GENERAL INFO

Title: /VMo V01Mo12O40-1H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116143
Program: ADF 2019
Author: Buils, Jordi
Formula: HMo12O40V
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( PBEc PBEx )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM
Temperature 298.150000 K
Pressure 1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: -2
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 0.32
System 0.02
Elapsed 0.37

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 0.61
System 0.05
Elapsed 0.70

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 -344.0737 eV
Kinetic Energy 415.4681 eV
Coulomb (Steric+OrbInt) Energy -189.0341 eV
XC Energy -323.6119 eV
Solvation -4.9434 eV
Total Bonding Energy -446.1950 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000096452
Orthogonalized Fragments: 0.00049621128498
SCF: 0.00018091535188

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
-6.83569395 5.35156193 0.02241891 8.68138408

Quadrupole moment

XX YY ZZ XY XZ YZ
17.52653149 -28.34713836 -0.72691336 0.82578755 -0.82399688 -18.35231904

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.960345 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.442 40.750 231.618 320.809
Internal Energy (kcal.mol-1): 0.889 0.889 129.877 131.654
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 226.921 232.883
G (kJ.mol-1 // kcal.mol-1) -42898.1 // -10252.9

QTAIM

Geometry in the CP search

Atom x y z
Mo 0.072030 -2.454263 2.626390
Mo 0.021919 -2.561719 -2.568200
Mo 0.247023 2.446219 -2.719922
Mo -0.226950 2.581457 2.594901
Mo 2.560014 -2.624001 0.234365
Mo 2.498149 2.598205 -0.099448
Mo -2.452758 2.529356 -0.028969
Mo -2.486970 -2.614024 -0.161664
Mo -2.520912 -0.233087 -2.652202
Mo -2.677401 0.150948 2.444760
Mo 2.548260 -0.027519 2.524101
Mo 2.693656 0.053858 -2.485088
O 0.960294 -0.951066 0.970763
O -0.950623 -0.986539 -1.032179
O 1.000527 0.965406 -1.029495
O -1.040719 1.053958 0.879321
O -3.014363 -1.111538 1.100819
O 3.008815 -1.229070 -1.163065
O -2.999661 1.182666 -1.110338
O 3.042392 1.122079 1.075976
O 1.160145 -1.139216 -3.035589
O 1.166440 1.160334 2.956021
O -1.146925 1.163434 -2.953651
O -1.175954 -1.103907 2.969189
O -1.119110 3.049327 -1.120327
O -1.165010 -2.981035 1.126000
O 1.171376 2.984847 1.153047
O 1.156770 -3.043500 -1.170561
O 3.428029 -1.551483 1.513276
O -3.422144 -1.471411 -1.538623
O 3.443425 1.508686 -1.563135
O -3.416871 1.628181 1.525707
O 1.543989 -1.520936 3.403278
O 1.588151 1.471133 -3.533999
O -1.512338 1.494699 3.429950
O -1.520551 -1.527269 -3.515870
O -1.538972 -3.406677 -1.602026
O -1.490374 3.464866 1.534625
O 1.458288 -3.442836 1.521256
O 1.523432 3.393758 -1.586814
O -0.273364 -3.652320 3.801371
O 0.309395 -3.743788 -3.776181
O -0.153015 3.665926 -3.855581
O 0.157700 3.741926 3.794633
O 3.722960 -3.834016 -0.105957
O 3.704171 3.779025 0.193267
O -3.725888 3.883765 -0.283355
O -3.714823 -3.764977 0.159442
O -3.733352 0.201211 -3.783395
O -3.853178 -0.182660 3.644274
O 3.751581 0.278163 3.705138
O 3.865159 -0.292323 -3.686341
V -0.005058 0.016404 -0.037508
H -4.616689 3.795302 0.123963

Total CPs

Type CP Number
3,-3 54
3,-1 83
3,+1 40
3,+3 10

CP type: (3,-3) Atom

CP # x y z rho
1 0.072030 -2.454263 2.626390 0.1240647E+06
2 0.021919 -2.561719 -2.568200 0.1240647E+06
3 0.247023 2.446219 -2.719922 0.1240647E+06
4 -0.226950 2.581457 2.594901 0.1240648E+06
5 2.560014 -2.624001 0.234365 0.1240648E+06
6 2.498149 2.598205 -0.099448 0.1240647E+06
7 -2.452758 2.529356 -0.028969 0.1240648E+06
8 -2.486970 -2.614024 -0.161664 0.1240647E+06
9 -2.520912 -0.233087 -2.652202 0.1240648E+06
10 -2.677401 0.150948 2.444760 0.1240647E+06
11 2.548260 -0.027519 2.524101 0.1240647E+06
12 2.693656 0.053858 -2.485088 0.1240647E+06
13 0.960294 -0.951066 0.970763 0.3191200E+03
14 -0.950623 -0.986539 -1.032179 0.3191097E+03
15 1.000527 0.965406 -1.029495 0.3191062E+03
16 -1.040719 1.053958 0.879321 0.3190524E+03
17 -3.014363 -1.111538 1.100819 0.3190502E+03
18 3.008815 -1.229070 -1.163065 0.3190412E+03
19 -2.999661 1.182666 -1.110338 0.3191817E+03
20 3.042392 1.122079 1.075976 0.3190289E+03
21 1.160145 -1.139216 -3.035589 0.3190464E+03
22 1.166440 1.160334 2.956021 0.3190505E+03
23 -1.146925 1.163434 -2.953651 0.3189952E+03
24 -1.175954 -1.103907 2.969189 0.3190552E+03
25 -1.119110 3.049327 -1.120327 0.3192387E+03
26 -1.165010 -2.981035 1.126000 0.3190451E+03
27 1.171376 2.984847 1.153047 0.3190637E+03
28 1.156770 -3.043500 -1.170561 0.3190553E+03
29 3.428029 -1.551483 1.513276 0.3191545E+03
30 -3.422144 -1.471411 -1.538623 0.3191463E+03
31 3.443425 1.508686 -1.563135 0.3191616E+03
32 -3.416871 1.628181 1.525707 0.3191644E+03
33 1.543989 -1.520936 3.403278 0.3191395E+03
34 1.588151 1.471133 -3.533999 0.3191847E+03
35 -1.512338 1.494699 3.429950 0.3191440E+03
36 -1.520551 -1.527269 -3.515870 0.3191836E+03
37 -1.538972 -3.406677 -1.602026 0.3191434E+03
38 -1.490374 3.464866 1.534625 0.3191850E+03
39 1.458288 -3.442836 1.521256 0.3191528E+03
40 1.523432 3.393758 -1.586814 0.3191313E+03
41 -0.273364 -3.652320 3.801371 0.3195662E+03
42 0.309395 -3.743788 -3.776181 0.3195614E+03
43 -0.153015 3.665926 -3.855581 0.3195735E+03
44 0.157700 3.741926 3.794633 0.3195686E+03
45 3.722960 -3.834016 -0.105957 0.3195716E+03
46 3.704171 3.779025 0.193267 0.3195687E+03
47 -3.725888 3.883765 -0.283355 0.3188041E+03
48 -3.714823 -3.764977 0.159442 0.3195665E+03
49 -3.733352 0.201211 -3.783395 0.3195693E+03
50 -3.853178 -0.182660 3.644274 0.3195699E+03
51 3.751581 0.278163 3.705138 0.3195649E+03
52 3.865159 -0.292323 -3.686341 0.3195664E+03
53 -0.005058 0.016404 -0.037508 0.1070767E+05
54 -4.616689 3.795302 0.123963 0.4462443E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -1.827690 0.609621 1.633607 0.4061458E-01 0.1674541E+00 0.6440431E-01 0.1974789E+01 0.2998232E-01 0.4168762E-01 -0.4151171E-01 0.1759059E-03
56 -0.472987 -1.742567 -1.769445 0.4352589E-01 0.1789663E+00 0.7630542E-01 0.2073742E+01 0.2052851E-01 0.4529146E-01 -0.4584135E-01 -0.5498917E-03
60 -3.306688 -0.026914 3.087244 0.2427467E+00 0.8644404E+00 0.3120124E+01 0.7530095E+01 0.2857488E-02 0.4152950E+00 -0.6144799E+00 -0.1991849E+00
63 -2.748960 -1.819276 0.498159 0.1048882E+00 0.4352604E+00 0.5706897E+00 0.3693249E+01 0.1431931E-01 0.1395236E+00 -0.1702321E+00 -0.3070851E-01
70 -2.980015 -0.886809 -2.048275 0.1529408E+00 0.5860849E+00 0.1210459E+01 0.5142704E+01 0.6309793E-01 0.2232667E+00 -0.3000122E+00 -0.7674546E-01
71 -0.894683 3.034644 2.020712 0.1617771E+00 0.6239799E+00 0.1378134E+01 0.5304415E+01 0.7679911E-01 0.2419070E+00 -0.3278191E+00 -0.8591204E-01
73 -0.489849 1.765211 -2.825114 0.1419001E+00 0.5943759E+00 0.1106932E+01 0.4475656E+01 0.1877983E-01 0.2099052E+00 -0.2712165E+00 -0.6131125E-01
76 -0.639335 1.788896 1.704806 0.4058635E-01 0.1691511E+00 0.6487806E-01 0.1952712E+01 0.2173399E-01 0.4195449E-01 -0.4162121E-01 0.3332807E-03
78 -2.914267 0.130047 0.081735 0.5989511E-02 0.2448741E-01 0.8357351E-03 0.5558904E+00 0.2629910E+01 0.4648415E-02 -0.3174978E-02 0.1473438E-02
80 -0.464954 2.743039 -1.882573 0.7166593E-01 0.2883251E+00 0.2388777E+00 0.2955188E+01 0.2616211E-01 0.8355649E-01 -0.9503169E-01 -0.1147520E-01
85 0.033662 0.024973 -2.890795 0.5445638E-02 0.2169249E-01 0.6464398E-03 0.5354493E+00 0.2180783E+01 0.4099384E-02 -0.2775644E-02 0.1323740E-02
90 0.851665 -1.949827 3.016995 0.1472977E+00 0.5693489E+00 0.1122441E+01 0.4972345E+01 0.6299457E-01 0.2128498E+00 -0.2833623E+00 -0.7051255E-01
91 0.626588 -1.804449 -2.797675 0.1534135E+00 0.6335797E+00 0.1294422E+01 0.4781723E+01 0.1862886E-01 0.2318301E+00 -0.3052652E+00 -0.7343514E-01
94 0.522570 -1.673225 1.764294 0.4335050E-01 0.1797833E+00 0.7605748E-01 0.2050473E+01 0.2305181E-01 0.4532391E-01 -0.4570200E-01 -0.3780951E-03
95 1.719350 1.748308 -0.570147 0.4382140E-01 0.1810458E+00 0.7745219E-01 0.2073170E+01 0.1990342E-01 0.4581343E-01 -0.4636539E-01 -0.5519671E-03
96 1.812990 0.518075 -1.729270 0.4282157E-01 0.1774071E+00 0.7377316E-01 0.2035853E+01 0.4098125E-01 0.4461680E-01 -0.4488183E-01 -0.2650271E-03
100 1.812053 0.602057 2.736166 0.1558114E+00 0.6553668E+00 0.1363705E+01 0.4743812E+01 0.2638767E-01 0.2387668E+00 -0.3136920E+00 -0.7492513E-01
104 2.778667 -1.887458 -0.499785 0.1062224E+00 0.4457743E+00 0.5942937E+00 0.3682914E+01 0.1255423E-01 0.1427019E+00 -0.1739602E+00 -0.3125832E-01
106 2.928060 -0.011560 -0.078465 0.5467093E-02 0.2180763E-01 0.6730650E-03 0.5361241E+00 0.2103325E+01 0.4121756E-02 -0.2791603E-02 0.1330153E-02
107 2.842630 -0.626882 -1.782125 0.1570004E+00 0.6567156E+00 0.1379150E+01 0.4794430E+01 0.2790555E-01 0.2406433E+00 -0.3171077E+00 -0.7646441E-01
108 1.974305 2.995179 -0.887882 0.1333396E+00 0.5151495E+00 0.9034891E+00 0.4655271E+01 0.5267918E-01 0.1857816E+00 -0.2427758E+00 -0.5699422E-01
109 0.624805 1.676428 -1.837385 0.4721571E-01 0.1976315E+00 0.9398609E-01 0.2150640E+01 0.1900759E-01 0.5064835E-01 -0.5188882E-01 -0.1240468E-02
111 -3.147866 3.225706 -0.138739 0.1586871E+00 0.6061223E+00 0.1333315E+01 0.5287972E+01 0.1320746E+00 0.2345686E+00 -0.3176067E+00 -0.8303804E-01
112 -1.688065 -1.766880 -0.602330 0.4382805E-01 0.1825806E+00 0.7816262E-01 0.2056264E+01 0.2026705E-01 0.4607317E-01 -0.4650120E-01 -0.4280288E-03
113 -1.979203 -0.919762 -3.094751 0.1704341E+00 0.6528857E+00 0.1533787E+01 0.5529725E+01 0.7278088E-01 0.2592425E+00 -0.3552637E+00 -0.9602112E-01
116 -1.703889 -0.610669 -1.806835 0.4618805E-01 0.1942694E+00 0.8963268E-01 0.2109073E+01 0.1445664E-01 0.4945024E-01 -0.5033313E-01 -0.8828937E-03
117 -1.882553 -0.504459 2.706253 0.1064999E+00 0.4423188E+00 0.5916255E+00 0.3727859E+01 0.1779691E-01 0.1424241E+00 -0.1742684E+00 -0.3184435E-01
118 -0.907942 1.993878 3.018566 0.1579819E+00 0.6112305E+00 0.1308759E+01 0.5204996E+01 0.6766410E-01 0.2344323E+00 -0.3160569E+00 -0.8162463E-01
121 -0.013448 2.926111 0.043610 0.5451480E-02 0.2238811E-01 0.6956270E-03 0.5197405E+00 0.2217957E+01 0.4216184E-02 -0.2835342E-02 0.1380842E-02
122 0.624248 -2.800572 -1.823349 0.1596595E+00 0.6656939E+00 0.1428422E+01 0.4864035E+01 0.2475143E-01 0.2458639E+00 -0.3253044E+00 -0.7944044E-01
124 -0.073424 -2.904645 -0.098309 0.5280050E-02 0.2112572E-01 0.6038576E-03 0.5222340E+00 0.4147375E+01 0.3980643E-02 -0.2679857E-02 0.1300786E-02
125 -0.111984 -3.096024 3.255076 0.2422383E+00 0.8663470E+00 0.3112778E+01 0.7487313E+01 0.3057261E-02 0.4146666E+00 -0.6127465E+00 -0.1980799E+00
127 -0.574147 -2.716656 1.831504 0.1096191E+00 0.4535467E+00 0.6273914E+00 0.3814767E+01 0.1234203E-01 0.1476818E+00 -0.1819768E+00 -0.3429508E-01
130 0.509810 0.502472 -0.547820 0.1972618E+00 0.8102458E+00 0.2692248E+01 0.5685057E+01 0.1515050E-02 0.3269699E+00 -0.4513783E+00 -0.1244084E+00
133 2.988798 -0.829097 1.980357 0.1089099E+00 0.4259539E+00 0.5862943E+00 0.4018178E+01 0.2261140E-01 0.1423073E+00 -0.1781261E+00 -0.3581879E-01
136 -2.835588 -0.521825 1.731640 0.1553178E+00 0.6444417E+00 0.1333084E+01 0.4798790E+01 0.3261369E-01 0.2362628E+00 -0.3114152E+00 -0.7515237E-01
137 -3.169927 -0.000630 -3.256986 0.2415098E+00 0.8717211E+00 0.3110174E+01 0.7403896E+01 0.3333358E-02 0.4142090E+00 -0.6104878E+00 -0.1962788E+00
138 -2.050995 0.855587 2.941773 0.1080729E+00 0.4168841E+00 0.5675444E+00 0.4053151E+01 0.1822302E-01 0.1398846E+00 -0.1755482E+00 -0.3566359E-01
139 -1.717414 1.764920 0.430025 0.6558559E-01 0.2580696E+00 0.1856847E+00 0.2848112E+01 0.1608870E-02 0.7363706E-01 -0.8275672E-01 -0.9119659E-02
140 -1.737176 2.787886 -0.610209 0.1890279E+00 0.7735271E+00 0.2008266E+01 0.5546439E+01 0.1983026E-01 0.3076846E+00 -0.4219873E+00 -0.1143028E+00
141 -0.021251 3.202673 3.236974 0.2424360E+00 0.8644024E+00 0.3111540E+01 0.7514366E+01 0.5166877E-03 0.4147102E+00 -0.6133199E+00 -0.1986096E+00
142 0.174239 -3.194546 -3.215367 0.2416292E+00 0.8632523E+00 0.3092509E+01 0.7482689E+01 0.1112100E-02 0.4130191E+00 -0.6102251E+00 -0.1972060E+00
143 0.799335 -2.953551 2.031164 0.1088478E+00 0.4232152E+00 0.5818555E+00 0.4040338E+01 0.2170410E-01 0.1417830E+00 -0.1777623E+00 -0.3597925E-01
145 1.791613 2.785348 0.565568 0.1585327E+00 0.6695137E+00 0.1415322E+01 0.4779531E+01 0.3184595E-01 0.2449173E+00 -0.3224563E+00 -0.7753891E-01
146 3.182477 -3.271700 0.052411 0.2427033E+00 0.8662795E+00 0.3119940E+01 0.7511865E+01 0.8314256E-03 0.4155206E+00 -0.6144712E+00 -0.1989507E+00
147 1.728804 -1.754897 0.606933 0.4102178E-01 0.1708547E+00 0.6687530E-01 0.1967933E+01 0.4666419E-02 0.4248539E-01 -0.4225711E-01 0.2282804E-03
148 -1.794506 0.502126 -2.792912 0.1181455E+00 0.4950465E+00 0.7470761E+00 0.3959700E+01 0.1411161E-01 0.1641842E+00 -0.2046068E+00 -0.4042261E-01
149 -2.753489 0.506692 -1.844179 0.7888314E-01 0.3219181E+00 0.3008149E+00 0.3105810E+01 0.1075043E-01 0.9531202E-01 -0.1101445E+00 -0.1483250E-01
150 -3.052766 0.933892 1.950239 0.1538907E+00 0.5961337E+00 0.1236584E+01 0.5108459E+01 0.7818304E-01 0.2262441E+00 -0.3034548E+00 -0.7721071E-01
151 -2.726242 1.806950 -0.605234 0.1837266E+00 0.7507635E+00 0.1894951E+01 0.5450005E+01 0.1745097E-01 0.2956133E+00 -0.4035357E+00 -0.1079224E+00
152 -1.935762 2.996715 0.796064 0.1022137E+00 0.3911898E+00 0.4963716E+00 0.3936170E+01 0.2098674E-01 0.1293562E+00 -0.1609149E+00 -0.3155875E-01
154 2.008150 -0.814305 2.965572 0.1166264E+00 0.4520819E+00 0.6750591E+00 0.4243499E+01 0.3474283E-01 0.1552807E+00 -0.1975409E+00 -0.4226023E-01
156 1.881308 -0.571089 -2.757997 0.1085869E+00 0.4442971E+00 0.6052767E+00 0.3833263E+01 0.1281299E-01 0.1450123E+00 -0.1789504E+00 -0.3393806E-01
157 1.723010 -0.496086 1.715254 0.4347845E-01 0.1792982E+00 0.7624312E-01 0.2066145E+01 0.1467157E-01 0.4531870E-01 -0.4581285E-01 -0.4941535E-03
158 2.098379 0.793616 -3.015342 0.9569637E-01 0.3727770E+00 0.4383526E+00 0.3701034E+01 0.1374200E-01 0.1196154E+00 -0.1460365E+00 -0.2642110E-01
159 3.320360 -0.130491 -3.128857 0.2422706E+00 0.8646315E+00 0.3107529E+01 0.7503837E+01 0.8226527E-03 0.4144408E+00 -0.6127237E+00 -0.1982829E+00
160 -2.937147 2.042159 0.791741 0.1076522E+00 0.4193430E+00 0.5676540E+00 0.4003272E+01 0.3468326E-01 0.1398382E+00 -0.1748406E+00 -0.3500242E-01
162 2.767323 1.814922 0.520068 0.1246607E+00 0.5109134E+00 0.8212900E+00 0.4195804E+01 0.6074354E-02 0.1744728E+00 -0.2212172E+00 -0.4674441E-01
163 0.061093 -0.037799 2.854206 0.5381238E-02 0.2152824E-01 0.6291652E-03 0.5289423E+00 0.3662281E+01 0.4062507E-02 -0.2742953E-02 0.1319553E-02
164 -0.800257 -2.984206 -2.049068 0.1117143E+00 0.4331118E+00 0.6138227E+00 0.4122820E+01 0.3110329E-01 0.1465871E+00 -0.1848962E+00 -0.3830911E-01
165 0.490077 -0.479880 0.479821 0.1991815E+00 0.8138099E+00 0.2722163E+01 0.5752260E+01 0.3809668E-02 0.3306869E+00 -0.4579214E+00 -0.1272344E+00
166 2.974673 2.011011 -0.864225 0.1027824E+00 0.3970852E+00 0.5096629E+00 0.3913756E+01 0.1691681E-01 0.1309348E+00 -0.1625983E+00 -0.3166351E-01
167 0.915327 2.929311 -2.105236 0.1324611E+00 0.5074060E+00 0.8852838E+00 0.4674534E+01 0.4151967E-01 0.1833963E+00 -0.2399411E+00 -0.5654479E-01
168 0.505906 2.775892 1.835005 0.1006229E+00 0.4158306E+00 0.5193508E+00 0.3607375E+01 0.1648183E-01 0.1318075E+00 -0.1596573E+00 -0.2784982E-01
169 1.963819 -3.039076 0.914789 0.1570302E+00 0.6097022E+00 0.1296728E+01 0.5165759E+01 0.6723058E-01 0.2328493E+00 -0.3132731E+00 -0.8042378E-01
170 -1.785032 -2.787670 0.523950 0.1524073E+00 0.6348742E+00 0.1285896E+01 0.4719925E+01 0.2821696E-01 0.2306690E+00 -0.3026194E+00 -0.7195043E-01
171 -0.536082 0.548735 0.426394 0.1831761E+00 0.7579737E+00 0.2298896E+01 0.5371230E+01 0.2591860E-01 0.2959644E+00 -0.4024354E+00 -0.1064710E+00
172 0.504285 1.830663 2.767539 0.1069129E+00 0.4468871E+00 0.6001807E+00 0.3713630E+01 0.1773362E-01 0.1436301E+00 -0.1755384E+00 -0.3190829E-01
173 3.002592 -2.042574 0.909791 0.1572172E+00 0.6106850E+00 0.1301235E+01 0.5167682E+01 0.6414880E-01 0.2332736E+00 -0.3138759E+00 -0.8060233E-01
174 0.033076 3.099498 -3.326842 0.2416334E+00 0.8740938E+00 0.3119947E+01 0.7390094E+01 0.4527151E-02 0.4148338E+00 -0.6111441E+00 -0.1963103E+00
175 1.819205 -2.825925 -0.504071 0.1051887E+00 0.4377734E+00 0.5768026E+00 0.3689600E+01 0.1351590E-01 0.1402626E+00 -0.1710818E+00 -0.3081925E-01
176 -2.957635 -1.999239 -0.884357 0.1121048E+00 0.4321498E+00 0.6156168E+00 0.4156099E+01 0.2672376E-01 0.1468607E+00 -0.1856839E+00 -0.3882324E-01
177 -0.788265 -2.008200 -3.042175 0.9492083E-01 0.3702191E+00 0.4309565E+00 0.3676407E+01 0.1541224E-01 0.1184147E+00 -0.1442746E+00 -0.2585991E-01
178 0.961061 1.920329 -3.134734 0.1714168E+00 0.6548958E+00 0.1549035E+01 0.5565832E+01 0.7711715E-01 0.2610260E+00 -0.3583280E+00 -0.9730202E-01
179 2.790832 0.581935 1.754590 0.1409017E+00 0.5840511E+00 0.1081800E+01 0.4501485E+01 0.1407364E-01 0.2068876E+00 -0.2677624E+00 -0.6087479E-01
180 3.070296 0.827686 -1.987261 0.1586556E+00 0.6120174E+00 0.1315876E+01 0.5235300E+01 0.7223068E-01 0.2355069E+00 -0.3180094E+00 -0.8250251E-01
181 -0.593385 -1.737629 2.787857 0.1566343E+00 0.6543424E+00 0.1369119E+01 0.4793135E+01 0.3229712E-01 0.2397384E+00 -0.3158912E+00 -0.7615278E-01
182 -0.489884 -0.497445 -0.548706 0.1982522E+00 0.8146543E+00 0.2722921E+01 0.5701682E+01 0.1375584E-02 0.3293132E+00 -0.4549628E+00 -0.1256496E+00
183 3.144287 3.230195 0.055982 0.2424225E+00 0.8661944E+00 0.3116272E+01 0.7498125E+01 0.3082865E-02 0.4149838E+00 -0.6134190E+00 -0.1984352E+00
184 -4.418766 3.811285 0.035404 0.3271805E+00 -0.1775852E+01 0.6260388E+01 -0.6028167E+01 0.1889497E-02 0.1500718E+00 -0.7441068E+00 -0.5940349E+00
185 -3.144673 -3.229824 0.009358 0.2421948E+00 0.8665150E+00 0.3112504E+01 0.7483622E+01 0.3102489E-02 0.4146138E+00 -0.6125988E+00 -0.1979850E+00
186 3.192652 0.134804 3.156458 0.2421079E+00 0.8651731E+00 0.3106920E+01 0.7490745E+01 0.1827753E-02 0.4142284E+00 -0.6121636E+00 -0.1979352E+00
187 -1.973965 -3.013963 -0.924579 0.1512969E+00 0.5833808E+00 0.1188087E+01 0.5074317E+01 0.6390126E-01 0.2205743E+00 -0.2953033E+00 -0.7472906E-01

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
57 -1.421176 1.145439 2.121252 0.2515266E-01 0.9591155E-01 0.1248267E-01 0.1551370E+01 -0.3771801E+01 0.2218502E-01 -0.2039216E-01 0.1792865E-02
58 -0.568116 -0.411108 1.622331 0.8036102E-02 0.2855072E-01 0.6395777E-03 0.7781654E+00 -0.1429736E+01 0.5684169E-02 -0.4230658E-02 0.1453511E-02
59 -2.891373 0.228506 0.181760 0.5977236E-02 0.2508131E-01 0.7242127E-03 0.5408751E+00 -0.3476045E+01 0.4745462E-02 -0.3220597E-02 0.1524865E-02
61 -2.960462 -0.222567 -0.281332 0.5577818E-02 0.2350491E-01 0.4995598E-03 0.5143141E+00 -0.1604733E+01 0.4421190E-02 -0.2966151E-02 0.1455038E-02
64 -1.102476 2.210481 1.373025 0.2950862E-01 0.1173967E+00 0.1838491E-01 0.1654013E+01 -0.3462369E+01 0.2765677E-01 -0.2596436E-01 0.1692407E-02
65 -1.759587 -1.709478 1.705176 0.1160983E-01 0.5794652E-01 0.2235497E-02 0.7078846E+00 -0.1243730E+01 0.1136690E-01 -0.8247164E-02 0.3119733E-02
66 -2.153250 -1.399792 -1.132206 0.2757835E-01 0.1075709E+00 0.1537844E-01 0.1612619E+01 -0.3390753E+01 0.2515645E-01 -0.2342016E-01 0.1736287E-02
67 -1.682564 0.448415 -0.608866 0.8747902E-02 0.3298418E-01 0.8612502E-03 0.7759148E+00 -0.1439228E+01 0.6563734E-02 -0.4881424E-02 0.1682310E-02
68 1.693222 -0.529809 -0.513472 0.8080295E-02 0.2946220E-01 0.6853232E-03 0.7610151E+00 -0.1436591E+01 0.5844583E-02 -0.4323615E-02 0.1520968E-02
69 0.192742 -2.925629 0.177673 0.5151942E-02 0.2118180E-01 0.4587072E-03 0.4999600E+00 -0.1985696E+01 0.3971552E-02 -0.2647654E-02 0.1323898E-02
72 -0.194539 0.218546 2.890646 0.5266227E-02 0.2154615E-01 0.4889508E-03 0.5098114E+00 -0.2118411E+01 0.4048711E-02 -0.2710885E-02 0.1337826E-02
74 -0.430657 1.714215 -0.604441 0.8623025E-02 0.3240859E-01 0.8299747E-03 0.7709965E+00 -0.1437296E+01 0.6442554E-02 -0.4782959E-02 0.1659595E-02
75 0.490666 1.688172 0.458932 0.8359434E-02 0.2977953E-01 0.7076947E-03 0.7967525E+00 -0.1448579E+01 0.5951877E-02 -0.4458871E-02 0.1493006E-02
77 0.424890 0.586777 1.619727 0.8013310E-02 0.2847238E-01 0.6390489E-03 0.7766213E+00 -0.1434857E+01 0.5666741E-02 -0.4215387E-02 0.1451354E-02
79 -0.476878 0.485655 -1.685331 0.9238564E-02 0.3429453E-01 0.9267884E-03 0.8173269E+00 -0.1434478E+01 0.6883664E-02 -0.5193697E-02 0.1689967E-02
81 2.172205 -1.111339 1.362637 0.2640567E-01 0.1024907E+00 0.1457308E-01 0.1574311E+01 -0.4330243E+01 0.2380480E-01 -0.2198692E-01 0.1817882E-02
82 -0.148807 2.909933 0.187565 0.5425038E-02 0.2295969E-01 0.5820193E-03 0.5027112E+00 -0.2746064E+01 0.4307535E-02 -0.2875148E-02 0.1432387E-02
86 1.754016 -1.777262 -1.766754 0.1185926E-01 0.5900242E-01 0.2354305E-02 0.7202879E+00 -0.1275544E+01 0.1160452E-01 -0.8458430E-02 0.3146088E-02
87 0.535399 -1.697695 -0.499143 0.8085256E-02 0.2945692E-01 0.6844744E-03 0.7619308E+00 -0.1435610E+01 0.5844658E-02 -0.4325087E-02 0.1519571E-02
89 1.087100 -2.162852 1.378393 0.2628817E-01 0.1020909E+00 0.1442534E-01 0.1568772E+01 -0.4301793E+01 0.2368837E-01 -0.2185402E-01 0.1834350E-02
93 0.519665 -0.491001 -1.717200 0.8820305E-02 0.3273235E-01 0.8342864E-03 0.7926995E+00 -0.1421450E+01 0.6536514E-02 -0.4889939E-02 0.1646574E-02
98 1.689653 0.497979 0.453364 0.8631362E-02 0.3143999E-01 0.7685160E-03 0.7960304E+00 -0.1419781E+01 0.6282797E-02 -0.4705598E-02 0.1577200E-02
99 0.203106 0.183744 -2.888667 0.5408755E-02 0.2208578E-01 0.5304964E-03 0.5199912E+00 -0.2551980E+01 0.4159480E-02 -0.2797516E-02 0.1361965E-02
101 1.776639 1.727013 1.698756 0.1207119E-01 0.6029114E-01 0.2445144E-02 0.7260106E+00 -0.1268294E+01 0.1187236E-01 -0.8671928E-02 0.3200428E-02
102 1.475581 1.043077 -2.242957 0.2550010E-01 0.9627410E-01 0.1156005E-01 0.1581273E+01 -0.2645815E+01 0.2238883E-01 -0.2070914E-01 0.1679692E-02
103 2.194790 1.417490 -1.098993 0.2742831E-01 0.1063121E+00 0.1473725E-01 0.1616945E+01 -0.3079006E+01 0.2488123E-01 -0.2318442E-01 0.1696807E-02
105 2.923286 -0.267698 0.182029 0.5324671E-02 0.2213126E-01 0.4916455E-03 0.5055471E+00 -0.1907099E+01 0.4154727E-02 -0.2776638E-02 0.1378089E-02
110 -2.200740 1.118872 1.368415 0.2964068E-01 0.1180531E+00 0.1769523E-01 0.1657103E+01 -0.2853045E+01 0.2782659E-01 -0.2613992E-01 0.1686670E-02
114 -1.690137 -0.478735 0.420709 0.8381876E-02 0.3008632E-01 0.7180040E-03 0.7921598E+00 -0.1441797E+01 0.6007436E-02 -0.4493291E-02 0.1514145E-02
119 -1.715277 1.766276 -1.724023 0.1195177E-01 0.5819324E-01 0.2387028E-02 0.7398232E+00 -0.1320031E+01 0.1149274E-01 -0.8437163E-02 0.3055574E-02
123 -0.153664 -2.893940 -0.181643 0.5275152E-02 0.2147685E-01 0.5506916E-03 0.5129017E+00 -0.4695765E+01 0.4038455E-02 -0.2707697E-02 0.1330758E-02
126 -0.201059 -0.206075 -2.872960 0.5352233E-02 0.2205129E-01 0.4926925E-03 0.5117653E+00 -0.1983164E+01 0.4145427E-02 -0.2778031E-02 0.1367395E-02
128 -1.039271 -1.429848 -2.250227 0.2593625E-01 0.9851462E-01 0.1220298E-01 0.1589612E+01 -0.2706821E+01 0.2294410E-01 -0.2125955E-01 0.1684552E-02
129 0.156107 -0.133148 2.838739 0.5373588E-02 0.2195426E-01 0.5630110E-03 0.5174498E+00 -0.4045026E+01 0.4132386E-02 -0.2776207E-02 0.1356179E-02
131 0.240362 2.932411 -0.232851 0.5302909E-02 0.2234261E-01 0.5071586E-03 0.4973585E+00 -0.1954790E+01 0.4186781E-02 -0.2787908E-02 0.1398872E-02
132 1.372480 2.157636 -1.173943 0.2887586E-01 0.1149380E+00 0.1897556E-01 0.1629450E+01 -0.5988633E+01 0.2695991E-01 -0.2518531E-01 0.1774596E-02
134 2.923378 0.140794 -0.227720 0.5433695E-02 0.2232658E-01 0.5589514E-03 0.5183420E+00 -0.2746834E+01 0.4203296E-02 -0.2824948E-02 0.1378348E-02
135 -0.497860 -1.664665 0.474070 0.8525345E-02 0.3108800E-01 0.7611956E-03 0.7886307E+00 -0.1433920E+01 0.6202873E-02 -0.4633746E-02 0.1569127E-02
144 -1.045956 -2.178732 -1.467407 0.2790980E-01 0.1085398E+00 0.1578987E-01 0.1630368E+01 -0.3464691E+01 0.2546328E-01 -0.2379162E-01 0.1671658E-02
155 1.382308 -1.072955 2.163651 0.2762808E-01 0.1080505E+00 0.1616767E-01 0.1610290E+01 -0.4260138E+01 0.2525812E-01 -0.2350360E-01 0.1754516E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
62 -2.327477 -0.080527 -0.138053 0.4877934E-02 0.1989634E-01 0.1914705E-03 0.4859218E+00 -0.6447469E+00 0.3718894E-02 -0.2463701E-02 0.1255193E-02
83 0.078614 2.358184 -0.083089 0.4702268E-02 0.1926824E-01 0.1860331E-03 0.4720089E+00 -0.4685900E+00 0.3590322E-02 -0.2363585E-02 0.1226737E-02
84 1.052645 1.092644 1.047345 0.4913046E-02 0.1688847E-01 0.1023907E-03 0.5793498E+00 -0.3030598E+00 0.3222426E-02 -0.2222734E-02 0.9996923E-03
88 0.047087 -2.341069 0.009553 0.4575468E-02 0.1827667E-01 0.1671817E-03 0.4754542E+00 -0.4808369E+00 0.3408183E-02 -0.2247199E-02 0.1160984E-02
92 1.112275 -1.108633 -1.069391 0.4791447E-02 0.1678445E-01 0.9880870E-04 0.5590928E+00 -0.1634434E+00 0.3188411E-02 -0.2180710E-02 0.1007701E-02
97 2.333703 -0.049260 -0.034267 0.4679895E-02 0.1869095E-01 0.1703281E-03 0.4827349E+00 -0.4291152E+00 0.3491107E-02 -0.2309477E-02 0.1181630E-02
115 -1.097350 -1.038590 1.044807 0.4822620E-02 0.1667374E-01 0.9734902E-04 0.5689208E+00 -0.1076293E+00 0.3174208E-02 -0.2179981E-02 0.9942268E-03
120 -1.057832 1.094815 -1.118896 0.5188055E-02 0.1834644E-01 0.1258768E-03 0.5839858E+00 -0.4588463E+00 0.3504160E-02 -0.2421709E-02 0.1082451E-02
153 0.020832 -0.005360 -2.378884 0.4925444E-02 0.1985857E-01 0.2096556E-03 0.4947749E+00 -0.3800148E+00 0.3719158E-02 -0.2473674E-02 0.1245484E-02
161 -0.108576 0.128779 2.272144 0.4558501E-02 0.1793800E-01 0.1547800E-03 0.4814403E+00 -0.4843571E+00 0.3349504E-02 -0.2214507E-02 0.1134997E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 94 1 13 2.406183 2.406495 27
2 181 1 24 1.870411 1.870993 23
3 127 1 26 2.014678 2.015246 24
4 90 1 33 1.908224 1.908930 27
5 143 1 39 2.029854 2.030661 24
6 125 1 41 1.713248 1.713262 24
7 56 2 14 2.405492 2.405817 27
8 91 2 21 1.880830 1.881360 25
9 122 2 28 1.863704 1.864159 28
10 177 2 36 2.085038 2.085879 25
11 164 2 37 2.020849 2.021637 24
12 142 2 42 1.714395 1.714404 21
13 109 3 15 2.370258 2.370585 27
14 73 3 23 1.908732 1.909261 25
15 80 3 25 2.188324 2.189018 29
16 178 3 34 1.847197 1.847698 23
17 167 3 40 1.952174 1.952997 25
18 174 3 43 1.713895 1.713918 22
19 76 4 16 2.436943 2.437177 27
20 172 4 22 2.022754 2.023349 25
21 168 4 27 2.048654 2.049185 24
22 118 4 35 1.878981 1.879636 25
23 71 4 38 1.871052 1.871579 23
24 141 4 44 1.712892 1.712911 22
25 147 5 13 2.429012 2.429219 27
26 104 5 18 2.024862 2.025381 29
27 175 5 28 2.029505 2.030122 24
28 173 5 29 1.881318 1.881955 24
29 169 5 39 1.881590 1.882261 23
30 146 5 45 1.712425 1.712444 21
31 95 6 15 2.402893 2.403290 27
32 162 6 20 1.963866 1.964423 29
33 145 6 27 1.865090 1.865562 25
34 166 6 31 2.054989 2.055779 25
35 108 6 40 1.948136 1.949014 25
36 183 6 46 1.713040 1.713049 20
37 139 7 16 2.235094 2.235459 25
38 151 7 19 1.811639 1.812236 22
39 140 7 25 1.800014 1.800885 23
40 160 7 32 2.039276 2.040199 26
41 152 7 38 2.060629 2.061590 25
42 111 7 47 1.876164 1.878166 24
43 112 8 14 2.401430 2.401769 27
44 63 8 17 2.032110 2.032562 24
45 170 8 26 1.881583 1.882205 25
46 176 8 30 2.018943 2.019778 24
47 187 8 37 1.897799 1.898468 23
48 185 8 48 1.713308 1.713322 21
49 116 9 14 2.378649 2.378966 27
50 149 9 19 2.147301 2.147914 25
51 148 9 23 1.982166 1.982787 24
52 70 9 30 1.893600 1.894328 24
53 113 9 36 1.849743 1.850236 23
54 137 9 49 1.714125 1.714146 20
55 55 10 16 2.438187 2.438461 27
56 136 10 17 1.874457 1.875057 24
57 117 10 24 2.025840 2.026282 27
58 150 10 32 1.890422 1.890858 24
59 138 10 35 2.033135 2.033947 24
60 60 10 50 1.712478 1.712493 21
61 157 11 13 2.405709 2.406048 27
62 179 11 20 1.913846 1.914375 23
63 100 11 22 1.872693 1.873154 27
64 133 11 29 2.029342 2.030181 24
65 154 11 33 2.002950 2.003835 24
66 186 11 51 1.713555 1.713564 21
67 96 12 15 2.411712 2.411982 27
68 107 12 18 1.868950 1.869414 28
69 156 12 21 2.019438 2.019986 24
70 180 12 31 1.878478 1.879188 23
71 158 12 34 2.081112 2.081920 25
72 159 12 52 1.713263 1.713277 23
73 165 13 53 1.698385 1.698390 24
74 182 14 53 1.699811 1.699821 21
75 130 15 53 1.701718 1.701729 22
76 171 16 53 1.729072 1.729194 24
77 78 17 19 3.186346 3.206047 35
78 106 18 20 3.246896 3.256971 35
79 85 21 23 3.260597 3.269648 35
80 163 22 24 3.257878 3.273791 35
81 121 25 27 3.227804 3.236843 35
82 124 26 28 3.266306 3.283374 35
83 184 47 54 0.983494 0.983765 18

Timing

Factor
Cpu 43632.03
System 2047.14
Elapsed 46590.13


Report data Creative Commons License
This HTML file Creative Commons License