GENERAL INFO

Title: /AsTaW As01Ta01W11O40-0H-iso-3265920
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114714
Program: ADF 2019
Author: Buils, Jordi
Formula: AsO40TaW11
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 1.01
System 0.06
Elapsed 2.91

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.81
System 0.07
Elapsed 2.72

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.70
System 0.04
Elapsed 1.58

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.80
System 0.07
Elapsed 2.64

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -413.2185 eV
Kinetic Energy 420.5374 eV
Coulomb (Steric+OrbInt) Energy -53.4807 eV
XC Energy -400.8363 eV
Solvation -18.4732 eV
Total Bonding Energy -465.4713 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000066263
Orthogonalized Fragments: 0.00055254772834
SCF: 0.00036360706793

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
0.19330285 -3.19170542 3.18627072 4.51405257

Quadrupole moment

XX YY ZZ XY XZ YZ
6.78684661 1.15168686 -1.16247683 -3.38970452 14.50876038 -3.39714209

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.748668 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.775 41.967 228.147 319.889
Internal Energy (kcal.mol-1): 0.889 0.889 123.847 125.625
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 222.439 228.400
G (kJ.mol-1 // kcal.mol-1) -44782.1 // -10703.2

QTAIM

Geometry in the CP search

Atom x y z
W 0.107644 -2.552455 2.551808
W -0.109261 -2.546016 -2.551058
W -0.108048 2.547223 2.549577
W 2.551503 -2.546839 0.100030
W 2.556664 2.570734 -0.126956
W -2.554661 2.564576 0.089509
W -2.557847 -2.555812 -0.112711
W -2.555791 -0.084419 -2.560325
W -2.557913 0.108628 2.552891
W 2.554630 -0.105144 2.545902
W 2.559452 0.130912 -2.569845
Ta 0.111364 2.600846 -2.600098
O 0.977123 -0.977676 0.977348
O -0.974700 -0.969237 -0.982188
O 0.985008 0.988135 -0.988566
O -0.974632 0.981991 0.968940
O -3.001520 -1.166401 1.166091
O 2.985779 -1.156831 -1.136350
O -3.038864 1.137672 -1.138133
O 2.984302 1.136909 1.155464
O 1.159844 -1.164768 -2.993746
O 1.146164 1.146650 3.010983
O -1.214313 1.142802 -3.041412
O -1.145249 -1.149739 3.001948
O -1.217750 3.038568 -1.148883
O -1.147136 -2.999548 1.155293
O 1.156703 2.996376 1.160191
O 1.143699 -3.013481 -1.142234
O 3.411384 -1.524137 1.524443
O -3.407688 -1.528855 -1.495082
O 3.439762 1.492231 -1.492829
O -3.406877 1.496278 1.526174
O 1.510580 -1.512288 3.412782
O 1.577137 1.485334 -3.453311
O -1.506816 1.503719 3.417260
O -1.527171 -1.531547 -3.400019
O -1.504313 -3.419945 -1.498979
O -1.525073 3.402910 1.527417
O 1.512029 -3.410652 1.518088
O 1.579061 3.450896 -1.490085
O -0.212809 -3.751663 3.753662
O 0.207300 -3.750005 -3.748292
O -0.192601 3.828197 -3.829093
O 0.208372 3.747320 3.750767
O 3.751676 -3.748740 -0.217880
O 3.784615 3.729501 0.242404
O -3.787905 3.744460 -0.183870
O -3.748591 -3.763746 0.214446
O -3.788242 0.186567 -3.741769
O -3.748863 -0.215994 3.761338
O 3.753919 0.215955 3.747784
O 3.786815 -0.239833 -3.728746
As 0.012003 0.009781 -0.009977

Total CPs

Type CP Number
3,-3 53
3,+1 38
3,+3 10
3,-1 80

CP type: (3,-3) Atom

CP # x y z rho
1 0.107644 -2.552455 2.551808 0.4361414E+07
2 -0.109261 -2.546016 -2.551058 0.4361414E+07
3 -0.108048 2.547223 2.549577 0.4361414E+07
4 2.551503 -2.546839 0.100030 0.4361414E+07
5 2.556664 2.570734 -0.126956 0.4361414E+07
6 -2.554661 2.564576 0.089509 0.4361414E+07
7 -2.557847 -2.555812 -0.112711 0.4361414E+07
8 -2.555791 -0.084419 -2.560325 0.4361414E+07
9 -2.557913 0.108628 2.552891 0.4361414E+07
10 2.554630 -0.105144 2.545902 0.4361414E+07
11 2.559452 0.130912 -2.569845 0.4361414E+07
12 0.111364 2.600846 -2.600098 0.3882646E+07
13 0.977123 -0.977676 0.977348 0.3190175E+03
14 -0.974700 -0.969237 -0.982188 0.3190227E+03
15 0.985008 0.988135 -0.988566 0.3190187E+03
16 -0.974632 0.981991 0.968940 0.3190229E+03
17 -3.001520 -1.166401 1.166091 0.3188649E+03
18 2.985779 -1.156831 -1.136350 0.3188752E+03
19 -3.038864 1.137672 -1.138133 0.3188598E+03
20 2.984302 1.136909 1.155464 0.3188744E+03
21 1.159844 -1.164768 -2.993746 0.3188622E+03
22 1.146164 1.146650 3.010983 0.3188684E+03
23 -1.214313 1.142802 -3.041412 0.3188735E+03
24 -1.145249 -1.149739 3.001948 0.3188692E+03
25 -1.217750 3.038568 -1.148883 0.3188714E+03
26 -1.147136 -2.999548 1.155293 0.3188689E+03
27 1.156703 2.996376 1.160191 0.3188621E+03
28 1.143699 -3.013481 -1.142234 0.3188688E+03
29 3.411384 -1.524137 1.524443 0.3189687E+03
30 -3.407688 -1.528855 -1.495082 0.3189740E+03
31 3.439762 1.492231 -1.492829 0.3189594E+03
32 -3.406877 1.496278 1.526174 0.3189732E+03
33 1.510580 -1.512288 3.412782 0.3189708E+03
34 1.577137 1.485334 -3.453311 0.3189566E+03
35 -1.506816 1.503719 3.417260 0.3189680E+03
36 -1.527171 -1.531547 -3.400019 0.3189657E+03
37 -1.504313 -3.419945 -1.498979 0.3189678E+03
38 -1.525073 3.402910 1.527417 0.3189652E+03
39 1.512029 -3.410652 1.518088 0.3189710E+03
40 1.579061 3.450896 -1.490085 0.3189551E+03
41 -0.212809 -3.751663 3.753662 0.3193778E+03
42 0.207300 -3.750005 -3.748292 0.3193823E+03
43 -0.192601 3.828197 -3.829093 0.3192262E+03
44 0.208372 3.747320 3.750767 0.3193822E+03
45 3.751676 -3.748740 -0.217880 0.3193770E+03
46 3.784615 3.729501 0.242404 0.3193743E+03
47 -3.787905 3.744460 -0.183870 0.3193727E+03
48 -3.748591 -3.763746 0.214446 0.3193793E+03
49 -3.788242 0.186567 -3.741769 0.3193723E+03
50 -3.748863 -0.215994 3.761338 0.3193791E+03
51 3.753919 0.215955 3.747784 0.3193771E+03
52 3.786815 -0.239833 -3.728746 0.3193745E+03
53 0.012003 0.009781 -0.009977 0.4276079E+05

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -0.528862 0.566464 -1.686516 0.8422440E-02 0.3210351E-01 0.8376452E-03 0.7483829E+00 -0.1467172E+01 0.6351656E-02 -0.4677435E-02 0.1674221E-02
55 -1.244575 -2.169063 -1.199535 0.2871506E-01 0.1173980E+00 0.2016997E-01 0.1580527E+01 -0.8256493E+01 0.2729761E-01 -0.2524573E-01 0.2051887E-02
57 -1.661952 -0.534038 0.533145 0.8653951E-02 0.3366858E-01 0.9053503E-03 0.7465848E+00 -0.1446897E+01 0.6658781E-02 -0.4900419E-02 0.1758363E-02
60 -2.919844 -0.175296 -0.149963 0.5450896E-02 0.2244309E-01 0.5677479E-03 0.5183745E+00 -0.2827138E+01 0.4225263E-02 -0.2839752E-02 0.1385511E-02
62 -1.774126 1.753948 -1.757219 0.1184861E-01 0.5825303E-01 0.2263899E-02 0.7284621E+00 -0.1258118E+01 0.1147697E-01 -0.8390680E-02 0.3086289E-02
65 -0.530904 1.685491 -0.567917 0.8405591E-02 0.3202182E-01 0.8335426E-03 0.7477921E+00 -0.1467394E+01 0.6334706E-02 -0.4663957E-02 0.1670749E-02
68 -1.287352 2.169412 1.167433 0.2915043E-01 0.1196910E+00 0.2100537E-01 0.1589619E+01 -0.8536897E+01 0.2787613E-01 -0.2582951E-01 0.2046621E-02
71 -2.920052 0.150436 0.175192 0.5449487E-02 0.2244390E-01 0.5666651E-03 0.5181326E+00 -0.2797146E+01 0.4225188E-02 -0.2839401E-02 0.1385787E-02
75 -1.304234 -1.152503 -2.168140 0.2918792E-01 0.1194452E+00 0.2077319E-01 0.1596307E+01 -0.7484124E+01 0.2785217E-01 -0.2584304E-01 0.2009135E-02
77 -0.531486 -1.659303 0.522861 0.8825677E-02 0.3439706E-01 0.9468713E-03 0.7551014E+00 -0.1449442E+01 0.6815062E-02 -0.5030860E-02 0.1784202E-02
81 -2.167454 -1.142556 -1.305586 0.2879407E-01 0.1173320E+00 0.1988257E-01 0.1588674E+01 -0.6654409E+01 0.2732211E-01 -0.2531121E-01 0.2010903E-02
82 -0.529425 -0.522298 1.659767 0.8839411E-02 0.3445471E-01 0.9495357E-03 0.7557940E+00 -0.1448837E+01 0.6827479E-02 -0.5041281E-02 0.1786198E-02
83 -1.739630 -1.745989 1.748843 0.1249599E-01 0.6320625E-01 0.2650151E-02 0.7336199E+00 -0.1241324E+01 0.1246643E-01 -0.9131301E-02 0.3335131E-02
86 0.546382 -0.529752 -1.660672 0.8992224E-02 0.3482554E-01 0.9875962E-03 0.7694147E+00 -0.1469467E+01 0.6920727E-02 -0.5135068E-02 0.1785658E-02
88 -1.255576 1.190333 2.167833 0.2872815E-01 0.1173685E+00 0.2012990E-01 0.1582126E+01 -0.8023277E+01 0.2729857E-01 -0.2525502E-01 0.2043551E-02
89 -1.674576 0.533106 -0.532272 0.8737577E-02 0.3393011E-01 0.9151646E-03 0.7528000E+00 -0.1441627E+01 0.6719293E-02 -0.4956058E-02 0.1763235E-02
92 -2.166770 1.301561 1.146366 0.2884054E-01 0.1177786E+00 0.2011074E-01 0.1586911E+01 -0.7051024E+01 0.2741743E-01 -0.2539022E-01 0.2027208E-02
98 -0.172066 0.170269 2.906006 0.5598621E-02 0.2313091E-01 0.5940279E-03 0.5258829E+00 -0.2624994E+01 0.4361990E-02 -0.2941254E-02 0.1420736E-02
102 -0.174610 -2.907446 -0.166550 0.5591341E-02 0.2310514E-01 0.5901169E-03 0.5253287E+00 -0.2571575E+01 0.4356598E-02 -0.2936911E-02 0.1419687E-02
104 0.175870 -0.176119 2.903954 0.5595929E-02 0.2313378E-01 0.5910164E-03 0.5253963E+00 -0.2575546E+01 0.4362063E-02 -0.2940681E-02 0.1421381E-02
105 0.534533 0.534157 1.660245 0.8913690E-02 0.3457146E-01 0.9598290E-03 0.7638205E+00 -0.1453059E+01 0.6862176E-02 -0.5081488E-02 0.1780689E-02
109 0.544526 1.661321 0.528606 0.9001571E-02 0.3486771E-01 0.9894162E-03 0.7698160E+00 -0.1468780E+01 0.6929690E-02 -0.5142453E-02 0.1787238E-02
116 0.532209 -1.661079 -0.534066 0.8928049E-02 0.3463286E-01 0.9626478E-03 0.7645146E+00 -0.1452359E+01 0.6875366E-02 -0.5092516E-02 0.1782850E-02
117 0.157199 0.177287 -2.904907 0.5011892E-02 0.2011728E-01 0.4337612E-03 0.5027824E+00 -0.2325919E+01 0.3774322E-02 -0.2519325E-02 0.1254998E-02
124 0.172243 -2.902656 0.178970 0.5597153E-02 0.2312599E-01 0.5940478E-03 0.5257647E+00 -0.2648245E+01 0.4360950E-02 -0.2940402E-02 0.1420548E-02
129 1.042903 1.439422 -2.192548 0.2625462E-01 0.1017904E+00 0.1246078E-01 0.1570059E+01 -0.2418230E+01 0.2362410E-01 -0.2180061E-01 0.1823493E-02
130 1.044175 2.191300 -1.439845 0.2630055E-01 0.1020064E+00 0.1255263E-01 0.1571305E+01 -0.2437002E+01 0.2367953E-01 -0.2185746E-01 0.1822070E-02
132 0.152935 2.903580 -0.180442 0.5009365E-02 0.2008876E-01 0.4345505E-03 0.5030732E+00 -0.2369333E+01 0.3769214E-02 -0.2516239E-02 0.1252975E-02
137 1.652752 0.536793 0.525859 0.9204583E-02 0.3567083E-01 0.1047825E-02 0.7809804E+00 -0.1483281E+01 0.7105897E-02 -0.5294087E-02 0.1811810E-02
139 1.653465 -0.525825 -0.537811 0.9190612E-02 0.3561005E-01 0.1043717E-02 0.7803353E+00 -0.1482640E+01 0.7092833E-02 -0.5283153E-02 0.1809680E-02
144 1.240759 -2.170108 1.212203 0.2915426E-01 0.1199269E+00 0.2118203E-01 0.1586841E+01 -0.9400601E+01 0.2791718E-01 -0.2585264E-01 0.2064536E-02
146 1.736727 -1.751683 -1.734226 0.1246809E-01 0.6298617E-01 0.2633671E-02 0.7334457E+00 -0.1246929E+01 0.1242257E-01 -0.9098592E-02 0.3323975E-02
151 1.230023 -1.221134 2.170563 0.2913355E-01 0.1198538E+00 0.2115974E-01 0.1585929E+01 -0.9447942E+01 0.2789561E-01 -0.2582778E-01 0.2067832E-02
152 2.875983 -0.169918 0.169539 0.5646901E-02 0.2327470E-01 0.6208228E-03 0.5301671E+00 -0.3244607E+01 0.4393261E-02 -0.2967848E-02 0.1425413E-02
154 2.171247 -1.237097 1.222084 0.2903921E-01 0.1189870E+00 0.2080607E-01 0.1588869E+01 -0.8832784E+01 0.2770845E-01 -0.2567015E-01 0.2038301E-02
157 1.736130 1.736989 1.748659 0.1246656E-01 0.6300282E-01 0.2633810E-02 0.7331021E+00 -0.1245236E+01 0.1242495E-01 -0.9099194E-02 0.3325756E-02
162 2.890044 0.183664 -0.184266 0.5573128E-02 0.2312817E-01 0.5608438E-03 0.5219596E+00 -0.2144342E+01 0.4357694E-02 -0.2933345E-02 0.1424349E-02
166 2.185530 1.233944 -1.219017 0.2888864E-01 0.1185603E+00 0.2057418E-01 0.1580832E+01 -0.8627541E+01 0.2756938E-01 -0.2549869E-01 0.2070693E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 1.102383 -1.113522 -1.111043 0.5383743E-02 0.2089232E-01 0.1581922E-03 0.5454653E+00 -0.9567783E-01 0.3956887E-02 -0.2690696E-02 0.1266192E-02
63 -2.316856 -0.007614 0.007910 0.4676780E-02 0.1908454E-01 0.1691472E-03 0.4722549E+00 -0.2945374E+00 0.3556288E-02 -0.2341442E-02 0.1214846E-02
84 -1.106035 -1.099729 1.099673 0.5211774E-02 0.2028193E-01 0.1493331E-03 0.5322878E+00 -0.8953348E-02 0.3830147E-02 -0.2589813E-02 0.1240335E-02
91 -1.103605 1.129285 -1.129488 0.5082071E-02 0.1927186E-01 0.1352761E-03 0.5371442E+00 -0.1406229E+00 0.3643300E-02 -0.2468635E-02 0.1174664E-02
97 1.101704 1.111366 1.113290 0.5384193E-02 0.2089966E-01 0.1582670E-03 0.5453497E+00 -0.8974095E-01 0.3958177E-02 -0.2691440E-02 0.1266737E-02
103 -0.007285 -2.303617 -0.002787 0.4807501E-02 0.1961995E-01 0.1785892E-03 0.4809660E+00 -0.2992071E+00 0.3663180E-02 -0.2421373E-02 0.1241807E-02
107 0.002407 2.357830 -0.036092 0.4508082E-02 0.1816580E-01 0.1630995E-03 0.4666720E+00 -0.3083564E+00 0.3380861E-02 -0.2220273E-02 0.1160589E-02
118 -0.002807 0.003570 2.303081 0.4808970E-02 0.1962516E-01 0.1786011E-03 0.4810830E+00 -0.2988271E+00 0.3664249E-02 -0.2422208E-02 0.1242041E-02
138 0.006452 0.034050 -2.357876 0.4511161E-02 0.1818471E-01 0.1634171E-03 0.4667174E+00 -0.3162458E+00 0.3384415E-02 -0.2222652E-02 0.1161762E-02
147 2.306399 0.009943 -0.010808 0.4906230E-02 0.2007489E-01 0.1930891E-03 0.4862651E+00 -0.3357118E+00 0.3752553E-02 -0.2486384E-02 0.1266169E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
58 -0.462757 0.478087 0.461790 0.1868099E+00 0.5158217E+00 0.1390015E+01 0.8155429E+01 0.5204457E-03 0.2612514E+00 -0.3935474E+00 -0.1322960E+00
59 -3.202673 -0.066457 3.207167 0.2505845E+00 0.9096718E+00 0.3378895E+01 0.7544874E+01 0.1613574E-02 0.4375853E+00 -0.6477526E+00 -0.2101673E+00
61 -2.992664 -1.996790 -0.848754 0.1514270E+00 0.5957654E+00 0.1222868E+01 0.4975961E+01 0.4239806E-01 0.2228153E+00 -0.2966892E+00 -0.7387395E-01
64 -2.988232 -0.849650 -1.983410 0.1279973E+00 0.5082420E+00 0.8526820E+00 0.4407688E+01 0.2432160E-01 0.1780475E+00 -0.2290345E+00 -0.5098701E-01
66 -3.222360 3.203348 -0.057779 0.2499124E+00 0.9073127E+00 0.3358788E+01 0.7530710E+01 0.3015388E-02 0.4359150E+00 -0.6450018E+00 -0.2090868E+00
67 -2.795982 1.802005 -0.563585 0.1385903E+00 0.5786067E+00 0.1065586E+01 0.4420294E+01 0.8632226E-02 0.2030016E+00 -0.2613516E+00 -0.5834994E-01
69 -3.223055 0.061556 -3.199953 0.2498356E+00 0.9070956E+00 0.3356658E+01 0.7528654E+01 0.2900492E-02 0.4357330E+00 -0.6446920E+00 -0.2089591E+00
70 -2.923444 -0.014060 0.011764 0.5484598E-02 0.2196170E-01 0.6661970E-03 0.5352071E+00 0.3039944E+01 0.4150036E-02 -0.2809647E-02 0.1340389E-02
72 -2.777554 -0.570071 1.811409 0.1412538E+00 0.5949314E+00 0.1121411E+01 0.4437582E+01 0.9211168E-02 0.2091576E+00 -0.2695824E+00 -0.6042475E-01
73 -2.796628 0.566201 -1.799893 0.1411457E+00 0.5897515E+00 0.1109591E+01 0.4470850E+01 0.8445147E-02 0.2081540E+00 -0.2688702E+00 -0.6071614E-01
74 -2.992002 0.847423 1.994217 0.1501841E+00 0.5908653E+00 0.1200887E+01 0.4948776E+01 0.4154148E-01 0.2203134E+00 -0.2929104E+00 -0.7259706E-01
76 -1.728819 -0.518325 -1.734157 0.4586442E-01 0.1868552E+00 0.8341052E-01 0.2167211E+01 0.1055024E-01 0.4801564E-01 -0.4931749E-01 -0.1301846E-02
78 -3.202496 -3.209801 0.063757 0.2505965E+00 0.9097102E+00 0.3379175E+01 0.7545162E+01 0.1574144E-02 0.4376146E+00 -0.6478017E+00 -0.2101871E+00
79 -2.987556 1.985701 0.850594 0.1292304E+00 0.5133494E+00 0.8712850E+00 0.4434125E+01 0.2518717E-01 0.1804022E+00 -0.2324671E+00 -0.5206486E-01
80 -2.777415 -1.813197 0.567778 0.1397058E+00 0.5881287E+00 0.1094423E+01 0.4407223E+01 0.9345307E-02 0.2060220E+00 -0.2650119E+00 -0.5898986E-01
85 -1.998641 -0.853074 -2.986993 0.1356813E+00 0.5305814E+00 0.9580830E+00 0.4652945E+01 0.2892900E-01 0.1912955E+00 -0.2499456E+00 -0.5865014E-01
87 -1.802893 -0.560653 2.775382 0.1381673E+00 0.5820313E+00 0.1067910E+01 0.4371955E+01 0.8392499E-02 0.2030308E+00 -0.2605538E+00 -0.5752300E-01
90 -1.985323 -2.996994 -0.849093 0.1425265E+00 0.5613219E+00 0.1072512E+01 0.4774123E+01 0.3720978E-01 0.2052128E+00 -0.2700952E+00 -0.6488234E-01
93 -1.986836 0.849336 2.994004 0.1407409E+00 0.5540980E+00 0.1042922E+01 0.4735803E+01 0.3553601E-01 0.2016871E+00 -0.2648497E+00 -0.6316261E-01
94 -1.728253 1.736101 0.520617 0.4581793E-01 0.1868064E+00 0.8325942E-01 0.2164115E+01 0.1071706E-01 0.4797902E-01 -0.4925642E-01 -0.1277406E-02
95 -1.728866 -1.725664 -0.538098 0.4569123E-01 0.1867067E+00 0.8273961E-01 0.2155301E+01 0.1363514E-01 0.4788484E-01 -0.4909299E-01 -0.1208156E-02
96 -1.996755 2.990835 0.853687 0.1380155E+00 0.5398502E+00 0.9948313E+00 0.4704927E+01 0.3103301E-01 0.1958065E+00 -0.2566505E+00 -0.6084399E-01
99 -1.834895 0.570950 -2.804000 0.1634444E+00 0.6812005E+00 0.1519276E+01 0.4942593E+01 0.6916129E-02 0.2538208E+00 -0.3373414E+00 -0.8352066E-01
100 -1.728849 0.536044 1.724105 0.4572552E-01 0.1867719E+00 0.8286222E-01 0.2157245E+01 0.1360903E-01 0.4791668E-01 -0.4914038E-01 -0.1223705E-02
101 -0.850035 -2.991743 -1.979675 0.1390968E+00 0.5475972E+00 0.1016003E+01 0.4699089E+01 0.3479903E-01 0.1984832E+00 -0.2600671E+00 -0.6158390E-01
106 -0.861053 2.983538 1.993717 0.1419486E+00 0.5598988E+00 0.1062449E+01 0.4753962E+01 0.4199324E-01 0.2042222E+00 -0.2684697E+00 -0.6424749E-01
108 0.476972 -0.465671 0.465425 0.1861978E+00 0.5134090E+00 0.1377654E+01 0.8149056E+01 0.8138121E-03 0.2598931E+00 -0.3914340E+00 -0.1315409E+00
110 -0.531444 1.727337 1.721743 0.4761452E-01 0.1948232E+00 0.9159343E-01 0.2212440E+01 0.1087415E-01 0.5043032E-01 -0.5215483E-01 -0.1724512E-02
111 -0.589353 1.825665 -2.822394 0.1122670E+00 0.4896993E+00 0.7277765E+00 0.3676525E+01 0.2890216E-01 0.1566329E+00 -0.1908409E+00 -0.3420804E-01
112 -0.851236 1.980357 2.992118 0.1407499E+00 0.5544138E+00 0.1043122E+01 0.4733609E+01 0.3674935E-01 0.2017514E+00 -0.2648993E+00 -0.6314794E-01
113 -0.863255 -1.994162 -2.984032 0.1442266E+00 0.5689610E+00 0.1100326E+01 0.4804036E+01 0.4427730E-01 0.2087147E+00 -0.2751892E+00 -0.6647447E-01
114 -0.532057 -1.720187 -1.729238 0.4767382E-01 0.1951428E+00 0.9190164E-01 0.2213403E+01 0.1125178E-01 0.5052088E-01 -0.5225604E-01 -0.1735166E-02
115 -0.559232 -1.802197 2.775137 0.1419784E+00 0.5966569E+00 0.1130918E+01 0.4462644E+01 0.8871408E-02 0.2103873E+00 -0.2716104E+00 -0.6122306E-01
119 1.734745 0.549177 -1.741008 0.4712425E-01 0.1934795E+00 0.8963692E-01 0.2189706E+01 0.1586553E-01 0.4989920E-01 -0.5142854E-01 -0.1529340E-02
120 -0.462790 -0.462046 -0.478256 0.1867682E+00 0.5156381E+00 0.1389169E+01 0.8155299E+01 0.4892339E-03 0.2611556E+00 -0.3934018E+00 -0.1322461E+00
121 0.061368 -3.197834 -3.199181 0.2507240E+00 0.9131654E+00 0.3391445E+01 0.7522983E+01 0.1304733E-02 0.4384329E+00 -0.6485744E+00 -0.2101415E+00
122 0.557242 -2.778237 -1.797875 0.1389396E+00 0.5831784E+00 0.1076787E+01 0.4404081E+01 0.7208320E-02 0.2042116E+00 -0.2626286E+00 -0.5841701E-01
123 0.002826 -2.908590 0.010383 0.5638804E-02 0.2258564E-01 0.7102731E-03 0.5450367E+00 0.2658448E+01 0.4277191E-02 -0.2907971E-02 0.1369220E-02
125 -0.065131 -3.201644 3.202439 0.2503476E+00 0.9106442E+00 0.3376792E+01 0.7524948E+01 0.1181195E-02 0.4372970E+00 -0.6469329E+00 -0.2096359E+00
126 0.567116 -1.807222 -2.770201 0.1441118E+00 0.6089231E+00 0.1171896E+01 0.4482806E+01 0.1116053E-01 0.2152240E+00 -0.2782173E+00 -0.6299325E-01
127 0.533298 -1.727667 1.727185 0.4710623E-01 0.1933789E+00 0.8960296E-01 0.2189448E+01 0.1136089E-01 0.4987120E-01 -0.5139767E-01 -0.1526470E-02
128 0.534965 1.752943 -1.752731 0.4104631E-01 0.1768472E+00 0.7320850E-01 0.1903145E+01 0.1313421E-01 0.4349811E-01 -0.4278441E-01 0.7136916E-03
131 0.559590 1.798153 2.778587 0.1412463E+00 0.5935424E+00 0.1117273E+01 0.4447577E+01 0.7492781E-02 0.2089165E+00 -0.2694473E+00 -0.6053086E-01
133 0.565697 2.769840 1.806639 0.1425153E+00 0.6017829E+00 0.1143290E+01 0.4452552E+01 0.1011909E-01 0.2119417E+00 -0.2734377E+00 -0.6149598E-01
134 -0.051744 3.262309 -3.262450 0.2287650E+00 0.8422929E+00 0.2798822E+01 0.7000557E+01 0.1687599E-02 0.3860705E+00 -0.5615677E+00 -0.1754972E+00
135 0.062503 3.196917 3.199866 0.2507182E+00 0.9130485E+00 0.3391018E+01 0.7523660E+01 0.1279479E-02 0.4384025E+00 -0.6485429E+00 -0.2101404E+00
136 -0.591270 2.821276 -1.828319 0.1132583E+00 0.4941338E+00 0.7420256E+00 0.3697303E+01 0.2810395E-01 0.1584791E+00 -0.1934247E+00 -0.3494561E-01
140 -0.000109 -0.000905 2.908598 0.5642317E-02 0.2259919E-01 0.7115479E-03 0.5452757E+00 0.2638630E+01 0.4279981E-02 -0.2910165E-02 0.1369816E-02
141 2.023003 3.024202 -0.854720 0.1619114E+00 0.6349280E+00 0.1406607E+01 0.5220167E+01 0.3515167E-01 0.2439226E+00 -0.3291132E+00 -0.8519060E-01
142 0.482000 0.480786 -0.481122 0.1885959E+00 0.5245109E+00 0.1424809E+01 0.8148525E+01 0.4201978E-02 0.2655014E+00 -0.3998751E+00 -0.1343737E+00
143 0.854096 -2.990395 1.990075 0.1428007E+00 0.5618919E+00 0.1075676E+01 0.4784587E+01 0.3760587E-01 0.2056662E+00 -0.2708594E+00 -0.6519321E-01
145 0.853035 -1.987365 2.991057 0.1415123E+00 0.5566909E+00 0.1054315E+01 0.4756885E+01 0.3622450E-01 0.2031199E+00 -0.2670671E+00 -0.6394720E-01
148 0.884846 2.001278 -3.036338 0.1126623E+00 0.4650393E+00 0.6912469E+00 0.3894227E+01 0.4946820E-02 0.1529636E+00 -0.1896673E+00 -0.3670376E-01
149 0.886019 3.035544 -2.003334 0.1135216E+00 0.4684219E+00 0.7025031E+00 0.3915373E+01 0.4635889E-02 0.1544889E+00 -0.1918724E+00 -0.3738345E-01
150 1.728641 -0.532524 1.724607 0.4732572E-01 0.1939703E+00 0.9043034E-01 0.2199749E+01 0.1110307E-01 0.5010698E-01 -0.5172138E-01 -0.1614394E-02
153 1.812542 -0.557662 -2.778602 0.1349225E+00 0.5641678E+00 0.1008747E+01 0.4335230E+01 0.1132721E-01 0.1959362E+00 -0.2508304E+00 -0.5489422E-01
155 1.798519 -2.779057 -0.561128 0.1416934E+00 0.5948812E+00 0.1124989E+01 0.4461003E+01 0.9022106E-02 0.2097205E+00 -0.2707206E+00 -0.6100017E-01
156 1.987042 -2.986991 0.852826 0.1373536E+00 0.5414336E+00 0.9889797E+00 0.4653730E+01 0.3340564E-01 0.1952259E+00 -0.2550933E+00 -0.5986745E-01
158 1.809352 2.780418 0.557533 0.1366566E+00 0.5713224E+00 0.1036907E+01 0.4373035E+01 0.1093405E-01 0.1993209E+00 -0.2558113E+00 -0.5649033E-01
159 1.987515 -0.852328 2.987914 0.1387478E+00 0.5470784E+00 0.1011438E+01 0.4683893E+01 0.3463146E-01 0.1979488E+00 -0.2591279E+00 -0.6117917E-01
160 1.727169 -1.725217 0.529925 0.4733352E-01 0.1938542E+00 0.9040071E-01 0.2201672E+01 0.1092855E-01 0.5009250E-01 -0.5172146E-01 -0.1628960E-02
161 1.733434 1.741265 -0.547582 0.4706945E-01 0.1931458E+00 0.8932966E-01 0.2189239E+01 0.1590812E-01 0.4980940E-01 -0.5133235E-01 -0.1522944E-02
163 2.767462 0.557109 1.801103 0.1497011E+00 0.6292485E+00 0.1267766E+01 0.4622029E+01 0.1029270E-01 0.2260583E+00 -0.2948045E+00 -0.6874617E-01
164 2.023173 0.854098 -3.025273 0.1628226E+00 0.6385767E+00 0.1424134E+01 0.5239113E+01 0.3603768E-01 0.2458285E+00 -0.3320127E+00 -0.8618427E-01
165 3.008937 0.853920 -1.984876 0.1416985E+00 0.5545415E+00 0.1053455E+01 0.4785798E+01 0.3671435E-01 0.2030037E+00 -0.2673721E+00 -0.6436836E-01
167 2.766945 -1.802041 -0.559297 0.1508295E+00 0.6341199E+00 0.1289013E+01 0.4644287E+01 0.1028389E-01 0.2283964E+00 -0.2982629E+00 -0.6986644E-01
168 2.989711 -1.991560 0.856856 0.1393894E+00 0.5482630E+00 0.1019944E+01 0.4709853E+01 0.3578715E-01 0.1989704E+00 -0.2608751E+00 -0.6190466E-01
169 2.991508 -0.859342 1.991026 0.1414895E+00 0.5566148E+00 0.1054217E+01 0.4756257E+01 0.3752979E-01 0.2030776E+00 -0.2670015E+00 -0.6392389E-01
170 3.223881 -0.069111 -3.197173 0.2500335E+00 0.9101142E+00 0.3368577E+01 0.7513593E+01 0.2741613E-02 0.4366119E+00 -0.6456952E+00 -0.2090833E+00
171 2.884433 -0.044678 0.044219 0.5665204E-02 0.2273983E-01 0.7119947E-03 0.5455718E+00 0.2879118E+01 0.4306897E-02 -0.2928836E-02 0.1378060E-02
172 3.203866 0.067974 3.196515 0.2502186E+00 0.9106061E+00 0.3373991E+01 0.7518799E+01 0.2058546E-02 0.4370453E+00 -0.6464392E+00 -0.2093938E+00
173 3.201229 -3.197467 -0.071346 0.2501969E+00 0.9105032E+00 0.3373326E+01 0.7518566E+01 0.1957780E-02 0.4369871E+00 -0.6463485E+00 -0.2093613E+00
174 3.221423 3.197990 0.072308 0.2500197E+00 0.9098948E+00 0.3367688E+01 0.7514710E+01 0.2749905E-02 0.4365489E+00 -0.6456242E+00 -0.2090753E+00
175 -0.560495 -2.774201 1.804668 0.1433799E+00 0.6030861E+00 0.1156468E+01 0.4487945E+01 0.9229235E-02 0.2132901E+00 -0.2758086E+00 -0.6251854E-01
176 1.801553 0.560523 2.777294 0.1394513E+00 0.5855587E+00 0.1087029E+01 0.4413134E+01 0.8792220E-02 0.2052660E+00 -0.2641423E+00 -0.5887633E-01
177 3.007343 1.985207 -0.852143 0.1398472E+00 0.5471330E+00 0.1023140E+01 0.4745440E+01 0.3509040E-01 0.1993716E+00 -0.2619600E+00 -0.6258836E-01
178 2.767879 1.805850 0.553366 0.1292149E+00 0.5468065E+00 0.9273249E+00 0.4161987E+01 0.9932067E-02 0.1859595E+00 -0.2352173E+00 -0.4925785E-01
179 2.769839 -0.552175 -1.805346 0.1282547E+00 0.5424972E+00 0.9120104E+00 0.4143216E+01 0.1050153E-01 0.1840697E+00 -0.2325150E+00 -0.4844536E-01
180 -1.804042 -2.775478 0.561355 0.1368782E+00 0.5768442E+00 0.1046965E+01 0.4342888E+01 0.8580573E-02 0.2005228E+00 -0.2568345E+00 -0.5631171E-01
181 -1.836303 2.804354 -0.571625 0.1624840E+00 0.6774670E+00 0.1500587E+01 0.4921255E+01 0.7022139E-02 0.2518273E+00 -0.3342879E+00 -0.8246058E-01

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 127 1 13 2.390575 2.392338 30
2 115 1 24 1.933903 1.934316 27
3 175 1 26 1.929926 1.930343 28
4 145 1 33 1.947166 1.947825 26
5 143 1 39 1.943547 1.944203 24
6 125 1 41 1.727786 1.727791 23
7 114 2 14 2.386749 2.388447 27
8 126 2 21 1.927290 1.927717 27
9 122 2 28 1.942477 1.942896 27
10 113 2 36 1.939163 1.939836 25
11 101 2 37 1.953661 1.954332 25
12 121 2 42 1.727185 1.727190 23
13 128 3 15 2.441541 2.443481 29
14 111 3 23 2.019423 2.019695 26
15 136 3 25 2.015979 2.016246 29
16 148 3 34 2.029983 2.030381 24
17 149 3 40 2.027030 2.027426 25
18 134 3 43 1.763296 1.763304 24
19 110 4 16 2.387328 2.389025 27
20 131 4 22 1.935859 1.936284 28
21 133 4 27 1.931768 1.932192 28
22 112 4 35 1.948929 1.949599 25
23 106 4 38 1.945501 1.946178 25
24 135 4 44 1.727197 1.727203 25
25 160 5 13 2.389693 2.391340 27
26 167 5 18 1.910329 1.910732 27
27 155 5 28 1.934654 1.935060 25
28 168 5 29 1.953015 1.953677 28
29 156 5 39 1.958970 1.959644 24
30 173 5 45 1.728018 1.728022 21
31 161 6 15 2.391045 2.392806 27
32 178 6 20 1.970616 1.971004 28
33 158 6 27 1.948796 1.949208 24
34 177 6 31 1.951574 1.952251 28
35 141 6 40 1.894337 1.894866 24
36 174 6 46 1.728303 1.728310 24
37 94 7 16 2.403011 2.404729 27
38 67 7 19 1.943608 1.944016 27
39 181 7 25 1.882980 1.883254 27
40 79 7 32 1.982811 1.983498 26
41 96 7 38 1.957149 1.957805 26
42 66 7 47 1.728512 1.728516 22
43 95 8 14 2.404073 2.405863 27
44 80 8 17 1.939753 1.940170 27
45 180 8 26 1.948036 1.948449 27
46 61 8 30 1.920369 1.921000 27
47 90 8 37 1.943811 1.944469 25
48 78 8 48 1.727429 1.727434 25
49 76 9 14 2.402763 2.404503 30
50 73 9 19 1.936362 1.936774 29
51 99 9 23 1.880712 1.880979 26
52 64 9 30 1.986673 1.987361 27
53 85 9 36 1.964007 1.964668 28
54 69 9 49 1.728634 1.728639 22
55 100 10 16 2.403840 2.405622 27
56 72 10 17 1.935381 1.935798 27
57 87 10 24 1.944417 1.944831 25
58 74 10 32 1.923658 1.924295 26
59 93 10 35 1.948901 1.949561 26
60 59 10 50 1.727450 1.727455 23
61 150 11 13 2.389603 2.391257 27
62 163 11 20 1.913277 1.913686 26
63 176 11 22 1.940893 1.941296 28
64 169 11 29 1.947035 1.947693 27
65 159 11 33 1.954885 1.955557 25
66 172 11 51 1.727981 1.727986 24
67 119 12 15 2.390430 2.392221 30
68 179 12 18 1.973561 1.973948 28
69 153 12 21 1.953812 1.954218 25
70 165 12 31 1.946304 1.946978 29
71 164 12 34 1.892066 1.892589 24
72 170 12 52 1.728272 1.728276 21
73 108 13 53 1.697450 1.697452 24
74 120 14 53 1.696246 1.696249 24
75 142 15 53 1.691612 1.691615 23
76 58 16 53 1.696148 1.696151 23
77 70 17 19 3.258772 3.265963 35
78 171 18 20 3.242477 3.252075 35
79 140 22 24 3.244081 3.251472 35
80 123 26 28 3.244495 3.251921 35

Timing

Factor
Cpu 233182.04
System 443.57
Elapsed 234891.62


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