GENERAL INFO

Title: /AsMoW As01Mo05W04O34-3H-iso-161526
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115747
Program: ADF 2019
Author: Buils, Jordi
Formula: H3AsMo5O34W4
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: -6
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 0.55
System 0.03
Elapsed 0.87

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.01
System 0.05
Elapsed 1.39

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.07
System 0.05
Elapsed 1.41

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.81
System 0.04
Elapsed 2.21

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.69
System 0.04
Elapsed 0.96

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -296.0916 eV
Kinetic Energy 358.0911 eV
Coulomb (Steric+OrbInt) Energy -79.7448 eV
XC Energy -328.9717 eV
Solvation -44.6611 eV
Total Bonding Energy -391.3780 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000066180
Orthogonalized Fragments: 0.00039807914532
SCF: 0.00022360282554

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
-19.33368848 0.69788503 -2.60044551 19.52026820

Quadrupole moment

XX YY ZZ XY XZ YZ
62.87048145 17.00013110 -4.36889475 -24.93220030 2.45304309 -37.93828116

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.905721 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.411 40.339 197.686 286.435
Internal Energy (kcal.mol-1): 0.889 0.889 121.813 123.591
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 188.124 194.086
G (kJ.mol-1 // kcal.mol-1) -37600 // -8986.6

QTAIM

Geometry in the CP search

Atom x y z
Mo 0.637545 -3.090527 -1.904013
Mo -0.143760 -0.101565 -3.569199
Mo -0.085600 -0.124508 3.635204
Mo 3.020950 -0.577328 -1.932315
Mo -0.486252 3.159112 -1.708145
O -0.092824 0.097325 -5.309394
O 3.881089 3.601414 0.004098
O -0.053915 0.126863 5.365775
O 0.498141 -0.710474 -1.389437
O -1.948946 0.034885 0.000307
O 0.258177 1.642276 0.030729
O 0.495323 -0.752269 1.369564
O -1.278679 -3.076443 1.332053
O 0.063631 1.709201 -2.934010
O -1.790371 -0.198281 3.233829
O 2.912855 1.328053 -1.358705
O -2.183692 2.226423 -1.582992
O 3.197734 -0.895261 -0.016566
O -2.179040 2.244726 1.571200
O 0.995475 -3.321204 -0.005355
O 0.082753 1.748746 2.946495
O -1.239793 -3.113039 -1.360165
O 2.904100 1.288669 1.300585
O -1.845784 -0.269105 -3.200769
O 2.050738 -0.164640 -3.442260
O -0.905567 4.429926 -2.810874
O 1.374619 3.514885 -1.359227
O 0.180113 -2.083770 3.522796
O 2.479553 -2.433512 -2.087130
O -0.860090 3.999418 0.004025
O 2.431598 -2.433110 2.074661
O 0.684616 -4.677868 2.518921
O 2.049617 -0.102569 3.412430
O 0.173617 -2.121527 -3.481634
O 1.383246 3.541976 1.334928
O 0.856012 -4.696130 -2.538458
O 4.665978 -0.657542 -2.493311
O -0.888999 4.422196 2.812287
O 4.634473 -0.727587 2.472609
W -0.461905 3.115241 1.739443
W 2.979778 -0.660087 1.904859
W 2.477625 2.562457 0.005637
W 0.434708 -3.069368 1.857875
As -0.264986 -0.027667 -0.004161
H -2.190535 1.363494 1.083013
H -2.181357 1.350213 -1.082068
H -1.352265 -3.068219 -0.358933

Total CPs

Type CP Number
3,-3 47
3,-1 68
3,+1 32
3,+3 10

CP type: (3,-3) Atom

CP # x y z rho
1 0.637545 -3.090527 -1.904013 0.1240650E+06
2 -0.143760 -0.101565 -3.569199 0.1240648E+06
3 -0.085600 -0.124508 3.635204 0.1240648E+06
4 3.020950 -0.577328 -1.932315 0.1240650E+06
5 -0.486252 3.159112 -1.708145 0.1240649E+06
6 -0.092824 0.097325 -5.309394 0.3193632E+03
7 3.881089 3.601414 0.004098 0.3192826E+03
8 -0.053915 0.126863 5.365775 0.3193666E+03
9 0.498141 -0.710474 -1.389437 0.3190549E+03
10 -1.948946 0.034885 0.000307 0.3192262E+03
11 0.258177 1.642276 0.030729 0.3189698E+03
12 0.495323 -0.752269 1.369564 0.3190386E+03
13 -1.278679 -3.076443 1.332053 0.3191863E+03
14 0.063631 1.709201 -2.934010 0.3189705E+03
15 -1.790371 -0.198281 3.233829 0.3194159E+03
16 2.912855 1.328053 -1.358705 0.3189308E+03
17 -2.183692 2.226423 -1.582992 0.3188069E+03
18 3.197734 -0.895261 -0.016566 0.3189289E+03
19 -2.179040 2.244726 1.571200 0.3187303E+03
20 0.995475 -3.321204 -0.005355 0.3189250E+03
21 0.082753 1.748746 2.946495 0.3189017E+03
22 -1.239793 -3.113039 -1.360165 0.3187923E+03
23 2.904100 1.288669 1.300585 0.3189098E+03
24 -1.845784 -0.269105 -3.200769 0.3194295E+03
25 2.050738 -0.164640 -3.442260 0.3191646E+03
26 -0.905567 4.429926 -2.810874 0.3194272E+03
27 1.374619 3.514885 -1.359227 0.3190239E+03
28 0.180113 -2.083770 3.522796 0.3189614E+03
29 2.479553 -2.433512 -2.087130 0.3190569E+03
30 -0.860090 3.999418 0.004025 0.3190159E+03
31 2.431598 -2.433110 2.074661 0.3189821E+03
32 0.684616 -4.677868 2.518921 0.3192387E+03
33 2.049617 -0.102569 3.412430 0.3190287E+03
34 0.173617 -2.121527 -3.481634 0.3190790E+03
35 1.383246 3.541976 1.334928 0.3189474E+03
36 0.856012 -4.696130 -2.538458 0.3193997E+03
37 4.665978 -0.657542 -2.493311 0.3193947E+03
38 -0.888999 4.422196 2.812287 0.3192921E+03
39 4.634473 -0.727587 2.472609 0.3192524E+03
40 -0.461905 3.115241 1.739443 0.4361414E+07
41 2.979778 -0.660087 1.904859 0.4361415E+07
42 2.477625 2.562457 0.005637 0.4361414E+07
43 0.434708 -3.069368 1.857875 0.4361415E+07
44 -0.264986 -0.027667 -0.004161 0.4276097E+05
45 -2.190535 1.363494 1.083013 0.4286344E+00
46 -2.181357 1.350213 -1.082068 0.4284929E+00
47 -1.352265 -3.068219 -0.358933 0.4334908E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
48 -1.956142 0.936271 -2.345721 0.8818051E-02 0.3492527E-01 0.2135569E-02 0.7426104E+00 0.2217603E+00 0.6901540E-02 -0.5071762E-02 0.1829778E-02
49 -1.737128 -0.009086 -1.639731 0.6352438E-02 0.2354339E-01 0.8202076E-03 0.6377420E+00 0.4903942E+00 0.4549506E-02 -0.3213166E-02 0.1336340E-02
50 -1.721678 0.033255 1.654981 0.6052848E-02 0.2229160E-01 0.7267877E-03 0.6214481E+00 0.6613160E+00 0.4292478E-02 -0.3012056E-02 0.1280422E-02
52 -1.939026 0.978521 2.362011 0.8923702E-02 0.3557607E-01 0.2242635E-02 0.7436415E+00 0.2250867E+00 0.7031672E-02 -0.5169326E-02 0.1862346E-02
54 -2.071173 0.929921 -0.722634 0.4612988E-01 0.1200444E+00 0.8317758E-01 0.3405977E+01 0.1747156E-02 0.3704360E-01 -0.4407608E-01 -0.7032487E-02
58 -2.075791 0.938438 0.721860 0.4475225E-01 0.1182168E+00 0.7812526E-01 0.3288203E+01 0.3697278E-03 0.3589951E-01 -0.4224482E-01 -0.6345304E-02
62 -2.185724 1.560022 1.191327 0.3069580E+00 -0.1536280E+01 0.5229956E+01 -0.6265289E+01 0.1202960E-02 0.1450049E+00 -0.6740797E+00 -0.5290748E+00
64 -1.364506 2.643556 -1.622028 0.1371907E+00 0.5226562E+00 0.9529868E+00 0.4811398E+01 0.1028893E+00 0.1918888E+00 -0.2531136E+00 -0.6122477E-01
65 -1.309326 -3.072161 0.201543 0.4625436E-01 0.1244511E+00 0.8780701E-01 0.3300164E+01 0.7669823E-02 0.3785473E-01 -0.4459668E-01 -0.6741950E-02
68 -1.051537 -0.193775 -3.369401 0.2199685E+00 0.8424898E+00 0.2659998E+01 0.6556155E+01 0.1714047E-01 0.3705606E+00 -0.5304986E+00 -0.1599381E+00
73 -1.081418 0.002538 -0.001875 0.1924494E+00 0.5040027E+00 0.1349954E+01 0.8770843E+01 0.7066775E-02 0.2681892E+00 -0.4103776E+00 -0.1421885E+00
74 -0.994642 -0.164675 3.416265 0.2182708E+00 0.8372824E+00 0.2613524E+01 0.6512293E+01 0.2151458E-01 0.3667399E+00 -0.5241592E+00 -0.1574193E+00
77 -0.676114 3.583393 -0.795224 0.1352921E+00 0.5207666E+00 0.9245134E+00 0.4717994E+01 0.5597851E-01 0.1891683E+00 -0.2481450E+00 -0.5897668E-01
78 -0.666154 3.566746 0.811637 0.1284322E+00 0.4995241E+00 0.8430106E+00 0.4510036E+01 0.3381294E-01 0.1771237E+00 -0.2293663E+00 -0.5224263E-01
79 -0.709977 3.837965 -2.296436 0.2288336E+00 0.8362014E+00 0.2793858E+01 0.7055082E+01 0.3867219E-02 0.3851781E+00 -0.5613059E+00 -0.1761278E+00
80 -0.692526 3.821632 2.318118 0.2391535E+00 0.8926739E+00 0.3125147E+01 0.7112923E+01 0.6209115E-02 0.4133423E+00 -0.6035162E+00 -0.1901739E+00
81 -0.106006 2.332073 0.865821 0.5129758E-01 0.1999188E+00 0.1029841E+00 0.2441111E+01 0.1293097E-01 0.5365414E-01 -0.5732858E-01 -0.3674435E-02
82 -0.118044 2.359158 -0.823653 0.4288981E-01 0.1720601E+00 0.7104203E-01 0.2104698E+01 0.1160184E-01 0.4376562E-01 -0.4451622E-01 -0.7506001E-03
84 0.999501 -0.137734 -3.484147 0.7228353E-01 0.2905408E+00 0.2419137E+00 0.2974896E+01 0.8039240E-02 0.8443714E-01 -0.9623910E-01 -0.1180195E-01
85 -0.114739 0.002987 -4.498296 0.2187173E+00 0.8096683E+00 0.2561919E+01 0.6757373E+01 0.1658347E-01 0.3629127E+00 -0.5234083E+00 -0.1604956E+00
86 0.518599 3.326769 1.512085 0.1454839E+00 0.5721847E+00 0.1121043E+01 0.4846579E+01 0.3752760E-01 0.2109116E+00 -0.2787769E+00 -0.6786537E-01
87 0.169443 -0.396879 -2.432703 0.5018437E-01 0.1988570E+00 0.1038941E+00 0.2366027E+01 0.1737166E-01 0.5274704E-01 -0.5577984E-01 -0.3032796E-02
88 -0.067975 0.009057 4.559209 0.2205502E+00 0.8081202E+00 0.2587784E+01 0.6865144E+01 0.1703571E-01 0.3658476E+00 -0.5296651E+00 -0.1638175E+00
90 -0.039749 0.848400 -3.218807 0.1357585E+00 0.5519134E+00 0.9835907E+00 0.4477345E+01 0.1273096E-01 0.1949483E+00 -0.2519183E+00 -0.5696999E-01
93 0.030377 -1.156380 -3.503198 0.1053898E+00 0.3967832E+00 0.5296425E+00 0.4083736E+01 0.2645939E-01 0.1336454E+00 -0.1680951E+00 -0.3444964E-01
95 0.060279 -1.151948 3.554064 0.1235556E+00 0.4659802E+00 0.7497720E+00 0.4532624E+01 0.3982262E-01 0.1656681E+00 -0.2148411E+00 -0.4917303E-01
98 -0.180659 2.373653 2.372781 0.1543041E+00 0.6405513E+00 0.1333317E+01 0.4775530E+01 0.1836736E-01 0.2342157E+00 -0.3082936E+00 -0.7407788E-01
99 -0.205283 2.381949 -2.340638 0.1210255E+00 0.4946110E+00 0.7642979E+00 0.4125511E+01 0.1064717E-01 0.1674569E+00 -0.2112611E+00 -0.4380421E-01
103 -0.012526 0.772875 0.013640 0.1654638E+00 0.4156442E+00 0.9661035E+00 0.8267921E+01 0.8703962E-02 0.2124621E+00 -0.3210131E+00 -0.1085510E+00
104 0.301233 -2.529092 2.730851 0.1400527E+00 0.5452861E+00 0.1023814E+01 0.4773181E+01 0.5026430E-01 0.1993289E+00 -0.2623363E+00 -0.6300739E-01
105 0.099648 -0.358029 -0.672172 0.1763409E+00 0.4491225E+00 0.1124135E+01 0.8508183E+01 0.1355218E-01 0.2340711E+00 -0.3558616E+00 -0.1217905E+00
106 0.098217 -0.379412 0.656772 0.1736815E+00 0.4392514E+00 0.1082945E+01 0.8481823E+01 0.5269491E-02 0.2284441E+00 -0.3470753E+00 -0.1186312E+00
107 0.197162 -0.428774 2.458354 0.4249542E-01 0.1697736E+00 0.7070119E-01 0.2100454E+01 0.1552635E-01 0.4315401E-01 -0.4386461E-01 -0.7106034E-03
108 0.496054 3.328445 -1.510383 0.1403919E+00 0.5501352E+00 0.1019419E+01 0.4750220E+01 0.5113070E-01 0.2005752E+00 -0.2636166E+00 -0.6304138E-01
110 -0.341960 -3.093934 -1.592956 0.1341155E+00 0.4943353E+00 0.8830046E+00 0.4898426E+01 0.1102080E+00 0.1832836E+00 -0.2429833E+00 -0.5969975E-01
111 0.726654 -3.189546 0.866162 0.1334386E+00 0.5444045E+00 0.9650772E+00 0.4410564E+01 0.1525765E-01 0.1907812E+00 -0.2454613E+00 -0.5468007E-01
112 0.389868 -2.559361 -2.724373 0.1469145E+00 0.5780971E+00 0.1132448E+01 0.4875888E+01 0.7621730E-01 0.2137969E+00 -0.2830694E+00 -0.6927259E-01
115 0.000348 0.853549 3.259588 0.1127974E+00 0.4623449E+00 0.6634369E+00 0.3924754E+01 0.6750772E-02 0.1526654E+00 -0.1897446E+00 -0.3707919E-01
116 0.552774 -1.868254 -1.618036 0.4040833E-01 0.1644716E+00 0.6352938E-01 0.1993611E+01 0.3507580E-01 0.4107412E-01 -0.4103034E-01 0.4378444E-04
117 0.454015 -1.873256 1.581047 0.5023945E-01 0.1983653E+00 0.1009815E+00 0.2376233E+01 0.1216636E-01 0.5270097E-01 -0.5581062E-01 -0.3109650E-02
121 0.754153 -3.947626 -2.243295 0.2255957E+00 0.8185875E+00 0.2696154E+01 0.7037733E+01 0.1589922E-02 0.3764729E+00 -0.5482990E+00 -0.1718261E+00
122 0.569795 -3.937296 2.215400 0.2315574E+00 0.8610220E+00 0.2909140E+01 0.6988170E+01 0.1167607E-01 0.3942107E+00 -0.5731659E+00 -0.1789552E+00
124 1.029027 -0.116266 3.497850 0.8185453E-01 0.3310907E+00 0.3192595E+00 0.3211717E+01 0.8471555E-02 0.9948886E-01 -0.1162050E+00 -0.1671618E-01
127 -1.360018 2.631387 1.630559 0.1484222E+00 0.5702289E+00 0.1158108E+01 0.5027999E+01 0.9254224E-01 0.2145011E+00 -0.2864450E+00 -0.7194387E-01
128 1.601071 -2.725162 -1.992800 0.1271157E+00 0.5104657E+00 0.8391319E+00 0.4338226E+01 0.4665743E-01 0.1773491E+00 -0.2270818E+00 -0.4973268E-01
130 1.725196 -0.634666 -1.644817 0.2905715E-01 0.1154655E+00 0.2770500E-01 0.1639015E+01 0.1118593E+00 0.2712965E-01 -0.2539292E-01 0.1736723E-02
131 1.480506 -2.717226 1.965421 0.9486927E-01 0.3802877E+00 0.4408309E+00 0.3575829E+01 0.2835348E-02 0.1200415E+00 -0.1450110E+00 -0.2496952E-01
134 1.338785 2.062380 0.017302 0.4645053E-01 0.1813389E+00 0.8228853E-01 0.2280903E+01 0.1606297E-01 0.4745715E-01 -0.4957959E-01 -0.2122439E-02
135 1.700829 -0.695822 1.612798 0.3358879E-01 0.1274340E+00 0.3582957E-01 0.1890826E+01 0.4790193E-01 0.3127882E-01 -0.3069914E-01 0.5796845E-03
137 2.489413 -0.357755 -2.722851 0.1746106E+00 0.6741927E+00 0.1622491E+01 0.5575450E+01 0.5949806E-01 0.2689874E+00 -0.3694267E+00 -0.1004393E+00
138 2.468082 -0.359442 2.701972 0.1786612E+00 0.6922564E+00 0.1727720E+01 0.5641525E+01 0.4157685E-01 0.2781003E+00 -0.3831365E+00 -0.1050362E+00
140 2.672112 -1.603628 1.988921 0.1750423E+00 0.6802992E+00 0.1660772E+01 0.5548195E+01 0.4716869E-01 0.2706512E+00 -0.3712276E+00 -0.1005764E+00
141 2.717365 -1.550398 -2.004940 0.1357366E+00 0.5283389E+00 0.9468775E+00 0.4675867E+01 0.3944195E-01 0.1909916E+00 -0.2498984E+00 -0.5890685E-01
142 2.700991 1.891849 -0.714229 0.1593662E+00 0.6640215E+00 0.1443809E+01 0.4861363E+01 0.1888408E-01 0.2451723E+00 -0.3243393E+00 -0.7916695E-01
143 2.696908 1.869446 0.689225 0.1695919E+00 0.7098563E+00 0.1653818E+01 0.5044111E+01 0.2810146E-01 0.2675008E+00 -0.3575375E+00 -0.9003672E-01
144 2.930171 0.364390 1.575298 0.1081715E+00 0.4522619E+00 0.6236496E+00 0.3741779E+01 0.1597282E-01 0.1458880E+00 -0.1787105E+00 -0.3282251E-01
145 2.953546 0.418928 -1.615873 0.1156106E+00 0.4795484E+00 0.7080335E+00 0.3942547E+01 0.1191261E-01 0.1587015E+00 -0.1975159E+00 -0.3881439E-01
147 3.873667 -0.696901 2.212187 0.2355765E+00 0.8521835E+00 0.2955250E+01 0.7266076E+01 0.5720117E-02 0.4000318E+00 -0.5870178E+00 -0.1869860E+00
148 1.882592 3.069313 0.704329 0.1300679E+00 0.5160277E+00 0.8836094E+00 0.4458858E+01 0.3804680E-01 0.1818752E+00 -0.2347435E+00 -0.5286828E-01
149 -2.179498 1.545920 -1.193377 0.3060568E+00 -0.1522681E+01 0.5186166E+01 -0.6290343E+01 0.1218619E-02 0.1453109E+00 -0.6712922E+00 -0.5259812E+00
150 -0.485355 -3.069540 1.569524 0.2117892E+00 0.8127524E+00 0.2463365E+01 0.6380105E+01 0.1822182E-01 0.3515190E+00 -0.4998498E+00 -0.1483309E+00
151 0.809941 -3.197523 -0.897712 0.1304371E+00 0.5406094E+00 0.9120549E+00 0.4276266E+01 0.1607196E-01 0.1864261E+00 -0.2376999E+00 -0.5127378E-01
152 1.879018 3.054025 -0.711257 0.1253719E+00 0.4948691E+00 0.8122903E+00 0.4373103E+01 0.3121848E-01 0.1726496E+00 -0.2215819E+00 -0.4893230E-01
153 3.235186 3.124576 0.004928 0.2381623E+00 0.8769890E+00 0.3068662E+01 0.7190197E+01 0.1520852E-02 0.4089033E+00 -0.5985594E+00 -0.1896561E+00
154 3.099264 -0.734711 -0.918670 0.1286097E+00 0.5458668E+00 0.9063521E+00 0.4136655E+01 0.9321465E-02 0.1850637E+00 -0.2336608E+00 -0.4859705E-01
155 3.082313 -0.774682 0.880332 0.1372493E+00 0.5769191E+00 0.1051337E+01 0.4361960E+01 0.1463974E-01 0.2010073E+00 -0.2577848E+00 -0.5677749E-01
156 -1.324855 -3.078222 -0.584510 0.3079265E+00 -0.1509715E+01 0.5158582E+01 -0.6409093E+01 0.6808158E-02 0.1515435E+00 -0.6805157E+00 -0.5289722E+00
157 3.899539 -0.620433 -2.232464 0.2260775E+00 0.8029604E+00 0.2664388E+01 0.7200254E+01 0.9278864E-02 0.3747233E+00 -0.5487066E+00 -0.1739832E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
51 -1.470983 1.163929 2.497176 0.7699003E-02 0.3488822E-01 0.1004233E-02 0.5929140E+00 -0.1476944E+01 0.6676609E-02 -0.4631162E-02 0.2045447E-02
53 -1.848536 0.321374 -1.707448 0.6142736E-02 0.2302779E-01 0.5603614E-03 0.6165440E+00 -0.2064945E+01 0.4429533E-02 -0.3102119E-02 0.1327414E-02
55 0.066691 0.956837 -1.524643 0.8798300E-02 0.3395420E-01 0.9121813E-03 0.7609994E+00 -0.1433545E+01 0.6735663E-02 -0.4982777E-02 0.1752886E-02
57 -1.825033 0.314671 1.706629 0.5927889E-02 0.2205362E-01 0.5311700E-03 0.6066898E+00 -0.2242335E+01 0.4233091E-02 -0.2952777E-02 0.1280314E-02
59 -1.119690 1.451697 -0.693196 0.1182600E-01 0.4730843E-01 0.1969017E-02 0.8941376E+00 -0.1573773E+01 0.9647248E-02 -0.7467389E-02 0.2179859E-02
60 -1.501718 1.119431 -2.475722 0.7728304E-02 0.3432723E-01 0.9972193E-03 0.6064310E+00 -0.1509926E+01 0.6588584E-02 -0.4595361E-02 0.1993224E-02
61 -1.815107 2.450770 -0.008176 0.6832432E-02 0.2941240E-01 0.7296564E-03 0.5763790E+00 -0.1465596E+01 0.5608430E-02 -0.3863758E-02 0.1744672E-02
63 -1.140413 1.418104 0.694348 0.1222782E-01 0.4937788E-01 0.2053966E-02 0.9057237E+00 -0.1513735E+01 0.1009309E-01 -0.7841716E-02 0.2251377E-02
66 1.416000 0.635904 0.889941 0.6805167E-02 0.2658543E-01 0.5251013E-03 0.6334331E+00 -0.1371015E+01 0.5132575E-02 -0.3618793E-02 0.1513782E-02
69 -1.388061 -0.087862 -1.637427 0.6167232E-02 0.2294812E-01 0.5642181E-03 0.6228018E+00 -0.2156728E+01 0.4420192E-02 -0.3103354E-02 0.1316838E-02
70 -1.368082 -0.068301 1.649231 0.5871284E-02 0.2180346E-01 0.5113708E-03 0.6039155E+00 -0.2175320E+01 0.4182554E-02 -0.2914242E-02 0.1268311E-02
71 1.075046 -0.394070 2.489758 0.2320646E-01 0.8919141E-01 0.1041901E-01 0.1458719E+01 -0.3244003E+01 0.2028628E-01 -0.1827472E-01 0.2011568E-02
72 0.095129 0.884507 1.586963 0.8474091E-02 0.3308466E-01 0.8513814E-03 0.7336266E+00 -0.1415789E+01 0.6525434E-02 -0.4779704E-02 0.1745731E-02
75 1.423089 0.684942 -0.896460 0.6523082E-02 0.2527139E-01 0.4787302E-03 0.6209722E+00 -0.1379522E+01 0.4865765E-02 -0.3413684E-02 0.1452081E-02
83 -0.446891 -3.147347 0.018193 0.1502405E-01 0.6986853E-01 0.3934386E-02 0.9022149E+00 -0.1458515E+01 0.1427127E-01 -0.1107541E-01 0.3195860E-02
89 0.762281 2.557109 -0.686410 0.2714738E-01 0.1093684E+00 0.1752758E-01 0.1545021E+01 -0.8575798E+01 0.2526875E-01 -0.2319541E-01 0.2073345E-02
92 0.597318 3.427185 -0.009585 0.1248752E-01 0.5927388E-01 0.1919020E-02 0.7814057E+00 -0.1084963E+01 0.1180885E-01 -0.8799235E-02 0.3009617E-02
94 0.291818 -1.326997 -2.458114 0.2774289E-01 0.1150358E+00 0.1986617E-01 0.1522999E+01 -0.1768800E+02 0.2647261E-01 -0.2418627E-01 0.2286343E-02
96 1.445480 -1.477750 -2.864397 0.1148415E-01 0.5300038E-01 0.1716705E-02 0.7600330E+00 -0.1184928E+01 0.1051182E-01 -0.7773535E-02 0.2738280E-02
97 0.539596 -1.757334 -0.037555 0.7983763E-02 0.3157518E-01 0.7573384E-03 0.6960066E+00 -0.1391839E+01 0.6178219E-02 -0.4462643E-02 0.1715576E-02
100 -0.315428 2.782284 -0.119521 0.2702410E-01 0.1048162E+00 0.1519808E-01 0.1599940E+01 -0.4266650E+01 0.2445684E-01 -0.2270964E-01 0.1747201E-02
101 1.458201 -1.552457 1.701963 0.2420159E-01 0.9431640E-01 0.1263704E-01 0.1479446E+01 -0.5676703E+01 0.2153340E-01 -0.1948770E-01 0.2045698E-02
102 0.262399 -1.191524 2.534773 0.2776733E-01 0.1102660E+00 0.1604684E-01 0.1591214E+01 -0.3298666E+01 0.2568837E-01 -0.2381023E-01 0.1878136E-02
113 0.931082 2.532191 0.613722 0.2869707E-01 0.1140651E+00 0.1821992E-01 0.1625011E+01 -0.4649854E+01 0.2673405E-01 -0.2495184E-01 0.1782212E-02
118 1.415645 -1.453494 2.851825 0.1173539E-01 0.5381913E-01 0.1738373E-02 0.7759594E+00 -0.1161979E+01 0.1070992E-01 -0.7965049E-02 0.2744867E-02
119 1.162406 -0.402208 -2.457351 0.2330337E-01 0.9306415E-01 0.1258388E-01 0.1407760E+01 -0.8410363E+01 0.2096952E-01 -0.1867301E-01 0.2296514E-02
123 1.566417 -0.667832 -0.016449 0.7086722E-02 0.2753823E-01 0.5924567E-03 0.6542636E+00 -0.1421839E+01 0.5340425E-02 -0.3796291E-02 0.1544133E-02
129 2.060558 -2.074844 -0.214633 0.5242102E-02 0.2179015E-01 0.5401444E-03 0.5002594E+00 -0.2850712E+01 0.4085889E-02 -0.2724240E-02 0.1361649E-02
133 1.504143 1.310589 2.201750 0.5029591E-02 0.2047992E-01 0.4602235E-03 0.4967898E+00 -0.2384528E+01 0.3837246E-02 -0.2554511E-02 0.1282734E-02
136 1.598578 -1.385320 -1.722815 0.2103707E-01 0.7943429E-01 0.8247128E-02 0.1390744E+01 -0.3359427E+01 0.1784208E-01 -0.1582559E-01 0.2016491E-02
139 1.508718 1.243806 -2.252694 0.5098616E-02 0.2091143E-01 0.4598661E-03 0.4977179E+00 -0.2107734E+01 0.3918906E-02 -0.2609952E-02 0.1308953E-02
146 2.969898 0.570577 -0.039522 0.1262889E-01 0.6253455E-01 0.2657664E-02 0.7546897E+00 -0.1280626E+01 0.1238885E-01 -0.9144061E-02 0.3244788E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 -1.517905 2.075833 -0.007879 0.6392317E-02 0.2747583E-01 0.3692646E-03 0.5521956E+00 -0.6338893E+00 0.5211472E-02 -0.3553988E-02 0.1657484E-02
67 -1.051564 0.683365 1.750483 0.4423029E-02 0.1730900E-01 0.1150876E-03 0.4744688E+00 -0.4121752E+00 0.3227023E-02 -0.2126798E-02 0.1100226E-02
76 -1.090359 0.675308 -1.745114 0.4688787E-02 0.1814876E-01 0.1309256E-03 0.4987317E+00 -0.4879424E+00 0.3401934E-02 -0.2266677E-02 0.1135257E-02
91 1.157382 1.024908 1.685299 0.4126648E-02 0.1694520E-01 0.1246480E-03 0.4317466E+00 -0.3535822E+00 0.3129035E-02 -0.2021769E-02 0.1107265E-02
109 0.571767 3.301492 -0.009174 0.1246009E-01 0.5844760E-01 0.1544160E-02 0.7895535E+00 -0.8849115E+00 0.1166408E-01 -0.8716259E-02 0.2947821E-02
114 1.146368 1.091791 -1.628564 0.4151062E-02 0.1691787E-01 0.1260368E-03 0.4367165E+00 -0.3485586E+00 0.3127491E-02 -0.2025515E-02 0.1101976E-02
120 1.325325 -1.363657 -2.651256 0.1125427E-01 0.5079703E-01 0.1064086E-02 0.7667205E+00 -0.6437118E+00 0.1008897E-01 -0.7478680E-02 0.2610289E-02
125 1.750233 0.320797 -0.037152 0.4128025E-02 0.1616017E-01 0.1043161E-03 0.4529718E+00 -0.4422776E+00 0.2998365E-02 -0.1956689E-02 0.1041676E-02
126 1.311177 -1.366058 2.679645 0.1161047E-01 0.5257740E-01 0.1204049E-02 0.7802436E+00 -0.7278272E+00 0.1047220E-01 -0.7800049E-02 0.2672151E-02
132 1.540589 -1.598597 -0.038100 0.4214282E-02 0.1713410E-01 0.1261533E-03 0.4422058E+00 -0.2941836E+00 0.3171383E-02 -0.2059242E-02 0.1112142E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 116 1 13 2.439032 2.440588 27
2 151 1 24 1.945823 1.946591 25
3 110 1 26 1.954655 1.955779 23
4 128 1 33 1.964229 1.964945 25
5 112 1 39 1.908685 1.909445 24
6 121 1 41 1.740175 1.740194 24
7 85 2 5 1.752264 1.752299 23
8 81 3 15 2.368089 2.369629 27
9 127 3 23 1.932526 1.933953 26
10 98 3 25 1.902876 1.903420 26
11 78 3 34 1.987962 1.988506 25
12 86 3 40 1.936574 1.937140 26
13 80 3 43 1.744000 1.744008 24
14 135 4 16 2.543139 2.544753 29
15 155 4 22 1.947995 1.948479 24
16 144 4 27 2.041696 2.042038 25
17 140 4 35 1.863584 1.863946 24
18 138 4 38 1.857093 1.857489 24
19 147 4 44 1.750688 1.750702 23
20 87 5 13 2.352482 2.354212 27
21 90 5 18 1.930117 1.930621 25
22 68 5 28 1.749485 1.749567 24
23 84 5 29 2.199071 2.199840 27
24 93 5 39 2.046617 2.047286 25
25 153 6 8 1.746180 1.746187 22
26 134 6 15 2.402772 2.404589 29
27 142 6 20 1.890663 1.891122 26
28 143 6 27 1.865827 1.866254 23
29 152 6 31 1.996646 1.997213 24
30 148 6 40 1.980944 1.981497 25
31 88 7 9 1.749019 1.749057 24
32 107 7 16 2.421710 2.423332 27
33 74 7 19 1.752938 1.753048 24
34 115 7 25 2.002934 2.003453 26
35 95 7 32 1.980391 1.981139 24
36 124 7 38 2.146919 2.147708 28
37 117 10 16 2.368769 2.370315 27
38 150 10 17 1.792270 1.792362 23
39 111 10 24 1.962017 1.962396 24
40 104 10 32 1.951457 1.952047 25
41 131 10 35 2.106986 2.107517 27
42 122 10 37 1.756903 1.756923 24
43 130 11 13 2.583991 2.585716 29
44 145 11 20 1.992784 1.993443 24
45 154 11 22 1.949981 1.950629 25
46 137 11 29 1.841618 1.842165 22
47 141 11 33 1.939716 1.940319 25
48 157 11 42 1.739905 1.739921 22
49 82 12 15 2.424592 2.425955 27
50 99 12 18 1.976704 1.977418 25
51 64 12 21 1.940843 1.942536 28
52 79 12 30 1.734015 1.734031 23
53 108 12 31 1.926437 1.927200 25
54 77 12 34 1.943552 1.944245 28
55 105 13 36 1.722666 1.722721 23
56 50 14 19 3.245794 3.274700 35
57 49 14 28 3.217133 3.247963 35
58 73 14 36 1.685127 1.685222 23
59 58 14 45 1.730843 1.736609 25
60 54 14 46 1.719196 1.724281 26
61 103 15 36 1.750321 1.750338 24
62 106 16 36 1.729231 1.729289 22
63 65 17 47 1.692607 1.694896 25
64 52 19 23 2.980550 2.988071 34
65 48 21 28 2.993166 3.003133 34
66 149 21 46 1.009294 1.009379 18
67 62 23 45 1.007486 1.007575 21
68 156 26 47 1.008526 1.008605 17

Timing

Factor
Cpu 141952.87
System 295.31
Elapsed 143008.58


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