GENERAL INFO

Title: /AsTaW As01Ta01W08O31-0H-iso-4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114772
Program: ADF 2019
Author: Buils, Jordi
Formula: AsO31TaW8
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( PBEc PBEx )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM
Temperature 298.150000 K
Pressure 1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: -4
Multiplicity: 1

Solvation input

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

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.36
System 0.05
Elapsed 1.80

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.44
System 0.08
Elapsed 2.76

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.89
System 0.05
Elapsed 1.48

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.43
System 0.09
Elapsed 2.73

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -303.7769 eV
Kinetic Energy 324.4345 eV
Coulomb (Steric+OrbInt) Energy -47.6529 eV
XC Energy -310.2693 eV
Solvation -20.4468 eV
Total Bonding Energy -357.7115 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000050696
Orthogonalized Fragments: 0.00046090751046
SCF: 0.00033092915331

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
9.90605311 2.51690872 -11.84449437 15.64470405

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.77724800 -12.54324858 -9.01986630 1.34752514 -3.39922308 36.42972286

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.818018 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.963 40.869 196.214 286.047
Internal Energy (kcal.mol-1): 0.889 0.889 95.348 97.126
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 170.626 176.588
G (kJ.mol-1 // kcal.mol-1) -34461.9 // -8236.6

QTAIM

Geometry in the CP search

Atom x y z
W -0.839627 -3.607549 0.492703
W 1.022244 3.275629 -0.274688
W -2.179867 0.261556 2.989893
W 2.330165 -2.510837 -0.266525
W 1.303948 1.727512 2.973934
W -2.665175 2.530974 0.505752
W 0.832841 -1.981640 2.970278
W 3.528287 1.055449 0.505197
O 3.705176 -3.579843 -0.208143
O 1.776173 2.302034 4.540743
O -3.563734 4.005464 0.356706
O 0.456104 -1.512532 0.558939
O -0.077561 0.010714 -1.827677
O 1.106216 1.140015 0.536892
O -1.551590 0.364745 0.599588
O -3.155345 -0.852177 -2.171555
O 3.154144 -0.733643 0.112136
O 1.105230 -2.666312 4.538887
O 1.525260 -0.264408 3.149134
O -2.842754 0.415329 4.588919
O -0.968348 -1.144777 3.184934
O 0.863732 2.966850 -1.981517
O -2.147850 -2.424163 -0.009837
O -0.915269 3.073114 0.082026
O 1.259779 5.000414 -0.204545
O -0.501838 1.464126 3.149493
O 2.159103 -2.166114 -1.965374
O 2.158590 -2.719781 1.945578
O 5.244061 1.143667 0.299902
O 3.285571 1.383931 2.266422
O -3.698806 1.328051 -0.409162
O -0.443335 -3.491880 2.268034
O 2.958710 2.635568 -0.304148
O -3.468866 -0.552766 2.057149
O -5.043217 -1.410329 -0.188960
O -2.845272 2.109830 2.270435
O 0.829006 -3.868446 -0.316836
O 1.305021 3.233656 1.934527
O -1.585523 -5.164014 0.334000
Ta -3.383022 -0.779362 -0.405537
As -0.032159 0.002049 -0.190297

Total CPs

Type CP Number
3,-3 41
3,+1 21
3,-1 58
3,+3 3

CP type: (3,-3) Atom

CP # x y z rho
1 -0.839627 -3.607549 0.492703 0.4361416E+07
2 1.022244 3.275629 -0.274688 0.4361414E+07
3 -2.179867 0.261556 2.989893 0.4361414E+07
4 2.330165 -2.510837 -0.266525 0.4361414E+07
5 1.303948 1.727512 2.973934 0.4361414E+07
6 -2.665175 2.530974 0.505752 0.4361416E+07
7 0.832841 -1.981640 2.970278 0.4361414E+07
8 3.528287 1.055449 0.505197 0.4361416E+07
9 3.705176 -3.579843 -0.208143 0.3193263E+03
10 1.776173 2.302034 4.540743 0.3193455E+03
11 -3.563734 4.005464 0.356706 0.3193543E+03
12 0.456104 -1.512532 0.558939 0.3190084E+03
13 -0.077561 0.010714 -1.827677 0.3193782E+03
14 1.106216 1.140015 0.536892 0.3190067E+03
15 -1.551590 0.364745 0.599588 0.3190111E+03
16 -3.155345 -0.852177 -2.171555 0.3191687E+03
17 3.154144 -0.733643 0.112136 0.3187781E+03
18 1.105230 -2.666312 4.538887 0.3193520E+03
19 1.525260 -0.264408 3.149134 0.3188727E+03
20 -2.842754 0.415329 4.588919 0.3193299E+03
21 -0.968348 -1.144777 3.184934 0.3188543E+03
22 0.863732 2.966850 -1.981517 0.3193568E+03
23 -2.147850 -2.424163 -0.009837 0.3188328E+03
24 -0.915269 3.073114 0.082026 0.3187629E+03
25 1.259779 5.000414 -0.204545 0.3193261E+03
26 -0.501838 1.464126 3.149493 0.3189161E+03
27 2.159103 -2.166114 -1.965374 0.3193566E+03
28 2.158590 -2.719781 1.945578 0.3190662E+03
29 5.244061 1.143667 0.299902 0.3193711E+03
30 3.285571 1.383931 2.266422 0.3190770E+03
31 -3.698806 1.328051 -0.409162 0.3189831E+03
32 -0.443335 -3.491880 2.268034 0.3190311E+03
33 2.958710 2.635568 -0.304148 0.3189690E+03
34 -3.468866 -0.552766 2.057149 0.3191829E+03
35 -5.043217 -1.410329 -0.188960 0.3191396E+03
36 -2.845272 2.109830 2.270435 0.3190246E+03
37 0.829006 -3.868446 -0.316836 0.3189509E+03
38 1.305021 3.233656 1.934527 0.3190604E+03
39 -1.585523 -5.164014 0.334000 0.3193507E+03
40 -3.383022 -0.779362 -0.405537 0.3882646E+07
41 -0.032159 0.002049 -0.190297 0.4276110E+05

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
42 -1.665457 -0.404494 -1.362691 0.6799838E-02 0.2091168E-01 0.5271040E-03 0.8042454E+00 -0.2815707E+01 0.4186035E-02 -0.3144150E-02 0.1041885E-02
44 -2.712621 0.507114 0.015089 0.2712153E-01 0.1034397E+00 0.1231589E-01 0.1630984E+01 -0.2151180E+01 0.2426947E-01 -0.2267901E-01 0.1590454E-02
46 -0.487863 1.611527 0.145915 0.1096661E-01 0.4272187E-01 0.1576127E-02 0.8731398E+00 -0.1538123E+01 0.8674569E-02 -0.6668670E-02 0.2005899E-02
54 -2.732327 -0.286331 0.897537 0.2147330E-01 0.7726489E-01 0.5682413E-02 0.1479548E+01 -0.1666673E+01 0.1764069E-01 -0.1596516E-01 0.1675529E-02
57 -0.508928 2.208201 1.555693 0.4162248E-02 0.1677942E-01 0.2608370E-03 0.4422993E+00 -0.1587380E+01 0.3105799E-02 -0.2016745E-02 0.1089054E-02
59 -2.151962 1.091946 1.555695 0.2261267E-01 0.8073873E-01 0.7792992E-02 0.1543302E+01 -0.2387945E+01 0.1864830E-01 -0.1711191E-01 0.1536383E-02
61 -1.183447 -1.234335 0.099923 0.1045002E-01 0.3990692E-01 0.1402343E-02 0.8625024E+00 -0.1565582E+01 0.8085311E-02 -0.6193894E-02 0.1891417E-02
63 -0.648282 -0.724388 1.600325 0.7057107E-02 0.2779399E-01 0.5630696E-03 0.6437346E+00 -0.1353151E+01 0.5377829E-02 -0.3807161E-02 0.1570668E-02
66 0.108002 -2.402742 1.517104 0.2196062E-01 0.7773420E-01 0.7229476E-02 0.1526659E+01 -0.2405917E+01 0.1790043E-01 -0.1636732E-01 0.1533116E-02
72 0.013759 0.022980 3.123297 0.1172660E-01 0.5721706E-01 0.2199430E-02 0.7289665E+00 -0.1257914E+01 0.1127407E-01 -0.8243865E-02 0.3030200E-02
74 0.465543 -2.709925 0.179743 0.3029553E-01 0.1198309E+00 0.2024397E-01 0.1693072E+01 -0.5043566E+01 0.2842524E-01 -0.2689276E-01 0.1532478E-02
79 0.449545 1.532905 -1.306144 0.7461913E-02 0.2609768E-01 0.7865034E-03 0.7523644E+00 -0.2482813E+01 0.5167737E-02 -0.3811054E-02 0.1356683E-02
81 -0.270628 0.951177 1.578179 0.7097868E-02 0.2785129E-01 0.5682054E-03 0.6486062E+00 -0.1357989E+01 0.5394569E-02 -0.3826317E-02 0.1568252E-02
84 0.974132 -0.207691 1.572668 0.7094477E-02 0.2793599E-01 0.5651468E-03 0.6461247E+00 -0.1346700E+01 0.5408088E-02 -0.3832177E-02 0.1575910E-02
85 1.654413 -0.391023 0.196750 0.1038538E-01 0.4210713E-01 0.1386016E-02 0.8090238E+00 -0.1416235E+01 0.8437257E-02 -0.6347733E-02 0.2089524E-02
86 1.443590 -2.141712 1.025802 0.2959283E-01 0.1161848E+00 0.1809131E-01 0.1679222E+01 -0.3406570E+01 0.2749329E-01 -0.2594040E-01 0.1552897E-02
88 2.184070 -0.660283 1.569380 0.4184993E-02 0.1702801E-01 0.2635711E-03 0.4398188E+00 -0.1536923E+01 0.3150054E-02 -0.2043104E-02 0.1106949E-02
89 1.064255 -1.141838 -1.323232 0.7359762E-02 0.2557960E-01 0.7846485E-03 0.7501689E+00 -0.2771373E+01 0.5062809E-02 -0.3730718E-02 0.1332091E-02
94 2.022379 1.310242 1.542974 0.2128261E-01 0.7309255E-01 0.5951513E-02 0.1540925E+01 -0.2077468E+01 0.1687501E-01 -0.1547689E-01 0.1398124E-02
101 1.159168 2.303355 1.032410 0.2893496E-01 0.1136089E+00 0.1771753E-01 0.1654139E+01 -0.3912764E+01 0.2676503E-01 -0.2512783E-01 0.1637202E-02
104 2.039635 1.850864 0.133511 0.3132927E-01 0.1286487E+00 0.2440001E-01 0.1667727E+01 -0.1027022E+02 0.3038106E-01 -0.2859996E-01 0.1781105E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
43 -1.635252 -0.416036 -1.690292 0.6921928E-02 0.2276343E-01 0.8539003E-03 0.7610629E+00 0.1504635E+01 0.4515755E-02 -0.3340653E-02 0.1175102E-02
45 -3.531030 0.326157 -0.393460 0.8523542E-01 0.3623359E+00 0.3896943E+00 0.3139559E+01 0.2020582E-01 0.1077883E+00 -0.1249926E+00 -0.1720430E-01
47 -3.210966 1.875282 0.017746 0.1905720E+00 0.7182240E+00 0.1942184E+01 0.6055056E+01 0.5076927E-01 0.3009076E+00 -0.4222593E+00 -0.1213516E+00
48 -2.414657 -0.202675 0.090838 0.4871599E-01 0.1991126E+00 0.1022861E+00 0.2248884E+01 0.2394569E-01 0.5184297E-01 -0.5390780E-01 -0.2064831E-02
49 -3.410914 -0.653529 0.875003 0.3858916E-01 0.1548095E+00 0.6002302E-01 0.1961512E+01 0.6332684E-01 0.3845411E-01 -0.3820585E-01 0.2482606E-03
50 -2.869230 -0.172933 2.476968 0.2151637E+00 0.8047373E+00 0.2501352E+01 0.6615673E+01 0.4742687E-01 0.3559512E+00 -0.5107180E+00 -0.1547668E+00
51 -2.756638 2.293381 1.450930 0.1937188E+00 0.7263581E+00 0.2018582E+01 0.6152927E+01 0.5647084E-01 0.3072776E+00 -0.4329656E+00 -0.1256880E+00
52 -3.151741 3.328576 0.424680 0.2463961E+00 0.9082069E+00 0.3289531E+01 0.7347701E+01 0.5894676E-02 0.4294192E+00 -0.6317866E+00 -0.2023675E+00
53 -2.515581 1.227865 2.590749 0.9689624E-01 0.3856904E+00 0.4662466E+00 0.3652183E+01 0.1976279E-01 0.1229739E+00 -0.1495252E+00 -0.2655130E-01
55 -1.290259 0.891155 3.066208 0.1002298E+00 0.4256510E+00 0.5355619E+00 0.3501234E+01 0.3075149E-01 0.1330378E+00 -0.1596629E+00 -0.2662507E-01
56 -2.539576 0.344934 3.854748 0.2438564E+00 0.8865485E+00 0.3187749E+01 0.7398340E+01 0.1249981E-01 0.4210492E+00 -0.6204613E+00 -0.1994121E+00
58 -2.068752 1.419192 0.534879 0.4376624E-01 0.1686694E+00 0.6852086E-01 0.2220627E+01 0.6504457E-01 0.4371789E-01 -0.4526843E-01 -0.1550542E-02
60 -1.537561 -2.968015 0.224621 0.1827780E+00 0.7584064E+00 0.1909284E+01 0.5348733E+01 0.2554838E-01 0.2954225E+00 -0.4012433E+00 -0.1058209E+00
62 -1.727794 2.813142 0.279850 0.1600481E+00 0.6879165E+00 0.1489791E+01 0.4726011E+01 0.2679012E-01 0.2501153E+00 -0.3282515E+00 -0.7813617E-01
64 -1.520334 -0.481694 3.085054 0.1678272E+00 0.6979167E+00 0.1621238E+01 0.5041738E+01 0.1990556E-01 0.2629325E+00 -0.3513859E+00 -0.8845334E-01
65 -1.243345 -4.449780 0.406504 0.2463614E+00 0.9033762E+00 0.3275609E+01 0.7385257E+01 0.9376146E-02 0.4285488E+00 -0.6312535E+00 -0.2027047E+00
67 -1.834016 0.310855 1.756871 0.3954890E-01 0.1517458E+00 0.5407698E-01 0.2084749E+01 0.1010747E+00 0.3847230E-01 -0.3900815E-01 -0.5358482E-03
70 -0.119578 -1.531981 3.073641 0.1202988E+00 0.5112054E+00 0.8010974E+00 0.3951723E+01 0.2752146E-01 0.1693735E+00 -0.2109457E+00 -0.4157215E-01
71 -0.760721 0.179728 0.191062 0.1653005E+00 0.4077726E+00 0.9443502E+00 0.8413672E+01 0.5982797E-02 0.2109148E+00 -0.3198865E+00 -0.1089717E+00
73 0.055703 -3.730592 0.062424 0.1702333E+00 0.6585786E+00 0.1557408E+01 0.5471163E+01 0.5793792E-01 0.2598961E+00 -0.3551475E+00 -0.9525140E-01
75 0.160052 -2.760879 2.579027 0.9543466E-01 0.3798954E+00 0.4484822E+00 0.3615147E+01 0.1680898E-01 0.1205400E+00 -0.1461061E+00 -0.2556613E-01
76 -0.182052 -2.516063 0.508908 0.4108972E-01 0.1582581E+00 0.5882465E-01 0.2130440E+01 0.6452576E-01 0.4042465E-01 -0.4128478E-01 -0.8601326E-03
77 -0.001566 3.157962 -0.082055 0.1237528E+00 0.5273234E+00 0.8645082E+00 0.4016007E+01 0.2590582E-01 0.1761262E+00 -0.2204215E+00 -0.4429532E-01
78 0.410550 1.514543 -1.660047 0.7668427E-02 0.2793847E-01 0.1308969E-02 0.7355085E+00 0.1169431E+01 0.5512619E-02 -0.4040621E-02 0.1471998E-02
80 0.515897 0.547421 0.157862 0.1593364E+00 0.3863052E+00 0.8588786E+00 0.8353613E+01 0.1064406E-01 0.1988444E+00 -0.3011125E+00 -0.1022681E+00
83 0.336937 1.571253 3.060935 0.1836195E+00 0.7573648E+00 0.1944903E+01 0.5397255E+01 0.2282154E-01 0.2965479E+00 -0.4037546E+00 -0.1072067E+00
87 0.636739 -1.723986 1.725694 0.3882395E-01 0.1486393E+00 0.5070489E-01 0.2063696E+01 0.1437418E+00 0.3755430E-01 -0.3794879E-01 -0.3944896E-03
90 1.361624 -1.970723 0.147630 0.6413819E-01 0.2467670E+00 0.1729208E+00 0.2869815E+01 0.1907312E-01 0.7063515E-01 -0.7957855E-01 -0.8943405E-02
91 1.061707 -1.103935 -1.635585 0.7497632E-02 0.2699838E-01 0.1206414E-02 0.7330759E+00 0.1429493E+01 0.5324391E-02 -0.3899187E-02 0.1425204E-02
92 0.201239 -0.726174 0.168341 0.1620406E+00 0.3969963E+00 0.9026763E+00 0.8359875E+01 0.1027993E-01 0.2044510E+00 -0.3096529E+00 -0.1052019E+00
93 1.188500 -1.056019 3.058156 0.1708419E+00 0.7093027E+00 0.1678440E+01 0.5110211E+01 0.2201652E-01 0.2692457E+00 -0.3611658E+00 -0.9192005E-01
95 1.414397 0.672243 3.056950 0.1163175E+00 0.4898066E+00 0.7373045E+00 0.3899391E+01 0.3079542E-01 0.1612156E+00 -0.1999795E+00 -0.3876392E-01
96 1.192453 1.419108 1.716513 0.3663601E-01 0.1378884E+00 0.4301006E-01 0.2019603E+01 0.1686996E+00 0.3458471E-01 -0.3469734E-01 -0.1126247E-03
97 1.045108 2.161158 0.133151 0.6316130E-01 0.2417153E+00 0.1658386E+00 0.2855798E+01 0.2011801E-01 0.6904797E-01 -0.7766711E-01 -0.8619141E-02
98 1.534602 -2.372843 2.405297 0.1918427E+00 0.7288990E+00 0.1978765E+01 0.6032830E+01 0.5293776E-01 0.3047050E+00 -0.4271852E+00 -0.1224802E+00
99 1.167392 3.232667 0.881526 0.7128438E-01 0.2817429E+00 0.2278605E+00 0.2997443E+01 0.5734964E-02 0.8214498E-01 -0.9385425E-01 -0.1170927E-01
100 1.152209 4.208572 -0.234440 0.2409255E+00 0.8943268E+00 0.3161300E+01 0.7187671E+01 0.2783942E-01 0.4168931E+00 -0.6102045E+00 -0.1933114E+00
102 2.272293 1.079475 0.502377 0.4499055E-01 0.1743980E+00 0.7391514E-01 0.2248746E+01 0.5499773E-01 0.4540704E-01 -0.4721457E-01 -0.1807534E-02
103 2.331791 1.538634 2.579451 0.8759806E-01 0.3509827E+00 0.3718430E+00 0.3392227E+01 0.2183708E-01 0.1081060E+00 -0.1284663E+00 -0.2036032E-01
105 2.755091 -1.567237 -0.061785 0.1192818E+00 0.5075874E+00 0.7977949E+00 0.3923975E+01 0.2672831E-01 0.1675879E+00 -0.2082790E+00 -0.4069107E-01
106 3.318826 0.100683 0.294307 0.1647999E+00 0.7065075E+00 0.1581432E+01 0.4831606E+01 0.3046984E-01 0.2599832E+00 -0.3433394E+00 -0.8335628E-01
107 3.387190 1.233065 1.450581 0.2018749E+00 0.7499154E+00 0.2189325E+01 0.6383686E+01 0.5580626E-01 0.3244536E+00 -0.4614283E+00 -0.1369747E+00
108 4.456910 1.103382 0.393578 0.2482785E+00 0.9143101E+00 0.3343175E+01 0.7391821E+01 0.5116314E-02 0.4339857E+00 -0.6393939E+00 -0.2054082E+00
109 -2.727438 -1.638394 -0.192947 0.8988981E-01 0.4085624E+00 0.4732634E+00 0.3042325E+01 0.2660371E-01 0.1198845E+00 -0.1376285E+00 -0.1774394E-01
110 -0.053844 0.006245 -0.989916 0.2116485E+00 0.6174989E+00 0.1800497E+01 0.8388203E+01 0.2137781E-02 0.3187376E+00 -0.4831004E+00 -0.1643628E+00
111 0.980491 -2.353111 3.819124 0.2469891E+00 0.8924031E+00 0.3261357E+01 0.7507841E+01 0.8801031E-02 0.4279013E+00 -0.6327019E+00 -0.2048006E+00
112 1.305782 2.525295 2.401366 0.1924408E+00 0.7247517E+00 0.1978746E+01 0.6098914E+01 0.4886849E-01 0.3049669E+00 -0.4287458E+00 -0.1237789E+00
113 0.937829 3.107325 -1.197179 0.2408124E+00 0.9239559E+00 0.3238847E+01 0.6951736E+01 0.1862831E-01 0.4216217E+00 -0.6122545E+00 -0.1906328E+00
114 1.524744 -3.210641 -0.279063 0.1157803E+00 0.4462375E+00 0.6751138E+00 0.4247220E+01 0.2473326E-01 0.1533425E+00 -0.1951256E+00 -0.4178309E-01
115 1.560057 2.039166 3.821910 0.2461873E+00 0.8874607E+00 0.3231842E+01 0.7508849E+01 0.7628723E-02 0.4255688E+00 -0.6292724E+00 -0.2037036E+00
116 2.224259 -2.607556 0.890898 0.7128943E-01 0.2807201E+00 0.2272994E+00 0.3008718E+01 0.7309769E-02 0.8197867E-01 -0.9377732E-01 -0.1179864E-01
117 2.236324 -2.324275 -1.184629 0.2407548E+00 0.9238077E+00 0.3237698E+01 0.6950081E+01 0.1817708E-01 0.4214904E+00 -0.6120289E+00 -0.1905385E+00
118 3.073161 -3.090240 -0.232599 0.2407709E+00 0.8958685E+00 0.3162137E+01 0.7167631E+01 0.2826354E-01 0.4168637E+00 -0.6097602E+00 -0.1928966E+00
119 2.034951 2.919026 -0.275168 0.1115936E+00 0.4291146E+00 0.6213459E+00 0.4153734E+01 0.2351291E-01 0.1457870E+00 -0.1842952E+00 -0.3850829E-01
120 3.206797 1.895772 0.074658 0.1743352E+00 0.6701489E+00 0.1633322E+01 0.5594361E+01 0.6322366E-01 0.2679021E+00 -0.3682670E+00 -0.1003649E+00
121 -4.277405 -1.118207 -0.287595 0.2139294E+00 0.7885907E+00 0.2435607E+01 0.6686707E+01 0.3030182E-01 0.3511432E+00 -0.5051388E+00 -0.1539956E+00
122 -3.261671 -0.818752 -1.356694 0.2173134E+00 0.8143766E+00 0.2554182E+01 0.6646588E+01 0.2180852E-01 0.3612639E+00 -0.5189335E+00 -0.1576697E+00
123 -0.620272 -3.535507 1.443603 0.1938246E+00 0.7297329E+00 0.2025912E+01 0.6130048E+01 0.5465123E-01 0.3080096E+00 -0.4335859E+00 -0.1255763E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
68 -0.503338 1.932684 1.414586 0.4092088E-02 0.1660737E-01 0.1660781E-03 0.4343975E+00 -0.5198526E+00 0.3068486E-02 -0.1985130E-02 0.1083356E-02
69 0.008042 0.010210 1.892665 0.3998598E-02 0.1560372E-01 0.8695950E-04 0.4448682E+00 -0.1634422E-01 0.2889853E-02 -0.1878776E-02 0.1011077E-02
82 1.933493 -0.507855 1.416744 0.4104579E-02 0.1677737E-01 0.1652759E-03 0.4321856E+00 -0.5575308E+00 0.3098351E-02 -0.2002359E-02 0.1095992E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 76 1 13 2.464224 2.465628 29
2 60 1 24 1.834229 1.834298 23
3 123 1 33 1.822698 1.823084 24
4 73 1 39 1.872901 1.873398 25
5 65 1 41 1.733243 1.733254 23
6 118 2 5 1.742652 1.742673 22
7 97 3 15 2.286167 2.287234 30
8 113 3 23 1.741763 1.741780 23
9 77 3 25 1.980458 1.980657 25
10 100 3 26 1.742477 1.742496 23
11 119 3 34 2.039717 2.040531 25
12 99 3 40 2.227635 2.228173 27
13 67 4 16 2.473649 2.475247 29
14 56 4 21 1.737800 1.737824 25
15 64 4 22 1.866438 1.866830 24
16 55 4 27 2.070610 2.070848 27
17 50 4 35 1.787359 1.787589 24
18 53 4 38 2.092009 2.092816 28
19 90 5 13 2.278182 2.279346 31
20 105 5 18 1.995180 1.995419 24
21 117 5 28 1.741891 1.741901 22
22 116 5 29 2.228564 2.229066 27
23 114 5 39 2.024626 2.025445 25
24 115 6 8 1.734348 1.734358 22
25 96 6 15 2.514643 2.515787 33
26 95 6 20 2.011819 2.012111 30
27 83 6 27 1.833318 1.833694 24
28 103 6 31 2.132007 2.132983 27
29 112 6 40 1.829984 1.830433 23
30 52 7 9 1.733132 1.733141 22
31 58 7 16 2.437504 2.439202 28
32 62 7 25 1.880327 1.880462 25
33 47 7 32 1.830979 1.831293 24
34 51 7 38 1.823157 1.823542 28
35 48 10 16 2.381890 2.383678 30
36 122 10 17 1.782122 1.782146 23
37 109 10 24 2.094660 2.094779 25
38 45 10 32 2.130944 2.131625 28
39 49 10 35 2.474579 2.475037 30
40 121 10 37 1.789210 1.789232 24
41 87 11 13 2.485265 2.486586 30
42 111 11 19 1.733063 1.733073 22
43 93 11 20 1.860193 1.860624 24
44 70 11 22 1.997673 1.998001 26
45 98 11 29 1.830976 1.831444 23
46 75 11 33 2.098236 2.099109 27
47 102 12 15 2.423754 2.425449 27
48 106 12 18 1.869581 1.869742 24
49 108 12 30 1.730263 1.730273 22
50 107 12 31 1.807961 1.808259 23
51 120 12 34 1.864466 1.864978 25
52 92 13 36 1.758895 1.758933 25
53 43 14 17 3.214901 3.291170 35
54 78 14 23 3.106194 3.156565 35
55 91 14 28 3.124132 3.181179 35
56 110 14 36 1.638033 1.638039 21
57 80 15 36 1.766258 1.766290 26
58 71 16 36 1.750467 1.750539 25

Timing

Factor
Cpu 101865.85
System 383.96
Elapsed 102912.46


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