GENERAL INFO

Title: /SiMo Si01Mo09O31-0H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114631
Program: ADF 2019
Author: Buils, Jordi
Formula: Mo9O31Si
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 0.59
System 0.04
Elapsed 0.68

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.75
System 0.02
Elapsed 0.81

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.46
System 0.01
Elapsed 0.51

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -254.3733 eV
Kinetic Energy 323.7339 eV
Coulomb (Steric+OrbInt) Energy -130.3226 eV
XC Energy -267.3804 eV
Solvation -20.3711 eV
Total Bonding Energy -348.7135 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000079346
Orthogonalized Fragments: 0.00039622181539
SCF: 0.00015772999204

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
0.23379195 0.01789539 -18.04299390 18.04451739

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.64405175 0.16242078 -0.08182054 -5.98249780 0.16264742 11.62654955

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.851946 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 47.595 39.595 182.955 270.145
Internal Energy (kcal.mol-1): 0.889 0.889 94.652 96.430
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 165.585 171.547
G (kJ.mol-1 // kcal.mol-1) -33576.8 // -8025

QTAIM

Geometry in the CP search

Atom x y z
Mo -0.830718 -3.577049 0.510225
Mo 0.962144 3.112302 -0.404374
Mo -2.175286 0.193454 2.967494
Mo 2.231875 -2.396919 -0.369618
Mo 1.264052 1.782887 2.961202
Mo -2.687433 2.510999 0.526041
Mo -3.184062 -0.719188 -0.387786
Mo 0.911029 -1.986275 2.975090
Mo 3.524836 1.072410 0.511639
O 3.556455 -3.510042 -0.196997
O 1.791419 2.240395 4.556348
O -3.601298 3.962704 0.292378
O 0.485792 -1.483496 0.651017
O -0.013760 0.010347 -1.588143
O 1.044348 1.166209 0.647315
O -1.533353 0.324672 0.657413
O -2.956028 -0.757825 -2.099567
O 3.138693 -0.697310 0.058978
O 1.042054 -2.678183 4.567017
O 1.546879 -0.284121 3.169933
O -2.838844 0.427047 4.560143
O -1.012764 -1.205318 3.170359
O 0.799530 2.943238 -2.115321
O -2.160354 -2.353484 0.029171
O -0.965267 3.048371 0.028880
O 1.261845 4.814413 -0.217547
O -0.526866 1.464196 3.162748
O 2.154640 -2.156609 -2.078649
O 2.207843 -2.794342 2.038563
O 5.237777 1.147789 0.277038
O 3.307397 1.428590 2.261614
O -3.688989 1.270203 -0.417051
O -0.431065 -3.574592 2.263465
O 2.934838 2.546532 -0.444750
O -3.524240 -0.529944 2.039959
O -4.807059 -1.317475 -0.209072
O -2.883254 2.151101 2.277352
O 0.752134 -3.819908 -0.422856
O 1.299905 3.314865 2.039216
O -1.631753 -5.091920 0.263464
Si -0.003095 0.001279 -0.024871

Total CPs

Type CP Number
3,-3 41
3,-1 58
3,+1 19
3,+3 1

CP type: (3,-3) Atom

CP # x y z rho
1 -0.830718 -3.577049 0.510225 0.1240652E+06
2 0.962144 3.112302 -0.404374 0.1240646E+06
3 -2.175286 0.193454 2.967494 0.1240646E+06
4 2.231875 -2.396919 -0.369618 0.1240646E+06
5 1.264052 1.782887 2.961202 0.1240646E+06
6 -2.687433 2.510999 0.526041 0.1240652E+06
7 -3.184062 -0.719188 -0.387786 0.1240646E+06
8 0.911029 -1.986275 2.975090 0.1240647E+06
9 3.524836 1.072410 0.511639 0.1240653E+06
10 3.556455 -3.510042 -0.196997 0.3194596E+03
11 1.791419 2.240395 4.556348 0.3194184E+03
12 -3.601298 3.962704 0.292378 0.3194685E+03
13 0.485792 -1.483496 0.651017 0.3187620E+03
14 -0.013760 0.010347 -1.588143 0.3189018E+03
15 1.044348 1.166209 0.647315 0.3187636E+03
16 -1.533353 0.324672 0.657413 0.3187628E+03
17 -2.956028 -0.757825 -2.099567 0.3195067E+03
18 3.138693 -0.697310 0.058978 0.3189196E+03
19 1.042054 -2.678183 4.567017 0.3194197E+03
20 1.546879 -0.284121 3.169933 0.3190525E+03
21 -2.838844 0.427047 4.560143 0.3194199E+03
22 -1.012764 -1.205318 3.170359 0.3190460E+03
23 0.799530 2.943238 -2.115321 0.3195074E+03
24 -2.160354 -2.353484 0.029171 0.3189186E+03
25 -0.965267 3.048371 0.028880 0.3189194E+03
26 1.261845 4.814413 -0.217547 0.3194611E+03
27 -0.526866 1.464196 3.162748 0.3190471E+03
28 2.154640 -2.156609 -2.078649 0.3195074E+03
29 2.207843 -2.794342 2.038563 0.3192861E+03
30 5.237777 1.147789 0.277038 0.3194701E+03
31 3.307397 1.428590 2.261614 0.3192185E+03
32 -3.688989 1.270203 -0.417051 0.3191036E+03
33 -0.431065 -3.574592 2.263465 0.3192245E+03
34 2.934838 2.546532 -0.444750 0.3191011E+03
35 -3.524240 -0.529944 2.039959 0.3192956E+03
36 -4.807059 -1.317475 -0.209072 0.3194594E+03
37 -2.883254 2.151101 2.277352 0.3192224E+03
38 0.752134 -3.819908 -0.422856 0.3191023E+03
39 1.299905 3.314865 2.039216 0.3193007E+03
40 -1.631753 -5.091920 0.263464 0.3194680E+03
41 -0.003095 0.001279 -0.024871 0.1943418E+04

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
42 -3.428263 0.326320 -0.385504 0.1023785E+00 0.3947399E+00 0.5122602E+00 0.3911264E+01 0.3055258E-01 0.1301205E+00 -0.1615560E+00 -0.3143550E-01
43 -3.207535 1.841877 0.029295 0.1697109E+00 0.6289022E+00 0.1490879E+01 0.5700062E+01 0.5848343E-01 0.2541830E+00 -0.3511403E+00 -0.9695739E-01
45 -2.082605 1.393002 0.579618 0.3920767E-01 0.1507741E+00 0.5381939E-01 0.2068099E+01 0.4314456E-01 0.3812135E-01 -0.3854917E-01 -0.4278184E-03
47 -2.529968 1.207314 2.586454 0.7180143E-01 0.2846033E+00 0.2360693E+00 0.3003275E+01 0.1812082E-01 0.8304813E-01 -0.9494544E-01 -0.1189730E-01
48 -2.787005 2.309377 1.456864 0.1948661E+00 0.7061146E+00 0.1974742E+01 0.6391929E+01 0.5558339E-01 0.3057455E+00 -0.4349624E+00 -0.1292169E+00
49 -1.772229 2.785622 0.263961 0.1547172E+00 0.6475137E+00 0.1340643E+01 0.4745281E+01 0.1973786E-01 0.2359454E+00 -0.3100123E+00 -0.7406695E-01
52 0.012736 -3.690608 0.018918 0.1693357E+00 0.6283467E+00 0.1485112E+01 0.5684098E+01 0.5840405E-01 0.2535405E+00 -0.3499942E+00 -0.9645377E-01
56 0.210445 -2.798371 2.582966 0.7100591E-01 0.2810487E+00 0.2297655E+00 0.2985307E+01 0.1779425E-01 0.8180049E-01 -0.9333879E-01 -0.1153830E-01
58 -0.165094 -2.493569 0.568327 0.3910315E-01 0.1501105E+00 0.5338400E-01 0.2068021E+01 0.4490724E-01 0.3795306E-01 -0.3837851E-01 -0.4254458E-03
61 1.103567 -1.116378 -1.554642 0.8264477E-02 0.2842230E-01 0.1324792E-02 0.8190546E+00 0.1647588E+01 0.5707026E-02 -0.4308476E-02 0.1398549E-02
65 1.443702 -3.126511 -0.379907 0.1021927E+00 0.3931792E+00 0.5091851E+00 0.3914916E+01 0.3043651E-01 0.1296659E+00 -0.1610369E+00 -0.3137105E-01
66 2.204411 -2.591227 0.877448 0.4106557E-01 0.1586281E+00 0.6325546E-01 0.2123389E+01 0.7864995E-01 0.4047256E-01 -0.4128810E-01 -0.8155371E-03
67 2.189311 -2.268802 -1.284062 0.2330791E+00 0.8591697E+00 0.2938048E+01 0.7080104E+01 0.1826839E-01 0.3966537E+00 -0.5785150E+00 -0.1818613E+00
69 1.594397 -2.415747 2.464284 0.1999042E+00 0.7211146E+00 0.2072022E+01 0.6530987E+01 0.5128079E-01 0.3164187E+00 -0.4525587E+00 -0.1361400E+00
70 1.331319 -1.909930 0.153353 0.7261559E-01 0.2584967E+00 0.2114798E+00 0.3369312E+01 0.2147275E-01 0.7937262E-01 -0.9412106E-01 -0.1474844E-01
72 2.697102 -1.497543 -0.139241 0.1185857E+00 0.5088646E+00 0.7869113E+00 0.3876127E+01 0.1896135E-01 0.1669951E+00 -0.2067740E+00 -0.3977894E-01
73 -2.319253 -0.188290 0.148185 0.7337640E-01 0.2606672E+00 0.2160716E+00 0.3399806E+01 0.2128045E-01 0.8037027E-01 -0.9557375E-01 -0.1520348E-01
74 -1.828467 0.265224 1.780914 0.4590491E-01 0.1785816E+00 0.8043722E-01 0.2270953E+01 0.4315550E-01 0.4666155E-01 -0.4867768E-01 -0.2016136E-02
75 -1.307178 0.855383 3.060979 0.9056541E-01 0.3803969E+00 0.4218421E+00 0.3308619E+01 0.1898416E-01 0.1158407E+00 -0.1365821E+00 -0.2074144E-01
78 0.415801 1.528218 -1.557286 0.8576270E-02 0.2930313E-01 0.1399580E-02 0.8450128E+00 0.1866397E+01 0.5915584E-02 -0.4505387E-02 0.1410197E-02
79 0.314698 1.597250 3.059052 0.1741521E+00 0.7030372E+00 0.1681508E+01 0.5323322E+01 0.2427780E-01 0.2731101E+00 -0.3704609E+00 -0.9735081E-01
81 0.425359 0.478477 0.255313 0.1218837E+00 0.5931901E+00 0.1111181E+01 0.3480662E+01 0.1421960E-01 0.1848939E+00 -0.2214904E+00 -0.3659642E-01
82 1.233862 -1.075475 3.069476 0.1755149E+00 0.7068066E+00 0.1706510E+01 0.5364169E+01 0.2473543E-01 0.2757773E+00 -0.3748531E+00 -0.9907571E-01
83 -1.537892 -0.382733 -1.561595 0.8617653E-02 0.2963545E-01 0.1445200E-02 0.8422675E+00 0.1642393E+01 0.5979281E-02 -0.4549701E-02 0.1429580E-02
85 -3.343116 -0.613913 0.868749 0.3939565E-01 0.1518045E+00 0.5719972E-01 0.2070502E+01 0.9217391E-01 0.3839706E-01 -0.3884300E-01 -0.4459407E-03
86 -1.544420 -0.539623 3.066172 0.1741676E+00 0.7033837E+00 0.1683545E+01 0.5321487E+01 0.2475045E-01 0.2731909E+00 -0.3705359E+00 -0.9734500E-01
87 -1.258646 -4.386559 0.377854 0.2305921E+00 0.8467490E+00 0.2842940E+01 0.7056659E+01 0.3867333E-02 0.3900923E+00 -0.5684973E+00 -0.1784050E+00
88 -0.611510 -3.566872 1.442141 0.1949786E+00 0.7070632E+00 0.1977326E+01 0.6389495E+01 0.5558975E-01 0.3060846E+00 -0.4354034E+00 -0.1293188E+00
89 -1.527902 -2.921344 0.256481 0.1552011E+00 0.6505424E+00 0.1353309E+01 0.4747835E+01 0.1969355E-01 0.2371182E+00 -0.3116009E+00 -0.7448264E-01
90 0.991298 2.100702 0.135227 0.7366981E-01 0.2610060E+00 0.2174805E+00 0.3418052E+01 0.2087170E-01 0.8067316E-01 -0.9609483E-01 -0.1542167E-01
91 0.876049 3.020998 -1.320008 0.2335296E+00 0.8556953E+00 0.2937831E+01 0.7131769E+01 0.1941198E-01 0.3968917E+00 -0.5798597E+00 -0.1829679E+00
92 2.316610 1.588677 2.575426 0.7251241E-01 0.2882029E+00 0.2422595E+00 0.3014871E+01 0.1798091E-01 0.8423776E-01 -0.9642479E-01 -0.1218703E-01
93 1.134962 3.198931 0.859751 0.3793546E-01 0.1456692E+00 0.5213836E-01 0.2026070E+01 0.1031648E+00 0.3657554E-01 -0.3673377E-01 -0.1582310E-03
94 2.249444 1.107954 0.567055 0.3831848E-01 0.1470848E+00 0.5078034E-01 0.2040449E+01 0.5022997E-01 0.3701909E-01 -0.3726698E-01 -0.2478951E-03
95 3.398031 1.263134 1.441606 0.1945421E+00 0.7054357E+00 0.1967827E+01 0.6380358E+01 0.5597385E-01 0.3051115E+00 -0.4338640E+00 -0.1287525E+00
96 3.196648 1.849945 0.008078 0.1692210E+00 0.6283150E+00 0.1483567E+01 0.5677965E+01 0.5788512E-01 0.2533671E+00 -0.3496555E+00 -0.9628836E-01
98 1.286000 2.592720 2.458618 0.2017848E+00 0.7287031E+00 0.2115775E+01 0.6564623E+01 0.5087957E-01 0.3207697E+00 -0.4593637E+00 -0.1385940E+00
99 1.988391 2.796908 -0.407922 0.1023945E+00 0.3946304E+00 0.5122127E+00 0.3913368E+01 0.3105645E-01 0.1301190E+00 -0.1615803E+00 -0.3146137E-01
100 1.146687 1.448909 1.772761 0.4552080E-01 0.1771513E+00 0.7895314E-01 0.2257453E+01 0.4257580E-01 0.4618815E-01 -0.4808849E-01 -0.1900340E-02
101 4.440212 1.112854 0.385790 0.2310426E+00 0.8466766E+00 0.2850854E+01 0.7080257E+01 0.3587289E-02 0.3908914E+00 -0.5701137E+00 -0.1792223E+00
102 3.310048 0.137392 0.272160 0.1562825E+00 0.6550014E+00 0.1373827E+01 0.4770399E+01 0.1973363E-01 0.2393593E+00 -0.3149683E+00 -0.7560896E-01
103 -2.530729 0.320329 3.817565 0.2253024E+00 0.8253093E+00 0.2699700E+01 0.6965294E+01 0.5849096E-02 0.3770733E+00 -0.5478193E+00 -0.1707460E+00
104 -0.629437 0.133229 0.259463 0.1213996E+00 0.5888524E+00 0.1096688E+01 0.3483124E+01 0.1289550E-01 0.1836023E+00 -0.2199915E+00 -0.3638920E-01
105 -0.050086 3.065728 -0.170950 0.1178091E+00 0.5040666E+00 0.7719770E+00 0.3870406E+01 0.1857782E-01 0.1653004E+00 -0.2045841E+00 -0.3928372E-01
106 -0.095837 -1.571100 3.068597 0.9168005E-01 0.3850487E+00 0.4334660E+00 0.3335971E+01 0.1915148E-01 0.1176961E+00 -0.1391300E+00 -0.2143391E-01
107 0.680345 -1.715776 1.781928 0.4440611E-01 0.1724371E+00 0.7418101E-01 0.2225293E+01 0.4912708E-01 0.4472797E-01 -0.4634667E-01 -0.1618700E-02
108 1.124835 4.022762 -0.299487 0.2275067E+00 0.8262904E+00 0.2753737E+01 0.7070838E+01 0.3507842E-01 0.3811553E+00 -0.5557380E+00 -0.1745827E+00
109 -3.061828 -0.738555 -1.303773 0.2332542E+00 0.8570837E+00 0.2936023E+01 0.7106224E+01 0.1887638E-01 0.3966235E+00 -0.5789761E+00 -0.1823526E+00
110 -2.889662 -0.186167 2.461780 0.2011163E+00 0.7255777E+00 0.2099243E+01 0.6556538E+01 0.5162866E-01 0.3191495E+00 -0.4569046E+00 -0.1377551E+00
111 2.939061 -2.994401 -0.272346 0.2272115E+00 0.8279103E+00 0.2752688E+01 0.7041747E+01 0.3473887E-01 0.3808990E+00 -0.5548204E+00 -0.1739214E+00
112 1.406717 0.698093 3.061732 0.8917464E-01 0.3750396E+00 0.4082682E+00 0.3270431E+01 0.1880569E-01 0.1136125E+00 -0.1334651E+00 -0.1985258E-01
113 1.547964 2.027085 3.812666 0.2252223E+00 0.8250061E+00 0.2697930E+01 0.6963725E+01 0.6067615E-02 0.3768808E+00 -0.5475102E+00 -0.1706293E+00
114 -3.175868 3.286654 0.400716 0.2306269E+00 0.8470362E+00 0.2844463E+01 0.7056043E+01 0.4089527E-02 0.3902029E+00 -0.5686467E+00 -0.1784438E+00
115 0.197502 -0.606631 0.256681 0.1223958E+00 0.5968920E+00 0.1124354E+01 0.3483333E+01 0.1357606E-01 0.1861142E+00 -0.2230055E+00 -0.3689123E-01
116 0.979859 -2.357655 3.824858 0.2255327E+00 0.8245166E+00 0.2701573E+01 0.6983873E+01 0.5581394E-02 0.3773494E+00 -0.5485696E+00 -0.1712202E+00
117 -4.053337 -1.037093 -0.287160 0.2271242E+00 0.8262007E+00 0.2746383E+01 0.7051797E+01 0.3524585E-01 0.3804584E+00 -0.5543667E+00 -0.1739083E+00
118 -2.635113 -1.571252 -0.162974 0.1187844E+00 0.5092663E+00 0.7881574E+00 0.3883895E+01 0.1875353E-01 0.1672917E+00 -0.2072669E+00 -0.3997517E-01
119 -0.007500 0.004935 -0.680033 0.1725616E+00 0.1098034E+01 0.3030237E+01 0.3356636E+01 0.1970387E-03 0.3365767E+00 -0.3986447E+00 -0.6206806E-01

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
44 -2.541005 0.989032 0.204454 0.2856257E-01 0.1100627E+00 0.1599119E-01 0.1670970E+01 -0.3327082E+01 0.2600676E-01 -0.2449785E-01 0.1508916E-02
46 -2.190781 1.115008 1.580847 0.2123687E-01 0.7379409E-01 0.6565194E-02 0.1520813E+01 -0.2418152E+01 0.1697514E-01 -0.1550176E-01 0.1473383E-02
50 1.572324 -2.202349 1.011127 0.2484236E-01 0.9287242E-01 0.9366706E-02 0.1569331E+01 -0.1963576E+01 0.2155155E-01 -0.1988500E-01 0.1666555E-02
51 -1.097880 -1.264960 0.227702 0.1049097E-01 0.4201138E-01 0.1390476E-02 0.8246552E+00 -0.1422352E+01 0.8445434E-02 -0.6388023E-02 0.2057411E-02
53 2.064928 1.339454 1.563159 0.2110417E-01 0.7341635E-01 0.6553882E-02 0.1512751E+01 -0.2470482E+01 0.1686359E-01 -0.1537309E-01 0.1490501E-02
54 0.416182 -2.687459 0.197898 0.2855517E-01 0.1102426E+00 0.1607775E-01 0.1667522E+01 -0.3370403E+01 0.2603344E-01 -0.2450622E-01 0.1527220E-02
55 0.130723 -2.447981 1.580705 0.2092436E-01 0.7257297E-01 0.6280994E-02 0.1508662E+01 -0.2363192E+01 0.1665750E-01 -0.1517175E-01 0.1485745E-02
57 0.993173 -0.177963 1.636660 0.7703280E-02 0.3101825E-01 0.7097532E-03 0.6675064E+00 -0.1365100E+01 0.6032411E-02 -0.4310260E-02 0.1722151E-02
59 -0.552483 1.584071 0.227705 0.1046674E-01 0.4200607E-01 0.1386130E-02 0.8215874E+00 -0.1418975E+01 0.8438996E-02 -0.6376477E-02 0.2062520E-02
60 0.440593 1.553429 -1.284136 0.8480197E-02 0.2732704E-01 0.9299276E-03 0.8892636E+00 -0.3184520E+01 0.5567045E-02 -0.4302331E-02 0.1264714E-02
62 1.657610 -0.316738 0.245260 0.1024302E-01 0.4115703E-01 0.1326444E-02 0.8088767E+00 -0.1417683E+01 0.8246628E-02 -0.6203999E-02 0.2042629E-02
63 1.115814 2.484872 0.989378 0.2426715E-01 0.9028921E-01 0.8622239E-02 0.1552418E+01 -0.1890188E+01 0.2088848E-01 -0.1920465E-01 0.1683826E-02
68 1.112690 -1.154965 -1.264477 0.8149467E-02 0.2653515E-01 0.8594426E-03 0.8570515E+00 -0.2943374E+01 0.5370108E-02 -0.4106429E-02 0.1263680E-02
71 -0.654918 -0.768907 1.637467 0.7745877E-02 0.3120436E-01 0.7174677E-03 0.6696517E+00 -0.1363980E+01 0.6071395E-02 -0.4341701E-02 0.1729694E-02
76 -0.334162 0.946987 1.630757 0.7847454E-02 0.3172618E-01 0.7426079E-03 0.6730954E+00 -0.1365252E+01 0.6177479E-02 -0.4423411E-02 0.1754067E-02
77 0.002846 -0.009826 3.132559 0.1020548E-01 0.4749123E-01 0.1521283E-02 0.6967152E+00 -0.1252547E+01 0.9293867E-02 -0.6714925E-02 0.2578942E-02
80 -2.705785 -0.269098 1.001226 0.2462792E-01 0.9187107E-01 0.8989728E-02 0.1563678E+01 -0.1908779E+01 0.2129754E-01 -0.1962732E-01 0.1670225E-02
84 -1.574309 -0.375423 -1.262894 0.8490601E-02 0.2742939E-01 0.9204856E-03 0.8877577E+00 -0.2952353E+01 0.5586175E-02 -0.4315003E-02 0.1271172E-02
97 2.134716 1.685905 0.195817 0.2847893E-01 0.1098754E+00 0.1573612E-01 0.1665656E+01 -0.3158823E+01 0.2593818E-01 -0.2440750E-01 0.1530673E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
64 0.003298 -0.006932 1.974135 0.4085871E-02 0.1612503E-01 0.9010766E-04 0.4462591E+00 -0.4508616E-01 0.2987335E-02 -0.1943414E-02 0.1043921E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 58 1 13 2.477092 2.477689 29
2 89 1 24 1.869880 1.870083 23
3 88 1 33 1.798216 1.798522 23
4 52 1 39 1.853386 1.853810 23
5 87 1 41 1.731295 1.731323 22
6 111 2 5 1.738779 1.738876 23
7 90 3 15 2.213613 2.214130 25
8 91 3 23 1.726953 1.726992 22
9 105 3 25 1.976540 1.976901 24
10 108 3 26 1.738364 1.738460 25
11 99 3 34 2.052619 2.053530 25
12 93 3 40 2.475126 2.475566 29
13 74 4 16 2.401202 2.401828 27
14 103 4 21 1.741093 1.741128 23
15 86 4 22 1.830075 1.830569 24
16 75 4 27 2.090501 2.090984 26
17 110 4 35 1.789778 1.790098 22
18 47 4 38 2.193147 2.194189 28
19 70 5 13 2.219199 2.219770 25
20 72 5 18 1.973496 1.973844 24
21 67 5 28 1.727570 1.727610 22
22 66 5 29 2.440873 2.441353 30
23 65 5 39 2.053623 2.054544 27
24 113 6 8 1.741242 1.741277 24
25 100 6 15 2.404710 2.405221 27
26 112 6 20 2.096684 2.097167 25
27 79 6 27 1.830184 1.830675 26
28 92 6 31 2.188655 2.189685 26
29 98 6 40 1.788379 1.788684 24
30 114 7 9 1.731241 1.731266 24
31 45 7 16 2.475718 2.476307 29
32 49 7 25 1.871308 1.871510 23
33 43 7 32 1.852596 1.853011 24
34 48 7 38 1.798600 1.798906 23
35 73 10 16 2.215158 2.215761 27
36 109 10 17 1.727334 1.727379 23
37 118 10 24 1.973006 1.973348 23
38 42 10 32 2.052678 2.053600 25
39 85 10 35 2.458756 2.459205 29
40 117 10 37 1.738967 1.739066 22
41 107 11 13 2.415560 2.416064 27
42 116 11 19 1.740728 1.740761 23
43 82 11 20 1.827456 1.827939 26
44 106 11 22 2.085427 2.085911 25
45 69 11 29 1.792144 1.792486 23
46 56 11 33 2.197812 2.198866 27
47 94 12 15 2.485965 2.486559 29
48 102 12 18 1.867060 1.867263 23
49 101 12 30 1.730574 1.730604 24
50 95 12 31 1.799043 1.799352 25
51 96 12 34 1.853595 1.854024 27
52 115 13 36 1.703053 1.703098 22
53 83 14 17 3.083599 3.152291 33
54 78 14 23 3.088884 3.163472 33
55 61 14 28 3.104554 3.171233 35
56 119 14 36 1.563335 1.563336 20
57 81 15 36 1.704710 1.704763 25
58 104 16 36 1.706395 1.706445 22

Timing

Factor
Cpu 20726.50
System 303.90
Elapsed 21437.01


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