GENERAL INFO

Title: /AsMoW As01Mo07W04O39-3H-iso-14653504
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115879
Program: ADF 2019
Author: Buils, Jordi
Formula: H3AsMo7O39W4
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 0.76
System 0.04
Elapsed 1.67

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.48
System 0.06
Elapsed 2.56

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.58
System 0.06
Elapsed 2.53

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.99
System 0.05
Elapsed 1.24

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.69
System 0.07
Elapsed 3.09

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -351.6635 eV
Kinetic Energy 408.3485 eV
Coulomb (Steric+OrbInt) Energy -125.0428 eV
XC Energy -356.1458 eV
Solvation -18.6966 eV
Total Bonding Energy -443.2001 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000079966
Orthogonalized Fragments: 0.00039405923707
SCF: 0.00022836747008

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
-0.84786282 -2.61152374 -1.43114054 3.09630277

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.17810649 5.66656267 -1.49704336 12.24520544 15.03544372 2.93290105

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 4.438597 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.826 41.018 224.292 314.136
Internal Energy (kcal.mol-1): 0.889 0.889 139.107 140.884
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 219.646 225.607
G (kJ.mol-1 // kcal.mol-1) -42562.2 // -10172.6

QTAIM

Geometry in the CP search

Atom x y z
Mo 0.101389 -2.635141 2.472893
Mo -0.079169 2.568917 2.541653
Mo 2.533030 -2.581474 -0.009015
Mo 2.590122 2.544326 -0.043670
Mo -2.740320 -2.469898 -0.114292
Mo -2.552045 -0.068174 -2.615072
Mo -2.498752 0.091384 2.651119
As -0.068989 -0.062914 -0.052710
W 0.152278 2.527462 -2.500262
W -2.574914 2.476304 0.157144
W 2.537336 -0.193159 2.581896
W 2.635819 0.128087 -2.558936
O 0.957503 -1.006178 0.936856
O -1.079905 -1.003632 -1.013980
O 0.965015 0.925531 -0.999684
O -0.977694 0.959638 0.981158
O -3.044789 -1.142604 1.226747
O 3.109307 -1.105798 -1.139572
O -3.011816 1.086878 -1.133891
O 2.993146 1.199533 1.212808
O 1.378187 -1.212224 -3.102953
O 1.137583 1.195935 2.982004
O -1.129581 1.067177 -3.056000
O -1.152553 -1.138121 3.058278
O -1.162302 2.899840 -1.178762
O -1.188101 -2.977688 1.177288
O 1.128684 3.064753 1.116063
O 1.248803 -3.060998 -1.151969
O 3.421039 -1.462179 1.562335
O -3.568438 -1.520967 -1.471991
O 3.435771 1.553582 -1.474879
O -3.435612 1.497434 1.539404
O 1.452664 -1.479999 3.445317
O 1.544320 1.478047 -3.417131
O -1.532421 1.579405 3.428042
O -1.936115 -1.667311 -3.505436
O -1.647962 -3.547013 -1.379552
O -1.530433 3.415455 1.469011
O 1.563974 -3.421648 1.555903
O 1.519459 3.403078 -1.525859
O -0.220541 -3.800930 3.701392
O 3.901899 -0.074569 -3.724017
O -0.190839 3.706282 -3.722139
O 0.223459 3.790513 3.718102
O 3.794909 -3.746875 -0.218033
O 3.758872 3.767312 0.270166
O -3.768704 3.679425 -0.208686
O -3.936201 -3.644727 0.291549
O -3.779194 0.385822 -3.736554
O -3.698365 -0.193621 3.854981
O 3.698857 0.173193 3.816101
H -1.678458 -2.399384 -2.877057
H -0.679233 -3.405829 -1.219907
H 1.156223 -1.933256 -2.443900

Total CPs

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

CP type: (3,-3) Atom

CP # x y z rho
1 0.101389 -2.635141 2.472893 0.1240648E+06
2 -0.079169 2.568917 2.541653 0.1240649E+06
3 2.533030 -2.581474 -0.009015 0.1240648E+06
4 2.590122 2.544326 -0.043670 0.1240649E+06
5 -2.740320 -2.469898 -0.114292 0.1240649E+06
6 -2.552045 -0.068174 -2.615072 0.1240648E+06
7 -2.498752 0.091384 2.651119 0.1240648E+06
8 -0.068989 -0.062914 -0.052710 0.4276083E+05
9 0.152278 2.527462 -2.500262 0.4361414E+07
10 -2.574914 2.476304 0.157144 0.4361414E+07
11 2.537336 -0.193159 2.581896 0.4361414E+07
12 2.635819 0.128087 -2.558936 0.4361414E+07
13 0.957503 -1.006178 0.936856 0.3190219E+03
14 -1.079905 -1.003632 -1.013980 0.3191067E+03
15 0.965015 0.925531 -0.999684 0.3190037E+03
16 -0.977694 0.959638 0.981158 0.3190056E+03
17 -3.044789 -1.142604 1.226747 0.3190072E+03
18 3.109307 -1.105798 -1.139572 0.3189234E+03
19 -3.011816 1.086878 -1.133891 0.3189413E+03
20 2.993146 1.199533 1.212808 0.3189759E+03
21 1.378187 -1.212224 -3.102953 0.3187342E+03
22 1.137583 1.195935 2.982004 0.3189859E+03
23 -1.129581 1.067177 -3.056000 0.3189847E+03
24 -1.152553 -1.138121 3.058278 0.3190548E+03
25 -1.162302 2.899840 -1.178762 0.3188791E+03
26 -1.188101 -2.977688 1.177288 0.3190595E+03
27 1.128684 3.064753 1.116063 0.3190176E+03
28 1.248803 -3.060998 -1.151969 0.3193129E+03
29 3.421039 -1.462179 1.562335 0.3190677E+03
30 -3.568438 -1.520967 -1.471991 0.3191536E+03
31 3.435771 1.553582 -1.474879 0.3190413E+03
32 -3.435612 1.497434 1.539404 0.3190416E+03
33 1.452664 -1.479999 3.445317 0.3190280E+03
34 1.544320 1.478047 -3.417131 0.3189722E+03
35 -1.532421 1.579405 3.428042 0.3191006E+03
36 -1.936115 -1.667311 -3.505436 0.3188350E+03
37 -1.647962 -3.547013 -1.379552 0.3187967E+03
38 -1.530433 3.415455 1.469011 0.3190403E+03
39 1.563974 -3.421648 1.555903 0.3190967E+03
40 1.519459 3.403078 -1.525859 0.3190363E+03
41 -0.220541 -3.800930 3.701392 0.3194971E+03
42 3.901899 -0.074569 -3.724017 0.3193526E+03
43 -0.190839 3.706282 -3.722139 0.3193678E+03
44 0.223459 3.790513 3.718102 0.3195004E+03
45 3.794909 -3.746875 -0.218033 0.3194653E+03
46 3.758872 3.767312 0.270166 0.3195072E+03
47 -3.768704 3.679425 -0.208686 0.3193580E+03
48 -3.936201 -3.644727 0.291549 0.3194938E+03
49 -3.779194 0.385822 -3.736554 0.3195020E+03
50 -3.698365 -0.193621 3.854981 0.3194991E+03
51 3.698857 0.173193 3.816101 0.3193521E+03
52 -1.678458 -2.399384 -2.877057 0.4407905E+00
53 -0.679233 -3.405829 -1.219907 0.4486366E+00
54 1.156223 -1.933256 -2.443900 0.4346956E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -0.533969 -0.567583 1.680955 0.8262257E-02 0.3202764E-01 0.8176008E-03 0.7265287E+00 -0.1442992E+01 0.6307481E-02 -0.4608053E-02 0.1699428E-02
56 -2.933347 0.147564 0.221102 0.5519271E-02 0.2285063E-01 0.5695457E-03 0.5198179E+00 -0.2459128E+01 0.4303362E-02 -0.2894066E-02 0.1409296E-02
57 -1.691779 0.535433 -0.501253 0.9932832E-02 0.3826949E-01 0.1232799E-02 0.8264481E+00 -0.1511415E+01 0.7696072E-02 -0.5824770E-02 0.1871302E-02
59 -2.933646 -0.200135 -0.129276 0.5544677E-02 0.2288533E-01 0.5803886E-03 0.5230177E+00 -0.2768270E+01 0.4312948E-02 -0.2904564E-02 0.1408385E-02
65 -0.613134 -1.663266 0.515309 0.9061706E-02 0.3443791E-01 0.1041185E-02 0.7881212E+00 -0.1570271E+01 0.6870537E-02 -0.5131596E-02 0.1738941E-02
66 -0.555342 0.506514 -1.691276 0.9147554E-02 0.3554307E-01 0.1051953E-02 0.7757109E+00 -0.1497098E+01 0.7072643E-02 -0.5259518E-02 0.1813125E-02
68 1.073036 -1.368807 2.159595 0.2634118E-01 0.1039600E+00 0.1446144E-01 0.1545748E+01 -0.3562547E+01 0.2402234E-01 -0.2205467E-01 0.1967670E-02
70 1.669654 0.519059 0.527066 0.7577445E-02 0.2984199E-01 0.6860897E-03 0.6750303E+00 -0.1407455E+01 0.5813009E-02 -0.4165520E-02 0.1647489E-02
71 -2.302383 -1.076396 -1.392728 0.2609312E-01 0.1027028E+00 0.1368128E-01 0.1540190E+01 -0.3029411E+01 0.2370804E-01 -0.2174038E-01 0.1967657E-02
72 -2.293378 -2.215581 -2.023295 0.1191256E-01 0.5245788E-01 0.1956548E-02 0.8162274E+00 -0.1328848E+01 0.1052704E-01 -0.7939620E-02 0.2587425E-02
76 -1.059035 2.161738 1.385576 0.2759970E-01 0.1095150E+00 0.1530439E-01 0.1586038E+01 -0.2890934E+01 0.2548978E-01 -0.2360082E-01 0.1888961E-02
77 -1.769218 -1.731831 1.795767 0.1176466E-01 0.5825124E-01 0.2272576E-02 0.7199019E+00 -0.1258299E+01 0.1145584E-01 -0.8348868E-02 0.3106971E-02
79 -1.747121 1.648902 -1.783069 0.1200156E-01 0.5932594E-01 0.2353696E-02 0.7307427E+00 -0.1256829E+01 0.1169399E-01 -0.8556494E-02 0.3137495E-02
80 0.343415 -1.590280 -1.647222 0.5817091E-02 0.2272324E-01 0.5137784E-03 0.5705837E+00 -0.1844799E+01 0.4327436E-02 -0.2974063E-02 0.1353374E-02
81 -1.163713 1.309764 2.183366 0.2651620E-01 0.1070701E+00 0.1684150E-01 0.1517506E+01 -0.9709256E+01 0.2461499E-01 -0.2246247E-01 0.2152527E-02
82 -2.173037 1.027191 1.441268 0.2706920E-01 0.1059995E+00 0.1393394E-01 0.1586481E+01 -0.2626235E+01 0.2467352E-01 -0.2284715E-01 0.1826367E-02
84 0.528240 0.486877 1.660553 0.8088604E-02 0.3198679E-01 0.7948047E-03 0.7021530E+00 -0.1417165E+01 0.6266949E-02 -0.4537201E-02 0.1729748E-02
87 -1.722714 -0.541299 0.566125 0.8739504E-02 0.3316057E-01 0.9299783E-03 0.7705529E+00 -0.1517217E+01 0.6591428E-02 -0.4892712E-02 0.1698715E-02
96 -1.547394 -2.031693 -1.916497 0.1158841E-01 0.5158795E-01 0.1961353E-02 0.7926919E+00 -0.1354883E+01 0.1030188E-01 -0.7706775E-02 0.2595106E-02
99 -0.152042 0.171201 2.914935 0.5258304E-02 0.2161007E-01 0.5547105E-03 0.5070294E+00 -0.4299267E+01 0.4058217E-02 -0.2713917E-02 0.1344300E-02
100 0.061341 -2.945563 0.040615 0.4703893E-02 0.1828276E-01 0.4005053E-03 0.4977377E+00 -0.3958035E+01 0.3426294E-02 -0.2281898E-02 0.1144396E-02
104 -0.182207 -2.323221 -1.106822 0.7108110E-02 0.2780102E-01 0.7469840E-03 0.6513423E+00 -0.1737542E+01 0.5388003E-02 -0.3825750E-02 0.1562253E-02
105 -0.556009 1.584810 -0.550126 0.9558878E-02 0.3721921E-01 0.1132418E-02 0.7971209E+00 -0.1472943E+01 0.7439378E-02 -0.5573952E-02 0.1865426E-02
106 -0.202768 2.892267 0.164406 0.5444793E-02 0.2268722E-01 0.5432687E-03 0.5118400E+00 -0.2177661E+01 0.4265045E-02 -0.2858287E-02 0.1406759E-02
110 -0.335263 -1.295949 -2.724841 0.3427209E-02 0.1357077E-01 0.1477112E-03 0.3955880E+00 -0.1406504E+01 0.2485480E-02 -0.1578267E-02 0.9072128E-03
111 0.469376 -0.790697 -1.771935 0.5909773E-02 0.2314090E-01 0.5235845E-03 0.5752425E+00 -0.1798416E+01 0.4411467E-02 -0.3037710E-02 0.1373757E-02
112 0.135160 -0.119777 2.946777 0.5228580E-02 0.2125705E-01 0.5148283E-03 0.5106028E+00 -0.2861723E+01 0.3995088E-02 -0.2675913E-02 0.1319175E-02
114 2.161829 1.374775 -1.050868 0.2580066E-01 0.1022156E+00 0.1402962E-01 0.1518731E+01 -0.3729909E+01 0.2350417E-01 -0.2145446E-01 0.2049716E-02
117 0.515966 1.686023 0.486037 0.7689484E-02 0.3005532E-01 0.6979074E-03 0.6868373E+00 -0.1410935E+01 0.5869349E-02 -0.4224869E-02 0.1644480E-02
123 0.410609 -1.759719 -0.712853 0.7177773E-02 0.2732766E-01 0.7564872E-03 0.6734835E+00 -0.1889273E+01 0.5321474E-02 -0.3811032E-02 0.1510441E-02
124 1.725146 1.809986 1.741066 0.1225152E-01 0.6142111E-01 0.2525985E-02 0.7304863E+00 -0.1258224E+01 0.1210632E-01 -0.8857366E-02 0.3248956E-02
130 1.702074 -0.549520 -0.539199 0.8174884E-02 0.3209011E-01 0.7860758E-03 0.7123793E+00 -0.1397826E+01 0.6300866E-02 -0.4579204E-02 0.1721662E-02
135 1.344420 1.093649 -2.178434 0.2937001E-01 0.1189530E+00 0.2007438E-01 0.1619613E+01 -0.5389625E+01 0.2785291E-01 -0.2596757E-01 0.1885342E-02
138 0.147422 2.887656 -0.176901 0.5521444E-02 0.2272162E-01 0.6055127E-03 0.5231123E+00 -0.3605060E+01 0.4282186E-02 -0.2883965E-02 0.1398220E-02
144 1.403065 -2.198677 1.032578 0.2676411E-01 0.1057192E+00 0.1468434E-01 0.1560919E+01 -0.3251551E+01 0.2449567E-01 -0.2256154E-01 0.1934137E-02
145 2.175822 -1.437695 1.007884 0.2543260E-01 0.9837238E-01 0.1161522E-01 0.1540723E+01 -0.2401903E+01 0.2271059E-01 -0.2082808E-01 0.1882506E-02
147 2.966402 -0.109505 0.183699 0.4985269E-02 0.2034602E-01 0.4699812E-03 0.4927364E+00 -0.2880468E+01 0.3808722E-02 -0.2530938E-02 0.1277784E-02
150 1.914818 -1.776790 -1.732271 0.1364724E-01 0.6439534E-01 0.3084048E-02 0.8340009E+00 -0.1370490E+01 0.1297030E-01 -0.9841760E-02 0.3128538E-02
153 1.452088 2.128182 -1.002773 0.2550397E-01 0.9874310E-01 0.1138747E-01 0.1542124E+01 -0.2279291E+01 0.2280194E-01 -0.2091810E-01 0.1883835E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
58 -2.006207 2.960470 0.854821 0.1511332E+00 0.5922399E+00 0.1216224E+01 0.4989406E+01 0.4727434E-01 0.2218285E+00 -0.2955971E+00 -0.7376856E-01
60 -3.063948 -0.825783 -2.003235 0.9045383E-01 0.3389634E+00 0.3730807E+00 0.3705431E+01 0.8408174E-03 0.1088275E+00 -0.1329141E+00 -0.2408661E-01
61 -2.936578 -0.045451 0.027514 0.5575614E-02 0.2244738E-01 0.6912677E-03 0.5381897E+00 0.2745637E+01 0.4244602E-02 -0.2877360E-02 0.1367242E-02
62 -3.208727 0.173052 -3.214323 0.2356130E+00 0.8622388E+00 0.2980464E+01 0.7183197E+01 0.2692950E-02 0.4017744E+00 -0.5879892E+00 -0.1862147E+00
63 -3.140517 -0.059965 3.294699 0.2359340E+00 0.8488122E+00 0.2951203E+01 0.7313394E+01 0.2843514E-02 0.4001228E+00 -0.5880425E+00 -0.1879197E+00
64 -1.873058 -1.700455 -0.547736 0.4524062E-01 0.1852018E+00 0.8355385E-01 0.2137218E+01 0.1163100E-01 0.4735933E-01 -0.4841820E-01 -0.1058874E-02
67 -2.780227 0.538536 -1.827633 0.1339316E+00 0.5615417E+00 0.9830689E+00 0.4302324E+01 0.8065849E-02 0.1942542E+00 -0.2481230E+00 -0.5386880E-01
69 -2.970878 0.829079 2.052484 0.1110409E+00 0.4325155E+00 0.6056643E+00 0.4087109E+01 0.2897155E-01 0.1457417E+00 -0.1833545E+00 -0.3761279E-01
73 -3.160917 -1.956708 -0.837488 0.1690270E+00 0.6570659E+00 0.1519825E+01 0.5419148E+01 0.9690593E-01 0.2578751E+00 -0.3514836E+00 -0.9360857E-01
75 -2.880017 -1.767040 0.597519 0.1413116E+00 0.5854608E+00 0.1090405E+01 0.4512443E+01 0.2163817E-01 0.2076543E+00 -0.2689433E+00 -0.6128905E-01
83 -2.790555 1.732458 -0.529908 0.1369974E+00 0.5772284E+00 0.1047436E+01 0.4346295E+01 0.1710707E-01 0.2007383E+00 -0.2571694E+00 -0.5643117E-01
85 -2.223821 -0.926434 -3.052602 0.1413755E+00 0.5274778E+00 0.1010715E+01 0.5012250E+01 0.1360870E+00 0.1980734E+00 -0.2642773E+00 -0.6620395E-01
89 -1.783136 -0.522484 -1.774230 0.4782199E-01 0.1948621E+00 0.9580425E-01 0.2228086E+01 0.1386445E-01 0.5056741E-01 -0.5241929E-01 -0.1851885E-02
90 -1.783354 -0.564639 2.845722 0.1582059E+00 0.6560871E+00 0.1389198E+01 0.4860595E+01 0.3546065E-01 0.2422217E+00 -0.3204217E+00 -0.7819997E-01
91 -2.139272 -3.021072 -0.764965 0.1245759E+00 0.4437742E+00 0.7330935E+00 0.4825118E+01 0.1131404E+00 0.1631816E+00 -0.2154197E+00 -0.5223810E-01
92 -1.977570 0.877840 3.040520 0.1370091E+00 0.5341624E+00 0.9650756E+00 0.4697379E+01 0.5449613E-01 0.1935755E+00 -0.2536105E+00 -0.6003494E-01
93 -1.739502 1.679866 0.556659 0.5245620E-01 0.2117216E+00 0.1132793E+00 0.2392449E+01 0.1378037E-01 0.5639249E-01 -0.5985457E-01 -0.3462079E-02
94 -3.017623 1.942591 0.894170 0.1598507E+00 0.6237084E+00 0.1369638E+01 0.5201828E+01 0.5442738E-01 0.2391357E+00 -0.3223443E+00 -0.8320862E-01
95 -1.690427 -2.770697 -2.345262 0.3051352E-01 0.9034407E-01 0.3504608E-01 0.2272658E+01 0.3204054E-01 0.2361239E-01 -0.2463877E-01 -0.1026376E-02
97 -0.278204 -1.405307 -3.235913 0.3864176E-02 0.1466016E-01 0.3627203E-03 0.4472695E+00 0.9410339E-01 0.2716571E-02 -0.1768100E-02 0.9484700E-03
102 0.876751 -3.031405 1.976633 0.1512780E+00 0.5855810E+00 0.1188948E+01 0.5054199E+01 0.7209738E-01 0.2209153E+00 -0.2954353E+00 -0.7452003E-01
103 0.140861 -1.987543 -1.042500 0.7726741E-02 0.2946970E-01 0.1407329E-02 0.7061517E+00 0.5884930E+00 0.5778704E-02 -0.4189982E-02 0.1588722E-02
109 -0.843064 2.992819 1.963923 0.1193183E+00 0.4647754E+00 0.7104622E+00 0.4287611E+01 0.3508548E-01 0.1604949E+00 -0.2047960E+00 -0.4430106E-01
113 -0.561586 -0.515042 -0.516106 0.1927604E+00 0.5289654E+00 0.1451148E+01 0.8379449E+01 0.1813989E-01 0.2728458E+00 -0.4134503E+00 -0.1406045E+00
115 -0.000433 -3.271069 -1.201521 0.2272076E-01 0.7747749E-01 0.2118371E-01 0.1621098E+01 0.6633526E-02 0.1814619E-01 -0.1692301E-01 0.1223183E-02
116 -1.923118 -2.719949 0.560119 0.9295050E-01 0.3824381E+00 0.4338376E+00 0.3436673E+01 0.1487044E-01 0.1185028E+00 -0.1413961E+00 -0.2289327E-01
118 -0.525689 1.751080 -2.779457 0.1139584E+00 0.4757545E+00 0.6960338E+00 0.3879784E+01 0.1526905E-01 0.1562018E+00 -0.1934649E+00 -0.3726315E-01
119 -0.520293 1.731868 1.727475 0.4265988E-01 0.1766726E+00 0.7368368E-01 0.2031468E+01 0.1568199E-01 0.4439979E-01 -0.4463144E-01 -0.2316496E-03
120 -0.846082 2.035367 2.988656 0.1265842E+00 0.4951217E+00 0.8142664E+00 0.4441544E+01 0.4405702E-01 0.1741497E+00 -0.2245189E+00 -0.5036923E-01
121 -0.553002 -1.842543 2.765303 0.1036027E+00 0.4254350E+00 0.5506801E+00 0.3701676E+01 0.1350187E-01 0.1365235E+00 -0.1666882E+00 -0.3016470E-01
122 0.252457 -1.166774 -1.918097 0.6302956E-02 0.2488641E-01 0.9347040E-03 0.5955132E+00 0.3980952E+00 0.4765243E-02 -0.3308883E-02 0.1456360E-02
125 -0.032469 3.164832 -3.161414 0.2472482E+00 0.9165364E+00 0.3336135E+01 0.7322938E+01 0.2914632E-02 0.4324119E+00 -0.6356896E+00 -0.2032778E+00
126 0.029747 2.891160 -0.064505 0.5535444E-02 0.2228148E-01 0.6858075E-03 0.5357021E+00 0.3223950E+01 0.4210922E-02 -0.2851476E-02 0.1359447E-02
127 0.081544 3.222271 3.170773 0.2362526E+00 0.8494783E+00 0.2958236E+01 0.7324116E+01 0.2746186E-02 0.4008163E+00 -0.5892630E+00 -0.1884467E+00
128 0.426613 0.412712 -0.509849 0.1788201E+00 0.4744896E+00 0.1211005E+01 0.8242903E+01 0.3524887E-02 0.2420471E+00 -0.3654718E+00 -0.1234247E+00
129 -0.046328 0.064592 2.927547 0.5266974E-02 0.2116464E-01 0.6078923E-03 0.5191239E+00 0.4600381E+01 0.3985234E-02 -0.2679309E-02 0.1305925E-02
131 -0.069878 -3.258016 3.130121 0.2354077E+00 0.8522397E+00 0.2950892E+01 0.7256924E+01 0.4921822E-02 0.3997332E+00 -0.5864065E+00 -0.1866733E+00
132 0.810520 -2.013618 2.963442 0.1098716E+00 0.4260633E+00 0.5896223E+00 0.4076446E+01 0.2477381E-01 0.1433782E+00 -0.1802406E+00 -0.3686238E-01
133 0.518246 -1.785849 1.673263 0.4485127E-01 0.1852442E+00 0.8261316E-01 0.2106169E+01 0.1005777E-01 0.4713051E-01 -0.4794998E-01 -0.8194681E-03
134 0.546041 1.686282 -1.714955 0.5395426E-01 0.2172987E+00 0.1211197E+00 0.2443050E+01 0.1356292E-01 0.5833609E-01 -0.6234751E-01 -0.4011421E-02
136 1.763589 0.516917 -1.745200 0.4436801E-01 0.1762554E+00 0.7458244E-01 0.2173973E+01 0.2268354E-01 0.4534149E-01 -0.4661914E-01 -0.1277650E-02
137 0.564988 1.837613 2.757006 0.1505794E+00 0.6329696E+00 0.1265949E+01 0.4639874E+01 0.2565054E-01 0.2278657E+00 -0.2974891E+00 -0.6962334E-01
139 0.559279 2.812379 1.784272 0.1342627E+00 0.5584402E+00 0.9806880E+00 0.4344058E+01 0.1204114E-01 0.1941524E+00 -0.2486947E+00 -0.5454234E-01
140 0.424151 -0.517295 0.423996 0.1814218E+00 0.4835407E+00 0.1256977E+01 0.8285702E+01 0.2868933E-02 0.2475266E+00 -0.3741679E+00 -0.1266414E+00
142 0.888276 1.956097 -2.969987 0.1337434E+00 0.5261552E+00 0.9323203E+00 0.4580927E+01 0.3276268E-01 0.1881208E+00 -0.2447028E+00 -0.5658201E-01
143 1.211136 -2.297301 -1.997943 0.4274118E-01 0.1216268E+00 0.7624589E-01 0.2960248E+01 0.1529699E-01 0.3527303E-01 -0.4013935E-01 -0.4866329E-02
146 0.883172 2.977962 -1.970073 0.1621083E+00 0.6352100E+00 0.1415332E+01 0.5228432E+01 0.5917919E-01 0.2442497E+00 -0.3296969E+00 -0.8544718E-01
148 1.791846 0.541455 2.777949 0.1163819E+00 0.4898479E+00 0.7357936E+00 0.3902662E+01 0.1826224E-01 0.1612960E+00 -0.2001299E+00 -0.3883397E-01
149 1.844155 -2.830326 -0.615198 0.2013783E+00 0.7702573E+00 0.2189910E+01 0.6189635E+01 0.7366592E-02 0.3270267E+00 -0.4614891E+00 -0.1344624E+00
151 2.014695 -3.001324 0.815591 0.1108348E+00 0.4254651E+00 0.6021928E+00 0.4141991E+01 0.2530063E-01 0.1443389E+00 -0.1823115E+00 -0.3797261E-01
152 1.713539 -1.760472 0.455652 0.4247421E-01 0.1729717E+00 0.7202499E-01 0.2059904E+01 0.8752590E-02 0.4367466E-01 -0.4410640E-01 -0.4317400E-03
154 1.745157 1.705493 -0.516517 0.3650276E-01 0.1487473E+00 0.4972641E-01 0.1860831E+01 0.1606772E-01 0.3632429E-01 -0.3546174E-01 0.8625448E-03
155 1.813597 2.800576 0.569163 0.1332239E+00 0.5527856E+00 0.9606053E+00 0.4332047E+01 0.8731009E-02 0.1919098E+00 -0.2456232E+00 -0.5371342E-01
156 2.013079 2.974855 -0.820892 0.1114186E+00 0.4349844E+00 0.6125034E+00 0.4086981E+01 0.2444991E-01 0.1465713E+00 -0.1843964E+00 -0.3782517E-01
157 2.043539 0.845959 -2.997502 0.1452885E+00 0.5714572E+00 0.1121570E+01 0.4841888E+01 0.3774450E-01 0.2105317E+00 -0.2781991E+00 -0.6766740E-01
159 1.709866 -0.586025 1.722137 0.4399984E-01 0.1760535E+00 0.7378183E-01 0.2146447E+01 0.2436485E-01 0.4508766E-01 -0.4616194E-01 -0.1074275E-02
160 2.762450 0.544227 1.853052 0.1182319E+00 0.4952982E+00 0.7608147E+00 0.3962513E+01 0.1768449E-01 0.1643258E+00 -0.2048270E+00 -0.4050122E-01
161 2.996926 -0.871865 2.024751 0.1806523E+00 0.7016586E+00 0.1776331E+01 0.5669694E+01 0.5390326E-01 0.2827010E+00 -0.3899874E+00 -0.1072863E+00
162 2.869036 -0.531657 -1.801150 0.1407731E+00 0.5791161E+00 0.1090115E+01 0.4532943E+01 0.1661711E-01 0.2058985E+00 -0.2670180E+00 -0.6111949E-01
163 3.165803 0.004518 3.249609 0.2461829E+00 0.8988875E+00 0.3269680E+01 0.7413174E+01 0.3241528E-02 0.4274650E+00 -0.6302081E+00 -0.2027431E+00
164 3.207622 -3.205089 -0.119611 0.2316932E+00 0.8394361E+00 0.2852189E+01 0.7174874E+01 0.1152374E-01 0.3908581E+00 -0.5718571E+00 -0.1809990E+00
165 3.043644 0.883141 -1.971238 0.1359040E+00 0.5478280E+00 0.9906962E+00 0.4518797E+01 0.2683732E-01 0.1944515E+00 -0.2519460E+00 -0.5749447E-01
166 2.785432 1.828364 0.621619 0.1510559E+00 0.6386506E+00 0.1280780E+01 0.4622880E+01 0.2879087E-01 0.2294586E+00 -0.2992546E+00 -0.6979598E-01
167 3.015864 2.009332 -0.801370 0.1371119E+00 0.5402743E+00 0.9762724E+00 0.4650046E+01 0.4439602E-01 0.1947249E+00 -0.2543813E+00 -0.5965634E-01
168 2.978380 -1.983806 0.814096 0.8663326E-01 0.3437083E+00 0.3562033E+00 0.3400668E+01 0.2612762E-02 0.1059863E+00 -0.1260455E+00 -0.2005921E-01
169 2.820872 -1.798560 -0.605186 0.1299993E+00 0.5363344E+00 0.9086330E+00 0.4286268E+01 0.1016480E-01 0.1851754E+00 -0.2362672E+00 -0.5109183E-01
170 3.215315 3.198850 0.123370 0.2377956E+00 0.8439014E+00 0.2971406E+01 0.7452943E+01 0.6516811E-03 0.4027148E+00 -0.5944543E+00 -0.1917395E+00
171 3.320940 0.018787 -3.189585 0.2472638E+00 0.8994315E+00 0.3287333E+01 0.7462988E+01 0.2648336E-02 0.4295905E+00 -0.6343232E+00 -0.2047326E+00
172 -3.378949 -3.098700 0.101887 0.2346909E+00 0.8569574E+00 0.2951642E+01 0.7180382E+01 0.1684452E-02 0.3992130E+00 -0.5841866E+00 -0.1849736E+00
173 -3.220439 3.127075 -0.039958 0.2461214E+00 0.9102792E+00 0.3298209E+01 0.7317355E+01 0.1630996E-02 0.4292480E+00 -0.6309263E+00 -0.2016782E+00
174 -2.769810 -0.557129 1.894069 0.1248444E+00 0.5209151E+00 0.8420717E+00 0.4125355E+01 0.4975922E-02 0.1763592E+00 -0.2224895E+00 -0.4613039E-01
175 -1.709268 0.515980 1.780507 0.4247677E-01 0.1748081E+00 0.7224177E-01 0.2038469E+01 0.9175809E-02 0.4398221E-01 -0.4426241E-01 -0.2801964E-03
176 -1.735368 -2.233527 -3.016391 0.3169443E+00 -0.1611430E+01 0.5593106E+01 -0.6300476E+01 0.3056814E-02 0.1544607E+00 -0.7117788E+00 -0.5573182E+00
177 -1.796755 0.536633 -2.830247 0.1559510E+00 0.6472344E+00 0.1351294E+01 0.4810592E+01 0.2785765E-01 0.2376049E+00 -0.3134013E+00 -0.7579634E-01
178 -1.821921 2.686703 -0.548872 0.1230350E+00 0.5191507E+00 0.8337946E+00 0.4039871E+01 0.1158128E-01 0.1739127E+00 -0.2180377E+00 -0.4412502E-01
179 -0.896896 -3.435556 -1.253643 0.3253433E+00 -0.1692568E+01 0.5913844E+01 -0.6265707E+01 0.5143321E-02 0.1597860E+00 -0.7427140E+00 -0.5829281E+00
180 -0.506325 0.429796 0.443787 0.1791272E+00 0.4773411E+00 0.1219185E+01 0.8217129E+01 0.4426086E-02 0.2429891E+00 -0.3666429E+00 -0.1236538E+00
181 -0.549644 2.709213 -1.791934 0.1541188E+00 0.6522687E+00 0.1356586E+01 0.4680363E+01 0.1599529E-01 0.2359137E+00 -0.3087602E+00 -0.7284653E-01
182 1.206552 -1.770278 -2.590103 0.3119882E+00 -0.1573250E+01 0.5391772E+01 -0.6286067E+01 0.3573734E-02 0.1498565E+00 -0.6930254E+00 -0.5431690E+00
183 1.947014 -0.879404 3.026366 0.1628898E+00 0.6353012E+00 0.1426604E+01 0.5269748E+01 0.5213488E-01 0.2453784E+00 -0.3319315E+00 -0.8655312E-01
184 1.966815 -0.594732 -2.819373 0.1544935E+00 0.5925778E+00 0.1268240E+01 0.5172708E+01 0.1137952E+00 0.2264810E+00 -0.3048175E+00 -0.7833652E-01
185 -0.586585 -2.795877 1.784756 0.1614596E+00 0.6694292E+00 0.1447284E+01 0.4928125E+01 0.3527068E-01 0.2490312E+00 -0.3307050E+00 -0.8167385E-01

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
74 -2.372247 -0.006960 0.077276 0.4882426E-02 0.1997463E-01 0.1966802E-03 0.4847605E+00 -0.3483717E+00 0.3732560E-02 -0.2471462E-02 0.1261098E-02
78 -1.134609 1.061706 -1.170935 0.5621306E-02 0.2195932E-01 0.1748243E-03 0.5576858E+00 -0.2058300E+00 0.4170154E-02 -0.2850477E-02 0.1319677E-02
86 -1.958086 -1.960696 -1.866205 0.1076835E-01 0.4857312E-01 0.9195427E-03 0.7449592E+00 -0.4516346E+00 0.9603227E-02 -0.7063176E-02 0.2540052E-02
88 -1.155985 -1.103736 1.157817 0.5131115E-02 0.1979155E-01 0.1428904E-03 0.5314794E+00 -0.1874803E+00 0.3736874E-02 -0.2525862E-02 0.1211012E-02
98 1.085781 1.102366 1.062835 0.4551975E-02 0.1792010E-01 0.1183401E-03 0.4807721E+00 -0.1803629E+00 0.3345661E-02 -0.2211298E-02 0.1134363E-02
101 -0.075801 -2.393925 -0.134931 0.4050143E-02 0.1603182E-01 0.1189730E-03 0.4423313E+00 -0.4276293E+00 0.2967444E-02 -0.1926933E-02 0.1040511E-02
107 0.014587 2.275767 0.001595 0.4676084E-02 0.1912284E-01 0.1681897E-03 0.4711922E+00 -0.2916671E+00 0.3562578E-02 -0.2344447E-02 0.1218131E-02
108 0.031180 -0.035139 2.317368 0.4446950E-02 0.1812830E-01 0.1506704E-03 0.4571160E+00 -0.3228375E+00 0.3366664E-02 -0.2201253E-02 0.1165411E-02
141 1.021819 -1.154741 -1.223994 0.4460594E-02 0.1725372E-01 0.1350732E-03 0.4827456E+00 -0.5641849E+00 0.3222668E-02 -0.2131906E-02 0.1090762E-02
158 2.339189 0.012120 0.035390 0.4236013E-02 0.1732906E-01 0.1373685E-03 0.4409951E+00 -0.2778193E+00 0.3206594E-02 -0.2080924E-02 0.1125670E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 133 1 13 2.397052 2.398786 30
2 121 1 24 2.038655 2.039141 26
3 185 1 26 1.859762 1.860390 23
4 132 1 33 2.026304 2.027124 26
5 102 1 39 1.897003 1.897696 26
6 131 1 41 1.723923 1.723942 23
7 140 2 13 1.709583 1.709597 22
8 113 2 14 1.682539 1.682584 24
9 128 2 15 1.715503 1.715519 22
10 180 2 16 1.714713 1.714717 20
11 134 3 15 2.340610 2.342233 30
12 118 3 23 2.021000 2.021310 26
13 181 3 25 1.900828 1.901249 27
14 142 3 34 1.969695 1.970369 27
15 146 3 40 1.893501 1.894021 29
16 125 3 43 1.732146 1.732156 26
17 119 4 16 2.415009 2.416655 31
18 137 4 22 1.886657 1.887152 29
19 139 4 27 1.933149 1.933689 29
20 120 4 35 1.968949 1.969709 27
21 109 4 38 1.993328 1.994268 28
22 127 4 44 1.722763 1.722776 24
23 152 5 13 2.420437 2.421946 28
24 169 5 18 1.946246 1.946699 24
25 149 5 28 1.784804 1.784997 24
26 168 5 29 2.123799 2.124666 27
27 151 5 39 2.023346 2.024058 24
28 164 5 45 1.730371 1.730401 24
29 154 6 15 2.485041 2.486537 29
30 166 6 20 1.884047 1.884536 26
31 155 6 27 1.936911 1.937481 27
32 167 6 31 1.935215 1.936008 26
33 156 6 40 2.020064 2.020879 27
34 170 6 46 1.720514 1.720525 24
35 93 7 16 2.351677 2.353336 30
36 83 7 19 1.946320 1.946806 28
37 178 7 25 1.989850 1.990185 26
38 94 7 32 1.899903 1.900448 28
39 58 7 38 1.921962 1.922541 29
40 173 7 47 1.733917 1.733923 21
41 64 8 14 2.390890 2.393204 30
42 75 8 17 1.911229 1.911958 27
43 116 8 26 2.082166 2.082699 27
44 73 8 30 1.851917 1.852522 25
45 91 8 37 1.988544 1.990140 27
46 172 8 48 1.724836 1.724859 22
47 89 9 14 2.367651 2.369642 30
48 67 9 19 1.933761 1.934298 28
49 177 9 23 1.872656 1.873137 25
50 60 9 30 2.109573 2.110334 29
51 85 9 36 1.931155 1.932811 27
52 62 9 49 1.723291 1.723306 23
53 175 10 16 2.419969 2.421441 27
54 174 10 17 1.962070 1.962663 25
55 90 10 24 1.868077 1.868729 27
56 69 10 32 2.022522 2.023331 26
57 92 10 35 1.936908 1.937659 28
58 63 10 50 1.723248 1.723263 24
59 159 11 13 2.421369 2.423300 27
60 160 11 20 2.005432 2.005864 26
61 148 11 22 2.012207 2.012661 27
62 161 11 29 1.852255 1.852681 22
63 183 11 33 1.891551 1.892094 24
64 163 11 51 1.733957 1.733962 21
65 136 12 15 2.420489 2.422038 31
66 162 12 18 1.939397 1.939932 25
67 184 12 21 1.916775 1.918115 25
68 165 12 31 1.961412 1.962026 26
69 157 12 34 1.936559 1.937201 25
70 171 12 42 1.732468 1.732471 21
71 122 14 21 3.232574 3.277212 37
72 103 14 28 3.110414 3.117181 35
73 61 17 19 3.247197 3.254722 35
74 97 21 36 3.369525 3.374943 37
75 182 21 54 1.001751 1.001859 21
76 129 22 24 3.270835 3.280009 35
77 126 25 27 3.246849 3.255844 35
78 115 28 53 1.959808 1.961763 27
79 143 28 54 1.717399 1.723408 26
80 176 36 52 0.998587 0.998707 21
81 95 37 52 1.886930 1.893482 30
82 179 37 53 0.991895 0.992041 22

Timing

Factor
Cpu 281274.67
System 641.23
Elapsed 283338.80


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