GENERAL INFO

Title: /VMo V01Mo09O34-0H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116128
Program: ADF 2019
Author: Buils, Jordi
Formula: Mo9O34V
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( PBEc PBEx )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : C(3V)
Temperature 298.150000 K
Pressure 1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: -9
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 0.68
System 0.02
Elapsed 0.75

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.64
System 0.02
Elapsed 0.71

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.42
System 0.02
Elapsed 0.47

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -253.0489 eV
Kinetic Energy 350.5960 eV
Coulomb (Steric+OrbInt) Energy -71.0610 eV
XC Energy -314.9457 eV
Solvation -101.1171 eV
Total Bonding Energy -389.5767 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000077368
Orthogonalized Fragments: 0.00030336690746
SCF: 0.00013601386645

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
0.00000000 0.00000000 -32.08855653 32.08855653

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.48276966 -0.00000000 0.00000000 -42.48276966 0.00000000 84.96553932

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.927903 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 47.742 39.853 204.298 291.893
Internal Energy (kcal.mol-1): 0.889 0.889 100.225 102.002
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 186.433 192.394
G (kJ.mol-1 // kcal.mol-1) -37523.3 // -8968.3

QTAIM

Geometry in the CP search

Atom x y z
Mo 0.106757 -3.605693 -0.057596
Mo 0.106757 3.605693 -0.057596
Mo -2.213049 0.000000 2.922640
Mo 3.069243 -1.895301 -0.057596
Mo 1.106524 1.916556 2.922640
Mo -3.176000 1.710392 -0.057596
Mo -3.176000 -1.710392 -0.057596
Mo 1.106524 -1.916556 2.922640
Mo 3.069243 1.895301 -0.057596
O 4.725065 -2.508561 0.118338
O 1.431923 2.480164 4.570105
O -4.535010 2.837746 0.118338
O 0.830763 -1.438923 0.315345
O 0.000000 0.000000 -1.929967
O 0.830763 1.438923 0.315345
O -1.661525 0.000000 0.315345
O -2.887043 -1.706135 -1.800344
O 3.318900 0.000000 0.350862
O -2.887043 1.706135 -1.800344
O 1.499345 0.000000 3.078704
O 2.921077 1.647185 -1.800344
O -0.749672 -1.298471 3.078704
O -0.034035 3.353320 -1.800344
O -1.659450 -2.874252 0.350862
O -1.659450 2.874252 0.350862
O -0.034035 -3.353320 -1.800344
O -0.749672 1.298471 3.078704
O 2.921077 -1.647185 -1.800344
O 2.768337 -2.106069 2.075880
O 4.725065 2.508561 0.118338
O 2.768337 2.106069 2.075880
O -4.180192 0.000000 -0.071425
O 0.439741 -3.450485 2.075880
O 2.090096 3.620152 -0.071425
O -3.208078 -1.344416 2.075880
O -4.535010 -2.837746 0.118338
O -3.208078 1.344416 2.075880
O 2.090096 -3.620152 -0.071425
O 0.439741 3.450485 2.075880
O -0.190055 -5.346306 0.118338
O 1.431923 -2.480164 4.570105
O -0.190055 5.346306 0.118338
O -2.863847 0.000000 4.570105
V 0.000000 0.000000 -0.298032

Total CPs

Type CP Number
3,-3 44
3,+1 25
3,-1 61
3,+3 7

CP type: (3,-3) Atom

CP # x y z rho
1 0.106757 -3.605693 -0.057596 0.1240649E+06
2 0.106757 3.605693 -0.057596 0.1240649E+06
3 -2.213049 0.000000 2.922640 0.1240652E+06
4 3.069243 -1.895301 -0.057596 0.1240649E+06
5 1.106524 1.916556 2.922640 0.1240652E+06
6 -3.176000 1.710392 -0.057596 0.1240649E+06
7 -3.176000 -1.710392 -0.057596 0.1240649E+06
8 1.106524 -1.916556 2.922640 0.1240652E+06
9 3.069243 1.895301 -0.057596 0.1240649E+06
10 4.725065 -2.508561 0.118338 0.3192706E+03
11 1.431923 2.480164 4.570105 0.3192485E+03
12 -4.535010 2.837746 0.118338 0.3192706E+03
13 0.830763 -1.438923 0.315345 0.3190110E+03
14 0.000000 0.000000 -1.929967 0.3193856E+03
15 0.830763 1.438923 0.315345 0.3190110E+03
16 -1.661525 0.000000 0.315345 0.3190110E+03
17 -2.887043 -1.706135 -1.800344 0.3193388E+03
18 3.318900 0.000000 0.350862 0.3189563E+03
19 -2.887043 1.706135 -1.800344 0.3193388E+03
20 1.499345 0.000000 3.078704 0.3189889E+03
21 2.921077 1.647185 -1.800344 0.3193388E+03
22 -0.749672 -1.298471 3.078704 0.3189889E+03
23 -0.034035 3.353320 -1.800344 0.3193388E+03
24 -1.659450 -2.874252 0.350862 0.3189563E+03
25 -1.659450 2.874252 0.350862 0.3189563E+03
26 -0.034035 -3.353320 -1.800344 0.3193388E+03
27 -0.749672 1.298471 3.078704 0.3189889E+03
28 2.921077 -1.647185 -1.800344 0.3193388E+03
29 2.768337 -2.106069 2.075880 0.3190825E+03
30 4.725065 2.508561 0.118338 0.3192706E+03
31 2.768337 2.106069 2.075880 0.3190825E+03
32 -4.180192 0.000000 -0.071425 0.3190186E+03
33 0.439741 -3.450485 2.075880 0.3190825E+03
34 2.090096 3.620152 -0.071425 0.3190186E+03
35 -3.208078 -1.344416 2.075880 0.3190825E+03
36 -4.535010 -2.837746 0.118338 0.3192706E+03
37 -3.208078 1.344416 2.075880 0.3190825E+03
38 2.090096 -3.620152 -0.071425 0.3190186E+03
39 0.439741 3.450485 2.075880 0.3190825E+03
40 -0.190055 -5.346306 0.118338 0.3192706E+03
41 1.431923 -2.480164 4.570105 0.3192485E+03
42 -0.190055 5.346306 0.118338 0.3192706E+03
43 -2.863847 0.000000 4.570105 0.3192485E+03
44 0.000000 0.000000 -0.298032 0.1070725E+05

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
45 -3.375518 -0.000000 1.250255 0.1132448E-01 0.5226934E-01 0.1619589E-02 0.7528874E+00 -0.1158247E+01 0.1035126E-01 -0.7635189E-02 0.2716073E-02
48 -0.497737 0.862106 1.423958 0.5380386E-02 0.1878010E-01 0.2692401E-03 0.6061839E+00 -0.1399331E+01 0.3604357E-02 -0.2513690E-02 0.1090667E-02
50 -2.299992 0.463510 1.403030 0.2120271E-01 0.7775978E-01 0.7884900E-02 0.1439385E+01 -0.3328466E+01 0.1762356E-01 -0.1580717E-01 0.1816387E-02
51 -1.400735 1.966968 1.706870 0.5195992E-02 0.2103286E-01 0.5039331E-03 0.5106957E+00 -0.2807446E+01 0.3953035E-02 -0.2647855E-02 0.1305181E-02
52 -0.859554 1.488792 0.215601 0.8528586E-02 0.3183648E-01 0.7514932E-03 0.7705777E+00 -0.1369092E+01 0.6328267E-02 -0.4697414E-02 0.1630853E-02
55 1.449920 -2.511335 0.091310 0.3015563E-01 0.1193830E+00 0.2121399E-01 0.1686364E+01 -0.9692425E+01 0.2828564E-01 -0.2672552E-01 0.1560117E-02
56 -1.003077 -2.196556 1.706870 0.5195992E-02 0.2103286E-01 0.5039331E-03 0.5106957E+00 -0.2807446E+01 0.3953035E-02 -0.2647855E-02 0.1305181E-02
57 -1.400735 -1.966968 1.706870 0.5195992E-02 0.2103286E-01 0.5039331E-03 0.5106957E+00 -0.2807446E+01 0.3953035E-02 -0.2647855E-02 0.1305181E-02
58 -0.859554 -1.488792 0.215601 0.8528586E-02 0.3183648E-01 0.7514932E-03 0.7705777E+00 -0.1369092E+01 0.6328267E-02 -0.4697414E-02 0.1630853E-02
63 0.995474 -0.000000 1.423958 0.5380386E-02 0.1878010E-01 0.2692401E-03 0.6061839E+00 -0.1399331E+01 0.3604357E-02 -0.2513690E-02 0.1090667E-02
64 0.748585 -2.223606 1.403030 0.2120271E-01 0.7775978E-01 0.7884900E-02 0.1439385E+01 -0.3328466E+01 0.1762356E-01 -0.1580717E-01 0.1816387E-02
65 1.687759 -2.923285 1.250255 0.1132448E-01 0.5226934E-01 0.1619589E-02 0.7528874E+00 -0.1158247E+01 0.1035126E-01 -0.7635189E-02 0.2716073E-02
67 -0.000000 0.000000 3.072296 0.1244624E-01 0.6185876E-01 0.2553490E-02 0.7446327E+00 -0.1243349E+01 0.1222905E-01 -0.8993402E-02 0.3235645E-02
71 1.551407 1.760096 1.403030 0.2120271E-01 0.7775978E-01 0.7884900E-02 0.1439385E+01 -0.3328466E+01 0.1762356E-01 -0.1580717E-01 0.1816387E-02
73 -1.003077 2.196556 1.706870 0.5195992E-02 0.2103286E-01 0.5039331E-03 0.5106957E+00 -0.2807446E+01 0.3953035E-02 -0.2647855E-02 0.1305181E-02
78 -0.497737 -0.862106 1.423958 0.5380386E-02 0.1878010E-01 0.2692401E-03 0.6061839E+00 -0.1399331E+01 0.3604357E-02 -0.2513690E-02 0.1090667E-02
86 1.719109 0.000000 0.215601 0.8528586E-02 0.3183648E-01 0.7514932E-03 0.7705777E+00 -0.1369092E+01 0.6328267E-02 -0.4697414E-02 0.1630853E-02
87 2.403812 -0.229588 1.706870 0.5195992E-02 0.2103286E-01 0.5039331E-03 0.5106957E+00 -0.2807446E+01 0.3953035E-02 -0.2647855E-02 0.1305181E-02
93 -2.899839 0.000000 0.091310 0.3015563E-01 0.1193830E+00 0.2121399E-01 0.1686364E+01 -0.9692425E+01 0.2828564E-01 -0.2672552E-01 0.1560117E-02
97 -2.299992 -0.463510 1.403030 0.2120271E-01 0.7775978E-01 0.7884900E-02 0.1439385E+01 -0.3328466E+01 0.1762356E-01 -0.1580717E-01 0.1816387E-02
99 1.551407 -1.760096 1.403030 0.2120271E-01 0.7775978E-01 0.7884900E-02 0.1439385E+01 -0.3328466E+01 0.1762356E-01 -0.1580717E-01 0.1816387E-02
105 1.687759 2.923285 1.250255 0.1132448E-01 0.5226934E-01 0.1619589E-02 0.7528874E+00 -0.1158247E+01 0.1035126E-01 -0.7635189E-02 0.2716073E-02
110 2.403812 0.229588 1.706870 0.5195992E-02 0.2103286E-01 0.5039331E-03 0.5106957E+00 -0.2807446E+01 0.3953035E-02 -0.2647855E-02 0.1305181E-02
111 0.748585 2.223606 1.403030 0.2120271E-01 0.7775978E-01 0.7884900E-02 0.1439385E+01 -0.3328466E+01 0.1762356E-01 -0.1580717E-01 0.1816387E-02
114 1.449920 2.511335 0.091310 0.3015563E-01 0.1193830E+00 0.2121399E-01 0.1686364E+01 -0.9692425E+01 0.2828564E-01 -0.2672552E-01 0.1560117E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
46 -3.687142 0.801553 -0.060562 0.1236790E+00 0.4611348E+00 0.7450606E+00 0.4587881E+01 0.5417715E-01 0.1650071E+00 -0.2147305E+00 -0.4972341E-01
47 -2.729347 0.709913 2.458681 0.1611961E+00 0.6144391E+00 0.1349579E+01 0.5354577E+01 0.4326476E-01 0.2394924E+00 -0.3253751E+00 -0.8588263E-01
49 -2.383815 0.831787 0.128661 0.5527208E-01 0.2133250E+00 0.1245421E+00 0.2590685E+01 0.6760751E-02 0.5858157E-01 -0.6383189E-01 -0.5250323E-02
53 -3.020043 1.704888 -0.986645 0.2103562E+00 0.8186629E+00 0.2445514E+01 0.6262778E+01 0.9719779E-02 0.3500732E+00 -0.4954806E+00 -0.1454074E+00
54 -1.196226 2.071924 1.700554 0.5230966E-02 0.2064875E-01 0.5986064E-03 0.5260445E+00 0.2925154E+01 0.3894049E-02 -0.2625910E-02 0.1268139E-02
59 -1.196226 -2.071924 1.700554 0.5230966E-02 0.2064875E-01 0.5986064E-03 0.5260445E+00 0.2925154E+01 0.3894049E-02 -0.2625910E-02 0.1268139E-02
61 -0.049768 4.533315 0.038543 0.2064421E+00 0.7755419E+00 0.2290032E+01 0.6407247E+01 0.1871070E-01 0.3363024E+00 -0.4787193E+00 -0.1424169E+00
62 0.749871 -2.718641 2.458681 0.1611961E+00 0.6144391E+00 0.1349579E+01 0.5354577E+01 0.4326476E-01 0.2394924E+00 -0.3253751E+00 -0.8588263E-01
66 1.280270 -2.217493 3.800356 0.2085402E+00 0.7434792E+00 0.2239044E+01 0.6797157E+01 0.1857872E-03 0.3344776E+00 -0.4830854E+00 -0.1486078E+00
68 0.974829 -1.688454 1.585220 0.2474711E-01 0.9494513E-01 0.1727072E-01 0.1525275E+01 0.5251477E-01 0.2185825E-01 -0.1998021E-01 0.1878036E-02
69 1.912257 -1.648551 0.128661 0.5527208E-01 0.2133250E+00 0.1245421E+00 0.2590685E+01 0.6760751E-02 0.5858157E-01 -0.6383189E-01 -0.5250323E-02
70 2.537736 2.792382 -0.060562 0.1236790E+00 0.4611348E+00 0.7450606E+00 0.4587881E+01 0.5417715E-01 0.1650071E+00 -0.2147305E+00 -0.4972341E-01
72 3.950850 2.223557 0.038543 0.2064421E+00 0.7755419E+00 0.2290032E+01 0.6407247E+01 0.1871070E-01 0.3363024E+00 -0.4787193E+00 -0.1424169E+00
74 -3.901082 2.309758 0.038543 0.2064421E+00 0.7755419E+00 0.2290032E+01 0.6407247E+01 0.1871070E-01 0.3363024E+00 -0.4787193E+00 -0.1424169E+00
75 -2.560540 0.000000 3.800356 0.2085402E+00 0.7434792E+00 0.2239044E+01 0.6797157E+01 0.1857872E-03 0.3344776E+00 -0.4830854E+00 -0.1486078E+00
76 -1.949659 0.000000 1.585220 0.2474711E-01 0.9494513E-01 0.1727072E-01 0.1525275E+01 0.5251477E-01 0.2185825E-01 -0.1998021E-01 0.1878036E-02
77 0.132270 1.575277 2.992597 0.1256740E+00 0.5184134E+00 0.8388497E+00 0.4191271E+01 0.1533674E-01 0.1769360E+00 -0.2242687E+00 -0.4733267E-01
79 -1.430365 -0.673090 2.992597 0.1256740E+00 0.5184134E+00 0.8388497E+00 0.4191271E+01 0.1533674E-01 0.1769360E+00 -0.2242687E+00 -0.4733267E-01
81 -0.847050 -0.000000 0.009082 0.1637989E+00 0.6766489E+00 0.1779341E+01 0.4993842E+01 0.2287715E-01 0.2535697E+00 -0.3379772E+00 -0.8440750E-01
82 -0.049768 -4.533315 0.038543 0.2064421E+00 0.7755419E+00 0.2290032E+01 0.6407247E+01 0.1871070E-01 0.3363024E+00 -0.4787193E+00 -0.1424169E+00
83 0.471559 -2.480338 0.128661 0.5527208E-01 0.2133250E+00 0.1245421E+00 0.2590685E+01 0.6760751E-02 0.5858157E-01 -0.6383189E-01 -0.5250323E-02
84 0.132270 -1.575277 2.992597 0.1256740E+00 0.5184134E+00 0.8388497E+00 0.4191271E+01 0.1533674E-01 0.1769360E+00 -0.2242687E+00 -0.4733267E-01
85 1.298095 -0.902187 2.992597 0.1256740E+00 0.5184134E+00 0.8388497E+00 0.4191271E+01 0.1533674E-01 0.1769360E+00 -0.2242687E+00 -0.4733267E-01
88 2.537736 -2.792382 -0.060562 0.1236790E+00 0.4611348E+00 0.7450606E+00 0.4587881E+01 0.5417715E-01 0.1650071E+00 -0.2147305E+00 -0.4972341E-01
89 2.986498 -1.762990 -0.986645 0.2103562E+00 0.8186629E+00 0.2445514E+01 0.6262778E+01 0.9719779E-02 0.3500732E+00 -0.4954806E+00 -0.1454074E+00
90 2.894967 -1.999724 1.055222 0.7869277E-01 0.3174175E+00 0.2916440E+00 0.3137187E+01 0.2856267E-01 0.9439449E-01 -0.1094346E+00 -0.1504012E-01
91 3.186004 -0.893102 0.150396 0.1275518E+00 0.5206340E+00 0.8631843E+00 0.4277846E+01 0.6589649E-02 0.1795720E+00 -0.2289855E+00 -0.4941351E-01
92 1.979477 -2.008727 2.458681 0.1611961E+00 0.6144391E+00 0.1349579E+01 0.5354577E+01 0.4326476E-01 0.2394924E+00 -0.3253751E+00 -0.8588263E-01
95 -2.383815 -0.831787 0.128661 0.5527208E-01 0.2133250E+00 0.1245421E+00 0.2590685E+01 0.6760751E-02 0.5858157E-01 -0.6383189E-01 -0.5250323E-02
98 -2.729347 -0.709913 2.458681 0.1611961E+00 0.6144391E+00 0.1349579E+01 0.5354577E+01 0.4326476E-01 0.2394924E+00 -0.3253751E+00 -0.8588263E-01
100 -0.000000 0.000000 -1.144288 0.2384679E+00 0.9716017E+00 0.3927732E+01 0.6503915E+01 0.4440892E-15 0.4252342E+00 -0.6075680E+00 -0.1823338E+00
101 0.284328 -3.506977 1.055222 0.7869277E-01 0.3174175E+00 0.2916440E+00 0.3137187E+01 0.2856267E-01 0.9439449E-01 -0.1094346E+00 -0.1504012E-01
102 0.284328 3.506977 1.055222 0.7869277E-01 0.3174175E+00 0.2916440E+00 0.3137187E+01 0.2856267E-01 0.9439449E-01 -0.1094346E+00 -0.1504012E-01
103 0.423525 0.733567 0.009082 0.1637989E+00 0.6766489E+00 0.1779341E+01 0.4993842E+01 0.2287715E-01 0.2535697E+00 -0.3379772E+00 -0.8440750E-01
106 -3.179296 1.507253 1.055222 0.7869277E-01 0.3174175E+00 0.2916440E+00 0.3137187E+01 0.2856267E-01 0.9439449E-01 -0.1094346E+00 -0.1504012E-01
107 -2.366451 2.312610 0.150396 0.1275518E+00 0.5206340E+00 0.8631843E+00 0.4277846E+01 0.6589649E-02 0.1795720E+00 -0.2289855E+00 -0.4941351E-01
108 -0.819553 3.205712 0.150396 0.1275518E+00 0.5206340E+00 0.8631843E+00 0.4277846E+01 0.6589649E-02 0.1795720E+00 -0.2289855E+00 -0.4941351E-01
112 0.749871 2.718641 2.458681 0.1611961E+00 0.6144391E+00 0.1349579E+01 0.5354577E+01 0.4326476E-01 0.2394924E+00 -0.3253751E+00 -0.8588263E-01
113 0.471559 2.480338 0.128661 0.5527208E-01 0.2133250E+00 0.1245421E+00 0.2590685E+01 0.6760751E-02 0.5858157E-01 -0.6383189E-01 -0.5250323E-02
115 1.149405 3.593935 -0.060562 0.1236790E+00 0.4611348E+00 0.7450606E+00 0.4587881E+01 0.5417715E-01 0.1650071E+00 -0.2147305E+00 -0.4972341E-01
116 1.149405 -3.593935 -0.060562 0.1236790E+00 0.4611348E+00 0.7450606E+00 0.4587881E+01 0.5417715E-01 0.1650071E+00 -0.2147305E+00 -0.4972341E-01
117 1.912257 1.648551 0.128661 0.5527208E-01 0.2133250E+00 0.1245421E+00 0.2590685E+01 0.6760751E-02 0.5858157E-01 -0.6383189E-01 -0.5250323E-02
118 1.979477 2.008727 2.458681 0.1611961E+00 0.6144391E+00 0.1349579E+01 0.5354577E+01 0.4326476E-01 0.2394924E+00 -0.3253751E+00 -0.8588263E-01
119 2.894967 1.999724 1.055222 0.7869277E-01 0.3174175E+00 0.2916440E+00 0.3137187E+01 0.2856267E-01 0.9439449E-01 -0.1094346E+00 -0.1504012E-01
120 0.423525 -0.733567 0.009082 0.1637989E+00 0.6766489E+00 0.1779341E+01 0.4993842E+01 0.2287715E-01 0.2535697E+00 -0.3379772E+00 -0.8440750E-01
121 3.950850 -2.223557 0.038543 0.2064421E+00 0.7755419E+00 0.2290032E+01 0.6407247E+01 0.1871070E-01 0.3363024E+00 -0.4787193E+00 -0.1424169E+00
122 0.974829 1.688454 1.585220 0.2474711E-01 0.9494513E-01 0.1727072E-01 0.1525275E+01 0.5251477E-01 0.2185825E-01 -0.1998021E-01 0.1878036E-02
124 2.392451 0.000000 1.700554 0.5230966E-02 0.2064875E-01 0.5986064E-03 0.5260445E+00 0.2925154E+01 0.3894049E-02 -0.2625910E-02 0.1268139E-02
125 -3.901082 -2.309758 0.038543 0.2064421E+00 0.7755419E+00 0.2290032E+01 0.6407247E+01 0.1871070E-01 0.3363024E+00 -0.4787193E+00 -0.1424169E+00
126 -1.430365 0.673090 2.992597 0.1256740E+00 0.5184134E+00 0.8388497E+00 0.4191271E+01 0.1533674E-01 0.1769360E+00 -0.2242687E+00 -0.4733267E-01
127 1.280270 2.217493 3.800356 0.2085402E+00 0.7434792E+00 0.2239044E+01 0.6797157E+01 0.1857872E-03 0.3344776E+00 -0.4830854E+00 -0.1486078E+00
128 3.186004 0.893102 0.150396 0.1275518E+00 0.5206340E+00 0.8631843E+00 0.4277846E+01 0.6589649E-02 0.1795720E+00 -0.2289855E+00 -0.4941351E-01
129 -3.687142 -0.801553 -0.060562 0.1236790E+00 0.4611348E+00 0.7450606E+00 0.4587881E+01 0.5417715E-01 0.1650071E+00 -0.2147305E+00 -0.4972341E-01
130 -2.366451 -2.312610 0.150396 0.1275518E+00 0.5206340E+00 0.8631843E+00 0.4277846E+01 0.6589649E-02 0.1795720E+00 -0.2289855E+00 -0.4941351E-01
131 -3.179296 -1.507253 1.055222 0.7869277E-01 0.3174175E+00 0.2916440E+00 0.3137187E+01 0.2856267E-01 0.9439449E-01 -0.1094346E+00 -0.1504012E-01
132 1.298095 0.902187 2.992597 0.1256740E+00 0.5184134E+00 0.8388497E+00 0.4191271E+01 0.1533674E-01 0.1769360E+00 -0.2242687E+00 -0.4733267E-01
133 -3.020043 -1.704888 -0.986645 0.2103562E+00 0.8186629E+00 0.2445514E+01 0.6262778E+01 0.9719779E-02 0.3500732E+00 -0.4954806E+00 -0.1454074E+00
134 0.033545 3.467878 -0.986645 0.2103562E+00 0.8186629E+00 0.2445514E+01 0.6262778E+01 0.9719779E-02 0.3500732E+00 -0.4954806E+00 -0.1454074E+00
135 2.986498 1.762990 -0.986645 0.2103562E+00 0.8186629E+00 0.2445514E+01 0.6262778E+01 0.9719779E-02 0.3500732E+00 -0.4954806E+00 -0.1454074E+00
136 -0.819553 -3.205712 0.150396 0.1275518E+00 0.5206340E+00 0.8631843E+00 0.4277846E+01 0.6589649E-02 0.1795720E+00 -0.2289855E+00 -0.4941351E-01
137 0.033545 -3.467878 -0.986645 0.2103562E+00 0.8186629E+00 0.2445514E+01 0.6262778E+01 0.9719779E-02 0.3500732E+00 -0.4954806E+00 -0.1454074E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
60 1.752545 -0.000000 1.283129 0.3952961E-02 0.1550857E-01 0.1038308E-03 0.4391156E+00 -0.3055343E+00 0.2868514E-02 -0.1859886E-02 0.1008629E-02
80 -0.000000 0.000000 1.697617 0.3247664E-02 0.1119171E-01 0.4613085E-04 0.4385327E+00 -0.3831909E-09 0.2069782E-02 -0.1341637E-02 0.7281454E-03
94 -3.146010 0.000000 1.148795 0.1115562E-01 0.5047214E-01 0.1066716E-02 0.7604158E+00 -0.7280899E+00 0.1001118E-01 -0.7404329E-02 0.2606853E-02
96 -0.876273 -1.517749 1.283129 0.3952961E-02 0.1550857E-01 0.1038308E-03 0.4391156E+00 -0.3055343E+00 0.2868514E-02 -0.1859886E-02 0.1008629E-02
104 1.573005 -2.724525 1.148795 0.1115562E-01 0.5047214E-01 0.1066716E-02 0.7604158E+00 -0.7280899E+00 0.1001118E-01 -0.7404329E-02 0.2606853E-02
109 -0.876273 1.517749 1.283129 0.3952961E-02 0.1550857E-01 0.1038308E-03 0.4391156E+00 -0.3055343E+00 0.2868514E-02 -0.1859886E-02 0.1008629E-02
123 1.573005 2.724525 1.148795 0.1115562E-01 0.5047214E-01 0.1066716E-02 0.7604158E+00 -0.7280899E+00 0.1001118E-01 -0.7404329E-02 0.2606853E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 83 1 13 2.314770 2.315202 27
2 136 1 24 1.954823 1.955356 23
3 137 1 26 1.766546 1.766650 22
4 101 1 33 2.164876 2.165407 25
5 116 1 39 1.983439 1.984030 23
6 82 1 41 1.774482 1.774517 22
7 121 2 5 1.774482 1.774516 23
8 113 3 15 2.314770 2.315201 27
9 134 3 23 1.766546 1.766632 21
10 108 3 25 1.954823 1.955365 24
11 115 3 34 1.983439 1.984028 23
12 102 3 40 2.164876 2.165405 25
13 61 3 43 1.774482 1.774517 21
14 76 4 16 2.664989 2.665719 29
15 79 4 22 1.962614 1.963338 23
16 126 4 27 1.962614 1.963368 28
17 98 4 35 1.874710 1.875220 23
18 47 4 38 1.874710 1.875219 23
19 75 4 44 1.771350 1.771367 20
20 69 5 13 2.314770 2.315202 27
21 91 5 18 1.954823 1.955355 23
22 89 5 28 1.766546 1.766654 22
23 90 5 29 2.164876 2.165405 25
24 88 5 39 1.983439 1.984053 24
25 127 6 8 1.771350 1.771393 21
26 122 6 15 2.664989 2.665719 29
27 132 6 20 1.962614 1.963365 24
28 77 6 27 1.962614 1.963367 27
29 118 6 31 1.874710 1.875219 25
30 112 6 40 1.874710 1.875220 24
31 74 7 9 1.774482 1.774501 20
32 49 7 16 2.314770 2.315202 27
33 53 7 19 1.766546 1.766653 23
34 107 7 25 1.954823 1.955366 25
35 46 7 32 1.983439 1.984030 23
36 106 7 38 2.164876 2.165406 25
37 95 10 16 2.314770 2.315202 27
38 133 10 17 1.766546 1.766630 21
39 130 10 24 1.954823 1.955356 23
40 129 10 32 1.983439 1.984031 23
41 131 10 35 2.164876 2.165407 25
42 125 10 37 1.774482 1.774517 23
43 68 11 13 2.664989 2.665719 29
44 85 11 20 1.962614 1.963336 23
45 84 11 22 1.962614 1.963338 23
46 92 11 29 1.874710 1.875219 23
47 62 11 33 1.874710 1.875220 23
48 66 11 42 1.771350 1.771391 22
49 117 12 15 2.314770 2.315201 27
50 128 12 18 1.954823 1.955354 23
51 135 12 21 1.766546 1.766655 22
52 72 12 30 1.774482 1.774517 24
53 119 12 31 2.164876 2.165404 25
54 70 12 34 1.983439 1.984053 25
55 120 13 36 1.771129 1.771198 22
56 100 14 36 1.631935 1.631937 21
57 103 15 36 1.771129 1.771198 22
58 81 16 36 1.771129 1.771197 22
59 124 18 20 3.279009 3.279586 35
60 59 22 24 3.279009 3.279587 35
61 54 25 27 3.279009 3.279586 35

Timing

Factor
Cpu 9764.55
System 460.76
Elapsed 10437.64


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