GENERAL INFO

Title: /AsMoW As01Mo03W06O34-3H-iso-241993
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115658
Program: ADF 2019
Author: Buils, Jordi
Formula: H3AsMo3O34W6
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 0.76
System 0.05
Elapsed 2.45

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.49
System 0.06
Elapsed 1.87

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.60
System 0.05
Elapsed 1.99

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.67
System 0.08
Elapsed 3.18

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.99
System 0.05
Elapsed 1.36

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -308.2530 eV
Kinetic Energy 359.0582 eV
Coulomb (Steric+OrbInt) Energy -61.4369 eV
XC Energy -339.3736 eV
Solvation -44.6172 eV
Total Bonding Energy -394.6225 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000061625
Orthogonalized Fragments: 0.00041418805364
SCF: 0.00025599535414

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
-16.19949840 -0.36564243 -2.10850640 16.34023384

Quadrupole moment

XX YY ZZ XY XZ YZ
70.24856142 20.22338140 -4.69719127 -19.97673545 5.36210612 -50.27182598

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.917180 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.676 40.665 196.526 285.867
Internal Energy (kcal.mol-1): 0.889 0.889 122.041 123.819
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 187.981 193.942
G (kJ.mol-1 // kcal.mol-1) -37911.3 // -9061

QTAIM

Geometry in the CP search

Atom x y z
Mo 0.650020 -3.105110 -1.889088
Mo 2.515747 2.576499 0.006372
Mo 3.036571 -0.569597 -1.932940
O -0.081688 0.090142 -5.287195
O 3.911038 3.608074 0.016926
O -0.039756 0.129424 5.335957
O 0.464329 -0.714085 -1.380179
O -1.996885 0.029023 0.007207
O 0.210153 1.646614 0.011602
O 0.468006 -0.738126 1.366696
O -1.263567 -3.094051 1.312349
O 0.044567 1.690820 -2.903574
O -1.812084 -0.217073 3.242001
O 2.943314 1.329864 -1.357229
O -2.198733 2.268920 -1.566450
O 3.219487 -0.886996 -0.020804
O -2.190197 2.279151 1.579824
O 1.010694 -3.333602 -0.008192
O 0.070656 1.726090 2.924167
O -1.226465 -3.144365 -1.362866
O 2.916186 1.283888 1.295949
O -1.857771 -0.284771 -3.206661
O 2.030894 -0.149812 -3.423672
O -0.874848 4.416356 -2.809703
O 1.382849 3.507558 -1.356794
O 0.178647 -2.079817 3.509066
O 2.483921 -2.417063 -2.084831
O -0.840762 4.014575 0.000947
O 2.430690 -2.428493 2.056602
O 0.693967 -4.681357 2.524739
O 2.037138 -0.104353 3.395140
O 0.181732 -2.115975 -3.475286
O 1.390119 3.526576 1.345021
O 0.881233 -4.699687 -2.539568
O 4.671246 -0.651184 -2.517397
O -0.863423 4.430716 2.813097
O 4.635801 -0.728735 2.482581
W -0.458718 3.130540 1.724687
W 2.988793 -0.658421 1.899624
W -0.139630 -0.135414 -3.543225
W -0.090366 -0.121041 3.597287
W 0.441204 -3.076216 1.863202
W -0.471253 3.135034 -1.698818
As -0.315977 -0.020990 -0.004210
H -2.221759 1.393080 1.108586
H -2.231749 1.387416 -1.086198
H -1.343670 -3.090124 -0.360551

Total CPs

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

CP type: (3,-3) Atom

CP # x y z rho
1 0.650020 -3.105110 -1.889088 0.1240650E+06
2 2.515747 2.576499 0.006372 0.1240650E+06
3 3.036571 -0.569597 -1.932940 0.1240650E+06
4 -0.081688 0.090142 -5.287195 0.3192360E+03
5 3.911038 3.608074 0.016926 0.3194208E+03
6 -0.039756 0.129424 5.335957 0.3192359E+03
7 0.464329 -0.714085 -1.380179 0.3190370E+03
8 -1.996885 0.029023 0.007207 0.3192403E+03
9 0.210153 1.646614 0.011602 0.3189762E+03
10 0.468006 -0.738126 1.366696 0.3190289E+03
11 -1.263567 -3.094051 1.312349 0.3191871E+03
12 0.044567 1.690820 -2.903574 0.3188262E+03
13 -1.812084 -0.217073 3.242001 0.3192774E+03
14 2.943314 1.329864 -1.357229 0.3190109E+03
15 -2.198733 2.268920 -1.566450 0.3187197E+03
16 3.219487 -0.886996 -0.020804 0.3189337E+03
17 -2.190197 2.279151 1.579824 0.3187211E+03
18 1.010694 -3.333602 -0.008192 0.3189313E+03
19 0.070656 1.726090 2.924167 0.3188319E+03
20 -1.226465 -3.144365 -1.362866 0.3187987E+03
21 2.916186 1.283888 1.295949 0.3189969E+03
22 -1.857771 -0.284771 -3.206661 0.3192904E+03
23 2.030894 -0.149812 -3.423672 0.3191310E+03
24 -0.874848 4.416356 -2.809703 0.3192948E+03
25 1.382849 3.507558 -1.356794 0.3190030E+03
26 0.178647 -2.079817 3.509066 0.3189016E+03
27 2.483921 -2.417063 -2.084831 0.3190584E+03
28 -0.840762 4.014575 0.000947 0.3189476E+03
29 2.430690 -2.428493 2.056602 0.3189803E+03
30 0.693967 -4.681357 2.524739 0.3192469E+03
31 2.037138 -0.104353 3.395140 0.3189992E+03
32 0.181732 -2.115975 -3.475286 0.3190162E+03
33 1.390119 3.526576 1.345021 0.3190003E+03
34 0.881233 -4.699687 -2.539568 0.3194098E+03
35 4.671246 -0.651184 -2.517397 0.3194043E+03
36 -0.863423 4.430716 2.813097 0.3192948E+03
37 4.635801 -0.728735 2.482581 0.3192624E+03
38 -0.458718 3.130540 1.724687 0.4361414E+07
39 2.988793 -0.658421 1.899624 0.4361415E+07
40 -0.139630 -0.135414 -3.543225 0.4361414E+07
41 -0.090366 -0.121041 3.597287 0.4361415E+07
42 0.441204 -3.076216 1.863202 0.4361415E+07
43 -0.471253 3.135034 -1.698818 0.4361414E+07
44 -0.315977 -0.020990 -0.004210 0.4276098E+05
45 -2.221759 1.393080 1.108586 0.4323090E+00
46 -2.231749 1.387416 -1.086198 0.4322246E+00
47 -1.343670 -3.090124 -0.360551 0.4313115E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
48 -1.825731 2.469364 0.006570 0.7020805E-02 0.3007084E-01 0.7808374E-03 0.5899010E+00 -0.1496108E+01 0.5750924E-02 -0.3984138E-02 0.1766786E-02
49 -1.185895 1.420118 0.694225 0.1222220E-01 0.4906839E-01 0.2045434E-02 0.9107390E+00 -0.1524730E+01 0.1004009E-01 -0.7813074E-02 0.2227012E-02
50 -1.183485 1.422916 -0.684783 0.1224793E-01 0.4892291E-01 0.2027684E-02 0.9166543E+00 -0.1521037E+01 0.1002238E-01 -0.7814025E-02 0.2208351E-02
54 -1.878411 0.381496 -1.721101 0.5876305E-02 0.2186726E-01 0.4720859E-03 0.6030121E+00 -0.1818695E+01 0.4193969E-02 -0.2921124E-02 0.1272846E-02
55 -1.855591 0.363378 1.722838 0.5862737E-02 0.2159868E-01 0.4787038E-03 0.6081629E+00 -0.1944995E+01 0.4147094E-02 -0.2894517E-02 0.1252577E-02
57 -1.514323 1.156669 2.480804 0.7534587E-02 0.3368691E-01 0.9730488E-03 0.5923582E+00 -0.1526394E+01 0.6445932E-02 -0.4470136E-02 0.1975796E-02
60 0.531044 -1.761454 -0.025931 0.7631790E-02 0.3028942E-01 0.6833153E-03 0.6730277E+00 -0.1371952E+01 0.5897637E-02 -0.4222920E-02 0.1674717E-02
61 -1.562468 1.106067 -2.447081 0.7353389E-02 0.3233389E-01 0.9374436E-03 0.5926084E+00 -0.1597397E+01 0.6187370E-02 -0.4291269E-02 0.1896102E-02
63 0.060036 0.902030 1.550394 0.8878882E-02 0.3483837E-01 0.9346338E-03 0.7530418E+00 -0.1405215E+01 0.6899510E-02 -0.5089427E-02 0.1810083E-02
64 1.608260 -1.337056 -1.717186 0.2001465E-01 0.7494258E-01 0.7131420E-02 0.1356639E+01 -0.3036511E+01 0.1672668E-01 -0.1471772E-01 0.2008963E-02
67 -0.429029 -3.165388 0.007942 0.1508385E-01 0.7078498E-01 0.4001984E-02 0.8964491E+00 -0.1448365E+01 0.1444146E-01 -0.1118668E-01 0.3254785E-02
69 -1.484936 -0.085648 -1.627168 0.6257392E-02 0.2293407E-01 0.6152939E-03 0.6384411E+00 -0.2959784E+01 0.4432431E-02 -0.3131344E-02 0.1301087E-02
71 -1.435948 -0.063785 1.647052 0.6036689E-02 0.2207259E-01 0.5508671E-03 0.6248241E+00 -0.2547707E+01 0.4253411E-02 -0.2988673E-02 0.1264737E-02
76 1.399261 0.668524 0.876253 0.6284669E-02 0.2445706E-01 0.4450924E-03 0.6030401E+00 -0.1372392E+01 0.4690701E-02 -0.3267137E-02 0.1423564E-02
77 1.420254 0.701208 -0.901394 0.5902844E-02 0.2262555E-01 0.3835473E-03 0.5871956E+00 -0.1378343E+01 0.4324493E-02 -0.2992598E-02 0.1331895E-02
79 0.625240 3.426763 0.000092 0.1250841E-01 0.5928765E-01 0.1957705E-02 0.7834039E+00 -0.1102308E+01 0.1181653E-01 -0.8811153E-02 0.3005380E-02
84 1.247181 -0.424306 2.343990 0.2422864E-01 0.9621092E-01 0.1354324E-01 0.1453016E+01 -0.9427860E+01 0.2185999E-01 -0.1966725E-01 0.2192741E-02
86 0.036623 0.928697 -1.514557 0.9484610E-02 0.3714553E-01 0.1072360E-02 0.7883862E+00 -0.1414554E+01 0.7411132E-02 -0.5535880E-02 0.1875252E-02
91 1.050402 2.486124 -0.503268 0.2559799E-01 0.9904395E-01 0.1191152E-01 0.1546898E+01 -0.2489567E+01 0.2289111E-01 -0.2102124E-01 0.1869876E-02
93 1.466859 -1.512703 1.692164 0.2322846E-01 0.8966633E-01 0.1138864E-01 0.1453286E+01 -0.5632352E+01 0.2037401E-01 -0.1833143E-01 0.2042576E-02
97 0.281058 -1.357499 2.430682 0.2933299E-01 0.1200698E+00 0.2121218E-01 0.1601179E+01 -0.9142653E+01 0.2802219E-01 -0.2602693E-01 0.1995268E-02
100 1.049428 2.491354 0.513638 0.2570730E-01 0.9969982E-01 0.1213755E-01 0.1547674E+01 -0.2533899E+01 0.2304592E-01 -0.2116688E-01 0.1879035E-02
101 1.503592 1.295894 -2.196379 0.4948715E-02 0.2013595E-01 0.4609683E-03 0.4918074E+00 -0.2790784E+01 0.3768618E-02 -0.2503247E-02 0.1265371E-02
102 1.452496 -1.478206 -2.851151 0.1166212E-01 0.5436285E-01 0.1794017E-02 0.7602220E+00 -0.1181955E+01 0.1078247E-01 -0.7974224E-02 0.2808245E-02
108 -0.331554 2.794568 0.025971 0.2889352E-01 0.1128359E+00 0.1793214E-01 0.1661500E+01 -0.4753156E+01 0.2661751E-01 -0.2502605E-01 0.1591458E-02
117 0.366033 -1.620078 -2.251150 0.2810574E-01 0.1132544E+00 0.1675219E-01 0.1580822E+01 -0.3207466E+01 0.2633553E-01 -0.2435746E-01 0.1978073E-02
118 1.416646 -1.457592 2.830511 0.1190518E-01 0.5482278E-01 0.1797348E-02 0.7802112E+00 -0.1162149E+01 0.1091935E-01 -0.8133011E-02 0.2786342E-02
123 1.562261 -0.670605 -0.017264 0.6507987E-02 0.2525785E-01 0.4907353E-03 0.6189105E+00 -0.1405363E+01 0.4860990E-02 -0.3407517E-02 0.1453473E-02
126 1.489160 1.368298 2.134025 0.4966813E-02 0.2009394E-01 0.4918319E-03 0.4958432E+00 -0.4663994E+01 0.3764134E-02 -0.2504782E-02 0.1259352E-02
128 1.494376 -0.485557 -2.156013 0.2275538E-01 0.8696310E-01 0.9841157E-02 0.1447944E+01 -0.3279130E+01 0.1974042E-01 -0.1774006E-01 0.2000355E-02
130 2.075974 -2.074326 -0.173808 0.5053492E-02 0.2096021E-01 0.5178060E-03 0.4892568E+00 -0.3510734E+01 0.3920656E-02 -0.2601261E-02 0.1319396E-02
135 2.992347 0.582129 -0.041649 0.1258592E-01 0.6261724E-01 0.2646679E-02 0.7494234E+00 -0.1269699E+01 0.1239149E-01 -0.9128673E-02 0.3262819E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
51 -1.709126 -0.046303 -1.629941 0.6304818E-02 0.2309822E-01 0.7733338E-03 0.6419319E+00 0.1225676E+01 0.4467515E-02 -0.3160475E-02 0.1307040E-02
52 -1.714533 -0.000210 1.653408 0.6124932E-02 0.2230296E-01 0.7257388E-03 0.6335088E+00 0.8293752E+00 0.4305874E-02 -0.3036007E-02 0.1269867E-02
53 -1.961183 0.947942 -2.334282 0.8010649E-02 0.3170790E-01 0.1688518E-02 0.6969879E+00 0.2487053E+00 0.6205483E-02 -0.4483993E-02 0.1721491E-02
56 -1.948916 0.984470 2.360717 0.8441714E-02 0.3341705E-01 0.1924734E-02 0.7217102E+00 0.2433467E+00 0.6574400E-02 -0.4794539E-02 0.1779861E-02
59 -1.374299 2.651626 -1.609592 0.1466612E+00 0.5669133E+00 0.1132496E+01 0.4957796E+01 0.9486298E-01 0.2115955E+00 -0.2814628E+00 -0.6986723E-01
65 1.483291 -2.717733 1.958328 0.9608002E-01 0.3860485E+00 0.4545988E+00 0.3597712E+01 0.3539456E-03 0.1222119E+00 -0.1479117E+00 -0.2569976E-01
66 -0.329981 -3.116694 -1.588034 0.1358943E+00 0.5011387E+00 0.9090542E+00 0.4939208E+01 0.1092763E+00 0.1866576E+00 -0.2480306E+00 -0.6137295E-01
68 -1.299142 -3.092720 0.191165 0.4828398E-01 0.1270722E+00 0.9627476E-01 0.3471903E+01 0.5701599E-02 0.3956130E-01 -0.4735455E-01 -0.7793250E-02
70 -1.131506 0.002680 0.001381 0.1937631E+00 0.5109720E+00 0.1375225E+01 0.8749861E+01 0.8434982E-02 0.2714509E+00 -0.4151588E+00 -0.1437079E+00
72 -1.018716 -0.174063 3.402474 0.2291331E+00 0.8875288E+00 0.2931992E+01 0.6661577E+01 0.1670009E-01 0.3942690E+00 -0.5666558E+00 -0.1723868E+00
74 -0.677321 3.833256 2.311777 0.2396078E+00 0.8951926E+00 0.3139657E+01 0.7115385E+01 0.4461371E-02 0.4146004E+00 -0.6054027E+00 -0.1908023E+00
75 -0.129564 2.341390 0.848927 0.5183171E-01 0.2027806E+00 0.1060672E+00 0.2448571E+01 0.1339346E-01 0.5448521E-01 -0.5827527E-01 -0.3790059E-02
80 -1.364346 2.655516 1.628504 0.1474297E+00 0.5690053E+00 0.1144753E+01 0.4982782E+01 0.9636165E-01 0.2129688E+00 -0.2836862E+00 -0.7071745E-01
81 0.997967 -0.145362 -3.462413 0.8063122E-01 0.3243444E+00 0.3088188E+00 0.3197267E+01 0.4763275E-02 0.9726638E-01 -0.1134467E+00 -0.1618028E-01
82 -0.106966 -0.014816 -4.484632 0.2300227E+00 0.8614931E+00 0.2884319E+01 0.6907367E+01 0.1940989E-01 0.3915259E+00 -0.5676785E+00 -0.1761526E+00
85 1.336607 2.080164 0.008346 0.3639908E-01 0.1460505E+00 0.4871937E-01 0.1886228E+01 0.1679023E-01 0.3582027E-01 -0.3512792E-01 0.6923506E-03
87 -0.064077 0.779249 0.003792 0.1661945E+00 0.4170144E+00 0.9747654E+00 0.8301500E+01 0.4357290E-02 0.2137459E+00 -0.3232383E+00 -0.1094923E+00
89 -0.661955 3.585209 -0.787329 0.1415283E+00 0.5478114E+00 0.1039226E+01 0.4834901E+01 0.4244530E-01 0.2016608E+00 -0.2663688E+00 -0.6470796E-01
90 -0.655167 3.581855 0.802095 0.1327486E+00 0.5154673E+00 0.9044175E+00 0.4618085E+01 0.3755229E-01 0.1850975E+00 -0.2413282E+00 -0.5623070E-01
92 -0.689202 3.827500 -2.298159 0.2396387E+00 0.8948331E+00 0.3138768E+01 0.7119771E+01 0.3388924E-02 0.4145975E+00 -0.6054866E+00 -0.1908892E+00
94 -0.007588 0.852842 3.227836 0.1287188E+00 0.5321516E+00 0.9042609E+00 0.4249272E+01 0.4743333E-02 0.1829110E+00 -0.2327841E+00 -0.4987308E-01
95 -0.135519 2.343207 -0.825248 0.5135725E-01 0.2007931E+00 0.1035333E+00 0.2435196E+01 0.1297656E-01 0.5383930E-01 -0.5748032E-01 -0.3641015E-02
96 -0.205226 2.356154 -2.327986 0.1365227E+00 0.5675383E+00 0.1025513E+01 0.4395005E+01 0.1003888E-01 0.1985203E+00 -0.2551560E+00 -0.5663570E-01
98 0.057933 -1.155605 3.530897 0.1308444E+00 0.5020107E+00 0.8737074E+00 0.4629053E+01 0.3274629E-01 0.1804949E+00 -0.2354870E+00 -0.5499219E-01
99 0.037159 -1.178719 -3.489001 0.1222156E+00 0.4673427E+00 0.7525263E+00 0.4438012E+01 0.2655886E-01 0.1643102E+00 -0.2117846E+00 -0.4747448E-01
103 0.303338 -2.529480 2.726359 0.1432118E+00 0.5594844E+00 0.1077586E+01 0.4828252E+01 0.5160623E-01 0.2058029E+00 -0.2717347E+00 -0.6593178E-01
104 0.155199 -0.415849 -2.410215 0.5700402E-01 0.2227916E+00 0.1349565E+00 0.2611501E+01 0.1693412E-01 0.6137445E-01 -0.6705100E-01 -0.5676549E-02
105 0.055867 -0.355927 -0.668228 0.1745168E+00 0.4417747E+00 0.1093924E+01 0.8501083E+01 0.1547494E-01 0.2301109E+00 -0.3497782E+00 -0.1196673E+00
106 0.057836 -0.368335 0.655991 0.1716669E+00 0.4292507E+00 0.1046047E+01 0.8512290E+01 0.8585093E-02 0.2237879E+00 -0.3402631E+00 -0.1164752E+00
107 0.180829 -0.420425 2.433061 0.4920136E-01 0.1913510E+00 0.9462483E-01 0.2379089E+01 0.1218359E-01 0.5086023E-01 -0.5388269E-01 -0.3022465E-02
109 0.515435 3.317731 -1.505011 0.1508921E+00 0.5969914E+00 0.1220231E+01 0.4936539E+01 0.4411612E-01 0.2222932E+00 -0.2953385E+00 -0.7304535E-01
110 0.524355 3.325969 1.510563 0.1483779E+00 0.5862256E+00 0.1175678E+01 0.4888367E+01 0.4092045E-01 0.2171078E+00 -0.2876593E+00 -0.7055144E-01
111 0.737899 -3.199199 0.868179 0.1296120E+00 0.5299029E+00 0.9086146E+00 0.4316773E+01 0.1704692E-01 0.1836284E+00 -0.2347811E+00 -0.5115269E-01
112 0.400153 -2.563242 -2.712411 0.1399497E+00 0.5544486E+00 0.1023851E+01 0.4688552E+01 0.7218822E-01 0.2007231E+00 -0.2628341E+00 -0.6211098E-01
113 0.541073 -1.877318 -1.607995 0.3923630E-01 0.1595623E+00 0.5916951E-01 0.1956574E+01 0.4005637E-01 0.3960187E-01 -0.3931315E-01 0.2887156E-03
115 0.443162 -1.870243 1.583103 0.4780728E-01 0.1879867E+00 0.8917465E-01 0.2308392E+01 0.1393772E-01 0.4941224E-01 -0.5182780E-01 -0.2415564E-02
120 0.773385 -3.956536 -2.237043 0.2271467E+00 0.8208438E+00 0.2727809E+01 0.7098994E+01 0.1317484E-02 0.3796058E+00 -0.5540007E+00 -0.1743949E+00
121 0.577673 -3.942698 2.220991 0.2331057E+00 0.8631942E+00 0.2940624E+01 0.7048435E+01 0.1209763E-01 0.3973727E+00 -0.5789469E+00 -0.1815741E+00
122 0.823563 -3.211314 -0.891173 0.1359728E+00 0.5644016E+00 0.1000639E+01 0.4389802E+01 0.1903920E-01 0.1973008E+00 -0.2535011E+00 -0.5620034E-01
125 1.026519 -0.115635 3.472152 0.8812541E-01 0.3562417E+00 0.3769677E+00 0.3375750E+01 0.4444644E-02 0.1094812E+00 -0.1299021E+00 -0.2042082E-01
127 1.690344 -0.689305 1.614788 0.3116645E-01 0.1171324E+00 0.2927641E-01 0.1815858E+01 0.7187087E-01 0.2838438E-01 -0.2748567E-01 0.8987087E-03
129 1.713454 -0.634269 -1.653104 0.2603706E-01 0.1026556E+00 0.2072999E-01 0.1535385E+01 0.1736717E+00 0.2367659E-01 -0.2168928E-01 0.1987307E-02
131 1.608663 -2.723159 -1.984936 0.1256303E+00 0.5065285E+00 0.8200941E+00 0.4287132E+01 0.4391837E-01 0.1749029E+00 -0.2231736E+00 -0.4827073E-01
132 1.906167 3.062391 0.703437 0.1199085E+00 0.4730145E+00 0.7260613E+00 0.4247716E+01 0.4569095E-01 0.1625537E+00 -0.2068538E+00 -0.4430008E-01
133 2.485927 -0.346658 -2.712441 0.1720980E+00 0.6662014E+00 0.1576198E+01 0.5507665E+01 0.5662543E-01 0.2639175E+00 -0.3612846E+00 -0.9736714E-01
134 2.465147 -0.359877 2.689999 0.1782949E+00 0.6928784E+00 0.1724615E+01 0.5617214E+01 0.3991248E-01 0.2776483E+00 -0.3820771E+00 -0.1044287E+00
136 2.940132 0.363251 1.569569 0.1099727E+00 0.4586537E+00 0.6454887E+00 0.3792596E+01 0.1789386E-01 0.1489210E+00 -0.1831785E+00 -0.3425754E-01
137 2.731313 1.904292 -0.705631 0.1476474E+00 0.6137234E+00 0.1201888E+01 0.4631093E+01 0.2568241E-01 0.2207126E+00 -0.2879944E+00 -0.6728180E-01
138 2.717921 1.878857 0.679244 0.1575798E+00 0.6604065E+00 0.1391852E+01 0.4796997E+01 0.3651830E-01 0.2420664E+00 -0.3190312E+00 -0.7696478E-01
139 2.675499 -1.600430 1.977016 0.1752299E+00 0.6832907E+00 0.1668929E+01 0.5533775E+01 0.4586620E-01 0.2714308E+00 -0.3720389E+00 -0.1006081E+00
140 2.726854 -1.538437 -2.003962 0.1373929E+00 0.5371568E+00 0.9759627E+00 0.4693024E+01 0.3780390E-01 0.1945632E+00 -0.2548372E+00 -0.6027401E-01
141 3.260393 3.128554 0.012073 0.2286199E+00 0.8197986E+00 0.2752015E+01 0.7185041E+01 0.1866692E-02 0.3820617E+00 -0.5591738E+00 -0.1771121E+00
142 2.976184 0.424054 -1.614816 0.1175523E+00 0.4851868E+00 0.7305825E+00 0.4006414E+01 0.1429766E-01 0.1618586E+00 -0.2024205E+00 -0.4056190E-01
143 3.118214 -0.727141 -0.921275 0.1295139E+00 0.5487531E+00 0.9198803E+00 0.4163225E+01 0.8148548E-02 0.1866498E+00 -0.2361113E+00 -0.4946153E-01
144 3.878890 -0.696752 2.215281 0.2369799E+00 0.8529214E+00 0.2981000E+01 0.7332012E+01 0.4981522E-02 0.4027215E+00 -0.5922126E+00 -0.1894911E+00
145 3.909968 -0.613386 -2.245661 0.2273607E+00 0.8014637E+00 0.2681631E+01 0.7282072E+01 0.8793491E-02 0.3767572E+00 -0.5531484E+00 -0.1763912E+00
146 -2.222196 1.584195 -1.192916 0.3101093E+00 -0.1561077E+01 0.5347662E+01 -0.6271626E+01 0.9147720E-03 0.1477577E+00 -0.6857846E+00 -0.5380270E+00
147 -2.212497 1.590844 1.213226 0.3103174E+00 -0.1564564E+01 0.5359298E+01 -0.6264647E+01 0.9998775E-03 0.1476328E+00 -0.6864066E+00 -0.5387739E+00
148 -2.108667 0.952972 0.736283 0.4106184E-01 0.1124777E+00 0.6476261E-01 0.2994175E+01 0.4410022E-02 0.3277871E-01 -0.3743799E-01 -0.4659275E-02
149 -1.315162 -3.102079 -0.586320 0.3057259E+00 -0.1490757E+01 0.5078714E+01 -0.6413473E+01 0.6581821E-02 0.1499126E+00 -0.6725145E+00 -0.5226019E+00
150 -1.066362 -0.217884 -3.359525 0.2310401E+00 0.8936367E+00 0.2985454E+01 0.6708073E+01 0.1518370E-01 0.3987136E+00 -0.5740181E+00 -0.1753044E+00
151 -0.185977 2.370692 2.352974 0.1468227E+00 0.6127126E+00 0.1204697E+01 0.4595631E+01 0.1321652E-01 0.2194438E+00 -0.2857095E+00 -0.6626567E-01
152 -0.474082 -3.082186 1.560670 0.2121330E+00 0.8131225E+00 0.2469968E+01 0.6394465E+01 0.2003627E-01 0.3521656E+00 -0.5010505E+00 -0.1488850E+00
153 -0.045609 0.829918 -3.190388 0.1385324E+00 0.5728594E+00 0.1060236E+01 0.4461533E+01 0.4565368E-02 0.2019695E+00 -0.2607242E+00 -0.5875469E-01
154 1.903031 3.051222 -0.703856 0.1166897E+00 0.4580572E+00 0.6806947E+00 0.4191932E+01 0.3892728E-01 0.1563489E+00 -0.1981835E+00 -0.4183459E-01
155 3.098223 -0.770011 0.875679 0.1371601E+00 0.5780642E+00 0.1053457E+01 0.4348606E+01 0.1532458E-01 0.2010846E+00 -0.2576531E+00 -0.5656853E-01
156 -0.062515 0.013428 4.536096 0.2313263E+00 0.8580665E+00 0.2897732E+01 0.7000577E+01 0.1858769E-01 0.3933011E+00 -0.5720856E+00 -0.1787845E+00
157 -2.115209 0.949494 -0.718368 0.4188809E-01 0.1140489E+00 0.6758538E-01 0.3052622E+01 0.5667489E-02 0.3351432E-01 -0.3851642E-01 -0.5002099E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
58 -1.562950 2.059678 0.007090 0.6594904E-02 0.2814955E-01 0.4021417E-03 0.5677484E+00 -0.6861124E+00 0.5357502E-02 -0.3677617E-02 0.1679885E-02
62 -1.111604 0.696278 1.744740 0.4554336E-02 0.1765623E-01 0.1225309E-03 0.4883788E+00 -0.4461230E+00 0.3301994E-02 -0.2189930E-02 0.1112064E-02
73 -1.170745 0.678366 -1.741197 0.4732487E-02 0.1830871E-01 0.1354996E-03 0.5020779E+00 -0.4692836E+00 0.3434469E-02 -0.2291759E-02 0.1142709E-02
78 0.598349 3.280495 0.001470 0.1246595E-01 0.5826163E-01 0.1524381E-02 0.7926950E+00 -0.8530503E+00 0.1163459E-01 -0.8703778E-02 0.2930815E-02
83 1.325248 -1.359649 -2.613505 0.1136527E-01 0.5157952E-01 0.1058811E-02 0.7675425E+00 -0.6430818E+00 0.1024615E-01 -0.7597416E-02 0.2648732E-02
88 1.155962 1.057751 1.626023 0.4048661E-02 0.1659572E-01 0.1199073E-03 0.4270409E+00 -0.2373766E+00 0.3061247E-02 -0.1973564E-02 0.1087683E-02
114 1.171410 1.082881 -1.605432 0.4020659E-02 0.1637636E-01 0.1185221E-03 0.4277840E+00 -0.2702408E+00 0.3021291E-02 -0.1948492E-02 0.1072799E-02
116 1.309425 -1.367969 2.647853 0.1176063E-01 0.5339183E-01 0.1218931E-02 0.7849747E+00 -0.7248451E+00 0.1064494E-01 -0.7941923E-02 0.2703018E-02
119 1.540728 -1.585475 -0.030584 0.3976260E-02 0.1612781E-01 0.1091090E-03 0.4264117E+00 -0.2674615E+00 0.2974514E-02 -0.1917075E-02 0.1057439E-02
124 1.732575 0.334470 -0.045327 0.3766412E-02 0.1469575E-01 0.8566418E-04 0.4275312E+00 -0.3944954E+00 0.2711079E-02 -0.1748220E-02 0.9628586E-03

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 113 1 13 2.451626 2.453150 27
2 122 1 24 1.928747 1.929506 26
3 66 1 26 1.949269 1.950340 28
4 131 1 33 1.968480 1.969217 25
5 112 1 39 1.927098 1.927913 25
6 120 1 41 1.737602 1.737619 23
7 82 2 5 1.759450 1.759471 24
8 75 3 15 2.363067 2.364653 31
9 80 3 23 1.934907 1.936404 27
10 151 3 25 1.921319 1.921827 25
11 90 3 34 1.974527 1.975087 26
12 110 3 40 1.928520 1.929079 26
13 74 3 43 1.743238 1.743247 24
14 127 4 16 2.577738 2.579362 29
15 155 4 22 1.947693 1.948160 25
16 136 4 27 2.035254 2.035632 26
17 139 4 35 1.862600 1.862972 24
18 134 4 38 1.857204 1.857623 24
19 144 4 44 1.748548 1.748561 23
20 104 5 13 2.319136 2.320682 28
21 153 5 18 1.943763 1.944103 25
22 150 5 28 1.757155 1.757186 23
23 81 5 29 2.173861 2.174406 27
24 99 5 39 2.007613 2.008206 25
25 141 6 8 1.735251 1.735268 26
26 85 6 15 2.486056 2.487547 29
27 137 6 20 1.896396 1.896972 26
28 138 6 27 1.869279 1.869839 27
29 154 6 31 2.002136 2.003005 25
30 132 6 40 1.990394 1.991210 26
31 156 7 9 1.757347 1.757370 24
32 107 7 16 2.380780 2.382437 27
33 72 7 19 1.760614 1.760660 24
34 94 7 25 1.972540 1.972842 27
35 98 7 32 1.979129 1.979717 25
36 125 7 38 2.137151 2.137745 27
37 115 10 16 2.390377 2.391987 27
38 152 10 17 1.791648 1.791751 24
39 111 10 24 1.972988 1.973350 24
40 103 10 32 1.941808 1.942416 25
41 65 10 35 2.101191 2.101734 29
42 121 10 37 1.754422 1.754443 23
43 129 11 13 2.634929 2.636595 29
44 142 11 20 1.986980 1.987670 25
45 143 11 22 1.946912 1.947527 26
46 133 11 29 1.846588 1.847169 23
47 140 11 33 1.934328 1.934938 25
48 145 11 42 1.737932 1.737946 22
49 95 12 15 2.367540 2.369146 28
50 96 12 18 1.950195 1.950664 27
51 59 12 21 1.936973 1.938501 28
52 92 12 30 1.743199 1.743205 23
53 109 12 31 1.921835 1.922394 25
54 89 12 34 1.949187 1.949730 25
55 105 13 36 1.727006 1.727078 23
56 52 14 19 3.249401 3.285724 35
57 51 14 28 3.232146 3.275940 35
58 70 14 36 1.681691 1.681799 23
59 148 14 45 1.767556 1.774324 23
60 157 14 46 1.759525 1.766142 23
61 87 15 36 1.748705 1.748713 23
62 106 16 36 1.734444 1.734506 22
63 68 17 47 1.674821 1.677060 25
64 56 19 23 3.022737 3.032741 34
65 53 21 28 3.054159 3.066390 35
66 146 21 46 1.004381 1.004467 18
67 147 23 45 1.004084 1.004174 19
68 149 26 47 1.010601 1.010681 19

Timing

Factor
Cpu 164670.95
System 467.62
Elapsed 165948.79


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