GENERAL INFO

Title: /AsMo As01Mo11O39-0H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115280
Program: ADF 2019
Author: Buils, Jordi
Formula: AsMo11O39
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 0.63
System 0.02
Elapsed 0.76

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.66
System 0.04
Elapsed 0.73

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.41
System 0.03
Elapsed 0.47

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -310.9819 eV
Kinetic Energy 407.3538 eV
Coulomb (Steric+OrbInt) Energy -129.5148 eV
XC Energy -344.6931 eV
Solvation -58.3962 eV
Total Bonding Energy -436.2322 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000088930
Orthogonalized Fragments: 0.00041036564430
SCF: 0.00016297236681

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
1.28071560 -2.01376593 -0.00000000 2.38652167

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.74104605 -1.32187816 -0.00000000 15.55963754 -0.00000000 6.18140852

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.503256 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.293 40.564 225.864 314.722
Internal Energy (kcal.mol-1): 0.889 0.889 117.167 118.945
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 213.800 219.762
G (kJ.mol-1 // kcal.mol-1) -41982.5 // -10034

QTAIM

Geometry in the CP search

Atom x y z
Mo 0.130892 0.012732 3.572035
Mo 0.130892 0.012732 -3.572035
Mo -0.140413 3.640192 0.000000
Mo 2.518179 -1.840125 1.847301
Mo 2.599922 1.755144 -1.877257
Mo -2.581181 1.833745 -1.726338
Mo -2.503600 -2.110206 1.720531
Mo -2.503600 -2.110206 -1.720531
Mo -2.581181 1.833745 1.726338
Mo 2.599922 1.755144 1.877257
Mo 2.518179 -1.840125 -1.847301
As -0.076590 -0.107371 0.000000
O 0.967087 -0.081713 1.362876
O -1.068160 -1.489416 0.000000
O 0.967087 -0.081713 -1.362876
O -0.995043 1.344310 0.000000
O -3.057002 0.102696 1.586552
O 3.071535 -1.553778 0.000000
O -3.057002 0.102696 -1.586552
O 3.119982 1.724954 0.000000
O 1.388802 -3.118854 -1.484557
O 1.159739 2.912942 1.294095
O -1.155926 -1.288661 -2.880330
O -1.139188 1.354883 2.934319
O -1.139188 1.354883 -2.934319
O -1.155926 -1.288661 2.880330
O 1.159739 2.912942 -1.294095
O 1.388802 -3.118854 1.484557
O 3.428636 0.126260 2.177515
O -3.447449 -2.217261 0.000000
O 3.428636 0.126260 -2.177515
O -3.397917 2.314176 0.000000
O 1.480281 1.385448 3.498428
O 1.542254 -1.307424 -3.520328
O -1.453523 3.542746 1.356658
O -1.842640 -3.728962 -1.738233
O -1.842640 -3.728962 1.738233
O -1.453523 3.542746 -1.356658
O 1.542254 -1.307424 3.520328
O 1.480281 1.385448 -3.498428
O -0.229568 -0.006364 5.276389
O 3.905104 -2.668188 -2.534365
O -0.229568 -0.006364 -5.276389
O 0.272149 5.337951 0.000000
O 3.905104 -2.668188 2.534365
O 3.731423 2.901292 -2.546810
O -3.748265 2.543679 -2.820829
O -3.880897 -2.255535 2.799879
O -3.880897 -2.255535 -2.799879
O -3.748265 2.543679 2.820829
O 3.731423 2.901292 2.546810

Total CPs

Type CP Number
3,-3 51
3,-1 76
3,+1 39
3,+3 13

CP type: (3,-3) Atom

CP # x y z rho
1 0.130892 0.012732 3.572035 0.1240649E+06
2 0.130892 0.012732 -3.572035 0.1240649E+06
3 -0.140413 3.640192 0.000000 0.1240651E+06
4 2.518179 -1.840125 1.847301 0.1240649E+06
5 2.599922 1.755144 -1.877257 0.1240649E+06
6 -2.581181 1.833745 -1.726338 0.1240649E+06
7 -2.503600 -2.110206 1.720531 0.1240649E+06
8 -2.503600 -2.110206 -1.720531 0.1240649E+06
9 -2.581181 1.833745 1.726338 0.1240649E+06
10 2.599922 1.755144 1.877257 0.1240649E+06
11 2.518179 -1.840125 -1.847301 0.1240649E+06
12 -0.076590 -0.107371 0.000000 0.4276088E+05
13 0.967087 -0.081713 1.362876 0.3190404E+03
14 -1.068160 -1.489416 0.000000 0.3190666E+03
15 0.967087 -0.081713 -1.362876 0.3190404E+03
16 -0.995043 1.344310 0.000000 0.3190325E+03
17 -3.057002 0.102696 1.586552 0.3192048E+03
18 3.071535 -1.553778 0.000000 0.3189590E+03
19 -3.057002 0.102696 -1.586552 0.3192048E+03
20 3.119982 1.724954 0.000000 0.3189834E+03
21 1.388802 -3.118854 -1.484557 0.3194648E+03
22 1.159739 2.912942 1.294095 0.3190112E+03
23 -1.155926 -1.288661 -2.880330 0.3189626E+03
24 -1.139188 1.354883 2.934319 0.3189990E+03
25 -1.139188 1.354883 -2.934319 0.3189990E+03
26 -1.155926 -1.288661 2.880330 0.3189626E+03
27 1.159739 2.912942 -1.294095 0.3190112E+03
28 1.388802 -3.118854 1.484557 0.3194648E+03
29 3.428636 0.126260 2.177515 0.3191512E+03
30 -3.447449 -2.217261 0.000000 0.3190200E+03
31 3.428636 0.126260 -2.177515 0.3191512E+03
32 -3.397917 2.314176 0.000000 0.3190491E+03
33 1.480281 1.385448 3.498428 0.3190607E+03
34 1.542254 -1.307424 -3.520328 0.3190572E+03
35 -1.453523 3.542746 1.356658 0.3190900E+03
36 -1.842640 -3.728962 -1.738233 0.3193909E+03
37 -1.842640 -3.728962 1.738233 0.3193909E+03
38 -1.453523 3.542746 -1.356658 0.3190900E+03
39 1.542254 -1.307424 3.520328 0.3190572E+03
40 1.480281 1.385448 -3.498428 0.3190607E+03
41 -0.229568 -0.006364 5.276389 0.3194004E+03
42 3.905104 -2.668188 -2.534365 0.3193446E+03
43 -0.229568 -0.006364 -5.276389 0.3194004E+03
44 0.272149 5.337951 0.000000 0.3193617E+03
45 3.905104 -2.668188 2.534365 0.3193446E+03
46 3.731423 2.901292 -2.546810 0.3193786E+03
47 -3.748265 2.543679 -2.820829 0.3193588E+03
48 -3.880897 -2.255535 2.799879 0.3193485E+03
49 -3.880897 -2.255535 -2.799879 0.3193485E+03
50 -3.748265 2.543679 2.820829 0.3193588E+03
51 3.731423 2.901292 2.546810 0.3193786E+03

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
52 -1.754148 -1.756156 0.845675 0.5241314E-01 0.2129441E+00 0.1185562E+00 0.2375461E+01 0.1936638E-01 0.5656736E-01 -0.5989870E-01 -0.3331343E-02
56 -2.149420 -2.974057 -1.729135 0.2205011E+00 0.8309742E+00 0.2637346E+01 0.6673859E+01 0.8817896E-02 0.3695709E+00 -0.5313982E+00 -0.1618273E+00
57 -2.149420 -2.974057 1.729135 0.2205011E+00 0.8309742E+00 0.2637346E+01 0.6673859E+01 0.8817896E-02 0.3695709E+00 -0.5313982E+00 -0.1618273E+00
63 -2.777221 -0.952644 -1.646012 0.5673940E-01 0.2367717E+00 0.1475366E+00 0.2438323E+01 0.1107797E-01 0.6351720E-01 -0.6784146E-01 -0.4324267E-02
64 -2.777221 -0.952644 1.646012 0.5673940E-01 0.2367717E+00 0.1475366E+00 0.2438323E+01 0.1107797E-01 0.6351720E-01 -0.6784146E-01 -0.4324267E-02
66 -1.790580 -1.664680 -2.318118 0.1258774E+00 0.5159530E+00 0.8416663E+00 0.4222626E+01 0.1341355E-01 0.1767704E+00 -0.2245525E+00 -0.4778211E-01
67 -1.754148 -1.756156 -0.845675 0.5241314E-01 0.2129441E+00 0.1185562E+00 0.2375461E+01 0.1936638E-01 0.5656736E-01 -0.5989870E-01 -0.3331343E-02
68 -1.978348 2.716791 -1.519437 0.9663548E-01 0.3798969E+00 0.4486455E+00 0.3691264E+01 0.1846638E-01 0.1217453E+00 -0.1485164E+00 -0.2677108E-01
69 0.019591 2.086245 -2.081251 0.5719519E-02 0.2287911E-01 0.7528815E-03 0.5509429E+00 0.1936873E+01 0.4338396E-02 -0.2957016E-02 0.1381381E-02
72 -0.557644 2.446998 0.000000 0.3890837E-01 0.1610725E+00 0.5937045E-01 0.1911306E+01 0.1702462E-01 0.3967286E-01 -0.3907761E-01 0.5952561E-03
75 0.019591 2.086245 2.081251 0.5719519E-02 0.2287911E-01 0.7528815E-03 0.5509429E+00 0.1936873E+01 0.4338396E-02 -0.2957016E-02 0.1381381E-02
76 -1.978348 2.716791 1.519437 0.9663548E-01 0.3798969E+00 0.4486455E+00 0.3691264E+01 0.1846638E-01 0.1217453E+00 -0.1485164E+00 -0.2677108E-01
80 0.534961 -0.036334 -2.420650 0.4856831E-01 0.1989575E+00 0.9879088E-01 0.2239277E+01 0.1148090E-01 0.5172296E-01 -0.5370655E-01 -0.1983582E-02
81 0.876244 -0.681005 -3.522183 0.1384796E+00 0.5412207E+00 0.9852577E+00 0.4719344E+01 0.7505838E-01 0.1966287E+00 -0.2579523E+00 -0.6132354E-01
85 0.876244 -0.681005 3.522183 0.1384796E+00 0.5412207E+00 0.9852577E+00 0.4719344E+01 0.7505838E-01 0.1966287E+00 -0.2579523E+00 -0.6132354E-01
86 0.534961 -0.036334 2.420650 0.4856831E-01 0.1989575E+00 0.9879088E-01 0.2239277E+01 0.1148090E-01 0.5172296E-01 -0.5370655E-01 -0.1983582E-02
89 1.754731 0.819080 -1.595128 0.3407205E-01 0.1382245E+00 0.4190868E-01 0.1785221E+01 0.7338110E-01 0.3331913E-01 -0.3208215E-01 0.1236985E-02
90 1.754731 0.819080 1.595128 0.3407205E-01 0.1382245E+00 0.4190868E-01 0.1785221E+01 0.7338110E-01 0.3331913E-01 -0.3208215E-01 0.1236985E-02
91 1.999216 1.549092 -2.715560 0.1159889E+00 0.4486106E+00 0.6637921E+00 0.4237451E+01 0.3737222E-01 0.1539753E+00 -0.1957980E+00 -0.4182267E-01
92 1.999216 1.549092 2.715560 0.1159889E+00 0.4486106E+00 0.6637921E+00 0.4237451E+01 0.3737222E-01 0.1539753E+00 -0.1957980E+00 -0.4182267E-01
96 3.023061 0.881577 -2.029729 0.1703022E+00 0.6591980E+00 0.1536236E+01 0.5469712E+01 0.5874204E-01 0.2601006E+00 -0.3554017E+00 -0.9530113E-01
98 3.023061 0.881577 2.029729 0.1703022E+00 0.6591980E+00 0.1536236E+01 0.5469712E+01 0.5874204E-01 0.2601006E+00 -0.3554017E+00 -0.9530113E-01
99 2.854680 1.737795 -0.883107 0.1296956E+00 0.5331769E+00 0.8969966E+00 0.4294877E+01 0.2151862E-01 0.1842765E+00 -0.2352589E+00 -0.5098231E-01
100 1.709889 -0.947092 -1.573915 0.4501838E-01 0.1799835E+00 0.8141752E-01 0.2181208E+01 0.2182089E-01 0.4635480E-01 -0.4771373E-01 -0.1358933E-02
101 1.709889 -0.947092 1.573915 0.4501838E-01 0.1799835E+00 0.8141752E-01 0.2181208E+01 0.2182089E-01 0.4635480E-01 -0.4771373E-01 -0.1358933E-02
102 3.258742 -2.280872 -2.215107 0.2170869E+00 0.7974232E+00 0.2504952E+01 0.6776107E+01 0.1748379E-01 0.3580465E+00 -0.5167373E+00 -0.1586908E+00
104 -2.819822 0.908704 -1.648890 0.1905005E+00 0.7605443E+00 0.2009503E+01 0.5714554E+01 0.2731513E-01 0.3078479E+00 -0.4255597E+00 -0.1177118E+00
105 -2.819822 0.908704 1.648890 0.1905005E+00 0.7605443E+00 0.2009503E+01 0.5714554E+01 0.2731513E-01 0.3078479E+00 -0.4255597E+00 -0.1177118E+00
107 -2.981657 -2.157781 -0.804612 0.1286506E+00 0.4799425E+00 0.8149600E+00 0.4707356E+01 0.5061125E-01 0.1741263E+00 -0.2282669E+00 -0.5414065E-01
118 -0.222902 -3.374466 1.601509 0.4031251E-02 0.1553036E-01 0.4354426E-03 0.4530695E+00 0.1863835E+00 0.2881573E-02 -0.1880557E-02 0.1001016E-02
119 -0.222902 -3.374466 -1.601509 0.4031251E-02 0.1553036E-01 0.4354426E-03 0.4530695E+00 0.1863835E+00 0.2881573E-02 -0.1880557E-02 0.1001016E-02
122 1.834350 2.353274 -1.555342 0.1331212E+00 0.5622638E+00 0.9688493E+00 0.4253554E+01 0.1486050E-01 0.1933614E+00 -0.2461569E+00 -0.5279550E-01
124 1.834350 2.353274 1.555342 0.1331212E+00 0.5622638E+00 0.9688493E+00 0.4253554E+01 0.1486050E-01 0.1933614E+00 -0.2461569E+00 -0.5279550E-01
127 3.043409 0.082694 -0.000000 0.5204163E-02 0.2043583E-01 0.6038568E-03 0.5269939E+00 0.1918820E+01 0.3854703E-02 -0.2600449E-02 0.1254254E-02
131 -3.239805 -2.185676 -2.295463 0.2167758E+00 0.8031093E+00 0.2514350E+01 0.6712072E+01 0.1882485E-01 0.3584569E+00 -0.5161364E+00 -0.1576795E+00
132 -3.239805 -2.185676 2.295463 0.2167758E+00 0.8031093E+00 0.2514350E+01 0.6712072E+01 0.1882485E-01 0.3584569E+00 -0.5161364E+00 -0.1576795E+00
134 1.442657 -3.054424 0.000000 0.8065102E-02 0.3320219E-01 0.1963798E-02 0.6731775E+00 0.3630990E+00 0.6464989E-02 -0.4629430E-02 0.1835559E-02
135 2.978512 -0.805632 -2.011910 0.7380476E-01 0.2972069E+00 0.2540050E+00 0.3010890E+01 0.8880857E-02 0.8682019E-01 -0.9933868E-01 -0.1251848E-01
136 2.978512 -0.805632 2.011910 0.7380476E-01 0.2972069E+00 0.2540050E+00 0.3010890E+01 0.8880857E-02 0.8682019E-01 -0.9933868E-01 -0.1251848E-01
139 -0.547567 -0.664264 -3.191743 0.1262588E+00 0.5320105E+00 0.8600442E+00 0.4115877E+01 0.2117248E-01 0.1799055E+00 -0.2268084E+00 -0.4690287E-01
140 -0.559024 -0.771958 -0.000000 0.1847144E+00 0.4897480E+00 0.1283602E+01 0.8429629E+01 0.2711848E-01 0.2536411E+00 -0.3848452E+00 -0.1312041E+00
141 -0.547567 -0.664264 3.191743 0.1262588E+00 0.5320105E+00 0.8600442E+00 0.4115877E+01 0.2117248E-01 0.1799055E+00 -0.2268084E+00 -0.4690287E-01
142 1.912704 -2.521422 -1.653882 0.2234580E+00 0.8519994E+00 0.2744210E+01 0.6655292E+01 0.1507369E-01 0.3782626E+00 -0.5435254E+00 -0.1652628E+00
144 1.912704 -2.521422 1.653882 0.2234580E+00 0.8519994E+00 0.2744210E+01 0.6655292E+01 0.1507369E-01 0.3782626E+00 -0.5435254E+00 -0.1652628E+00
145 2.791591 -1.688976 -0.868821 0.1299064E+00 0.5205938E+00 0.8832829E+00 0.4410609E+01 0.9006466E-02 0.1824379E+00 -0.2347274E+00 -0.5228949E-01
146 2.791591 -1.688976 0.868821 0.1299064E+00 0.5205938E+00 0.8832829E+00 0.4410609E+01 0.9006466E-02 0.1824379E+00 -0.2347274E+00 -0.5228949E-01
147 1.997290 -1.543675 -2.714524 0.1155816E+00 0.4359221E+00 0.6508607E+00 0.4335298E+01 0.3182314E-01 0.1513975E+00 -0.1938145E+00 -0.4241700E-01
148 1.997290 -1.543675 2.714524 0.1155816E+00 0.4359221E+00 0.6508607E+00 0.4335298E+01 0.3182314E-01 0.1513975E+00 -0.1938145E+00 -0.4241700E-01
149 -2.981657 -2.157781 0.804612 0.1286506E+00 0.4799425E+00 0.8149600E+00 0.4707356E+01 0.5061125E-01 0.1741263E+00 -0.2282669E+00 -0.5414065E-01
151 -1.790580 -1.664680 2.318118 0.1258774E+00 0.5159530E+00 0.8416663E+00 0.4222626E+01 0.1341355E-01 0.1767704E+00 -0.2245525E+00 -0.4778211E-01
153 -0.835461 3.568451 -0.715104 0.1543433E+00 0.5958314E+00 0.1239431E+01 0.5136132E+01 0.5893651E-01 0.2268164E+00 -0.3046750E+00 -0.7785859E-01
154 -0.835461 3.568451 0.715104 0.1543433E+00 0.5958314E+00 0.1239431E+01 0.5136132E+01 0.5893651E-01 0.2268164E+00 -0.3046750E+00 -0.7785859E-01
155 -1.755845 1.559763 0.848116 0.4502315E-01 0.1832903E+00 0.8236622E-01 0.2142234E+01 0.1117591E-01 0.4690883E-01 -0.4799508E-01 -0.1086252E-02
156 -1.755845 1.559763 -0.848116 0.4502315E-01 0.1832903E+00 0.8236622E-01 0.2142234E+01 0.1117591E-01 0.4690883E-01 -0.4799508E-01 -0.1086252E-02
157 -1.814675 1.570774 -2.351399 0.1323398E+00 0.5429309E+00 0.9404999E+00 0.4362004E+01 0.1133110E-01 0.1891663E+00 -0.2425998E+00 -0.5343355E-01
159 -0.060427 0.002142 -4.481645 0.2242076E+00 0.8274994E+00 0.2695769E+01 0.6890690E+01 0.9273184E-03 0.3755016E+00 -0.5441284E+00 -0.1686268E+00
160 0.423326 -0.096611 -0.657579 0.1788350E+00 0.4644808E+00 0.1187333E+01 0.8421697E+01 0.4840802E-02 0.2404016E+00 -0.3646831E+00 -0.1242814E+00
161 0.423326 -0.096611 0.657579 0.1788350E+00 0.4644808E+00 0.1187333E+01 0.8421697E+01 0.4840802E-02 0.2404016E+00 -0.3646831E+00 -0.1242814E+00
162 -3.203841 2.213665 -2.309464 0.2197242E+00 0.8060337E+00 0.2562625E+01 0.6840007E+01 0.7400586E-02 0.3640588E+00 -0.5266091E+00 -0.1625503E+00
163 -2.992344 2.080529 -0.808141 0.1271472E+00 0.4879878E+00 0.8082904E+00 0.4539926E+01 0.4918456E-01 0.1736408E+00 -0.2252847E+00 -0.5164387E-01
164 -2.992344 2.080529 0.808141 0.1271472E+00 0.4879878E+00 0.8082904E+00 0.4539926E+01 0.4918456E-01 0.1736408E+00 -0.2252847E+00 -0.5164387E-01
165 -3.203841 2.213665 2.309464 0.2197242E+00 0.8060337E+00 0.2562625E+01 0.6840007E+01 0.7400586E-02 0.3640588E+00 -0.5266091E+00 -0.1625503E+00
166 -0.540912 0.709256 -3.217644 0.1278106E+00 0.5269686E+00 0.8684291E+00 0.4240724E+01 0.1306917E-01 0.1809418E+00 -0.2301414E+00 -0.4919963E-01
167 -0.540912 0.709256 3.217644 0.1278106E+00 0.5269686E+00 0.8684291E+00 0.4240724E+01 0.1306917E-01 0.1809418E+00 -0.2301414E+00 -0.4919963E-01
168 -0.060427 0.002142 4.481645 0.2242076E+00 0.8274994E+00 0.2695769E+01 0.6890690E+01 0.9273184E-03 0.3755016E+00 -0.5441284E+00 -0.1686268E+00
169 -0.520129 0.590906 -0.000000 0.1782355E+00 0.4611322E+00 0.1169326E+01 0.8435511E+01 0.3336156E-02 0.2389339E+00 -0.3625848E+00 -0.1236509E+00
170 0.543820 3.240664 -0.672424 0.1221791E+00 0.5024141E+00 0.7894429E+00 0.4126163E+01 0.1519579E-01 0.1701125E+00 -0.2146214E+00 -0.4450893E-01
171 0.543820 3.240664 0.672424 0.1221791E+00 0.5024141E+00 0.7894429E+00 0.4126163E+01 0.1519579E-01 0.1701125E+00 -0.2146214E+00 -0.4450893E-01
172 3.258742 -2.280872 2.215107 0.2170869E+00 0.7974232E+00 0.2504952E+01 0.6776107E+01 0.1748379E-01 0.3580465E+00 -0.5167373E+00 -0.1586908E+00
173 -1.814675 1.570774 2.351399 0.1323398E+00 0.5429309E+00 0.9404999E+00 0.4362004E+01 0.1133110E-01 0.1891663E+00 -0.2425998E+00 -0.5343355E-01
174 0.845055 0.733434 -3.511050 0.1408022E+00 0.5470331E+00 0.1017890E+01 0.4800452E+01 0.6396807E-01 0.2005891E+00 -0.2644199E+00 -0.6383083E-01
175 0.845055 0.733434 3.511050 0.1408022E+00 0.5470331E+00 0.1017890E+01 0.4800452E+01 0.6396807E-01 0.2005891E+00 -0.2644199E+00 -0.6383083E-01
176 2.854680 1.737795 0.883107 0.1296956E+00 0.5331769E+00 0.8969966E+00 0.4294877E+01 0.2151862E-01 0.1842765E+00 -0.2352589E+00 -0.5098231E-01
177 3.203935 2.366635 -2.235518 0.2234276E+00 0.8010618E+00 0.2616201E+01 0.7076881E+01 0.8733410E-02 0.3697194E+00 -0.5391734E+00 -0.1694540E+00
178 3.203935 2.366635 2.235518 0.2234276E+00 0.8010618E+00 0.2616201E+01 0.7076881E+01 0.8733410E-02 0.3697194E+00 -0.5391734E+00 -0.1694540E+00
179 0.079322 4.546152 0.000000 0.2216343E+00 0.8022119E+00 0.2586252E+01 0.6972453E+01 0.5070549E-04 0.3667597E+00 -0.5329664E+00 -0.1662067E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
53 -0.584851 -0.833968 -1.508816 0.9775275E-02 0.3780633E-01 0.1258641E-02 0.8145736E+00 -0.1574934E+01 0.7584223E-02 -0.5716864E-02 0.1867359E-02
54 -0.584851 -0.833968 1.508816 0.9775275E-02 0.3780633E-01 0.1258641E-02 0.8145736E+00 -0.1574934E+01 0.7584223E-02 -0.5716864E-02 0.1867359E-02
58 -0.260319 -2.618239 -1.844443 0.2966915E-02 0.1180478E-01 0.1154548E-03 0.3575996E+00 -0.1426839E+01 0.2143354E-02 -0.1335514E-02 0.8078405E-03
59 -0.311446 -2.701269 -1.247610 0.2965156E-02 0.1189729E-01 0.1022602E-03 0.3544686E+00 -0.1280103E+01 0.2158599E-02 -0.1342875E-02 0.8157234E-03
60 -0.311446 -2.701269 1.247610 0.2965156E-02 0.1189729E-01 0.1022602E-03 0.3544686E+00 -0.1280103E+01 0.2158599E-02 -0.1342875E-02 0.8157234E-03
61 -0.260319 -2.618239 1.844443 0.2966915E-02 0.1180478E-01 0.1154548E-03 0.3575996E+00 -0.1426839E+01 0.2143354E-02 -0.1335514E-02 0.8078405E-03
70 0.193746 1.967230 -2.211221 0.5662345E-02 0.2352577E-01 0.6094260E-03 0.5269022E+00 -0.2441933E+01 0.4437452E-02 -0.2993462E-02 0.1443990E-02
71 -1.308781 2.351933 -0.739660 0.2466065E-01 0.9737023E-01 0.1328384E-01 0.1478636E+01 -0.4958757E+01 0.2222733E-01 -0.2011211E-01 0.2115223E-02
73 -1.308781 2.351933 0.739660 0.2466065E-01 0.9737023E-01 0.1328384E-01 0.1478636E+01 -0.4958757E+01 0.2222733E-01 -0.2011211E-01 0.2115223E-02
74 0.193746 1.967230 2.211221 0.5662345E-02 0.2352577E-01 0.6094260E-03 0.5269022E+00 -0.2441933E+01 0.4437452E-02 -0.2993462E-02 0.1443990E-02
77 -2.187645 1.776408 -0.000000 0.2659379E-01 0.1067525E+00 0.1682593E-01 0.1529450E+01 -0.1067717E+02 0.2459511E-01 -0.2250210E-01 0.2093015E-02
78 -0.193411 2.245733 -1.936124 0.5622283E-02 0.2339268E-01 0.5747140E-03 0.5236660E+00 -0.2118935E+01 0.4409194E-02 -0.2970219E-02 0.1438975E-02
79 -0.193411 2.245733 1.936124 0.5622283E-02 0.2339268E-01 0.5747140E-03 0.5236660E+00 -0.2118935E+01 0.4409194E-02 -0.2970219E-02 0.1438975E-02
82 -0.537049 0.758634 1.564934 0.8438351E-02 0.3262041E-01 0.8495392E-03 0.7388446E+00 -0.1444899E+01 0.6440960E-02 -0.4726818E-02 0.1714142E-02
83 1.683075 -0.767892 0.000000 0.8742917E-02 0.3530763E-01 0.9480371E-03 0.7241667E+00 -0.1394181E+01 0.6949963E-02 -0.5073020E-02 0.1876944E-02
84 -0.537049 0.758634 -1.564934 0.8438351E-02 0.3262041E-01 0.8495392E-03 0.7388446E+00 -0.1444899E+01 0.6440960E-02 -0.4726818E-02 0.1714142E-02
88 1.741657 0.743414 -0.000000 0.6373148E-02 0.2450558E-01 0.4539079E-03 0.6160342E+00 -0.1386535E+01 0.4713276E-02 -0.3300155E-02 0.1413120E-02
93 3.041655 0.079444 0.279958 0.5133777E-02 0.2089545E-01 0.4727293E-03 0.5038366E+00 -0.2295122E+01 0.3921237E-02 -0.2618612E-02 0.1302625E-02
95 2.039119 0.024348 2.867018 0.1151691E-01 0.5358476E-01 0.1658593E-02 0.7553219E+00 -0.1131997E+01 0.1061720E-01 -0.7838209E-02 0.2778991E-02
97 3.041655 0.079444 -0.279958 0.5133777E-02 0.2089545E-01 0.4727293E-03 0.5038366E+00 -0.2295122E+01 0.3921237E-02 -0.2618612E-02 0.1302625E-02
103 -3.034964 -0.439019 0.000000 0.5164871E-02 0.2078837E-01 0.3226614E-03 0.5115543E+00 -0.1341719E+01 0.3907828E-02 -0.2618563E-02 0.1289265E-02
108 -1.776832 0.021972 -2.429480 0.1104938E-01 0.5336939E-01 0.1948742E-02 0.7077572E+00 -0.1290001E+01 0.1046875E-01 -0.7595163E-02 0.2873592E-02
109 -1.733313 -0.083145 -0.748916 0.8770766E-02 0.3350464E-01 0.9867438E-03 0.7671921E+00 -0.1571951E+01 0.6655126E-02 -0.4934094E-02 0.1721033E-02
110 -1.733313 -0.083145 0.748916 0.8770766E-02 0.3350464E-01 0.9867438E-03 0.7671921E+00 -0.1571951E+01 0.6655126E-02 -0.4934094E-02 0.1721033E-02
111 -1.776832 0.021972 2.429480 0.1104938E-01 0.5336939E-01 0.1948742E-02 0.7077572E+00 -0.1290001E+01 0.1046875E-01 -0.7595163E-02 0.2873592E-02
114 0.517144 1.499386 0.824615 0.7673874E-02 0.3022709E-01 0.7216417E-03 0.6806251E+00 -0.1434623E+01 0.5895070E-02 -0.4233367E-02 0.1661703E-02
115 0.517144 1.499386 -0.824615 0.7673874E-02 0.3022709E-01 0.7216417E-03 0.6806251E+00 -0.1434623E+01 0.5895070E-02 -0.4233367E-02 0.1661703E-02
120 1.383724 -0.821910 -2.299337 0.2781363E-01 0.1111692E+00 0.1681409E-01 0.1582674E+01 -0.3786526E+01 0.2585922E-01 -0.2392614E-01 0.1933074E-02
121 1.383724 -0.821910 2.299337 0.2781363E-01 0.1111692E+00 0.1681409E-01 0.1582674E+01 -0.3786526E+01 0.2585922E-01 -0.2392614E-01 0.1933074E-02
123 1.807418 2.487478 0.000000 0.1206449E-01 0.5989145E-01 0.2391602E-02 0.7301796E+00 -0.1249441E+01 0.1180406E-01 -0.8635248E-02 0.3168808E-02
125 2.039119 0.024348 -2.867018 0.1151691E-01 0.5358476E-01 0.1658593E-02 0.7553219E+00 -0.1131997E+01 0.1061720E-01 -0.7838209E-02 0.2778991E-02
126 2.198644 -0.256879 -1.745125 0.2385621E-01 0.9268821E-01 0.1095295E-01 0.1469798E+01 -0.2900571E+01 0.2112441E-01 -0.1907677E-01 0.2047643E-02
128 2.198644 -0.256879 1.745125 0.2385621E-01 0.9268821E-01 0.1095295E-01 0.1469798E+01 -0.2900571E+01 0.2112441E-01 -0.1907677E-01 0.2047643E-02
137 1.407912 0.776632 -2.250993 0.2355854E-01 0.9042336E-01 0.1009257E-01 0.1475412E+01 -0.2648958E+01 0.2062938E-01 -0.1865292E-01 0.1976460E-02
138 1.407912 0.776632 2.250993 0.2355854E-01 0.9042336E-01 0.1009257E-01 0.1475412E+01 -0.2648958E+01 0.2062938E-01 -0.1865292E-01 0.1976460E-02
143 1.739097 -2.748104 0.000000 0.7455220E-02 0.3407622E-01 0.1096806E-02 0.5753462E+00 -0.1702836E+01 0.6496271E-02 -0.4473487E-02 0.2022784E-02
150 -2.232458 -1.847421 -0.000000 0.3102018E-01 0.1331014E+00 0.2696917E-01 0.1585518E+01 -0.2530565E+03 0.3097667E-01 -0.2867800E-01 0.2298672E-02
152 -2.002407 2.950758 0.000000 0.1201929E-01 0.5553324E-01 0.1838522E-02 0.7825735E+00 -0.1164781E+01 0.1106632E-01 -0.8249340E-02 0.2816985E-02
158 0.616616 -2.320906 0.000000 0.2958593E-02 0.1146907E-01 0.7606242E-04 0.3663479E+00 -0.1125567E+01 0.2086582E-02 -0.1305895E-02 0.7806865E-03

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 0.793836 -2.095813 -0.000000 0.2926848E-02 0.1149457E-01 0.6061073E-04 0.3590218E+00 -0.8518209E+00 0.2087711E-02 -0.1301781E-02 0.7859305E-03
62 -0.275643 -2.476753 -1.534513 0.2881319E-02 0.1156883E-01 0.8493368E-04 0.3475169E+00 -0.2619923E+00 0.2095654E-02 -0.1299100E-02 0.7965541E-03
65 -0.275643 -2.476753 1.534513 0.2881319E-02 0.1156883E-01 0.8493368E-04 0.3475169E+00 -0.2619923E+00 0.2095654E-02 -0.1299100E-02 0.7965541E-03
87 1.160351 1.471883 0.000000 0.4219108E-02 0.1654833E-01 0.1023341E-03 0.4587331E+00 -0.2864203E+00 0.3074358E-02 -0.2011633E-02 0.1062725E-02
94 2.333405 0.091713 0.000000 0.4086001E-02 0.1663772E-01 0.1195883E-03 0.4325307E+00 -0.3206110E+00 0.3072799E-02 -0.1986170E-02 0.1086630E-02
106 -2.384263 -0.155190 0.000000 0.4787515E-02 0.1935303E-01 0.1862448E-03 0.4842257E+00 -0.8315752E+00 0.3615973E-02 -0.2393688E-02 0.1222284E-02
112 -1.181766 0.010280 -1.571243 0.5215776E-02 0.2025400E-01 0.1499880E-03 0.5337041E+00 -0.3711876E+00 0.3826069E-02 -0.2588637E-02 0.1237432E-02
113 -1.181766 0.010280 1.571243 0.5215776E-02 0.2025400E-01 0.1499880E-03 0.5337041E+00 -0.3711876E+00 0.3826069E-02 -0.2588637E-02 0.1237432E-02
116 0.030195 1.577505 -1.605157 0.4525729E-02 0.1848361E-01 0.1479239E-03 0.4616442E+00 -0.3413656E+00 0.3436137E-02 -0.2251372E-02 0.1184765E-02
117 0.030195 1.577505 1.605157 0.4525729E-02 0.1848361E-01 0.1479239E-03 0.4616442E+00 -0.3413656E+00 0.3436137E-02 -0.2251372E-02 0.1184765E-02
129 1.941005 0.017245 -2.716114 0.1144662E-01 0.5269034E-01 0.1228504E-02 0.7603453E+00 -0.7943009E+00 0.1045101E-01 -0.7729432E-02 0.2721576E-02
130 1.941005 0.017245 2.716114 0.1144662E-01 0.5269034E-01 0.1228504E-02 0.7603453E+00 -0.7943009E+00 0.1045101E-01 -0.7729432E-02 0.2721576E-02
133 -1.870821 2.734815 0.000000 0.1182355E-01 0.5359938E-01 0.1186752E-02 0.7889204E+00 -0.6972317E+00 0.1069513E-01 -0.7990419E-02 0.2704713E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 86 1 13 2.364006 2.365689 27
2 167 1 24 1.954778 1.955468 23
3 141 1 26 1.956522 1.957082 23
4 175 1 33 1.926296 1.926967 23
5 85 1 39 1.933243 1.933953 26
6 168 1 41 1.742160 1.742184 21
7 161 2 13 1.716785 1.716819 20
8 140 2 14 1.700957 1.700990 21
9 160 2 15 1.716785 1.716819 20
10 169 2 16 1.717828 1.717838 20
11 80 3 15 2.364006 2.365694 30
12 139 3 23 1.956522 1.957095 24
13 166 3 25 1.954778 1.955470 23
14 81 3 34 1.933243 1.933957 26
15 174 3 40 1.926296 1.926969 23
16 159 3 43 1.742160 1.742184 21
17 72 4 16 2.449789 2.451666 33
18 171 4 22 1.973315 1.973949 23
19 170 4 27 1.973315 1.973949 23
20 154 4 35 1.890575 1.891141 24
21 153 4 38 1.890575 1.891138 23
22 179 4 44 1.747167 1.747180 20
23 101 5 13 2.394278 2.396249 27
24 146 5 18 1.949544 1.950155 23
25 144 5 28 1.744197 1.744273 22
26 136 5 29 2.191949 2.192608 25
27 148 5 39 2.008785 2.009441 23
28 172 5 45 1.755365 1.755400 23
29 89 6 15 2.510932 2.512494 29
30 99 6 20 1.948196 1.948782 25
31 122 6 27 1.937706 1.938425 28
32 96 6 31 1.852076 1.852638 22
33 91 6 40 2.004611 2.005282 27
34 177 6 46 1.744205 1.744215 20
35 156 7 16 2.394916 2.396605 27
36 104 7 19 1.800687 1.801069 23
37 157 7 25 1.941100 1.941603 23
38 163 7 32 1.969293 1.969978 23
39 68 7 38 2.080616 2.081350 26
40 162 7 47 1.750430 1.750444 21
41 52 8 14 2.325102 2.327530 27
42 64 8 17 2.284982 2.285445 27
43 151 8 26 1.958647 1.959226 23
44 149 8 30 1.965334 1.966106 23
45 57 8 37 1.748586 1.748609 23
46 132 8 48 1.755864 1.755901 23
47 67 9 14 2.325102 2.327530 27
48 63 9 19 2.284982 2.285445 27
49 66 9 23 1.958647 1.959235 25
50 107 9 30 1.965334 1.966107 23
51 56 9 36 1.748586 1.748611 23
52 131 9 49 1.755864 1.755902 23
53 155 10 16 2.394916 2.396606 27
54 105 10 17 1.800687 1.801070 22
55 173 10 24 1.941100 1.941602 23
56 164 10 32 1.969293 1.969977 23
57 76 10 35 2.080616 2.081350 28
58 165 10 50 1.750430 1.750454 23
59 90 11 13 2.510932 2.512493 29
60 176 11 20 1.948196 1.948781 23
61 124 11 22 1.937706 1.938424 29
62 98 11 29 1.852076 1.852638 22
63 92 11 33 2.004611 2.005227 23
64 178 11 51 1.744205 1.744215 20
65 100 12 15 2.394278 2.396250 27
66 145 12 18 1.949544 1.950156 23
67 142 12 21 1.744197 1.744271 22
68 135 12 31 2.191949 2.192653 29
69 147 12 34 2.008785 2.009439 23
70 102 12 42 1.755365 1.755400 23
71 127 18 20 3.279089 3.281381 35
72 134 21 28 2.969114 2.976166 33
73 119 21 36 3.298303 3.301156 35
74 75 22 24 3.225360 3.228146 35
75 69 25 27 3.225360 3.228146 35
76 118 28 37 3.298303 3.301156 35

Timing

Factor
Cpu 22357.00
System 1061.09
Elapsed 23917.59


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