GENERAL INFO

Title: /AsTaW As01Ta04W08O40-1H-iso-227280
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114851
Program: ADF 2019
Author: Buils, Jordi
Formula: HAsO40Ta4W8
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: -6
Multiplicity: 1

Solvation input

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

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.76
System 0.04
Elapsed 2.72

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.49
System 0.07
Elapsed 2.14

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.69
System 0.09
Elapsed 3.17

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.99
System 0.06
Elapsed 1.36

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.66
System 0.11
Elapsed 3.18

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -400.8673 eV
Kinetic Energy 429.7797 eV
Coulomb (Steric+OrbInt) Energy -44.1117 eV
XC Energy -421.0438 eV
Solvation -42.6536 eV
Total Bonding Energy -478.8967 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000064411
Orthogonalized Fragments: 0.00045910441165
SCF: 0.00032854472896

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
-13.57385423 5.14842714 -1.55475776 14.60044836

Quadrupole moment

XX YY ZZ XY XZ YZ
11.97464279 -9.37535465 25.84146595 2.82519805 -25.36228358 -14.79984085

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.933583 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.767 41.993 236.877 328.637
Internal Energy (kcal.mol-1): 0.889 0.889 129.264 131.042
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 227.649 233.610
G (kJ.mol-1 // kcal.mol-1) -46065.7 // -11010

QTAIM

Geometry in the CP search

Atom x y z
W 0.120662 -2.556479 2.555234
W -0.064374 -2.572376 -2.564917
W 0.149065 2.559976 -2.581934
W 2.579413 2.559792 -0.108083
W -2.553185 -2.532008 -0.110530
W -2.537717 -0.098621 -2.572518
W -2.566780 0.134928 2.582863
W 2.568899 -0.101612 2.561067
Ta -0.102389 2.601528 2.591158
Ta 2.611641 -2.596461 0.094884
Ta -2.508553 2.548162 0.131182
Ta 2.624814 0.079449 -2.587352
O 0.974404 -0.961605 0.984663
O -0.964451 -0.970797 -0.987388
O 0.994003 0.985870 -0.981742
O -1.008720 1.012303 0.958216
O -3.002491 -1.141364 1.136865
O 3.102769 -1.234578 -1.219464
O -3.001461 1.130146 -1.172874
O 3.056754 1.158017 1.160596
O 1.133918 -1.215143 -3.082341
O 1.192774 1.131658 3.017135
O -1.151680 1.158255 -3.042916
O -1.161497 -1.139370 2.973305
O -1.123563 2.988842 -1.172414
O -1.169404 -3.009269 1.152627
O 1.204746 3.025873 1.133246
O 1.126478 -3.089924 -1.202317
O 3.433142 -1.511135 1.579273
O -3.424173 -1.500507 -1.520507
O 3.452400 1.563560 -1.502718
O -3.461417 1.480568 1.542130
O 1.495066 -1.510136 3.438645
O 1.487375 1.556956 -3.460859
O -1.566131 1.484903 3.470072
O -1.533956 -1.520398 -3.410485
O -1.542474 -3.398653 -1.513320
O -1.567411 3.484894 1.531246
O 1.458434 -3.452271 1.570264
O 1.527994 3.436490 -1.526625
O -0.256384 -3.722212 3.791023
O 0.164012 -3.797076 -3.782081
O -0.210307 3.793598 -3.754765
O 0.243687 3.815531 3.842721
O 3.819686 -3.877736 -0.157861
O 3.776686 3.781705 0.212007
O -3.869934 3.859083 -0.251007
O -3.772609 -3.730161 0.210183
O -3.753312 0.217839 -3.774942
O -3.776524 -0.262616 3.768663
O 3.760742 0.215347 3.789733
O 3.838007 -0.185161 -3.861825
As 0.002863 0.021849 0.001418
H -4.399434 3.814547 -1.070333

Total CPs

Type CP Number
3,-3 54
3,+1 37
3,-1 80
3,+3 11

CP type: (3,-3) Atom

CP # x y z rho
1 0.120662 -2.556479 2.555234 0.4361414E+07
2 -0.064374 -2.572376 -2.564917 0.4361414E+07
3 0.149065 2.559976 -2.581934 0.4361414E+07
4 2.579413 2.559792 -0.108083 0.4361414E+07
5 -2.553185 -2.532008 -0.110530 0.4361414E+07
6 -2.537717 -0.098621 -2.572518 0.4361414E+07
7 -2.566780 0.134928 2.582863 0.4361414E+07
8 2.568899 -0.101612 2.561067 0.4361414E+07
9 -0.102389 2.601528 2.591158 0.3882646E+07
10 2.611641 -2.596461 0.094884 0.3882646E+07
11 -2.508553 2.548162 0.131182 0.3882646E+07
12 2.624814 0.079449 -2.587352 0.3882646E+07
13 0.974404 -0.961605 0.984663 0.3190293E+03
14 -0.964451 -0.970797 -0.987388 0.3190307E+03
15 0.994003 0.985870 -0.981742 0.3190294E+03
16 -1.008720 1.012303 0.958216 0.3189742E+03
17 -3.002491 -1.141364 1.136865 0.3188674E+03
18 3.102769 -1.234578 -1.219464 0.3188216E+03
19 -3.001461 1.130146 -1.172874 0.3188882E+03
20 3.056754 1.158017 1.160596 0.3188475E+03
21 1.133918 -1.215143 -3.082341 0.3188634E+03
22 1.192774 1.131658 3.017135 0.3188620E+03
23 -1.151680 1.158255 -3.042916 0.3188538E+03
24 -1.161497 -1.139370 2.973305 0.3188629E+03
25 -1.123563 2.988842 -1.172414 0.3188680E+03
26 -1.169404 -3.009269 1.152627 0.3188574E+03
27 1.204746 3.025873 1.133246 0.3188553E+03
28 1.126478 -3.089924 -1.202317 0.3188636E+03
29 3.433142 -1.511135 1.579273 0.3189197E+03
30 -3.424173 -1.500507 -1.520507 0.3189418E+03
31 3.452400 1.563560 -1.502718 0.3189200E+03
32 -3.461417 1.480568 1.542130 0.3189347E+03
33 1.495066 -1.510136 3.438645 0.3189332E+03
34 1.487375 1.556956 -3.460859 0.3189464E+03
35 -1.566131 1.484903 3.470072 0.3189255E+03
36 -1.533956 -1.520398 -3.410485 0.3189490E+03
37 -1.542474 -3.398653 -1.513320 0.3189469E+03
38 -1.567411 3.484894 1.531246 0.3189160E+03
39 1.458434 -3.452271 1.570264 0.3189448E+03
40 1.527994 3.436490 -1.526625 0.3189314E+03
41 -0.256384 -3.722212 3.791023 0.3193061E+03
42 0.164012 -3.797076 -3.782081 0.3192961E+03
43 -0.210307 3.793598 -3.754765 0.3193078E+03
44 0.243687 3.815531 3.842721 0.3191671E+03
45 3.819686 -3.877736 -0.157861 0.3191599E+03
46 3.776686 3.781705 0.212007 0.3193037E+03
47 -3.869934 3.859083 -0.251007 0.3186262E+03
48 -3.772609 -3.730161 0.210183 0.3193112E+03
49 -3.753312 0.217839 -3.774942 0.3193130E+03
50 -3.776524 -0.262616 3.768663 0.3193036E+03
51 3.760742 0.215347 3.789733 0.3193012E+03
52 3.838007 -0.185161 -3.861825 0.3191593E+03
53 0.002863 0.021849 0.001418 0.4276083E+05
54 -4.399434 3.814547 -1.070333 0.4611851E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -2.202797 1.177087 1.291626 0.2919335E-01 0.1147898E+00 0.1954647E-01 0.1661562E+01 -0.9352810E+01 0.2707873E-01 -0.2546001E-01 0.1618720E-02
57 -0.513205 1.657300 -0.554573 0.9377417E-02 0.3637838E-01 0.1075065E-02 0.7899055E+00 -0.1467138E+01 0.7260375E-02 -0.5426155E-02 0.1834220E-02
61 -1.993892 -1.981266 -1.992286 0.1252487E-01 0.5987337E-01 0.1881274E-02 0.7774421E+00 -0.1046030E+01 0.1191840E-01 -0.8868454E-02 0.3049944E-02
63 -0.523579 0.553256 -1.682960 0.8533656E-02 0.3293839E-01 0.8681359E-03 0.7455374E+00 -0.1448572E+01 0.6512931E-02 -0.4791265E-02 0.1721666E-02
65 -1.735374 1.736418 -1.770206 0.1230000E-01 0.6059855E-01 0.2437829E-02 0.7452910E+00 -0.1246095E+01 0.1198157E-01 -0.8813509E-02 0.3168064E-02
70 -2.917414 -0.169098 -0.179632 0.5744008E-02 0.2370789E-01 0.6335687E-03 0.5354826E+00 -0.2815928E+01 0.4480279E-02 -0.3033587E-02 0.1446692E-02
72 -2.915086 0.189406 0.180825 0.5709937E-02 0.2322406E-01 0.5797885E-03 0.5412450E+00 -0.2326425E+01 0.4394422E-02 -0.2982830E-02 0.1411592E-02
74 -1.655415 0.525963 -0.556578 0.9171116E-02 0.3568531E-01 0.1012122E-02 0.7759387E+00 -0.1441698E+01 0.7101285E-02 -0.5281243E-02 0.1820042E-02
76 -2.170162 -1.195512 -1.254722 0.2821341E-01 0.1143827E+00 0.1904130E-01 0.1575235E+01 -0.7326889E+01 0.2657127E-01 -0.2454686E-01 0.2024407E-02
82 -1.664878 -0.511413 0.522232 0.8838834E-02 0.3432981E-01 0.9537481E-03 0.7584612E+00 -0.1462042E+01 0.6806545E-02 -0.5030637E-02 0.1775908E-02
84 -0.560315 -0.495625 1.641355 0.8867943E-02 0.3447710E-01 0.9769086E-03 0.7593709E+00 -0.1480600E+01 0.6837054E-02 -0.5054834E-02 0.1782221E-02
86 1.689986 0.549811 0.542121 0.8454349E-02 0.3263480E-01 0.8491321E-03 0.7408536E+00 -0.1444547E+01 0.6446535E-02 -0.4734368E-02 0.1712167E-02
87 -1.098316 -1.350872 -2.174572 0.2837038E-01 0.1139791E+00 0.1829659E-01 0.1595499E+01 -0.4966871E+01 0.2657375E-01 -0.2465272E-01 0.1921029E-02
88 -0.183098 0.199227 2.915438 0.5390887E-02 0.2174869E-01 0.5104722E-03 0.5251465E+00 -0.2322349E+01 0.4100668E-02 -0.2764162E-02 0.1336506E-02
89 -1.104430 -2.162060 -1.352786 0.2837529E-01 0.1139201E+00 0.1829226E-01 0.1596785E+01 -0.4993611E+01 0.2656610E-01 -0.2465217E-01 0.1913928E-02
91 -0.153727 2.909665 0.181420 0.5468414E-02 0.2145883E-01 0.5147428E-03 0.5450582E+00 -0.2767210E+01 0.4063818E-02 -0.2762928E-02 0.1300889E-02
100 -1.754868 -1.744514 1.734052 0.1253184E-01 0.6305272E-01 0.2639107E-02 0.7389257E+00 -0.1246230E+01 0.1245009E-01 -0.9137000E-02 0.3313090E-02
101 -0.536271 -1.658332 0.538644 0.8575951E-02 0.3330716E-01 0.8839090E-03 0.7433830E+00 -0.1443905E+01 0.6582860E-02 -0.4838929E-02 0.1743931E-02
106 -1.063362 1.438486 2.185892 0.2520046E-01 0.9592229E-01 0.1129966E-01 0.1556113E+01 -0.2552891E+01 0.2220646E-01 -0.2043235E-01 0.1774110E-02
108 2.192607 1.018375 -1.450114 0.2600611E-01 0.1007323E+00 0.1224137E-01 0.1561601E+01 -0.2441076E+01 0.2334303E-01 -0.2150299E-01 0.1840040E-02
110 0.570802 -0.523597 -1.705399 0.7968925E-02 0.3033401E-01 0.7331007E-03 0.7222424E+00 -0.1443924E+01 0.5968523E-02 -0.4353543E-02 0.1614980E-02
112 1.448956 -2.176523 1.012747 0.2470574E-01 0.9412495E-01 0.1022619E-01 0.1534281E+01 -0.2211843E+01 0.2170475E-01 -0.1987825E-01 0.1826492E-02
116 0.185723 2.915366 -0.167898 0.5474413E-02 0.2234458E-01 0.5605297E-03 0.5244093E+00 -0.2845599E+01 0.4212334E-02 -0.2838523E-02 0.1373810E-02
118 0.187913 0.161678 -2.981536 0.5143385E-02 0.2066319E-01 0.4579308E-03 0.5110901E+00 -0.2262120E+01 0.3883897E-02 -0.2601996E-02 0.1281901E-02
121 0.135696 -0.130137 2.902973 0.5466293E-02 0.2219703E-01 0.5867424E-03 0.5265907E+00 -0.4568744E+01 0.4186536E-02 -0.2823815E-02 0.1362721E-02
125 0.565271 -1.700279 -0.524377 0.7864886E-02 0.2987735E-01 0.7102239E-03 0.7173951E+00 -0.1442243E+01 0.5872636E-02 -0.4275935E-02 0.1596702E-02
127 0.502364 0.591018 1.660001 0.8545108E-02 0.3251943E-01 0.8745094E-03 0.7568321E+00 -0.1487838E+01 0.6445394E-02 -0.4760931E-02 0.1684463E-02
128 0.525563 1.681679 0.554597 0.8645077E-02 0.3281496E-01 0.8909586E-03 0.7646970E+00 -0.1488767E+01 0.6514723E-02 -0.4825705E-02 0.1689017E-02
130 0.173062 -2.968806 0.164284 0.5186938E-02 0.2088863E-01 0.4706273E-03 0.5127294E+00 -0.2301403E+01 0.3927698E-02 -0.2633237E-02 0.1294460E-02
134 1.714149 -0.567491 -0.563600 0.7528223E-02 0.2771757E-01 0.6147419E-03 0.7189172E+00 -0.1448973E+01 0.5449871E-02 -0.3970350E-02 0.1479521E-02
140 1.778714 -1.806321 -1.794843 0.1133262E-01 0.5324386E-01 0.1896918E-02 0.7399923E+00 -0.1261485E+01 0.1051565E-01 -0.7720326E-02 0.2795320E-02
144 1.780442 1.755303 1.752709 0.1195433E-01 0.5861793E-01 0.2282154E-02 0.7347248E+00 -0.1249676E+01 0.1156416E-01 -0.8473831E-02 0.3090325E-02
151 1.274066 -1.164342 2.185675 0.2810464E-01 0.1142163E+00 0.1884253E-01 0.1567407E+01 -0.6824209E+01 0.2649536E-01 -0.2443665E-01 0.2058713E-02
152 1.278247 2.186355 -1.201475 0.2819782E-01 0.1149864E+00 0.1925882E-01 0.1565523E+01 -0.7788943E+01 0.2666497E-01 -0.2458335E-01 0.2081623E-02
154 1.467469 1.010233 -2.190610 0.2527319E-01 0.9685255E-01 0.1094169E-01 0.1548587E+01 -0.2256185E+01 0.2239145E-01 -0.2056976E-01 0.1821689E-02
171 2.170775 -1.449376 1.020797 0.2546794E-01 0.9817888E-01 0.1154088E-01 0.1547337E+01 -0.2400961E+01 0.2269297E-01 -0.2084122E-01 0.1851749E-02
175 -1.033816 2.209619 1.454168 0.2638662E-01 0.1001316E+00 0.1148828E-01 0.1609466E+01 -0.2171644E+01 0.2340353E-01 -0.2177417E-01 0.1629367E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 -4.278688 3.822435 -0.886003 0.3350886E+00 -0.1755663E+01 0.6371282E+01 -0.6345095E+01 0.2095992E-02 0.1715498E+00 -0.7820153E+00 -0.6104655E+00
59 -1.796725 0.571865 -2.805876 0.1438833E+00 0.6022627E+00 0.1155030E+01 0.4520409E+01 0.1457516E-01 0.2138135E+00 -0.2770614E+00 -0.6324784E-01
60 -2.998020 -1.972416 -0.859780 0.1398012E+00 0.5492932E+00 0.1022661E+01 0.4724187E+01 0.4304185E-01 0.1996724E+00 -0.2620214E+00 -0.6234907E-01
62 -2.999608 1.972993 0.878041 0.1202139E+00 0.4842883E+00 0.7703968E+00 0.4166455E+01 0.1850764E-01 0.1647883E+00 -0.2085045E+00 -0.4371621E-01
64 -2.775654 -1.787672 0.554952 0.1469123E+00 0.6171545E+00 0.1212052E+01 0.4567195E+01 0.1196506E-01 0.2203035E+00 -0.2863183E+00 -0.6601482E-01
66 -2.990474 -0.842749 -2.002613 0.1358246E+00 0.5305755E+00 0.9563516E+00 0.4661191E+01 0.3436376E-01 0.1914757E+00 -0.2503074E+00 -0.5883179E-01
67 -3.237359 3.227101 -0.098871 0.1461686E+00 0.5885883E+00 0.1198616E+01 0.4748522E+01 0.1125935E+00 0.2145533E+00 -0.2819594E+00 -0.6740616E-01
68 -0.485327 0.499044 0.460293 0.1814040E+00 0.4878047E+00 0.1267656E+01 0.8211932E+01 0.8199793E-02 0.2482099E+00 -0.3744687E+00 -0.1262587E+00
69 -2.771640 0.554846 -1.823101 0.1493455E+00 0.6113847E+00 0.1231749E+01 0.4738259E+01 0.1562090E-01 0.2226016E+00 -0.2923570E+00 -0.6975542E-01
71 -2.918968 -0.012854 -0.022907 0.5779003E-02 0.2302605E-01 0.7395677E-03 0.5569488E+00 0.2611573E+01 0.4372022E-02 -0.2987532E-02 0.1384490E-02
73 -3.220905 -0.079369 3.224016 0.2422771E+00 0.8825809E+00 0.3153825E+01 0.7351558E+01 0.9387234E-03 0.4174445E+00 -0.6142438E+00 -0.1967993E+00
75 -3.029655 0.851044 2.018548 0.1511207E+00 0.5900976E+00 0.1204843E+01 0.5006828E+01 0.3813722E-01 0.2214545E+00 -0.2953846E+00 -0.7393008E-01
77 -3.212492 -3.179766 0.062027 0.2425966E+00 0.8878037E+00 0.3174125E+01 0.7324380E+01 0.2511177E-02 0.4189094E+00 -0.6158679E+00 -0.1969585E+00
78 -2.758723 1.791856 -0.562041 0.1228838E+00 0.5335186E+00 0.8742014E+00 0.3923027E+01 0.1530638E-01 0.1761284E+00 -0.2188772E+00 -0.4274877E-01
79 -1.722110 1.745476 0.532578 0.5624834E-01 0.2454826E+00 0.1548948E+00 0.2317975E+01 0.1931507E-01 0.6462303E-01 -0.6787541E-01 -0.3252384E-02
85 -1.992079 -0.855721 -3.000649 0.1473512E+00 0.5818531E+00 0.1151853E+01 0.4868433E+01 0.4671438E-01 0.2150052E+00 -0.2845471E+00 -0.6954193E-01
90 -1.715194 -0.524580 -1.743671 0.4641453E-01 0.1886077E+00 0.8568343E-01 0.2190167E+01 0.1453991E-01 0.4864637E-01 -0.5014082E-01 -0.1494453E-02
92 -2.781863 -0.542160 1.812305 0.1276338E+00 0.5325528E+00 0.8893563E+00 0.4186586E+01 0.1166557E-01 0.1816579E+00 -0.2301776E+00 -0.4851969E-01
93 -1.815893 -0.543509 2.774122 0.1412990E+00 0.5915172E+00 0.1115051E+01 0.4465576E+01 0.1154308E-01 0.2086472E+00 -0.2694152E+00 -0.6076795E-01
97 -2.021850 0.855503 3.040454 0.1597329E+00 0.6218560E+00 0.1354722E+01 0.5210917E+01 0.3370044E-01 0.2386610E+00 -0.3218580E+00 -0.8319699E-01
98 1.769182 0.518073 -1.744899 0.3893703E-01 0.1666070E+00 0.6440747E-01 0.1850084E+01 0.1310927E-01 0.4061103E-01 -0.3957032E-01 0.1040712E-02
99 -1.722721 -1.714845 -0.538631 0.4683641E-01 0.1904007E+00 0.8755435E-01 0.2202507E+01 0.1380379E-01 0.4920674E-01 -0.5081330E-01 -0.1606561E-02
102 -1.997919 3.034076 0.877292 0.1475303E+00 0.5927742E+00 0.1191237E+01 0.4788423E+01 0.1087709E-01 0.2170646E+00 -0.2859357E+00 -0.6887106E-01
103 -0.544477 1.768592 1.734961 0.4011046E-01 0.1720021E+00 0.6913082E-01 0.1882964E+01 0.1397274E-01 0.4216177E-01 -0.4132300E-01 0.8387661E-03
104 -1.752753 0.565610 1.734326 0.4436148E-01 0.1809703E+00 0.7702439E-01 0.2116813E+01 0.1498835E-01 0.4612340E-01 -0.4700422E-01 -0.8808192E-03
105 -0.848054 -2.991295 -1.997483 0.1262423E+00 0.4964781E+00 0.8192429E+00 0.4409488E+01 0.2463096E-01 0.1739636E+00 -0.2238077E+00 -0.4984408E-01
107 -0.875147 2.002882 3.041260 0.1099526E+00 0.4529165E+00 0.6517927E+00 0.3839464E+01 0.3465327E-02 0.1479426E+00 -0.1826561E+00 -0.3471349E-01
109 -0.843361 -2.004882 -2.994362 0.1256534E+00 0.4941741E+00 0.8115148E+00 0.4395657E+01 0.2316617E-01 0.1728715E+00 -0.2221995E+00 -0.4932799E-01
111 -0.506196 -1.736244 -1.740962 0.4376119E-01 0.1765067E+00 0.7388328E-01 0.2121619E+01 0.1101362E-01 0.4502110E-01 -0.4591554E-01 -0.8944380E-03
113 -0.877291 3.060840 2.024670 0.1180451E+00 0.4859743E+00 0.7570587E+00 0.4027909E+01 0.5502660E-02 0.1625566E+00 -0.2036196E+00 -0.4106299E-01
114 -0.527326 2.773830 -1.829378 0.1386913E+00 0.5768844E+00 0.1063890E+01 0.4438878E+01 0.1147860E-01 0.2028440E+00 -0.2614670E+00 -0.5862293E-01
115 0.022003 2.917964 -0.000095 0.5507987E-02 0.2158989E-01 0.6403057E-03 0.5482993E+00 0.3126577E+01 0.4091553E-02 -0.2785634E-02 0.1305919E-02
119 -0.463858 -0.455633 -0.474199 0.1843221E+00 0.4990777E+00 0.1323911E+01 0.8242790E+01 0.1288971E-02 0.2545876E+00 -0.3844058E+00 -0.1298182E+00
120 0.048858 -0.040451 2.906443 0.5472127E-02 0.2176260E-01 0.6394877E-03 0.5380585E+00 0.4362428E+01 0.4114997E-02 -0.2789345E-02 0.1325652E-02
123 1.750297 1.736262 -0.534471 0.4615987E-01 0.1877967E+00 0.8468559E-01 0.2179547E+01 0.2282215E-01 0.4835410E-01 -0.4975903E-01 -0.1404931E-02
126 0.536007 -1.721599 1.733370 0.4645775E-01 0.1893525E+00 0.8625496E-01 0.2184938E+01 0.1617195E-01 0.4879722E-01 -0.5025632E-01 -0.1459104E-02
129 -0.542021 1.812799 -2.809797 0.1309359E+00 0.5426140E+00 0.9341468E+00 0.4287657E+01 0.1036116E-01 0.1873749E+00 -0.2390964E+00 -0.5172145E-01
131 -0.565312 -2.779964 1.807076 0.1336491E+00 0.5556015E+00 0.9804713E+00 0.4333045E+01 0.9882201E-02 0.1929105E+00 -0.2469206E+00 -0.5401013E-01
132 -0.082426 -3.186666 3.223336 0.2420974E+00 0.8859235E+00 0.3158767E+01 0.7314767E+01 0.4034309E-02 0.4176674E+00 -0.6138540E+00 -0.1961865E+00
133 -0.561282 -1.800256 2.761189 0.1341991E+00 0.5689391E+00 0.1006666E+01 0.4260527E+01 0.8250396E-02 0.1958224E+00 -0.2494100E+00 -0.5358760E-01
135 -0.044460 3.226918 -3.215949 0.2423729E+00 0.8874259E+00 0.3168737E+01 0.7316239E+01 0.4481545E-02 0.4184301E+00 -0.6150038E+00 -0.1965737E+00
136 0.083220 3.254910 3.264734 0.2199958E+00 0.8168611E+00 0.2596409E+01 0.6763252E+01 0.2139373E-02 0.3663367E+00 -0.5284582E+00 -0.1621215E+00
138 0.469859 -0.451307 0.477370 0.1868132E+00 0.5087938E+00 0.1366968E+01 0.8268323E+01 0.5005819E-02 0.2600853E+00 -0.3929721E+00 -0.1328868E+00
139 0.479506 0.488078 -0.471687 0.1867461E+00 0.5102539E+00 0.1370600E+01 0.8239723E+01 0.3830817E-02 0.2602236E+00 -0.3928837E+00 -0.1326601E+00
141 0.835173 -3.019769 2.017786 0.1650275E+00 0.6462514E+00 0.1463348E+01 0.5294263E+01 0.3709256E-01 0.2502679E+00 -0.3389730E+00 -0.8870509E-01
142 0.571822 -2.835459 -1.832810 0.1633347E+00 0.6737343E+00 0.1501366E+01 0.4991778E+01 0.9233328E-02 0.2524196E+00 -0.3364055E+00 -0.8398599E-01
143 0.583210 1.819408 2.805908 0.1170460E+00 0.5081596E+00 0.7910914E+00 0.3797877E+01 0.2277550E-01 0.1651069E+00 -0.2031739E+00 -0.3806703E-01
145 0.863672 2.012930 -3.035817 0.1642753E+00 0.6446208E+00 0.1450859E+01 0.5267395E+01 0.3751969E-01 0.2489148E+00 -0.3366744E+00 -0.8775962E-01
146 0.559947 1.736550 -1.744850 0.4619599E-01 0.1882364E+00 0.8497389E-01 0.2177292E+01 0.1911180E-01 0.4844964E-01 -0.4984017E-01 -0.1390535E-02
147 0.589368 2.815118 1.815720 0.1175893E+00 0.5066008E+00 0.7920748E+00 0.3839078E+01 0.2371992E-01 0.1654701E+00 -0.2042901E+00 -0.3881993E-01
148 0.881690 3.008299 -2.009180 0.1422935E+00 0.5548933E+00 0.1057495E+01 0.4816287E+01 0.4288139E-01 0.2038374E+00 -0.2689515E+00 -0.6511411E-01
149 0.575720 -1.843106 -2.827878 0.1630524E+00 0.6718215E+00 0.1493251E+01 0.4991577E+01 0.9234368E-02 0.2516973E+00 -0.3354392E+00 -0.8374191E-01
150 0.851341 -1.988062 3.007333 0.1439598E+00 0.5638821E+00 0.1088090E+01 0.4832369E+01 0.4667381E-01 0.2075173E+00 -0.2740641E+00 -0.6654676E-01
153 1.830573 0.555569 2.790886 0.1546024E+00 0.6466372E+00 0.1348961E+01 0.4745836E+01 0.5318463E-02 0.2356410E+00 -0.3096226E+00 -0.7398167E-01
155 1.753584 -1.739690 0.524900 0.3743281E-01 0.1591905E+00 0.5821952E-01 0.1813218E+01 0.1363446E-01 0.3855872E-01 -0.3731981E-01 0.1238915E-02
156 1.842457 2.794468 0.553511 0.1519470E+00 0.6366203E+00 0.1298225E+01 0.4683310E+01 0.6299063E-02 0.2303322E+00 -0.3015092E+00 -0.7117707E-01
157 2.015668 0.857935 -3.035289 0.1047575E+00 0.4365661E+00 0.5941925E+00 0.3674554E+01 0.6053561E-02 0.1396021E+00 -0.1700627E+00 -0.3046057E-01
158 1.823454 -2.846069 -0.591225 0.1087661E+00 0.4722905E+00 0.6750148E+00 0.3615982E+01 0.2603302E-01 0.1498732E+00 -0.1816737E+00 -0.3180054E-01
159 1.994137 -3.034753 0.872309 0.1046759E+00 0.4371322E+00 0.5941567E+00 0.3665035E+01 0.6741370E-02 0.1396097E+00 -0.1699364E+00 -0.3032669E-01
160 2.863054 -1.869105 -0.603079 0.1339235E+00 0.5703052E+00 0.1033983E+01 0.4235784E+01 0.2013739E-01 0.1957046E+00 -0.2488329E+00 -0.5312829E-01
161 2.010519 3.006624 -0.860856 0.1332355E+00 0.5183978E+00 0.9140589E+00 0.4620086E+01 0.3444123E-01 0.1861931E+00 -0.2427867E+00 -0.5659363E-01
162 3.012314 -0.852821 2.026293 0.1506042E+00 0.5980423E+00 0.1209856E+01 0.4912202E+01 0.3286017E-01 0.2220781E+00 -0.2946456E+00 -0.7256751E-01
163 2.869182 -0.618262 -1.856870 0.1336626E+00 0.5695375E+00 0.1030219E+01 0.4227731E+01 0.2017079E-01 0.1952501E+00 -0.2481157E+00 -0.5286568E-01
164 3.213181 0.068917 3.225395 0.2417221E+00 0.8829859E+00 0.3143865E+01 0.7320149E+01 0.6193381E-02 0.4164805E+00 -0.6122145E+00 -0.1957340E+00
165 3.049083 0.864003 -2.005552 0.1172276E+00 0.4786147E+00 0.7454167E+00 0.4042753E+01 0.6650949E-02 0.1603908E+00 -0.2011280E+00 -0.4073714E-01
166 2.811542 0.569233 1.813422 0.1380833E+00 0.5729067E+00 0.1049071E+01 0.4437087E+01 0.1116604E-01 0.2014027E+00 -0.2595786E+00 -0.5817599E-01
167 3.261902 -3.285945 -0.040517 0.2192238E+00 0.8112369E+00 0.2569781E+01 0.6770359E+01 0.3002589E-02 0.3640547E+00 -0.5253002E+00 -0.1612455E+00
168 2.816322 1.811693 0.567200 0.1366419E+00 0.5667511E+00 0.1024836E+01 0.4407519E+01 0.1000209E-01 0.1985404E+00 -0.2553931E+00 -0.5685267E-01
169 3.027525 2.017213 -0.851109 0.1505340E+00 0.5958502E+00 0.1204815E+01 0.4926447E+01 0.3327312E-01 0.2216177E+00 -0.2942729E+00 -0.7265516E-01
170 3.277779 -0.062248 -3.273149 0.2190008E+00 0.8121393E+00 0.2568352E+01 0.6751373E+01 0.3167154E-02 0.3638172E+00 -0.5245996E+00 -0.1607824E+00
172 -1.813294 -2.769226 0.562671 0.1423700E+00 0.5965251E+00 0.1131144E+01 0.4484171E+01 0.1260743E-01 0.2108759E+00 -0.2726205E+00 -0.6174460E-01
173 -2.003400 -2.975648 -0.856918 0.1464959E+00 0.5768192E+00 0.1134379E+01 0.4863502E+01 0.4607806E-01 0.2130266E+00 -0.2818484E+00 -0.6882180E-01
174 -1.768480 2.769266 -0.562805 0.1349457E+00 0.5742611E+00 0.1049768E+01 0.4260254E+01 0.1816330E-01 0.1976476E+00 -0.2517299E+00 -0.5408233E-01
176 0.058326 -3.234564 -3.223060 0.2412271E+00 0.8782628E+00 0.3121511E+01 0.7334415E+01 0.6168735E-03 0.4147748E+00 -0.6099839E+00 -0.1952091E+00
177 1.833681 -0.605023 -2.837673 0.1079965E+00 0.4684512E+00 0.6635900E+00 0.3602731E+01 0.2622211E-01 0.1483962E+00 -0.1796796E+00 -0.3128339E-01
178 1.735852 -0.521212 1.735928 0.4582664E-01 0.1864384E+00 0.8332051E-01 0.2169074E+01 0.2284165E-01 0.4792302E-01 -0.4923644E-01 -0.1313415E-02
179 3.032834 -2.014189 0.879595 0.1177603E+00 0.4813682E+00 0.7539621E+00 0.4050115E+01 0.5911663E-02 0.1614612E+00 -0.2025804E+00 -0.4111918E-01
180 3.226692 3.220472 0.064116 0.2420021E+00 0.8843353E+00 0.3153333E+01 0.7323094E+01 0.6041312E-02 0.4172255E+00 -0.6133672E+00 -0.1961417E+00
181 -3.195008 0.071668 -3.222523 0.2428633E+00 0.8894501E+00 0.3184453E+01 0.7324223E+01 0.2065929E-02 0.4196805E+00 -0.6169984E+00 -0.1973179E+00
182 1.988614 -0.848749 3.008144 0.1315702E+00 0.5107200E+00 0.8879648E+00 0.4592258E+01 0.3001246E-01 0.1828432E+00 -0.2380065E+00 -0.5516324E-01

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
58 -0.035081 0.057926 2.301142 0.4656783E-02 0.1886960E-01 0.1656077E-03 0.4742353E+00 -0.3279057E+00 0.3517792E-02 -0.2318185E-02 0.1199607E-02
80 -1.957660 -1.946437 -1.957762 0.1252180E-01 0.5963566E-01 0.1701705E-02 0.7802224E+00 -0.9465965E+00 0.1187799E-01 -0.8847061E-02 0.3030927E-02
81 -2.301306 -0.009318 -0.017546 0.4887570E-02 0.2007927E-01 0.1844316E-03 0.4830812E+00 -0.2797040E+00 0.3750708E-02 -0.2481599E-02 0.1269109E-02
83 -1.109019 -1.101003 1.093399 0.5221043E-02 0.2036293E-01 0.1513195E-03 0.5317428E+00 -0.1470221E+00 0.3844982E-02 -0.2599231E-02 0.1245751E-02
94 -1.089536 1.094109 -1.157619 0.5365141E-02 0.2068921E-01 0.1546052E-03 0.5476518E+00 -0.9061350E-01 0.3920305E-02 -0.2668308E-02 0.1251997E-02
95 0.043681 0.010847 -2.348956 0.4397737E-02 0.1773410E-01 0.1439688E-03 0.4586902E+00 -0.3325396E+00 0.3294619E-02 -0.2155713E-02 0.1138906E-02
96 0.027938 2.330077 0.004417 0.4770718E-02 0.1939716E-01 0.1778380E-03 0.4803021E+00 -0.2765122E+00 0.3621048E-02 -0.2392805E-02 0.1228243E-02
117 2.388926 -0.033578 -0.029139 0.4112430E-02 0.1627929E-01 0.1250673E-03 0.4468297E+00 -0.2267547E+00 0.3016300E-02 -0.1962779E-02 0.1053521E-02
122 0.032612 -2.328594 0.004279 0.4405718E-02 0.1778698E-01 0.1435079E-03 0.4587105E+00 -0.3266254E+00 0.3304459E-02 -0.2162172E-02 0.1142287E-02
124 1.148539 -1.124719 -1.117199 0.4692087E-02 0.1723281E-01 0.1091169E-03 0.5258564E+00 -0.1262738E+00 0.3249718E-02 -0.2191233E-02 0.1058485E-02
137 1.127533 1.123982 1.114020 0.5136075E-02 0.1951800E-01 0.1397848E-03 0.5397965E+00 -0.2256838E+00 0.3691989E-02 -0.2504479E-02 0.1187510E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 126 1 13 2.395661 2.397547 30
2 133 1 24 1.956250 1.956667 26
3 131 1 26 1.958722 1.959152 28
4 150 1 33 1.940164 1.940789 27
5 141 1 39 1.887390 1.887859 26
6 132 1 41 1.740193 1.740200 23
7 111 2 14 2.421527 2.423068 30
8 149 2 21 1.883007 1.883288 26
9 142 2 28 1.882197 1.882476 28
10 109 2 36 1.995323 1.995936 28
11 105 2 37 1.993331 1.993964 27
12 176 2 42 1.741706 1.741714 22
13 146 3 15 2.398404 2.400259 28
14 129 3 23 1.967045 1.967461 27
15 114 3 25 1.946858 1.947201 26
16 145 3 34 1.889347 1.889835 26
17 148 3 40 1.945096 1.945708 26
18 135 3 43 1.739685 1.739692 23
19 103 4 16 2.452258 2.453946 33
20 143 4 22 2.004849 2.005106 28
21 147 4 27 2.003541 2.003801 26
22 107 4 35 2.040069 2.040421 25
23 113 4 38 2.012471 2.012650 28
24 136 4 44 1.777634 1.777638 27
25 155 5 13 2.478912 2.480973 29
26 160 5 18 1.955363 1.955549 25
27 158 5 28 2.032718 2.032920 27
28 179 5 29 2.014003 2.014391 27
29 159 5 39 2.058894 2.059246 25
30 167 5 45 1.779022 1.779027 24
31 123 6 15 2.398758 2.400571 31
32 168 6 20 1.949968 1.950395 26
33 156 6 27 1.909932 1.910273 27
34 169 6 31 1.923432 1.924021 25
35 161 6 40 1.971381 1.971995 26
36 180 6 46 1.740399 1.740408 24
37 79 7 16 2.300510 2.302196 29
38 78 7 19 1.988539 1.988856 29
39 174 7 25 1.952373 1.952698 25
40 62 7 32 2.009597 2.010032 28
41 102 7 38 1.929610 1.930034 30
42 67 7 47 1.928197 1.929845 26
43 99 8 14 2.393811 2.395589 30
44 64 8 17 1.921396 1.921856 27
45 172 8 26 1.933441 1.933885 25
46 60 8 30 1.952088 1.952705 27
47 173 8 37 1.934020 1.934638 25
48 77 8 48 1.739375 1.739384 24
49 90 9 14 2.397601 2.399371 30
50 69 9 19 1.919357 1.919671 27
51 59 9 23 1.929277 1.929736 27
52 66 9 30 1.964132 1.964736 27
53 85 9 36 1.931625 1.932251 27
54 181 9 49 1.738862 1.738868 23
55 104 10 16 2.415950 2.417453 32
56 92 10 17 1.977290 1.977682 28
57 93 10 24 1.936775 1.937204 28
58 75 10 32 1.922043 1.922463 27
59 97 10 35 1.900229 1.900722 29
60 73 10 50 1.740013 1.740020 26
61 178 11 13 2.401469 2.403268 27
62 166 11 20 1.945761 1.946187 26
63 153 11 22 1.903333 1.903656 26
64 162 11 29 1.922911 1.923503 26
65 182 11 33 1.976664 1.977269 25
66 164 11 51 1.740854 1.740860 22
67 98 12 15 2.461530 2.463589 31
68 163 12 18 1.956073 1.956260 26
69 177 12 21 2.035620 2.035823 25
70 165 12 31 2.015915 2.016311 27
71 157 12 34 2.059080 2.059421 25
72 170 12 52 1.779364 1.779369 24
73 138 13 53 1.696421 1.696432 22
74 119 14 53 1.702580 1.702583 23
75 139 15 53 1.696555 1.696563 22
76 68 16 53 1.708731 1.708743 24
77 71 17 19 3.239545 3.244998 35
78 120 22 24 3.271404 3.279171 35
79 115 25 27 3.276960 3.283615 35
80 56 47 54 0.976549 0.976711 19

Timing

Factor
Cpu 295390.54
System 622.10
Elapsed 297681.59


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