GENERAL INFO

Title: /AsMo As01Mo09O34-0H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115283
Program: ADF 2019
Author: Buils, Jordi
Formula: AsMo9O34
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 0.64
System 0.02
Elapsed 0.70

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 0.01
Elapsed 0.47

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -254.2312 eV
Kinetic Energy 347.6849 eV
Coulomb (Steric+OrbInt) Energy -58.5939 eV
XC Energy -315.3244 eV
Solvation -101.1878 eV
Total Bonding Energy -381.6525 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000075123
Orthogonalized Fragments: 0.00030481652130
SCF: 0.00013535215232

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 -31.06572012 31.06572012

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.33331704 0.00000000 -0.00000000 -40.33331704 0.00000000 80.66663408

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.932167 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 47.790 39.866 203.121 290.776
Internal Energy (kcal.mol-1): 0.889 0.889 100.187 101.965
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 186.275 192.236
G (kJ.mol-1 // kcal.mol-1) -36757.5 // -8785.3

QTAIM

Geometry in the CP search

Atom x y z
Mo 0.090578 -3.608362 -0.055544
Mo 0.090578 3.608362 -0.055544
Mo -2.205245 0.000000 2.937281
Mo 3.079645 -1.882624 -0.055544
Mo 1.102622 1.909798 2.937281
Mo -3.170223 1.725739 -0.055544
Mo -3.170223 -1.725739 -0.055544
Mo 1.102622 -1.909798 2.937281
Mo 3.079645 1.882624 -0.055544
O 4.724093 -2.523708 0.120019
O 1.449430 2.510486 4.566798
O -4.547642 2.829331 0.120019
O 0.801731 -1.388638 0.320630
O 0.000000 0.000000 -2.067811
O 0.801731 1.388638 0.320630
O -1.603462 0.000000 0.320630
O -2.878099 -1.726469 -1.796132
O 3.360947 0.000000 0.361011
O -2.878099 1.726469 -1.796132
O 1.499877 0.000000 3.136051
O 2.934215 1.629272 -1.796132
O -0.749938 -1.298931 3.136051
O -0.056116 3.355741 -1.796132
O -1.680474 -2.910666 0.361011
O -1.680474 2.910666 0.361011
O -0.056116 -3.355741 -1.796132
O -0.749938 1.298931 3.136051
O 2.934215 -1.629272 -1.796132
O 2.753375 -2.084192 2.066835
O 4.724093 2.523708 0.120019
O 2.753375 2.084192 2.066835
O -4.137207 0.000000 -0.068137
O 0.428276 -3.426588 2.066835
O 2.068603 3.582926 -0.068137
O -3.181651 -1.342396 2.066835
O -4.547642 -2.829331 0.120019
O -3.181651 1.342396 2.066835
O 2.068603 -3.582926 -0.068137
O 0.428276 3.426588 2.066835
O -0.176451 -5.353039 0.120019
O 1.449430 -2.510486 4.566798
O -0.176451 5.353039 0.120019
O -2.898860 0.000000 4.566798
As 0.000000 0.000000 -0.415792

Total CPs

Type CP Number
3,-3 44
3,-1 58
3,+1 19
3,+3 7

CP type: (3,-3) Atom

CP # x y z rho
1 0.090578 -3.608362 -0.055544 0.1240650E+06
2 0.090578 3.608362 -0.055544 0.1240650E+06
3 -2.205245 0.000000 2.937281 0.1240652E+06
4 3.079645 -1.882624 -0.055544 0.1240650E+06
5 1.102622 1.909798 2.937281 0.1240652E+06
6 -3.170223 1.725739 -0.055544 0.1240650E+06
7 -3.170223 -1.725739 -0.055544 0.1240650E+06
8 1.102622 -1.909798 2.937281 0.1240652E+06
9 3.079645 1.882624 -0.055544 0.1240650E+06
10 4.724093 -2.523708 0.120019 0.3192697E+03
11 1.449430 2.510486 4.566798 0.3192493E+03
12 -4.547642 2.829331 0.120019 0.3192698E+03
13 0.801731 -1.388638 0.320630 0.3190418E+03
14 0.000000 0.000000 -2.067811 0.3191950E+03
15 0.801731 1.388638 0.320630 0.3190418E+03
16 -1.603462 0.000000 0.320630 0.3190418E+03
17 -2.878099 -1.726469 -1.796132 0.3193457E+03
18 3.360947 0.000000 0.361011 0.3189542E+03
19 -2.878099 1.726469 -1.796132 0.3193457E+03
20 1.499877 0.000000 3.136051 0.3189883E+03
21 2.934215 1.629272 -1.796132 0.3193457E+03
22 -0.749938 -1.298931 3.136051 0.3189883E+03
23 -0.056116 3.355741 -1.796132 0.3193457E+03
24 -1.680474 -2.910666 0.361011 0.3189542E+03
25 -1.680474 2.910666 0.361011 0.3189542E+03
26 -0.056116 -3.355741 -1.796132 0.3193457E+03
27 -0.749938 1.298931 3.136051 0.3189883E+03
28 2.934215 -1.629272 -1.796132 0.3193457E+03
29 2.753375 -2.084192 2.066835 0.3190785E+03
30 4.724093 2.523708 0.120019 0.3192697E+03
31 2.753375 2.084192 2.066835 0.3190785E+03
32 -4.137207 0.000000 -0.068137 0.3190112E+03
33 0.428276 -3.426588 2.066835 0.3190785E+03
34 2.068603 3.582926 -0.068137 0.3190112E+03
35 -3.181651 -1.342396 2.066835 0.3190785E+03
36 -4.547642 -2.829331 0.120019 0.3192698E+03
37 -3.181651 1.342396 2.066835 0.3190785E+03
38 2.068603 -3.582926 -0.068137 0.3190112E+03
39 0.428276 3.426588 2.066835 0.3190785E+03
40 -0.176451 -5.353039 0.120019 0.3192698E+03
41 1.449430 -2.510486 4.566798 0.3192493E+03
42 -0.176451 5.353039 0.120019 0.3192697E+03
43 -2.898860 0.000000 4.566798 0.3192493E+03
44 0.000000 0.000000 -0.415792 0.4276106E+05

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
45 -3.904936 -2.312622 0.040004 0.2069058E+00 0.7729382E+00 0.2289287E+01 0.6452916E+01 0.1780597E-01 0.3366441E+00 -0.4800537E+00 -0.1434096E+00
48 -3.012441 1.722784 -0.983512 0.2111962E+00 0.8223979E+00 0.2466687E+01 0.6275882E+01 0.8673928E-02 0.3521193E+00 -0.4986391E+00 -0.1465198E+00
50 -3.162284 1.513021 1.051799 0.8012093E-01 0.3241722E+00 0.3048311E+00 0.3165294E+01 0.2514557E-01 0.9678288E-01 -0.1125227E+00 -0.1573983E-01
51 -2.374013 2.338967 0.156794 0.1295152E+00 0.5287756E+00 0.8955003E+00 0.4320590E+01 0.7049206E-02 0.1833219E+00 -0.2344498E+00 -0.5112796E-01
58 -0.050321 4.538085 0.040004 0.2069058E+00 0.7729382E+00 0.2289287E+01 0.6452916E+01 0.1780597E-01 0.3366441E+00 -0.4800537E+00 -0.1434096E+00
59 -0.838598 -3.225439 0.156794 0.1295152E+00 0.5287756E+00 0.8955003E+00 0.4320590E+01 0.7049206E-02 0.1833219E+00 -0.2344498E+00 -0.5112796E-01
62 0.953777 -1.651989 1.595736 0.2343417E-01 0.9009561E-01 0.1540644E-01 0.1467773E+01 0.8910836E-01 0.2052593E-01 -0.1852796E-01 0.1997972E-02
64 1.296879 0.898640 3.029200 0.1263023E+00 0.5209715E+00 0.8491045E+00 0.4205502E+01 0.1609339E-01 0.1781180E+00 -0.2259932E+00 -0.4787515E-01
65 3.212612 0.886472 0.156794 0.1295152E+00 0.5287756E+00 0.8955003E+00 0.4320590E+01 0.7049206E-02 0.1833219E+00 -0.2344498E+00 -0.5112796E-01
66 1.907771 -1.605006 0.123150 0.4984883E-01 0.1909182E+00 0.9784302E-01 0.2437011E+01 0.1918418E-01 0.5120594E-01 -0.5468233E-01 -0.3476388E-02
70 -0.000000 0.000000 -1.219976 0.2047637E+00 0.5921378E+00 0.1685534E+01 0.8278381E+01 0.6661338E-15 0.3029372E+00 -0.4578400E+00 -0.1549028E+00
71 0.386027 -0.668618 -0.064823 0.1609005E+00 0.3745971E+00 0.8455976E+00 0.8756110E+01 0.2292727E-02 0.1991001E+00 -0.3045509E+00 -0.1054508E+00
72 0.386027 0.668618 -0.064823 0.1609005E+00 0.3745971E+00 0.8455976E+00 0.8756110E+01 0.2292727E-02 0.1991001E+00 -0.3045509E+00 -0.1054508E+00
73 1.296879 -0.898640 3.029200 0.1263023E+00 0.5209715E+00 0.8491045E+00 0.4205502E+01 0.1609339E-01 0.1781180E+00 -0.2259932E+00 -0.4787515E-01
74 0.953777 1.651989 1.595736 0.2343417E-01 0.9009561E-01 0.1540644E-01 0.1467773E+01 0.8910836E-01 0.2052593E-01 -0.1852796E-01 0.1997972E-02
75 2.891457 -1.982108 1.051799 0.8012093E-01 0.3241722E+00 0.3048311E+00 0.3165294E+01 0.2514557E-01 0.9678288E-01 -0.1125227E+00 -0.1573983E-01
76 2.998195 -1.747458 -0.983512 0.2111962E+00 0.8223979E+00 0.2466687E+01 0.6275882E+01 0.8673928E-02 0.3521193E+00 -0.4986391E+00 -0.1465198E+00
77 3.955257 -2.225463 0.040004 0.2069058E+00 0.7729382E+00 0.2289287E+01 0.6452916E+01 0.1780597E-01 0.3366441E+00 -0.4800537E+00 -0.1434096E+00
79 3.212612 -0.886472 0.156794 0.1295152E+00 0.5287756E+00 0.8955003E+00 0.4320590E+01 0.7049206E-02 0.1833219E+00 -0.2344498E+00 -0.5112796E-01
80 -3.012441 -1.722784 -0.983512 0.2111962E+00 0.8223979E+00 0.2466687E+01 0.6275882E+01 0.8673928E-02 0.3521193E+00 -0.4986391E+00 -0.1465198E+00
81 -3.162284 -1.513021 1.051799 0.8012093E-01 0.3241722E+00 0.3048311E+00 0.3165294E+01 0.2514557E-01 0.9678288E-01 -0.1125227E+00 -0.1573983E-01
83 -3.661018 -0.808439 -0.057756 0.1247352E+00 0.4700422E+00 0.7667621E+00 0.4565179E+01 0.4876316E-01 0.1677498E+00 -0.2179891E+00 -0.5023928E-01
84 -2.374013 -2.338967 0.156794 0.1295152E+00 0.5287756E+00 0.8955003E+00 0.4320590E+01 0.7049206E-02 0.1833219E+00 -0.2344498E+00 -0.5112796E-01
85 -0.838598 3.225439 0.156794 0.1295152E+00 0.5287756E+00 0.8955003E+00 0.4320590E+01 0.7049206E-02 0.1833219E+00 -0.2344498E+00 -0.5112796E-01
86 0.129806 -1.572450 3.029200 0.1263023E+00 0.5209715E+00 0.8491045E+00 0.4205502E+01 0.1609339E-01 0.1781180E+00 -0.2259932E+00 -0.4787515E-01
88 1.287741 2.230432 3.805441 0.2087590E+00 0.7429448E+00 0.2240688E+01 0.6813943E+01 0.6188012E-04 0.3347568E+00 -0.4837774E+00 -0.1490206E+00
91 0.742063 2.702413 2.460679 0.1610532E+00 0.6172608E+00 0.1352925E+01 0.5322227E+01 0.4198510E-01 0.2397602E+00 -0.3252052E+00 -0.8544502E-01
92 2.530637 -2.766315 -0.057756 0.1247352E+00 0.4700422E+00 0.7667621E+00 0.4565179E+01 0.4876316E-01 0.1677498E+00 -0.2179891E+00 -0.5023928E-01
94 -2.343862 -0.849675 0.123150 0.4984883E-01 0.1909182E+00 0.9784302E-01 0.2437011E+01 0.1918418E-01 0.5120594E-01 -0.5468233E-01 -0.3476388E-02
95 -0.772054 -0.000000 -0.064823 0.1609005E+00 0.3745971E+00 0.8455976E+00 0.8756110E+01 0.2292727E-02 0.1991001E+00 -0.3045509E+00 -0.1054508E+00
96 0.129806 1.572450 3.029200 0.1263023E+00 0.5209715E+00 0.8491045E+00 0.4205502E+01 0.1609339E-01 0.1781180E+00 -0.2259932E+00 -0.4787515E-01
97 1.130381 3.574754 -0.057756 0.1247352E+00 0.4700422E+00 0.7667621E+00 0.4565179E+01 0.4876316E-01 0.1677498E+00 -0.2179891E+00 -0.5023928E-01
98 2.530637 2.766315 -0.057756 0.1247352E+00 0.4700422E+00 0.7667621E+00 0.4565179E+01 0.4876316E-01 0.1677498E+00 -0.2179891E+00 -0.5023928E-01
99 0.436091 2.454681 0.123150 0.4984883E-01 0.1909182E+00 0.9784302E-01 0.2437011E+01 0.1918418E-01 0.5120594E-01 -0.5468233E-01 -0.3476388E-02
100 1.907771 1.605006 0.123150 0.4984883E-01 0.1909182E+00 0.9784302E-01 0.2437011E+01 0.1918418E-01 0.5120594E-01 -0.5468233E-01 -0.3476388E-02
102 1.969327 1.993852 2.460679 0.1610532E+00 0.6172608E+00 0.1352925E+01 0.5322227E+01 0.4198510E-01 0.2397602E+00 -0.3252052E+00 -0.8544502E-01
103 2.998195 1.747458 -0.983512 0.2111962E+00 0.8223979E+00 0.2466687E+01 0.6275882E+01 0.8673928E-02 0.3521193E+00 -0.4986391E+00 -0.1465198E+00
104 2.891457 1.982108 1.051799 0.8012093E-01 0.3241722E+00 0.3048311E+00 0.3165294E+01 0.2514557E-01 0.9678288E-01 -0.1125227E+00 -0.1573983E-01
105 -3.661018 0.808439 -0.057756 0.1247352E+00 0.4700422E+00 0.7667621E+00 0.4565179E+01 0.4876316E-01 0.1677498E+00 -0.2179891E+00 -0.5023928E-01
106 -3.904936 2.312622 0.040004 0.2069058E+00 0.7729382E+00 0.2289287E+01 0.6452916E+01 0.1780597E-01 0.3366441E+00 -0.4800537E+00 -0.1434096E+00
107 -2.343862 0.849675 0.123150 0.4984883E-01 0.1909182E+00 0.9784302E-01 0.2437011E+01 0.1918418E-01 0.5120594E-01 -0.5468233E-01 -0.3476388E-02
108 -1.426685 -0.673810 3.029200 0.1263023E+00 0.5209715E+00 0.8491045E+00 0.4205502E+01 0.1609339E-01 0.1781180E+00 -0.2259932E+00 -0.4787515E-01
109 0.270827 3.495129 1.051799 0.8012093E-01 0.3241722E+00 0.3048311E+00 0.3165294E+01 0.2514557E-01 0.9678288E-01 -0.1125227E+00 -0.1573983E-01
110 0.014246 -3.470242 -0.983512 0.2111962E+00 0.8223979E+00 0.2466687E+01 0.6275882E+01 0.8673928E-02 0.3521193E+00 -0.4986391E+00 -0.1465198E+00
111 -0.050321 -4.538085 0.040004 0.2069058E+00 0.7729382E+00 0.2289287E+01 0.6452916E+01 0.1780597E-01 0.3366441E+00 -0.4800537E+00 -0.1434096E+00
112 0.436091 -2.454681 0.123150 0.4984883E-01 0.1909182E+00 0.9784302E-01 0.2437011E+01 0.1918418E-01 0.5120594E-01 -0.5468233E-01 -0.3476388E-02
113 0.270827 -3.495129 1.051799 0.8012093E-01 0.3241722E+00 0.3048311E+00 0.3165294E+01 0.2514557E-01 0.9678288E-01 -0.1125227E+00 -0.1573983E-01
115 1.969327 -1.993852 2.460679 0.1610532E+00 0.6172608E+00 0.1352925E+01 0.5322227E+01 0.4198510E-01 0.2397602E+00 -0.3252052E+00 -0.8544502E-01
117 -1.907553 0.000000 1.595736 0.2343417E-01 0.9009561E-01 0.1540644E-01 0.1467773E+01 0.8910836E-01 0.2052593E-01 -0.1852796E-01 0.1997972E-02
118 3.955257 2.225463 0.040004 0.2069058E+00 0.7729382E+00 0.2289287E+01 0.6452916E+01 0.1780597E-01 0.3366441E+00 -0.4800537E+00 -0.1434096E+00
119 1.130381 -3.574754 -0.057756 0.1247352E+00 0.4700422E+00 0.7667621E+00 0.4565179E+01 0.4876316E-01 0.1677498E+00 -0.2179891E+00 -0.5023928E-01
120 0.742063 -2.702413 2.460679 0.1610532E+00 0.6172608E+00 0.1352925E+01 0.5322227E+01 0.4198510E-01 0.2397602E+00 -0.3252052E+00 -0.8544502E-01
121 -2.711390 0.708561 2.460679 0.1610532E+00 0.6172608E+00 0.1352925E+01 0.5322227E+01 0.4198510E-01 0.2397602E+00 -0.3252052E+00 -0.8544502E-01
122 0.014246 3.470242 -0.983512 0.2111962E+00 0.8223979E+00 0.2466687E+01 0.6275882E+01 0.8673928E-02 0.3521193E+00 -0.4986391E+00 -0.1465198E+00
123 1.287741 -2.230432 3.805441 0.2087590E+00 0.7429448E+00 0.2240688E+01 0.6813943E+01 0.6188012E-04 0.3347568E+00 -0.4837774E+00 -0.1490206E+00
125 -1.426685 0.673810 3.029200 0.1263023E+00 0.5209715E+00 0.8491045E+00 0.4205502E+01 0.1609339E-01 0.1781180E+00 -0.2259932E+00 -0.4787515E-01
127 -2.711390 -0.708561 2.460679 0.1610532E+00 0.6172608E+00 0.1352925E+01 0.5322227E+01 0.4198510E-01 0.2397602E+00 -0.3252052E+00 -0.8544502E-01
128 -2.575481 0.000000 3.805441 0.2087590E+00 0.7429448E+00 0.2240688E+01 0.6813943E+01 0.6188012E-04 0.3347568E+00 -0.4837774E+00 -0.1490206E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
46 -2.248688 0.470151 1.399788 0.2017217E-01 0.7507991E-01 0.7427246E-02 0.1371967E+01 -0.3562350E+01 0.1680528E-01 -0.1484059E-01 0.1964693E-02
47 -2.839231 -0.000000 0.082254 0.2803382E-01 0.1133903E+00 0.1888584E-01 0.1572200E+01 -0.9352332E+01 0.2632639E-01 -0.2430521E-01 0.2021180E-02
49 -0.888434 1.538812 0.167667 0.8486619E-02 0.3405972E-01 0.8840051E-03 0.7143810E+00 -0.1394950E+01 0.6690438E-02 -0.4865945E-02 0.1824493E-02
52 -0.494438 0.856392 1.473345 0.5044818E-02 0.1904588E-01 0.2731488E-03 0.5368934E+00 -0.1383243E+01 0.3600380E-02 -0.2439290E-02 0.1161089E-02
54 -0.494438 -0.856392 1.473345 0.5044818E-02 0.1904588E-01 0.2731488E-03 0.5368934E+00 -0.1383243E+01 0.3600380E-02 -0.2439290E-02 0.1161089E-02
57 1.531507 -1.712346 1.399788 0.2017217E-01 0.7507991E-01 0.7427246E-02 0.1371967E+01 -0.3562350E+01 0.1680528E-01 -0.1484059E-01 0.1964693E-02
60 1.776867 0.000000 0.167667 0.8486619E-02 0.3405972E-01 0.8840051E-03 0.7143810E+00 -0.1394950E+01 0.6690438E-02 -0.4865945E-02 0.1824493E-02
61 0.988876 0.000000 1.473345 0.5044818E-02 0.1904588E-01 0.2731488E-03 0.5368934E+00 -0.1383243E+01 0.3600380E-02 -0.2439290E-02 0.1161089E-02
67 -3.374341 0.000000 1.265076 0.1147822E-01 0.5323501E-01 0.1767528E-02 0.7560322E+00 -0.1206684E+01 0.1054948E-01 -0.7790199E-02 0.2759276E-02
68 0.000000 -0.000000 3.125114 0.1244828E-01 0.6185747E-01 0.2553807E-02 0.7448519E+00 -0.1243470E+01 0.1222936E-01 -0.8994344E-02 0.3235012E-02
69 -0.888434 -1.538812 0.167667 0.8486619E-02 0.3405972E-01 0.8840051E-03 0.7143810E+00 -0.1394950E+01 0.6690438E-02 -0.4865945E-02 0.1824493E-02
78 1.687170 -2.922265 1.265076 0.1147822E-01 0.5323501E-01 0.1767528E-02 0.7560322E+00 -0.1206684E+01 0.1054948E-01 -0.7790199E-02 0.2759276E-02
82 -2.248688 -0.470151 1.399788 0.2017217E-01 0.7507991E-01 0.7427246E-02 0.1371967E+01 -0.3562350E+01 0.1680528E-01 -0.1484059E-01 0.1964693E-02
87 1.687170 2.922265 1.265076 0.1147822E-01 0.5323501E-01 0.1767528E-02 0.7560322E+00 -0.1206684E+01 0.1054948E-01 -0.7790199E-02 0.2759276E-02
89 1.419616 2.458846 0.082254 0.2803382E-01 0.1133903E+00 0.1888584E-01 0.1572200E+01 -0.9352332E+01 0.2632639E-01 -0.2430521E-01 0.2021180E-02
101 1.531507 1.712346 1.399788 0.2017217E-01 0.7507991E-01 0.7427246E-02 0.1371967E+01 -0.3562350E+01 0.1680528E-01 -0.1484059E-01 0.1964693E-02
114 1.419616 -2.458846 0.082254 0.2803382E-01 0.1133903E+00 0.1888584E-01 0.1572200E+01 -0.9352332E+01 0.2632639E-01 -0.2430521E-01 0.2021180E-02
124 0.717182 2.182497 1.399788 0.2017217E-01 0.7507991E-01 0.7427246E-02 0.1371967E+01 -0.3562350E+01 0.1680528E-01 -0.1484059E-01 0.1964693E-02
126 0.717182 -2.182497 1.399788 0.2017217E-01 0.7507991E-01 0.7427246E-02 0.1371967E+01 -0.3562350E+01 0.1680528E-01 -0.1484059E-01 0.1964693E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
53 -0.890973 -1.543210 1.318456 0.3565213E-02 0.1445901E-01 0.8838456E-04 0.3965369E+00 -0.2224714E+00 0.2648733E-02 -0.1682712E-02 0.9660205E-03
55 0.000000 -0.000000 1.741473 0.2997911E-02 0.1154109E-01 0.5057817E-04 0.3721611E+00 -0.2995071E-09 0.2102479E-02 -0.1319686E-02 0.7827930E-03
56 -0.890973 1.543210 1.318456 0.3565213E-02 0.1445901E-01 0.8838456E-04 0.3965369E+00 -0.2224714E+00 0.2648733E-02 -0.1682712E-02 0.9660205E-03
63 1.781945 0.000000 1.318456 0.3565213E-02 0.1445901E-01 0.8838456E-04 0.3965369E+00 -0.2224714E+00 0.2648733E-02 -0.1682712E-02 0.9660205E-03
90 1.515082 2.624200 1.114353 0.1091816E-01 0.4932879E-01 0.9217330E-03 0.7506339E+00 -0.5274159E+00 0.9764292E-02 -0.7196387E-02 0.2567905E-02
93 1.515082 -2.624200 1.114353 0.1091816E-01 0.4932879E-01 0.9217330E-03 0.7506339E+00 -0.5274159E+00 0.9764292E-02 -0.7196387E-02 0.2567905E-02
116 -3.030165 -0.000000 1.114353 0.1091816E-01 0.4932879E-01 0.9217330E-03 0.7506339E+00 -0.5274159E+00 0.9764292E-02 -0.7196387E-02 0.2567905E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 112 1 13 2.361021 2.362737 27
2 59 1 24 1.948569 1.949113 23
3 110 1 26 1.764932 1.765023 21
4 113 1 33 2.156751 2.157319 26
5 119 1 39 1.978229 1.978866 23
6 111 1 41 1.773703 1.773721 21
7 77 2 5 1.773703 1.773721 21
8 99 3 15 2.361021 2.362736 27
9 122 3 23 1.764932 1.765025 21
10 85 3 25 1.948569 1.949112 23
11 97 3 34 1.978229 1.978864 23
12 109 3 40 2.156751 2.157313 25
13 58 3 43 1.773703 1.773736 23
14 117 4 16 2.684959 2.686658 29
15 108 4 22 1.960778 1.961525 25
16 125 4 27 1.960778 1.961498 23
17 127 4 35 1.874319 1.874845 23
18 121 4 38 1.874319 1.874844 23
19 128 4 44 1.770996 1.771031 21
20 66 5 13 2.361021 2.362738 27
21 79 5 18 1.948569 1.949113 23
22 76 5 28 1.764932 1.765026 21
23 75 5 29 2.156751 2.157320 27
24 92 5 39 1.978229 1.978884 24
25 88 6 8 1.770996 1.771035 23
26 74 6 15 2.684959 2.686658 29
27 64 6 20 1.960778 1.961525 26
28 96 6 27 1.960778 1.961497 23
29 102 6 31 1.874319 1.874844 23
30 91 6 40 1.874319 1.874845 24
31 106 7 9 1.773703 1.773735 23
32 107 7 16 2.361021 2.362738 27
33 48 7 19 1.764932 1.765025 21
34 51 7 25 1.948569 1.949118 25
35 105 7 32 1.978229 1.978884 24
36 50 7 38 2.156751 2.157315 25
37 94 10 16 2.361021 2.362737 27
38 80 10 17 1.764932 1.765041 22
39 84 10 24 1.948569 1.949113 23
40 83 10 32 1.978229 1.978884 24
41 81 10 35 2.156751 2.157315 25
42 45 10 37 1.773703 1.773721 21
43 62 11 13 2.684959 2.686658 29
44 73 11 20 1.960778 1.961497 23
45 86 11 22 1.960778 1.961499 23
46 115 11 29 1.874319 1.874845 27
47 120 11 33 1.874319 1.874845 23
48 123 11 42 1.770996 1.771011 20
49 100 12 15 2.361021 2.362736 27
50 65 12 18 1.948569 1.949118 24
51 103 12 21 1.764932 1.765047 22
52 118 12 30 1.773703 1.773736 23
53 104 12 31 2.156751 2.157313 25
54 98 12 34 1.978229 1.978864 23
55 71 13 36 1.764485 1.764501 21
56 70 14 36 1.652018 1.652018 20
57 72 15 36 1.764485 1.764510 22
58 95 16 36 1.764485 1.764511 22

Timing

Factor
Cpu 9188.49
System 428.07
Elapsed 9817.30


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