GENERAL INFO

Title: /AsTaW As01Ta05W07O40-0H-iso-281840401
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114766
Program: ADF 2019
Author: Buils, Jordi
Formula: AsO40Ta5W7
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: -8
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 1.48
System 0.07
Elapsed 2.58

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.69
System 0.09
Elapsed 3.76

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.99
System 0.05
Elapsed 1.35

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.66
System 0.09
Elapsed 3.61

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -390.3091 eV
Kinetic Energy 430.7328 eV
Coulomb (Steric+OrbInt) Energy -16.6175 eV
XC Energy -431.5353 eV
Solvation -75.1089 eV
Total Bonding Energy -482.8381 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000063744
Orthogonalized Fragments: 0.00052557557183
SCF: 0.00034406143968

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
-8.30455877 -8.24457401 -8.25349504 14.31987701

Quadrupole moment

XX YY ZZ XY XZ YZ
15.78918659 -21.09523338 -21.17564627 -7.91631297 12.39072021 -7.87287362

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.643438 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.763 42.008 233.403 325.174
Internal Energy (kcal.mol-1): 0.889 0.889 122.126 123.904
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 225.087 231.049
G (kJ.mol-1 // kcal.mol-1) -46471.5 // -11107

QTAIM

Geometry in the CP search

Atom x y z
Ta 0.145043 -2.586680 2.602737
Ta 0.143018 2.602102 -2.584027
Ta -0.056499 2.604538 2.604530
Ta 2.593280 2.621614 -0.067807
Ta 2.593149 -0.068438 2.621206
W -0.101229 -2.540561 -2.543196
W 2.578749 -2.563071 0.140446
W -2.556888 2.583339 0.118555
W -2.556142 -2.557951 -0.088336
W -2.558125 -0.086391 -2.554522
W -2.554872 0.114303 2.580919
W 2.580254 0.142658 -2.563930
O 0.991611 -0.986880 0.991169
O -0.977993 -0.976552 -0.977715
O 0.991281 0.990595 -0.987451
O -0.959023 0.987893 0.987363
O -3.035989 -1.154004 1.122308
O 2.962098 -1.176018 -1.176918
O -3.039776 1.123422 -1.156816
O 3.076644 1.172549 1.171430
O 1.120726 -1.161981 -3.019374
O 1.197982 1.215931 3.166426
O -1.201512 1.113895 -3.045424
O -1.236891 -1.169369 3.035626
O -1.239703 3.032030 -1.171759
O -1.203243 -3.043836 1.119923
O 1.196953 3.166749 1.215087
O 1.117391 -3.015905 -1.158229
O 3.476095 -1.592064 1.468913
O -3.419137 -1.528744 -1.526918
O 3.477037 1.470250 -1.592897
O -3.444567 1.473092 1.470421
O 1.555114 -1.574082 3.485168
O 1.547174 1.449154 -3.498841
O -1.614805 1.499796 3.444714
O -1.538377 -1.536297 -3.420179
O -1.537764 -3.422592 -1.531251
O -1.613376 3.449523 1.497167
O 1.548368 -3.498951 1.450873
O 1.555145 3.484752 -1.574837
O -0.216264 -3.866427 3.800837
O 0.209501 -3.760034 -3.757568
O -0.218976 3.799199 -3.864560
O 0.128915 3.863841 3.863906
O 3.764868 -3.775183 -0.290684
O 3.894777 3.828279 0.191182
O -3.833077 3.730337 -0.221371
O -3.793199 -3.761519 0.201847
O -3.793468 0.199609 -3.760996
O -3.832133 -0.223133 3.727590
O 3.895385 0.190493 3.827005
O 3.766752 -0.287935 -3.775761
As 0.025615 0.004056 0.004125

Total CPs

Type CP Number
3,-3 53
3,+1 38
3,-1 78
3,+3 12

CP type: (3,-3) Atom

CP # x y z rho
1 0.145043 -2.586680 2.602737 0.3882646E+07
2 0.143018 2.602102 -2.584027 0.3882646E+07
3 -0.056499 2.604538 2.604530 0.3882646E+07
4 2.593280 2.621614 -0.067807 0.3882647E+07
5 2.593149 -0.068438 2.621206 0.3882647E+07
6 -0.101229 -2.540561 -2.543196 0.4361414E+07
7 2.578749 -2.563071 0.140446 0.4361414E+07
8 -2.556888 2.583339 0.118555 0.4361415E+07
9 -2.556142 -2.557951 -0.088336 0.4361414E+07
10 -2.558125 -0.086391 -2.554522 0.4361414E+07
11 -2.554872 0.114303 2.580919 0.4361415E+07
12 2.580254 0.142658 -2.563930 0.4361415E+07
13 0.991611 -0.986880 0.991169 0.3190139E+03
14 -0.977993 -0.976552 -0.977715 0.3190174E+03
15 0.991281 0.990595 -0.987451 0.3190131E+03
16 -0.959023 0.987893 0.987363 0.3190280E+03
17 -3.035989 -1.154004 1.122308 0.3188633E+03
18 2.962098 -1.176018 -1.176918 0.3188494E+03
19 -3.039776 1.123422 -1.156816 0.3188652E+03
20 3.076644 1.172549 1.171430 0.3188139E+03
21 1.120726 -1.161981 -3.019374 0.3188745E+03
22 1.197982 1.215931 3.166426 0.3188068E+03
23 -1.201512 1.113895 -3.045424 0.3188832E+03
24 -1.236891 -1.169369 3.035626 0.3188480E+03
25 -1.239703 3.032030 -1.171759 0.3188459E+03
26 -1.203243 -3.043836 1.119923 0.3188819E+03
27 1.196953 3.166749 1.215087 0.3188069E+03
28 1.117391 -3.015905 -1.158229 0.3188734E+03
29 3.476095 -1.592064 1.468913 0.3189421E+03
30 -3.419137 -1.528744 -1.526918 0.3189350E+03
31 3.477037 1.470250 -1.592897 0.3189426E+03
32 -3.444567 1.473092 1.470421 0.3189234E+03
33 1.555114 -1.574082 3.485168 0.3188686E+03
34 1.547174 1.449154 -3.498841 0.3189081E+03
35 -1.614805 1.499796 3.444714 0.3189330E+03
36 -1.538377 -1.536297 -3.420179 0.3189306E+03
37 -1.537764 -3.422592 -1.531251 0.3189301E+03
38 -1.613376 3.449523 1.497167 0.3189346E+03
39 1.548368 -3.498951 1.450873 0.3189070E+03
40 1.555145 3.484752 -1.574837 0.3188687E+03
41 -0.216264 -3.866427 3.800837 0.3191241E+03
42 0.209501 -3.760034 -3.757568 0.3192639E+03
43 -0.218976 3.799199 -3.864560 0.3191240E+03
44 0.128915 3.863841 3.863906 0.3191179E+03
45 3.764868 -3.775183 -0.290684 0.3192560E+03
46 3.894777 3.828279 0.191182 0.3191060E+03
47 -3.833077 3.730337 -0.221371 0.3192581E+03
48 -3.793199 -3.761519 0.201847 0.3192549E+03
49 -3.793468 0.199609 -3.760996 0.3192546E+03
50 -3.832133 -0.223133 3.727590 0.3192578E+03
51 3.895385 0.190493 3.827005 0.3191061E+03
52 3.766752 -0.287935 -3.775761 0.3192563E+03
53 0.025615 0.004056 0.004125 0.4276084E+05

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -2.175878 -1.232081 -1.229185 0.2825821E-01 0.1157900E+00 0.1972980E-01 0.1560211E+01 -0.9365858E+01 0.2682570E-01 -0.2470390E-01 0.2121800E-02
58 -0.521211 -1.685506 0.550238 0.8301571E-02 0.3185543E-01 0.8167869E-03 0.7362583E+00 -0.1455805E+01 0.6286481E-02 -0.4609104E-02 0.1677376E-02
59 -1.672749 0.541000 -0.517934 0.8380116E-02 0.3256187E-01 0.8404720E-03 0.7316788E+00 -0.1438223E+01 0.6419680E-02 -0.4698892E-02 0.1720788E-02
60 -0.538337 1.687341 -0.565584 0.8069406E-02 0.3072796E-01 0.7603391E-03 0.7280291E+00 -0.1456152E+01 0.6053445E-02 -0.4424901E-02 0.1628545E-02
63 -2.967394 -0.191237 -0.192772 0.5862297E-02 0.2427012E-01 0.6669267E-03 0.5411540E+00 -0.2812799E+01 0.4592265E-02 -0.3117000E-02 0.1475266E-02
64 -2.991263 0.177001 0.174747 0.5793081E-02 0.2398672E-01 0.6108006E-03 0.5368154E+00 -0.2162220E+01 0.4534305E-02 -0.3071930E-02 0.1462375E-02
68 -1.279885 -2.177129 -1.187029 0.2825219E-01 0.1142269E+00 0.1890633E-01 0.1580999E+01 -0.6843693E+01 0.2656252E-01 -0.2456830E-01 0.1994217E-02
71 -0.519170 0.549183 -1.686441 0.8329944E-02 0.3199970E-01 0.8232263E-03 0.7371185E+00 -0.1454451E+01 0.6316100E-02 -0.4632273E-02 0.1683826E-02
73 -2.174527 1.211690 1.222099 0.2747541E-01 0.1121066E+00 0.1837019E-01 0.1537762E+01 -0.8618890E+01 0.2586748E-01 -0.2370831E-01 0.2159166E-02
74 -1.780838 -1.775501 1.752866 0.1187507E-01 0.5802535E-01 0.2249758E-02 0.7340446E+00 -0.1261637E+01 0.1144561E-01 -0.8384879E-02 0.3060730E-02
76 -1.782229 1.749816 -1.777956 0.1187345E-01 0.5797052E-01 0.2247142E-02 0.7345711E+00 -0.1262683E+01 0.1143607E-01 -0.8379500E-02 0.3056566E-02
79 -1.290855 -1.177576 -2.176618 0.2830585E-01 0.1143403E+00 0.1888657E-01 0.1584433E+01 -0.6554241E+01 0.2660525E-01 -0.2462542E-01 0.1979834E-02
83 1.648923 -0.545164 -0.545238 0.9035356E-02 0.3507355E-01 0.1028100E-02 0.7700912E+00 -0.1501587E+01 0.6971002E-02 -0.5173615E-02 0.1797386E-02
84 -2.018249 2.011053 2.008128 0.1182348E-01 0.5401595E-01 0.1598191E-02 0.7828290E+00 -0.1075736E+01 0.1076454E-01 -0.8025100E-02 0.2739444E-02
86 -2.018313 -2.014076 -2.011902 0.1257401E-01 0.5998913E-01 0.1953086E-02 0.7810229E+00 -0.1078347E+01 0.1195039E-01 -0.8903501E-02 0.3046891E-02
88 -1.670450 -0.517747 0.538810 0.8427582E-02 0.3275893E-01 0.8516837E-03 0.7341562E+00 -0.1439555E+01 0.6461912E-02 -0.4734091E-02 0.1727820E-02
94 0.542711 -0.522206 -1.668720 0.8794361E-02 0.3416126E-01 0.9414067E-03 0.7558223E+00 -0.1457975E+01 0.6769371E-02 -0.4998426E-02 0.1770945E-02
96 -1.012420 2.201366 1.466714 0.2472750E-01 0.9410678E-01 0.1028231E-01 0.1536831E+01 -0.2231457E+01 0.2171055E-01 -0.1989441E-01 0.1816141E-02
98 -1.011441 1.468741 2.198915 0.2483454E-01 0.9460221E-01 0.1039665E-01 0.1539828E+01 -0.2233304E+01 0.2183666E-01 -0.2002278E-01 0.1813888E-02
102 -0.537085 -0.565128 1.688837 0.8059444E-02 0.3068778E-01 0.7582475E-03 0.7274831E+00 -0.1455970E+01 0.6044831E-02 -0.4417718E-02 0.1627113E-02
103 1.693782 0.553286 0.552920 0.8301572E-02 0.3070681E-01 0.7815543E-03 0.7637991E+00 -0.1491193E+01 0.6095044E-02 -0.4513386E-02 0.1581658E-02
106 0.183272 -2.972603 0.207204 0.5498821E-02 0.2223523E-01 0.5005399E-03 0.5309099E+00 -0.1934349E+01 0.4197743E-02 -0.2836678E-02 0.1361065E-02
108 0.074646 3.002506 -0.080873 0.4488617E-02 0.1709984E-01 0.3507274E-03 0.4922004E+00 -0.4679915E+01 0.3200663E-02 -0.2126366E-02 0.1074297E-02
112 1.435614 -1.062270 2.205565 0.2510624E-01 0.9346404E-01 0.1150330E-01 0.1587102E+01 -0.3217012E+01 0.2175805E-01 -0.2015008E-01 0.1607964E-02
117 0.080409 -0.083918 3.004662 0.4500849E-02 0.1715165E-01 0.3520021E-03 0.4929445E+00 -0.4517719E+01 0.3210892E-02 -0.2133872E-02 0.1077020E-02
125 0.586882 1.738053 0.560967 0.7406455E-02 0.2699615E-01 0.5750926E-03 0.7183376E+00 -0.1432695E+01 0.5307373E-02 -0.3865708E-02 0.1441665E-02
128 2.936091 -0.155533 0.144518 0.5104135E-02 0.2018831E-01 0.4676340E-03 0.5164760E+00 -0.3269758E+01 0.3799168E-02 -0.2551257E-02 0.1247910E-02
130 1.718928 -1.764525 -1.764932 0.1249464E-01 0.6243672E-01 0.2600798E-02 0.7425277E+00 -0.1257849E+01 0.1233783E-01 -0.9066477E-02 0.3271352E-02
131 0.540846 -1.665936 -0.521202 0.8849918E-02 0.3439045E-01 0.9558851E-03 0.7587069E+00 -0.1460221E+01 0.6818920E-02 -0.5040227E-02 0.1778693E-02
132 2.210561 -1.011263 1.476300 0.2440805E-01 0.9305883E-01 0.9646849E-02 0.1520818E+01 -0.2074170E+01 0.2140670E-01 -0.1954870E-01 0.1858003E-02
136 0.185735 0.203173 -2.975723 0.5497355E-02 0.2223419E-01 0.4997118E-03 0.5306989E+00 -0.1927090E+01 0.4197351E-02 -0.2836154E-02 0.1361197E-02
138 0.586910 0.561868 1.737959 0.7404507E-02 0.2698724E-01 0.5746605E-03 0.7182599E+00 -0.1432607E+01 0.5305533E-02 -0.3864257E-02 0.1441276E-02
142 1.789238 1.821182 1.820626 0.1087054E-01 0.4784011E-01 0.1529716E-02 0.7683747E+00 -0.1250421E+01 0.9504982E-02 -0.7049936E-02 0.2455045E-02
146 1.073127 -2.211893 1.400818 0.2565138E-01 0.9827529E-01 0.1201124E-01 0.1564420E+01 -0.2654516E+01 0.2278521E-01 -0.2100159E-01 0.1783615E-02
148 1.071881 1.400654 -2.212209 0.2567786E-01 0.9840593E-01 0.1203046E-01 0.1565032E+01 -0.2645793E+01 0.2281801E-01 -0.2103453E-01 0.1783478E-02
149 1.437177 2.205046 -1.060649 0.2508375E-01 0.9331880E-01 0.1142955E-01 0.1587199E+01 -0.3171076E+01 0.2172461E-01 -0.2011953E-01 0.1605087E-02
150 2.936011 0.144937 -0.156002 0.5104947E-02 0.2018701E-01 0.4682459E-03 0.5166462E+00 -0.3305418E+01 0.3799065E-02 -0.2551379E-02 0.1247686E-02
160 2.210745 1.476832 -1.011569 0.2433913E-01 0.9273615E-01 0.9568473E-02 0.1518935E+01 -0.2070215E+01 0.2132520E-01 -0.1946636E-01 0.1858837E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -2.974271 -0.044389 -0.046288 0.5895961E-02 0.2357816E-01 0.7898212E-03 0.5623770E+00 0.2350351E+01 0.4482186E-02 -0.3069831E-02 0.1412354E-02
56 -1.723452 1.749188 0.541581 0.4408526E-01 0.1768475E+00 0.7461093E-01 0.2143729E+01 0.1481911E-01 0.4527095E-01 -0.4633005E-01 -0.1059091E-02
61 -3.246329 3.202855 -0.064281 0.2363767E+00 0.8649905E+00 0.3001398E+01 0.7199071E+01 0.1738348E-02 0.4036287E+00 -0.5910098E+00 -0.1873811E+00
65 -3.009883 0.834519 1.979468 0.1346878E+00 0.5289995E+00 0.9427704E+00 0.4610043E+01 0.3249653E-01 0.1897795E+00 -0.2473092E+00 -0.5752965E-01
66 -3.244895 -0.067166 3.200254 0.2363268E+00 0.8648470E+00 0.3000116E+01 0.7197731E+01 0.1737312E-02 0.4035135E+00 -0.5908152E+00 -0.1873017E+00
67 -3.225306 0.067201 -3.206151 0.2357036E+00 0.8643800E+00 0.2987398E+01 0.7169996E+01 0.2897651E-02 0.4022967E+00 -0.5884985E+00 -0.1862017E+00
69 -3.224268 -3.207999 0.067534 0.2357680E+00 0.8644307E+00 0.2988677E+01 0.7172840E+01 0.2916581E-02 0.4024227E+00 -0.5887378E+00 -0.1863151E+00
70 -2.798699 0.559538 -1.805742 0.1515907E+00 0.6282498E+00 0.1283711E+01 0.4727174E+01 0.1545123E-01 0.2284519E+00 -0.2998413E+00 -0.7138943E-01
75 -2.796820 1.806082 -0.557284 0.1213392E+00 0.5056466E+00 0.7938104E+00 0.4052919E+01 0.9143770E-02 0.1696638E+00 -0.2129159E+00 -0.4325214E-01
77 -3.011092 1.981711 0.835372 0.1366547E+00 0.5369802E+00 0.9737493E+00 0.4652603E+01 0.3396708E-01 0.1935949E+00 -0.2529447E+00 -0.5934981E-01
78 -2.793945 -0.558121 1.804026 0.1231324E+00 0.5136335E+00 0.8205467E+00 0.4088652E+01 0.8819978E-02 0.1731084E+00 -0.2178085E+00 -0.4470006E-01
80 -2.997629 -0.852358 -1.998328 0.1343472E+00 0.5307270E+00 0.9408880E+00 0.4575685E+01 0.3385100E-01 0.1896395E+00 -0.2465972E+00 -0.5695773E-01
81 -1.733238 -0.522666 -1.731191 0.4579107E-01 0.1848027E+00 0.8241628E-01 0.2185443E+01 0.1308586E-01 0.4762861E-01 -0.4905654E-01 -0.1427931E-02
82 -1.722390 0.539804 1.747782 0.4418620E-01 0.1772181E+00 0.7500114E-01 0.2147417E+01 0.1543858E-01 0.4539306E-01 -0.4648159E-01 -0.1088536E-02
85 -2.795672 -1.806101 0.557729 0.1498265E+00 0.6206494E+00 0.1250915E+01 0.4692610E+01 0.1477134E-01 0.2247943E+00 -0.2944262E+00 -0.6963194E-01
89 -2.006788 -0.856177 -2.996273 0.1331856E+00 0.5194322E+00 0.9143141E+00 0.4608008E+01 0.3324000E-01 0.1863032E+00 -0.2427484E+00 -0.5644515E-01
90 -0.876061 3.036632 2.013816 0.9703346E-01 0.4042155E+00 0.5018463E+00 0.3493034E+01 0.6404353E-02 0.1262000E+00 -0.1513461E+00 -0.2514614E-01
91 -2.042768 0.855353 3.027449 0.1666408E+00 0.6474849E+00 0.1484720E+01 0.5370552E+01 0.3993515E-01 0.2528038E+00 -0.3437363E+00 -0.9093256E-01
92 -1.828491 -2.804213 0.556742 0.1655325E+00 0.6834508E+00 0.1545539E+01 0.5031661E+01 0.1098565E-01 0.2571957E+00 -0.3435287E+00 -0.8633298E-01
95 -1.732315 -1.732363 -0.524238 0.4564570E-01 0.1841794E+00 0.8174944E-01 0.2181249E+01 0.1270231E-01 0.4743579E-01 -0.4882672E-01 -0.1390930E-02
97 -1.850482 2.808116 -0.570460 0.1568887E+00 0.6493867E+00 0.1379148E+01 0.4842791E+01 0.1170047E-01 0.2392663E+00 -0.3161859E+00 -0.7691961E-01
99 -2.042896 3.031364 0.855995 0.1675491E+00 0.6510658E+00 0.1502796E+01 0.5389623E+01 0.4035392E-01 0.2547193E+00 -0.3466721E+00 -0.9195282E-01
104 -1.828432 0.554537 -2.803516 0.1660340E+00 0.6851550E+00 0.1554902E+01 0.5044515E+01 0.1096023E-01 0.2582040E+00 -0.3451192E+00 -0.8691520E-01
105 -0.864097 -2.991248 -1.994786 0.1352547E+00 0.5314628E+00 0.9494535E+00 0.4620913E+01 0.4185607E-01 0.1909040E+00 -0.2489422E+00 -0.5803825E-01
107 -0.876877 2.015095 3.034167 0.9762804E-01 0.4064430E+00 0.5082292E+00 0.3509440E+01 0.6065443E-02 0.1271733E+00 -0.1527359E+00 -0.2556256E-01
109 -2.996841 -2.000718 -0.852188 0.1346984E+00 0.5321884E+00 0.9464727E+00 0.4583019E+01 0.3398406E-01 0.1903243E+00 -0.2476015E+00 -0.5727720E-01
110 -0.864899 -1.996062 -2.991366 0.1372121E+00 0.5394423E+00 0.9804889E+00 0.4662891E+01 0.4354059E-01 0.1947137E+00 -0.2545669E+00 -0.5985317E-01
113 -0.586130 -1.834800 2.820207 0.1106829E+00 0.4794442E+00 0.6996736E+00 0.3667270E+01 0.1829945E-01 0.1531678E+00 -0.1864746E+00 -0.3330679E-01
114 -0.588684 2.818001 -1.834539 0.1117013E+00 0.4839525E+00 0.7139234E+00 0.3688988E+01 0.1776975E-01 0.1550460E+00 -0.1891040E+00 -0.3405792E-01
116 -0.456886 -0.468094 -0.468577 0.1802214E+00 0.4779404E+00 0.1234636E+01 0.8290554E+01 0.9725460E-03 0.2447563E+00 -0.3700276E+00 -0.1252712E+00
119 0.551559 1.756081 -1.745155 0.4269738E-01 0.1840563E+00 0.8080875E-01 0.1952830E+01 0.2261912E-01 0.4565234E-01 -0.4529059E-01 0.3617458E-03
120 -0.449533 0.477478 0.477220 0.1837167E+00 0.4921940E+00 0.1297473E+01 0.8312367E+01 0.4467813E-02 0.2525030E+00 -0.3819576E+00 -0.1294545E+00
122 1.752627 1.769099 -0.513320 0.3866161E-01 0.1647526E+00 0.6329118E-01 0.1848903E+01 0.2804369E-01 0.4015092E-01 -0.3911368E-01 0.1037233E-02
123 -0.048183 -3.274572 3.246808 0.2127515E+00 0.7988658E+00 0.2440052E+01 0.6540243E+01 0.4315970E-02 0.3508433E+00 -0.5019702E+00 -0.1511269E+00
124 0.065609 -3.199195 -3.199051 0.2365288E+00 0.8712054E+00 0.3021395E+01 0.7155380E+01 0.1509169E-02 0.4049428E+00 -0.5920843E+00 -0.1871415E+00
126 -0.567610 1.813548 -2.817554 0.1023247E+00 0.4467189E+00 0.5933799E+00 0.3453133E+01 0.2293783E-01 0.1387273E+00 -0.1657749E+00 -0.2704758E-01
127 -0.491034 1.757430 1.757182 0.3929855E-01 0.1664712E+00 0.6555240E-01 0.1880334E+01 0.9444638E-02 0.4078775E-01 -0.3995772E-01 0.8300367E-03
129 0.551777 -1.801504 -2.780611 0.1544991E+00 0.6438049E+00 0.1341928E+01 0.4761411E+01 0.1697469E-01 0.2350266E+00 -0.3091021E+00 -0.7407542E-01
133 0.610145 2.893203 1.862906 0.1347610E+00 0.5688766E+00 0.1035137E+01 0.4290771E+01 0.1546952E-01 0.1965177E+00 -0.2508163E+00 -0.5429859E-01
134 -0.050572 3.245627 -3.272345 0.2127323E+00 0.7989508E+00 0.2439995E+01 0.6538562E+01 0.4269441E-02 0.3508247E+00 -0.5019117E+00 -0.1510870E+00
135 0.042467 3.281591 3.281620 0.2124910E+00 0.7926248E+00 0.2421993E+01 0.6578290E+01 0.1449737E-02 0.3493590E+00 -0.5005618E+00 -0.1512028E+00
137 0.491265 0.478089 -0.474913 0.1853138E+00 0.5021957E+00 0.1333887E+01 0.8265197E+01 0.3747190E-02 0.2566470E+00 -0.3877452E+00 -0.1310981E+00
140 0.610683 1.863370 2.893019 0.1347761E+00 0.5687788E+00 0.1035066E+01 0.4292311E+01 0.1536772E-01 0.1965205E+00 -0.2508462E+00 -0.5432574E-01
141 0.884149 1.984429 -3.054052 0.1117211E+00 0.4577790E+00 0.6723306E+00 0.3901058E+01 0.9485930E-02 0.1507058E+00 -0.1869668E+00 -0.3626103E-01
143 0.893390 3.059925 -2.039065 0.1406130E+00 0.5655569E+00 0.1078953E+01 0.4632828E+01 0.2136503E-01 0.2034315E+00 -0.2654737E+00 -0.6204226E-01
144 0.549831 -2.777532 -1.800842 0.1536122E+00 0.6401168E+00 0.1325309E+01 0.4743114E+01 0.1609849E-01 0.2331923E+00 -0.3063553E+00 -0.7316306E-01
145 0.885842 -3.055438 1.985547 0.1123885E+00 0.4603384E+00 0.6808196E+00 0.3918072E+01 0.1016385E-01 0.1518747E+00 -0.1886648E+00 -0.3679009E-01
147 0.894253 -2.039857 3.060448 0.1405325E+00 0.5654738E+00 0.1078168E+01 0.4629088E+01 0.2104438E-01 0.2033135E+00 -0.2652585E+00 -0.6194502E-01
151 1.748377 0.554021 -1.739804 0.4675387E-01 0.1895623E+00 0.8702848E-01 0.2205755E+01 0.1537277E-01 0.4901570E-01 -0.5064084E-01 -0.1625138E-02
152 2.017504 -3.046844 0.838369 0.1553345E+00 0.6029534E+00 0.1271632E+01 0.5129907E+01 0.3332597E-01 0.2293712E+00 -0.3080040E+00 -0.7863284E-01
153 1.801813 -2.786624 -0.547659 0.1186411E+00 0.4937237E+00 0.7552600E+00 0.3998109E+01 0.1020686E-01 0.1645357E+00 -0.2056404E+00 -0.4110475E-01
154 1.747827 -1.739060 0.553296 0.4680336E-01 0.1897810E+00 0.8725538E-01 0.2207101E+01 0.1536030E-01 0.4908290E-01 -0.5072056E-01 -0.1637657E-02
155 2.036358 -0.865187 3.065729 0.1159290E+00 0.4731507E+00 0.7204209E+00 0.4014214E+01 0.8263523E-02 0.1579971E+00 -0.1977066E+00 -0.3970944E-01
156 2.036456 3.065656 -0.865255 0.1157214E+00 0.4723357E+00 0.7176178E+00 0.4009144E+01 0.8527630E-02 0.1576252E+00 -0.1971664E+00 -0.3954126E-01
157 1.849066 2.901291 0.612814 0.1282822E+00 0.5395143E+00 0.9310174E+00 0.4167616E+01 0.2335199E-01 0.1836061E+00 -0.2323336E+00 -0.4872749E-01
158 1.849552 0.612968 2.900910 0.1282223E+00 0.5393931E+00 0.9303310E+00 0.4165309E+01 0.2343377E-01 0.1835130E+00 -0.2321777E+00 -0.4866470E-01
159 2.017514 0.838560 -3.047292 0.1560059E+00 0.6055117E+00 0.1283639E+01 0.5145080E+01 0.3384389E-01 0.2307272E+00 -0.3100765E+00 -0.7934929E-01
161 2.937166 -0.004438 -0.007126 0.5124838E-02 0.1989271E-01 0.5332426E-03 0.5276987E+00 0.4061946E+01 0.3752842E-02 -0.2532506E-02 0.1220336E-02
162 3.045102 2.009242 -0.869911 0.9302255E-01 0.3863291E+00 0.4571449E+00 0.3406456E+01 0.9198196E-02 0.1192221E+00 -0.1418618E+00 -0.2263979E-01
163 2.765650 -1.823152 -0.560636 0.1361805E+00 0.5720544E+00 0.1030544E+01 0.4342108E+01 0.1055340E-01 0.1988391E+00 -0.2546647E+00 -0.5582554E-01
164 3.044077 -2.033592 0.851220 0.1707566E+00 0.6630620E+00 0.1562760E+01 0.5462037E+01 0.4721226E-01 0.2614132E+00 -0.3570609E+00 -0.9564772E-01
165 2.766301 -0.559136 -1.824095 0.1359987E+00 0.5711423E+00 0.1027172E+01 0.4339369E+01 0.1050381E-01 0.1984569E+00 -0.2541283E+00 -0.5567135E-01
166 3.044578 -0.869779 2.008293 0.9325197E-01 0.3871546E+00 0.4594637E+00 0.3413177E+01 0.8976742E-02 0.1195852E+00 -0.1423818E+00 -0.2279658E-01
167 3.220967 -0.089174 -3.218450 0.2359718E+00 0.8676552E+00 0.3001143E+01 0.7156478E+01 0.4539180E-03 0.4033323E+00 -0.5897509E+00 -0.1864186E+00
168 3.293166 0.070009 3.269251 0.2108559E+00 0.7866262E+00 0.2382369E+01 0.6543664E+01 0.4017792E-02 0.3455801E+00 -0.4945037E+00 -0.1489236E+00
169 2.840897 1.848730 0.589850 0.1304282E+00 0.5536431E+00 0.9695532E+00 0.4175121E+01 0.2078009E-01 0.1885875E+00 -0.2387642E+00 -0.5017671E-01
170 1.752662 -0.513292 1.769099 0.3877720E-01 0.1653463E+00 0.6378757E-01 0.1851453E+01 0.2750889E-01 0.4031317E-01 -0.3928977E-01 0.1023404E-02
171 -1.847933 -0.571384 2.808984 0.1578919E+00 0.6535190E+00 0.1398412E+01 0.4863563E+01 0.1173037E-01 0.2413544E+00 -0.3193291E+00 -0.7797469E-01
172 -2.005289 -2.999389 -0.854856 0.1352681E+00 0.5277745E+00 0.9465550E+00 0.4653972E+01 0.3477954E-01 0.1903061E+00 -0.2486685E+00 -0.5836245E-01
173 -0.567613 -2.818010 1.816882 0.1029327E+00 0.4496462E+00 0.6015464E+00 0.3464690E+01 0.2251779E-01 0.1398529E+00 -0.1672942E+00 -0.2744134E-01
174 -0.529559 -1.723002 -1.724864 0.4849763E-01 0.1961464E+00 0.9480516E-01 0.2265864E+01 0.1070352E-01 0.5120943E-01 -0.5338227E-01 -0.2172840E-02
175 0.491405 -0.474705 0.478413 0.1852795E+00 0.5017434E+00 0.1332312E+01 0.8270092E+01 0.3770748E-02 0.2565183E+00 -0.3876007E+00 -0.1310824E+00
176 0.552727 -1.746268 1.756724 0.4253578E-01 0.1833183E+00 0.8006373E-01 0.1948339E+01 0.2278003E-01 0.4543498E-01 -0.4504038E-01 0.3946013E-03
177 1.804425 -0.548387 -2.788853 0.1177154E+00 0.4898205E+00 0.7423235E+00 0.3977695E+01 0.1008434E-01 0.1628182E+00 -0.2031814E+00 -0.4036314E-01
178 2.840823 0.590053 1.848037 0.1298892E+00 0.5512666E+00 0.9606797E+00 0.4164278E+01 0.2098266E-01 0.1875289E+00 -0.2372412E+00 -0.4971227E-01
179 3.045373 0.852970 -2.034426 0.1711204E+00 0.6644982E+00 0.1570187E+01 0.5469603E+01 0.4728998E-01 0.2621889E+00 -0.3582533E+00 -0.9606436E-01
180 3.219255 -3.217739 -0.091666 0.2359316E+00 0.8675071E+00 0.2999985E+01 0.7155669E+01 0.4346130E-03 0.4032343E+00 -0.5895918E+00 -0.1863575E+00
181 3.292898 3.270124 0.070681 0.2108297E+00 0.7864233E+00 0.2381412E+01 0.6543999E+01 0.4058735E-02 0.3455019E+00 -0.4943980E+00 -0.1488961E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
57 -1.959402 1.960964 1.958120 0.1181384E-01 0.5367175E-01 0.1373336E-02 0.7867782E+00 -0.9047100E+00 0.1070478E-01 -0.7991627E-02 0.2713156E-02
62 -1.104188 1.126123 -1.119754 0.4905934E-02 0.1877082E-01 0.1284564E-03 0.5199955E+00 -0.1344006E+00 0.3535167E-02 -0.2377630E-02 0.1157537E-02
72 -2.286013 0.022206 0.019047 0.4678816E-02 0.1920577E-01 0.1593104E-03 0.4696143E+00 -0.3492146E+00 0.3576766E-02 -0.2352090E-02 0.1224677E-02
87 -1.949561 -1.944931 -1.942985 0.1255155E-01 0.5944458E-01 0.1607492E-02 0.7858319E+00 -0.8957671E+00 0.1185382E-01 -0.8846503E-02 0.3007321E-02
93 0.028093 -0.000335 2.412946 0.3947877E-02 0.1544922E-01 0.1124731E-03 0.4398580E+00 -0.2149726E+00 0.2858015E-02 -0.1853724E-02 0.1004291E-02
100 1.112220 1.167926 1.167757 0.4714152E-02 0.1658455E-01 0.1019185E-03 0.5507006E+00 -0.2291516E+00 0.3144638E-02 -0.2143139E-02 0.1001499E-02
101 -1.100880 -1.120776 1.128015 0.4907704E-02 0.1877728E-01 0.1285024E-03 0.5201291E+00 -0.1228008E+00 0.3536489E-02 -0.2378657E-02 0.1157831E-02
111 0.004907 -2.311966 0.035201 0.4670891E-02 0.1899121E-01 0.1624597E-03 0.4735800E+00 -0.3762309E+00 0.3539946E-02 -0.2332089E-02 0.1207857E-02
115 0.026987 2.414018 -0.001276 0.3944719E-02 0.1543248E-01 0.1125315E-03 0.4397484E+00 -0.2091877E+00 0.2854847E-02 -0.1851574E-02 0.1003273E-02
118 0.009429 0.032505 -2.313699 0.4666502E-02 0.1897755E-01 0.1620601E-03 0.4731792E+00 -0.3800181E+00 0.3537082E-02 -0.2329777E-02 0.1207305E-02
121 1.098822 -1.116823 -1.120526 0.5290676E-02 0.2071012E-01 0.1562868E-03 0.5345019E+00 -0.1803800E+00 0.3912919E-02 -0.2648309E-02 0.1264610E-02
139 2.350967 0.008236 0.008157 0.4464034E-02 0.1792803E-01 0.1551367E-03 0.4651858E+00 -0.2993321E+00 0.3335499E-02 -0.2188991E-02 0.1146508E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 176 1 13 2.423467 2.425580 29
2 113 1 24 2.026303 2.026502 26
3 173 1 26 2.055628 2.055840 24
4 147 1 33 1.947393 1.947704 31
5 145 1 39 2.031834 2.032153 26
6 123 1 41 1.789899 1.789907 25
7 174 2 14 2.380246 2.381925 28
8 129 2 21 1.902736 1.903179 27
9 144 2 28 1.905025 1.905471 26
10 110 2 36 1.960367 1.960954 25
11 105 2 37 1.966124 1.966708 25
12 124 2 42 1.748819 1.748829 23
13 119 3 15 2.421892 2.424131 27
14 126 3 23 2.058011 2.058226 24
15 114 3 25 2.022685 2.022889 26
16 141 3 34 2.034166 2.034483 25
17 143 3 40 1.947213 1.947520 26
18 134 3 43 1.789929 1.789937 24
19 127 4 16 2.458317 2.460391 29
20 140 4 22 1.953889 1.954083 27
21 133 4 27 1.953913 1.954108 27
22 107 4 35 2.086787 2.087103 25
23 90 4 38 2.089047 2.089363 25
24 135 4 44 1.790600 1.790602 25
25 154 5 13 2.393140 2.395021 32
26 163 5 18 1.950979 1.951418 28
27 153 5 28 2.006784 2.007199 26
28 164 5 29 1.874276 1.874684 28
29 152 5 39 1.911747 1.912260 28
30 180 5 45 1.749847 1.749856 23
31 122 6 15 2.464217 2.466137 29
32 169 6 20 1.967012 1.967194 26
33 157 6 27 1.972998 1.973172 27
34 162 6 31 2.105366 2.105680 29
35 156 6 40 2.023332 2.023630 27
36 181 6 46 1.793603 1.793607 25
37 56 7 16 2.419390 2.421052 31
38 75 7 19 1.997776 1.998206 27
39 97 7 25 1.897685 1.898021 27
40 77 7 32 1.961674 1.962277 27
41 99 7 38 1.881771 1.882178 26
42 61 7 47 1.749232 1.749241 25
43 95 8 14 2.404657 2.406388 27
44 85 8 17 1.914936 1.915369 28
45 92 8 26 1.877847 1.878131 25
46 109 8 30 1.968133 1.968705 25
47 172 8 37 1.966393 1.966954 26
48 69 8 48 1.750169 1.750179 23
49 81 9 14 2.403232 2.404990 30
50 70 9 19 1.910293 1.910725 30
51 104 9 23 1.876717 1.877001 25
52 80 9 30 1.969186 1.969760 27
53 89 9 36 1.972682 1.973239 25
54 67 9 49 1.750271 1.750282 23
55 82 10 16 2.418536 2.420193 32
56 78 10 17 1.991888 1.992308 27
57 171 10 24 1.895164 1.895493 27
58 65 10 32 1.967504 1.968105 27
59 91 10 35 1.884001 1.884417 26
60 66 10 50 1.749318 1.749328 24
61 170 11 13 2.462819 2.464748 29
62 178 11 20 1.968671 1.968851 27
63 158 11 22 1.973159 1.973334 27
64 166 11 29 2.104474 2.104785 27
65 155 11 33 2.022600 2.022897 27
66 168 11 51 1.793549 1.793552 25
67 151 12 15 2.393558 2.395445 31
68 165 12 18 1.951541 1.951982 28
69 177 12 21 2.009909 2.010323 25
70 179 12 31 1.873399 1.873802 27
71 159 12 34 1.910038 1.910549 27
72 167 12 52 1.749778 1.749788 23
73 175 13 53 1.699811 1.699817 20
74 116 14 53 1.712551 1.712553 23
75 137 15 53 1.699703 1.699708 20
76 120 16 53 1.704172 1.704175 21
77 55 17 19 3.221970 3.226541 35
78 161 18 20 3.323196 3.328251 35

Timing

Factor
Cpu 263692.60
System 679.75
Elapsed 265841.52


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