GENERAL INFO

Title: /AsTaW As01Ta06W06O40-1H-iso-20162893
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114755
Program: ADF 2019
Author: Buils, Jordi
Formula: HAsO40Ta6W6
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( PBEc PBEx )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM
Temperature 298.150000 K
Pressure 1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: -8
Multiplicity: 1

Solvation input

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

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.76
System 0.05
Elapsed 1.54

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.49
System 0.05
Elapsed 2.25

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.68
System 0.08
Elapsed 3.38

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.99
System 0.06
Elapsed 2.22

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.68
System 0.07
Elapsed 3.35

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -388.6700 eV
Kinetic Energy 431.9830 eV
Coulomb (Steric+OrbInt) Energy -18.3956 eV
XC Energy -435.3845 eV
Solvation -75.7271 eV
Total Bonding Energy -486.1941 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000063140
Orthogonalized Fragments: 0.00044254466405
SCF: 0.00031619026859

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
-13.67501108 -1.94628788 1.60116664 13.90531190

Quadrupole moment

XX YY ZZ XY XZ YZ
27.74401462 -50.80437669 -24.77107512 3.40247121 -24.55594156 -31.14648583

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.886860 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.761 42.017 238.740 330.518
Internal Energy (kcal.mol-1): 0.889 0.889 128.485 130.263
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 228.778 234.739
G (kJ.mol-1 // kcal.mol-1) -46775.4 // -11179.6

QTAIM

Geometry in the CP search

Atom x y z
W 0.116826 -2.556536 2.550514
W 2.568534 -2.553018 0.093343
W -2.481046 2.526338 0.096366
W -2.581758 -2.551475 -0.142058
W -2.559242 0.120121 2.570231
W 2.597458 0.119044 -2.592575
Ta -0.116017 -2.579303 -2.597844
Ta 0.171113 2.585588 -2.639227
Ta -0.035781 2.604174 2.621552
Ta 2.605325 2.623811 -0.088371
Ta -2.553300 -0.117505 -2.652337
Ta 2.604773 -0.058288 2.597042
O 0.959215 -0.950183 0.986415
O -1.001260 -0.976304 -1.011157
O 0.996610 0.982569 -1.009907
O -0.985832 1.027267 0.926546
O -2.995053 -1.133154 1.145784
O 3.054208 -1.187421 -1.155681
O -3.026708 1.199016 -1.094886
O 3.117063 1.192626 1.207256
O 1.221658 -1.159075 -3.028258
O 1.200291 1.209015 3.177272
O -1.187899 1.201133 -3.077911
O -1.181978 -1.161415 3.023284
O -1.195757 3.065305 -1.127965
O -1.158448 -2.970372 1.139695
O 1.207537 3.146441 1.221275
O 1.166109 -3.022584 -1.105057
O 3.417313 -1.598191 1.514144
O -3.480893 -1.548900 -1.478176
O 3.474005 1.454180 -1.564212
O -3.429858 1.498241 1.509544
O 1.454572 -1.575632 3.451789
O 1.607862 1.478568 -3.522382
O -1.575118 1.478374 3.443061
O -1.564617 -1.576944 -3.526036
O -1.576056 -3.473407 -1.477098
O -1.606924 3.427875 1.500683
O 1.483655 -3.444167 1.515199
O 1.562347 3.477080 -1.563886
O -0.265876 -3.797134 3.724138
O 0.250022 -3.866991 -3.788114
O -0.174700 3.839394 -3.870871
O 0.151805 3.870095 3.874178
O 3.752481 -3.804049 -0.222870
O 3.897999 3.841274 0.169832
O -3.854904 3.827807 -0.194943
O -3.786544 -3.752024 0.277253
O -3.873309 0.239265 -3.812283
O -3.805205 -0.238303 3.743132
O 3.868395 0.142432 3.854769
O 3.830847 -0.270542 -3.772727
As 0.000104 0.004211 -0.046227
H -4.433943 3.655668 -0.964939

Total CPs

Type CP Number
3,-3 54
3,+1 38
3,-1 78
3,+3 12

CP type: (3,-3) Atom

CP # x y z rho
1 0.116826 -2.556536 2.550514 0.4361414E+07
2 2.568534 -2.553018 0.093343 0.4361414E+07
3 -2.481046 2.526338 0.096366 0.4361413E+07
4 -2.581758 -2.551475 -0.142058 0.4361415E+07
5 -2.559242 0.120121 2.570231 0.4361414E+07
6 2.597458 0.119044 -2.592575 0.4361414E+07
7 -0.116017 -2.579303 -2.597844 0.3882646E+07
8 0.171113 2.585588 -2.639227 0.3882646E+07
9 -0.035781 2.604174 2.621552 0.3882647E+07
10 2.605325 2.623811 -0.088371 0.3882647E+07
11 -2.553300 -0.117505 -2.652337 0.3882646E+07
12 2.604773 -0.058288 2.597042 0.3882647E+07
13 0.959215 -0.950183 0.986415 0.3190359E+03
14 -1.001260 -0.976304 -1.011157 0.3190061E+03
15 0.996610 0.982569 -1.009907 0.3190341E+03
16 -0.985832 1.027267 0.926546 0.3190061E+03
17 -2.995053 -1.133154 1.145784 0.3188608E+03
18 3.054208 -1.187421 -1.155681 0.3188525E+03
19 -3.026708 1.199016 -1.094886 0.3189557E+03
20 3.117063 1.192626 1.207256 0.3188159E+03
21 1.221658 -1.159075 -3.028258 0.3188417E+03
22 1.200291 1.209015 3.177272 0.3188135E+03
23 -1.187899 1.201133 -3.077911 0.3188170E+03
24 -1.181978 -1.161415 3.023284 0.3188523E+03
25 -1.195757 3.065305 -1.127965 0.3189301E+03
26 -1.158448 -2.970372 1.139695 0.3188633E+03
27 1.207537 3.146441 1.221275 0.3188068E+03
28 1.166109 -3.022584 -1.105057 0.3188622E+03
29 3.417313 -1.598191 1.514144 0.3189150E+03
30 -3.480893 -1.548900 -1.478176 0.3189237E+03
31 3.474005 1.454180 -1.564212 0.3189210E+03
32 -3.429858 1.498241 1.509544 0.3189399E+03
33 1.454572 -1.575632 3.451789 0.3189354E+03
34 1.607862 1.478568 -3.522382 0.3188910E+03
35 -1.575118 1.478374 3.443061 0.3189253E+03
36 -1.564617 -1.576944 -3.526036 0.3188631E+03
37 -1.576056 -3.473407 -1.477098 0.3189109E+03
38 -1.606924 3.427875 1.500683 0.3189761E+03
39 1.483655 -3.444167 1.515199 0.3189201E+03
40 1.562347 3.477080 -1.563886 0.3188647E+03
41 -0.265876 -3.797134 3.724138 0.3192556E+03
42 0.250022 -3.866991 -3.788114 0.3191181E+03
43 -0.174700 3.839394 -3.870871 0.3191221E+03
44 0.151805 3.870095 3.874178 0.3191189E+03
45 3.752481 -3.804049 -0.222870 0.3192473E+03
46 3.897999 3.841274 0.169832 0.3191020E+03
47 -3.854904 3.827807 -0.194943 0.3187034E+03
48 -3.786544 -3.752024 0.277253 0.3192453E+03
49 -3.873309 0.239265 -3.812283 0.3191168E+03
50 -3.805205 -0.238303 3.743132 0.3192627E+03
51 3.868395 0.142432 3.854769 0.3191058E+03
52 3.830847 -0.270542 -3.772727 0.3192481E+03
53 0.000104 0.004211 -0.046227 0.4276086E+05
54 -4.433943 3.655668 -0.964939 0.4606249E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -2.212009 -1.037131 -1.456715 0.2604806E-01 0.9987143E-01 0.1207246E-01 0.1579298E+01 -0.2447677E+01 0.2321719E-01 -0.2146652E-01 0.1750670E-02
56 -2.167937 1.073139 1.373544 0.2866190E-01 0.1121703E+00 0.1640896E-01 0.1649087E+01 -0.3104855E+01 0.2640249E-01 -0.2476241E-01 0.1640082E-02
61 0.522142 -1.656948 -0.554744 0.8747973E-02 0.3313638E-01 0.9194018E-03 0.7723612E+00 -0.1503718E+01 0.6589116E-02 -0.4894137E-02 0.1694980E-02
62 -2.965099 -0.204089 -0.229460 0.5530926E-02 0.2278404E-01 0.5076523E-03 0.5231732E+00 -0.1803681E+01 0.4294006E-02 -0.2892003E-02 0.1402003E-02
63 -1.074202 -2.198728 -1.428888 0.2580710E-01 0.9874135E-01 0.1206252E-01 0.1572822E+01 -0.2603014E+01 0.2292783E-01 -0.2117032E-01 0.1757507E-02
66 -1.680115 0.513550 -0.594470 0.8851062E-02 0.3491424E-01 0.9810641E-03 0.7474857E+00 -0.1454827E+01 0.6906453E-02 -0.5084345E-02 0.1822108E-02
69 -0.550898 0.562661 -1.711578 0.8326886E-02 0.3077693E-01 0.7844761E-03 0.7659356E+00 -0.1490467E+01 0.6111703E-02 -0.4529173E-02 0.1582530E-02
72 -0.229394 -2.935203 -0.221973 0.5717315E-02 0.2326649E-01 0.5482377E-03 0.5414219E+00 -0.1938990E+01 0.4402622E-02 -0.2988623E-02 0.1413999E-02
75 -1.758695 -1.737905 1.755200 0.1257654E-01 0.6314724E-01 0.2645173E-02 0.7422111E+00 -0.1242888E+01 0.1247740E-01 -0.9167985E-02 0.3309412E-02
78 -1.990271 2.002243 2.021576 0.1211737E-01 0.5598051E-01 0.1699880E-02 0.7869071E+00 -0.1061092E+01 0.1116556E-01 -0.8335998E-02 0.2829565E-02
79 0.530518 0.607594 1.723973 0.6910312E-02 0.2529848E-01 0.4905884E-03 0.6828861E+00 -0.1401739E+01 0.4936245E-02 -0.3547871E-02 0.1388374E-02
84 0.540454 -0.566887 -1.690189 0.8591176E-02 0.3246254E-01 0.8777305E-03 0.7649828E+00 -0.1497058E+01 0.6445144E-02 -0.4774653E-02 0.1670492E-02
86 -1.665948 -0.504104 0.511544 0.8704650E-02 0.3377978E-01 0.9295726E-03 0.7514070E+00 -0.1469856E+01 0.6687562E-02 -0.4930178E-02 0.1757383E-02
89 0.162938 -2.927129 0.181297 0.5849304E-02 0.2403274E-01 0.6589010E-03 0.5444819E+00 -0.2978152E+01 0.4550682E-02 -0.3093178E-02 0.1457504E-02
90 -1.763105 1.783750 -1.775210 0.1149704E-01 0.5444799E-01 0.1999348E-02 0.7412104E+00 -0.1273125E+01 0.1075622E-01 -0.7900450E-02 0.2855773E-02
93 -0.492568 1.706455 -0.622084 0.8411326E-02 0.3278742E-01 0.8625399E-03 0.7311616E+00 -0.1450971E+01 0.6463441E-02 -0.4730027E-02 0.1733414E-02
98 -0.087418 -0.093680 -2.957258 0.4880618E-02 0.1852229E-01 0.4207038E-03 0.5224481E+00 -0.7221401E+01 0.3490254E-02 -0.2349936E-02 0.1140319E-02
99 -1.193729 -1.315427 -2.238396 0.2536473E-01 0.9461037E-01 0.1339484E-01 0.1594868E+01 -0.1137064E+02 0.2205552E-01 -0.2045845E-01 0.1597070E-02
103 -0.999818 1.481511 2.164244 0.2364035E-01 0.8858901E-01 0.9166778E-02 0.1514688E+01 -0.2257648E+01 0.2035587E-01 -0.1856448E-01 0.1791388E-02
106 1.453070 -0.983840 2.193433 0.2465273E-01 0.9421319E-01 0.1005869E-01 0.1527367E+01 -0.2133573E+01 0.2169795E-01 -0.1984261E-01 0.1855346E-02
109 -0.546522 -1.640343 0.508321 0.8883182E-02 0.3471969E-01 0.9839421E-03 0.7562261E+00 -0.1472633E+01 0.6880611E-02 -0.5081301E-02 0.1799310E-02
111 -0.945152 2.199629 1.514736 0.2481890E-01 0.9761232E-01 0.9416088E-02 0.1490777E+01 -0.1756962E+01 0.2233198E-01 -0.2026088E-01 0.2071103E-02
112 1.446429 2.191974 -1.066663 0.2514703E-01 0.9425818E-01 0.1174851E-01 0.1577994E+01 -0.3311639E+01 0.2190715E-01 -0.2024975E-01 0.1657398E-02
113 0.173101 3.036803 -0.143557 0.4721829E-02 0.1832074E-01 0.3671383E-03 0.4998663E+00 -0.2406198E+01 0.3435037E-02 -0.2289889E-02 0.1145148E-02
115 -0.585251 -0.489996 1.657498 0.7968638E-02 0.3082292E-01 0.7452269E-03 0.7107435E+00 -0.1425808E+01 0.6049952E-02 -0.4394175E-02 0.1655777E-02
119 0.090510 -0.067515 3.015552 0.4791208E-02 0.1870173E-01 0.4265030E-03 0.5017334E+00 -0.5441328E+01 0.3507925E-02 -0.2340418E-02 0.1167508E-02
120 0.089878 0.086804 -2.957917 0.4882584E-02 0.1874323E-01 0.4340884E-03 0.5166362E+00 -0.9607831E+01 0.3527348E-02 -0.2368889E-02 0.1158460E-02
123 1.714448 0.574862 0.540937 0.7537514E-02 0.2783159E-01 0.6176737E-03 0.7174451E+00 -0.1445294E+01 0.5470584E-02 -0.3983269E-02 0.1487314E-02
124 0.580362 1.741895 0.528947 0.7255599E-02 0.2657297E-01 0.5568492E-03 0.7051722E+00 -0.1432549E+01 0.5209600E-02 -0.3775957E-02 0.1433642E-02
133 3.013484 0.126606 -0.111823 0.4833696E-02 0.1896947E-01 0.4152392E-03 0.5019843E+00 -0.3169684E+01 0.3558345E-02 -0.2374321E-02 0.1184024E-02
135 1.809945 1.817448 1.834639 0.1091533E-01 0.4801397E-01 0.1544116E-02 0.7708572E+00 -0.1255936E+01 0.9544491E-02 -0.7085490E-02 0.2459001E-02
136 1.685473 -0.553010 -0.557487 0.8225318E-02 0.3147368E-01 0.8035251E-03 0.7338154E+00 -0.1463832E+01 0.6207941E-02 -0.4547463E-02 0.1660479E-02
140 1.311612 -2.168876 1.125573 0.2649578E-01 0.1041814E+00 0.1499834E-01 0.1557582E+01 -0.4315544E+01 0.2412485E-01 -0.2220437E-01 0.1920488E-02
141 2.001690 -2.018606 2.032384 0.1196122E-01 0.5454601E-01 0.1683393E-02 0.7903317E+00 -0.1111952E+01 0.1088723E-01 -0.8137955E-02 0.2749274E-02
144 1.119178 1.382391 -2.238997 0.2503350E-01 0.9563064E-01 0.1168412E-01 0.1543661E+01 -0.2909259E+01 0.2208933E-01 -0.2027100E-01 0.1818333E-02
149 1.778671 -1.774568 -1.753636 0.1197094E-01 0.5839929E-01 0.2267947E-02 0.7391844E+00 -0.1252817E+01 0.1153187E-01 -0.8463928E-02 0.3067947E-02
154 2.166855 -1.008066 1.461080 0.2488509E-01 0.9515061E-01 0.1085880E-01 0.1536150E+01 -0.2408931E+01 0.2194867E-01 -0.2010968E-01 0.1838984E-02
159 2.203054 1.471434 -1.006983 0.2483329E-01 0.9541083E-01 0.1035392E-01 0.1526649E+01 -0.2156003E+01 0.2197092E-01 -0.2008914E-01 0.1881782E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
57 -4.301610 3.691359 -0.792130 0.3348110E+00 -0.1756116E+01 0.6345303E+01 -0.6334702E+01 0.1577841E-02 0.1708336E+00 -0.7806961E+00 -0.6098625E+00
58 -1.740184 0.565577 1.713917 0.4132118E-01 0.1646639E+00 0.6322830E-01 0.2066820E+01 0.2157149E-01 0.4162443E-01 -0.4208288E-01 -0.4584512E-03
59 -3.218165 3.201057 -0.077758 0.1541540E+00 0.5844954E+00 0.1253546E+01 0.5225044E+01 0.1103813E+00 0.2246665E+00 -0.3032091E+00 -0.7854264E-01
60 -3.029908 -0.871326 -2.024752 0.1020456E+00 0.4223611E+00 0.5550488E+00 0.3635688E+01 0.3742071E-02 0.1343757E+00 -0.1631612E+00 -0.2878545E-01
65 -3.232303 -3.199735 0.083592 0.2347745E+00 0.8620445E+00 0.2964981E+01 0.7142247E+01 0.1058423E-02 0.4002130E+00 -0.5849149E+00 -0.1847019E+00
68 -3.008106 0.852444 1.997342 0.1424263E+00 0.5578035E+00 0.1062196E+01 0.4798611E+01 0.5127621E-01 0.2044956E+00 -0.2695404E+00 -0.6504478E-01
70 -2.965596 1.969223 0.846763 0.1285639E+00 0.5018179E+00 0.8402701E+00 0.4497098E+01 0.2676229E-01 0.1776665E+00 -0.2298785E+00 -0.5221201E-01
73 -3.046714 -2.005621 -0.855233 0.1614507E+00 0.6261700E+00 0.1382400E+01 0.5268100E+01 0.3705293E-01 0.2418086E+00 -0.3270747E+00 -0.8526611E-01
74 -2.784752 -1.795202 0.542838 0.1335479E+00 0.5566083E+00 0.9808321E+00 0.4319749E+01 0.1145550E-01 0.1929517E+00 -0.2467514E+00 -0.5379964E-01
76 0.031506 -2.926888 0.046599 0.5874759E-02 0.2330753E-01 0.7667866E-03 0.5655012E+00 0.2363142E+01 0.4433774E-02 -0.3040664E-02 0.1393109E-02
77 -2.757207 1.808754 -0.540070 0.1709723E+00 0.7271517E+00 0.1686807E+01 0.4991116E+01 0.2988387E-01 0.2724127E+00 -0.3630375E+00 -0.9062479E-01
80 -2.794846 0.575876 -1.831271 0.9402852E-01 0.4044097E+00 0.4890841E+00 0.3313021E+01 0.3632173E-02 0.1232274E+00 -0.1453523E+00 -0.2212494E-01
81 -2.022989 0.845793 3.021097 0.1636020E+00 0.6411442E+00 0.1432576E+01 0.5259833E+01 0.3860309E-01 0.2473703E+00 -0.3344546E+00 -0.8708429E-01
82 -1.824278 0.583461 -2.868553 0.1381038E+00 0.5804634E+00 0.1089052E+01 0.4380406E+01 0.1769076E-01 0.2026883E+00 -0.2602607E+00 -0.5757245E-01
83 -0.847505 2.004112 3.041251 0.1002460E+00 0.4169712E+00 0.5373122E+00 0.3575081E+01 0.7808463E-02 0.1316079E+00 -0.1589731E+00 -0.2736514E-01
85 -2.002367 2.990324 0.849445 0.1668001E+00 0.6696807E+00 0.1516182E+01 0.5200829E+01 0.1786891E-01 0.2567341E+00 -0.3460479E+00 -0.8931388E-01
87 -1.822291 -2.757717 0.538991 0.1333747E+00 0.5562575E+00 0.9784443E+00 0.4313134E+01 0.1175309E-01 0.1926768E+00 -0.2462892E+00 -0.5361243E-01
88 -2.034128 -3.028024 -0.853681 0.1565343E+00 0.6079184E+00 0.1293356E+01 0.5153673E+01 0.3493902E-01 0.2318619E+00 -0.3117443E+00 -0.7988233E-01
91 -1.701182 1.743881 0.500837 0.6198356E-01 0.2480913E+00 0.1646491E+00 0.2696471E+01 0.2696358E-01 0.6922234E-01 -0.7642186E-01 -0.7199520E-02
92 -1.787675 2.799036 -0.560072 0.1754803E+00 0.7254305E+00 0.1744812E+01 0.5224738E+01 0.2453731E-01 0.2788294E+00 -0.3763012E+00 -0.9747180E-01
94 -1.754821 -1.727939 -0.565948 0.4644429E-01 0.1895492E+00 0.8621638E-01 0.2181616E+01 0.1642080E-01 0.4882169E-01 -0.5025608E-01 -0.1434385E-02
97 -2.021145 -0.892396 -3.104412 0.1334843E+00 0.5343521E+00 0.9627187E+00 0.4496099E+01 0.8693308E-02 0.1891628E+00 -0.2447376E+00 -0.5557481E-01
100 -1.737132 -0.532998 -1.792368 0.4323649E-01 0.1867723E+00 0.8356483E-01 0.1965100E+01 0.1485577E-01 0.4642147E-01 -0.4614988E-01 0.2715946E-03
101 -1.823215 -0.563164 2.793969 0.1419899E+00 0.5921390E+00 0.1119626E+01 0.4497301E+01 0.1322529E-01 0.2096493E+00 -0.2712638E+00 -0.6161455E-01
104 0.831347 -2.021450 3.017206 0.1650304E+00 0.6456138E+00 0.1458168E+01 0.5299649E+01 0.4222216E-01 0.2501659E+00 -0.3389283E+00 -0.8876245E-01
105 -0.886285 -3.038267 -1.997866 0.1085097E+00 0.4450678E+00 0.6304980E+00 0.3822094E+01 0.6180242E-02 0.1450567E+00 -0.1788466E+00 -0.3378981E-01
107 -0.562290 -2.759561 1.796939 0.1380806E+00 0.5819382E+00 0.1061803E+01 0.4368080E+01 0.1070479E-01 0.2029044E+00 -0.2603242E+00 -0.5741985E-01
108 1.729954 -1.717091 0.530037 0.4206015E-01 0.1674155E+00 0.6598493E-01 0.2093802E+01 0.3539795E-01 0.4250820E-01 -0.4316253E-01 -0.6543264E-03
114 0.625582 2.882443 1.874009 0.1364358E+00 0.5752815E+00 0.1059670E+01 0.4331252E+01 0.1539772E-01 0.1997006E+00 -0.2555809E+00 -0.5588025E-01
117 -0.883673 -2.039029 -3.077800 0.1253625E+00 0.5101650E+00 0.8500336E+00 0.4241460E+01 0.9664042E-02 0.1751877E+00 -0.2228341E+00 -0.4764643E-01
118 -0.573853 -1.812844 2.784873 0.1320124E+00 0.5492608E+00 0.9551695E+00 0.4293971E+01 0.1022960E-01 0.1898147E+00 -0.2423142E+00 -0.5249950E-01
121 -0.549954 2.827797 -1.843812 0.9340813E-01 0.4028479E+00 0.4839775E+00 0.3289374E+01 0.2679574E-02 0.1223545E+00 -0.1439971E+00 -0.2164256E-01
122 -0.862814 3.031963 2.029575 0.9442486E-01 0.3960039E+00 0.4759538E+00 0.3407148E+01 0.7973571E-02 0.1222191E+00 -0.1454373E+00 -0.2321817E-01
125 -0.549828 1.848497 -2.862770 0.1231156E+00 0.5296967E+00 0.8664224E+00 0.3963764E+01 0.1811531E-01 0.1757658E+00 -0.2191075E+00 -0.4334164E-01
126 -0.545721 -1.736979 -1.766503 0.4275538E-01 0.1839054E+00 0.8087517E-01 0.1958860E+01 0.1668952E-01 0.4566109E-01 -0.4534585E-01 0.3152445E-03
128 -0.482824 -0.468622 -0.510557 0.1844415E+00 0.4994604E+00 0.1318721E+01 0.8245367E+01 0.5526299E-02 0.2548365E+00 -0.3848079E+00 -0.1299714E+00
129 -0.496671 1.779131 1.737430 0.3552118E-01 0.1491239E+00 0.5111471E-01 0.1773692E+01 0.1450440E-01 0.3587481E-01 -0.3446865E-01 0.1406164E-02
130 0.525413 -1.717506 1.731252 0.4644954E-01 0.1884187E+00 0.8597475E-01 0.2195120E+01 0.2300599E-01 0.4863652E-01 -0.5016836E-01 -0.1531842E-02
131 -0.013849 3.259483 -3.301122 0.2119451E+00 0.7966427E+00 0.2423935E+01 0.6517113E+01 0.8998386E-02 0.3490992E+00 -0.4990377E+00 -0.1499385E+00
132 0.064704 3.284832 3.295018 0.2124112E+00 0.7891953E+00 0.2413751E+01 0.6602743E+01 0.1497897E-02 0.3486515E+00 -0.5000041E+00 -0.1513526E+00
134 0.460618 -0.457080 0.451727 0.1846090E+00 0.4936087E+00 0.1307638E+01 0.8355746E+01 0.3207170E-02 0.2541210E+00 -0.3848398E+00 -0.1307188E+00
137 0.480102 0.474777 -0.512487 0.1867036E+00 0.5064492E+00 0.1355927E+01 0.8298480E+01 0.2836757E-02 0.2595231E+00 -0.3924340E+00 -0.1329108E+00
139 1.743394 -0.488197 1.753180 0.3799596E-01 0.1619802E+00 0.6100227E-01 0.1826895E+01 0.9895047E-02 0.3932673E-01 -0.3815842E-01 0.1168318E-02
142 0.563061 -2.803278 -1.804734 0.1136901E+00 0.4925948E+00 0.7403511E+00 0.3732456E+01 0.1934735E-01 0.1587070E+00 -0.1942653E+00 -0.3555828E-01
143 0.844333 -3.012033 1.988341 0.1474555E+00 0.5775067E+00 0.1146034E+01 0.4910861E+01 0.5010283E-01 0.2144201E+00 -0.2844635E+00 -0.7004340E-01
145 0.567389 1.744390 -1.784484 0.4187907E-01 0.1800688E+00 0.7704395E-01 0.1932723E+01 0.2899005E-01 0.4451244E-01 -0.4400767E-01 0.5047718E-03
146 0.621726 1.858808 2.907009 0.1380260E+00 0.5798058E+00 0.1086259E+01 0.4381259E+01 0.1703994E-01 0.2024793E+00 -0.2600071E+00 -0.5752781E-01
147 0.930590 1.992329 -3.093153 0.1164407E+00 0.4746559E+00 0.7321411E+00 0.4030966E+01 0.1543727E-01 0.1588311E+00 -0.1989981E+00 -0.4016708E-01
150 0.592674 -1.823828 -2.814329 0.1195605E+00 0.5132240E+00 0.8167175E+00 0.3896001E+01 0.1778985E-01 0.1688507E+00 -0.2093954E+00 -0.4054472E-01
151 0.908389 3.047420 -2.059018 0.1321517E+00 0.5381392E+00 0.9521702E+00 0.4390422E+01 0.1550140E-01 0.1881340E+00 -0.2417331E+00 -0.5359916E-01
153 1.991925 -0.857181 3.034906 0.9772038E-01 0.4061223E+00 0.5081541E+00 0.3517749E+01 0.8921245E-02 0.1272136E+00 -0.1528966E+00 -0.2568299E-01
155 1.861138 -0.561525 -2.809998 0.1455683E+00 0.6054500E+00 0.1173429E+01 0.4584721E+01 0.8733437E-02 0.2165675E+00 -0.2817724E+00 -0.6520498E-01
156 1.760719 0.539261 -1.765449 0.4473560E-01 0.1808835E+00 0.7806437E-01 0.2147680E+01 0.2853313E-01 0.4633392E-01 -0.4744696E-01 -0.1113038E-02
157 1.856228 0.614082 2.895606 0.1263287E+00 0.5360816E+00 0.9078249E+00 0.4088391E+01 0.2018825E-01 0.1806682E+00 -0.2273161E+00 -0.4664783E-01
158 2.059702 0.843510 -3.072428 0.1513261E+00 0.5864210E+00 0.1199257E+01 0.5049637E+01 0.3123473E-01 0.2211207E+00 -0.2956362E+00 -0.7451546E-01
160 1.983604 -3.007225 0.846242 0.1246147E+00 0.4854999E+00 0.7894218E+00 0.4412716E+01 0.2569934E-01 0.1701822E+00 -0.2189894E+00 -0.4880722E-01
161 1.815821 -2.790239 -0.544964 0.1549061E+00 0.6447264E+00 0.1346582E+01 0.4775500E+01 0.7301420E-02 0.2357415E+00 -0.3103014E+00 -0.7455991E-01
162 1.760981 1.765935 -0.533744 0.3740634E-01 0.1595859E+00 0.5852214E-01 0.1806595E+01 0.2242534E-01 0.3861044E-01 -0.3732441E-01 0.1286030E-02
163 2.810633 -1.822190 -0.574056 0.1501695E+00 0.6226039E+00 0.1257222E+01 0.4695742E+01 0.1700731E-01 0.2255835E+00 -0.2955160E+00 -0.6993249E-01
164 2.867350 0.607227 1.854308 0.1403989E+00 0.5895233E+00 0.1125389E+01 0.4433212E+01 0.1481332E-01 0.2071489E+00 -0.2669170E+00 -0.5976812E-01
165 3.049479 0.831380 -2.032258 0.1600980E+00 0.6294096E+00 0.1368764E+01 0.5168007E+01 0.4203531E-01 0.2404347E+00 -0.3235169E+00 -0.8308226E-01
166 3.207937 -3.228836 -0.076629 0.2351737E+00 0.8576907E+00 0.2961472E+01 0.7198859E+01 0.5875742E-02 0.4002149E+00 -0.5860071E+00 -0.1857922E+00
167 3.004606 -2.033426 0.852099 0.1556304E+00 0.6155378E+00 0.1294567E+01 0.5040988E+01 0.3613256E-01 0.2318779E+00 -0.3098714E+00 -0.7799346E-01
168 3.050724 2.000148 -0.865276 0.1011666E+00 0.4162279E+00 0.5441115E+00 0.3636446E+01 0.6132587E-02 0.1324376E+00 -0.1608182E+00 -0.2838061E-01
169 2.867673 1.861968 0.598027 0.1206189E+00 0.5150168E+00 0.8248873E+00 0.3939891E+01 0.2587158E-01 0.1703824E+00 -0.2120106E+00 -0.4162819E-01
170 3.300090 3.278174 0.049607 0.2103603E+00 0.7836315E+00 0.2369438E+01 0.6542958E+01 0.3706432E-02 0.3442414E+00 -0.4925749E+00 -0.1483335E+00
171 3.021072 -0.871028 2.018617 0.1073627E+00 0.4437286E+00 0.6223643E+00 0.3766331E+01 0.4757487E-02 0.1435893E+00 -0.1762464E+00 -0.3265714E-01
172 2.822967 -0.574046 -1.828792 0.1220131E+00 0.5067623E+00 0.8013953E+00 0.4081499E+01 0.7806985E-02 0.1706416E+00 -0.2145927E+00 -0.4395105E-01
173 2.045086 3.063967 -0.870008 0.1233608E+00 0.5017431E+00 0.8233903E+00 0.4198498E+01 0.2579404E-02 0.1713975E+00 -0.2173592E+00 -0.4596171E-01
174 -2.774210 -0.547083 1.809260 0.1380081E+00 0.5801899E+00 0.1057216E+01 0.4377410E+01 0.9785525E-02 0.2025204E+00 -0.2599932E+00 -0.5747289E-01
175 -0.476709 0.496742 0.418035 0.1765383E+00 0.4596531E+00 0.1160840E+01 0.8328776E+01 0.1305318E-01 0.2361233E+00 -0.3573334E+00 -0.1212101E+00
176 0.079847 -3.271423 -3.237576 0.2119673E+00 0.7958513E+00 0.2420849E+01 0.6524730E+01 0.3120176E-02 0.3490050E+00 -0.4990472E+00 -0.1500422E+00
177 1.861207 2.891175 0.606105 0.1242766E+00 0.5240043E+00 0.8705383E+00 0.4069996E+01 0.2568826E-01 0.1761964E+00 -0.2213916E+00 -0.4519528E-01
178 3.263573 -0.090602 -3.229898 0.2352821E+00 0.8621007E+00 0.2975668E+01 0.7167538E+01 0.5505798E-02 0.4011476E+00 -0.5867700E+00 -0.1856224E+00
179 -3.262587 0.073394 -3.275673 0.2109080E+00 0.7946286E+00 0.2401500E+01 0.6480434E+01 0.3375376E-02 0.3470022E+00 -0.4953472E+00 -0.1483450E+00
180 -3.232424 -0.072775 3.203899 0.2369539E+00 0.8631043E+00 0.3009593E+01 0.7244188E+01 0.3831577E-02 0.4043711E+00 -0.5929662E+00 -0.1885950E+00
181 -0.089058 -3.226467 3.184275 0.2357195E+00 0.8666060E+00 0.2995179E+01 0.7152382E+01 0.4753860E-02 0.4026967E+00 -0.5887419E+00 -0.1860452E+00
182 3.283992 0.049007 3.272883 0.2104807E+00 0.7855754E+00 0.2374294E+01 0.6532996E+01 0.1581969E-02 0.3447692E+00 -0.4931447E+00 -0.1483754E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
64 -2.313400 -0.013639 -0.041490 0.4748933E-02 0.1974186E-01 0.1776233E-03 0.4683299E+00 -0.4069532E+00 0.3675547E-02 -0.2415630E-02 0.1259917E-02
67 -1.097139 1.138631 -1.178760 0.5078892E-02 0.1919999E-01 0.1348544E-03 0.5385926E+00 -0.3118930E+00 0.3630873E-02 -0.2461747E-02 0.1169125E-02
71 -1.943790 1.962293 1.981944 0.1211250E-01 0.5573947E-01 0.1516040E-02 0.7897804E+00 -0.9266049E+00 0.1112416E-01 -0.8313451E-02 0.2810708E-02
95 -1.105104 -1.067250 1.118336 0.5071210E-02 0.1984341E-01 0.1444144E-03 0.5198159E+00 -0.1371339E+00 0.3737023E-02 -0.2513194E-02 0.1223829E-02
96 -0.015458 0.079813 2.348807 0.3972828E-02 0.1565505E-01 0.1070099E-03 0.4386567E+00 -0.2186380E+00 0.2895309E-02 -0.1876854E-02 0.1018455E-02
102 -0.003421 0.002222 -2.395457 0.4334809E-02 0.1702654E-01 0.1410272E-03 0.4664123E+00 -0.2361728E+00 0.3168648E-02 -0.2080661E-02 0.1087987E-02
110 0.084037 2.404304 -0.033645 0.4051528E-02 0.1621674E-01 0.1197990E-03 0.4375365E+00 -0.3264631E+00 0.2998432E-02 -0.1942680E-02 0.1055753E-02
116 -0.016975 -2.274156 -0.018019 0.4816792E-02 0.1964797E-01 0.1728508E-03 0.4818279E+00 -0.3542477E+00 0.3669117E-02 -0.2426242E-02 0.1242875E-02
127 1.141325 -1.111072 -1.128690 0.5125244E-02 0.1948298E-01 0.1388226E-03 0.5388677E+00 -0.1709608E+00 0.3684611E-02 -0.2498477E-02 0.1186134E-02
138 1.113425 1.148213 1.149288 0.4434043E-02 0.1561277E-01 0.9065604E-04 0.5282017E+00 -0.1656822E+00 0.2945740E-02 -0.1988288E-02 0.9574517E-03
148 1.921769 -1.927245 1.948193 0.1192138E-01 0.5385113E-01 0.1317157E-02 0.7960910E+00 -0.8376290E+00 0.1076146E-01 -0.8060128E-02 0.2701328E-02
152 2.370994 0.026399 0.004871 0.4101425E-02 0.1632473E-01 0.1217629E-03 0.4436003E+00 -0.2966846E+00 0.3022524E-02 -0.1963865E-02 0.1058658E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 130 1 13 2.395078 2.397052 28
2 118 1 24 1.963865 1.964281 24
3 107 1 26 1.946277 1.946741 25
4 104 1 33 1.887865 1.888314 26
5 143 1 39 1.930800 1.931369 26
6 181 1 41 1.750125 1.750132 22
7 126 2 14 2.422980 2.424803 27
8 150 2 21 1.997918 1.998205 25
9 142 2 28 2.017116 2.017388 25
10 117 2 36 1.991157 1.991482 23
11 105 2 37 2.046266 2.046576 25
12 176 2 42 1.791331 1.791336 23
13 145 3 15 2.430185 2.432222 29
14 125 3 23 1.988988 1.989170 27
15 121 3 25 2.093413 2.093575 26
16 147 3 34 2.017351 2.017727 25
17 151 3 40 1.971458 1.971789 26
18 131 3 43 1.791246 1.791255 24
19 129 4 16 2.502454 2.504332 29
20 146 4 22 1.945037 1.945232 26
21 114 4 27 1.949530 1.949728 27
22 83 4 35 2.076503 2.076820 29
23 122 4 38 2.098408 2.098619 27
24 132 4 44 1.790759 1.790763 25
25 108 5 13 2.440607 2.442110 27
26 163 5 18 1.913321 1.913762 25
27 161 5 28 1.903536 1.903869 26
28 167 5 29 1.910705 1.911242 25
29 160 5 39 1.998195 1.998767 25
30 166 5 45 1.751228 1.751236 23
31 162 6 15 2.476059 2.478159 29
32 169 6 20 1.997201 1.997371 24
33 177 6 27 1.985479 1.985651 24
34 168 6 31 2.073825 2.074113 25
35 173 6 40 1.998254 1.998568 24
36 170 6 46 1.794406 1.794406 22
37 91 7 16 2.274220 2.275658 27
38 77 7 19 1.865103 1.865626 27
39 92 7 25 1.855111 1.855540 23
40 70 7 32 1.988542 1.989174 25
41 85 7 38 1.883870 1.884523 24
42 59 7 47 1.914724 1.915744 27
43 94 8 14 2.394675 2.396510 27
44 74 8 17 1.959843 1.960266 27
45 87 8 26 1.960657 1.961074 25
46 73 8 30 1.897053 1.897507 26
47 88 8 37 1.908855 1.909340 24
48 65 8 48 1.751756 1.751767 23
49 100 9 14 2.416575 2.418746 27
50 80 9 19 2.093560 2.093709 28
51 82 9 23 1.945312 1.945515 30
52 60 9 30 2.070742 2.071067 27
53 97 9 36 1.967437 1.967724 25
54 179 9 49 1.793093 1.793103 23
55 58 10 16 2.449538 2.450948 31
56 174 10 17 1.946710 1.947166 24
57 101 10 24 1.935058 1.935523 24
58 68 10 32 1.944798 1.945203 28
59 81 10 35 1.890815 1.891276 29
60 180 10 50 1.748310 1.748317 21
61 139 11 13 2.469303 2.471429 29
62 164 11 20 1.938746 1.938944 26
63 157 11 22 1.978710 1.978880 26
64 171 11 29 2.050413 2.050691 24
65 153 11 33 2.087076 2.087383 26
66 182 11 51 1.794131 1.794135 24
67 156 12 15 2.411064 2.412989 28
68 172 12 18 1.995028 1.995444 24
69 155 12 21 1.927753 1.928132 27
70 165 12 31 1.899593 1.900111 25
71 158 12 34 1.921496 1.921976 25
72 178 12 52 1.750937 1.750946 22
73 134 13 53 1.702090 1.702098 21
74 128 14 53 1.701538 1.701540 22
75 137 15 53 1.696729 1.696735 20
76 175 16 53 1.721918 1.721957 22
77 76 26 28 3.231904 3.236915 35
78 57 47 54 0.978678 0.978882 22

Timing

Factor
Cpu 291252.57
System 653.22
Elapsed 293366.65


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