GENERAL INFO

Title: /AsMoW As01Mo11W01O40-1H-iso-43545600
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115845
Program: ADF 2019
Author: Buils, Jordi
Formula: HAsMo11O40W
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: -2
Multiplicity: 1

Solvation input

Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 1.93000 Å
Dielectric Constant (EPSL) 78.39000
COSMO equation is solved iteratively- conjugate-gradient
Maximun of Iterations for Charges (NCIX) 1000
Criterion for Charge convergence (CCNV) 1.0E-08
Geometry-dependent empirical factor 0.00000

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.69
System 0.04
Elapsed 1.97

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.34
System 0.06
Elapsed 1.87

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.43
System 0.06
Elapsed 2.32

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.88
System 0.06
Elapsed 1.48

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.44
System 0.06
Elapsed 2.82

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -352.3201 eV
Kinetic Energy 412.2904 eV
Coulomb (Steric+OrbInt) Energy -165.0511 eV
XC Energy -330.1761 eV
Solvation -4.9582 eV
Total Bonding Energy -440.2150 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000091969
Orthogonalized Fragments: 0.00039763525643
SCF: 0.00017704846395

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
-6.10211383 5.20187120 -1.56039872 8.16884945

Quadrupole moment

XX YY ZZ XY XZ YZ
7.75439255 -27.93224866 8.00611618 8.09434683 -7.51792071 -15.84873938

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.986099 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.613 40.859 228.919 318.391
Internal Energy (kcal.mol-1): 0.889 0.889 130.015 131.792
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 226.305 232.266
G (kJ.mol-1 // kcal.mol-1) -42317.6 // -10114.1

QTAIM

Geometry in the CP search

Atom x y z
Mo 0.142911 -2.691411 2.447976
Mo -0.085016 -2.697437 -2.439211
Mo -0.133333 2.694050 2.450983
Mo 2.697463 -2.451030 0.125222
Mo 2.649352 2.463836 -0.114501
Mo -2.646321 2.397187 0.084320
Mo -2.654140 -2.451605 -0.101776
Mo -2.448808 -0.191062 -2.709533
Mo -2.421645 0.078042 2.693492
Mo 2.430160 -0.081646 2.665319
Mo 2.457818 0.090053 -2.654765
W 0.115771 2.606164 -2.463650
O 0.961630 -0.972888 0.977314
O -0.989304 -0.989891 -0.998649
O 0.958784 0.977748 -0.983609
O -1.018751 0.981430 0.956146
O -2.998032 -1.113538 1.173595
O 3.018068 -1.128306 -1.189090
O -3.031919 1.116782 -1.152197
O 2.999784 1.131620 1.174197
O 1.119927 -1.177609 -3.010168
O 1.105325 1.181096 3.013869
O -1.149606 1.160746 -2.979960
O -1.140607 -1.210475 3.046868
O -1.193525 2.959846 -1.073594
O -1.170133 -3.003273 1.127754
O 1.172665 3.014934 1.147216
O 1.202886 -3.022401 -1.137993
O 3.426588 -1.485602 1.554029
O -3.425344 -1.497129 -1.568276
O 3.401214 1.498876 -1.565323
O -3.400996 1.516904 1.513213
O 1.488160 -1.566743 3.408964
O 1.458896 1.561818 -3.425184
O -1.496575 1.544289 3.426781
O -1.492508 -1.585489 -3.473393
O -1.551404 -3.429437 -1.497612
O -1.573648 3.421927 1.491086
O 1.572635 -3.442977 1.471155
O 1.512353 3.420828 -1.477272
O -0.176216 -3.888902 3.630059
O 0.230565 -3.879227 -3.638716
O -0.257011 3.828235 -3.619667
O 0.177216 3.878455 3.648829
O 3.891650 -3.634088 -0.200462
O 3.836486 3.658372 0.198489
O -3.915476 3.728177 -0.246209
O -3.844968 -3.640282 0.220128
O -3.656512 0.177788 -3.866857
O -3.660551 -0.198589 3.844039
O 3.624055 0.230165 3.854184
O 3.637974 -0.209487 -3.858011
As -0.019363 -0.010077 -0.010692
H -3.888522 4.245235 -1.082555

Total CPs

Type CP Number
3,-3 54
3,+1 39
3,-1 82
3,+3 10

CP type: (3,-3) Atom

CP # x y z rho
1 0.142911 -2.691411 2.447976 0.1240647E+06
2 -0.085016 -2.697437 -2.439211 0.1240647E+06
3 -0.133333 2.694050 2.450983 0.1240648E+06
4 2.697463 -2.451030 0.125222 0.1240647E+06
5 2.649352 2.463836 -0.114501 0.1240647E+06
6 -2.646321 2.397187 0.084320 0.1240648E+06
7 -2.654140 -2.451605 -0.101776 0.1240647E+06
8 -2.448808 -0.191062 -2.709533 0.1240647E+06
9 -2.421645 0.078042 2.693492 0.1240647E+06
10 2.430160 -0.081646 2.665319 0.1240647E+06
11 2.457818 0.090053 -2.654765 0.1240647E+06
12 0.115771 2.606164 -2.463650 0.4361414E+07
13 0.961630 -0.972888 0.977314 0.3190411E+03
14 -0.989304 -0.989891 -0.998649 0.3190296E+03
15 0.958784 0.977748 -0.983609 0.3190198E+03
16 -1.018751 0.981430 0.956146 0.3190409E+03
17 -2.998032 -1.113538 1.173595 0.3190411E+03
18 3.018068 -1.128306 -1.189090 0.3190236E+03
19 -3.031919 1.116782 -1.152197 0.3191465E+03
20 2.999784 1.131620 1.174197 0.3190340E+03
21 1.119927 -1.177609 -3.010168 0.3190472E+03
22 1.105325 1.181096 3.013869 0.3190551E+03
23 -1.149606 1.160746 -2.979960 0.3189604E+03
24 -1.140607 -1.210475 3.046868 0.3190630E+03
25 -1.193525 2.959846 -1.073594 0.3189878E+03
26 -1.170133 -3.003273 1.127754 0.3190311E+03
27 1.172665 3.014934 1.147216 0.3190391E+03
28 1.202886 -3.022401 -1.137993 0.3190561E+03
29 3.426588 -1.485602 1.554029 0.3191573E+03
30 -3.425344 -1.497129 -1.568276 0.3191348E+03
31 3.401214 1.498876 -1.565323 0.3191388E+03
32 -3.400996 1.516904 1.513213 0.3192200E+03
33 1.488160 -1.566743 3.408964 0.3191326E+03
34 1.458896 1.561818 -3.425184 0.3190656E+03
35 -1.496575 1.544289 3.426781 0.3191407E+03
36 -1.492508 -1.585489 -3.473393 0.3191718E+03
37 -1.551404 -3.429437 -1.497612 0.3191443E+03
38 -1.573648 3.421927 1.491086 0.3191683E+03
39 1.572635 -3.442977 1.471155 0.3191394E+03
40 1.512353 3.420828 -1.477272 0.3190637E+03
41 -0.176216 -3.888902 3.630059 0.3195691E+03
42 0.230565 -3.879227 -3.638716 0.3195651E+03
43 -0.257011 3.828235 -3.619667 0.3194274E+03
44 0.177216 3.878455 3.648829 0.3195661E+03
45 3.891650 -3.634088 -0.200462 0.3195687E+03
46 3.836486 3.658372 0.198489 0.3195632E+03
47 -3.915476 3.728177 -0.246209 0.3188043E+03
48 -3.844968 -3.640282 0.220128 0.3195676E+03
49 -3.656512 0.177788 -3.866857 0.3195724E+03
50 -3.660551 -0.198589 3.844039 0.3195701E+03
51 3.624055 0.230165 3.854184 0.3195630E+03
52 3.637974 -0.209487 -3.858011 0.3195702E+03
53 -0.019363 -0.010077 -0.010692 0.4276079E+05
54 -3.888522 4.245235 -1.082555 0.4461486E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -2.175759 -1.116797 -1.393744 0.2790759E-01 0.1132135E+00 0.1814241E-01 0.1562856E+01 -0.5318965E+01 0.2624127E-01 -0.2417916E-01 0.2062111E-02
56 -1.699496 0.485721 -0.572226 0.8780110E-02 0.3473534E-01 0.9800789E-03 0.7413243E+00 -0.1466217E+01 0.6862145E-02 -0.5040457E-02 0.1821688E-02
58 -2.177821 0.981107 1.500435 0.2729109E-01 0.1097324E+00 0.1329728E-01 0.1553506E+01 -0.2042472E+01 0.2539166E-01 -0.2335021E-01 0.2041453E-02
59 -1.054107 -1.453629 -2.198709 0.2566725E-01 0.1004356E+00 0.1286081E-01 0.1532349E+01 -0.2885416E+01 0.2315187E-01 -0.2119484E-01 0.1957036E-02
61 -0.563930 -0.539715 1.683835 0.8152101E-02 0.3108267E-01 0.7847188E-03 0.7320557E+00 -0.1466278E+01 0.6128538E-02 -0.4486409E-02 0.1642129E-02
62 0.542275 -1.684363 -0.537159 0.8413433E-02 0.3237905E-01 0.8646978E-03 0.7406923E+00 -0.1484971E+01 0.6395796E-02 -0.4696830E-02 0.1698966E-02
63 1.659090 0.533630 0.525813 0.8553441E-02 0.3326105E-01 0.8974185E-03 0.7411600E+00 -0.1465053E+01 0.6570665E-02 -0.4826067E-02 0.1744597E-02
65 -2.926825 -0.217340 -0.227027 0.5487918E-02 0.2321127E-01 0.5457510E-03 0.5069055E+00 -0.1943637E+01 0.4358792E-02 -0.2914766E-02 0.1444026E-02
67 -2.909729 0.147861 0.161439 0.5644572E-02 0.2370587E-01 0.6644094E-03 0.5201665E+00 -0.4143909E+01 0.4464770E-02 -0.3003072E-02 0.1461697E-02
72 -0.192379 -0.202757 -2.888797 0.5385991E-02 0.2219044E-01 0.5370242E-03 0.5139134E+00 -0.2508685E+01 0.4173572E-02 -0.2799534E-02 0.1374038E-02
79 0.144681 -0.182342 2.918844 0.5155979E-02 0.2128922E-01 0.5040020E-03 0.4980872E+00 -0.2670413E+01 0.3990032E-02 -0.2657759E-02 0.1332273E-02
81 -1.674249 -0.537011 0.513353 0.9118742E-02 0.3519279E-01 0.1025353E-02 0.7793234E+00 -0.1490029E+01 0.7008239E-02 -0.5218280E-02 0.1789959E-02
82 -1.740629 -1.747470 1.757986 0.1159864E-01 0.5756804E-01 0.2210507E-02 0.7113941E+00 -0.1248897E+01 0.1130107E-01 -0.8210133E-02 0.3090938E-02
85 0.517366 -0.538076 -1.678457 0.8803822E-02 0.3417135E-01 0.9583360E-03 0.7569545E+00 -0.1479072E+01 0.6772982E-02 -0.5003126E-02 0.1769856E-02
89 2.148754 1.068115 -1.414026 0.2687374E-01 0.1075376E+00 0.1576014E-01 0.1545016E+01 -0.3963003E+01 0.2484573E-01 -0.2280707E-01 0.2038660E-02
93 -0.545981 0.519011 -1.662376 0.9206897E-02 0.3603307E-01 0.1061865E-02 0.7734531E+00 -0.1475015E+01 0.7166758E-02 -0.5325247E-02 0.1841511E-02
94 -0.133666 -2.903500 -0.148740 0.5185650E-02 0.2123797E-01 0.5272387E-03 0.5040871E+00 -0.3679476E+01 0.3985736E-02 -0.2661980E-02 0.1323756E-02
97 -1.408132 -2.179877 -1.080258 0.2747096E-01 0.1103280E+00 0.1662127E-01 0.1562130E+01 -0.3984174E+01 0.2556911E-01 -0.2355622E-01 0.2012891E-02
100 -0.548701 -1.669942 0.517484 0.8886620E-02 0.3428464E-01 0.9749692E-03 0.7663161E+00 -0.1492201E+01 0.6808809E-02 -0.5046459E-02 0.1762350E-02
102 -1.175386 2.180978 1.293504 0.2769833E-01 0.1130612E+00 0.1846527E-01 0.1545452E+01 -0.6886261E+01 0.2612397E-01 -0.2398265E-01 0.2141321E-02
103 -0.139032 2.892998 0.161335 0.5555971E-02 0.2289711E-01 0.6402795E-03 0.5245245E+00 -0.6091877E+01 0.4316605E-02 -0.2908933E-02 0.1407672E-02
104 -0.534620 1.640498 -0.533266 0.9530025E-02 0.3798743E-01 0.1151719E-02 0.7770758E+00 -0.1446142E+01 0.7561201E-02 -0.5625545E-02 0.1935656E-02
109 -1.059118 1.442342 2.152704 0.2598070E-01 0.1022214E+00 0.1348963E-01 0.1536348E+01 -0.3008117E+01 0.2358055E-01 -0.2160575E-01 0.1974799E-02
117 0.176783 -2.905364 0.147215 0.5167791E-02 0.2126362E-01 0.5095327E-03 0.5005924E+00 -0.2904034E+01 0.3987454E-02 -0.2659002E-02 0.1328451E-02
118 -1.770435 1.709711 -1.727059 0.1203961E-01 0.6003241E-01 0.2423404E-02 0.7259630E+00 -0.1264851E+01 0.1182129E-01 -0.8634476E-02 0.3186813E-02
120 0.156884 0.163749 -2.881799 0.5395754E-02 0.2239006E-01 0.5551036E-03 0.5108712E+00 -0.2672673E+01 0.4208278E-02 -0.2819041E-02 0.1389237E-02
126 0.481585 0.559608 1.667659 0.8400741E-02 0.3235449E-01 0.8598891E-03 0.7393917E+00 -0.1479990E+01 0.6389192E-02 -0.4689761E-02 0.1699431E-02
127 0.513273 1.680096 0.529483 0.8314929E-02 0.3213779E-01 0.8425752E-03 0.7317479E+00 -0.1471410E+01 0.6336163E-02 -0.4637879E-02 0.1698284E-02
128 1.669203 -0.532149 -0.544386 0.8389928E-02 0.3244339E-01 0.8591895E-03 0.7357846E+00 -0.1472088E+01 0.6401871E-02 -0.4692894E-02 0.1708976E-02
135 1.428676 2.157735 -1.025168 0.2762608E-01 0.1099430E+00 0.1496661E-01 0.1582381E+01 -0.2624404E+01 0.2557265E-01 -0.2365956E-01 0.1913095E-02
140 0.187999 2.896260 -0.160289 0.5452651E-02 0.2269964E-01 0.5414672E-03 0.5127910E+00 -0.2148867E+01 0.4268280E-02 -0.2861651E-02 0.1406629E-02
143 1.324502 1.102707 -2.184220 0.2808614E-01 0.1130531E+00 0.1725221E-01 0.1581796E+01 -0.3747342E+01 0.2629332E-01 -0.2432335E-01 0.1969969E-02
144 1.076707 -1.396560 2.160209 0.2723105E-01 0.1100179E+00 0.1686371E-01 0.1543798E+01 -0.4666461E+01 0.2541321E-01 -0.2332194E-01 0.2091265E-02
146 2.905920 -0.164878 0.165541 0.5243042E-02 0.2155451E-01 0.5227389E-03 0.5058795E+00 -0.2807203E+01 0.4046752E-02 -0.2704875E-02 0.1341877E-02
147 2.902767 0.171719 -0.183583 0.5235509E-02 0.2161502E-01 0.5206677E-03 0.5032561E+00 -0.2672741E+01 0.4055748E-02 -0.2707742E-02 0.1348006E-02
150 1.735233 1.746982 1.752540 0.1168517E-01 0.5812350E-01 0.2253860E-02 0.7133778E+00 -0.1247393E+01 0.1141492E-01 -0.8298959E-02 0.3115958E-02
153 1.753921 -1.751526 -1.750986 0.1166550E-01 0.5814378E-01 0.2254778E-02 0.7111292E+00 -0.1248547E+01 0.1141345E-01 -0.8290960E-02 0.3122492E-02
154 1.416417 -2.167665 1.058102 0.2574724E-01 0.1018756E+00 0.1380445E-01 0.1518544E+01 -0.3481920E+01 0.2342522E-01 -0.2138152E-01 0.2043692E-02
155 2.161967 -1.062577 1.404996 0.2594957E-01 0.1031893E+00 0.1434608E-01 0.1518898E+01 -0.3721296E+01 0.2372881E-01 -0.2166028E-01 0.2068523E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
57 -3.291138 -3.088234 0.069537 0.2423703E+00 0.8698319E+00 0.3123415E+01 0.7464091E+01 0.2596689E-02 0.4154930E+00 -0.6135280E+00 -0.1980350E+00
64 -1.687461 -0.577361 -1.815015 0.4541999E-01 0.1916963E+00 0.8740125E-01 0.2078473E+01 0.7638938E-02 0.4855087E-01 -0.4917766E-01 -0.6267947E-03
66 -2.064581 2.914837 0.820727 0.1060437E+00 0.4055468E+00 0.5373522E+00 0.4036893E+01 0.1107891E-01 0.1358057E+00 -0.1702247E+00 -0.3441898E-01
68 -3.085529 -0.068921 3.308738 0.2423095E+00 0.8656191E+00 0.3112661E+01 0.7497279E+01 0.1719134E-02 0.4146777E+00 -0.6129506E+00 -0.1982729E+00
69 -2.921353 0.827145 2.066682 0.9047304E-01 0.3547189E+00 0.3913805E+00 0.3542100E+01 0.3591451E-01 0.1114719E+00 -0.1342641E+00 -0.2279217E-01
70 -3.095619 0.005916 -3.328136 0.2423687E+00 0.8724507E+00 0.3130040E+01 0.7441603E+01 0.2690945E-02 0.4159265E+00 -0.6137403E+00 -0.1978138E+00
71 -2.918208 0.058346 0.065630 0.5652602E-02 0.2328112E-01 0.7411650E-03 0.5309129E+00 0.3573233E+01 0.4395197E-02 -0.2970114E-02 0.1425083E-02
73 -2.829787 1.712900 -0.575919 0.1783495E+00 0.7353490E+00 0.1787653E+01 0.5295490E+01 0.2286478E-01 0.2848096E+00 -0.3857819E+00 -0.1009723E+00
74 -3.021712 1.916585 0.847845 0.1746809E+00 0.6661564E+00 0.1605140E+01 0.5646501E+01 0.5488638E-01 0.2677532E+00 -0.3689674E+00 -0.1012142E+00
76 -3.299270 3.106650 -0.118826 0.1612808E+00 0.6146109E+00 0.1370447E+01 0.5357771E+01 0.1208986E+00 0.2396412E+00 -0.3256296E+00 -0.8598844E-01
77 -3.039437 -1.937049 -0.880120 0.1455650E+00 0.5646831E+00 0.1097993E+01 0.4915523E+01 0.6426681E-01 0.2097685E+00 -0.2783663E+00 -0.6859778E-01
78 -2.815576 -1.741267 0.576938 0.1528279E+00 0.6371436E+00 0.1294517E+01 0.4724765E+01 0.2731231E-01 0.2316220E+00 -0.3039581E+00 -0.7233611E-01
80 -0.582233 2.775112 -1.722368 0.1394816E+00 0.5782179E+00 0.1078075E+01 0.4470776E+01 0.2969643E-01 0.2040814E+00 -0.2636084E+00 -0.5952695E-01
83 -0.011046 -0.010697 -2.890475 0.5435099E-02 0.2188520E-01 0.6601780E-03 0.5290235E+00 0.2708953E+01 0.4129942E-02 -0.2788583E-02 0.1341359E-02
84 -1.932373 -0.932913 -3.095503 0.1678049E+00 0.6453183E+00 0.1486464E+01 0.5451470E+01 0.7585184E-01 0.2541336E+00 -0.3469376E+00 -0.9280403E-01
87 -2.709757 -0.544575 1.888369 0.1096164E+00 0.4516721E+00 0.6244565E+00 0.3830443E+01 0.1215810E-01 0.1473664E+00 -0.1818147E+00 -0.3444833E-01
88 -1.740280 -0.608432 2.860983 0.1646292E+00 0.6821325E+00 0.1513792E+01 0.4995620E+01 0.3325370E-01 0.2556752E+00 -0.3408173E+00 -0.8514207E-01
90 -1.760069 0.526038 -2.832614 0.1471129E+00 0.6166507E+00 0.1199685E+01 0.4581332E+01 0.2431908E-01 0.2204869E+00 -0.2868110E+00 -0.6632417E-01
92 -1.689899 0.520343 1.788236 0.4351570E-01 0.1800178E+00 0.7740753E-01 0.2060825E+01 0.3750044E-01 0.4546068E-01 -0.4591691E-01 -0.4562303E-03
96 -1.867714 -2.726120 0.541765 0.1124573E+00 0.4647780E+00 0.6629125E+00 0.3884606E+01 0.1278605E-01 0.1526913E+00 -0.1891881E+00 -0.3649681E-01
98 -1.785171 -1.688034 -0.540198 0.4529108E-01 0.1899268E+00 0.8597213E-01 0.2087924E+01 0.1387234E-01 0.4817749E-01 -0.4887329E-01 -0.6957998E-03
99 -1.870276 2.675217 -0.524070 0.1320326E+00 0.5508930E+00 0.9436901E+00 0.4282340E+01 0.2265314E-01 0.1901118E+00 -0.2425004E+00 -0.5238855E-01
101 -0.073334 2.895280 0.097048 0.5558460E-02 0.2261392E-01 0.6855498E-03 0.5314895E+00 0.5714742E+01 0.4269781E-02 -0.2886082E-02 0.1383699E-02
105 0.846636 -2.083206 2.935143 0.1176438E+00 0.4539982E+00 0.6853957E+00 0.4287204E+01 0.2743596E-01 0.1567657E+00 -0.2000318E+00 -0.4326611E-01
110 -0.864034 -3.063202 -1.931110 0.1539739E+00 0.5932739E+00 0.1232021E+01 0.5137714E+01 0.6872594E-01 0.2258820E+00 -0.3034455E+00 -0.7756350E-01
111 -0.001204 -2.906676 -0.022663 0.5200331E-02 0.2093284E-01 0.5932028E-03 0.5138504E+00 0.4049234E+01 0.3936987E-02 -0.2640765E-02 0.1296222E-02
112 -0.554777 -2.835705 1.747263 0.1497371E+00 0.6253415E+00 0.1239535E+01 0.4652771E+01 0.2776150E-01 0.2254557E+00 -0.2945760E+00 -0.6912033E-01
113 -0.528174 -1.908982 2.747331 0.1002552E+00 0.4169731E+00 0.5195006E+00 0.3575606E+01 0.9616344E-02 0.1316177E+00 -0.1589921E+00 -0.2737439E-01
114 -0.553922 1.835043 -2.722191 0.1232453E+00 0.5185415E+00 0.8349017E+00 0.4056149E+01 0.1752771E-01 0.1740603E+00 -0.2184852E+00 -0.4442493E-01
116 -0.567945 1.802769 1.672540 0.4029380E-01 0.1683032E+00 0.6503417E-01 0.1939029E+01 0.1801904E-01 0.4164824E-01 -0.4122068E-01 0.4275655E-03
119 -0.844678 2.073790 2.945015 0.1082256E+00 0.4178505E+00 0.5710584E+00 0.4053302E+01 0.1648422E-01 0.1402115E+00 -0.1759604E+00 -0.3574889E-01
122 -0.528389 -1.806907 -1.687464 0.4317610E-01 0.1801376E+00 0.7648169E-01 0.2032737E+01 0.3092997E-01 0.4528012E-01 -0.4552584E-01 -0.2457131E-03
123 -0.486870 -0.481461 -0.486879 0.1868147E+00 0.5154788E+00 0.1382168E+01 0.8161200E+01 0.9533894E-03 0.2612017E+00 -0.3935337E+00 -0.1323320E+00
124 -0.501417 0.467618 0.452741 0.1822485E+00 0.4894118E+00 0.1278252E+01 0.8248569E+01 0.9187465E-02 0.2497748E+00 -0.3771966E+00 -0.1274218E+00
125 0.544030 -1.892457 -2.724466 0.1079569E+00 0.4431366E+00 0.6019455E+00 0.3806210E+01 0.1521023E-01 0.1441340E+00 -0.1774839E+00 -0.3334990E-01
129 0.082948 -3.329509 -3.081885 0.2423296E+00 0.8660751E+00 0.3112563E+01 0.7494369E+01 0.1473041E-02 0.4147911E+00 -0.6130634E+00 -0.1982723E+00
130 -0.027313 -3.331894 3.081013 0.2426044E+00 0.8689814E+00 0.3125876E+01 0.7483424E+01 0.3621573E-02 0.4157867E+00 -0.6143281E+00 -0.1985414E+00
131 0.600817 -2.849828 -1.747801 0.1609760E+00 0.6709415E+00 0.1450278E+01 0.4892496E+01 0.3162501E-01 0.2485977E+00 -0.3294600E+00 -0.8086232E-01
132 2.089981 -2.953958 0.828993 0.1128299E+00 0.4377179E+00 0.6289555E+00 0.4147559E+01 0.2104650E-01 0.1485972E+00 -0.1877649E+00 -0.3916771E-01
133 -0.898933 3.060517 1.934689 0.1584674E+00 0.6156752E+00 0.1322193E+01 0.5193912E+01 0.8366490E-01 0.2358526E+00 -0.3177865E+00 -0.8193384E-01
134 0.525169 1.751635 -1.686102 0.5141997E-01 0.2105150E+00 0.1099463E+00 0.2327465E+01 0.1608221E-01 0.5550109E-01 -0.5837344E-01 -0.2872347E-02
136 0.513808 1.893871 2.731801 0.1042782E+00 0.4309326E+00 0.5623862E+00 0.3694248E+01 0.1637302E-01 0.1381543E+00 -0.1685754E+00 -0.3042112E-01
137 0.902150 -3.067971 1.921117 0.1543919E+00 0.6010196E+00 0.1252405E+01 0.5094469E+01 0.6917416E-01 0.2277481E+00 -0.3052413E+00 -0.7749318E-01
138 0.540221 -1.794794 1.680477 0.4345884E-01 0.1825491E+00 0.7837946E-01 0.2027825E+01 0.8182530E-02 0.4584892E-01 -0.4606056E-01 -0.2116394E-03
139 0.827420 2.037516 -2.957999 0.1392195E+00 0.5424949E+00 0.1013958E+01 0.4750262E+01 0.2908771E-01 0.1977905E+00 -0.2599574E+00 -0.6216681E-01
141 0.561364 2.843592 1.758525 0.1555191E+00 0.6477827E+00 0.1343602E+01 0.4784354E+01 0.3136028E-01 0.2370980E+00 -0.3122504E+00 -0.7515234E-01
142 0.862075 3.022455 -1.926233 0.1619388E+00 0.6361576E+00 0.1415097E+01 0.5211546E+01 0.5933050E-01 0.2441665E+00 -0.3292936E+00 -0.8512707E-01
145 0.452980 -0.474171 0.466022 0.1883335E+00 0.5185064E+00 0.1402697E+01 0.8223785E+01 0.2379578E-02 0.2640879E+00 -0.3985493E+00 -0.1344613E+00
148 1.675534 0.525111 -1.784183 0.4277172E-01 0.1790851E+00 0.7496599E-01 0.2012865E+01 0.1093957E-01 0.4486729E-01 -0.4496329E-01 -0.9600066E-04
149 1.726587 0.591498 2.829849 0.1594808E+00 0.6663547E+00 0.1423706E+01 0.4850150E+01 0.3311666E-01 0.2457225E+00 -0.3248562E+00 -0.7913378E-01
151 1.907023 -2.736153 -0.535019 0.1030768E+00 0.4285695E+00 0.5516414E+00 0.3643570E+01 0.1355851E-01 0.1364917E+00 -0.1658410E+00 -0.2934933E-01
152 1.767611 1.689079 -0.539837 0.4273012E-01 0.1799138E+00 0.7529957E-01 0.2000348E+01 0.1171088E-01 0.4498107E-01 -0.4498367E-01 -0.2605836E-05
156 1.792844 -1.680385 0.540771 0.4071036E-01 0.1698789E+00 0.6656738E-01 0.1954259E+01 0.2052487E-01 0.4214595E-01 -0.4182218E-01 0.3237703E-03
157 1.867397 2.737986 0.545562 0.1083058E+00 0.4497924E+00 0.6140432E+00 0.3770111E+01 0.1258311E-01 0.1456224E+00 -0.1787966E+00 -0.3317426E-01
158 2.036108 2.947113 -0.827989 0.1126613E+00 0.4364539E+00 0.6242132E+00 0.4149215E+01 0.2204347E-01 0.1481982E+00 -0.1872829E+00 -0.3908472E-01
159 1.922194 -0.869613 3.036317 0.1465889E+00 0.5673841E+00 0.1111910E+01 0.4949614E+01 0.6234592E-01 0.2115779E+00 -0.2813097E+00 -0.6973183E-01
160 1.747143 -0.584765 -2.822269 0.1540574E+00 0.6446099E+00 0.1320043E+01 0.4732823E+01 0.3000028E-01 0.2345527E+00 -0.3079529E+00 -0.7340019E-01
161 1.663470 -0.517284 1.784573 0.4324811E-01 0.1807292E+00 0.7705718E-01 0.2031718E+01 0.2126495E-01 0.4542115E-01 -0.4565999E-01 -0.2388451E-03
162 2.907350 -0.002921 -0.002793 0.5277544E-02 0.2117237E-01 0.6211798E-03 0.5206711E+00 0.2917171E+01 0.3988054E-02 -0.2683017E-02 0.1305037E-02
163 2.737091 -0.548737 -1.877602 0.1174045E+00 0.4865973E+00 0.7308364E+00 0.3986438E+01 0.9380968E-02 0.1619241E+00 -0.2021989E+00 -0.4027480E-01
164 2.933998 -0.815380 2.066375 0.1038544E+00 0.4039149E+00 0.5251232E+00 0.3914695E+01 0.1478214E-01 0.1332026E+00 -0.1654265E+00 -0.3222391E-01
165 2.714403 0.553061 1.874930 0.1124359E+00 0.4634488E+00 0.6608566E+00 0.3894511E+01 0.1153140E-01 0.1524459E+00 -0.1890296E+00 -0.3658370E-01
166 3.089840 -0.069406 -3.298678 0.2432320E+00 0.8675388E+00 0.3133532E+01 0.7528214E+01 0.3642942E-02 0.4167155E+00 -0.6165464E+00 -0.1998309E+00
167 3.069634 0.084325 3.301257 0.2421329E+00 0.8661132E+00 0.3109511E+01 0.7483904E+01 0.2565513E-02 0.4144317E+00 -0.6123351E+00 -0.1979034E+00
168 2.934081 0.828533 -2.066619 0.1130733E+00 0.4389523E+00 0.6308283E+00 0.4150776E+01 0.2498524E-01 0.1490751E+00 -0.1884121E+00 -0.3933701E-01
169 3.336329 -3.084722 -0.048520 0.2429249E+00 0.8650235E+00 0.3121422E+01 0.7534224E+01 0.7042262E-03 0.4157239E+00 -0.6151920E+00 -0.1994681E+00
170 3.062958 -1.929636 0.884485 0.1606646E+00 0.6246322E+00 0.1362898E+01 0.5238285E+01 0.7326011E-01 0.2404388E+00 -0.3247195E+00 -0.8428070E-01
171 3.026015 1.942526 -0.883691 0.1508815E+00 0.5861548E+00 0.1187698E+01 0.5027217E+01 0.6516621E-01 0.2204728E+00 -0.2944068E+00 -0.7393407E-01
172 3.284426 3.103566 0.052290 0.2424981E+00 0.8652574E+00 0.3113249E+01 0.7510148E+01 0.1960872E-02 0.4149684E+00 -0.6136224E+00 -0.1986540E+00
173 -1.801034 1.662111 0.510366 0.5237471E-01 0.2128041E+00 0.1136693E+00 0.2374120E+01 0.3335557E-01 0.5651827E-01 -0.5983553E-01 -0.3317256E-02
174 -2.944909 -0.873566 -2.091874 0.1204447E+00 0.4623743E+00 0.7191177E+00 0.4377898E+01 0.2890613E-01 0.1614052E+00 -0.2072168E+00 -0.4581163E-01
175 -2.738056 0.492028 -1.892025 0.8540911E-01 0.3508265E+00 0.3613117E+00 0.3253577E+01 0.1593941E-01 0.1060311E+00 -0.1243556E+00 -0.1832451E-01
176 -2.058743 -2.946298 -0.831661 0.1092170E+00 0.4211840E+00 0.5817930E+00 0.4082803E+01 0.2116824E-01 0.1418478E+00 -0.1783996E+00 -0.3655180E-01
177 -0.819605 -2.098320 -2.962277 0.9831730E-01 0.3833896E+00 0.4658410E+00 0.3764345E+01 0.1385068E-01 0.1240320E+00 -0.1522167E+00 -0.2818464E-01
178 0.032253 3.327643 3.092593 0.2425012E+00 0.8626558E+00 0.3109163E+01 0.7532954E+01 0.1845792E-02 0.4145404E+00 -0.6134169E+00 -0.1988765E+00
179 -0.085412 3.267760 -3.089637 0.2534536E+00 0.9308431E+00 0.3494933E+01 0.7514514E+01 0.1971609E-02 0.4465919E+00 -0.6604730E+00 -0.2138811E+00
180 0.450529 0.466254 -0.479650 0.1864611E+00 0.5158241E+00 0.1382337E+01 0.8130026E+01 0.2916382E-02 0.2607067E+00 -0.3924573E+00 -0.1317506E+00
181 1.919583 0.868705 -3.038824 0.1360069E+00 0.5313782E+00 0.9508020E+00 0.4664563E+01 0.5560152E-01 0.1918400E+00 -0.2508354E+00 -0.5899545E-01
182 2.846273 -1.749611 -0.573329 0.1480451E+00 0.6187527E+00 0.1213340E+01 0.4614090E+01 0.2626247E-01 0.2220830E+00 -0.2894778E+00 -0.6739481E-01
183 -3.891251 4.128998 -0.899030 0.3269082E+00 -0.1777199E+01 0.6280255E+01 -0.6015244E+01 0.1737694E-02 0.1492288E+00 -0.7427575E+00 -0.5935287E+00
184 -1.922681 0.858571 3.059427 0.1567335E+00 0.6055484E+00 0.1282926E+01 0.5184822E+01 0.7216755E-01 0.2317439E+00 -0.3121007E+00 -0.8035682E-01
185 2.813814 1.756713 0.571060 0.1504701E+00 0.6266268E+00 0.1250704E+01 0.4681171E+01 0.2746306E-01 0.2266606E+00 -0.2966645E+00 -0.7000389E-01

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
60 2.314181 0.001250 -0.012389 0.4533553E-02 0.1844283E-01 0.1608772E-03 0.4639988E+00 -0.3273090E+00 0.3430365E-02 -0.2250023E-02 0.1180342E-02
75 -1.102413 -1.113745 1.151056 0.5099094E-02 0.1960892E-01 0.1393475E-03 0.5308615E+00 -0.1082006E+00 0.3701887E-02 -0.2501545E-02 0.1200342E-02
86 -2.331668 -0.035652 -0.047552 0.4811335E-02 0.2003917E-01 0.1906896E-03 0.4715300E+00 -0.3953167E+00 0.3733573E-02 -0.2457354E-02 0.1276220E-02
91 -1.159882 1.065016 -1.123012 0.5313510E-02 0.2110179E-01 0.1604975E-03 0.5283597E+00 -0.2103888E+00 0.3981520E-02 -0.2687594E-02 0.1293927E-02
95 1.121883 -1.128536 -1.106175 0.4994311E-02 0.1931987E-01 0.1357825E-03 0.5204769E+00 -0.7486468E-02 0.3638960E-02 -0.2447952E-02 0.1191008E-02
106 -0.005491 -0.013545 -2.331499 0.4775525E-02 0.1958842E-01 0.1876251E-03 0.4764116E+00 -0.3086470E+00 0.3653576E-02 -0.2410047E-02 0.1243529E-02
107 -0.044276 0.007002 2.323157 0.4450186E-02 0.1801040E-01 0.1511363E-03 0.4606666E+00 -0.3055111E+00 0.3347433E-02 -0.2192266E-02 0.1155167E-02
108 0.020021 2.310503 0.018104 0.4778002E-02 0.1969144E-01 0.1838094E-03 0.4743290E+00 -0.3240070E+00 0.3671082E-02 -0.2419305E-02 0.1251777E-02
115 1.085930 1.123559 1.110383 0.4934034E-02 0.1906786E-01 0.1327859E-03 0.5167909E+00 -0.7319975E-01 0.3588564E-02 -0.2410163E-02 0.1178401E-02
121 0.011678 -2.341167 -0.015851 0.4556062E-02 0.1852966E-01 0.1676365E-03 0.4656522E+00 -0.3224537E+00 0.3447792E-02 -0.2263170E-02 0.1184623E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 138 1 13 2.405508 2.407442 27
2 113 1 24 2.049210 2.049655 28
3 112 1 26 1.887943 1.888575 26
4 105 1 33 1.999517 2.000449 27
5 137 1 39 1.887629 1.888375 25
6 130 1 41 1.712643 1.712658 22
7 122 2 14 2.410118 2.411776 30
8 125 2 21 2.021820 2.022286 24
9 131 2 28 1.859425 1.859986 25
10 177 2 36 2.070506 2.071318 26
11 110 2 37 1.890166 1.890962 28
12 129 2 42 1.713193 1.713206 21
13 134 3 15 2.356465 2.358222 27
14 114 3 23 1.989218 1.989621 27
15 80 3 25 1.942061 1.942614 27
16 139 3 34 1.954275 1.954916 25
17 142 3 40 1.893953 1.894586 26
18 179 3 43 1.723021 1.723028 22
19 116 4 16 2.439584 2.441167 32
20 136 4 22 2.034734 2.035194 25
21 141 4 27 1.873074 1.873674 25
22 119 4 35 2.032871 2.033669 28
23 133 4 38 1.877689 1.878266 23
24 178 4 44 1.712919 1.712934 23
25 156 5 13 2.433943 2.435660 31
26 182 5 18 1.892037 1.892661 25
27 151 5 28 2.038612 2.039080 26
28 170 5 29 1.872208 1.872930 25
29 132 5 39 2.015126 2.015987 25
30 169 5 45 1.712244 1.712256 21
31 152 6 15 2.412846 2.414456 32
32 185 6 20 1.886357 1.886992 25
33 157 6 27 2.018971 2.019446 29
34 171 6 31 1.897716 1.898477 24
35 158 6 40 2.016370 2.017271 28
36 172 6 46 1.712941 1.712954 23
37 173 7 16 2.326678 2.328087 27
38 73 7 19 1.821290 1.821963 24
39 99 7 25 1.941124 1.941938 26
40 74 7 32 1.840154 1.841313 25
41 66 7 38 2.044433 2.045390 29
42 76 7 47 1.868566 1.870167 26
43 98 8 14 2.390119 2.391894 30
44 78 8 17 1.880227 1.880843 27
45 96 8 26 2.004584 2.005220 27
46 77 8 30 1.912173 1.913016 27
47 176 8 37 2.029911 2.030706 24
48 57 8 48 1.713082 1.713095 23
49 64 9 14 2.386504 2.388404 30
50 175 9 19 2.115601 2.116093 26
51 90 9 23 1.894318 1.894904 27
52 174 9 30 1.990452 1.991351 25
53 84 9 36 1.855376 1.855993 25
54 70 9 49 1.712892 1.712908 22
55 92 10 16 2.408857 2.410464 32
56 87 10 17 2.015483 2.016086 28
57 88 10 24 1.851002 1.851556 24
58 69 10 32 2.102977 2.103434 30
59 184 10 35 1.882379 1.883203 25
60 68 10 50 1.713234 1.713250 26
61 161 11 13 2.408372 2.410320 32
62 165 11 20 2.004977 2.005602 31
63 149 11 22 1.863114 1.863698 27
64 164 11 29 2.049129 2.049920 29
65 159 11 33 1.909420 1.910252 28
66 167 11 51 1.713479 1.713492 24
67 148 12 15 2.414098 2.415618 27
68 163 12 18 1.986575 1.987110 26
69 160 12 21 1.877027 1.877648 26
70 168 12 31 2.015356 2.016255 27
71 181 12 34 1.938423 1.939283 24
72 166 12 52 1.711810 1.711825 23
73 145 13 53 1.692781 1.692785 23
74 123 14 53 1.696136 1.696139 23
75 180 15 53 1.696803 1.696806 23
76 124 16 53 1.707817 1.707832 23
77 71 17 19 3.222543 3.236209 35
78 162 18 20 3.269973 3.278962 35
79 83 21 23 3.258772 3.268088 35
80 101 25 27 3.245595 3.258782 35
81 111 26 28 3.281035 3.291596 35
82 183 47 54 0.983642 0.983915 21

Timing

Factor
Cpu 265941.16
System 795.75
Elapsed 267939.91


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