GENERAL INFO

Title: /PMoW P01Mo00W09O34-0H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115234
Program: ADF 2019
Author: Buils, Jordi
Formula: O34PW9
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 0.60
System 0.02
Elapsed 0.66

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.44
System 0.04
Elapsed 0.51

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.32
System 0.05
Elapsed 1.41

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -315.7756 eV
Kinetic Energy 348.4659 eV
Coulomb (Steric+OrbInt) Energy 34.3802 eV
XC Energy -366.9070 eV
Solvation -101.3907 eV
Total Bonding Energy -401.2273 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000054149
Orthogonalized Fragments: 0.00044774941719
SCF: 0.00030942891483

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 -26.12026662 26.12026662

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.18776148 -0.00000000 -0.00000000 -44.18776149 -0.00000000 88.37552297

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.093023 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.973 38.801 201.172 288.946
Internal Energy (kcal.mol-1): 0.889 0.889 102.806 104.584
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 182.024 187.985
G (kJ.mol-1 // kcal.mol-1) -38632.9 // -9233.5

QTAIM

Geometry in the CP search

Atom x y z
W 0.083041 -3.592958 -0.056044
W 0.083041 3.592958 -0.056044
W -2.185589 0.000000 2.916665
W 3.070072 -1.868395 -0.056044
W 1.092795 1.892776 2.916665
W -3.153114 1.724563 -0.056044
W -3.153114 -1.724563 -0.056044
W 1.092795 -1.892776 2.916665
W 3.070072 1.868395 -0.056044
O 4.712763 -2.520127 0.090788
O 1.460956 2.530451 4.524454
O -4.538875 2.821309 0.090788
O 0.741567 -1.284432 0.358917
O 0.000000 0.000000 -1.773075
O 0.741567 1.284432 0.358917
O -1.483134 0.000000 0.358917
O -2.865286 -1.721022 -1.801405
O 3.379339 0.000000 0.354422
O -2.865286 1.721022 -1.801405
O 1.497114 0.000000 3.160884
O 2.923092 1.620900 -1.801405
O -0.748557 -1.296539 3.160884
O -0.057806 3.341922 -1.801405
O -1.689669 -2.926593 0.354422
O -1.689669 2.926593 0.354422
O -0.057806 -3.341922 -1.801405
O -0.748557 1.296539 3.160884
O 2.923092 -1.620900 -1.801405
O 2.739103 -2.058878 2.036243
O 4.712763 2.520127 0.090788
O 2.739103 2.058878 2.036243
O -4.084377 0.000000 -0.074273
O 0.413489 -3.401572 2.036243
O 2.042189 3.537174 -0.074273
O -3.152593 -1.342694 2.036243
O -4.538875 -2.821309 0.090788
O -3.152593 1.342694 2.036243
O 2.042189 -3.537174 -0.074273
O 0.413489 3.401572 2.036243
O -0.173888 -5.341436 0.090788
O 1.460956 -2.530451 4.524454
O -0.173888 5.341436 0.090788
O -2.921913 0.000000 4.524454
P 0.000000 0.000000 -0.279221

Total CPs

Type CP Number
3,-3 44
3,+1 22
3,-1 58
3,+3 7

CP type: (3,-3) Atom

CP # x y z rho
1 0.083041 -3.592958 -0.056044 0.4361415E+07
2 0.083041 3.592958 -0.056044 0.4361415E+07
3 -2.185589 0.000000 2.916665 0.4361415E+07
4 3.070072 -1.868395 -0.056044 0.4361415E+07
5 1.092795 1.892776 2.916665 0.4361415E+07
6 -3.153114 1.724563 -0.056044 0.4361415E+07
7 -3.153114 -1.724563 -0.056044 0.4361415E+07
8 1.092795 -1.892776 2.916665 0.4361415E+07
9 3.070072 1.868395 -0.056044 0.4361415E+07
10 4.712763 -2.520127 0.090788 0.3191617E+03
11 1.460956 2.530451 4.524454 0.3191668E+03
12 -4.538875 2.821309 0.090788 0.3191617E+03
13 0.741567 -1.284432 0.358917 0.3188022E+03
14 0.000000 0.000000 -1.773075 0.3189158E+03
15 0.741567 1.284432 0.358917 0.3188022E+03
16 -1.483134 0.000000 0.358917 0.3188022E+03
17 -2.865286 -1.721022 -1.801405 0.3192177E+03
18 3.379339 0.000000 0.354422 0.3188095E+03
19 -2.865286 1.721022 -1.801405 0.3192177E+03
20 1.497114 0.000000 3.160884 0.3188547E+03
21 2.923092 1.620900 -1.801405 0.3192177E+03
22 -0.748557 -1.296539 3.160884 0.3188547E+03
23 -0.057806 3.341922 -1.801405 0.3192177E+03
24 -1.689669 -2.926593 0.354422 0.3188095E+03
25 -1.689669 2.926593 0.354422 0.3188095E+03
26 -0.057806 -3.341922 -1.801405 0.3192177E+03
27 -0.748557 1.296539 3.160884 0.3188547E+03
28 2.923092 -1.620900 -1.801405 0.3192177E+03
29 2.739103 -2.058878 2.036243 0.3189537E+03
30 4.712763 2.520127 0.090788 0.3191617E+03
31 2.739103 2.058878 2.036243 0.3189537E+03
32 -4.084377 0.000000 -0.074273 0.3188751E+03
33 0.413489 -3.401572 2.036243 0.3189537E+03
34 2.042189 3.537174 -0.074273 0.3188751E+03
35 -3.152593 -1.342694 2.036243 0.3189537E+03
36 -4.538875 -2.821309 0.090788 0.3191617E+03
37 -3.152593 1.342694 2.036243 0.3189537E+03
38 2.042189 -3.537174 -0.074273 0.3188751E+03
39 0.413489 3.401572 2.036243 0.3189537E+03
40 -0.173888 -5.341436 0.090788 0.3191617E+03
41 1.460956 -2.530451 4.524454 0.3191668E+03
42 -0.173888 5.341436 0.090788 0.3191617E+03
43 -2.921913 0.000000 4.524454 0.3191668E+03
44 0.000000 0.000000 -0.279221 0.2439628E+04

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
45 -0.896191 -1.552249 0.229408 0.8674905E-02 0.3710542E-01 0.1037580E-02 0.6801693E+00 -0.1384101E+01 0.7235819E-02 -0.5195282E-02 0.2040536E-02
46 -0.481437 0.833873 1.536696 0.5928868E-02 0.2332366E-01 0.4083968E-03 0.5738116E+00 -0.1381273E+01 0.4444918E-02 -0.3058921E-02 0.1385997E-02
48 -2.745291 -0.000000 0.097620 0.2565332E-01 0.1003028E+00 0.1408221E-01 0.1532990E+01 -0.4913320E+01 0.2312393E-01 -0.2117216E-01 0.1951765E-02
50 -3.333581 -0.000000 1.249395 0.1232223E-01 0.5764502E-01 0.2110210E-02 0.7858387E+00 -0.1223221E+01 0.1149499E-01 -0.8578725E-02 0.2916265E-02
51 -1.208368 2.092954 1.738884 0.4521672E-02 0.1846192E-01 0.3953049E-03 0.4614961E+00 -0.3280503E+01 0.3431991E-02 -0.2248502E-02 0.1183489E-02
52 1.792382 -0.000000 0.229408 0.8674905E-02 0.3710542E-01 0.1037580E-02 0.6801693E+00 -0.1384101E+01 0.7235819E-02 -0.5195282E-02 0.2040536E-02
56 -0.896191 1.552249 0.229408 0.8674905E-02 0.3710542E-01 0.1037580E-02 0.6801693E+00 -0.1384101E+01 0.7235819E-02 -0.5195282E-02 0.2040536E-02
58 -0.481437 -0.833873 1.536696 0.5928868E-02 0.2332366E-01 0.4083968E-03 0.5738116E+00 -0.1381273E+01 0.4444918E-02 -0.3058921E-02 0.1385997E-02
61 1.666790 2.886965 1.249395 0.1232223E-01 0.5764502E-01 0.2110210E-02 0.7858387E+00 -0.1223221E+01 0.1149499E-01 -0.8578725E-02 0.2916265E-02
62 1.666790 -2.886965 1.249395 0.1232223E-01 0.5764502E-01 0.2110210E-02 0.7858387E+00 -0.1223221E+01 0.1149499E-01 -0.8578725E-02 0.2916265E-02
66 0.962874 0.000000 1.536696 0.5928868E-02 0.2332366E-01 0.4083968E-03 0.5738116E+00 -0.1381273E+01 0.4444918E-02 -0.3058921E-02 0.1385997E-02
67 2.416735 0.000000 1.738884 0.4521672E-02 0.1846192E-01 0.3953049E-03 0.4614961E+00 -0.3280503E+01 0.3431991E-02 -0.2248502E-02 0.1183489E-02
69 -1.208368 -2.092954 1.738884 0.4521672E-02 0.1846192E-01 0.3953049E-03 0.4614961E+00 -0.3280503E+01 0.3431991E-02 -0.2248502E-02 0.1183489E-02
70 0.000000 0.000000 3.136209 0.1292466E-01 0.6496987E-01 0.2803093E-02 0.7549759E+00 -0.1239795E+01 0.1287209E-01 -0.9501713E-02 0.3370377E-02
71 1.372646 2.377492 0.097620 0.2565332E-01 0.1003028E+00 0.1408221E-01 0.1532990E+01 -0.4913320E+01 0.2312393E-01 -0.2117216E-01 0.1951765E-02
75 1.372646 -2.377492 0.097620 0.2565332E-01 0.1003028E+00 0.1408221E-01 0.1532990E+01 -0.4913320E+01 0.2312393E-01 -0.2117216E-01 0.1951765E-02
76 1.652709 -1.654692 1.252188 0.2116905E-01 0.8122639E-01 0.9336935E-02 0.1374311E+01 -0.6093967E+01 0.1818899E-01 -0.1607139E-01 0.2117603E-02
94 -2.259360 -0.603942 1.252188 0.2116905E-01 0.8122639E-01 0.9336935E-02 0.1374311E+01 -0.6093966E+01 0.1818899E-01 -0.1607139E-01 0.2117603E-02
99 0.606651 2.258634 1.252188 0.2116905E-01 0.8122639E-01 0.9336935E-02 0.1374311E+01 -0.6093967E+01 0.1818899E-01 -0.1607139E-01 0.2117603E-02
103 1.652709 1.654692 1.252188 0.2116905E-01 0.8122639E-01 0.9336935E-02 0.1374311E+01 -0.6093967E+01 0.1818899E-01 -0.1607139E-01 0.2117603E-02
111 -2.259360 0.603942 1.252188 0.2116905E-01 0.8122639E-01 0.9336935E-02 0.1374311E+01 -0.6093967E+01 0.1818899E-01 -0.1607139E-01 0.2117603E-02
114 0.606651 -2.258634 1.252188 0.2116905E-01 0.8122639E-01 0.9336935E-02 0.1374311E+01 -0.6093967E+01 0.1818899E-01 -0.1607139E-01 0.2117603E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
47 -3.900628 -2.315254 0.023887 0.2219186E+00 0.8196916E+00 0.2646372E+01 0.6838364E+01 0.1799484E-01 0.3701715E+00 -0.5354201E+00 -0.1652486E+00
53 -2.274230 0.849568 0.142860 0.4366644E-01 0.1614662E+00 0.6753312E-01 0.2310882E+01 0.2040525E-01 0.4245809E-01 -0.4454963E-01 -0.2091540E-02
54 -2.692450 0.714771 2.432262 0.1706140E+00 0.6665831E+00 0.1575105E+01 0.5425629E+01 0.3464340E-01 0.2617902E+00 -0.3569347E+00 -0.9514445E-01
57 -2.365568 2.353495 0.155743 0.1405660E+00 0.5831315E+00 0.1102852E+01 0.4490697E+01 0.5356218E-02 0.2062997E+00 -0.2668166E+00 -0.6051684E-01
59 -1.411968 -0.679635 3.035557 0.1368564E+00 0.5716184E+00 0.1038939E+01 0.4381428E+01 0.1318258E-01 0.1996241E+00 -0.2563436E+00 -0.5671949E-01
63 0.117403 1.562618 3.035557 0.1368564E+00 0.5716184E+00 0.1038939E+01 0.4381428E+01 0.1318258E-01 0.1996241E+00 -0.2563436E+00 -0.5671949E-01
64 0.000000 -0.000000 -0.890528 0.2303153E+00 0.1083129E+01 0.3779769E+01 0.5505595E+01 0.3841372E-13 0.4289911E+00 -0.5871999E+00 -0.1582088E+00
65 0.297989 -0.516132 -0.020626 0.1798594E+00 0.4883259E+00 0.1373247E+01 0.8087083E+01 0.2784321E-02 0.2459348E+00 -0.3697881E+00 -0.1238533E+00
68 0.297989 0.516132 -0.020626 0.1798594E+00 0.4883259E+00 0.1373247E+01 0.8087083E+01 0.2784321E-02 0.2459348E+00 -0.3697881E+00 -0.1238533E+00
73 1.121169 3.544582 -0.061167 0.1368430E+00 0.5328364E+00 0.9772632E+00 0.4699557E+01 0.3655065E-01 0.1931434E+00 -0.2530776E+00 -0.5993425E-01
74 0.260263 3.474878 1.042430 0.9047968E-01 0.3668232E+00 0.4005566E+00 0.3425637E+01 0.1387625E-01 0.1134957E+00 -0.1352856E+00 -0.2178987E-01
77 1.965235 -1.974345 2.432262 0.1706140E+00 0.6665831E+00 0.1575105E+01 0.5425629E+01 0.3464340E-01 0.2617902E+00 -0.3569347E+00 -0.9514445E-01
79 1.872863 -1.544757 0.142860 0.4366644E-01 0.1614662E+00 0.6753312E-01 0.2310882E+01 0.2040525E-01 0.4245809E-01 -0.4454963E-01 -0.2091540E-02
80 2.879201 -1.962833 1.042430 0.9047968E-01 0.3668232E+00 0.4005566E+00 0.3425637E+01 0.1387625E-01 0.1134957E+00 -0.1352856E+00 -0.2178987E-01
81 3.955383 -2.220416 0.023887 0.2219186E+00 0.8196916E+00 0.2646372E+01 0.6838364E+01 0.1799484E-01 0.3701715E+00 -0.5354201E+00 -0.1652486E+00
82 -2.274230 -0.849568 0.142860 0.4366644E-01 0.1614662E+00 0.6753312E-01 0.2310882E+01 0.2040525E-01 0.4245809E-01 -0.4454963E-01 -0.2091540E-02
83 -2.365568 -2.353495 0.155743 0.1405660E+00 0.5831315E+00 0.1102852E+01 0.4490697E+01 0.5356218E-02 0.2062997E+00 -0.2668166E+00 -0.6051684E-01
85 -0.595977 0.000000 -0.020626 0.1798594E+00 0.4883259E+00 0.1373247E+01 0.8087083E+01 0.2784321E-02 0.2459348E+00 -0.3697881E+00 -0.1238533E+00
86 0.117403 -1.562618 3.035557 0.1368564E+00 0.5716184E+00 0.1038939E+01 0.4381428E+01 0.1318258E-01 0.1996241E+00 -0.2563436E+00 -0.5671949E-01
87 1.121169 -3.544582 -0.061167 0.1368430E+00 0.5328364E+00 0.9772632E+00 0.4699557E+01 0.3655065E-01 0.1931434E+00 -0.2530776E+00 -0.5993425E-01
88 0.260263 -3.474878 1.042430 0.9047968E-01 0.3668232E+00 0.4005566E+00 0.3425637E+01 0.1387625E-01 0.1134957E+00 -0.1352856E+00 -0.2178987E-01
90 1.291704 -2.237297 3.783640 0.2249242E+00 0.8098781E+00 0.2666626E+01 0.7078162E+01 0.4124890E-05 0.3738317E+00 -0.5451939E+00 -0.1713622E+00
91 2.509113 -2.743252 -0.061167 0.1368430E+00 0.5328364E+00 0.9772632E+00 0.4699557E+01 0.3655065E-01 0.1931434E+00 -0.2530776E+00 -0.5993425E-01
92 -3.139464 -1.512045 1.042430 0.9047968E-01 0.3668232E+00 0.4005566E+00 0.3425637E+01 0.1387625E-01 0.1134957E+00 -0.1352856E+00 -0.2178987E-01
93 -3.630282 0.801330 -0.061167 0.1368430E+00 0.5328364E+00 0.9772632E+00 0.4699557E+01 0.3655065E-01 0.1931434E+00 -0.2530776E+00 -0.5993425E-01
95 0.008975 3.454903 -0.996773 0.2237938E+00 0.8756731E+00 0.2811855E+01 0.6491594E+01 0.8818406E-02 0.3828003E+00 -0.5466823E+00 -0.1638820E+00
96 -0.855402 3.225390 0.155743 0.1405660E+00 0.5831315E+00 0.1102852E+01 0.4490697E+01 0.5356218E-02 0.2062997E+00 -0.2668166E+00 -0.6051684E-01
97 0.910063 1.576275 1.605465 0.2676041E-01 0.9592224E-01 0.1907511E-01 0.1719947E+01 0.5656900E-01 0.2286125E-01 -0.2174195E-01 0.1119305E-02
98 0.401367 2.394326 0.142860 0.4366644E-01 0.1614662E+00 0.6753312E-01 0.2310882E+01 0.2040525E-01 0.4245809E-01 -0.4454963E-01 -0.2091540E-02
100 0.727215 2.689116 2.432262 0.1706140E+00 0.6665831E+00 0.1575105E+01 0.5425629E+01 0.3464340E-01 0.2617902E+00 -0.3569347E+00 -0.9514445E-01
101 1.294565 -0.882983 3.035557 0.1368564E+00 0.5716184E+00 0.1038939E+01 0.4381428E+01 0.1318258E-01 0.1996241E+00 -0.2563436E+00 -0.5671949E-01
102 1.872863 1.544757 0.142860 0.4366644E-01 0.1614662E+00 0.6753312E-01 0.2310882E+01 0.2040525E-01 0.4245809E-01 -0.4454963E-01 -0.2091540E-02
104 1.965235 1.974345 2.432262 0.1706140E+00 0.6665831E+00 0.1575105E+01 0.5425629E+01 0.3464340E-01 0.2617902E+00 -0.3569347E+00 -0.9514445E-01
105 2.509113 2.743252 -0.061167 0.1368430E+00 0.5328364E+00 0.9772632E+00 0.4699557E+01 0.3655065E-01 0.1931434E+00 -0.2530776E+00 -0.5993425E-01
106 2.987547 1.735225 -0.996773 0.2237938E+00 0.8756731E+00 0.2811855E+01 0.6491594E+01 0.8818406E-02 0.3828003E+00 -0.5466823E+00 -0.1638820E+00
107 3.220970 0.871895 0.155743 0.1405660E+00 0.5831315E+00 0.1102852E+01 0.4490697E+01 0.5356218E-02 0.2062997E+00 -0.2668166E+00 -0.6051684E-01
108 2.879201 1.962833 1.042430 0.9047968E-01 0.3668232E+00 0.4005566E+00 0.3425637E+01 0.1387625E-01 0.1134957E+00 -0.1352856E+00 -0.2178987E-01
109 -1.820125 0.000000 1.605465 0.2676041E-01 0.9592224E-01 0.1907511E-01 0.1719947E+01 0.5656900E-01 0.2286125E-01 -0.2174195E-01 0.1119305E-02
110 -2.692450 -0.714771 2.432262 0.1706140E+00 0.6665831E+00 0.1575105E+01 0.5425629E+01 0.3464340E-01 0.2617902E+00 -0.3569347E+00 -0.9514445E-01
112 -1.411968 0.679635 3.035557 0.1368564E+00 0.5716184E+00 0.1038939E+01 0.4381428E+01 0.1318258E-01 0.1996241E+00 -0.2563436E+00 -0.5671949E-01
113 0.401367 -2.394326 0.142860 0.4366644E-01 0.1614662E+00 0.6753312E-01 0.2310882E+01 0.2040525E-01 0.4245809E-01 -0.4454963E-01 -0.2091540E-02
115 1.294565 0.882983 3.035557 0.1368564E+00 0.5716184E+00 0.1038939E+01 0.4381428E+01 0.1318258E-01 0.1996241E+00 -0.2563436E+00 -0.5671949E-01
116 -2.996522 1.719679 -0.996773 0.2237938E+00 0.8756731E+00 0.2811855E+01 0.6491594E+01 0.8818406E-02 0.3828003E+00 -0.5466823E+00 -0.1638820E+00
117 -3.139464 1.512045 1.042430 0.9047968E-01 0.3668232E+00 0.4005566E+00 0.3425637E+01 0.1387625E-01 0.1134957E+00 -0.1352856E+00 -0.2178987E-01
118 -3.900628 2.315254 0.023887 0.2219186E+00 0.8196916E+00 0.2646372E+01 0.6838364E+01 0.1799484E-01 0.3701715E+00 -0.5354201E+00 -0.1652486E+00
119 -0.855402 -3.225390 0.155743 0.1405660E+00 0.5831315E+00 0.1102852E+01 0.4490697E+01 0.5356218E-02 0.2062997E+00 -0.2668166E+00 -0.6051684E-01
120 -0.054755 -4.535670 0.023887 0.2219186E+00 0.8196916E+00 0.2646372E+01 0.6838364E+01 0.1799484E-01 0.3701715E+00 -0.5354201E+00 -0.1652486E+00
121 0.910063 -1.576275 1.605465 0.2676041E-01 0.9592224E-01 0.1907511E-01 0.1719947E+01 0.5656900E-01 0.2286125E-01 -0.2174195E-01 0.1119305E-02
122 0.727215 -2.689116 2.432262 0.1706140E+00 0.6665831E+00 0.1575105E+01 0.5425629E+01 0.3464340E-01 0.2617902E+00 -0.3569347E+00 -0.9514445E-01
123 1.291704 2.237297 3.783640 0.2249242E+00 0.8098781E+00 0.2666626E+01 0.7078162E+01 0.4124890E-05 0.3738317E+00 -0.5451939E+00 -0.1713622E+00
124 2.987547 -1.735225 -0.996773 0.2237938E+00 0.8756731E+00 0.2811855E+01 0.6491594E+01 0.8818406E-02 0.3828003E+00 -0.5466823E+00 -0.1638820E+00
125 3.220970 -0.871895 0.155743 0.1405660E+00 0.5831315E+00 0.1102852E+01 0.4490697E+01 0.5356218E-02 0.2062997E+00 -0.2668166E+00 -0.6051684E-01
126 3.955383 2.220416 0.023887 0.2219186E+00 0.8196915E+00 0.2646372E+01 0.6838364E+01 0.1799484E-01 0.3701715E+00 -0.5354201E+00 -0.1652486E+00
127 -2.996522 -1.719679 -0.996773 0.2237938E+00 0.8756731E+00 0.2811855E+01 0.6491594E+01 0.8818406E-02 0.3828003E+00 -0.5466823E+00 -0.1638820E+00
128 -0.054755 4.535670 0.023887 0.2219186E+00 0.8196916E+00 0.2646372E+01 0.6838364E+01 0.1799484E-01 0.3701715E+00 -0.5354201E+00 -0.1652486E+00
129 -3.630282 -0.801330 -0.061167 0.1368430E+00 0.5328364E+00 0.9772632E+00 0.4699557E+01 0.3655065E-01 0.1931434E+00 -0.2530776E+00 -0.5993425E-01
130 0.008975 -3.454903 -0.996773 0.2237938E+00 0.8756731E+00 0.2811855E+01 0.6491594E+01 0.8818406E-02 0.3828003E+00 -0.5466823E+00 -0.1638820E+00
131 -2.583408 -0.000000 3.783640 0.2249242E+00 0.8098781E+00 0.2666626E+01 0.7078162E+01 0.4124890E-05 0.3738317E+00 -0.5451939E+00 -0.1713622E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
49 -2.932629 -0.000000 1.072379 0.1140505E-01 0.5145703E-01 0.9660042E-03 0.7738622E+00 -0.4076277E+00 0.1023537E-01 -0.7606474E-02 0.2628892E-02
55 -0.923974 1.600370 1.357430 0.3696399E-02 0.1530811E-01 0.1027291E-03 0.3977923E+00 -0.1856881E+00 0.2805078E-02 -0.1783130E-02 0.1021949E-02
60 -0.000000 0.000000 1.798660 0.3519207E-02 0.1390600E-01 0.7100905E-04 0.4034770E+00 -0.1562011E-09 0.2551449E-02 -0.1626396E-02 0.9250522E-03
72 1.466314 2.539731 1.072379 0.1140505E-01 0.5145703E-01 0.9660042E-03 0.7738622E+00 -0.4076277E+00 0.1023537E-01 -0.7606474E-02 0.2628892E-02
78 1.847948 0.000000 1.357430 0.3696399E-02 0.1530811E-01 0.1027291E-03 0.3977923E+00 -0.1856881E+00 0.2805078E-02 -0.1783130E-02 0.1021949E-02
84 -0.923974 -1.600370 1.357430 0.3696399E-02 0.1530811E-01 0.1027291E-03 0.3977923E+00 -0.1856881E+00 0.2805078E-02 -0.1783130E-02 0.1021949E-02
89 1.466314 -2.539731 1.072379 0.1140505E-01 0.5145703E-01 0.9660042E-03 0.7738622E+00 -0.4076277E+00 0.1023537E-01 -0.7606474E-02 0.2628892E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 113 1 13 2.436215 2.437443 27
2 119 1 24 1.937789 1.938180 25
3 130 1 26 1.768938 1.768982 22
4 88 1 33 2.126850 2.127291 25
5 87 1 39 1.960026 1.960549 25
6 120 1 41 1.773343 1.773366 24
7 81 2 5 1.773343 1.773361 23
8 98 3 15 2.436215 2.437449 29
9 95 3 23 1.768938 1.768985 22
10 96 3 25 1.937789 1.938181 25
11 73 3 34 1.960026 1.960549 25
12 74 3 40 2.126850 2.127289 25
13 128 3 43 1.773343 1.773361 23
14 109 4 16 2.652455 2.653325 29
15 59 4 22 1.950825 1.951262 23
16 112 4 27 1.950825 1.951299 25
17 110 4 35 1.874317 1.874716 24
18 54 4 38 1.874317 1.874708 22
19 131 4 44 1.768377 1.768383 22
20 79 5 13 2.436215 2.437443 27
21 125 5 18 1.937789 1.938135 23
22 124 5 28 1.768938 1.768985 22
23 80 5 29 2.126850 2.127331 27
24 91 5 39 1.960026 1.960549 24
25 123 6 8 1.768377 1.768379 21
26 97 6 15 2.652455 2.653325 29
27 115 6 20 1.950825 1.951259 23
28 63 6 27 1.950825 1.951259 23
29 104 6 31 1.874317 1.874718 25
30 100 6 40 1.874317 1.874708 22
31 118 7 9 1.773343 1.773362 22
32 53 7 16 2.436215 2.437443 27
33 116 7 19 1.768938 1.768984 22
34 57 7 25 1.937789 1.938135 23
35 93 7 32 1.960026 1.960523 23
36 117 7 38 2.126850 2.127290 25
37 82 10 16 2.436215 2.437443 27
38 127 10 17 1.768938 1.768982 22
39 83 10 24 1.937789 1.938136 23
40 129 10 32 1.960026 1.960524 23
41 92 10 35 2.126850 2.127291 25
42 47 10 37 1.773343 1.773365 23
43 121 11 13 2.652455 2.653325 29
44 101 11 20 1.950825 1.951259 23
45 86 11 22 1.950825 1.951261 23
46 77 11 29 1.874317 1.874715 23
47 122 11 33 1.874317 1.874708 22
48 90 11 42 1.768377 1.768381 22
49 102 12 15 2.436215 2.437443 27
50 107 12 18 1.937789 1.938134 23
51 106 12 21 1.768938 1.768985 22
52 126 12 30 1.773343 1.773361 23
53 108 12 31 2.126850 2.127330 26
54 105 12 34 1.960026 1.960521 23
55 65 13 36 1.614592 1.614603 21
56 64 14 36 1.493854 1.493854 20
57 68 15 36 1.614592 1.614603 21
58 85 16 36 1.614592 1.614603 21

Timing

Factor
Cpu 16220.63
System 155.48
Elapsed 16664.64


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