GENERAL INFO

Title: /AsTaW As01Ta04W05O34-0H-iso-2532
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114752
Program: ADF 2019
Author: Buils, Jordi
Formula: AsO34Ta4W5
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: -13
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 1.02
System 0.04
Elapsed 7.73

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.81
System 0.06
Elapsed 3.71

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.69
System 0.04
Elapsed 14.16

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.80
System 0.06
Elapsed 2.57

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -286.7737 eV
Kinetic Energy 350.8262 eV
Coulomb (Steric+OrbInt) Energy 127.6277 eV
XC Energy -389.6908 eV
Solvation -208.4658 eV
Total Bonding Energy -406.4764 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000052105
Orthogonalized Fragments: 0.00038589440901
SCF: 0.00026386529125

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
-4.83090632 -4.85876512 -36.96943473 37.59899412

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.73052194 21.10237278 24.67398095 -35.27433732 4.65070090 156.00485926

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.823617 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.015 41.088 215.936 306.039
Internal Energy (kcal.mol-1): 0.889 0.889 98.117 99.895
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 187.181 193.143
G (kJ.mol-1 // kcal.mol-1) -39180.3 // -9364.3

QTAIM

Geometry in the CP search

Atom x y z
W 0.080221 -3.642086 -0.016072
W 0.093138 3.671792 -0.034101
W 1.105204 1.911369 2.940742
W -3.222245 -1.725526 -0.007067
W 1.103215 -1.909630 2.945500
O 4.818672 -2.632480 0.183709
O 1.469139 2.517450 4.588493
O -4.653320 2.919688 0.099247
O 0.794577 -1.414090 0.325823
O 0.014025 0.006934 -2.018360
O 0.794145 1.408474 0.331710
O -1.631100 -0.001761 0.353811
O -2.855817 -1.761061 -1.760794
O 3.424985 -0.005285 0.190778
O -2.993491 1.763140 -1.886043
O 1.523073 -0.001358 3.154983
O 3.121193 1.875349 -1.950342
O -0.709752 -1.328668 3.128582
O -0.047231 3.543767 -1.807859
O -1.664826 -2.896372 0.374915
O -1.645602 2.957054 0.321789
O -0.102285 -3.484612 -1.783358
O -0.717217 1.319561 3.155824
O 3.104710 -1.877045 -1.954314
O 2.747838 -2.092552 2.076952
O 4.831163 2.614373 0.195954
O 2.754675 2.084834 2.089500
O -4.210529 -0.075171 -0.103406
O 0.438860 -3.462758 2.101279
O 2.021617 3.658320 -0.048209
O -3.234279 -1.424414 2.027892
O -4.561167 -2.924902 0.081734
O -3.270603 1.382738 2.069161
O 2.000447 -3.670775 -0.066262
O 0.433725 3.454163 2.100719
O -0.269696 -5.391639 0.213740
O 1.468719 -2.515731 4.593598
O -0.211338 5.427677 0.216011
O -2.943794 -0.032413 4.610795
Ta -2.227847 0.010219 2.914025
Ta 3.129705 -1.928272 -0.118978
Ta -3.223581 1.748717 -0.063447
Ta 3.138643 1.922916 -0.115437
As -0.016472 0.000064 -0.364816

Total CPs

Type CP Number
3,-3 44
3,+1 23
3,+3 7
3,-1 59

CP type: (3,-3) Atom

CP # x y z rho
1 0.080221 -3.642086 -0.016072 0.4361415E+07
2 0.093138 3.671792 -0.034101 0.4361415E+07
3 1.105204 1.911369 2.940742 0.4361415E+07
4 -3.222245 -1.725526 -0.007067 0.4361415E+07
5 1.103215 -1.909630 2.945500 0.4361415E+07
6 4.818672 -2.632480 0.183709 0.3189560E+03
7 1.469139 2.517450 4.588493 0.3190746E+03
8 -4.653320 2.919688 0.099247 0.3189609E+03
9 0.794577 -1.414090 0.325823 0.3190261E+03
10 0.014025 0.006934 -2.018360 0.3191369E+03
11 0.794145 1.408474 0.331710 0.3190393E+03
12 -1.631100 -0.001761 0.353811 0.3189954E+03
13 -2.855817 -1.761061 -1.760794 0.3191495E+03
14 3.424985 -0.005285 0.190778 0.3187625E+03
15 -2.993491 1.763140 -1.886043 0.3190238E+03
16 1.523073 -0.001358 3.154983 0.3188461E+03
17 3.121193 1.875349 -1.950342 0.3190035E+03
18 -0.709752 -1.328668 3.128582 0.3188601E+03
19 -0.047231 3.543767 -1.807859 0.3191391E+03
20 -1.664826 -2.896372 0.374915 0.3188218E+03
21 -1.645602 2.957054 0.321789 0.3188053E+03
22 -0.102285 -3.484612 -1.783358 0.3191487E+03
23 -0.717217 1.319561 3.155824 0.3188425E+03
24 3.104710 -1.877045 -1.954314 0.3190036E+03
25 2.747838 -2.092552 2.076952 0.3189631E+03
26 4.831163 2.614373 0.195954 0.3189554E+03
27 2.754675 2.084834 2.089500 0.3189696E+03
28 -4.210529 -0.075171 -0.103406 0.3188492E+03
29 0.438860 -3.462758 2.101279 0.3189307E+03
30 2.021617 3.658320 -0.048209 0.3188531E+03
31 -3.234279 -1.424414 2.027892 0.3188633E+03
32 -4.561167 -2.924902 0.081734 0.3190683E+03
33 -3.270603 1.382738 2.069161 0.3188778E+03
34 2.000447 -3.670775 -0.066262 0.3188600E+03
35 0.433725 3.454163 2.100719 0.3189391E+03
36 -0.269696 -5.391639 0.213740 0.3190716E+03
37 1.468719 -2.515731 4.593598 0.3190721E+03
38 -0.211338 5.427677 0.216011 0.3190658E+03
39 -2.943794 -0.032413 4.610795 0.3189760E+03
40 -2.227847 0.010219 2.914025 0.3882648E+07
41 3.129705 -1.928272 -0.118978 0.3882647E+07
42 -3.223581 1.748717 -0.063447 0.3882647E+07
43 3.138643 1.922916 -0.115437 0.3882647E+07
44 -0.016472 0.000064 -0.364816 0.4276106E+05

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
45 -0.494339 0.839300 1.490868 0.5271220E-02 0.1955373E-01 0.2861060E-03 0.5626462E+00 -0.1377202E+01 0.3717364E-02 -0.2546297E-02 0.1171068E-02
46 -2.887419 0.241401 0.079630 0.2549887E-01 0.9535869E-01 0.1112300E-01 0.1596324E+01 -0.2500077E+01 0.2223575E-01 -0.2063184E-01 0.1603918E-02
56 -3.408041 -0.001215 1.247142 0.1136545E-01 0.4740651E-01 0.1375508E-02 0.8351282E+00 -0.1189352E+01 0.9550690E-02 -0.7249752E-02 0.2300938E-02
57 -1.308238 -2.047428 1.749315 0.5147150E-02 0.2034507E-01 0.5120035E-03 0.5197152E+00 -0.5564376E+01 0.3831413E-02 -0.2576559E-02 0.1254854E-02
58 -0.917524 1.537850 0.165789 0.8389864E-02 0.3323346E-01 0.8559640E-03 0.7182834E+00 -0.1412621E+01 0.6533536E-02 -0.4758708E-02 0.1774828E-02
61 -2.287345 -0.492195 1.428769 0.2093866E-01 0.7455179E-01 0.6736665E-02 0.1470291E+01 -0.2499658E+01 0.1699250E-01 -0.1534705E-01 0.1645448E-02
62 -2.339674 0.554073 1.352772 0.2069893E-01 0.7239684E-01 0.7485656E-02 0.1485275E+01 -0.5691536E+01 0.1654652E-01 -0.1499384E-01 0.1552686E-02
68 -1.506198 -2.662969 -1.577057 0.5503648E-02 0.2176995E-01 0.6166588E-03 0.5430504E+00 -0.7868733E+01 0.4120916E-02 -0.2799344E-02 0.1321572E-02
69 -0.899968 -1.522884 0.191461 0.8795969E-02 0.3574241E-01 0.9802990E-03 0.7226070E+00 -0.1402565E+01 0.7033223E-02 -0.5130843E-02 0.1902379E-02
70 -1.282848 2.075780 1.730841 0.4463775E-02 0.1732868E-01 0.3592294E-03 0.4812285E+00 -0.4141135E+01 0.3235575E-02 -0.2138978E-02 0.1096596E-02
72 -0.492536 -0.846400 1.475893 0.5401772E-02 0.2016047E-01 0.3051509E-03 0.5684247E+00 -0.1380189E+01 0.3837566E-02 -0.2635015E-02 0.1202551E-02
74 1.910009 -1.749501 1.009338 0.2037409E-01 0.7480330E-01 0.7522446E-02 0.1400091E+01 -0.3727630E+01 0.1683102E-01 -0.1496123E-01 0.1869799E-02
75 0.012840 -0.001942 3.135252 0.1249754E-01 0.6110164E-01 0.2482905E-02 0.7590454E+00 -0.1249286E+01 0.1211606E-01 -0.8956714E-02 0.3159349E-02
76 1.792104 -0.003499 0.093680 0.7861597E-02 0.2985437E-01 0.7036266E-03 0.7174470E+00 -0.1432389E+01 0.5868184E-02 -0.4272775E-02 0.1595409E-02
79 1.709935 2.954509 1.285586 0.1149584E-01 0.5216429E-01 0.1743444E-02 0.7735256E+00 -0.1229059E+01 0.1037532E-01 -0.7709559E-02 0.2665757E-02
80 0.960880 -0.006718 1.491106 0.4991562E-02 0.1852065E-01 0.2567129E-03 0.5424393E+00 -0.1376891E+01 0.3505371E-02 -0.2380581E-02 0.1124790E-02
83 0.677805 -2.275221 1.348485 0.2064532E-01 0.7562873E-01 0.7863957E-02 0.1415671E+01 -0.4386109E+01 0.1706585E-01 -0.1522451E-01 0.1841334E-02
89 1.704340 -2.955180 1.270667 0.1146942E-01 0.5205331E-01 0.1717634E-02 0.7722070E+00 -0.1219407E+01 0.1035038E-01 -0.7687437E-02 0.2662945E-02
94 0.649729 2.320086 1.296292 0.2067157E-01 0.7787612E-01 0.8609386E-02 0.1377731E+01 -0.6008517E+01 0.1744987E-01 -0.1543071E-01 0.2019161E-02
97 2.470760 -0.000466 1.681017 0.3737523E-02 0.1453253E-01 0.2276914E-03 0.4268201E+00 -0.2341047E+01 0.2680538E-02 -0.1727943E-02 0.9525955E-03
98 1.923248 1.743919 1.006379 0.2001023E-01 0.7298883E-01 0.6982482E-02 0.1392441E+01 -0.3294542E+01 0.1639950E-01 -0.1455179E-01 0.1847710E-02
102 1.672280 -2.343965 0.065827 0.2574600E-01 0.9695951E-01 0.1106163E-01 0.1595410E+01 -0.2277734E+01 0.2260534E-01 -0.2097080E-01 0.1634537E-02
104 1.671381 2.337241 0.076387 0.2556841E-01 0.9614279E-01 0.1118485E-01 0.1590508E+01 -0.2432239E+01 0.2239530E-01 -0.2075489E-01 0.1640403E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
47 1.885016 -0.005323 1.310263 0.3116128E-02 0.1243854E-01 0.6904445E-04 0.3683009E+00 -0.5946580E-01 0.2263969E-02 -0.1418305E-02 0.8456645E-03
59 -3.112324 0.011892 1.117977 0.1103761E-01 0.4513274E-01 0.8029174E-03 0.8354362E+00 -0.6053616E+00 0.9093187E-02 -0.6903189E-02 0.2189998E-02
71 -0.922636 1.572889 1.326181 0.3540323E-02 0.1422869E-01 0.8622323E-04 0.3982781E+00 -0.1566245E+00 0.2607572E-02 -0.1657972E-02 0.9495999E-03
73 -0.891507 -1.525233 1.314254 0.3841012E-02 0.1561970E-01 0.1000817E-03 0.4156074E+00 -0.2009397E+00 0.2873770E-02 -0.1842614E-02 0.1031156E-02
82 0.019650 0.004035 1.757937 0.3201538E-02 0.1195576E-01 0.5431704E-04 0.4008365E+00 -0.1293912E+00 0.2192305E-02 -0.1395672E-02 0.7966337E-03
101 1.532436 2.635669 1.113891 0.1082926E-01 0.4814306E-01 0.8897665E-03 0.7587124E+00 -0.4167988E+00 0.9545791E-02 -0.7055816E-02 0.2489974E-02
103 1.534481 -2.647756 1.109937 0.1088602E-01 0.4834460E-01 0.9064564E-03 0.7621620E+00 -0.4651831E+00 0.9592701E-02 -0.7099252E-02 0.2493449E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
48 -2.380950 -0.849986 0.163693 0.5030538E-01 0.1901240E+00 0.9633488E-01 0.2484660E+01 0.1714205E-01 0.5137040E-01 -0.5520980E-01 -0.3839396E-02
49 -3.215876 -1.556965 1.066040 0.1083678E+00 0.4375995E+00 0.5908223E+00 0.3878857E+01 0.1863734E-01 0.1436577E+00 -0.1779154E+00 -0.3425778E-01
50 -3.942446 -2.369607 0.041891 0.2071154E+00 0.7719904E+00 0.2300044E+01 0.6471753E+01 0.1920422E-01 0.3368372E+00 -0.4806768E+00 -0.1438396E+00
51 -3.988606 2.374065 0.024863 0.1793147E+00 0.6848280E+00 0.1729052E+01 0.5737529E+01 0.2573273E-01 0.2778555E+00 -0.3845040E+00 -0.1066485E+00
52 -3.239792 1.550374 1.057423 0.8195865E-01 0.3436706E+00 0.3419695E+00 0.3100717E+01 0.8753871E-02 0.1016795E+00 -0.1174413E+00 -0.1576184E-01
53 -2.378782 0.859307 0.129252 0.4544884E-01 0.1857656E+00 0.8907320E-01 0.2147101E+01 0.2062183E-01 0.4758000E-01 -0.4871859E-01 -0.1138594E-02
54 -2.389004 -2.336050 0.189990 0.1251922E+00 0.5134774E+00 0.8422870E+00 0.4204560E+01 0.6878038E-02 0.1755357E+00 -0.2227020E+00 -0.4716633E-01
55 -3.734514 -0.839832 -0.054712 0.1503185E+00 0.5716447E+00 0.1166262E+01 0.5122804E+01 0.3761564E-01 0.2172918E+00 -0.2916724E+00 -0.7438059E-01
60 -3.022386 -1.742182 -0.950009 0.2106181E+00 0.8409857E+00 0.2506425E+01 0.6109194E+01 0.4011198E-02 0.3542370E+00 -0.4982275E+00 -0.1439906E+00
63 -2.777027 0.739859 2.455630 0.1517168E+00 0.6033724E+00 0.1257689E+01 0.4928908E+01 0.1928167E-01 0.2244774E+00 -0.2981116E+00 -0.7363427E-01
64 -2.611838 -0.012465 3.821570 0.1852979E+00 0.6981579E+00 0.1830863E+01 0.5944431E+01 0.2706434E-02 0.2892826E+00 -0.4040258E+00 -0.1147431E+00
65 -2.755278 -0.749398 2.434493 0.1349366E+00 0.5427436E+00 0.9910062E+00 0.4507144E+01 0.2005087E-01 0.1923832E+00 -0.2490806E+00 -0.5669734E-01
66 0.953585 -1.660116 1.602148 0.2501939E-01 0.8832101E-01 0.1549716E-01 0.1669848E+01 0.1133265E+00 0.2086528E-01 -0.1965031E-01 0.1214973E-02
67 -1.502807 -2.658004 -1.626160 0.5504327E-02 0.2126723E-01 0.6404518E-03 0.5560015E+00 0.6464944E+01 0.4037230E-02 -0.2757653E-02 0.1279577E-02
77 -1.904578 0.006207 1.606416 0.2683586E-01 0.1055113E+00 0.2374235E-01 0.1570990E+01 0.5108723E-01 0.2449176E-01 -0.2260570E-01 0.1886060E-02
78 -1.421080 0.696507 3.036619 0.1152860E+00 0.4960905E+00 0.7588286E+00 0.3793263E+01 0.1253088E-01 0.1610902E+00 -0.1981577E+00 -0.3706753E-01
81 -0.793566 -0.002210 -0.020661 0.1597693E+00 0.3681077E+00 0.8245816E+00 0.8806306E+01 0.4041511E-02 0.1964208E+00 -0.3008147E+00 -0.1043939E+00
84 -0.016452 -3.555758 -0.967566 0.2151666E+00 0.8419146E+00 0.2590104E+01 0.6323681E+01 0.4347981E-02 0.3621524E+00 -0.5138261E+00 -0.1516737E+00
85 -0.843937 -3.232491 0.184382 0.1411605E+00 0.5867661E+00 0.1104030E+01 0.4494386E+01 0.1219254E-01 0.2076757E+00 -0.2686600E+00 -0.6098422E-01
86 0.137510 1.584829 3.045412 0.1461038E+00 0.6045731E+00 0.1180136E+01 0.4619554E+01 0.1401314E-01 0.2171313E+00 -0.2831193E+00 -0.6598800E-01
87 -0.106939 -4.582822 0.109313 0.2076421E+00 0.7729125E+00 0.2309344E+01 0.6491452E+01 0.1526921E-01 0.3378739E+00 -0.4825198E+00 -0.1446458E+00
88 0.270816 -3.532272 1.093444 0.8464279E-01 0.3388182E+00 0.3392795E+00 0.3318662E+01 0.2942708E-01 0.1033207E+00 -0.1219368E+00 -0.1861611E-01
90 0.431970 2.494723 0.137261 0.4768686E-01 0.1760947E+00 0.8262339E-01 0.2453945E+01 0.3924251E-01 0.4735439E-01 -0.5068511E-01 -0.3330722E-02
91 1.102419 -3.641316 -0.038523 0.1522998E+00 0.5828941E+00 0.1207634E+01 0.5134785E+01 0.3600349E-01 0.2218589E+00 -0.2979942E+00 -0.7613532E-01
92 0.371892 0.678088 -0.029577 0.1599776E+00 0.3635822E+00 0.8178759E+00 0.8935306E+01 0.1727820E-02 0.1959603E+00 -0.3010250E+00 -0.1050647E+00
93 0.950746 1.654724 1.603701 0.2548653E-01 0.8977879E-01 0.1630945E-01 0.1694171E+01 0.9552306E-01 0.2130066E-01 -0.2015662E-01 0.1144039E-02
95 1.312987 0.892548 3.044798 0.1309982E+00 0.5407772E+00 0.9297308E+00 0.4305634E+01 0.1430150E-01 0.1871457E+00 -0.2390971E+00 -0.5195142E-01
96 1.932448 1.630503 0.088002 0.4144352E-01 0.1666923E+00 0.7048139E-01 0.2051754E+01 0.1479495E-01 0.4203253E-01 -0.4239199E-01 -0.3594580E-03
99 1.981419 1.996801 2.472711 0.1758908E+00 0.6835859E+00 0.1666950E+01 0.5566195E+01 0.2683441E-01 0.2724715E+00 -0.3740465E+00 -0.1015750E+00
100 1.301406 2.238140 3.826974 0.2109171E+00 0.7620310E+00 0.2328374E+01 0.6758135E+01 0.3293782E-02 0.3415847E+00 -0.4926616E+00 -0.1510769E+00
105 1.118784 3.648004 -0.037260 0.1492880E+00 0.5757446E+00 0.1163473E+01 0.5028344E+01 0.3328378E-01 0.2165842E+00 -0.2892322E+00 -0.7264803E-01
106 1.927626 -1.636527 0.083578 0.4235856E-01 0.1710908E+00 0.7459207E-01 0.2073107E+01 0.1424048E-01 0.4329387E-01 -0.4381503E-01 -0.5211645E-03
107 2.526386 -2.838770 -0.088908 0.1001568E+00 0.4126465E+00 0.5330152E+00 0.3607193E+01 0.2138397E-01 0.1307951E+00 -0.1584285E+00 -0.2763344E-01
108 2.920815 -2.009880 1.030392 0.6809354E-01 0.2865267E+00 0.2304144E+00 0.2730809E+01 0.1649985E-01 0.8035651E-01 -0.8908135E-01 -0.8724845E-02
109 2.541218 2.830454 -0.077768 0.1033903E+00 0.4248666E+00 0.5702166E+00 0.3693973E+01 0.2114391E-01 0.1362047E+00 -0.1661927E+00 -0.2998803E-01
110 3.278885 -0.906400 0.041821 0.1288317E+00 0.5448834E+00 0.9451143E+00 0.4156053E+01 0.2559881E-02 0.1851707E+00 -0.2341206E+00 -0.4894990E-01
111 3.283156 0.898506 0.043424 0.1277202E+00 0.5414218E+00 0.9296025E+00 0.4122653E+01 0.2435631E-02 0.1832409E+00 -0.2311263E+00 -0.4788544E-01
112 2.928833 2.002777 1.038274 0.6651738E-01 0.2798602E+00 0.2186727E+00 0.2688833E+01 0.1575970E-01 0.7799743E-01 -0.8602980E-01 -0.8032377E-02
113 3.128676 1.899058 -1.098682 0.1879234E+00 0.7388822E+00 0.1956643E+01 0.5750065E+01 0.2203791E-02 0.3001729E+00 -0.4156252E+00 -0.1154523E+00
114 4.032590 -2.305608 0.044359 0.1796510E+00 0.6811796E+00 0.1725570E+01 0.5786297E+01 0.2028866E-01 0.2777594E+00 -0.3852239E+00 -0.1074645E+00
115 4.043464 2.293431 0.052516 0.1797091E+00 0.6808141E+00 0.1725765E+01 0.5792529E+01 0.1986759E-01 0.2777872E+00 -0.3853708E+00 -0.1075836E+00
116 -2.383891 2.381164 0.134922 0.1110559E+00 0.4767855E+00 0.6997607E+00 0.3708452E+01 0.4453379E-02 0.1531366E+00 -0.1870768E+00 -0.3394022E-01
117 -3.732777 0.784422 -0.082033 0.1009343E+00 0.4114284E+00 0.5358001E+00 0.3664802E+01 0.2532157E-01 0.1313966E+00 -0.1599360E+00 -0.2853945E-01
118 -1.418144 -0.691870 3.022735 0.1090942E+00 0.4738564E+00 0.6784820E+00 0.3622172E+01 0.1298436E-01 0.1504923E+00 -0.1825205E+00 -0.3202820E-01
119 -0.829416 3.279626 0.150644 0.1509560E+00 0.6214159E+00 0.1264474E+01 0.4745856E+01 0.3974605E-02 0.2264506E+00 -0.2975472E+00 -0.7109662E-01
120 0.274833 3.542591 1.083025 0.8096874E-01 0.3225472E+00 0.3060763E+00 0.3237543E+01 0.2648544E-01 0.9726872E-01 -0.1139006E+00 -0.1663191E-01
121 -0.069616 4.616013 0.102072 0.2073894E+00 0.7674188E+00 0.2292265E+01 0.6524666E+01 0.1309740E-01 0.3365344E+00 -0.4812141E+00 -0.1446797E+00
122 0.139337 -1.588831 3.032910 0.1522672E+00 0.6262305E+00 0.1284515E+01 0.4777744E+01 0.1556302E-01 0.2290371E+00 -0.3015166E+00 -0.7247949E-01
123 0.019249 3.601453 -0.989160 0.2150552E+00 0.8368232E+00 0.2577851E+01 0.6356668E+01 0.4362563E-02 0.3611125E+00 -0.5130192E+00 -0.1519067E+00
124 0.746298 -2.729576 2.481454 0.1652396E+00 0.6363256E+00 0.1450518E+01 0.5388367E+01 0.2986704E-01 0.2489191E+00 -0.3387568E+00 -0.8983770E-01
125 0.425303 -2.480858 0.144527 0.5152706E-01 0.1924222E+00 0.1005948E+00 0.2555153E+01 0.2730046E-01 0.5255654E-01 -0.5700753E-01 -0.4450992E-02
126 0.744249 2.726323 2.478535 0.1684123E+00 0.6499375E+00 0.1513572E+01 0.5445419E+01 0.3325509E-01 0.2557888E+00 -0.3490933E+00 -0.9330446E-01
127 1.300173 -2.236364 3.831867 0.2105566E+00 0.7606779E+00 0.2318755E+01 0.6750882E+01 0.3540819E-02 0.3407482E+00 -0.4913270E+00 -0.1505788E+00
128 1.976251 -2.000258 2.467929 0.1738861E+00 0.6760567E+00 0.1625735E+01 0.5521681E+01 0.2589996E-01 0.2682165E+00 -0.3674188E+00 -0.9920233E-01
129 -3.101058 1.754593 -1.040135 0.1870706E+00 0.7501162E+00 0.1964161E+01 0.5621175E+01 0.7854487E-02 0.3007083E+00 -0.4138876E+00 -0.1131793E+00
130 -0.002386 0.003233 -1.169088 0.2038425E+00 0.5906355E+00 0.1683237E+01 0.8237298E+01 0.1963401E-02 0.3011576E+00 -0.4546564E+00 -0.1534987E+00
131 0.371672 -0.681031 -0.033023 0.1589455E+00 0.3617302E+00 0.8071651E+00 0.8884686E+01 0.2350966E-02 0.1941992E+00 -0.2979658E+00 -0.1037666E+00
132 1.312563 -0.893024 3.047107 0.1324458E+00 0.5468527E+00 0.9530035E+00 0.4336502E+01 0.1553757E-01 0.1899516E+00 -0.2431901E+00 -0.5323844E-01
133 3.115536 -1.902540 -1.102393 0.1876294E+00 0.7388511E+00 0.1951983E+01 0.5735323E+01 0.2215484E-02 0.2997064E+00 -0.4147001E+00 -0.1149937E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 125 1 13 2.364563 2.366436 27
2 85 1 24 1.937562 1.938011 26
3 84 1 26 1.783650 1.783684 24
4 88 1 33 2.154983 2.155370 28
5 91 1 39 1.921096 1.921509 25
6 87 1 41 1.798943 1.798963 26
7 114 2 5 1.854760 1.854769 24
8 90 3 15 2.397465 2.399558 31
9 123 3 23 1.783903 1.783935 24
10 119 3 25 1.913302 1.913636 24
11 105 3 34 1.928577 1.929024 25
12 120 3 40 2.172745 2.173109 26
13 121 3 43 1.799553 1.799571 25
14 77 4 16 2.628868 2.630489 33
15 118 4 22 2.035502 2.035742 24
16 78 4 27 2.013665 2.013964 27
17 65 4 35 1.963749 1.963983 28
18 63 4 38 1.919621 1.919827 24
19 64 4 44 1.842125 1.842131 23
20 106 5 13 2.432088 2.434345 29
21 110 5 18 1.970030 1.970178 25
22 133 5 28 1.836221 1.836232 25
23 108 5 29 2.234931 2.235133 28
24 107 5 39 2.077094 2.077308 25
25 100 6 8 1.793005 1.793012 25
26 93 6 15 2.675202 2.676558 29
27 95 6 20 1.969528 1.969997 27
28 86 6 27 1.928138 1.928561 28
29 99 6 31 1.864257 1.864610 27
30 126 6 40 1.880621 1.880988 25
31 51 7 9 1.855208 1.855217 23
32 53 7 16 2.402971 2.405228 27
33 129 7 19 1.837120 1.837136 25
34 116 7 25 2.024476 2.024657 26
35 117 7 32 2.074182 2.074376 25
36 52 7 38 2.164293 2.164545 27
37 48 10 16 2.373467 2.375237 27
38 60 10 17 1.791952 1.792047 24
39 54 10 24 1.985534 1.985863 26
40 55 10 32 1.926047 1.926421 25
41 49 10 35 2.057151 2.057503 24
42 50 10 37 1.799750 1.799772 25
43 66 11 13 2.683938 2.685395 33
44 132 11 20 1.965112 1.965572 26
45 122 11 22 1.912560 1.912978 24
46 128 11 29 1.868856 1.869227 23
47 124 11 33 1.888461 1.888828 24
48 127 11 42 1.793650 1.793657 24
49 96 12 15 2.441570 2.443885 29
50 111 12 18 1.973251 1.973398 24
51 113 12 21 1.835604 1.835615 23
52 115 12 30 1.854643 1.854654 23
53 112 12 31 2.243970 2.244180 27
54 109 12 34 2.064920 2.065127 28
55 131 13 36 1.770485 1.770511 24
56 130 14 36 1.653839 1.653848 23
57 92 15 36 1.768012 1.768033 24
58 81 16 36 1.767329 1.767349 24
59 67 17 26 3.248550 3.266645 35

Timing

Factor
Cpu 134428.47
System 276.91
Elapsed 135503.83


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