GENERAL INFO

Title: /VMo V01Mo11O39-0H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116155
Program: ADF 2019
Author: Buils, Jordi
Formula: Mo11O39V
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( PBEc PBEx )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : C(S)
Temperature 298.150000 K
Pressure 1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: -7
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 0.69
System 0.01
Elapsed 0.74

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.63
System 0.03
Elapsed 0.70

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.41
System 0.02
Elapsed 0.49

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -309.4217 eV
Kinetic Energy 408.9233 eV
Coulomb (Steric+OrbInt) Energy -141.3631 eV
XC Energy -343.6318 eV
Solvation -58.4037 eV
Total Bonding Energy -443.8971 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000091155
Orthogonalized Fragments: 0.00041469815472
SCF: 0.00016474289596

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
1.10505328 -2.09453857 -0.00000000 2.36817114

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.43241188 -1.44898779 -0.00000000 16.22952182 -0.00000000 6.20289007

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.484441 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.253 40.562 227.781 316.595
Internal Energy (kcal.mol-1): 0.889 0.889 117.023 118.800
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 214.387 220.349
G (kJ.mol-1 // kcal.mol-1) -42725 // -10211.5

QTAIM

Geometry in the CP search

Atom x y z
Mo 0.129420 0.006452 3.567952
Mo 0.129420 0.006452 -3.567952
Mo -0.133549 3.626815 0.000000
Mo 2.517949 -1.833624 1.851441
Mo 2.603205 1.746474 -1.887866
Mo -2.579025 1.842658 -1.718671
Mo -2.516476 -2.103535 1.712356
Mo -2.516476 -2.103535 -1.712356
Mo -2.579025 1.842658 1.718671
Mo 2.603205 1.746474 1.887866
Mo 2.517949 -1.833624 -1.851441
V -0.056690 -0.105931 0.000000
O 0.976358 -0.095904 1.377402
O -1.097823 -1.459244 0.000000
O 0.976358 -0.095904 -1.377402
O -0.989276 1.342807 0.000000
O -3.043882 0.105090 1.580082
O 3.057583 -1.531437 0.000000
O -3.043882 0.105090 -1.580082
O 3.094678 1.710916 0.000000
O 1.399267 -3.121025 -1.485618
O 1.140123 2.893662 1.299315
O -1.148221 -1.297303 -2.872146
O -1.124624 1.349898 2.920246
O -1.124624 1.349898 -2.920246
O -1.148221 -1.297303 2.872146
O 1.140123 2.893662 -1.299315
O 1.399267 -3.121025 1.485618
O 3.455679 0.134973 2.187601
O -3.479409 -2.204302 0.000000
O 3.455679 0.134973 -2.187601
O -3.416764 2.314287 0.000000
O 1.490047 1.382288 3.505829
O 1.550448 -1.313913 -3.531908
O -1.466278 3.544295 1.354645
O -1.857864 -3.723700 -1.717663
O -1.857864 -3.723700 1.717663
O -1.466278 3.544295 -1.354645
O 1.550448 -1.313913 3.531908
O 1.490047 1.382288 -3.505829
O -0.239059 -0.008882 5.270569
O 3.914960 -2.655064 -2.526028
O -0.239059 -0.008882 -5.270569
O 0.283736 5.323674 0.000000
O 3.914960 -2.655064 2.526028
O 3.723844 2.915372 -2.536159
O -3.743229 2.534000 -2.827684
O -3.884313 -2.248593 2.804343
O -3.884313 -2.248593 -2.804343
O -3.743229 2.534000 2.827684
O 3.723844 2.915372 2.536159

Total CPs

Type CP Number
3,-3 51
3,+1 36
3,-1 76
3,+3 10

CP type: (3,-3) Atom

CP # x y z rho
1 0.129420 0.006452 3.567952 0.1240649E+06
2 0.129420 0.006452 -3.567952 0.1240649E+06
3 -0.133549 3.626815 0.000000 0.1240651E+06
4 2.517949 -1.833624 1.851441 0.1240649E+06
5 2.603205 1.746474 -1.887866 0.1240649E+06
6 -2.579025 1.842658 -1.718671 0.1240649E+06
7 -2.516476 -2.103535 1.712356 0.1240649E+06
8 -2.516476 -2.103535 -1.712356 0.1240649E+06
9 -2.579025 1.842658 1.718671 0.1240649E+06
10 2.603205 1.746474 1.887866 0.1240649E+06
11 2.517949 -1.833624 -1.851441 0.1240649E+06
12 -0.056690 -0.105931 0.000000 0.1070749E+05
13 0.976358 -0.095904 1.377402 0.3190876E+03
14 -1.097823 -1.459244 0.000000 0.3191261E+03
15 0.976358 -0.095904 -1.377402 0.3190876E+03
16 -0.989276 1.342807 0.000000 0.3190852E+03
17 -3.043882 0.105090 1.580082 0.3191990E+03
18 3.057583 -1.531437 0.000000 0.3189620E+03
19 -3.043882 0.105090 -1.580082 0.3191990E+03
20 3.094678 1.710916 0.000000 0.3189827E+03
21 1.399267 -3.121025 -1.485618 0.3194636E+03
22 1.140123 2.893662 1.299315 0.3190115E+03
23 -1.148221 -1.297303 -2.872146 0.3189686E+03
24 -1.124624 1.349898 2.920246 0.3190019E+03
25 -1.124624 1.349898 -2.920246 0.3190020E+03
26 -1.148221 -1.297303 2.872146 0.3189686E+03
27 1.140123 2.893662 -1.299315 0.3190115E+03
28 1.399267 -3.121025 1.485618 0.3194636E+03
29 3.455679 0.134973 2.187601 0.3191606E+03
30 -3.479409 -2.204302 0.000000 0.3190267E+03
31 3.455679 0.134973 -2.187601 0.3191606E+03
32 -3.416764 2.314287 0.000000 0.3190532E+03
33 1.490047 1.382288 3.505829 0.3190612E+03
34 1.550448 -1.313913 -3.531908 0.3190607E+03
35 -1.466278 3.544295 1.354645 0.3190863E+03
36 -1.857864 -3.723700 -1.717663 0.3193928E+03
37 -1.857864 -3.723700 1.717663 0.3193928E+03
38 -1.466278 3.544295 -1.354645 0.3190863E+03
39 1.550448 -1.313913 3.531908 0.3190607E+03
40 1.490047 1.382288 -3.505829 0.3190612E+03
41 -0.239059 -0.008882 5.270569 0.3194029E+03
42 3.914960 -2.655064 -2.526028 0.3193465E+03
43 -0.239059 -0.008882 -5.270569 0.3194029E+03
44 0.283736 5.323674 0.000000 0.3193629E+03
45 3.914960 -2.655064 2.526028 0.3193465E+03
46 3.723844 2.915372 -2.536159 0.3193791E+03
47 -3.743229 2.534000 -2.827684 0.3193620E+03
48 -3.884313 -2.248593 2.804343 0.3193508E+03
49 -3.884313 -2.248593 -2.804343 0.3193508E+03
50 -3.743229 2.534000 2.827684 0.3193620E+03
51 3.723844 2.915372 2.536159 0.3193791E+03

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
52 -1.743146 -0.051316 0.680708 0.8710527E-02 0.3192053E-01 0.8249800E-03 0.7960687E+00 -0.1465207E+01 0.6378876E-02 -0.4777621E-02 0.1601255E-02
53 -1.743146 -0.051316 -0.680708 0.8710527E-02 0.3192053E-01 0.8249800E-03 0.7960687E+00 -0.1465207E+01 0.6378876E-02 -0.4777621E-02 0.1601255E-02
55 -1.766176 0.017747 -2.422081 0.1098338E-01 0.5330775E-01 0.1935581E-02 0.7015350E+00 -0.1285530E+01 0.1044284E-01 -0.7558751E-02 0.2884094E-02
56 -1.766176 0.017747 2.422081 0.1098338E-01 0.5330775E-01 0.1935581E-02 0.7015350E+00 -0.1285530E+01 0.1044284E-01 -0.7558751E-02 0.2884094E-02
63 -2.191713 1.794236 -0.000000 0.2657335E-01 0.1025802E+00 0.1555820E-01 0.1589620E+01 -0.8976474E+01 0.2389102E-01 -0.2213698E-01 0.1754035E-02
68 -1.320498 2.362548 -0.726582 0.2528448E-01 0.9735872E-01 0.1340118E-01 0.1541683E+01 -0.5077828E+01 0.2248047E-01 -0.2062125E-01 0.1859215E-02
69 -1.320498 2.362548 0.726582 0.2528448E-01 0.9735872E-01 0.1340118E-01 0.1541683E+01 -0.5077828E+01 0.2248047E-01 -0.2062125E-01 0.1859215E-02
70 -0.263411 -2.647637 -1.841696 0.2906426E-02 0.1154935E-01 0.1114939E-03 0.3531730E+00 -0.1454586E+01 0.2094847E-02 -0.1302356E-02 0.7924912E-03
73 -0.263411 -2.647637 1.841696 0.2906426E-02 0.1154935E-01 0.1114939E-03 0.3531730E+00 -0.1454586E+01 0.2094847E-02 -0.1302356E-02 0.7924912E-03
80 -0.234554 2.262769 -1.907851 0.5971492E-02 0.2510569E-01 0.6199421E-03 0.5394845E+00 -0.1822061E+01 0.4748621E-02 -0.3220819E-02 0.1527802E-02
84 -0.234554 2.262769 1.907851 0.5971492E-02 0.2510569E-01 0.6199421E-03 0.5394845E+00 -0.1822061E+01 0.4748621E-02 -0.3220819E-02 0.1527802E-02
86 -0.532356 -0.880149 1.474609 0.9253890E-02 0.3399542E-01 0.9077848E-03 0.8267992E+00 -0.1430778E+01 0.6837044E-02 -0.5175233E-02 0.1661810E-02
90 -0.487028 0.785461 -1.538468 0.8317774E-02 0.3027583E-01 0.7017907E-03 0.7771931E+00 -0.1403394E+01 0.6026396E-02 -0.4483833E-02 0.1542562E-02
92 -0.487028 0.785461 1.538468 0.8317774E-02 0.3027583E-01 0.7017907E-03 0.7771931E+00 -0.1403394E+01 0.6026396E-02 -0.4483833E-02 0.1542562E-02
94 0.233775 1.931486 -2.241281 0.6020470E-02 0.2526796E-01 0.6557272E-03 0.5433674E+00 -0.1984204E+01 0.4783402E-02 -0.3249812E-02 0.1533589E-02
95 0.497157 1.464866 -0.857245 0.7729612E-02 0.2872417E-01 0.6366944E-03 0.7249286E+00 -0.1411737E+01 0.5654985E-02 -0.4128928E-02 0.1526057E-02
96 0.497157 1.464866 0.857245 0.7729612E-02 0.2872417E-01 0.6366944E-03 0.7249286E+00 -0.1411737E+01 0.5654985E-02 -0.4128928E-02 0.1526057E-02
97 0.233775 1.931486 2.241281 0.6020470E-02 0.2526796E-01 0.6557272E-03 0.5433674E+00 -0.1984204E+01 0.4783402E-02 -0.3249812E-02 0.1533589E-02
100 1.740095 0.701982 -0.000000 0.6482620E-02 0.2346714E-01 0.4215018E-03 0.6618160E+00 -0.1402484E+01 0.4558312E-02 -0.3249839E-02 0.1308473E-02
103 1.431704 0.761231 -2.266284 0.2414928E-01 0.9071369E-01 0.1016494E-01 0.1532665E+01 -0.2624345E+01 0.2091202E-01 -0.1914562E-01 0.1766403E-02
104 1.431704 0.761231 2.266284 0.2414928E-01 0.9071369E-01 0.1016494E-01 0.1532665E+01 -0.2624345E+01 0.2091202E-01 -0.1914562E-01 0.1766403E-02
115 -1.996139 2.920238 -0.000000 0.1203057E-01 0.5546213E-01 0.1728992E-02 0.7848028E+00 -0.1109467E+01 0.1105731E-01 -0.8249081E-02 0.2808226E-02
116 1.786325 2.475378 -0.000000 0.1198039E-01 0.5965366E-01 0.2368440E-02 0.7245932E+00 -0.1245068E+01 0.1174330E-01 -0.8573191E-02 0.3170112E-02
124 3.026211 0.081927 -0.336157 0.5426490E-02 0.2224038E-01 0.5022440E-03 0.5192014E+00 -0.1937257E+01 0.4187866E-02 -0.2815635E-02 0.1372230E-02
125 3.026211 0.081927 0.336157 0.5426490E-02 0.2224038E-01 0.5022440E-03 0.5192014E+00 -0.1937257E+01 0.4187866E-02 -0.2815635E-02 0.1372230E-02
127 -0.305918 -2.653303 1.264750 0.2800668E-02 0.1127995E-01 0.8994348E-04 0.3399451E+00 -0.1219238E+01 0.2039764E-02 -0.1259542E-02 0.7802221E-03
128 -0.305918 -2.653303 -1.264750 0.2800668E-02 0.1127995E-01 0.8994348E-04 0.3399451E+00 -0.1219238E+01 0.2039764E-02 -0.1259542E-02 0.7802221E-03
131 -0.532356 -0.880149 -1.474609 0.9253890E-02 0.3399542E-01 0.9077848E-03 0.8267992E+00 -0.1430778E+01 0.6837044E-02 -0.5175233E-02 0.1661810E-02
133 1.745257 -2.746582 -0.000000 0.7410517E-02 0.3397155E-01 0.1084327E-02 0.5713629E+00 -0.1691367E+01 0.6470678E-02 -0.4448469E-02 0.2022209E-02
137 1.682782 -0.722408 0.000000 0.8953705E-02 0.3421438E-01 0.8809593E-03 0.7775753E+00 -0.1385224E+01 0.6810908E-02 -0.5068220E-02 0.1742688E-02
141 2.219430 -0.240725 -1.774622 0.2418775E-01 0.9154328E-01 0.1085125E-01 0.1522811E+01 -0.3006290E+01 0.2106567E-01 -0.1924553E-01 0.1820145E-02
142 2.219430 -0.240725 1.774622 0.2418775E-01 0.9154328E-01 0.1085125E-01 0.1522811E+01 -0.3006290E+01 0.2106567E-01 -0.1924553E-01 0.1820145E-02
147 1.396884 -0.816721 -2.326515 0.2903700E-01 0.1139678E+00 0.1800312E-01 0.1658635E+01 -0.4079750E+01 0.2687092E-01 -0.2524989E-01 0.1621026E-02
150 1.396884 -0.816721 2.326515 0.2903700E-01 0.1139678E+00 0.1800312E-01 0.1658635E+01 -0.4079750E+01 0.2687092E-01 -0.2524989E-01 0.1621026E-02
155 -3.015143 -0.440914 0.000000 0.5295367E-02 0.2145958E-01 0.3354320E-03 0.5165973E+00 -0.1303218E+01 0.4038512E-02 -0.2712128E-02 0.1326383E-02
171 -2.260026 -1.851200 0.000000 0.3164962E-01 0.1312569E+00 0.2646462E-01 0.1662538E+01 -0.9908923E+02 0.3096864E-01 -0.2912305E-01 0.1845590E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -2.811560 0.914325 -1.641925 0.1887765E+00 0.7564791E+00 0.1975092E+01 0.5658865E+01 0.2734147E-01 0.3044471E+00 -0.4197743E+00 -0.1153273E+00
57 -2.811560 0.914325 1.641925 0.1887765E+00 0.7564791E+00 0.1975092E+01 0.5658865E+01 0.2734147E-01 0.3044471E+00 -0.4197743E+00 -0.1153273E+00
61 -1.806720 1.572546 -2.340245 0.1294960E+00 0.5306220E+00 0.8953783E+00 0.4304492E+01 0.1063001E-01 0.1836061E+00 -0.2345567E+00 -0.5095059E-01
62 -1.754614 1.575605 -0.834945 0.4495604E-01 0.1813682E+00 0.8056027E-01 0.2159560E+01 0.1174355E-01 0.4654786E-01 -0.4775366E-01 -0.1205798E-02
64 -1.754614 1.575605 0.834945 0.4495604E-01 0.1813682E+00 0.8056027E-01 0.2159560E+01 0.1174355E-01 0.4654786E-01 -0.4775366E-01 -0.1205798E-02
65 -1.806720 1.572546 2.340245 0.1294960E+00 0.5306220E+00 0.8953783E+00 0.4304492E+01 0.1063001E-01 0.1836061E+00 -0.2345567E+00 -0.5095059E-01
66 -1.983405 2.722622 -1.514896 0.1003571E+00 0.3948008E+00 0.4878994E+00 0.3782815E+01 0.2336364E-01 0.1280276E+00 -0.1573549E+00 -0.2932736E-01
67 -1.983405 2.722622 1.514896 0.1003571E+00 0.3948008E+00 0.4878994E+00 0.3782815E+01 0.2336364E-01 0.1280276E+00 -0.1573549E+00 -0.2932736E-01
71 -0.225211 -3.372221 -1.593404 0.3857540E-02 0.1477573E-01 0.3935825E-03 0.4425018E+00 0.1955163E+00 0.2735050E-02 -0.1776168E-02 0.9588821E-03
72 -0.225211 -3.372221 1.593404 0.3857540E-02 0.1477573E-01 0.3935825E-03 0.4425018E+00 0.1955163E+00 0.2735050E-02 -0.1776168E-02 0.9588821E-03
74 -2.776877 -0.948137 -1.638711 0.5822845E-01 0.2431916E+00 0.1566131E+00 0.2478696E+01 0.9026180E-02 0.6564852E-01 -0.7049914E-01 -0.4850622E-02
75 -1.793305 -1.666066 -2.310139 0.1235069E+00 0.5054149E+00 0.8057898E+00 0.4176226E+01 0.1339429E-01 0.1721828E+00 -0.2180118E+00 -0.4582904E-01
76 -1.776615 -1.753538 -0.832118 0.5373488E-01 0.2157834E+00 0.1232948E+00 0.2443555E+01 0.2367787E-01 0.5793386E-01 -0.6192185E-01 -0.3987997E-02
77 -1.776615 -1.753538 0.832118 0.5373488E-01 0.2157834E+00 0.1232948E+00 0.2443555E+01 0.2367787E-01 0.5793386E-01 -0.6192185E-01 -0.3987997E-02
78 -1.793305 -1.666066 2.310139 0.1235069E+00 0.5054149E+00 0.8057898E+00 0.4176226E+01 0.1339429E-01 0.1721828E+00 -0.2180118E+00 -0.4582904E-01
79 -2.776877 -0.948137 1.638711 0.5822845E-01 0.2431916E+00 0.1566131E+00 0.2478696E+01 0.9026180E-02 0.6564852E-01 -0.7049914E-01 -0.4850622E-02
81 0.013204 2.078843 -2.075807 0.6159925E-02 0.2453431E-01 0.9035518E-03 0.5813865E+00 0.1195615E+01 0.4683382E-02 -0.3233186E-02 0.1450196E-02
83 0.013204 2.078843 2.075807 0.6159925E-02 0.2453431E-01 0.9035518E-03 0.5813865E+00 0.1195615E+01 0.4683382E-02 -0.3233186E-02 0.1450196E-02
85 -0.544724 -0.671609 3.185594 0.1272959E+00 0.5353994E+00 0.8728603E+00 0.4145968E+01 0.2149627E-01 0.1817227E+00 -0.2295957E+00 -0.4787290E-01
87 -0.065981 -0.002125 -4.476868 0.2242108E+00 0.8280260E+00 0.2698556E+01 0.6886471E+01 0.8093737E-03 0.3755950E+00 -0.5441836E+00 -0.1685885E+00
88 -0.544724 -0.671609 -3.185594 0.1272959E+00 0.5353994E+00 0.8728603E+00 0.4145968E+01 0.2149627E-01 0.1817227E+00 -0.2295957E+00 -0.4787290E-01
89 -0.065981 -0.002125 4.476868 0.2242108E+00 0.8280260E+00 0.2698556E+01 0.6886471E+01 0.8093737E-03 0.3755950E+00 -0.5441836E+00 -0.1685885E+00
91 -0.534598 0.635165 0.000000 0.1866475E+00 0.7653709E+00 0.2365668E+01 0.5488389E+01 0.6886101E-03 0.3025890E+00 -0.4138354E+00 -0.1112463E+00
93 -0.534400 0.703901 -3.208551 0.1297904E+00 0.5356950E+00 0.8980028E+00 0.4279895E+01 0.1372682E-01 0.1848124E+00 -0.2357011E+00 -0.5088868E-01
99 1.764589 0.798835 -1.621811 0.3418919E-01 0.1375220E+00 0.4138520E-01 0.1804633E+01 0.6774122E-01 0.3326103E-01 -0.3214156E-01 0.1119467E-02
101 1.764589 0.798835 1.621811 0.3418919E-01 0.1375220E+00 0.4138520E-01 0.1804633E+01 0.6774122E-01 0.3326103E-01 -0.3214156E-01 0.1119467E-02
102 2.005515 1.543565 -2.725026 0.1182446E+00 0.4553761E+00 0.6900048E+00 0.4310674E+01 0.3941986E-01 0.1576868E+00 -0.2015295E+00 -0.4384274E-01
105 2.005515 1.543565 2.725026 0.1182446E+00 0.4553761E+00 0.6900048E+00 0.4310674E+01 0.3941986E-01 0.1576868E+00 -0.2015295E+00 -0.4384274E-01
106 3.026181 0.086744 0.000000 0.5571905E-02 0.2178577E-01 0.7123427E-03 0.5539191E+00 0.1234931E+01 0.4133777E-02 -0.2821111E-02 0.1312666E-02
107 3.201542 2.370178 2.234832 0.2233872E+00 0.8009147E+00 0.2615606E+01 0.7076046E+01 0.8147712E-02 0.3696237E+00 -0.5390186E+00 -0.1693950E+00
108 3.039807 0.881974 -2.040288 0.1723879E+00 0.6648529E+00 0.1573730E+01 0.5534334E+01 0.5978073E-01 0.2641221E+00 -0.3620309E+00 -0.9790885E-01
109 3.039807 0.881974 2.040288 0.1723879E+00 0.6648529E+00 0.1573730E+01 0.5534334E+01 0.5978073E-01 0.2641221E+00 -0.3620309E+00 -0.9790885E-01
110 -3.001905 2.084887 -0.804670 0.1271823E+00 0.4875739E+00 0.8077254E+00 0.4545873E+01 0.5137270E-01 0.1736144E+00 -0.2253353E+00 -0.5172090E-01
111 -3.001905 2.084887 0.804670 0.1271823E+00 0.4875739E+00 0.8077254E+00 0.4545873E+01 0.5137270E-01 0.1736144E+00 -0.2253353E+00 -0.5172090E-01
112 -3.200296 2.212686 -2.309704 0.2198219E+00 0.8063486E+00 0.2566312E+01 0.6842402E+01 0.7738789E-02 0.3642815E+00 -0.5269758E+00 -0.1626943E+00
113 -3.200296 2.212686 2.309704 0.2198219E+00 0.8063486E+00 0.2566312E+01 0.6842402E+01 0.7738789E-02 0.3642815E+00 -0.5269758E+00 -0.1626943E+00
114 -0.566766 2.444063 -0.000000 0.4009237E-01 0.1638477E+00 0.6218121E-01 0.1975191E+01 0.6954403E-02 0.4079256E-01 -0.4062318E-01 0.1693737E-03
117 0.537623 3.224292 -0.675395 0.1257599E+00 0.5177459E+00 0.8408847E+00 0.4201461E+01 0.1506104E-01 0.1769280E+00 -0.2244196E+00 -0.4749156E-01
118 0.537623 3.224292 0.675395 0.1257599E+00 0.5177459E+00 0.8408847E+00 0.4201461E+01 0.1506104E-01 0.1769280E+00 -0.2244196E+00 -0.4749156E-01
119 0.088556 4.532426 0.000000 0.2214450E+00 0.8031472E+00 0.2586578E+01 0.6954422E+01 0.1845543E-03 0.3665839E+00 -0.5323810E+00 -0.1657971E+00
120 1.451235 -3.058166 0.000000 0.8029724E-02 0.3300840E-01 0.1946877E-02 0.6721864E+00 0.3541919E+00 0.6425892E-02 -0.4599684E-02 0.1826209E-02
121 1.826479 2.338859 -1.563289 0.1291136E+00 0.5444741E+00 0.9050264E+00 0.4174352E+01 0.1117584E-01 0.1854468E+00 -0.2347751E+00 -0.4932827E-01
122 1.826479 2.338859 1.563289 0.1291136E+00 0.5444741E+00 0.9050264E+00 0.4174352E+01 0.1117584E-01 0.1854468E+00 -0.2347751E+00 -0.4932827E-01
126 -2.163339 -2.967999 -1.714259 0.2203244E+00 0.8315376E+00 0.2635850E+01 0.6660430E+01 0.9797427E-02 0.3693562E+00 -0.5308280E+00 -0.1614718E+00
132 -0.534400 0.703901 3.208551 0.1297904E+00 0.5356950E+00 0.8980028E+00 0.4279895E+01 0.1372682E-01 0.1848124E+00 -0.2357011E+00 -0.5088868E-01
134 2.992697 -0.798648 -2.019321 0.7130476E-01 0.2869430E+00 0.2348726E+00 0.2944523E+01 0.8827248E-02 0.8302844E-01 -0.9432112E-01 -0.1129268E-01
135 2.992697 -0.798648 2.019321 0.7130476E-01 0.2869430E+00 0.2348726E+00 0.2944523E+01 0.8827248E-02 0.8302844E-01 -0.9432112E-01 -0.1129268E-01
136 1.717911 -0.940966 -1.594198 0.4738438E-01 0.1888333E+00 0.9062617E-01 0.2264262E+01 0.1852876E-01 0.4928754E-01 -0.5136676E-01 -0.2079224E-02
138 1.717911 -0.940966 1.594198 0.4738438E-01 0.1888333E+00 0.9062617E-01 0.2264262E+01 0.1852876E-01 0.4928754E-01 -0.5136676E-01 -0.2079224E-02
139 2.001509 -1.544253 2.723039 0.1162043E+00 0.4360171E+00 0.6551578E+00 0.4373342E+01 0.3539551E-01 0.1521217E+00 -0.1952391E+00 -0.4311740E-01
140 2.001509 -1.544253 -2.723039 0.1162043E+00 0.4360171E+00 0.6551578E+00 0.4373342E+01 0.3539551E-01 0.1521217E+00 -0.1952391E+00 -0.4311740E-01
143 2.784250 -1.674585 -0.870943 0.1291713E+00 0.5171153E+00 0.8705694E+00 0.4398477E+01 0.9490914E-02 0.1809576E+00 -0.2326363E+00 -0.5167872E-01
144 2.784250 -1.674585 0.870943 0.1291713E+00 0.5171153E+00 0.8705694E+00 0.4398477E+01 0.9490914E-02 0.1809576E+00 -0.2326363E+00 -0.5167872E-01
145 3.264121 -2.270710 2.212718 0.2170355E+00 0.7981990E+00 0.2507099E+01 0.6766853E+01 0.1776348E-01 0.3580871E+00 -0.5166245E+00 -0.1585374E+00
146 3.264121 -2.270710 -2.212718 0.2170355E+00 0.7981990E+00 0.2507099E+01 0.6766853E+01 0.1776348E-01 0.3580871E+00 -0.5166245E+00 -0.1585374E+00
151 0.879786 -0.687158 -3.526777 0.1364181E+00 0.5310884E+00 0.9500159E+00 0.4690647E+01 0.7629526E-01 0.1923126E+00 -0.2518531E+00 -0.5954049E-01
152 0.879786 -0.687158 3.526777 0.1364181E+00 0.5310884E+00 0.9500159E+00 0.4690647E+01 0.7629526E-01 0.1923126E+00 -0.2518531E+00 -0.5954049E-01
153 -3.247745 -2.178986 -2.294038 0.2164994E+00 0.8046360E+00 0.2513714E+01 0.6685105E+01 0.1846815E-01 0.3582341E+00 -0.5153093E+00 -0.1570752E+00
154 -3.247745 -2.178986 2.294038 0.2164994E+00 0.8046360E+00 0.2513714E+01 0.6685105E+01 0.1846815E-01 0.3582341E+00 -0.5153093E+00 -0.1570752E+00
156 0.553989 -0.046721 -2.428271 0.4975625E-01 0.2034997E+00 0.1034594E+00 0.2279268E+01 0.1332206E-01 0.5324288E-01 -0.5561084E-01 -0.2367958E-02
157 0.553989 -0.046721 2.428271 0.4975625E-01 0.2034997E+00 0.1034594E+00 0.2279268E+01 0.1332206E-01 0.5324288E-01 -0.5561084E-01 -0.2367958E-02
158 -3.005236 -2.148219 -0.801047 0.1283192E+00 0.4763691E+00 0.8072212E+00 0.4722321E+01 0.5268170E-01 0.1731269E+00 -0.2271614E+00 -0.5403456E-01
159 -3.005236 -2.148219 0.801047 0.1283192E+00 0.4763691E+00 0.8072212E+00 0.4722321E+01 0.5268170E-01 0.1731269E+00 -0.2271614E+00 -0.5403456E-01
160 -2.163339 -2.967999 1.714259 0.2203244E+00 0.8315376E+00 0.2635850E+01 0.6660430E+01 0.9797427E-02 0.3693562E+00 -0.5308280E+00 -0.1614718E+00
161 -0.838646 3.563093 -0.713508 0.1501539E+00 0.5789144E+00 0.1165895E+01 0.5049247E+01 0.5846863E-01 0.2182808E+00 -0.2918330E+00 -0.7355221E-01
162 -0.838646 3.563093 0.713508 0.1501539E+00 0.5789144E+00 0.1165895E+01 0.5049247E+01 0.5846863E-01 0.2182808E+00 -0.2918330E+00 -0.7355221E-01
163 0.849231 0.728428 -3.513256 0.1376304E+00 0.5329114E+00 0.9650940E+00 0.4744043E+01 0.6405000E-01 0.1941584E+00 -0.2550888E+00 -0.6093050E-01
164 0.849231 0.728428 3.513256 0.1376304E+00 0.5329114E+00 0.9650940E+00 0.4744043E+01 0.6405000E-01 0.1941584E+00 -0.2550888E+00 -0.6093050E-01
165 1.918498 -2.519800 1.656415 0.2234456E+00 0.8506862E+00 0.2741315E+01 0.6664949E+01 0.1478220E-01 0.3780219E+00 -0.5433723E+00 -0.1653503E+00
166 2.842916 1.726380 -0.888525 0.1287081E+00 0.5293418E+00 0.8814992E+00 0.4271235E+01 0.2053218E-01 0.1824296E+00 -0.2325238E+00 -0.5009416E-01
167 2.842916 1.726380 0.888525 0.1287081E+00 0.5293418E+00 0.8814992E+00 0.4271235E+01 0.2053218E-01 0.1824296E+00 -0.2325238E+00 -0.5009416E-01
168 3.201542 2.370178 -2.234832 0.2233872E+00 0.8009147E+00 0.2615606E+01 0.7076046E+01 0.8147712E-02 0.3696237E+00 -0.5390186E+00 -0.1693950E+00
169 -0.594312 -0.796957 0.000000 0.1941204E+00 0.8003395E+00 0.2572200E+01 0.5603476E+01 0.5211970E-01 0.3202517E+00 -0.4404185E+00 -0.1201668E+00
170 1.918498 -2.519800 -1.656415 0.2234456E+00 0.8506862E+00 0.2741315E+01 0.6664950E+01 0.1478220E-01 0.3780219E+00 -0.5433723E+00 -0.1653503E+00
172 0.470393 -0.102554 -0.705706 0.1872896E+00 0.7653711E+00 0.2384745E+01 0.5519892E+01 0.1332597E-01 0.3035937E+00 -0.4158447E+00 -0.1122510E+00
173 0.470393 -0.102554 0.705706 0.1872896E+00 0.7653711E+00 0.2384745E+01 0.5519892E+01 0.1332597E-01 0.3035937E+00 -0.4158447E+00 -0.1122510E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
58 -1.134333 -0.005082 -1.511279 0.4953155E-02 0.1739872E-01 0.1068807E-03 0.5700318E+00 -0.3123321E+00 0.3313029E-02 -0.2276379E-02 0.1036651E-02
59 -1.134333 -0.005082 1.511279 0.4953155E-02 0.1739872E-01 0.1068807E-03 0.5700318E+00 -0.3123321E+00 0.3313029E-02 -0.2276379E-02 0.1036651E-02
60 0.040226 1.549972 -1.601846 0.4787578E-02 0.1918477E-01 0.1600441E-03 0.4884834E+00 -0.4067080E+00 0.3587938E-02 -0.2379684E-02 0.1208254E-02
82 0.040226 1.549972 1.601846 0.4787578E-02 0.1918477E-01 0.1600441E-03 0.4884834E+00 -0.4067080E+00 0.3587938E-02 -0.2379684E-02 0.1208254E-02
98 1.130594 1.432379 -0.000000 0.4196175E-02 0.1496522E-01 0.7963086E-04 0.5026737E+00 -0.2217300E+00 0.2807645E-02 -0.1873987E-02 0.9336589E-03
123 2.313914 0.095591 0.000000 0.4340033E-02 0.1742353E-01 0.1336333E-03 0.4567010E+00 -0.3970050E+00 0.3235478E-02 -0.2115073E-02 0.1120405E-02
129 -0.284131 -2.503851 -1.461226 0.2775205E-02 0.1118507E-01 0.7899475E-04 0.3376498E+00 -0.5917303E+00 0.2021537E-02 -0.1246808E-02 0.7747290E-03
130 -0.284131 -2.503851 1.461226 0.2775205E-02 0.1118507E-01 0.7899475E-04 0.3376498E+00 -0.5917303E+00 0.2021537E-02 -0.1246808E-02 0.7747290E-03
148 -1.914109 2.786233 -0.000000 0.1198399E-01 0.5427458E-01 0.1317471E-02 0.7968051E+00 -0.8414224E+00 0.1084769E-01 -0.8126737E-02 0.2720954E-02
149 -2.393305 -0.128136 -0.000000 0.5071380E-02 0.2008540E-01 0.2102073E-03 0.5135818E+00 -0.8608339E+00 0.3777379E-02 -0.2533408E-02 0.1243971E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 157 1 13 2.350806 2.351189 27
2 132 1 24 1.948588 1.949270 24
3 85 1 26 1.953532 1.954104 28
4 164 1 33 1.935999 1.936661 23
5 152 1 39 1.940099 1.940782 23
6 89 1 41 1.742101 1.742127 21
7 173 2 13 1.721780 1.721802 21
8 169 2 14 1.707458 1.707539 22
9 172 2 15 1.721780 1.721804 21
10 91 2 16 1.722950 1.722971 21
11 156 3 15 2.350806 2.351190 27
12 88 3 23 1.953532 1.954092 23
13 93 3 25 1.948588 1.949264 23
14 151 3 34 1.940099 1.940784 23
15 163 3 40 1.935999 1.936663 23
16 87 3 43 1.742101 1.742126 21
17 114 4 16 2.439049 2.439275 27
18 118 4 22 1.961625 1.962229 23
19 117 4 27 1.961625 1.962252 25
20 162 4 35 1.902114 1.902671 23
21 161 4 38 1.902114 1.902672 23
22 119 4 44 1.747415 1.747440 23
23 138 5 13 2.370841 2.371354 27
24 144 5 18 1.952013 1.952628 23
25 165 5 28 1.744327 1.744393 22
26 135 5 29 2.206290 2.206980 26
27 139 5 39 2.007518 2.008220 25
28 145 5 45 1.755412 1.755446 23
29 99 6 15 2.510291 2.510523 29
30 166 6 20 1.951115 1.951702 23
31 121 6 27 1.950138 1.950869 28
32 108 6 31 1.847563 1.848089 22
33 102 6 40 1.997387 1.998087 26
34 168 6 46 1.744259 1.744278 21
35 62 7 16 2.393947 2.394225 27
36 54 7 19 1.804007 1.804402 22
37 61 7 25 1.949841 1.950340 24
38 110 7 32 1.969282 1.969926 23
39 66 7 38 2.065499 2.066217 25
40 112 7 47 1.750210 1.750237 22
41 77 8 14 2.315135 2.315739 27
42 79 8 17 2.274573 2.275031 27
43 78 8 26 1.966531 1.967126 25
44 159 8 30 1.967119 1.967843 23
45 160 8 37 1.748923 1.748947 22
46 154 8 48 1.756262 1.756283 20
47 76 9 14 2.315135 2.315738 27
48 74 9 19 2.274573 2.275032 27
49 75 9 23 1.966531 1.967126 25
50 158 9 30 1.967119 1.967847 25
51 126 9 36 1.748923 1.748949 22
52 153 9 49 1.756262 1.756283 20
53 64 10 16 2.393947 2.394225 27
54 57 10 17 1.804007 1.804404 22
55 65 10 24 1.949841 1.950340 25
56 111 10 32 1.969282 1.969925 23
57 67 10 35 2.065499 2.066216 25
58 113 10 50 1.750210 1.750236 23
59 101 11 13 2.510291 2.510522 29
60 167 11 20 1.951115 1.951702 23
61 122 11 22 1.950138 1.950868 28
62 109 11 29 1.847563 1.848089 22
63 105 11 33 1.997387 1.998088 27
64 107 11 51 1.744259 1.744279 21
65 136 12 15 2.370841 2.371355 27
66 143 12 18 1.952013 1.952629 23
67 170 12 21 1.744327 1.744387 21
68 134 12 31 2.206290 2.206919 25
69 140 12 34 2.007518 2.008217 24
70 146 12 42 1.755412 1.755445 22
71 106 18 20 3.242565 3.244673 35
72 120 21 28 2.971236 2.977912 33
73 71 21 36 3.320536 3.323401 35
74 83 22 24 3.184291 3.186767 35
75 81 25 27 3.184291 3.186767 35
76 72 28 37 3.320536 3.323401 35

Timing

Factor
Cpu 22018.58
System 1090.28
Elapsed 23596.88


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