GENERAL INFO

Title: /AsTaW As01Ta01W08O34-3H-iso-600
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114699
Program: ADF 2019
Author: Buils, Jordi
Formula: H3AsO34TaW8
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 0.76
System 0.06
Elapsed 1.56

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.49
System 0.06
Elapsed 1.95

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.70
System 0.07
Elapsed 3.18

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.00
System 0.05
Elapsed 1.31

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.70
System 0.06
Elapsed 3.12

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -321.2083 eV
Kinetic Energy 361.7557 eV
Coulomb (Steric+OrbInt) Energy -20.4612 eV
XC Energy -362.5368 eV
Solvation -60.7767 eV
Total Bonding Energy -403.2272 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000054148
Orthogonalized Fragments: 0.00042874663324
SCF: 0.00030210669044

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
-18.31320334 0.39880249 7.08338646 19.63942015

Quadrupole moment

XX YY ZZ XY XZ YZ
86.96595725 21.65909032 -10.30108581 -7.12537650 3.34820476 -79.84058075

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.899402 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.031 40.998 199.793 289.822
Internal Energy (kcal.mol-1): 0.889 0.889 121.927 123.704
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 188.462 194.424
G (kJ.mol-1 // kcal.mol-1) -38747 // -9260.8

QTAIM

Geometry in the CP search

Atom x y z
W 0.634882 -3.095173 -1.896130
W -0.478966 3.145705 1.715242
W 2.995015 -0.661634 1.907857
W 2.480886 2.575261 0.028418
W -0.087103 -0.117442 3.590585
W 0.453374 -3.085019 1.865292
W 3.001742 -0.564859 -1.921553
W -0.455082 3.138180 -1.746178
O -0.073058 0.073390 -5.436876
O 3.899255 3.595753 0.032996
O -0.034248 0.139582 5.332864
O 0.499064 -0.728307 -1.388101
O -1.957579 0.033920 -0.006617
O 0.244990 1.648080 -0.007399
O 0.480031 -0.741167 1.374682
O -1.265882 -3.127780 1.358693
O 0.015377 1.786648 -2.942145
O -1.812662 -0.240249 3.247766
O 2.910516 1.316263 -1.338806
O -2.209997 2.338554 -1.531755
O 3.191178 -0.905297 -0.006289
O -2.193443 2.258181 1.584909
O 1.014984 -3.297843 0.011752
O 0.065413 1.710171 2.906956
O -1.225299 -3.153317 -1.327365
O 2.905667 1.281207 1.307910
O -1.953128 -0.247212 -3.327001
O 2.070431 -0.142163 -3.439539
O -0.864988 4.483413 -2.783522
O 1.396639 3.537251 -1.322847
O 0.191823 -2.079339 3.512826
O 2.468364 -2.424195 -2.076513
O -0.823739 4.015682 0.035693
O 2.452719 -2.431744 2.092417
O 0.734169 -4.689151 2.529497
O 2.045064 -0.106271 3.409294
O 0.141620 -2.210222 -3.477819
O 1.402543 3.515821 1.378440
O 0.887328 -4.726818 -2.479064
O 4.661494 -0.657774 -2.472308
O -0.884707 4.421623 2.835516
O 4.651981 -0.715498 2.477616
Ta -0.178438 -0.155398 -3.642868
As -0.278429 -0.027065 -0.014920
H -2.198638 1.376626 1.101146
H -2.215251 1.423663 -1.123478
H -1.336210 -3.130137 -0.325072

Total CPs

Type CP Number
3,-3 47
3,+1 33
3,+3 10
3,-1 69

CP type: (3,-3) Atom

CP # x y z rho
1 0.634882 -3.095173 -1.896130 0.4361415E+07
2 -0.478966 3.145705 1.715242 0.4361415E+07
3 2.995015 -0.661634 1.907857 0.4361415E+07
4 2.480886 2.575261 0.028418 0.4361415E+07
5 -0.087103 -0.117442 3.590585 0.4361415E+07
6 0.453374 -3.085019 1.865292 0.4361415E+07
7 3.001742 -0.564859 -1.921553 0.4361415E+07
8 -0.455082 3.138180 -1.746178 0.4361415E+07
9 -0.073058 0.073390 -5.436876 0.3190651E+03
10 3.899255 3.595753 0.032996 0.3192708E+03
11 -0.034248 0.139582 5.332864 0.3192135E+03
12 0.499064 -0.728307 -1.388101 0.3190309E+03
13 -1.957579 0.033920 -0.006617 0.3192323E+03
14 0.244990 1.648080 -0.007399 0.3189735E+03
15 0.480031 -0.741167 1.374682 0.3190312E+03
16 -1.265882 -3.127780 1.358693 0.3191695E+03
17 0.015377 1.786648 -2.942145 0.3188606E+03
18 -1.812662 -0.240249 3.247766 0.3192600E+03
19 2.910516 1.316263 -1.338806 0.3188585E+03
20 -2.209997 2.338554 -1.531755 0.3187072E+03
21 3.191178 -0.905297 -0.006289 0.3188602E+03
22 -2.193443 2.258181 1.584909 0.3187131E+03
23 1.014984 -3.297843 0.011752 0.3188480E+03
24 0.065413 1.710171 2.906956 0.3188281E+03
25 -1.225299 -3.153317 -1.327365 0.3187180E+03
26 2.905667 1.281207 1.307910 0.3189013E+03
27 -1.953128 -0.247212 -3.327001 0.3191169E+03
28 2.070431 -0.142163 -3.439539 0.3190469E+03
29 -0.864988 4.483413 -2.783522 0.3192676E+03
30 1.396639 3.537251 -1.322847 0.3189337E+03
31 0.191823 -2.079339 3.512826 0.3188969E+03
32 2.468364 -2.424195 -2.076513 0.3189120E+03
33 -0.823739 4.015682 0.035693 0.3189462E+03
34 2.452719 -2.431744 2.092417 0.3189780E+03
35 0.734169 -4.689151 2.529497 0.3192226E+03
36 2.045064 -0.106271 3.409294 0.3189895E+03
37 0.141620 -2.210222 -3.477819 0.3189290E+03
38 1.402543 3.515821 1.378440 0.3189325E+03
39 0.887328 -4.726818 -2.479064 0.3192493E+03
40 4.661494 -0.657774 -2.472308 0.3192481E+03
41 -0.884707 4.421623 2.835516 0.3192761E+03
42 4.651981 -0.715498 2.477616 0.3192378E+03
43 -0.178438 -0.155398 -3.642868 0.3882646E+07
44 -0.278429 -0.027065 -0.014920 0.4276100E+05
45 -2.198638 1.376626 1.101146 0.4306846E+00
46 -2.215251 1.423663 -1.123478 0.4346966E+00
47 -1.336210 -3.130137 -0.325072 0.4321786E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
48 1.413398 0.678587 -0.889530 0.6642105E-02 0.2576936E-01 0.4886597E-03 0.6276041E+00 -0.1361782E+01 0.4968767E-02 -0.3495193E-02 0.1473573E-02
50 -1.150178 1.433275 0.691923 0.1178576E-01 0.4714028E-01 0.1880294E-02 0.8922445E+00 -0.1519433E+01 0.9609241E-02 -0.7433412E-02 0.2175830E-02
51 -1.169088 1.444973 -0.690314 0.1152750E-01 0.4587064E-01 0.1754000E-02 0.8836973E+00 -0.1500236E+01 0.9334096E-02 -0.7200533E-02 0.2133563E-02
55 -1.896156 0.383462 -1.757445 0.5362246E-02 0.1841212E-01 0.3455816E-03 0.6148283E+00 -0.1922183E+01 0.3540366E-02 -0.2477702E-02 0.1062665E-02
56 -1.835496 0.330353 1.717215 0.5756991E-02 0.2108323E-01 0.4644805E-03 0.6044152E+00 -0.2024678E+01 0.4044830E-02 -0.2818854E-02 0.1225976E-02
60 -1.426407 -0.069458 1.646473 0.5867554E-02 0.2143027E-01 0.5142250E-03 0.6137818E+00 -0.2490487E+01 0.4119774E-02 -0.2881981E-02 0.1237793E-02
61 -1.522994 1.136427 2.483952 0.7586152E-02 0.3381060E-01 0.9841192E-03 0.5969383E+00 -0.1531986E+01 0.6476052E-02 -0.4499454E-02 0.1976598E-02
62 -1.610147 1.155315 -2.482488 0.6646096E-02 0.2704194E-01 0.6519078E-03 0.5986683E+00 -0.1586050E+01 0.5181538E-02 -0.3602591E-02 0.1578947E-02
63 1.455074 -1.552131 1.711630 0.2284945E-01 0.8752391E-01 0.1074777E-01 0.1448592E+01 -0.5045723E+01 0.1987009E-01 -0.1785919E-01 0.2010892E-02
66 0.053445 0.912696 -1.582053 0.8467838E-02 0.3233990E-01 0.8269571E-03 0.7495985E+00 -0.1432739E+01 0.6400064E-02 -0.4715154E-02 0.1684911E-02
67 -1.840188 2.526427 0.025906 0.7243706E-02 0.3105748E-01 0.8429134E-03 0.6017022E+00 -0.1534902E+01 0.5954887E-02 -0.4145403E-02 0.1809484E-02
71 -0.432830 -3.175939 0.047937 0.1534900E-01 0.7137854E-01 0.4093223E-02 0.9151924E+00 -0.1454700E+01 0.1461830E-01 -0.1139197E-01 0.3226332E-02
73 -1.437233 -0.069068 -1.690559 0.5508101E-02 0.1864547E-01 0.3843574E-03 0.6349061E+00 -0.2352475E+01 0.3600834E-02 -0.2540300E-02 0.1060534E-02
78 0.626053 3.443548 0.019825 0.1269848E-01 0.6042064E-01 0.2031974E-02 0.7882806E+00 -0.1102627E+01 0.1205462E-01 -0.9004088E-02 0.3050536E-02
88 1.404922 0.650409 0.877636 0.6575494E-02 0.2560806E-01 0.4880239E-03 0.6210364E+00 -0.1372235E+01 0.4930658E-02 -0.3459300E-02 0.1471358E-02
89 -0.308131 2.795791 -0.092442 0.2789843E-01 0.1082898E+00 0.1638630E-01 0.1633022E+01 -0.4489491E+01 0.2541661E-01 -0.2376078E-01 0.1655830E-02
90 0.069779 0.906651 1.526923 0.8947871E-02 0.3505276E-01 0.9541830E-03 0.7581535E+00 -0.1413866E+01 0.6949433E-02 -0.5135677E-02 0.1813756E-02
96 0.299963 -1.395801 2.414026 0.2947592E-01 0.1214542E+00 0.2180400E-01 0.1595804E+01 -0.1057723E+02 0.2831807E-01 -0.2627260E-01 0.2045469E-02
98 2.070031 -2.074691 0.214680 0.5720966E-02 0.2359678E-01 0.6522161E-03 0.5344119E+00 -0.3287965E+01 0.4458229E-02 -0.3017265E-02 0.1440965E-02
100 0.541921 -1.743909 -0.011220 0.8153607E-02 0.3257792E-01 0.7983236E-03 0.6986712E+00 -0.1382196E+01 0.6378038E-02 -0.4611597E-02 0.1766441E-02
102 0.222773 -1.180888 -2.577284 0.2547033E-01 0.9806885E-01 0.1137630E-01 0.1549315E+01 -0.2305038E+01 0.2267562E-01 -0.2083403E-01 0.1841591E-02
106 0.919972 2.535997 -0.600153 0.2802333E-01 0.1114598E+00 0.1761838E-01 0.1598434E+01 -0.5248076E+01 0.2600001E-01 -0.2413507E-01 0.1864936E-02
118 1.556465 -0.671812 0.006085 0.7078059E-02 0.2756183E-01 0.5862797E-03 0.6523722E+00 -0.1408849E+01 0.5342828E-02 -0.3795200E-02 0.1547628E-02
119 1.494364 1.309648 2.170533 0.5194701E-02 0.2114012E-01 0.5120388E-03 0.5078943E+00 -0.2892143E+01 0.3970727E-02 -0.2656423E-02 0.1314304E-02
120 1.573628 -1.412911 -1.714201 0.2298593E-01 0.8652180E-01 0.9950418E-02 0.1479987E+01 -0.3521580E+01 0.1975576E-01 -0.1788108E-01 0.1874687E-02
121 1.435988 -1.464493 2.854300 0.1202063E-01 0.5543176E-01 0.1862503E-02 0.7841509E+00 -0.1175147E+01 0.1104975E-01 -0.8241552E-02 0.2808194E-02
122 1.468422 1.292868 -2.231207 0.4671951E-02 0.1873965E-01 0.3702374E-03 0.4801189E+00 -0.2133765E+01 0.3498161E-02 -0.2311409E-02 0.1186752E-02
123 1.258357 -0.426752 2.354160 0.2424198E-01 0.9589850E-01 0.1339584E-01 0.1459088E+01 -0.8430822E+01 0.2181327E-01 -0.1965191E-01 0.2161360E-02
124 1.380357 -1.441067 -2.846827 0.1109470E-01 0.4926722E-01 0.1432099E-02 0.7719352E+00 -0.1126412E+01 0.9795832E-02 -0.7274859E-02 0.2520972E-02
128 0.888489 2.534893 0.637570 0.2741302E-01 0.1079730E+00 0.1649424E-01 0.1590594E+01 -0.5066692E+01 0.2515139E-01 -0.2330952E-01 0.1841865E-02
130 2.071853 -2.074037 -0.221152 0.5704201E-02 0.2373573E-01 0.6424303E-03 0.5286911E+00 -0.2835735E+01 0.4478824E-02 -0.3023716E-02 0.1455108E-02
142 2.969560 0.564710 -0.021369 0.1279921E-01 0.6382229E-01 0.2745531E-02 0.7561578E+00 -0.1270071E+01 0.1264787E-01 -0.9340169E-02 0.3307703E-02
152 0.983656 -0.377939 -2.590025 0.2190134E-01 0.8020768E-01 0.7487788E-02 0.1472928E+01 -0.2234355E+01 0.1829045E-01 -0.1652899E-01 0.1761466E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
49 1.143495 1.083349 -1.695872 0.3977645E-02 0.1607577E-01 0.1168249E-03 0.4280403E+00 -0.3573649E+00 0.2966007E-02 -0.1913071E-02 0.1052936E-02
64 -1.161415 0.684098 -1.783752 0.4288653E-02 0.1535764E-01 0.9491991E-04 0.5079529E+00 -0.4036525E+00 0.2884647E-02 -0.1929884E-02 0.9547637E-03
65 -1.520239 2.028101 0.010108 0.6467857E-02 0.2758692E-01 0.3559404E-03 0.5608464E+00 -0.6573052E+00 0.5242488E-02 -0.3588246E-02 0.1654242E-02
77 -1.114605 0.668511 1.740330 0.4548456E-02 0.1760457E-01 0.1243039E-03 0.4887587E+00 -0.4547086E+00 0.3292610E-02 -0.2184079E-02 0.1108531E-02
82 0.592232 3.286389 0.016907 0.1264451E-01 0.5931838E-01 0.1552775E-02 0.7972490E+00 -0.8499727E+00 0.1185688E-01 -0.8884158E-02 0.2972718E-02
83 1.737978 0.322488 -0.004263 0.4108251E-02 0.1607611E-01 0.1020959E-03 0.4517106E+00 -0.4108390E+00 0.2981925E-02 -0.1944822E-02 0.1037103E-02
85 1.521693 -1.568471 -0.000019 0.4386365E-02 0.1795109E-01 0.1320721E-03 0.4511942E+00 -0.2700334E+00 0.3329325E-02 -0.2170877E-02 0.1158448E-02
95 1.148704 1.043207 1.622538 0.4219762E-02 0.1728304E-01 0.1295247E-03 0.4393456E+00 -0.2908950E+00 0.3196891E-02 -0.2073022E-02 0.1123869E-02
97 1.313782 -1.378777 -2.735984 0.1106171E-01 0.4858719E-01 0.1125209E-02 0.7788647E+00 -0.8203362E+00 0.9674651E-02 -0.7202504E-02 0.2472147E-02
125 1.317540 -1.366693 2.648944 0.1182102E-01 0.5364160E-01 0.1208513E-02 0.7880190E+00 -0.6833602E+00 0.1070154E-01 -0.7992683E-02 0.2708858E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
52 -1.759487 -0.002704 -1.687160 0.5619862E-02 0.1909948E-01 0.5378228E-03 0.6409158E+00 0.6388952E+00 0.3693295E-02 -0.2611720E-02 0.1081575E-02
53 -1.702593 -0.001795 1.652871 0.5952187E-02 0.2155697E-01 0.6708159E-03 0.6249131E+00 0.8068366E+00 0.4154130E-02 -0.2919017E-02 0.1235113E-02
54 -2.007934 0.991039 -2.355151 0.7202261E-02 0.2666792E-01 0.1177859E-02 0.6940736E+00 0.2877059E+00 0.5215882E-02 -0.3764784E-02 0.1451097E-02
57 -1.949213 0.968134 2.370997 0.8450343E-02 0.3330863E-01 0.1913927E-02 0.7252933E+00 0.2141183E+00 0.6558044E-02 -0.4788930E-02 0.1769114E-02
58 -2.089667 0.973371 -0.739205 0.3786124E-01 0.1074010E+00 0.5454690E-01 0.2739027E+01 0.2241954E-02 0.3015742E-01 -0.3346460E-01 -0.3307178E-02
59 -2.082353 0.944228 0.728886 0.4198584E-01 0.1136240E+00 0.6800057E-01 0.3075963E+01 0.3080728E-02 0.3349998E-01 -0.3859395E-01 -0.5093969E-02
68 -1.373240 2.691689 -1.614635 0.1459634E+00 0.5537717E+00 0.1105179E+01 0.5035266E+01 0.9220099E-01 0.2084781E+00 -0.2785133E+00 -0.7003519E-01
69 -1.375210 2.651967 1.628050 0.1476081E+00 0.5651000E+00 0.1139927E+01 0.5027338E+01 0.9689815E-01 0.2125562E+00 -0.2838374E+00 -0.7128119E-01
70 -0.343464 -3.120111 -1.570846 0.1447306E+00 0.5419599E+00 0.1072473E+01 0.5072788E+01 0.1097627E+00 0.2048786E+00 -0.2742673E+00 -0.6938867E-01
72 1.499849 -2.724099 1.978436 0.9284639E-01 0.3723146E+00 0.4200765E+00 0.3523531E+01 0.1939791E-02 0.1167134E+00 -0.1403481E+00 -0.2363471E-01
74 -1.131521 -0.205646 -3.472612 0.2041115E+00 0.7937411E+00 0.2299390E+01 0.6142993E+01 0.1643572E-01 0.3354546E+00 -0.4724739E+00 -0.1370193E+00
75 -1.093147 0.002043 -0.010779 0.1942927E+00 0.5142096E+00 0.1390433E+01 0.8734415E+01 0.7209821E-02 0.2728400E+00 -0.4171275E+00 -0.1442876E+00
76 -1.017238 -0.185268 3.402710 0.2272860E+00 0.8819703E+00 0.2885985E+01 0.6613737E+01 0.1475440E-01 0.3900417E+00 -0.5595908E+00 -0.1695491E+00
79 -0.656418 3.592225 0.812272 0.1513707E+00 0.5881658E+00 0.1205149E+01 0.5037127E+01 0.4916376E-01 0.2214720E+00 -0.2959026E+00 -0.7443059E-01
80 -0.697983 3.835087 2.319665 0.2380483E+00 0.8847075E+00 0.3084021E+01 0.7121780E+01 0.6936313E-02 0.4099801E+00 -0.5987833E+00 -0.1888032E+00
81 -0.109948 2.348643 -0.857687 0.4819990E-01 0.1866030E+00 0.8817850E-01 0.2357427E+01 0.1108284E-01 0.4942978E-01 -0.5220881E-01 -0.2779037E-02
84 0.551089 -1.876118 -1.610072 0.4397266E-01 0.1721591E+00 0.7222642E-01 0.2192743E+01 0.3600196E-01 0.4442238E-01 -0.4580498E-01 -0.1382602E-02
86 -0.121366 -0.033399 -4.606097 0.2010194E+00 0.7596668E+00 0.2176620E+01 0.6257293E+01 0.2227315E-01 0.3246719E+00 -0.4594270E+00 -0.1347552E+00
87 -0.643833 3.584422 -0.796143 0.1185199E+00 0.4629126E+00 0.7061662E+00 0.4256963E+01 0.2432554E-01 0.1592605E+00 -0.2027929E+00 -0.4353236E-01
91 -0.676400 3.865146 -2.305551 0.2369938E+00 0.8802710E+00 0.3053196E+01 0.7104905E+01 0.8188139E-02 0.4073053E+00 -0.5945428E+00 -0.1872375E+00
92 -0.120586 2.350892 0.836232 0.4819066E-01 0.1871844E+00 0.8836192E-01 0.2349354E+01 0.1599066E-01 0.4952082E-01 -0.5224555E-01 -0.2724730E-02
93 1.713132 -0.636536 -1.633271 0.3215165E-01 0.1202698E+00 0.3161766E-01 0.1862639E+01 0.9405814E-01 0.2937909E-01 -0.2869075E-01 0.6883467E-03
94 -0.009163 0.847291 3.215004 0.1340097E+00 0.5527681E+00 0.9835831E+00 0.4374860E+01 0.2971216E-02 0.1928898E+00 -0.2475876E+00 -0.5469778E-01
99 -0.005295 -1.232077 -3.542670 0.9717633E-01 0.4022090E+00 0.5042069E+00 0.3519078E+01 0.1443937E-01 0.1260100E+00 -0.1514678E+00 -0.2545779E-01
101 0.066515 -1.153517 3.529968 0.1297571E+00 0.4965072E+00 0.8544865E+00 0.4615721E+01 0.3323099E-01 0.1782403E+00 -0.2323538E+00 -0.5411352E-01
103 0.188558 -0.420315 2.433466 0.5022948E-01 0.1960655E+00 0.9991338E-01 0.2403311E+01 0.1288677E-01 0.5231117E-01 -0.5560597E-01 -0.3294804E-02
104 -0.211122 2.404831 -2.376774 0.1706360E+00 0.7048224E+00 0.1647095E+01 0.5132371E+01 0.1428742E-01 0.2681958E+00 -0.3601860E+00 -0.9199023E-01
105 -0.197807 2.370672 2.338174 0.1389427E+00 0.5803803E+00 0.1067099E+01 0.4425474E+01 0.9559581E-02 0.2037491E+00 -0.2624032E+00 -0.5865407E-01
107 0.145851 -0.429690 -2.462366 0.4305472E-01 0.1798862E+00 0.8058483E-01 0.2026049E+01 0.9929519E-02 0.4516679E-01 -0.4536204E-01 -0.1952446E-03
108 0.094178 -0.367757 -0.675740 0.1745987E+00 0.4407157E+00 0.1091237E+01 0.8528183E+01 0.6837198E-02 0.2300570E+00 -0.3499350E+00 -0.1198780E+00
109 0.083802 -0.372404 0.654229 0.1708482E+00 0.4244093E+00 0.1027692E+01 0.8541070E+01 0.9934566E-02 0.2217728E+00 -0.3374433E+00 -0.1156705E+00
110 0.527810 3.336021 -1.508197 0.1438188E+00 0.5646237E+00 0.1090781E+01 0.4818150E+01 0.3619725E-01 0.2074557E+00 -0.2737555E+00 -0.6629976E-01
111 0.520401 3.326346 1.525235 0.1415395E+00 0.5576274E+00 0.1056136E+01 0.4750416E+01 0.3407339E-01 0.2033113E+00 -0.2672158E+00 -0.6390447E-01
112 0.822054 -3.190662 -0.878357 0.1348464E+00 0.5635900E+00 0.1002161E+01 0.4335597E+01 0.1251042E-01 0.1957441E+00 -0.2505908E+00 -0.5484664E-01
113 0.745465 -3.185568 0.877922 0.1380069E+00 0.5641013E+00 0.1039471E+01 0.4502191E+01 0.1461831E-01 0.1998374E+00 -0.2586494E+00 -0.5881205E-01
114 0.605129 -3.950584 2.224437 0.2304720E+00 0.8524216E+00 0.2867945E+01 0.7003617E+01 0.1119413E-01 0.3908217E+00 -0.5685380E+00 -0.1777163E+00
115 0.368901 -2.606486 -2.730747 0.1681594E+00 0.6686639E+00 0.1544548E+01 0.5279676E+01 0.5860034E-01 0.2585410E+00 -0.3499161E+00 -0.9137505E-01
116 0.316366 -2.533559 2.728984 0.1412870E+00 0.5506073E+00 0.1043172E+01 0.4796691E+01 0.4953593E-01 0.2018134E+00 -0.2659751E+00 -0.6416161E-01
117 0.455061 -1.876548 1.588675 0.4723741E-01 0.1854569E+00 0.8656403E-01 0.2293579E+01 0.2022128E-01 0.4863282E-01 -0.5090141E-01 -0.2268594E-02
126 1.334302 2.072638 0.009196 0.4456402E-01 0.1733420E+00 0.7414974E-01 0.2226811E+01 0.1709814E-01 0.4497365E-01 -0.4661181E-01 -0.1638161E-02
127 1.700564 -0.692174 1.622441 0.3154179E-01 0.1187824E+00 0.3033827E-01 0.1826719E+01 0.7117119E-01 0.2883799E-01 -0.2798037E-01 0.8576150E-03
129 1.601576 -2.721604 -1.984443 0.1358175E+00 0.5449203E+00 0.9804316E+00 0.4538087E+01 0.3560118E-01 0.1938574E+00 -0.2514847E+00 -0.5762731E-01
131 2.065140 -2.068226 0.018376 0.5744686E-02 0.2320660E-01 0.7516201E-03 0.5471573E+00 0.3474672E+01 0.4396836E-02 -0.2992022E-02 0.1404814E-02
132 0.999020 -0.148984 -3.525018 0.6419653E-01 0.2727281E+00 0.2038813E+00 0.2600573E+01 0.1076452E-01 0.7500675E-01 -0.8183147E-01 -0.6824720E-02
133 1.891261 3.071786 -0.683061 0.1298472E+00 0.5160779E+00 0.8793598E+00 0.4445826E+01 0.3749308E-01 0.1816127E+00 -0.2342058E+00 -0.5259319E-01
134 1.893542 3.062388 0.738317 0.1345288E+00 0.5323874E+00 0.9479239E+00 0.4571696E+01 0.4199291E-01 0.1901443E+00 -0.2471918E+00 -0.5704745E-01
135 2.690460 -1.604021 2.000067 0.1763568E+00 0.6871147E+00 0.1690430E+01 0.5562084E+01 0.4697177E-01 0.2737603E+00 -0.3757420E+00 -0.1019817E+00
136 2.489019 -0.337511 -2.727476 0.1915660E+00 0.7438846E+00 0.2006295E+01 0.5897096E+01 0.4041371E-01 0.3067624E+00 -0.4275536E+00 -0.1207912E+00
137 2.699196 1.871503 0.703285 0.1683085E+00 0.7054235E+00 0.1627351E+01 0.5011952E+01 0.2675238E-01 0.2648851E+00 -0.3534143E+00 -0.8852922E-01
138 3.086884 -0.781025 0.887178 0.1402924E+00 0.5893443E+00 0.1103042E+01 0.4428952E+01 0.1402661E-01 0.2069815E+00 -0.2666268E+00 -0.5964537E-01
139 2.472425 -0.362426 2.701025 0.1766085E+00 0.6841460E+00 0.1683695E+01 0.5599512E+01 0.3978567E-01 0.2736445E+00 -0.3762525E+00 -0.1026080E+00
140 3.246498 3.127262 0.030929 0.2374350E+00 0.8719242E+00 0.3042126E+01 0.7195191E+01 0.2516074E-02 0.4067232E+00 -0.5954654E+00 -0.1887422E+00
141 2.944205 0.427386 -1.598657 0.1292491E+00 0.5365818E+00 0.9165835E+00 0.4243161E+01 0.1436434E-01 0.1842971E+00 -0.2344487E+00 -0.5015165E-01
143 2.938417 0.360171 1.580375 0.1099689E+00 0.4604183E+00 0.6477794E+00 0.3777843E+01 0.1519328E-01 0.1492109E+00 -0.1833172E+00 -0.3410630E-01
144 3.089860 -0.736467 -0.900500 0.1348083E+00 0.5767327E+00 0.1025968E+01 0.4234800E+01 0.7604022E-02 0.1978866E+00 -0.2515900E+00 -0.5370342E-01
145 3.898346 -0.615325 -2.219888 0.2352920E+00 0.8494575E+00 0.2942887E+01 0.7274729E+01 0.1062596E-01 0.3990585E+00 -0.5857526E+00 -0.1866941E+00
146 3.889975 -0.691081 2.216225 0.2341577E+00 0.8447411E+00 0.2910424E+01 0.7256665E+01 0.4808698E-02 0.3962070E+00 -0.5812287E+00 -0.1850217E+00
147 -1.294823 -3.129836 0.230753 0.4714076E-01 0.1259604E+00 0.9142259E-01 0.3365426E+01 0.8589354E-02 0.3865634E-01 -0.4582257E-01 -0.7166234E-02
148 -0.057808 0.020431 4.530894 0.2285436E+00 0.8488504E+00 0.2827316E+01 0.6935275E+01 0.1783739E-01 0.3867672E+00 -0.5613218E+00 -0.1745546E+00
149 -0.078140 0.863345 -3.265154 0.9712318E-01 0.4254643E+00 0.5346474E+00 0.3323698E+01 0.7162941E-02 0.1298322E+00 -0.1532983E+00 -0.2346609E-01
150 -0.025414 0.775925 -0.010720 0.1638219E+00 0.4054080E+00 0.9325500E+00 0.8336954E+01 0.6263966E-02 0.2083958E+00 -0.3154397E+00 -0.1070438E+00
151 1.032029 -0.115335 3.476759 0.8768562E-01 0.3533524E+00 0.3711530E+00 0.3375093E+01 0.7950167E-02 0.1085836E+00 -0.1288291E+00 -0.2024551E-01
153 0.771238 -3.976206 -2.211379 0.2352834E+00 0.8632412E+00 0.2978273E+01 0.7158132E+01 0.3211261E-02 0.4013400E+00 -0.5868696E+00 -0.1855297E+00
154 2.701713 -1.547622 -1.995428 0.1433269E+00 0.5632434E+00 0.1088476E+01 0.4802452E+01 0.2777047E-01 0.2065801E+00 -0.2723494E+00 -0.6576928E-01
155 2.701283 1.892533 -0.691590 0.1522674E+00 0.6375210E+00 0.1313019E+01 0.4693141E+01 0.1812820E-01 0.2309192E+00 -0.3024581E+00 -0.7153891E-01
156 -2.211856 1.627993 -1.214557 0.3124035E+00 -0.1578173E+01 0.5423272E+01 -0.6280368E+01 0.2045396E-02 0.1499506E+00 -0.6944444E+00 -0.5444938E+00
157 -2.195318 1.573384 1.208745 0.3087187E+00 -0.1549498E+01 0.5289867E+01 -0.6271340E+01 0.1156832E-02 0.1466432E+00 -0.6806608E+00 -0.5340176E+00
158 -0.469989 -3.104521 1.587515 0.2113566E+00 0.8121596E+00 0.2453677E+01 0.6363044E+01 0.1800503E-01 0.3506852E+00 -0.4983306E+00 -0.1476453E+00
159 -1.309286 -3.135662 -0.550535 0.3072045E+00 -0.1507436E+01 0.5140119E+01 -0.6393721E+01 0.6161648E-02 0.1503492E+00 -0.6775573E+00 -0.5272081E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 84 1 13 2.424581 2.426210 29
2 112 1 24 1.955906 1.956466 25
3 70 1 26 1.946059 1.947029 27
4 129 1 33 1.960716 1.961281 27
5 115 1 39 1.878346 1.878825 25
6 153 1 41 1.750945 1.750952 21
7 86 2 5 1.811605 1.811636 23
8 92 3 15 2.394678 2.396333 29
9 69 3 23 1.934973 1.936376 27
10 105 3 25 1.943525 1.944019 25
11 79 3 34 1.922657 1.923204 25
12 111 3 40 1.946919 1.947465 25
13 80 3 43 1.745739 1.745747 23
14 127 4 16 2.572109 2.573651 29
15 138 4 22 1.939538 1.939976 27
16 143 4 27 2.035326 2.035657 28
17 135 4 35 1.860495 1.860849 24
18 139 4 38 1.861491 1.861914 24
19 146 4 44 1.753015 1.753029 23
20 107 5 13 2.423058 2.425161 28
21 149 5 18 2.073673 2.073815 25
22 74 5 28 1.804917 1.804933 27
23 132 5 29 2.258081 2.258392 29
24 99 5 39 2.086140 2.086430 25
25 140 6 8 1.747340 1.747348 25
26 126 6 15 2.420781 2.422344 29
27 155 6 20 1.907605 1.908061 24
28 137 6 27 1.868719 1.869155 25
29 133 6 31 1.981649 1.982220 27
30 134 6 40 1.967241 1.967804 27
31 148 7 9 1.761928 1.761951 24
32 103 7 16 2.370844 2.372562 29
33 76 7 19 1.763565 1.763614 25
34 94 7 25 1.957238 1.957559 26
35 101 7 32 1.983150 1.983724 25
36 151 7 38 2.139889 2.140405 25
37 117 10 16 2.394796 2.396471 28
38 158 10 17 1.792850 1.792937 23
39 113 10 24 1.948412 1.948758 25
40 116 10 32 1.947863 1.948473 25
41 72 10 35 2.115593 2.116133 30
42 114 10 37 1.758765 1.758787 24
43 93 11 13 2.564115 2.565767 29
44 141 11 20 1.971430 1.971863 27
45 144 11 22 1.954487 1.954920 28
46 136 11 29 1.830381 1.830705 25
47 154 11 33 1.940524 1.941043 24
48 145 11 42 1.751211 1.751227 24
49 81 12 15 2.394546 2.396156 28
50 104 12 18 1.865022 1.865362 24
51 68 12 21 1.940388 1.941747 26
52 91 12 30 1.747500 1.747512 24
53 110 12 31 1.940963 1.941511 25
54 87 12 34 2.020144 2.020651 25
55 108 13 36 1.726807 1.726868 23
56 53 14 19 3.269125 3.304346 37
57 52 14 28 3.332268 3.370994 37
58 75 14 36 1.680278 1.680382 24
59 59 14 45 1.757301 1.763343 28
60 58 14 46 1.801433 1.809777 27
61 150 15 36 1.755031 1.755046 23
62 109 16 36 1.736720 1.736766 22
63 147 17 47 1.685235 1.687249 22
64 57 19 23 3.025267 3.034230 35
65 54 21 28 3.158334 3.178915 35
66 156 21 46 1.001870 1.001963 20
67 131 22 24 3.234257 3.236586 35
68 157 23 45 1.005581 1.005667 19
69 159 26 47 1.008677 1.008757 17

Timing

Factor
Cpu 167221.91
System 444.32
Elapsed 168639.98


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