GENERAL INFO

Title: /SiMoW Si01Mo02W07O31-0H-iso-34560
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114664
Program: ADF 2019
Author: Buils, Jordi
Formula: Mo2O31SiW7
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 0.56
System 0.02
Elapsed 0.61

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.68
System 0.02
Elapsed 0.74

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.42
System 0.03
Elapsed 0.47

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.20
System 0.02
Elapsed 1.26

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -297.4813 eV
Kinetic Energy 319.4224 eV
Coulomb (Steric+OrbInt) Energy -58.2937 eV
XC Energy -302.8083 eV
Solvation -20.4349 eV
Total Bonding Energy -359.5958 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000063445
Orthogonalized Fragments: 0.00046061259185
SCF: 0.00030419931548

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
-0.52724775 0.78522450 -15.67885526 15.70735720

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.56520927 3.21865578 -4.61976672 -6.47611396 -4.55301462 20.04132323

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.883400 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.659 40.557 193.264 282.479
Internal Energy (kcal.mol-1): 0.889 0.889 96.330 98.108
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 168.773 174.735
G (kJ.mol-1 // kcal.mol-1) -34635.1 // -8278

QTAIM

Geometry in the CP search

Atom x y z
W -0.827766 -3.528463 0.506102
W 2.268254 -2.464874 -0.314840
W 1.272577 1.760782 2.939954
W -2.651870 2.477127 0.516258
W -3.244838 -0.715940 -0.348935
W 0.876351 -1.982378 2.936735
W 3.475218 1.044303 0.516920
O 3.626867 -3.557015 -0.222563
O 1.758763 2.268949 4.536533
O -3.577031 3.926020 0.270956
O 0.425836 -1.496731 0.610168
O 0.028006 0.044575 -1.635692
O 1.079472 1.124288 0.644748
O -1.527245 0.372842 0.591844
O -2.972459 -0.791362 -2.062464
O 3.129213 -0.740704 0.106625
O 1.108581 -2.671518 4.518987
O 1.522655 -0.273716 3.136697
O -2.854857 0.392283 4.554730
O -0.990389 -1.198990 3.165412
O 0.785753 2.978478 -2.067146
O -2.190175 -2.328117 0.083577
O -0.939181 3.072849 0.087039
O 1.295729 4.873585 -0.214666
O -0.532041 1.447720 3.154128
O 2.154421 -2.165690 -2.024305
O 2.196538 -2.749260 1.950889
O 5.195754 1.120388 0.303514
O 3.270809 1.433068 2.274590
O -3.724682 1.238093 -0.380248
O -0.421598 -3.543122 2.269372
O 2.938005 2.547589 -0.425439
O -3.474568 -0.519775 1.992160
O -4.864804 -1.350542 -0.198095
O -2.871512 2.149039 2.274682
O 0.784774 -3.842431 -0.368273
O 1.266042 3.297333 1.997197
O -1.625845 -5.050551 0.272784
Mo 0.988458 3.172540 -0.362909
Mo -2.159119 0.218535 2.977521
Si 0.002105 0.010890 -0.077146

Total CPs

Type CP Number
3,-3 41
3,-1 58
3,+1 22
3,+3 4

CP type: (3,-3) Atom

CP # x y z rho
1 -0.827766 -3.528463 0.506102 0.4361416E+07
2 2.268254 -2.464874 -0.314840 0.4361414E+07
3 1.272577 1.760782 2.939954 0.4361414E+07
4 -2.651870 2.477127 0.516258 0.4361416E+07
5 -3.244838 -0.715940 -0.348935 0.4361414E+07
6 0.876351 -1.982378 2.936735 0.4361414E+07
7 3.475218 1.044303 0.516920 0.4361416E+07
8 3.626867 -3.557015 -0.222563 0.3193154E+03
9 1.758763 2.268949 4.536533 0.3193052E+03
10 -3.577031 3.926020 0.270956 0.3193503E+03
11 0.425836 -1.496731 0.610168 0.3187255E+03
12 0.028006 0.044575 -1.635692 0.3189006E+03
13 1.079472 1.124288 0.644748 0.3187432E+03
14 -1.527245 0.372842 0.591844 0.3187340E+03
15 -2.972459 -0.791362 -2.062464 0.3193590E+03
16 3.129213 -0.740704 0.106625 0.3187790E+03
17 1.108581 -2.671518 4.518987 0.3193196E+03
18 1.522655 -0.273716 3.136697 0.3189046E+03
19 -2.854857 0.392283 4.554730 0.3194553E+03
20 -0.990389 -1.198990 3.165412 0.3189777E+03
21 0.785753 2.978478 -2.067146 0.3195143E+03
22 -2.190175 -2.328117 0.083577 0.3187814E+03
23 -0.939181 3.072849 0.087039 0.3188407E+03
24 1.295729 4.873585 -0.214666 0.3194705E+03
25 -0.532041 1.447720 3.154128 0.3189291E+03
26 2.154421 -2.165690 -2.024305 0.3193567E+03
27 2.196538 -2.749260 1.950889 0.3190980E+03
28 5.195754 1.120388 0.303514 0.3193541E+03
29 3.270809 1.433068 2.274590 0.3190747E+03
30 -3.724682 1.238093 -0.380248 0.3189690E+03
31 -0.421598 -3.543122 2.269372 0.3190850E+03
32 2.938005 2.547589 -0.425439 0.3190237E+03
33 -3.474568 -0.519775 1.992160 0.3192491E+03
34 -4.864804 -1.350542 -0.198095 0.3193157E+03
35 -2.871512 2.149039 2.274682 0.3191242E+03
36 0.784774 -3.842431 -0.368273 0.3189740E+03
37 1.266042 3.297333 1.997197 0.3191502E+03
38 -1.625845 -5.050551 0.272784 0.3193573E+03
39 0.988458 3.172540 -0.362909 0.1240645E+06
40 -2.159119 0.218535 2.977521 0.1240647E+06
41 0.002105 0.010890 -0.077146 0.1943429E+04

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
42 -3.213632 1.803504 0.038527 0.1731729E+00 0.6580571E+00 0.1604407E+01 0.5633992E+01 0.6174069E-01 0.2641549E+00 -0.3637955E+00 -0.9964059E-01
43 -2.765802 2.291722 1.461298 0.2058980E+00 0.7543851E+00 0.2258154E+01 0.6558031E+01 0.5920460E-01 0.3318675E+00 -0.4751388E+00 -0.1432713E+00
45 -3.152344 3.260346 0.382956 0.2440439E+00 0.9143934E+00 0.3265661E+01 0.7182240E+01 0.4965508E-02 0.4260403E+00 -0.6234822E+00 -0.1974419E+00
48 -1.530079 -0.374122 -1.497610 0.7861196E-02 0.2652856E-01 0.1066978E-02 0.8073226E+00 0.5149635E+01 0.5313807E-02 -0.3995473E-02 0.1318334E-02
52 -2.341294 -0.161698 0.132677 0.7212270E-01 0.2614208E+00 0.2097783E+00 0.3294021E+01 0.1840081E-01 0.7945036E-01 -0.9354553E-01 -0.1409516E-01
55 -1.259069 -4.351724 0.379286 0.2454274E+00 0.9182814E+00 0.3299634E+01 0.7219535E+01 0.4243426E-02 0.4292787E+00 -0.6289871E+00 -0.1997084E+00
56 -0.603671 -3.527556 1.452875 0.2018335E+00 0.7422040E+00 0.2172680E+01 0.6447804E+01 0.5908282E-01 0.3231001E+00 -0.4606492E+00 -0.1375491E+00
57 -1.549503 -2.878593 0.279036 0.1672544E+00 0.7125235E+00 0.1635453E+01 0.4910322E+01 0.2792363E-01 0.2645339E+00 -0.3509369E+00 -0.8640302E-01
58 0.013170 0.024601 -0.730932 0.1740674E+00 0.1118187E+01 0.3108781E+01 0.3344215E+01 0.3111364E-02 0.3421753E+00 -0.4048038E+00 -0.6262850E-01
61 -0.623684 0.160275 0.201260 0.1207470E+00 0.5845398E+00 0.1082421E+01 0.3477438E+01 0.1311741E-01 0.1821192E+00 -0.2181034E+00 -0.3598422E-01
65 1.209003 -1.060191 3.035891 0.1815030E+00 0.7479920E+00 0.1898216E+01 0.5360301E+01 0.2265545E-01 0.2917262E+00 -0.3964545E+00 -0.1047282E+00
66 1.113841 -1.100186 -1.585923 0.8332011E-02 0.2931295E-01 0.1435233E-02 0.8050140E+00 0.1211574E+01 0.5868714E-02 -0.4409190E-02 0.1459524E-02
74 2.309476 1.578469 2.569892 0.8798615E-01 0.3506851E+00 0.3750863E+00 0.3420213E+01 0.1870014E-01 0.1084232E+00 -0.1291752E+00 -0.2075197E-01
75 1.165961 1.415432 1.757309 0.4961296E-01 0.1876233E+00 0.9086886E-01 0.2460282E+01 0.4277293E-01 0.5050414E-01 -0.5410246E-01 -0.3598320E-02
76 2.001799 2.824636 -0.378334 0.1034259E+00 0.3981108E+00 0.5226906E+00 0.3944494E+01 0.3105509E-01 0.1317829E+00 -0.1640380E+00 -0.3225518E-01
77 3.002259 -3.057101 -0.261645 0.2391275E+00 0.8847187E+00 0.3104727E+01 0.7175584E+01 0.3277953E-01 0.4119686E+00 -0.6027576E+00 -0.1907890E+00
82 0.039005 -3.680734 0.040275 0.1762862E+00 0.6702359E+00 0.1666941E+01 0.5698353E+01 0.6296539E-01 0.2708410E+00 -0.3741231E+00 -0.1032820E+00
83 1.317389 -1.947897 0.157624 0.6614531E-01 0.2392227E+00 0.1714492E+00 0.3116323E+01 0.1591605E-01 0.7093275E-01 -0.8205983E-01 -0.1112708E-01
84 1.577041 -2.391182 2.393766 0.1994269E+00 0.7442264E+00 0.2126532E+01 0.6303003E+01 0.5518740E-01 0.3194903E+00 -0.4529240E+00 -0.1334337E+00
85 1.001694 -2.356205 3.791781 0.2414769E+00 0.8901163E+00 0.3151735E+01 0.7249237E+01 0.8351583E-02 0.4172137E+00 -0.6118983E+00 -0.1946846E+00
86 0.633352 -1.719849 1.739102 0.4668202E-01 0.1740945E+00 0.7671945E-01 0.2395580E+01 0.5956513E-01 0.4639315E-01 -0.4926266E-01 -0.2869515E-02
87 3.280256 0.091480 0.296430 0.1672282E+00 0.7133921E+00 0.1636345E+01 0.4903064E+01 0.2926030E-01 0.2646407E+00 -0.3509333E+00 -0.8629263E-01
88 -3.478535 0.319348 -0.350067 0.1194883E+00 0.4643717E+00 0.7328172E+00 0.4301533E+01 0.3265664E-01 0.1606249E+00 -0.2051568E+00 -0.4453195E-01
89 -1.731943 2.785579 0.285471 0.1680322E+00 0.7088964E+00 0.1635979E+01 0.4973760E+01 0.2980859E-01 0.2650611E+00 -0.3528980E+00 -0.8783697E-01
90 -1.300860 0.858960 3.059941 0.1007796E+00 0.4251961E+00 0.5341346E+00 0.3537081E+01 0.2371691E-01 0.1335307E+00 -0.1607624E+00 -0.2723170E-01
92 0.426058 1.553555 -1.614939 0.8748406E-02 0.3085603E-01 0.1629712E-02 0.8295095E+00 0.9869646E+00 0.6209145E-02 -0.4704283E-02 0.1504862E-02
93 -0.108707 -1.562128 3.048387 0.1091285E+00 0.4589943E+00 0.6417369E+00 0.3741416E+01 0.2822840E-01 0.1480527E+00 -0.1813569E+00 -0.3330416E-01
94 -2.055746 1.395494 0.541649 0.5039536E-01 0.1894639E+00 0.9298523E-01 0.2500753E+01 0.2351747E-01 0.5131909E-01 -0.5527220E-01 -0.3953113E-02
95 1.399198 0.685577 3.035487 0.1031006E+00 0.4370709E+00 0.5707958E+00 0.3574071E+01 0.2644640E-01 0.1379336E+00 -0.1665995E+00 -0.2866586E-01
96 1.021327 2.112009 0.151049 0.6252265E-01 0.2216191E+00 0.1492778E+00 0.3062444E+01 0.1231832E-01 0.6521553E-01 -0.7502628E-01 -0.9810745E-02
97 1.536721 2.035808 3.802329 0.2393773E+00 0.8868357E+00 0.3105596E+01 0.7170920E+01 0.9631022E-02 0.4127821E+00 -0.6038553E+00 -0.1910732E+00
98 1.270680 2.579912 2.421397 0.2074750E+00 0.7690705E+00 0.2302811E+01 0.6515132E+01 0.5411863E-01 0.3369533E+00 -0.4816389E+00 -0.1446856E+00
99 -4.121938 -1.057630 -0.263537 0.2387285E+00 0.8827575E+00 0.3091605E+01 0.7171534E+01 0.3439343E-01 0.4109065E+00 -0.6011236E+00 -0.1902171E+00
100 0.193229 -2.786076 2.564705 0.8690277E-01 0.3459657E+00 0.3632337E+00 0.3396014E+01 0.1885907E-01 0.1066153E+00 -0.1267392E+00 -0.2012388E-01
101 -0.192015 -2.468606 0.546817 0.5022096E-01 0.1886676E+00 0.9190448E-01 0.2496842E+01 0.2221566E-01 0.5107264E-01 -0.5497838E-01 -0.3905746E-02
102 0.307227 1.577756 3.046230 0.1785778E+00 0.7340566E+00 0.1828452E+01 0.5316135E+01 0.2343047E-01 0.2849405E+00 -0.3863668E+00 -0.1014263E+00
103 1.130398 3.216612 0.860830 0.4765963E-01 0.1850870E+00 0.8980616E-01 0.2332500E+01 0.4076706E-01 0.4883599E-01 -0.5140021E-01 -0.2564225E-02
104 2.235303 1.069449 0.569938 0.4900532E-01 0.1834608E+00 0.8643562E-01 0.2464953E+01 0.2550917E-01 0.4941939E-01 -0.5297358E-01 -0.3554194E-02
105 -2.852840 -0.167673 2.438352 0.1946135E+00 0.7109938E+00 0.1972485E+01 0.6334351E+01 0.6030286E-01 0.3061525E+00 -0.4345565E+00 -0.1284040E+00
106 -2.532174 0.312822 3.820078 0.2304406E+00 0.8318993E+00 0.2804976E+01 0.7174761E+01 0.6923709E-02 0.3873448E+00 -0.5667149E+00 -0.1793700E+00
107 -1.824282 0.300219 1.753904 0.3933309E-01 0.1508723E+00 0.5414878E-01 0.2077784E+01 0.9219950E-01 0.3820705E-01 -0.3869603E-01 -0.4889789E-03
109 -0.022887 3.106614 -0.122463 0.1161148E+00 0.4979257E+00 0.7516869E+00 0.3824676E+01 0.2556870E-01 0.1623378E+00 -0.2001942E+00 -0.3785638E-01
110 -3.346262 -0.605522 0.870155 0.5206277E-01 0.1978937E+00 0.1061823E+00 0.2527706E+01 0.4433744E-01 0.5382468E-01 -0.5817591E-01 -0.4351239E-02
111 -3.097727 -0.756311 -1.276235 0.2441373E+00 0.9153182E+00 0.3285122E+01 0.7179563E+01 0.1902172E-01 0.4263691E+00 -0.6239086E+00 -0.1975395E+00
112 -2.514731 1.218410 2.588035 0.7535762E-01 0.2963516E+00 0.2597903E+00 0.3126208E+01 0.1899542E-01 0.8799429E-01 -0.1019007E+00 -0.1390640E-01
113 0.173048 -0.606438 0.209640 0.1200379E+00 0.5784747E+00 0.1063126E+01 0.3479572E+01 0.1034290E-01 0.1802810E+00 -0.2159433E+00 -0.3566229E-01
114 0.880607 3.067686 -1.274489 0.2331369E+00 0.8713037E+00 0.2968416E+01 0.6984394E+01 0.1896086E-01 0.3987809E+00 -0.5797360E+00 -0.1809550E+00
115 1.154982 4.082649 -0.279459 0.2294140E+00 0.8328746E+00 0.2804916E+01 0.7113229E+01 0.3218164E-01 0.3856636E+00 -0.5631085E+00 -0.1774449E+00
116 4.405594 1.085770 0.401088 0.2447753E+00 0.9154356E+00 0.3281059E+01 0.7209936E+01 0.3477625E-02 0.4275823E+00 -0.6263056E+00 -0.1987234E+00
117 -1.525233 -0.522963 3.067931 0.1660232E+00 0.6829342E+00 0.1545344E+01 0.5060368E+01 0.2602350E-01 0.2578182E+00 -0.3449027E+00 -0.8708459E-01
118 0.443708 0.464655 0.224698 0.1204412E+00 0.5810459E+00 0.1071405E+01 0.3483599E+01 0.8600005E-02 0.1811798E+00 -0.2170981E+00 -0.3591829E-01
119 1.472818 -3.175886 -0.327434 0.1155352E+00 0.4493402E+00 0.6804303E+00 0.4203020E+01 0.2818198E-01 0.1535811E+00 -0.1948272E+00 -0.4124606E-01
120 2.214343 -2.601025 0.868445 0.6248962E-01 0.2424704E+00 0.1650974E+00 0.2796626E+01 0.1738178E-01 0.6866584E-01 -0.7671410E-01 -0.8048254E-02
121 2.713230 -1.546962 -0.087587 0.1258489E+00 0.5413346E+00 0.9117919E+00 0.4023123E+01 0.2280534E-01 0.1809664E+00 -0.2265992E+00 -0.4563278E-01
122 -2.676426 -1.562458 -0.115716 0.1252982E+00 0.5402713E+00 0.9048328E+00 0.4001682E+01 0.2183898E-01 0.1801283E+00 -0.2251888E+00 -0.4506047E-01
123 2.205923 -2.303439 -1.239267 0.2423893E+00 0.9235257E+00 0.3271591E+01 0.7031048E+01 0.1840668E-01 0.4244774E+00 -0.6180733E+00 -0.1935959E+00
124 3.354284 1.253723 1.460346 0.2007165E+00 0.7385552E+00 0.2147775E+01 0.6420007E+01 0.6038611E-01 0.3206563E+00 -0.4566737E+00 -0.1360175E+00
125 3.173137 1.845376 0.014937 0.1799668E+00 0.6789724E+00 0.1733828E+01 0.5822129E+01 0.6094007E-01 0.2778731E+00 -0.3860031E+00 -0.1081300E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
44 -2.165405 1.058806 1.622064 0.2166008E-01 0.7381509E-01 0.5658189E-02 0.1571212E+01 -0.1859044E+01 0.1713498E-01 -0.1581619E-01 0.1318793E-02
46 -1.149472 -1.211358 0.239036 0.1073532E-01 0.4400003E-01 0.1463290E-02 0.8181858E+00 -0.1383286E+01 0.8833346E-02 -0.6666685E-02 0.2166661E-02
49 -1.543709 -0.367841 -1.383152 0.7854573E-02 0.2600113E-01 0.9138120E-03 0.8225427E+00 -0.6442608E+01 0.5224649E-02 -0.3949015E-02 0.1275634E-02
50 1.111433 -1.153211 -1.225323 0.8108964E-02 0.2696697E-01 0.8429743E-03 0.8363537E+00 -0.2489126E+01 0.5434242E-02 -0.4126742E-02 0.1307501E-02
51 -1.613012 -1.493674 1.529480 0.4138512E-02 0.1683872E-01 0.2287000E-03 0.4365605E+00 -0.1167627E+01 0.3112750E-02 -0.2015820E-02 0.1096930E-02
53 -2.623045 -0.195724 1.037641 0.2711582E-01 0.1019866E+00 0.1321605E-01 0.1653641E+01 -0.2743450E+01 0.2402482E-01 -0.2255299E-01 0.1471834E-02
54 -0.006392 -0.006406 3.112448 0.1108002E-01 0.5295589E-01 0.1885925E-02 0.7165827E+00 -0.1254314E+01 0.1040712E-01 -0.7575264E-02 0.2831855E-02
59 -0.698417 -0.721874 1.611013 0.7481301E-02 0.2985059E-01 0.6479300E-03 0.6606256E+00 -0.1350828E+01 0.5796768E-02 -0.4130888E-02 0.1665880E-02
62 -0.476338 1.610498 0.231029 0.1044816E-01 0.4202494E-01 0.1352055E-02 0.8187902E+00 -0.1392420E+01 0.8437891E-02 -0.6369546E-02 0.2068345E-02
63 -0.328553 0.942443 1.604365 0.7745016E-02 0.3111744E-01 0.7067876E-03 0.6713978E+00 -0.1354612E+01 0.6056747E-02 -0.4334134E-02 0.1722612E-02
64 -0.523382 2.152248 1.527614 0.4241156E-02 0.1700766E-01 0.2435867E-03 0.4502382E+00 -0.1265269E+01 0.3153672E-02 -0.2055430E-02 0.1098242E-02
68 0.967111 -0.231696 1.599195 0.8086968E-02 0.3277318E-01 0.7749477E-03 0.6850739E+00 -0.1342992E+01 0.6397699E-02 -0.4602103E-02 0.1795596E-02
69 1.634178 -0.390520 0.258096 0.1041122E-01 0.4224709E-01 0.1355427E-02 0.8096909E+00 -0.1386493E+01 0.8466478E-02 -0.6371182E-02 0.2095296E-02
71 1.122035 2.427393 0.974176 0.2557030E-01 0.9494792E-01 0.9534075E-02 0.1610723E+01 -0.1887617E+01 0.2219694E-01 -0.2065689E-01 0.1540043E-02
72 1.923902 1.911421 0.096699 0.3023246E-01 0.1168286E+00 0.1902076E-01 0.1730560E+01 -0.4218397E+01 0.2789555E-01 -0.2658395E-01 0.1311597E-02
73 2.054689 1.318977 1.566645 0.2451731E-01 0.8383429E-01 0.8309880E-02 0.1700772E+01 -0.2269391E+01 0.1991334E-01 -0.1886811E-01 0.1045232E-02
78 1.467213 -2.160700 1.021859 0.2854715E-01 0.1073391E+00 0.1423924E-01 0.1711826E+01 -0.2529283E+01 0.2554593E-01 -0.2425709E-01 0.1288847E-02
79 -2.597772 0.860555 0.138508 0.3220720E-01 0.1257705E+00 0.2213667E-01 0.1786306E+01 -0.4582032E+01 0.3032278E-01 -0.2920293E-01 0.1119848E-02
80 0.112013 -2.427899 1.560735 0.2398659E-01 0.8064745E-01 0.7475877E-02 0.1704655E+01 -0.2149185E+01 0.1916941E-01 -0.1817696E-01 0.9924496E-03
81 2.152097 -0.653532 1.545517 0.4442647E-02 0.1798005E-01 0.2879462E-03 0.4601422E+00 -0.1442955E+01 0.3341399E-02 -0.2187786E-02 0.1153613E-02
91 0.472367 1.586208 -1.191690 0.8382281E-02 0.2714726E-01 0.8292592E-03 0.8779924E+00 -0.2276614E+01 0.5517673E-02 -0.4248530E-02 0.1269143E-02
108 0.614901 -2.655719 0.134359 0.3136685E-01 0.1222981E+00 0.2112185E-01 0.1757836E+01 -0.4878529E+01 0.2934051E-01 -0.2810650E-01 0.1234009E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
47 -1.524402 -1.446583 1.480180 0.4135604E-02 0.1688941E-01 0.1992515E-03 0.4347406E+00 -0.8475133E+00 0.3120841E-02 -0.2019327E-02 0.1101513E-02
60 -0.033975 -0.006793 1.925057 0.4173144E-02 0.1654079E-01 0.9503386E-04 0.4506392E+00 -0.5585804E-01 0.3067380E-02 -0.1999560E-02 0.1067819E-02
67 -0.532991 2.005985 1.455405 0.4231745E-02 0.1706669E-01 0.1965193E-03 0.4470230E+00 -0.7681922E+00 0.3162331E-02 -0.2057990E-02 0.1104340E-02
70 1.968581 -0.547058 1.435515 0.4408476E-02 0.1799970E-01 0.2053134E-03 0.4537626E+00 -0.6332411E+00 0.3340266E-02 -0.2180607E-02 0.1159659E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 101 1 13 2.389620 2.390326 27
2 57 1 24 1.864273 1.864447 22
3 56 1 33 1.809505 1.809789 23
4 82 1 39 1.861020 1.861436 24
5 55 1 41 1.734393 1.734403 21
6 77 2 5 1.745599 1.745627 22
7 96 3 15 2.284511 2.285133 27
8 114 3 23 1.727186 1.727214 21
9 109 3 25 1.981964 1.982335 25
10 115 3 26 1.734920 1.734971 21
11 76 3 34 2.048221 2.049201 25
12 103 3 40 2.379649 2.380184 27
13 107 4 16 2.472758 2.473173 29
14 106 4 21 1.732578 1.732607 25
15 117 4 22 1.846784 1.847299 22
16 90 4 27 2.046819 2.047316 27
17 105 4 35 1.801789 1.802286 23
18 112 4 38 2.174473 2.175594 25
19 83 5 13 2.277597 2.278063 27
20 121 5 18 1.972725 1.972952 23
21 123 5 28 1.739178 1.739181 20
22 120 5 29 2.284633 2.285129 27
23 119 5 39 2.025150 2.025956 25
24 97 6 8 1.744613 1.744625 24
25 75 6 15 2.389641 2.390233 27
26 95 6 20 2.059230 2.059453 25
27 102 6 27 1.844051 1.844479 23
28 74 6 31 2.131440 2.132328 27
29 98 6 40 1.802725 1.803017 23
30 45 7 9 1.736486 1.736497 23
31 94 7 16 2.387156 2.387879 27
32 89 7 25 1.863443 1.863637 22
33 42 7 32 1.868115 1.868514 23
34 43 7 38 1.802204 1.802466 23
35 52 10 16 2.240678 2.240927 25
36 111 10 17 1.736681 1.736691 21
37 122 10 24 1.974461 1.974703 23
38 88 10 32 2.012331 2.013239 25
39 110 10 35 2.360505 2.361000 27
40 99 10 37 1.746356 1.746391 22
41 86 11 13 2.419035 2.419485 27
42 85 11 19 1.741369 1.741380 21
43 65 11 20 1.837722 1.838123 24
44 93 11 22 2.037329 2.037561 24
45 84 11 29 1.817386 1.817798 23
46 100 11 33 2.136813 2.137751 26
47 104 12 15 2.400486 2.401238 27
48 87 12 18 1.863951 1.864111 22
49 116 12 30 1.735390 1.735395 20
50 124 12 31 1.811719 1.812018 23
51 125 12 34 1.853781 1.854152 22
52 113 13 36 1.710226 1.710306 22
53 48 14 17 3.143838 3.247493 35
54 92 14 23 3.060739 3.109646 33
55 66 14 28 3.091590 3.143411 33
56 58 14 36 1.559125 1.559126 20
57 118 15 36 1.709241 1.709328 21
58 61 16 36 1.708059 1.708111 22

Timing

Factor
Cpu 23542.59
System 1257.09
Elapsed 25381.02


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