GENERAL INFO

Title: /AsTaW As01Ta06W05O39-2H-iso-1466940
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114779
Program: ADF 2019
Author: Buils, Jordi
Formula: H2AsO39Ta6W5
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: -11
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 12.02

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.34
System 0.06
Elapsed 3.42

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.45
System 0.06
Elapsed 2.98

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.90
System 0.04
Elapsed 2.21

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.44
System 0.06
Elapsed 4.49

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -356.0455 eV
Kinetic Energy 417.5290 eV
Coulomb (Steric+OrbInt) Energy 45.4849 eV
XC Energy -440.1560 eV
Solvation -143.5618 eV
Total Bonding Energy -476.7493 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000060178
Orthogonalized Fragments: 0.00040119278443
SCF: 0.00030083010108

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
10.57773952 -0.89056423 17.76161843 20.69194934

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.05232126 26.00283154 -24.38893621 25.05121320 31.49926191 13.00110806

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.972382 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.549 41.810 239.273 330.632
Internal Energy (kcal.mol-1): 0.889 0.889 129.734 131.511
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 221.663 227.624
G (kJ.mol-1 // kcal.mol-1) -45859 // -10960.6

QTAIM

Geometry in the CP search

Atom x y z
W 0.082738 -2.561205 2.569904
W -0.122670 2.556915 2.579796
W 2.549424 2.579241 -0.122022
W -2.575119 0.122819 2.581948
W 2.564980 -0.141606 2.547224
As -0.086753 -0.058757 -0.053226
Ta 0.050510 2.488639 -2.625648
Ta 2.482544 -2.652288 -0.012865
Ta -2.585398 2.537282 0.031845
Ta -2.649611 -2.561847 -0.158858
Ta -2.683906 -0.211440 -2.768321
Ta 2.681216 0.083114 -2.596978
O 0.934015 -1.027916 0.952953
O -1.105617 -1.004614 -1.009872
O 0.948959 0.936361 -0.995762
O -1.001515 0.977193 0.995890
O -3.064020 -1.128730 1.265081
O 3.142051 -1.184328 -1.139405
O -3.138176 1.173632 -1.110085
O 2.993247 1.156687 1.194400
O 1.453848 -1.328959 -3.242785
O 1.119118 1.124714 2.999862
O -1.261161 1.193860 -3.146250
O -1.121574 -1.085090 3.063542
O -1.149869 3.116095 -1.160351
O -1.197941 -3.011563 1.304980
O 1.152303 3.012439 1.193078
O 1.200956 -3.208794 -1.235838
O 3.434382 -1.494221 1.623152
O -3.575061 -1.626372 -1.568402
O 3.513879 1.575598 -1.396406
O -3.448140 1.536501 1.682476
O 1.492056 -1.471242 3.479882
O 1.602100 1.508501 -3.457008
O -1.484924 1.524778 3.508440
O -2.011566 -1.433381 -3.950558
O -1.528322 -3.766200 -1.277361
O -1.466827 3.462534 1.637609
O 1.475454 -3.456803 1.643578
O 1.575564 3.453244 -1.454328
O -0.241529 -3.701264 3.881894
O 4.057949 -0.075325 -3.764082
O -0.164717 3.807166 -3.855354
O 0.285457 3.729765 3.836462
O 3.807733 -3.899695 -0.148180
O 3.746374 3.799428 0.316483
O -3.842746 3.845901 -0.162433
O -3.928518 -3.759083 0.298506
O -4.133062 0.406523 -3.707756
O -3.724303 -0.214229 3.881056
O 3.736602 0.254458 3.808770
H 1.203218 -1.985763 -2.524437
H -0.566730 -3.467776 -1.273739

Total CPs

Type CP Number
3,-3 53
3,+1 40
3,-1 80
3,+3 12

CP type: (3,-3) Atom

CP # x y z rho
1 0.082738 -2.561205 2.569904 0.4361415E+07
2 -0.122670 2.556915 2.579796 0.4361415E+07
3 2.549424 2.579241 -0.122022 0.4361415E+07
4 -2.575119 0.122819 2.581948 0.4361415E+07
5 2.564980 -0.141606 2.547224 0.4361415E+07
6 -0.086753 -0.058757 -0.053226 0.4276091E+05
7 0.050510 2.488639 -2.625648 0.3882647E+07
8 2.482544 -2.652288 -0.012865 0.3882647E+07
9 -2.585398 2.537282 0.031845 0.3882647E+07
10 -2.649611 -2.561847 -0.158858 0.3882647E+07
11 -2.683906 -0.211440 -2.768321 0.3882647E+07
12 2.681216 0.083114 -2.596978 0.3882647E+07
13 0.934015 -1.027916 0.952953 0.3190072E+03
14 -1.105617 -1.004614 -1.009872 0.3190874E+03
15 0.948959 0.936361 -0.995762 0.3190175E+03
16 -1.001515 0.977193 0.995890 0.3189933E+03
17 -3.064020 -1.128730 1.265081 0.3188635E+03
18 3.142051 -1.184328 -1.139405 0.3188006E+03
19 -3.138176 1.173632 -1.110085 0.3189189E+03
20 2.993247 1.156687 1.194400 0.3188537E+03
21 1.453848 -1.328959 -3.242785 0.3186397E+03
22 1.119118 1.124714 2.999862 0.3188724E+03
23 -1.261161 1.193860 -3.146250 0.3187956E+03
24 -1.121574 -1.085090 3.063542 0.3188620E+03
25 -1.149869 3.116095 -1.160351 0.3188033E+03
26 -1.197941 -3.011563 1.304980 0.3189074E+03
27 1.152303 3.012439 1.193078 0.3188512E+03
28 1.200956 -3.208794 -1.235838 0.3190083E+03
29 3.434382 -1.494221 1.623152 0.3189898E+03
30 -3.575061 -1.626372 -1.568402 0.3188312E+03
31 3.513879 1.575598 -1.396406 0.3189131E+03
32 -3.448140 1.536501 1.682476 0.3189243E+03
33 1.492056 -1.471242 3.479882 0.3189034E+03
34 1.602100 1.508501 -3.457008 0.3188360E+03
35 -1.484924 1.524778 3.508440 0.3189048E+03
36 -2.011566 -1.433381 -3.950558 0.3190288E+03
37 -1.528322 -3.766200 -1.277361 0.3186275E+03
38 -1.466827 3.462534 1.637609 0.3189574E+03
39 1.475454 -3.456803 1.643578 0.3189052E+03
40 1.575564 3.453244 -1.454328 0.3189463E+03
41 -0.241529 -3.701264 3.881894 0.3191765E+03
42 4.057949 -0.075325 -3.764082 0.3190472E+03
43 -0.164717 3.807166 -3.855354 0.3190420E+03
44 0.285457 3.729765 3.836462 0.3191804E+03
45 3.807733 -3.899695 -0.148180 0.3190214E+03
46 3.746374 3.799428 0.316483 0.3191867E+03
47 -3.842746 3.845901 -0.162433 0.3190229E+03
48 -3.928518 -3.759083 0.298506 0.3190620E+03
49 -4.133062 0.406523 -3.707756 0.3189928E+03
50 -3.724303 -0.214229 3.881056 0.3191808E+03
51 3.736602 0.254458 3.808770 0.3191788E+03
52 1.203218 -1.985763 -2.524437 0.4325954E+00
53 -0.566730 -3.467776 -1.273739 0.4300775E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 0.393809 -1.824830 -0.722928 0.6320364E-02 0.2270207E-01 0.5132104E-03 0.6558199E+00 -0.1838054E+01 0.4404031E-02 -0.3132545E-02 0.1271486E-02
55 -1.732570 -0.552248 0.576551 0.8686287E-02 0.3262966E-01 0.8924475E-03 0.7751593E+00 -0.1505649E+01 0.6492159E-02 -0.4826903E-02 0.1665256E-02
56 -1.836331 1.776101 -1.802940 0.1046766E-01 0.4469188E-01 0.1386061E-02 0.7723262E+00 -0.1304561E+01 0.8886844E-02 -0.6600716E-02 0.2286127E-02
58 -1.759956 0.532488 -0.538374 0.8572851E-02 0.3122032E-01 0.8378769E-03 0.7925949E+00 -0.1539627E+01 0.6234431E-02 -0.4663782E-02 0.1570649E-02
61 -3.043194 -0.280132 -0.228364 0.5034030E-02 0.1898617E-01 0.3190005E-03 0.5366636E+00 -0.1534126E+01 0.3588911E-02 -0.2431279E-02 0.1157631E-02
65 -0.663323 -1.686087 0.548036 0.8374072E-02 0.3118540E-01 0.8214396E-03 0.7630560E+00 -0.1515444E+01 0.6189074E-02 -0.4581800E-02 0.1607275E-02
67 -0.373132 -1.156937 -2.816989 0.2452175E-02 0.8688378E-02 0.5410346E-04 0.3536662E+00 -0.1304437E+01 0.1576096E-02 -0.9800969E-03 0.5959987E-03
68 -2.294673 -1.036403 -1.551728 0.2392581E-01 0.9078893E-01 0.9394822E-02 0.1507850E+01 -0.2141769E+01 0.2083549E-01 -0.1897375E-01 0.1861741E-02
74 -1.795055 -1.730879 1.839934 0.1205529E-01 0.5908983E-01 0.2341665E-02 0.7391454E+00 -0.1267677E+01 0.1166814E-01 -0.8563817E-02 0.3104320E-02
81 -0.654153 0.537015 -1.737059 0.7379457E-02 0.2686454E-01 0.6042017E-03 0.7174765E+00 -0.1503506E+01 0.5280535E-02 -0.3844935E-02 0.1435600E-02
84 -2.220568 1.461564 1.057783 0.2516967E-01 0.9497108E-01 0.1036105E-01 0.1568499E+01 -0.2177906E+01 0.2203527E-01 -0.2032776E-01 0.1707503E-02
85 -0.240510 0.259242 3.002281 0.6582263E-02 0.2789060E-01 0.7781316E-03 0.5711900E+00 -0.1881071E+01 0.5312219E-02 -0.3651786E-02 0.1660432E-02
86 -2.020419 2.048151 2.069054 0.1185717E-01 0.5355612E-01 0.1627994E-02 0.7933034E+00 -0.1102108E+01 0.1069628E-01 -0.8003531E-02 0.2692749E-02
88 0.495865 0.467214 1.663964 0.8183375E-02 0.3260190E-01 0.8162358E-03 0.7024106E+00 -0.1404508E+01 0.6387812E-02 -0.4625151E-02 0.1762661E-02
91 -0.579213 1.678347 -0.555007 0.8006385E-02 0.2933632E-01 0.6768799E-03 0.7526649E+00 -0.1428326E+01 0.5809403E-02 -0.4284728E-02 0.1524676E-02
95 -0.177267 3.005593 0.202310 0.5361583E-02 0.2117932E-01 0.5051735E-03 0.5343874E+00 -0.2738628E+01 0.4001468E-02 -0.2708106E-02 0.1293361E-02
98 -0.540663 -0.531822 1.675388 0.8699414E-02 0.3426468E-01 0.9124641E-03 0.7400308E+00 -0.1415524E+01 0.6767318E-02 -0.4968466E-02 0.1798852E-02
99 -1.253202 1.212696 2.225653 0.2667218E-01 0.1048363E+00 0.1540737E-01 0.1565064E+01 -0.4764020E+01 0.2430920E-01 -0.2240932E-01 0.1899876E-02
100 0.040589 -3.063419 0.103079 0.4324510E-02 0.1646254E-01 0.2796978E-03 0.4804828E+00 -0.2022209E+01 0.3073338E-02 -0.2031042E-02 0.1042296E-02
101 0.513259 1.667571 0.517181 0.7674799E-02 0.3027763E-01 0.7021800E-03 0.6796254E+00 -0.1401922E+01 0.5903665E-02 -0.4237923E-02 0.1665742E-02
102 -1.466659 2.212206 1.039948 0.2439399E-01 0.9095765E-01 0.9388384E-02 0.1554457E+01 -0.2121404E+01 0.2105085E-01 -0.1936228E-01 0.1688565E-02
107 -0.167251 -2.300445 -1.108000 0.6739034E-02 0.2565798E-01 0.7531709E-03 0.6457337E+00 -0.2390702E+01 0.4966672E-02 -0.3518850E-02 0.1447822E-02
111 2.015751 -2.040569 2.044404 0.1160796E-01 0.5237318E-01 0.1589925E-02 0.7830045E+00 -0.1120053E+01 0.1043755E-01 -0.7781802E-02 0.2655747E-02
113 0.502773 -0.882548 -1.823984 0.4432764E-02 0.1676054E-01 0.2736113E-03 0.4917936E+00 -0.1791075E+01 0.3136870E-02 -0.2083605E-02 0.1053265E-02
115 2.179719 -1.515925 0.994772 0.2270059E-01 0.8369871E-01 0.7663234E-02 0.1498383E+01 -0.2002937E+01 0.1917532E-01 -0.1742595E-01 0.1749362E-02
122 0.176253 3.014144 -0.148309 0.5356563E-02 0.2125007E-01 0.5070472E-03 0.5317772E+00 -0.2666425E+01 0.4012525E-02 -0.2712532E-02 0.1299993E-02
123 1.744900 1.757616 1.778514 0.1250388E-01 0.6247380E-01 0.2594555E-02 0.7430018E+00 -0.1246203E+01 0.1234639E-01 -0.9074329E-02 0.3272061E-02
129 0.335834 -1.516022 -1.783188 0.4617544E-02 0.1769518E-01 0.3510685E-03 0.4986278E+00 -0.2637794E+01 0.3316835E-02 -0.2209875E-02 0.1106961E-02
131 0.236926 -0.222352 3.010493 0.6550253E-02 0.2761866E-01 0.7560448E-03 0.5721467E+00 -0.1843133E+01 0.5261523E-02 -0.3618382E-02 0.1643141E-02
132 1.649463 0.498178 0.528697 0.7594391E-02 0.2990170E-01 0.6859464E-03 0.6761953E+00 -0.1402942E+01 0.5826092E-02 -0.4176758E-02 0.1649334E-02
139 1.231110 -1.204151 2.186873 0.2609211E-01 0.1024915E+00 0.1478125E-01 0.1543265E+01 -0.4975843E+01 0.2367240E-01 -0.2172192E-01 0.1950477E-02
146 1.695415 -0.575029 -0.560088 0.7481525E-02 0.2802449E-01 0.6044898E-03 0.7037078E+00 -0.1406049E+01 0.5492458E-02 -0.3978795E-02 0.1513664E-02
149 1.475136 0.981524 -2.179965 0.2499195E-01 0.9291352E-01 0.1130287E-01 0.1584410E+01 -0.3125809E+01 0.2161947E-01 -0.2001056E-01 0.1608912E-02
150 1.942926 -1.877219 -1.796460 0.1321845E-01 0.5474917E-01 0.2333146E-02 0.9301152E+00 -0.1418331E+01 0.1124665E-01 -0.8806017E-02 0.2440638E-02
154 1.424128 -2.239846 0.994598 0.2533481E-01 0.9629053E-01 0.1051553E-01 0.1563960E+01 -0.2122250E+01 0.2232320E-01 -0.2057376E-01 0.1749437E-02
156 2.055411 2.006250 -2.006024 0.1114424E-01 0.4757039E-01 0.1285085E-02 0.8054294E+00 -0.1108077E+01 0.9524840E-02 -0.7157082E-02 0.2367758E-02
157 1.023485 2.179639 -1.440869 0.2365581E-01 0.8844919E-01 0.9243043E-02 0.1518736E+01 -0.2320629E+01 0.2033866E-01 -0.1856501E-01 0.1773642E-02
162 2.212539 1.010634 -1.420854 0.2212221E-01 0.8174031E-01 0.7773402E-02 0.1469685E+01 -0.2268601E+01 0.1862891E-01 -0.1682274E-01 0.1806170E-02
164 3.011491 -0.165187 0.183193 0.5219810E-02 0.2064202E-01 0.4990163E-03 0.5243471E+00 -0.3384324E+01 0.3891318E-02 -0.2622133E-02 0.1269185E-02
171 3.025661 0.136522 -0.112631 0.5218224E-02 0.2062817E-01 0.4967276E-03 0.5244333E+00 -0.3290456E+01 0.3888782E-02 -0.2620522E-02 0.1268260E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
57 -3.335794 -3.204360 0.085252 0.2010047E+00 0.7736105E+00 0.2214423E+01 0.6143765E+01 0.5591832E-02 0.3269718E+00 -0.4605410E+00 -0.1335692E+00
59 -2.039370 -3.186435 -0.743972 0.1287320E+00 0.4922107E+00 0.8687955E+00 0.4594866E+01 0.9787526E-01 0.1762702E+00 -0.2294878E+00 -0.5321754E-01
60 -3.143170 -0.954689 -2.128044 0.1053892E+00 0.4265613E+00 0.5857271E+00 0.3798613E+01 0.8705195E-02 0.1386078E+00 -0.1705752E+00 -0.3196744E-01
62 -3.130296 -2.056935 -0.910971 0.1471967E+00 0.5913157E+00 0.1188002E+01 0.4782160E+01 0.5551852E-01 0.2163762E+00 -0.2849235E+00 -0.6854728E-01
63 -3.460806 0.119528 -3.271269 0.1895674E+00 0.7103521E+00 0.1916808E+01 0.6068465E+01 0.2170649E-01 0.2980065E+00 -0.4184249E+00 -0.1204185E+00
64 -1.833064 -1.740111 -0.561637 0.5055177E-01 0.2134674E+00 0.1183114E+00 0.2231048E+01 0.2358650E-01 0.5542191E-01 -0.5747695E-01 -0.2055047E-02
66 -3.194479 -0.057808 3.282488 0.2254722E+00 0.8353043E+00 0.2739140E+01 0.6890598E+01 0.2770953E-02 0.3790402E+00 -0.5492542E+00 -0.1702141E+00
69 -2.916985 0.515867 -1.894285 0.7186764E-01 0.3090400E+00 0.2664297E+00 0.2770049E+01 0.1153882E-01 0.8717567E-01 -0.9709133E-01 -0.9915662E-02
70 -3.026819 0.879207 2.092120 0.1648422E+00 0.6413884E+00 0.1447969E+01 0.5324424E+01 0.4741714E-01 0.2491907E+00 -0.3380344E+00 -0.8884363E-01
72 -2.872410 1.804483 -0.579543 0.1729192E+00 0.7018615E+00 0.1689095E+01 0.5269473E+01 0.1783523E-01 0.2710786E+00 -0.3666918E+00 -0.9561322E-01
73 -3.027958 2.006790 0.900194 0.9125252E-01 0.3790336E+00 0.4372887E+00 0.3362613E+01 0.7832491E-02 0.1162782E+00 -0.1377981E+00 -0.2151984E-01
75 -3.259531 3.238443 -0.071481 0.1938098E+00 0.7374366E+00 0.2022201E+01 0.6065239E+01 0.4682760E-02 0.3092698E+00 -0.4341805E+00 -0.1249107E+00
77 -2.821711 -0.546414 1.874604 0.1639846E+00 0.6745198E+00 0.1509039E+01 0.5019074E+01 0.1476289E-01 0.2534810E+00 -0.3383321E+00 -0.8485105E-01
78 -2.322632 -0.866803 -3.401415 0.1916781E+00 0.7557698E+00 0.2038431E+01 0.5810023E+01 0.9448654E-02 0.3089217E+00 -0.4289008E+00 -0.1199792E+00
79 -1.755022 0.538773 1.754740 0.4760354E-01 0.1875639E+00 0.8784649E-01 0.2297185E+01 0.2419188E-01 0.4921353E-01 -0.5153608E-01 -0.2322549E-02
80 -1.931829 0.531160 -2.959398 0.1088214E+00 0.4623930E+00 0.6615045E+00 0.3696514E+01 0.1990306E-01 0.1482839E+00 -0.1809696E+00 -0.3268568E-01
82 -1.987191 0.864485 3.056285 0.1234038E+00 0.4833864E+00 0.7738022E+00 0.4360466E+01 0.3167367E-01 0.1683890E+00 -0.2159313E+00 -0.4754238E-01
83 -1.993661 3.014135 0.874702 0.8081125E-01 0.3386903E+00 0.3351851E+00 0.3073242E+01 0.8138080E-02 0.9981827E-01 -0.1149640E+00 -0.1514570E-01
89 -1.884609 -2.788155 0.613747 0.8974187E-01 0.3920381E+00 0.4473183E+00 0.3161866E+01 0.2033767E-01 0.1169885E+00 -0.1359675E+00 -0.1897899E-01
92 -1.757799 1.721214 0.500433 0.4298887E-01 0.1813789E+00 0.8085216E-01 0.2004256E+01 0.1337552E-01 0.4537689E-01 -0.4540905E-01 -0.3216381E-04
94 -1.819804 2.835636 -0.601996 0.1353136E+00 0.5642879E+00 0.1033178E+01 0.4355268E+01 0.1589918E-01 0.1964490E+00 -0.2518261E+00 -0.5537705E-01
96 -1.857703 -0.590653 -1.853283 0.3509119E-01 0.1476068E+00 0.5139094E-01 0.1755915E+01 0.3614762E-01 0.3540051E-01 -0.3389932E-01 0.1501194E-02
97 -1.798768 -0.520739 2.821420 0.1373503E+00 0.5712921E+00 0.1036477E+01 0.4410328E+01 0.1167567E-01 0.2001981E+00 -0.2575732E+00 -0.5737506E-01
103 0.538860 1.791276 2.786777 0.1402855E+00 0.5879737E+00 0.1094687E+01 0.4438911E+01 0.1316589E-01 0.2067441E+00 -0.2664947E+00 -0.5975066E-01
104 -0.003604 3.009357 0.030859 0.5401424E-02 0.2084482E-01 0.6091175E-03 0.5497040E+00 0.2789491E+01 0.3951573E-02 -0.2691941E-02 0.1259631E-02
105 1.715371 -0.573961 1.717595 0.4160165E-01 0.1625205E+00 0.6301270E-01 0.2117820E+01 0.2781176E-01 0.4142798E-01 -0.4222582E-01 -0.7978420E-03
106 -0.267237 -1.350911 -3.579630 0.3313987E-02 0.1065787E-01 0.2064815E-03 0.4762781E+00 0.1258162E+00 0.1987816E-02 -0.1311165E-02 0.6766513E-03
109 -0.841902 3.027998 2.066215 0.1712521E+00 0.6666277E+00 0.1572155E+01 0.5459122E+01 0.4404547E-01 0.2627380E+00 -0.3588191E+00 -0.9608111E-01
110 -0.551183 1.732437 1.753296 0.4587860E-01 0.1821410E+00 0.8130573E-01 0.2224449E+01 0.2879786E-01 0.4723863E-01 -0.4894202E-01 -0.1703390E-02
114 -0.525641 0.438610 0.452872 0.1713910E+00 0.4320192E+00 0.1049190E+01 0.8435100E+01 0.5119301E-02 0.2238417E+00 -0.3396787E+00 -0.1158369E+00
116 -0.603895 -2.787463 1.888933 0.1754488E+00 0.7197813E+00 0.1745250E+01 0.5264168E+01 0.2059672E-01 0.2778406E+00 -0.3757359E+00 -0.9789531E-01
118 -0.556033 -1.773067 2.817124 0.1315539E+00 0.5418189E+00 0.9365579E+00 0.4327780E+01 0.1187519E-01 0.1880062E+00 -0.2405577E+00 -0.5255147E-01
119 -0.846914 1.997632 3.057846 0.1427732E+00 0.5556508E+00 0.1062449E+01 0.4836771E+01 0.4372913E-01 0.2045900E+00 -0.2702672E+00 -0.6567726E-01
120 -0.586864 2.811648 -1.846261 0.1218990E+00 0.5117067E+00 0.8282202E+00 0.4035763E+01 0.1837939E-01 0.1713314E+00 -0.2147361E+00 -0.4340474E-01
124 1.713895 1.724203 -0.545223 0.4083648E-01 0.1586469E+00 0.5999008E-01 0.2103434E+01 0.2478945E-01 0.4034545E-01 -0.4102917E-01 -0.6837284E-03
125 -0.583011 -0.515232 -0.513806 0.1904377E+00 0.5106807E+00 0.1376142E+01 0.8505865E+01 0.2069532E-01 0.2661043E+00 -0.4045384E+00 -0.1384341E+00
126 -0.008231 0.025573 2.992381 0.6764646E-02 0.2701066E-01 0.1108794E-02 0.6172860E+00 0.1120827E+01 0.5196497E-02 -0.3640330E-02 0.1556167E-02
127 0.063720 -2.089030 -1.072454 0.6888480E-02 0.2543432E-01 0.1006026E-02 0.6756659E+00 0.1159189E+01 0.4955100E-02 -0.3551619E-02 0.1403481E-02
128 0.496846 -1.759723 1.728033 0.4826003E-01 0.1906865E+00 0.9124036E-01 0.2311741E+01 0.2198815E-01 0.5014849E-01 -0.5262535E-01 -0.2476866E-02
130 0.295798 -1.279543 -1.925918 0.4672458E-02 0.1803790E-01 0.4507252E-03 0.4988876E+00 0.1091321E+01 0.3381271E-02 -0.2253066E-02 0.1128205E-02
133 0.096473 3.189151 3.257338 0.2255498E+00 0.8340043E+00 0.2738215E+01 0.6905298E+01 0.5403000E-02 0.3789610E+00 -0.5494210E+00 -0.1704600E+00
134 -0.063768 3.196001 -3.285175 0.1986488E+00 0.7522433E+00 0.2127684E+01 0.6195335E+01 0.3218428E-02 0.3195572E+00 -0.4510535E+00 -0.1314963E+00
135 0.481917 1.674913 -1.773303 0.4291722E-01 0.1801721E+00 0.7996058E-01 0.2012078E+01 0.2619656E-01 0.4513371E-01 -0.4522438E-01 -0.9067195E-04
136 0.402557 -0.525005 0.432259 0.1734321E+00 0.4384602E+00 0.1081507E+01 0.8476804E+01 0.2211165E-02 0.2279409E+00 -0.3462668E+00 -0.1183259E+00
137 0.029814 -3.390572 -1.259213 0.3678012E-01 0.1055100E+00 0.5347288E-01 0.2656695E+01 0.2250526E-02 0.2926448E-01 -0.3215148E-01 -0.2886994E-02
138 0.827443 -3.024461 2.066083 0.1615286E+00 0.6252608E+00 0.1379941E+01 0.5280003E+01 0.4448765E-01 0.2417676E+00 -0.3272200E+00 -0.8545239E-01
140 0.872073 1.963875 -3.054404 0.1185351E+00 0.4800163E+00 0.7494058E+00 0.4106157E+01 0.1351881E-01 0.1621287E+00 -0.2042532E+00 -0.4212458E-01
141 0.828778 -1.973135 3.035489 0.1239440E+00 0.4902037E+00 0.7884235E+00 0.4331245E+01 0.3286204E-01 0.1701669E+00 -0.2177830E+00 -0.4761603E-01
142 0.556529 2.783015 1.839106 0.1413093E+00 0.5859230E+00 0.1106670E+01 0.4508761E+01 0.1445621E-01 0.2077283E+00 -0.2689758E+00 -0.6124752E-01
143 1.793190 0.530349 2.772103 0.1291674E+00 0.5400620E+00 0.9132623E+00 0.4211380E+01 0.1060980E-01 0.1847773E+00 -0.2345390E+00 -0.4976177E-01
144 0.851214 2.983879 -2.005803 0.8292579E-01 0.3468719E+00 0.3565801E+00 0.3132758E+01 0.4583781E-02 0.1030897E+00 -0.1194614E+00 -0.1637174E-01
145 1.805347 2.791744 0.578659 0.1309701E+00 0.5508474E+00 0.9475253E+00 0.4225408E+01 0.1191309E-01 0.1887894E+00 -0.2398669E+00 -0.5107751E-01
148 1.776425 0.492356 -1.765299 0.3489917E-01 0.1447259E+00 0.4807410E-01 0.1774566E+01 0.6145861E-01 0.3482205E-01 -0.3346263E-01 0.1359424E-02
151 1.793576 -2.947436 -0.664598 0.1783324E+00 0.6979955E+00 0.1735209E+01 0.5577991E+01 0.5692600E-02 0.2785581E+00 -0.3826173E+00 -0.1040592E+00
152 1.228738 -2.392711 -2.086391 0.3911910E-01 0.1095227E+00 0.5775516E-01 0.2836332E+01 0.1578659E-01 0.3119723E-01 -0.3501379E-01 -0.3816555E-02
153 1.671635 -1.804487 0.453909 0.4082409E-01 0.1710972E+00 0.7141731E-01 0.1949386E+01 0.7525692E-02 0.4241348E-01 -0.4205264E-01 0.3608329E-03
159 2.031460 -0.671753 -2.918854 0.1317101E+00 0.5120139E+00 0.9255607E+00 0.4588774E+01 0.1106537E+00 0.1832322E+00 -0.2384609E+00 -0.5522869E-01
160 1.983139 -0.847176 3.027955 0.1423199E+00 0.5526623E+00 0.1054481E+01 0.4837225E+01 0.3569737E-01 0.2035000E+00 -0.2688345E+00 -0.6533447E-01
161 2.101255 0.838601 -3.042168 0.1281892E+00 0.5195519E+00 0.8891522E+00 0.4322516E+01 0.1206966E-01 0.1801658E+00 -0.2304436E+00 -0.5027781E-01
163 1.947549 -3.063946 0.858978 0.9476175E-01 0.3928459E+00 0.4747722E+00 0.3454984E+01 0.1105389E-01 0.1220275E+00 -0.1458435E+00 -0.2381602E-01
165 2.768312 1.822074 0.576985 0.1242824E+00 0.5203449E+00 0.8411028E+00 0.4098940E+01 0.7287848E-02 0.1755934E+00 -0.2211006E+00 -0.4550719E-01
166 2.914873 -0.591733 -1.822470 0.1249635E+00 0.5253626E+00 0.8750707E+00 0.4096937E+01 0.2880203E-01 0.1772428E+00 -0.2231450E+00 -0.4590219E-01
167 3.017906 -0.866933 2.043613 0.1800823E+00 0.7005531E+00 0.1753324E+01 0.5648813E+01 0.4649430E-01 0.2816461E+00 -0.3881539E+00 -0.1065078E+00
168 3.016067 -0.015734 0.037177 0.5241253E-02 0.2033630E-01 0.5694987E-03 0.5358786E+00 0.4038579E+01 0.3843458E-02 -0.2602840E-02 0.1240617E-02
169 2.775895 0.551426 1.823884 0.1465693E+00 0.6087894E+00 0.1197921E+01 0.4611950E+01 0.1793401E-01 0.2184526E+00 -0.2847080E+00 -0.6625531E-01
170 3.108675 0.869955 -1.959065 0.9684414E-01 0.4072499E+00 0.5055303E+00 0.3455740E+01 0.4414524E-02 0.1265146E+00 -0.1512167E+00 -0.2470209E-01
172 3.419922 -0.001418 -3.223375 0.2008178E+00 0.7522305E+00 0.2158053E+01 0.6308593E+01 0.5023000E-02 0.3231016E+00 -0.4581456E+00 -0.1350440E+00
173 3.196729 0.071119 3.227569 0.2257030E+00 0.8289559E+00 0.2728404E+01 0.6955217E+01 0.4848889E-02 0.3783913E+00 -0.5495437E+00 -0.1711524E+00
174 -2.858551 -1.804203 0.593272 0.1011078E+00 0.4376880E+00 0.5748144E+00 0.3454802E+01 0.3163519E-02 0.1359532E+00 -0.1624845E+00 -0.2653123E-01
175 -0.091040 -3.175602 3.277186 0.2247455E+00 0.8337527E+00 0.2722245E+01 0.6866375E+01 0.2549660E-02 0.3774946E+00 -0.5465509E+00 -0.1690564E+00
176 0.412120 0.421503 -0.505788 0.1781949E+00 0.4590656E+00 0.1165642E+01 0.8470269E+01 0.5124881E-02 0.2385280E+00 -0.3622895E+00 -0.1237616E+00
177 2.973367 -2.041718 0.844351 0.7068315E-01 0.2956645E+00 0.2484862E+00 0.2816267E+01 0.1055804E-01 0.8397201E-01 -0.9402790E-01 -0.1005588E-01
178 2.018643 3.033370 -0.834870 0.1740019E+00 0.6744286E+00 0.1624769E+01 0.5541160E+01 0.4718484E-01 0.2681179E+00 -0.3676287E+00 -0.9951080E-01
179 3.192823 -3.321331 -0.084730 0.1940241E+00 0.7346635E+00 0.2022832E+01 0.6099358E+01 0.8977245E-02 0.3091513E+00 -0.4346366E+00 -0.1254854E+00
180 3.051530 2.032047 -0.801956 0.1651887E+00 0.6436526E+00 0.1460889E+01 0.5324297E+01 0.3432728E-01 0.2500670E+00 -0.3392209E+00 -0.8915385E-01
181 2.824170 -1.870039 -0.611225 0.1317444E+00 0.5484934E+00 0.9737903E+00 0.4285442E+01 0.1482501E-01 0.1893546E+00 -0.2415858E+00 -0.5223123E-01
182 3.195054 3.237374 0.113727 0.2269279E+00 0.8325630E+00 0.2758876E+01 0.6987836E+01 0.4493574E-03 0.3811694E+00 -0.5541980E+00 -0.1730287E+00
183 -0.650286 1.796400 -2.892478 0.1487306E+00 0.6265861E+00 0.1273240E+01 0.4591623E+01 0.1302764E-01 0.2243080E+00 -0.2919694E+00 -0.6766145E-01
184 1.260287 -1.837452 -2.685387 0.3090336E+00 -0.1522153E+01 0.5177315E+01 -0.6394860E+01 0.2750129E-02 0.1518893E+00 -0.6843169E+00 -0.5324276E+00
185 -0.782403 -3.533061 -1.273843 0.3083066E+00 -0.1540414E+01 0.5179858E+01 -0.6294296E+01 0.1677591E-02 0.1472569E+00 -0.6796172E+00 -0.5323603E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
71 -1.184670 1.096073 -1.208089 0.4785368E-02 0.1686663E-01 0.1046521E-03 0.5551928E+00 -0.2588366E+00 0.3201281E-02 -0.2185905E-02 0.1015376E-02
76 -2.413459 -0.018227 0.024328 0.4541146E-02 0.1789990E-01 0.1511399E-03 0.4794078E+00 -0.4854243E+00 0.3340872E-02 -0.2206770E-02 0.1134102E-02
87 -1.953754 1.977314 1.988986 0.1183357E-01 0.5304232E-01 0.1333212E-02 0.7983321E+00 -0.8604914E+00 0.1060478E-01 -0.7948976E-02 0.2655802E-02
90 -1.170703 -1.127420 1.146598 0.5129599E-02 0.1973488E-01 0.1414522E-03 0.5327430E+00 -0.1690353E+00 0.3727214E-02 -0.2520708E-02 0.1206506E-02
93 0.936865 -1.187762 -1.345431 0.3797000E-02 0.1388602E-01 0.9506546E-04 0.4586025E+00 -0.4913717E+00 0.2579676E-02 -0.1687848E-02 0.8918279E-03
108 -0.093783 -2.443668 -0.095348 0.3648633E-02 0.1411873E-01 0.8465540E-04 0.4220537E+00 -0.1897441E+00 0.2601408E-02 -0.1673133E-02 0.9282751E-03
112 1.077207 1.081547 1.073345 0.4560298E-02 0.1818972E-01 0.1206259E-03 0.4750899E+00 -0.9007767E-01 0.3391693E-02 -0.2235956E-02 0.1155737E-02
117 0.014255 -0.016450 2.237245 0.5000675E-02 0.2075802E-01 0.1738137E-03 0.4854467E+00 -0.3223548E+00 0.3879542E-02 -0.2569578E-02 0.1309964E-02
121 0.002585 2.306951 -0.000425 0.4309738E-02 0.1731918E-01 0.1287806E-03 0.4541200E+00 -0.2826865E+00 0.3214238E-02 -0.2098681E-02 0.1115557E-02
147 2.304843 -0.024700 0.003527 0.4153090E-02 0.1670534E-01 0.1186306E-03 0.4426326E+00 -0.2738319E+00 0.3092321E-02 -0.2008306E-02 0.1084015E-02
155 1.935154 -1.961172 1.949045 0.1157053E-01 0.5180622E-01 0.1260014E-02 0.7873243E+00 -0.8266495E+00 0.1033388E-01 -0.7716209E-02 0.2617672E-02
158 1.977000 1.927464 -1.935490 0.1111920E-01 0.4713814E-01 0.1034530E-02 0.8097733E+00 -0.8495832E+00 0.9446823E-02 -0.7109112E-02 0.2337711E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 128 1 13 2.385409 2.387132 30
2 118 1 24 1.967984 1.968366 26
3 116 1 26 1.855531 1.855844 24
4 141 1 33 2.000564 2.001111 28
5 138 1 39 1.897323 1.897742 27
6 175 1 41 1.768106 1.768115 22
7 136 2 13 1.730212 1.730236 26
8 125 2 14 1.687572 1.687604 22
9 176 2 15 1.717944 1.717968 22
10 114 2 16 1.735116 1.735134 24
11 135 3 15 2.423490 2.425502 31
12 183 3 23 1.915192 1.915404 24
13 120 3 25 1.995422 1.995627 27
14 140 3 34 2.014761 2.015041 27
15 144 3 40 2.151335 2.151658 30
16 134 3 43 1.815768 1.815778 26
17 110 4 16 2.403466 2.405471 32
18 103 4 22 1.941569 1.942033 27
19 142 4 27 1.938051 1.938477 27
20 119 4 35 1.945102 1.945600 28
21 109 4 38 1.874732 1.875092 26
22 133 4 44 1.766736 1.766750 24
23 153 5 13 2.443221 2.445153 31
24 181 5 18 1.964420 1.964577 25
25 151 5 28 1.856833 1.856872 25
26 177 5 29 2.218934 2.219218 25
27 163 5 39 2.098876 2.099137 28
28 179 5 45 1.824955 1.824982 22
29 124 6 15 2.454376 2.456278 34
30 165 6 20 1.988367 1.988800 28
31 145 6 27 1.967001 1.967468 27
32 180 6 31 1.887201 1.887596 24
33 178 6 40 1.867438 1.867798 23
34 182 6 46 1.764606 1.764624 23
35 92 7 16 2.423210 2.424896 31
36 72 7 19 1.862554 1.862690 22
37 94 7 25 1.953739 1.953914 27
38 73 7 32 2.114349 2.114598 26
39 83 7 38 2.164664 2.164994 29
40 75 7 47 1.825145 1.825151 23
41 64 8 14 2.352259 2.355050 27
42 174 8 17 2.062319 2.062519 24
43 89 8 26 2.110074 2.110321 28
44 62 8 30 1.928312 1.928609 24
45 59 8 37 1.989674 1.990435 24
46 57 8 48 1.810568 1.810585 24
47 96 9 14 2.492442 2.494716 30
48 69 9 19 2.207834 2.208026 26
49 80 9 23 2.035167 2.035288 25
50 60 9 30 2.058153 2.058392 26
51 78 9 36 1.828350 1.828357 25
52 63 9 49 1.834249 1.834260 24
53 79 10 16 2.392022 2.393688 27
54 77 10 17 1.881366 1.881683 24
55 97 10 24 1.950326 1.950794 26
56 70 10 32 1.889368 1.889775 24
57 82 10 35 2.003099 2.003605 29
58 66 10 50 1.766892 1.766906 22
59 105 11 13 2.446895 2.448587 34
60 169 11 20 1.923307 1.923775 25
61 143 11 22 1.974581 1.974981 27
62 167 11 29 1.854544 1.854856 25
63 160 11 33 1.946523 1.947027 27
64 173 11 51 1.766653 1.766669 24
65 148 12 15 2.508513 2.510553 30
66 166 12 18 1.985774 1.986001 26
67 159 12 21 1.979254 1.980024 26
68 170 12 31 2.088590 2.088848 25
69 161 12 34 1.983903 1.984189 26
70 172 12 42 1.811802 1.811807 24
71 130 14 21 3.412031 3.519018 38
72 127 14 28 3.198397 3.202086 35
73 168 18 20 3.308948 3.311171 35
74 106 21 36 3.538494 3.540203 37
75 184 21 52 1.005102 1.005160 18
76 126 22 24 3.147696 3.149140 37
77 104 25 27 3.293838 3.296402 36
78 152 28 52 1.776597 1.781392 26
79 137 28 53 1.786959 1.789064 27
80 185 37 53 1.006841 1.006928 17

Timing

Factor
Cpu 212518.96
System 573.46
Elapsed 214197.40


Report data Creative Commons License
This HTML file Creative Commons License