GENERAL INFO

Title: /AsMoW As01Mo07W02O34-3H-iso-92461
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115660
Program: ADF 2019
Author: Buils, Jordi
Formula: H3AsMo7O34W2
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( PBEc PBEx )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM
Temperature 298.150000 K
Pressure 1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: -6
Multiplicity: 1

Solvation input

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

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.76
System 0.05
Elapsed 3.98

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.51
System 0.04
Elapsed 2.84

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.59
System 0.06
Elapsed 2.84

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.68
System 0.08
Elapsed 3.77

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.01
System 0.05
Elapsed 3.03

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -283.2534 eV
Kinetic Energy 357.4121 eV
Coulomb (Steric+OrbInt) Energy -99.1607 eV
XC Energy -318.3498 eV
Solvation -44.6354 eV
Total Bonding Energy -387.9873 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000070733
Orthogonalized Fragments: 0.00039681190723
SCF: 0.00019208265463

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
-17.78968470 0.07386814 -0.62196887 17.80070739

Quadrupole moment

XX YY ZZ XY XZ YZ
66.82921365 19.01210692 -2.90262318 -27.92386974 8.64394115 -38.90534390

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.901350 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.119 40.148 196.785 285.052
Internal Energy (kcal.mol-1): 0.889 0.889 121.752 123.530
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 188.469 194.431
G (kJ.mol-1 // kcal.mol-1) -37271.3 // -8908.1

QTAIM

Geometry in the CP search

Atom x y z
Mo 0.637379 -3.082871 -1.919141
Mo -0.453235 3.130455 1.756656
Mo 3.002128 -0.695989 1.930243
Mo -0.133722 -0.087777 -3.565350
Mo 2.509209 2.559429 0.000423
Mo -0.100677 -0.119047 3.622936
Mo 3.030127 -0.577791 -1.924045
O -0.065833 0.102994 -5.306442
O 3.887376 3.621471 -0.000141
O -0.020173 0.128371 5.353962
O 0.484027 -0.717892 -1.394661
O -1.968607 0.027370 -0.004994
O 0.238594 1.642054 -0.000999
O 0.460171 -0.755087 1.369006
O -1.316744 -3.095211 1.349886
O 0.052325 1.711783 -2.928928
O -1.814739 -0.190372 3.269625
O 2.933349 1.337964 -1.382527
O -2.188987 2.226268 -1.580335
O 3.200552 -0.870869 -0.015473
O -2.172435 2.239243 1.587280
O 0.982920 -3.300970 0.006394
O 0.095008 1.734553 2.950480
O -1.240975 -3.130615 -1.370001
O 2.920765 1.311777 1.288793
O -1.835505 -0.297428 -3.221197
O 2.054786 -0.179434 -3.437019
O -0.914559 4.427930 -2.795417
O 1.358656 3.520974 -1.369016
O 0.187187 -2.070598 3.511287
O 2.482555 -2.437788 -2.063536
O -0.880293 4.013274 -0.002080
O 2.446136 -2.448492 2.081025
O 0.675973 -4.666184 2.513816
O 2.073437 -0.094633 3.401120
O 0.186465 -2.134152 -3.490539
O 1.368588 3.547669 1.332198
O 0.871849 -4.694717 -2.532403
O 4.674353 -0.669213 -2.487936
O -0.880239 4.424682 2.832309
O 4.659414 -0.739359 2.474160
W 0.401885 -3.065913 1.839082
W -0.488632 3.157884 -1.675967
As -0.282932 -0.024269 -0.011972
H -2.179068 1.370380 1.076654
H -2.205204 1.347639 -1.089427
H -1.362954 -3.083591 -0.373591

Total CPs

Type CP Number
3,-3 47
3,+1 32
3,-1 68
3,+3 10

CP type: (3,-3) Atom

CP # x y z rho
1 0.637379 -3.082871 -1.919141 0.1240650E+06
2 -0.453235 3.130455 1.756656 0.1240649E+06
3 3.002128 -0.695989 1.930243 0.1240650E+06
4 -0.133722 -0.087777 -3.565350 0.1240648E+06
5 2.509209 2.559429 0.000423 0.1240649E+06
6 -0.100677 -0.119047 3.622936 0.1240648E+06
7 3.030127 -0.577791 -1.924045 0.1240650E+06
8 -0.065833 0.102994 -5.306442 0.3193607E+03
9 3.887376 3.621471 -0.000141 0.3194040E+03
10 -0.020173 0.128371 5.353962 0.3193651E+03
11 0.484027 -0.717892 -1.394661 0.3190483E+03
12 -1.968607 0.027370 -0.004994 0.3192226E+03
13 0.238594 1.642054 -0.000999 0.3189878E+03
14 0.460171 -0.755087 1.369006 0.3190391E+03
15 -1.316744 -3.095211 1.349886 0.3191969E+03
16 0.052325 1.711783 -2.928928 0.3189126E+03
17 -1.814739 -0.190372 3.269625 0.3194207E+03
18 2.933349 1.337964 -1.382527 0.3190130E+03
19 -2.188987 2.226268 -1.580335 0.3187215E+03
20 3.200552 -0.870869 -0.015473 0.3189974E+03
21 -2.172435 2.239243 1.587280 0.3188052E+03
22 0.982920 -3.300970 0.006394 0.3189173E+03
23 0.095008 1.734553 2.950480 0.3189770E+03
24 -1.240975 -3.130615 -1.370001 0.3187845E+03
25 2.920765 1.311777 1.288793 0.3190933E+03
26 -1.835505 -0.297428 -3.221197 0.3194257E+03
27 2.054786 -0.179434 -3.437019 0.3191617E+03
28 -0.914559 4.427930 -2.795417 0.3192854E+03
29 1.358656 3.520974 -1.369016 0.3190080E+03
30 0.187187 -2.070598 3.511287 0.3189677E+03
31 2.482555 -2.437788 -2.063536 0.3190564E+03
32 -0.880293 4.013274 -0.002080 0.3190030E+03
33 2.446136 -2.448492 2.081025 0.3190991E+03
34 0.675973 -4.666184 2.513816 0.3192367E+03
35 2.073437 -0.094633 3.401120 0.3191409E+03
36 0.186465 -2.134152 -3.490539 0.3190954E+03
37 1.368588 3.547669 1.332198 0.3190752E+03
38 0.871849 -4.694717 -2.532403 0.3193996E+03
39 4.674353 -0.669213 -2.487936 0.3193934E+03
40 -0.880239 4.424682 2.832309 0.3194203E+03
41 4.659414 -0.739359 2.474160 0.3193722E+03
42 0.401885 -3.065913 1.839082 0.4361415E+07
43 -0.488632 3.157884 -1.675967 0.4361414E+07
44 -0.282932 -0.024269 -0.011972 0.4276096E+05
45 -2.179068 1.370380 1.076654 0.4302665E+00
46 -2.205204 1.347639 -1.089427 0.4300978E+00
47 -1.362954 -3.083591 -0.373591 0.4370223E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
48 -1.853777 0.327730 -1.729197 0.5904976E-02 0.2213084E-01 0.5039729E-03 0.6006833E+00 -0.1960176E+01 0.4242374E-02 -0.2952039E-02 0.1290335E-02
49 -1.432091 -0.095229 -1.646562 0.6068780E-02 0.2255043E-01 0.5652486E-03 0.6170125E+00 -0.2418987E+01 0.4338151E-02 -0.3038694E-02 0.1299457E-02
51 -1.426501 -0.050379 1.664075 0.5555006E-02 0.2056745E-01 0.4600844E-03 0.5837678E+00 -0.2288666E+01 0.3928185E-02 -0.2714506E-02 0.1213679E-02
56 -0.331314 2.790959 0.185793 0.2652257E-01 0.1011901E+00 0.1334971E-01 0.1606329E+01 -0.3093787E+01 0.2363771E-01 -0.2197789E-01 0.1659816E-02
58 -1.816451 0.274347 1.711284 0.5609893E-02 0.2071079E-01 0.4794730E-03 0.5893059E+00 -0.2496444E+01 0.3960340E-02 -0.2742982E-02 0.1217358E-02
60 0.057553 0.930564 -1.542375 0.9128202E-02 0.3554566E-01 0.9852706E-03 0.7729213E+00 -0.1418274E+01 0.7069027E-02 -0.5251638E-02 0.1817388E-02
62 -1.533826 1.093533 -2.475265 0.7524151E-02 0.3296426E-01 0.9670468E-03 0.6039472E+00 -0.1586291E+01 0.6323572E-02 -0.4406078E-02 0.1917494E-02
63 -1.816291 2.438637 0.008758 0.6782090E-02 0.2901018E-01 0.7088688E-03 0.5772120E+00 -0.1454384E+01 0.5532738E-02 -0.3812933E-02 0.1719805E-02
65 -1.151032 1.418408 -0.696093 0.1233023E-01 0.4938251E-01 0.2068356E-02 0.9183159E+00 -0.1522561E+01 0.1011995E-01 -0.7894271E-02 0.2225678E-02
67 1.425078 0.631225 0.894284 0.6067270E-02 0.2350143E-01 0.4237093E-03 0.5917992E+00 -0.1401331E+01 0.4496410E-02 -0.3117463E-02 0.1378947E-02
69 -1.467576 1.168248 2.518178 0.7686429E-02 0.3461312E-01 0.9859432E-03 0.5960008E+00 -0.1474723E+01 0.6628413E-02 -0.4603547E-02 0.2024866E-02
71 -1.141834 1.435308 0.690766 0.1219756E-01 0.4907685E-01 0.2160723E-02 0.9075234E+00 -0.1603524E+01 0.1003524E-01 -0.7801270E-02 0.2233971E-02
72 1.444233 -1.458395 2.861436 0.1142559E-01 0.5185674E-01 0.1663448E-02 0.7702035E+00 -0.1192300E+01 0.1030697E-01 -0.7649748E-02 0.2657218E-02
73 -0.471819 -3.150032 0.026903 0.1488180E-01 0.6810772E-01 0.3787198E-02 0.9109809E+00 -0.1473083E+01 0.1393649E-01 -0.1084605E-01 0.3090442E-02
74 0.276105 -1.280341 -2.501615 0.2765369E-01 0.1125941E+00 0.1817938E-01 0.1547697E+01 -0.5942908E+01 0.2602658E-01 -0.2390464E-01 0.2121945E-02
79 0.077977 0.907097 1.565343 0.8258429E-02 0.3199626E-01 0.8026136E-03 0.7266797E+00 -0.1424454E+01 0.6301504E-02 -0.4603941E-02 0.1697562E-02
81 0.245373 -1.185741 2.529672 0.2871835E-01 0.1150593E+00 0.1758955E-01 0.1612960E+01 -0.3403959E+01 0.2690932E-01 -0.2505379E-01 0.1855522E-02
83 2.056815 -2.054701 -0.163861 0.5107519E-02 0.2107098E-01 0.5284005E-03 0.4953876E+00 -0.3906365E+01 0.3946759E-02 -0.2625773E-02 0.1320985E-02
86 1.431298 0.691841 -0.917881 0.6157499E-02 0.2365137E-01 0.4180185E-03 0.6026946E+00 -0.1375955E+01 0.4535835E-02 -0.3158827E-02 0.1377008E-02
92 0.520385 -1.746495 -0.042699 0.8143340E-02 0.3238815E-01 0.7967912E-03 0.7012905E+00 -0.1392099E+01 0.6344420E-02 -0.4591804E-02 0.1752616E-02
94 0.599836 3.445752 0.002671 0.1225460E-01 0.5756867E-01 0.1879294E-02 0.7796964E+00 -0.1116509E+01 0.1146503E-01 -0.8537896E-02 0.2927136E-02
96 1.452832 -1.487828 -2.859973 0.1152918E-01 0.5309300E-01 0.1734207E-02 0.7636721E+00 -0.1190365E+01 0.1053823E-01 -0.7803220E-02 0.2735015E-02
101 1.042558 2.498308 -0.530439 0.2617908E-01 0.1017955E+00 0.1270462E-01 0.1562458E+01 -0.2541322E+01 0.2359305E-01 -0.2173723E-01 0.1855826E-02
104 1.512116 1.256944 -2.254930 0.4982173E-02 0.2034016E-01 0.4426806E-03 0.4923684E+00 -0.2211614E+01 0.3807311E-02 -0.2529584E-02 0.1277728E-02
113 1.153041 -0.406890 2.432920 0.2174356E-01 0.8487505E-01 0.1029535E-01 0.1375259E+01 -0.6668618E+01 0.1900939E-01 -0.1680001E-01 0.2209373E-02
114 1.426813 -0.471567 -2.248850 0.2320413E-01 0.9062635E-01 0.1183702E-01 0.1435382E+01 -0.7604538E+01 0.2052453E-01 -0.1839248E-01 0.2132053E-02
115 1.526465 1.333417 2.193957 0.4854720E-02 0.1954505E-01 0.4350014E-03 0.4907383E+00 -0.2719652E+01 0.3657154E-02 -0.2428046E-02 0.1229108E-02
116 1.008589 2.514416 0.543054 0.2581945E-01 0.1012429E+00 0.1350429E-01 0.1535183E+01 -0.3305712E+01 0.2334992E-01 -0.2138911E-01 0.1960808E-02
117 1.559789 -0.663267 0.000385 0.6718795E-02 0.2602239E-01 0.5360508E-03 0.6335072E+00 -0.1435485E+01 0.5023956E-02 -0.3542314E-02 0.1481642E-02
122 1.613766 -1.359771 -1.718109 0.2076066E-01 0.7796030E-01 0.7716737E-02 0.1386144E+01 -0.2992274E+01 0.1749606E-01 -0.1550204E-01 0.1994017E-02
123 1.545475 -1.434786 1.705212 0.2165903E-01 0.8255600E-01 0.9274094E-02 0.1404740E+01 -0.4181980E+01 0.1859141E-01 -0.1654381E-01 0.2047594E-02
131 2.983576 0.595924 -0.047721 0.1248087E-01 0.6112626E-01 0.2556458E-02 0.7570541E+00 -0.1286827E+01 0.1211587E-01 -0.8950179E-02 0.3165693E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
50 -1.732328 0.051759 1.672986 0.5666588E-02 0.2076970E-01 0.6043098E-03 0.5975655E+00 0.9055172E+00 0.3978753E-02 -0.2765080E-02 0.1213673E-02
52 -1.945846 0.988882 2.396324 0.8947595E-02 0.3532652E-01 0.2240705E-02 0.7522397E+00 0.1637282E+00 0.6995003E-02 -0.5158377E-02 0.1836626E-02
54 -1.943752 0.924487 -2.357257 0.8280190E-02 0.3282569E-01 0.1838985E-02 0.7114315E+00 0.2355021E+00 0.6444000E-02 -0.4681577E-02 0.1762423E-02
55 -2.092616 0.925628 -0.728272 0.4552918E-01 0.1201418E+00 0.8105254E-01 0.3329678E+01 0.1272891E-02 0.3669169E-01 -0.4334793E-01 -0.6656243E-02
59 -2.075643 0.938216 0.716323 0.4429101E-01 0.1167693E+00 0.7584129E-01 0.3271978E+01 0.4877914E-02 0.3538099E-01 -0.4156966E-01 -0.6188665E-02
61 -1.721224 -0.035792 -1.650838 0.6171020E-02 0.2281235E-01 0.7599952E-03 0.6271501E+00 0.6877915E+00 0.4398173E-02 -0.3093259E-02 0.1304914E-02
64 -2.175236 1.564671 1.190094 0.3075840E+00 -0.1534076E+01 0.5239330E+01 -0.6295630E+01 0.1777060E-02 0.1467363E+00 -0.6769917E+00 -0.5302554E+00
66 -1.326318 -3.089047 0.202725 0.4281362E-01 0.1195815E+00 0.7456409E-01 0.3019389E+01 0.1284237E-01 0.3497454E-01 -0.4005371E-01 -0.5079169E-02
76 -0.521932 -3.078766 1.571541 0.2144853E+00 0.8213428E+00 0.2528691E+01 0.6447894E+01 0.1617314E-01 0.3575543E+00 -0.5097728E+00 -0.1522186E+00
77 -0.342083 -3.099753 -1.603692 0.1330316E+00 0.4914206E+00 0.8698547E+00 0.4861288E+01 0.1130684E+00 0.1814425E+00 -0.2400298E+00 -0.5858733E-01
80 -0.129643 2.350926 -0.821904 0.5063645E-01 0.1972927E+00 0.9971560E-01 0.2420700E+01 0.1588936E-01 0.5278155E-01 -0.5623992E-01 -0.3458379E-02
82 0.041825 -1.154707 -3.506251 0.9880297E-01 0.3730929E+00 0.4605021E+00 0.3900134E+01 0.2389014E-01 0.1228118E+00 -0.1523504E+00 -0.2953860E-01
84 0.056685 -1.142906 3.542023 0.1250890E+00 0.4716174E+00 0.7712086E+00 0.4571465E+01 0.4014864E-01 0.1684355E+00 -0.2189667E+00 -0.5053116E-01
85 1.006528 -0.139378 -3.479693 0.7310620E-01 0.2940856E+00 0.2484377E+00 0.2994997E+01 0.8355795E-02 0.8571366E-01 -0.9790593E-01 -0.1219227E-01
88 0.071883 -0.378964 0.652539 0.1733400E+00 0.4366746E+00 0.1073530E+01 0.8503935E+01 0.8507152E-02 0.2275063E+00 -0.3458439E+00 -0.1183376E+00
89 0.171142 -0.427059 2.451254 0.4393633E-01 0.1744069E+00 0.7591335E-01 0.2161503E+01 0.2468823E-01 0.4477535E-01 -0.4594898E-01 -0.1173635E-02
90 -0.095514 0.012058 -4.494923 0.2184113E+00 0.8089330E+00 0.2554793E+01 0.6747752E+01 0.1691781E-01 0.3622588E+00 -0.5222843E+00 -0.1600255E+00
91 0.167359 -0.394413 -2.433432 0.5143029E-01 0.2030167E+00 0.1095042E+00 0.2414236E+01 0.1855316E-01 0.5425822E-01 -0.5776225E-01 -0.3504032E-02
93 0.082999 -0.360284 -0.678496 0.1747354E+00 0.4424780E+00 0.1095578E+01 0.8505303E+01 0.1328830E-01 0.2305550E+00 -0.3504906E+00 -0.1199355E+00
95 0.289693 -2.520640 2.715483 0.1380168E+00 0.5363899E+00 0.9910291E+00 0.4735355E+01 0.4728609E-01 0.1952315E+00 -0.2563655E+00 -0.6113403E-01
97 0.396334 -2.562279 -2.737629 0.1538802E+00 0.6043641E+00 0.1251719E+01 0.5038318E+01 0.8162873E-01 0.2276015E+00 -0.3041119E+00 -0.7651044E-01
98 -0.032371 0.775350 -0.006722 0.1672811E+00 0.4199346E+00 0.9886708E+00 0.8333796E+01 0.6441256E-02 0.2158078E+00 -0.3266320E+00 -0.1108242E+00
99 -0.001495 0.850282 3.254547 0.1192356E+00 0.4867032E+00 0.7471750E+00 0.4089705E+01 0.3304091E-02 0.1640535E+00 -0.2064313E+00 -0.4237775E-01
100 -0.041173 0.856973 -3.214581 0.1395331E+00 0.5726574E+00 0.1051863E+01 0.4516968E+01 0.1528490E-01 0.2032210E+00 -0.2632777E+00 -0.6005668E-01
102 0.419957 -1.872497 1.571236 0.5155178E-01 0.2024145E+00 0.1065950E+00 0.2430959E+01 0.1726170E-01 0.5423832E-01 -0.5787300E-01 -0.3634683E-02
103 0.545193 -1.868171 -1.627347 0.4155190E-01 0.1692831E+00 0.6798597E-01 0.2029167E+01 0.3417086E-01 0.4252650E-01 -0.4273222E-01 -0.2057256E-03
106 -0.113501 2.344244 0.861159 0.4485493E-01 0.1791002E+00 0.7888376E-01 0.2178716E+01 0.1736644E-01 0.4610873E-01 -0.4744240E-01 -0.1333670E-02
107 0.550238 -3.929255 2.204130 0.2308120E+00 0.8595638E+00 0.2892373E+01 0.6962508E+01 0.1097588E-01 0.3926240E+00 -0.5703570E+00 -0.1777330E+00
108 0.762587 -3.943285 -2.246964 0.2254061E+00 0.8204513E+00 0.2697576E+01 0.7011911E+01 0.1756097E-02 0.3764474E+00 -0.5477819E+00 -0.1713346E+00
109 0.803769 -3.183162 -0.900370 0.1233531E+00 0.5092547E+00 0.8058212E+00 0.4136138E+01 0.1111949E-01 0.1726403E+00 -0.2179668E+00 -0.4532659E-01
111 0.496103 3.335316 -1.501810 0.1567792E+00 0.6170697E+00 0.1320976E+01 0.5090494E+01 0.4578004E-01 0.2337278E+00 -0.3131883E+00 -0.7946042E-01
112 0.508397 3.333795 1.517587 0.1441255E+00 0.5625114E+00 0.1076975E+01 0.4853442E+01 0.5640893E-01 0.2075067E+00 -0.2743856E+00 -0.6687890E-01
118 1.032784 -0.110104 3.486624 0.7446496E-01 0.2995546E+00 0.2581759E+00 0.3031962E+01 0.7988987E-02 0.8776903E-01 -0.1006494E+00 -0.1288038E-01
120 1.602909 -2.723979 -1.987055 0.1284438E+00 0.5149046E+00 0.8576424E+00 0.4375979E+01 0.4684087E-01 0.1797012E+00 -0.2306764E+00 -0.5097511E-01
121 1.470419 -2.724009 1.961049 0.8538756E-01 0.3409095E+00 0.3476738E+00 0.3346816E+01 0.2208595E-02 0.1043583E+00 -0.1234892E+00 -0.1913093E-01
124 1.697453 -0.718927 1.633875 0.2783270E-01 0.1105681E+00 0.2495018E-01 0.1593097E+01 0.7325356E-01 0.2576742E-01 -0.2389282E-01 0.1874603E-02
125 1.888234 3.050029 -0.712068 0.1089104E+00 0.4287424E+00 0.5864987E+00 0.3992077E+01 0.3406950E-01 0.1427726E+00 -0.1783596E+00 -0.3558700E-01
126 2.717832 1.884585 0.674816 0.1704434E+00 0.7062486E+00 0.1630381E+01 0.5112370E+01 0.4111160E-01 0.2681500E+00 -0.3597378E+00 -0.9158781E-01
127 1.893107 3.065790 0.692225 0.1139078E+00 0.4451579E+00 0.6454712E+00 0.4143382E+01 0.4277721E-01 0.1510454E+00 -0.1908014E+00 -0.3975597E-01
128 1.722306 -0.639263 -1.647989 0.2788370E-01 0.1099929E+00 0.2469707E-01 0.1606322E+01 0.1343438E+00 0.2569398E-01 -0.2388973E-01 0.1804242E-02
129 2.495671 -0.365697 -2.716036 0.1737622E+00 0.6707461E+00 0.1605203E+01 0.5558795E+01 0.5774215E-01 0.2671468E+00 -0.3666072E+00 -0.9946033E-01
130 2.494065 -0.373820 2.700634 0.1749743E+00 0.6665985E+00 0.1613661E+01 0.5658559E+01 0.4929029E-01 0.2682659E+00 -0.3698821E+00 -0.1016162E+00
132 2.722969 -1.552456 -1.989213 0.1342909E+00 0.5226736E+00 0.9248482E+00 0.4642945E+01 0.3827319E-01 0.1882266E+00 -0.2457849E+00 -0.5755823E-01
133 2.691853 -1.620980 2.003508 0.1723133E+00 0.6621544E+00 0.1573809E+01 0.5552882E+01 0.5730136E-01 0.2635618E+00 -0.3615850E+00 -0.9802319E-01
134 2.723429 1.900633 -0.722292 0.1490244E+00 0.6158861E+00 0.1221892E+01 0.4686787E+01 0.2491435E-01 0.2229196E+00 -0.2918678E+00 -0.6894813E-01
135 3.092126 -0.777313 0.901979 0.1244279E+00 0.5205709E+00 0.8356306E+00 0.4105156E+01 0.1506272E-01 0.1758045E+00 -0.2214663E+00 -0.4566179E-01
136 3.104683 -0.722871 -0.913363 0.1323632E+00 0.5604630E+00 0.9619556E+00 0.4226802E+01 0.8574837E-02 0.1921174E+00 -0.2441191E+00 -0.5200167E-01
137 3.244189 3.127818 0.000244 0.2258052E+00 0.8172636E+00 0.2697851E+01 0.7060044E+01 0.3650098E-02 0.3766238E+00 -0.5489318E+00 -0.1723079E+00
138 2.968400 0.424186 -1.623331 0.1159112E+00 0.4755990E+00 0.7044519E+00 0.3992524E+01 0.1461071E-01 0.1583849E+00 -0.1978700E+00 -0.3948511E-01
139 3.887146 -0.719106 2.221072 0.2232730E+00 0.7943613E+00 0.2593697E+01 0.7128344E+01 0.5948038E-02 0.3683302E+00 -0.5380701E+00 -0.1697399E+00
140 3.908348 -0.626866 -2.225670 0.2256839E+00 0.8004887E+00 0.2651245E+01 0.7201543E+01 0.1008249E-01 0.3736128E+00 -0.5471035E+00 -0.1734907E+00
141 1.348267 2.065845 -0.001569 0.3967766E-01 0.1586465E+00 0.5994026E-01 0.2004900E+01 0.1764433E-01 0.3969401E-01 -0.3972641E-01 -0.3239163E-04
142 -2.199519 1.543658 -1.198549 0.3080177E+00 -0.1541250E+01 0.5266289E+01 -0.6281060E+01 0.1013195E-02 0.1464868E+00 -0.6782860E+00 -0.5317992E+00
143 -1.343821 2.638521 1.644989 0.1362226E+00 0.5187785E+00 0.9386384E+00 0.4790491E+01 0.1024665E+00 0.1900132E+00 -0.2503318E+00 -0.6031862E-01
144 -1.376333 2.639778 -1.606941 0.1451361E+00 0.5619383E+00 0.1107579E+01 0.4915301E+01 0.9067793E-01 0.2087437E+00 -0.2770028E+00 -0.6825913E-01
145 -1.041406 -0.203239 -3.378615 0.2203268E+00 0.8426296E+00 0.2666342E+01 0.6572874E+01 0.1717728E-01 0.3712090E+00 -0.5317606E+00 -0.1605516E+00
146 -1.099996 0.000418 -0.008906 0.1918645E+00 0.5024591E+00 0.1340265E+01 0.8753271E+01 0.7346695E-02 0.2669999E+00 -0.4083849E+00 -0.1413851E+00
147 -1.015042 -0.157972 3.430528 0.2189391E+00 0.8381457E+00 0.2629327E+01 0.6538820E+01 0.1828580E-01 0.3680444E+00 -0.5265524E+00 -0.1585080E+00
148 -0.669950 3.574902 0.822778 0.1138122E+00 0.4382711E+00 0.6316039E+00 0.4202605E+01 0.3974600E-01 0.1497902E+00 -0.1900126E+00 -0.4022243E-01
149 -0.691555 3.597522 -0.776693 0.1522995E+00 0.5885618E+00 0.1220672E+01 0.5085323E+01 0.5051616E-01 0.2228031E+00 -0.2984657E+00 -0.7566263E-01
150 -0.681255 3.822034 2.329898 0.2274977E+00 0.8360612E+00 0.2771574E+01 0.6987740E+01 0.4407702E-02 0.3827677E+00 -0.5565200E+00 -0.1737523E+00
151 -0.174346 2.379024 2.375527 0.1401829E+00 0.5773380E+00 0.1061713E+01 0.4515177E+01 0.2158555E-01 0.2048390E+00 -0.2653435E+00 -0.6050448E-01
152 -0.718522 3.843920 -2.279977 0.2380074E+00 0.8898052E+00 0.3097506E+01 0.7078952E+01 0.2393688E-02 0.4107546E+00 -0.5990578E+00 -0.1883033E+00
153 -0.209415 2.379748 -2.328931 0.1243349E+00 0.5114739E+00 0.8284558E+00 0.4172966E+01 0.1108152E-01 0.1741774E+00 -0.2204864E+00 -0.4630897E-01
154 2.948365 0.349438 1.583930 0.8678868E-01 0.3577489E+00 0.3742256E+00 0.3276977E+01 0.7926457E-02 0.1084721E+00 -0.1275070E+00 -0.1903487E-01
155 -0.056628 0.012328 4.547127 0.2197370E+00 0.8076454E+00 0.2572964E+01 0.6827021E+01 0.1675204E-01 0.3643497E+00 -0.5267881E+00 -0.1624384E+00
156 0.704277 -3.177918 0.861191 0.1421650E+00 0.5807066E+00 0.1109383E+01 0.4595270E+01 0.1362196E-01 0.2079721E+00 -0.2707675E+00 -0.6279542E-01
157 -1.333417 -3.094050 -0.598125 0.3114155E+00 -0.1540486E+01 0.5295721E+01 -0.6400137E+01 0.6960314E-02 0.1540574E+00 -0.6932361E+00 -0.5391788E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
53 0.571294 3.285348 0.007062 0.1219969E-01 0.5647641E-01 0.1426584E-02 0.7888491E+00 -0.8259849E+00 0.1126904E-01 -0.8418982E-02 0.2850061E-02
57 -1.542331 2.091325 0.008312 0.6438625E-02 0.2753773E-01 0.3866569E-03 0.5576225E+00 -0.6516040E+00 0.5229440E-02 -0.3574449E-02 0.1654992E-02
68 -1.069639 0.671063 1.760037 0.4355060E-02 0.1693984E-01 0.1126891E-03 0.4724552E+00 -0.4958273E+00 0.3156778E-02 -0.2078597E-02 0.1078182E-02
70 -1.128174 0.655058 -1.758861 0.4668142E-02 0.1814863E-01 0.1327348E-03 0.4950807E+00 -0.4865226E+00 0.3399148E-02 -0.2261139E-02 0.1138009E-02
75 1.319700 -1.350937 2.646058 0.1119988E-01 0.5004773E-01 0.1043586E-02 0.7719411E+00 -0.6391015E+00 0.9951034E-02 -0.7390136E-02 0.2560899E-02
78 1.745135 0.337775 -0.016301 0.3892321E-02 0.1514647E-01 0.9597955E-04 0.4381769E+00 -0.5087792E+00 0.2800947E-02 -0.1815275E-02 0.9856713E-03
87 1.166546 1.024901 1.650843 0.3853790E-02 0.1570852E-01 0.1062246E-03 0.4155514E+00 -0.3691385E+00 0.2890074E-02 -0.1853018E-02 0.1037056E-02
105 1.166931 1.080335 -1.642302 0.4053029E-02 0.1649960E-01 0.1201841E-03 0.4303011E+00 -0.3209154E+00 0.3045758E-02 -0.1966617E-02 0.1079142E-02
110 1.544596 -1.578142 -0.023153 0.4109970E-02 0.1670002E-01 0.1213335E-03 0.4351381E+00 -0.2847776E+00 0.3086121E-02 -0.1997237E-02 0.1088885E-02
119 1.328205 -1.369104 -2.644475 0.1128367E-01 0.5079919E-01 0.1064074E-02 0.7700284E+00 -0.6272299E+00 0.1009640E-01 -0.7493001E-02 0.2603399E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 103 1 13 2.427287 2.428867 27
2 109 1 24 1.968413 1.969193 26
3 77 1 26 1.957561 1.958802 26
4 120 1 33 1.960014 1.960727 25
5 97 1 39 1.890154 1.890868 25
6 108 1 41 1.740435 1.740455 24
7 90 2 5 1.752827 1.752865 23
8 106 3 15 2.404852 2.406302 27
9 143 3 23 1.943861 1.945551 25
10 151 3 25 1.916853 1.917505 25
11 148 3 34 2.013679 2.014475 25
12 112 3 40 1.916578 1.917320 25
13 150 3 43 1.736198 1.736212 24
14 124 4 16 2.603848 2.605575 29
15 135 4 22 1.963610 1.964296 25
16 154 4 27 2.109313 2.109928 25
17 133 4 35 1.844757 1.845166 22
18 130 4 38 1.840537 1.841058 22
19 139 4 44 1.744800 1.744827 23
20 91 5 13 2.343192 2.344866 27
21 100 5 18 1.917827 1.918287 25
22 145 5 28 1.748845 1.748940 22
23 85 5 29 2.194183 2.194951 27
24 82 5 39 2.072623 2.073288 30
25 137 6 8 1.739907 1.739925 27
26 141 6 15 2.448933 2.450530 27
27 134 6 20 1.893257 1.893812 25
28 126 6 27 1.840085 1.840636 23
29 125 6 31 2.030690 2.031449 26
30 127 6 40 2.012774 2.013559 25
31 155 7 9 1.750471 1.750506 24
32 89 7 16 2.408173 2.409879 27
33 147 7 19 1.751549 1.751622 23
34 99 7 25 1.981496 1.982024 26
35 84 7 32 1.975824 1.976585 26
36 118 7 38 2.185537 2.186362 27
37 102 10 16 2.358874 2.360421 27
38 76 10 17 1.787136 1.787194 26
39 156 10 24 1.936904 1.937313 24
40 95 10 32 1.957809 1.958411 25
41 121 10 35 2.149118 2.149688 27
42 107 10 37 1.758198 1.758216 24
43 128 11 13 2.604323 2.606139 29
44 138 11 20 1.993170 1.993881 24
45 136 11 22 1.938450 1.939096 25
46 129 11 29 1.843656 1.844219 22
47 132 11 33 1.943934 1.944548 24
48 140 11 42 1.740635 1.740651 23
49 80 12 15 2.373208 2.374947 30
50 153 12 18 1.988405 1.988886 24
51 144 12 21 1.941201 1.942723 24
52 152 12 30 1.745738 1.745743 22
53 111 12 31 1.907491 1.908024 26
54 149 12 34 1.920153 1.920640 25
55 93 13 36 1.726606 1.726668 23
56 50 14 19 3.285455 3.320239 37
57 61 14 28 3.235301 3.269998 36
58 146 14 36 1.686480 1.686571 21
59 59 14 45 1.737220 1.742019 25
60 55 14 46 1.724843 1.730432 25
61 98 15 36 1.746065 1.746075 24
62 88 16 36 1.730143 1.730194 23
63 66 17 47 1.724136 1.726821 25
64 52 19 23 2.976787 2.982753 35
65 54 21 28 3.030910 3.041689 36
66 142 21 46 1.006600 1.006678 18
67 64 23 45 1.007822 1.007912 21
68 157 26 47 1.004949 1.005031 17

Timing

Factor
Cpu 157201.58
System 507.01
Elapsed 158624.03


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