // -8540.7

QTAIM

Geometry in the CP search

Atom x y z
W 0.349734 -2.427594 2.928778
W 0.039296 2.381587 -2.604621
W 2.318757 -2.541227 0.044915
W -2.610429 0.057386 2.358099
W 2.724080 0.004247 2.424920
O 3.373302 -3.886371 -0.234714
O 3.587624 4.134639 0.179191
O -3.673746 4.021235 -0.054453
O 0.966701 -0.935308 0.990671
O -1.031846 -1.084252 -1.027791
O 0.975606 0.918683 -1.016125
O -1.009802 0.969063 0.917388
O -3.030380 -1.148187 0.904162
O 2.801300 -1.281243 -1.272915
O 4.014273 0.205452 3.564836
O 3.150473 1.217774 1.125383
O 0.260331 3.546271 4.108885
O 1.325086 1.051528 3.087456
O -1.085292 0.879168 -3.112135
O -1.169378 -1.383056 2.751590
O -1.306685 2.770873 -1.245425
O -0.379622 3.480297 -3.879590
O 1.175478 3.053478 1.300994
O 0.807043 -3.081930 -1.001740
O 3.302701 -1.605992 1.434716
O 4.018937 -0.084495 -3.677248
O 3.621569 1.740450 -1.471877
O -3.465427 1.497305 1.420371
O 1.715062 -1.468853 3.628193
O 1.534177 1.412117 -3.452447
O -1.548828 1.240540 3.387922
O -3.843371 -0.412697 3.481982
O -1.479371 3.581242 1.782664
O 1.202483 -3.404313 1.604329
O 1.322261 3.410216 -1.603682
O -0.047377 -3.603225 4.143624
Ta -0.046774 2.483930 2.729481
Ta 2.482228 2.784434 -0.100825
Ta -2.431411 2.823262 0.351835
Ta 2.827488 0.357407 -2.440516
As -0.072897 -0.063142 -0.078022
H -1.146610 0.094656 -2.507136
H -2.405489 -1.228740 0.130311
H 0.022243 -2.457919 -1.075836

Total CPs

Type CP Number
3,-3 44
3,+3 4
3,+1 22
3,-1 61

CP type: (3,-3) Atom

CP # x y z rho
1 0.349734 -2.427594 2.928778 0.4361416E+07
2 0.039296 2.381587 -2.604621 0.4361415E+07
3 2.318757 -2.541227 0.044915 0.4361414E+07
4 -2.610429 0.057386 2.358099 0.4361414E+07
5 2.724080 0.004247 2.424920 0.4361415E+07
6 3.373302 -3.886371 -0.234714 0.3193663E+03
7 3.587624 4.134639 0.179191 0.3192024E+03
8 -3.673746 4.021235 -0.054453 0.3191891E+03
9 0.966701 -0.935308 0.990671 0.3190142E+03
10 -1.031846 -1.084252 -1.027791 0.3192443E+03
11 0.975606 0.918683 -1.016125 0.3189945E+03
12 -1.009802 0.969063 0.917388 0.3189884E+03
13 -3.030380 -1.148187 0.904162 0.3187213E+03
14 2.801300 -1.281243 -1.272915 0.3188080E+03
15 4.014273 0.205452 3.564836 0.3193478E+03
16 3.150473 1.217774 1.125383 0.3189300E+03
17 0.260331 3.546271 4.108885 0.3192013E+03
18 1.325086 1.051528 3.087456 0.3188692E+03
19 -1.085292 0.879168 -3.112135 0.3187084E+03
20 -1.169378 -1.383056 2.751590 0.3188425E+03
21 -1.306685 2.770873 -1.245425 0.3187862E+03
22 -0.379622 3.480297 -3.879590 0.3193388E+03
23 1.175478 3.053478 1.300994 0.3188216E+03
24 0.807043 -3.081930 -1.001740 0.3187424E+03
25 3.302701 -1.605992 1.434716 0.3189520E+03
26 4.018937 -0.084495 -3.677248 0.3191903E+03
27 3.621569 1.740450 -1.471877 0.3189457E+03
28 -3.465427 1.497305 1.420371 0.3189163E+03
29 1.715062 -1.468853 3.628193 0.3190685E+03
30 1.534177 1.412117 -3.452447 0.3189101E+03
31 -1.548828 1.240540 3.387922 0.3189420E+03
32 -3.843371 -0.412697 3.481982 0.3193502E+03
33 -1.479371 3.581242 1.782664 0.3189270E+03
34 1.202483 -3.404313 1.604329 0.3189949E+03
35 1.322261 3.410216 -1.603682 0.3189109E+03
36 -0.047377 -3.603225 4.143624 0.3193293E+03
37 -0.046774 2.483930 2.729481 0.3882646E+07
38 2.482228 2.784434 -0.100825 0.3882646E+07
39 -2.431411 2.823262 0.351835 0.3882647E+07
40 2.827488 0.357407 -2.440516 0.3882647E+07
41 -0.072897 -0.063142 -0.078022 0.4276089E+05
42 -1.146610 0.094656 -2.507136 0.4460322E+00
43 -2.405489 -1.228740 0.130311 0.4393348E+00
44 0.022243 -2.457919 -1.075836 0.4299317E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
45 1.127831 1.110055 1.072305 0.4158029E-02 0.1559300E-01 0.9194749E-04 0.4751483E+00 -0.3218314E+00 0.2907541E-02 -0.1916833E-02 0.9907089E-03
67 -0.059328 0.040667 2.439706 0.3812243E-02 0.1543733E-01 0.1211524E-03 0.4152808E+00 -0.3636003E+00 0.2840006E-02 -0.1820680E-02 0.1019326E-02
70 0.037503 2.452386 -0.023623 0.3772339E-02 0.1464582E-01 0.1233657E-03 0.4301144E+00 -0.3498079E+00 0.2703444E-02 -0.1745433E-02 0.9580107E-03
103 2.457395 0.016577 -0.030847 0.3990118E-02 0.1582618E-01 0.1400196E-03 0.4370655E+00 -0.1940209E+00 0.2925908E-02 -0.1895271E-02 0.1030637E-02

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
46 -2.181983 1.458268 1.010185 0.2848804E-01 0.1105472E+00 0.1506458E-01 0.1656417E+01 -0.2583989E+01 0.2605421E-01 -0.2447162E-01 0.1582589E-02
47 -0.066938 -0.003428 2.857255 0.3993537E-02 0.1592727E-01 0.2269340E-03 0.4349119E+00 -0.1552514E+01 0.2943168E-02 -0.1904519E-02 0.1038649E-02
49 0.550485 1.688396 0.517467 0.6864523E-02 0.2556373E-01 0.5096896E-03 0.6683535E+00 -0.1420675E+01 0.4972522E-02 -0.3554112E-02 0.1418411E-02
52 -0.618663 -0.581667 1.530691 0.9589177E-02 0.3738543E-01 0.1170831E-02 0.7977736E+00 -0.1501536E+01 0.7473618E-02 -0.5600878E-02 0.1872740E-02
56 -1.694591 -0.414874 0.480447 0.1212928E-01 0.4745284E-01 0.1978843E-02 0.9298426E+00 -0.1571296E+01 0.9747293E-02 -0.7631376E-02 0.2115917E-02
58 0.482322 0.582452 1.713165 0.7058841E-02 0.2706318E-01 0.5538603E-03 0.6613885E+00 -0.1388535E+01 0.5256334E-02 -0.3746872E-02 0.1509462E-02
59 2.850415 -0.019022 -0.052341 0.4155935E-02 0.1609339E-01 0.2812231E-03 0.4599884E+00 -0.2629451E+01 0.2990680E-02 -0.1958014E-02 0.1032667E-02
64 -1.054416 2.203754 1.488075 0.2090882E-01 0.7122884E-01 0.6110574E-02 0.1535228E+01 -0.2436451E+01 0.1642783E-01 -0.1504845E-01 0.1379381E-02
65 0.008982 2.791773 -0.031954 0.3866618E-02 0.1470664E-01 0.2096994E-03 0.4463257E+00 -0.1767802E+01 0.2724605E-02 -0.1772549E-02 0.9520554E-03
69 -0.400509 0.438594 -1.731938 0.1155664E-01 0.4440508E-01 0.1756840E-02 0.9167123E+00 -0.1592219E+01 0.9096959E-02 -0.7092648E-02 0.2004312E-02
71 -0.588702 1.519498 -0.635727 0.1008955E-01 0.3834194E-01 0.1247523E-02 0.8466927E+00 -0.1520881E+01 0.7742982E-02 -0.5900481E-02 0.1842501E-02
76 -0.926632 1.424423 2.140204 0.2519993E-01 0.9585316E-01 0.9772305E-02 0.1557181E+01 -0.1917712E+01 0.2219472E-01 -0.2042615E-01 0.1768568E-02
81 0.476333 -1.693829 -0.337913 0.1252849E-01 0.4893965E-01 0.2013043E-02 0.9515908E+00 -0.1510804E+01 0.1009705E-01 -0.7959181E-02 0.2137866E-02
86 1.851342 1.763886 1.792493 0.1142262E-01 0.5384343E-01 0.1982043E-02 0.7414640E+00 -0.1287904E+01 0.1063736E-01 -0.7813867E-02 0.2823496E-02
88 1.755267 0.560099 0.470044 0.7034563E-02 0.2714429E-01 0.5567954E-03 0.6556366E+00 -0.1387957E+01 0.5265581E-02 -0.3745090E-02 0.1520491E-02
90 1.551574 -0.596156 -0.602973 0.1003404E-01 0.3836925E-01 0.1200481E-02 0.8383452E+00 -0.1469142E+01 0.7735153E-02 -0.5877994E-02 0.1857159E-02
93 0.967762 -2.097812 1.484400 0.2841038E-01 0.1117519E+00 0.1768501E-01 0.1631123E+01 -0.5570267E+01 0.2622036E-01 -0.2450275E-01 0.1717614E-02
104 1.447685 1.021731 -2.179601 0.2918261E-01 0.1145326E+00 0.1721197E-01 0.1664273E+01 -0.3271354E+01 0.2703098E-01 -0.2542883E-01 0.1602155E-02
105 2.217108 1.497136 -1.053898 0.2035969E-01 0.6822406E-01 0.5478574E-02 0.1533302E+01 -0.2302188E+01 0.1572935E-01 -0.1440268E-01 0.1326669E-02
107 1.428624 2.147696 -0.978628 0.2461144E-01 0.9331308E-01 0.9673593E-02 0.1537797E+01 -0.2061001E+01 0.2153120E-01 -0.1973414E-01 0.1797067E-02
108 1.411145 -1.100253 2.263760 0.2065875E-01 0.7378085E-01 0.6597285E-02 0.1452701E+01 -0.2515631E+01 0.1676270E-01 -0.1508020E-01 0.1682509E-02
111 2.137646 -0.970871 1.415190 0.3104376E-01 0.1205203E+00 0.1828497E-01 0.1753248E+01 -0.2679794E+01 0.2889097E-01 -0.2765186E-01 0.1239110E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
48 -3.277161 -0.196330 2.965724 0.2463256E+00 0.9157944E+00 0.3308505E+01 0.7283351E+01 0.2941623E-02 0.4305512E+00 -0.6321539E+00 -0.2016026E+00
50 -2.965018 2.110692 0.917112 0.1239359E+00 0.5066653E+00 0.8348374E+00 0.4190065E+01 0.3321104E-01 0.1729009E+00 -0.2191355E+00 -0.4623458E-01
51 -1.770418 0.501120 1.600398 0.5430599E-01 0.2201499E+00 0.1227778E+00 0.2437666E+01 0.2035830E-01 0.5905215E-01 -0.6306682E-01 -0.4014670E-02
53 -2.800426 -0.574924 1.570298 0.1469370E+00 0.5720366E+00 0.1144437E+01 0.4928801E+01 0.8245326E-01 0.2128167E+00 -0.2826243E+00 -0.6980756E-01
54 -3.100548 3.468141 0.133289 0.2226573E+00 0.8319762E+00 0.2668742E+01 0.6774808E+01 0.5389965E-02 0.3735160E+00 -0.5390380E+00 -0.1655220E+00
55 -3.048430 0.826831 1.849877 0.1528253E+00 0.5761938E+00 0.1206258E+01 0.5224401E+01 0.2055381E-01 0.2214601E+00 -0.2988717E+00 -0.7741165E-01
57 -2.543309 -1.208991 0.304409 0.3168134E+00 -0.1620598E+01 0.5616910E+01 -0.6260522E+01 0.1456363E-02 0.1526415E+00 -0.7104325E+00 -0.5577910E+00
60 -1.846346 -0.696582 2.557963 0.9841905E-01 0.4112692E+00 0.5076571E+00 0.3515218E+01 0.4256463E-01 0.1287824E+00 -0.1547475E+00 -0.2596510E-01
61 -2.030582 0.688982 2.892175 0.1620606E+00 0.6356009E+00 0.1407262E+01 0.5222651E+01 0.3371096E-01 0.2442469E+00 -0.3295935E+00 -0.8534667E-01
62 -1.828650 2.787244 -0.493093 0.1317989E+00 0.5783966E+00 0.1013270E+01 0.4066683E+01 0.3235946E-01 0.1944059E+00 -0.2442127E+00 -0.4980678E-01
63 -1.684532 1.851541 0.620175 0.4489598E-01 0.1937033E+00 0.8994414E-01 0.2017539E+01 0.2501800E-01 0.4856738E-01 -0.4870894E-01 -0.1415589E-03
66 -1.916260 3.220855 1.115264 0.1673422E+00 0.6451949E+00 0.1520618E+01 0.5427476E+01 0.2632634E-01 0.2534400E+00 -0.3455812E+00 -0.9214125E-01
68 -1.079125 -0.271108 -1.971570 0.3001098E-01 0.9332483E-01 0.3395065E-01 0.2140012E+01 0.4698782E-01 0.2387565E-01 -0.2442009E-01 -0.5444423E-03
72 1.604680 -1.701135 0.509828 0.6003259E-01 0.2385906E+00 0.1522670E+00 0.2658306E+01 0.1223852E-01 0.6619206E-01 -0.7273646E-01 -0.6544401E-02
73 -1.130891 0.271983 -2.641207 0.3222267E+00 -0.1653184E+01 0.5788873E+01 -0.6312886E+01 0.1797784E-02 0.1593177E+00 -0.7319313E+00 -0.5726136E+00
74 -0.546814 1.566887 -2.842865 0.1437872E+00 0.5552241E+00 0.1088245E+01 0.4897922E+01 0.7812309E-01 0.2058475E+00 -0.2728890E+00 -0.6704151E-01
75 -0.523349 1.692542 1.785339 0.3254777E-01 0.1320599E+00 0.3893427E-01 0.1731320E+01 0.7030707E-01 0.3153658E-01 -0.3005817E-01 0.1478408E-02
77 -0.837126 1.819915 3.061375 0.1054491E+00 0.4325783E+00 0.5925101E+00 0.3749327E+01 0.1583246E-01 0.1396746E+00 -0.1712047E+00 -0.3153005E-01
78 -1.922045 -1.153576 -0.227612 0.3720793E-01 0.1092362E+00 0.5447686E-01 0.2616008E+01 0.3096884E-01 0.3011281E-01 -0.3291658E-01 -0.2803764E-02
79 -0.459755 -1.862386 2.828784 0.1731433E+00 0.7345761E+00 0.1727400E+01 0.5045676E+01 0.3826335E-01 0.2768641E+00 -0.3700841E+00 -0.9322004E-01
80 -0.294805 -1.983291 -1.039793 0.4389147E-01 0.1205881E+00 0.7749050E-01 0.3120870E+01 0.2260672E-01 0.3577884E-01 -0.4141065E-01 -0.5631815E-02
82 0.647787 -1.661879 1.914911 0.3525999E-01 0.1371623E+00 0.4088460E-01 0.1904797E+01 0.1234116E+00 0.3374649E-01 -0.3320239E-01 0.5440948E-03
83 -0.536689 -0.558583 -0.537412 0.1903199E+00 0.4868509E+00 0.1287247E+01 0.8913005E+01 0.2849666E-02 0.2619462E+00 -0.4021796E+00 -0.1402334E+00
84 -0.806592 3.046800 2.216158 0.1099055E+00 0.4573964E+00 0.6569855E+00 0.3799146E+01 0.2805411E-01 0.1486376E+00 -0.1829260E+00 -0.3428846E-01
85 -0.525091 0.434636 0.398895 0.1792355E+00 0.4828460E+00 0.1233524E+01 0.8131633E+01 0.7866092E-02 0.2440713E+00 -0.3674310E+00 -0.1233598E+00
87 0.134773 -3.063827 3.586137 0.2443559E+00 0.8869604E+00 0.3194228E+01 0.7420166E+01 0.7758005E-02 0.4220514E+00 -0.6223628E+00 -0.2003114E+00
89 0.432031 0.408220 -0.530339 0.1783292E+00 0.4761957E+00 0.1207224E+01 0.8175829E+01 0.8461862E-02 0.2415866E+00 -0.3641242E+00 -0.1225376E+00
91 1.857213 0.620551 -1.690212 0.4497112E-01 0.1938704E+00 0.9003840E-01 0.2021426E+01 0.3227707E-01 0.4864068E-01 -0.4881376E-01 -0.1730754E-03
92 0.198014 -2.594964 -1.057223 0.3089228E+00 -0.1563872E+01 0.5327289E+01 -0.6220547E+01 0.2118825E-02 0.1446938E+00 -0.6803557E+00 -0.5356618E+00
94 -0.671466 2.580008 -1.876753 0.1361876E+00 0.5614547E+00 0.1018288E+01 0.4424469E+01 0.4656804E-01 0.1970816E+00 -0.2537995E+00 -0.5671790E-01
95 0.498229 1.613239 -1.773331 0.5245887E-01 0.2113345E+00 0.1125603E+00 0.2397035E+01 0.1061028E-01 0.5632975E-01 -0.5982588E-01 -0.3496130E-02
96 0.680455 1.722223 2.906290 0.1125580E+00 0.4967549E+00 0.7437361E+00 0.3639972E+01 0.2350965E-01 0.1581331E+00 -0.1920774E+00 -0.3394434E-01
97 0.835815 1.858212 -3.034326 0.1337925E+00 0.5077811E+00 0.9030419E+00 0.4749590E+01 0.4647696E-02 0.1851199E+00 -0.2432944E+00 -0.5817458E-01
98 0.809096 -2.937546 2.211910 0.1795330E+00 0.6882099E+00 0.1728701E+01 0.5720922E+01 0.5389824E-01 0.2787515E+00 -0.3854504E+00 -0.1066990E+00
99 2.179288 -0.774120 3.032140 0.8332204E-01 0.3340883E+00 0.3308259E+00 0.3278574E+01 0.1650353E-01 0.1013203E+00 -0.1191185E+00 -0.1779819E-01
100 1.084464 -1.907023 3.296551 0.2010669E+00 0.7536208E+00 0.2184786E+01 0.6309979E+01 0.4904838E-01 0.3237423E+00 -0.4590794E+00 -0.1353371E+00
101 0.724330 2.912413 -2.059343 0.1493787E+00 0.5888866E+00 0.1187349E+01 0.4921104E+01 0.1815366E-01 0.2188966E+00 -0.2905716E+00 -0.7167496E-01
102 0.601206 2.778082 1.967129 0.1312197E+00 0.5507719E+00 0.9815883E+00 0.4239422E+01 0.4427774E-01 0.1890851E+00 -0.2404772E+00 -0.5139211E-01
106 1.696411 1.813062 -0.553194 0.3140486E-01 0.1265453E+00 0.3540163E-01 0.1702271E+01 0.6317329E-01 0.3006648E-01 -0.2849663E-01 0.1569844E-02
109 1.784895 2.917034 0.646092 0.1400797E+00 0.6055087E+00 0.1153534E+01 0.4299833E+01 0.9334148E-02 0.2094009E+00 -0.2674246E+00 -0.5802371E-01
110 1.861468 3.100131 -0.895801 0.1223592E+00 0.4945819E+00 0.8100501E+00 0.4201805E+01 0.9274720E-02 0.1690194E+00 -0.2143933E+00 -0.4537388E-01
112 1.969464 0.562016 2.768770 0.1695671E+00 0.6836425E+00 0.1605790E+01 0.5236248E+01 0.1036162E-01 0.2630955E+00 -0.3552804E+00 -0.9218487E-01
113 2.130667 0.917195 -2.964698 0.1383501E+00 0.5531816E+00 0.1037296E+01 0.4610107E+01 0.4499040E-01 0.1984564E+00 -0.2586174E+00 -0.6016098E-01
114 2.823070 -2.032254 0.786947 0.1431916E+00 0.5633021E+00 0.1083135E+01 0.4794399E+01 0.3943720E-01 0.2064126E+00 -0.2719997E+00 -0.6558711E-01
115 1.726050 -2.971049 0.870243 0.9602810E-01 0.3667658E+00 0.4351898E+00 0.3783452E+01 0.6950962E-03 0.1189460E+00 -0.1462005E+00 -0.2725455E-01
116 2.567382 -1.862260 -0.655358 0.1608479E+00 0.6624842E+00 0.1460329E+01 0.4948383E+01 0.2799392E-01 0.2470068E+00 -0.3283925E+00 -0.8138571E-01
117 1.811740 -0.463242 1.672841 0.4115927E-01 0.1595729E+00 0.6042073E-01 0.2118850E+01 0.9390580E-01 0.4068344E-01 -0.4147365E-01 -0.7902164E-03
118 3.078027 3.512345 0.049763 0.2264576E+00 0.8242466E+00 0.2719823E+01 0.7033974E+01 0.5332572E-02 0.3789465E+00 -0.5518313E+00 -0.1728848E+00
119 2.804853 -0.506643 -1.818654 0.1129044E+00 0.5037607E+00 0.7444806E+00 0.3607785E+01 0.1632548E-01 0.1596876E+00 -0.1934351E+00 -0.3374745E-01
120 3.009626 -0.851054 1.893127 0.1322205E+00 0.5096846E+00 0.8914980E+00 0.4639556E+01 0.2765865E-01 0.1834770E+00 -0.2395329E+00 -0.5605587E-01
121 3.422244 0.112425 3.042545 0.2468065E+00 0.8936272E+00 0.3260744E+01 0.7488322E+01 0.1927935E-02 0.4277616E+00 -0.6321163E+00 -0.2043548E+00
122 3.468796 0.119911 -3.106815 0.2225053E+00 0.8320131E+00 0.2667473E+01 0.6766806E+01 0.1363769E-02 0.3732551E+00 -0.5385070E+00 -0.1652519E+00
123 2.939128 0.659630 1.728083 0.1868059E+00 0.7714192E+00 0.2012553E+01 0.5453060E+01 0.2549761E-01 0.3038447E+00 -0.4148345E+00 -0.1109899E+00
124 3.245197 1.096961 -1.917248 0.1730280E+00 0.6623781E+00 0.1623582E+01 0.5589434E+01 0.2948601E-01 0.2646596E+00 -0.3637247E+00 -0.9906510E-01
125 2.823525 1.957483 0.545538 0.9127204E-01 0.3983304E+00 0.4652004E+00 0.3200855E+01 0.4977447E-01 0.1195133E+00 -0.1394440E+00 -0.1993071E-01
126 0.425239 -0.483334 0.436730 0.1739712E+00 0.4531388E+00 0.1118318E+01 0.8244752E+01 0.8654416E-02 0.2311905E+00 -0.3490963E+00 -0.1179058E+00
127 0.118530 3.056815 3.472740 0.2261134E+00 0.8245968E+00 0.2712611E+01 0.7013186E+01 0.3010847E-02 0.3783932E+00 -0.5506373E+00 -0.1722440E+00
128 2.888645 -3.269384 -0.104386 0.2472176E+00 0.9240384E+00 0.3347988E+01 0.7261988E+01 0.4999146E-02 0.4336045E+00 -0.6361995E+00 -0.2025949E+00
129 -0.186404 2.975457 -3.294432 0.2456752E+00 0.9090244E+00 0.3278762E+01 0.7305328E+01 0.3910991E-02 0.4282008E+00 -0.6291455E+00 -0.2009447E+00
130 1.497223 -2.800665 -0.499843 0.1540022E+00 0.5939534E+00 0.1262317E+01 0.5133405E+01 0.8244367E-01 0.2260340E+00 -0.3035797E+00 -0.7754568E-01
131 3.065959 2.220092 -0.827220 0.1025627E+00 0.4301716E+00 0.5658706E+00 0.3599871E+01 0.3259727E-01 0.1362187E+00 -0.1648945E+00 -0.2867580E-01

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 82 1 13 2.522662 2.524236 29
2 79 1 24 1.852068 1.852230 24
3 100 1 33 1.809002 1.809276 23
4 98 1 39 1.853464 1.853900 22
5 87 1 41 1.736564 1.736568 20
6 128 2 5 1.731956 1.731976 22
7 95 3 15 2.353738 2.355185 27
8 74 3 23 1.944102 1.946003 26
9 94 3 25 1.952082 1.952285 24
10 129 3 26 1.734417 1.734425 21
11 97 3 34 1.973157 1.973819 24
12 101 3 40 1.925086 1.925704 25
13 75 4 16 2.550671 2.552118 29
14 127 4 21 1.767947 1.767951 25
15 96 4 22 2.015421 2.015721 24
16 102 4 27 1.964398 1.964553 27
17 77 4 35 2.058089 2.058520 27
18 84 4 38 2.037864 2.038450 24
19 72 5 13 2.302495 2.303846 27
20 116 5 18 1.886023 1.886202 25
21 130 5 28 1.916540 1.918238 24
22 114 5 29 1.942770 1.943492 26
23 115 5 39 2.103035 2.103845 26
24 118 6 8 1.767304 1.767307 28
25 106 6 15 2.566849 2.568339 29
26 125 6 20 2.098704 2.098905 25
27 109 6 27 1.935220 1.935428 26
28 131 6 31 2.065862 2.066498 25
29 110 6 40 1.998927 1.999375 26
30 54 7 9 1.773022 1.773026 23
31 63 7 16 2.403930 2.405851 27
32 62 7 25 1.954224 1.954447 25
33 50 7 32 1.992265 1.992776 24
34 66 7 38 1.878346 1.878506 26
35 51 10 16 2.338549 2.340232 27
36 53 10 17 1.934863 1.936790 25
37 60 10 24 2.075172 2.075330 25
38 55 10 32 1.919302 1.919828 24
39 61 10 35 1.894040 1.894615 26
40 48 10 37 1.733273 1.733280 22
41 117 11 13 2.455242 2.456714 29
42 121 11 19 1.733346 1.733357 23
43 123 11 20 1.828457 1.828749 23
44 112 11 22 1.868940 1.869165 25
45 120 11 29 1.976911 1.977605 24
46 99 11 33 2.153139 2.154230 27
47 91 12 15 2.402787 2.404971 27
48 119 12 18 2.012250 2.012468 25
49 122 12 30 1.773227 1.773234 23
50 124 12 31 1.865913 1.866045 25
51 113 12 34 1.951685 1.952141 25
52 126 13 36 1.727294 1.727342 23
53 83 14 36 1.692427 1.692432 24
54 68 14 42 1.895114 1.904537 28
55 78 14 43 1.802491 1.810976 25
56 80 14 44 1.732158 1.739553 26
57 89 15 36 1.715628 1.715654 24
58 85 16 36 1.712915 1.712936 20
59 57 17 43 0.997909 0.998026 21
60 73 23 42 0.992594 0.992722 22
61 92 28 44 1.005381 1.005500 21

Timing

Factor
Cpu 141183.36
System 665.04
Elapsed 142706.17


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