GENERAL INFO

Title: /AsMoW As01Mo06W06O40-0H-iso-1466640
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115717
Program: ADF 2019
Author: Buils, Jordi
Formula: AsMo6O40W6
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: -3
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 1.46
System 0.09
Elapsed 3.63

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.61
System 0.05
Elapsed 2.51

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.99
System 0.06
Elapsed 1.68

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.57
System 0.21
Elapsed 3.55

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -380.6688 eV
Kinetic Energy 413.4552 eV
Coulomb (Steric+OrbInt) Energy -112.0341 eV
XC Energy -360.6617 eV
Solvation -10.3125 eV
Total Bonding Energy -450.2219 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000080549
Orthogonalized Fragments: 0.00054749696957
SCF: 0.00027516022433

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

X Y Z Total
0.74256636 -0.41940942 -1.03132391 1.33825935

Quadrupole moment

XX YY ZZ XY XZ YZ
5.32605871 -4.31110542 0.08661762 -8.17426646 -3.22352763 2.84820776

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.733980 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.199 41.400 228.047 318.645
Internal Energy (kcal.mol-1): 0.889 0.889 123.516 125.294
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 223.051 229.012
G (kJ.mol-1 // kcal.mol-1) -43310.6 // -10351.5

QTAIM

Geometry in the CP search

Atom x y z
W 0.101532 -2.491963 2.601445
W -0.118567 -2.497240 -2.598157
W -0.104811 2.500270 2.595536
W 2.495760 2.600198 -0.121286
W -2.494934 2.599187 0.100618
W -2.505203 -2.581547 -0.101028
Mo 0.116269 2.501965 -2.633311
Mo 2.509399 -2.633193 0.120141
Mo -2.618689 -0.102213 -2.518915
Mo -2.617218 0.125125 2.526787
Mo 2.614446 -0.111164 2.505615
Mo 2.622176 0.085816 -2.494568
O 0.967546 -0.988791 0.990309
O -0.973848 -0.977599 -0.975121
O 0.991747 0.976099 -0.968935
O -0.975241 0.988538 0.973242
O -2.998532 -1.172964 1.140255
O 3.024925 -1.170283 -1.140731
O -3.013116 1.165885 -1.137461
O 2.996330 1.170796 1.133845
O 1.159659 -1.131566 -2.998903
O 1.154374 1.134581 3.005707
O -1.179698 1.150885 -3.014556
O -1.169178 -1.146602 3.012820
O -1.147039 3.000589 -1.162426
O -1.124343 -3.001848 1.159422
O 1.133259 3.003170 1.170848
O 1.152799 -2.998107 -1.177346
O 3.423857 -1.534131 1.497710
O -3.414018 -1.538741 -1.502148
O 3.416190 1.547362 -1.504651
O -3.421702 1.524818 1.496260
O 1.539209 -1.511645 3.415282
O 1.535003 1.510708 -3.418377
O -1.537843 1.497088 3.423328
O -1.532924 -1.494524 -3.421691
O -1.490167 -3.405881 -1.531079
O -1.510841 3.406303 1.545497
O 1.509291 -3.425394 1.541927
O 1.493862 3.424374 -1.525933
O -0.210956 -3.695353 3.798549
O 0.202878 -3.688759 -3.803743
O -0.207029 3.700555 -3.816175
O 0.210080 3.691831 3.802897
O 3.703206 -3.819810 -0.202891
O 3.690420 3.802539 0.202800
O -3.696473 3.798639 -0.208871
O -3.693896 -3.791495 0.212482
O -3.815000 0.215174 -3.704023
O -3.813695 -0.207046 3.707486
O 3.806396 0.216023 3.693767
O 3.805886 -0.221522 -3.696718
As 0.008364 0.000260 0.004569

Total CPs

Type CP Number
3,-3 53
3,+1 40
3,-1 82
3,+3 10

CP type: (3,-3) Atom

CP # x y z rho
1 0.101532 -2.491963 2.601445 0.4361414E+07
2 -0.118567 -2.497240 -2.598157 0.4361414E+07
3 -0.104811 2.500270 2.595536 0.4361414E+07
4 2.495760 2.600198 -0.121286 0.4361414E+07
5 -2.494934 2.599187 0.100618 0.4361414E+07
6 -2.505203 -2.581547 -0.101028 0.4361414E+07
7 0.116269 2.501965 -2.633311 0.1240648E+06
8 2.509399 -2.633193 0.120141 0.1240648E+06
9 -2.618689 -0.102213 -2.518915 0.1240648E+06
10 -2.617218 0.125125 2.526787 0.1240648E+06
11 2.614446 -0.111164 2.505615 0.1240648E+06
12 2.622176 0.085816 -2.494568 0.1240648E+06
13 0.967546 -0.988791 0.990309 0.3190265E+03
14 -0.973848 -0.977599 -0.975121 0.3190165E+03
15 0.991747 0.976099 -0.968935 0.3190294E+03
16 -0.975241 0.988538 0.973242 0.3190163E+03
17 -2.998532 -1.172964 1.140255 0.3189443E+03
18 3.024925 -1.170283 -1.140731 0.3190343E+03
19 -3.013116 1.165885 -1.137461 0.3189594E+03
20 2.996330 1.170796 1.133845 0.3189562E+03
21 1.159659 -1.131566 -2.998903 0.3189440E+03
22 1.154374 1.134581 3.005707 0.3189425E+03
23 -1.179698 1.150885 -3.014556 0.3190192E+03
24 -1.169178 -1.146602 3.012820 0.3189427E+03
25 -1.147039 3.000589 -1.162426 0.3189488E+03
26 -1.124343 -3.001848 1.159422 0.3188793E+03
27 1.133259 3.003170 1.170848 0.3188761E+03
28 1.152799 -2.998107 -1.177346 0.3189607E+03
29 3.423857 -1.534131 1.497710 0.3191234E+03
30 -3.414018 -1.538741 -1.502148 0.3190576E+03
31 3.416190 1.547362 -1.504651 0.3190596E+03
32 -3.421702 1.524818 1.496260 0.3190670E+03
33 1.539209 -1.511645 3.415282 0.3190514E+03
34 1.535003 1.510708 -3.418377 0.3191314E+03
35 -1.537843 1.497088 3.423328 0.3190457E+03
36 -1.532924 -1.494524 -3.421691 0.3190463E+03
37 -1.490167 -3.405881 -1.531079 0.3189873E+03
38 -1.510841 3.406303 1.545497 0.3189872E+03
39 1.509291 -3.425394 1.541927 0.3190744E+03
40 1.493862 3.424374 -1.525933 0.3190496E+03
41 -0.210956 -3.695353 3.798549 0.3193999E+03
42 0.202878 -3.688759 -3.803743 0.3194015E+03
43 -0.207029 3.700555 -3.816175 0.3195469E+03
44 0.210080 3.691831 3.802897 0.3193999E+03
45 3.703206 -3.819810 -0.202891 0.3195524E+03
46 3.690420 3.802539 0.202800 0.3194015E+03
47 -3.696473 3.798639 -0.208871 0.3193984E+03
48 -3.693896 -3.791495 0.212482 0.3194022E+03
49 -3.815000 0.215174 -3.704023 0.3195516E+03
50 -3.813695 -0.207046 3.707486 0.3195513E+03
51 3.806396 0.216023 3.693767 0.3195488E+03
52 3.805886 -0.221522 -3.696718 0.3195477E+03
53 0.008364 0.000260 0.004569 0.4276078E+05

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 0.535071 1.664822 0.534760 0.9080001E-02 0.3535670E-01 0.1003968E-02 0.7702256E+00 -0.1453464E+01 0.7027476E-02 -0.5215777E-02 0.1811698E-02
56 -2.169929 -1.108107 -1.343343 0.2788534E-01 0.1130487E+00 0.1775728E-01 0.1563055E+01 -0.4607751E+01 0.2620400E-01 -0.2414583E-01 0.2058166E-02
59 -2.900377 0.169063 0.173689 0.5284489E-02 0.2189421E-01 0.5264704E-03 0.5046096E+00 -0.2532397E+01 0.4109369E-02 -0.2745186E-02 0.1364183E-02
61 -1.667591 0.527929 -0.536995 0.8646736E-02 0.3376731E-01 0.9172163E-03 0.7433676E+00 -0.1455193E+01 0.6673783E-02 -0.4905737E-02 0.1768046E-02
62 -0.557588 -0.511167 1.672934 0.8729425E-02 0.3390245E-01 0.9327164E-03 0.7522430E+00 -0.1465336E+01 0.6713028E-02 -0.4950444E-02 0.1762584E-02
65 -1.409844 -1.051373 -2.163338 0.2744965E-01 0.1097707E+00 0.1570574E-01 0.1568031E+01 -0.3160427E+01 0.2546695E-01 -0.2349122E-01 0.1975729E-02
67 -2.895094 -0.166351 -0.164552 0.5303437E-02 0.2193440E-01 0.5421782E-03 0.5066988E+00 -0.2889804E+01 0.4118822E-02 -0.2754044E-02 0.1364778E-02
75 0.542007 -1.669120 -0.529032 0.8790252E-02 0.3413256E-01 0.9486594E-03 0.7558689E+00 -0.1469352E+01 0.6763750E-02 -0.4994359E-02 0.1769391E-02
76 -2.172802 1.133051 1.320801 0.2797203E-01 0.1140715E+00 0.1854226E-01 0.1557073E+01 -0.5888456E+01 0.2641266E-01 -0.2430744E-01 0.2105222E-02
77 -0.529831 -1.663901 0.526261 0.9163925E-02 0.3582221E-01 0.1026783E-02 0.7719634E+00 -0.1449504E+01 0.7122594E-02 -0.5289637E-02 0.1832958E-02
79 -0.532562 0.540965 -1.672113 0.8379821E-02 0.3236419E-01 0.8567510E-03 0.7361047E+00 -0.1474557E+01 0.6386675E-02 -0.4682302E-02 0.1704373E-02
83 -1.659979 -0.522407 0.545623 0.8737551E-02 0.3394634E-01 0.9361532E-03 0.7524362E+00 -0.1466584E+01 0.6721993E-02 -0.4957400E-02 0.1764593E-02
84 -1.740554 -1.739545 1.748229 0.1217440E-01 0.6132853E-01 0.2503103E-02 0.7239299E+00 -0.1251894E+01 0.1207132E-01 -0.8810508E-02 0.3260813E-02
85 -1.158718 2.172836 1.302867 0.2955874E-01 0.1210039E+00 0.2123738E-01 0.1609250E+01 -0.7028379E+01 0.2828089E-01 -0.2631079E-01 0.1970094E-02
86 0.176603 -0.180894 2.896579 0.5442125E-02 0.2236919E-01 0.5508711E-03 0.5186930E+00 -0.2580741E+01 0.4211647E-02 -0.2830995E-02 0.1380652E-02
90 -1.396212 1.074224 2.163842 0.2755917E-01 0.1105595E+00 0.1628746E-01 0.1567211E+01 -0.3506016E+01 0.2564617E-01 -0.2365246E-01 0.1993705E-02
91 0.542976 -0.522047 -1.656948 0.8913362E-02 0.3466858E-01 0.9775303E-03 0.7616340E+00 -0.1468172E+01 0.6878295E-02 -0.5089446E-02 0.1788850E-02
92 -0.163153 -0.138131 -2.899170 0.5297160E-02 0.2166313E-01 0.5433526E-03 0.5120321E+00 -0.3412466E+01 0.4072697E-02 -0.2729612E-02 0.1343085E-02
93 -1.750492 1.741152 -1.752931 0.1201246E-01 0.6042327E-01 0.2429677E-02 0.7185587E+00 -0.1250127E+01 0.1187961E-01 -0.8653410E-02 0.3226203E-02
97 -0.130645 -2.887938 -0.155157 0.5393252E-02 0.2211899E-01 0.5671535E-03 0.5167326E+00 -0.3516633E+01 0.4162731E-02 -0.2795715E-02 0.1367015E-02
98 -1.183909 -2.167079 -1.265182 0.2951070E-01 0.1214819E+00 0.2162896E-01 0.1598580E+01 -0.8523604E+01 0.2833858E-01 -0.2630669E-01 0.2031887E-02
101 -0.136813 2.886168 0.137142 0.5448820E-02 0.2221469E-01 0.5919532E-03 0.5233717E+00 -0.5073581E+01 0.4186888E-02 -0.2820103E-02 0.1366785E-02
104 -0.192660 0.172217 2.903229 0.5429431E-02 0.2239123E-01 0.5465662E-03 0.5161697E+00 -0.2444462E+01 0.4213441E-02 -0.2829075E-02 0.1384366E-02
106 1.661715 0.515757 0.555323 0.8969292E-02 0.3474273E-01 0.9906998E-03 0.7679734E+00 -0.1479153E+01 0.6902183E-02 -0.5118685E-02 0.1783498E-02
110 -0.508550 1.669017 -0.548812 0.8836190E-02 0.3437190E-01 0.9618696E-03 0.7571549E+00 -0.1469250E+01 0.6813018E-02 -0.5033062E-02 0.1779956E-02
115 2.166245 -1.378480 1.099169 0.2699866E-01 0.1088204E+00 0.1661297E-01 0.1538649E+01 -0.4957022E+01 0.2511326E-01 -0.2302141E-01 0.2091849E-02
123 0.179631 0.194787 -2.901061 0.5242571E-02 0.2169318E-01 0.5054988E-03 0.5025707E+00 -0.2314995E+01 0.4069794E-02 -0.2716294E-02 0.1353500E-02
127 0.537046 0.523666 1.665575 0.8961711E-02 0.3471285E-01 0.9843370E-03 0.7675520E+00 -0.1473197E+01 0.6895639E-02 -0.5113064E-02 0.1782574E-02
134 1.761046 -1.736181 -1.741966 0.1201316E-01 0.6039811E-01 0.2426000E-02 0.7189278E+00 -0.1246741E+01 0.1187560E-01 -0.8651665E-02 0.3223931E-02
135 0.195067 -2.886082 0.173633 0.5347238E-02 0.2222207E-01 0.5322362E-03 0.5070427E+00 -0.2385571E+01 0.4173159E-02 -0.2790800E-02 0.1382358E-02
136 2.908376 -0.194423 0.185508 0.5242623E-02 0.2175900E-01 0.5022545E-03 0.5010586E+00 -0.2212313E+01 0.4080772E-02 -0.2721795E-02 0.1358978E-02
138 0.173932 2.895354 -0.184193 0.5372881E-02 0.2220238E-01 0.5261771E-03 0.5115552E+00 -0.2273152E+01 0.4173635E-02 -0.2796676E-02 0.1376959E-02
145 1.410843 -1.061114 2.168625 0.2818169E-01 0.1133739E+00 0.1673379E-01 0.1586275E+01 -0.3132983E+01 0.2638908E-01 -0.2443468E-01 0.1954402E-02
150 1.739469 1.734840 1.746336 0.1215530E-01 0.6121962E-01 0.2490538E-02 0.7233220E+00 -0.1247573E+01 0.1204833E-01 -0.8791760E-02 0.3256573E-02
156 1.680016 -0.555898 -0.515405 0.8531592E-02 0.3286178E-01 0.8889107E-03 0.7469740E+00 -0.1482492E+01 0.6499751E-02 -0.4784057E-02 0.1715695E-02
157 1.318580 -2.182859 1.141058 0.2812134E-01 0.1148277E+00 0.1875887E-01 0.1560605E+01 -0.5785832E+01 0.2660466E-01 -0.2450238E-01 0.2102279E-02
158 1.385679 1.087703 -2.167216 0.2687075E-01 0.1081557E+00 0.1625400E-01 0.1535901E+01 -0.4562082E+01 0.2494748E-01 -0.2285602E-01 0.2091458E-02
159 1.047113 2.161711 -1.420236 0.2737201E-01 0.1092230E+00 0.1519548E-01 0.1568473E+01 -0.2889004E+01 0.2534188E-01 -0.2337802E-01 0.1963862E-02
166 2.895520 0.155664 -0.159728 0.5310047E-02 0.2184652E-01 0.5484419E-03 0.5097940E+00 -0.3340984E+01 0.4105138E-02 -0.2748646E-02 0.1356493E-02
168 2.181793 1.112749 -1.335800 0.2845109E-01 0.1159150E+00 0.1871759E-01 0.1576297E+01 -0.4675426E+01 0.2693236E-01 -0.2488597E-01 0.2046398E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -1.761695 -0.531469 -1.714304 0.4201532E-01 0.1773402E+00 0.7246027E-01 0.1973113E+01 0.1034768E-01 0.4413638E-01 -0.4393771E-01 0.1986696E-03
57 1.706413 1.748784 -0.533854 0.4959346E-01 0.2028107E+00 0.1008902E+00 0.2274554E+01 0.1316092E-01 0.5302279E-01 -0.5534290E-01 -0.2320106E-02
58 -1.702393 -1.741433 -0.528320 0.4820355E-01 0.1961353E+00 0.9360132E-01 0.2243136E+01 0.1379156E-01 0.5102082E-01 -0.5300780E-01 -0.1986983E-02
63 -1.953507 -3.001020 -0.861921 0.1447450E+00 0.5708607E+00 0.1111769E+01 0.4816768E+01 0.4032275E-01 0.2097144E+00 -0.2767137E+00 -0.6699925E-01
64 -3.017105 -0.861577 -1.969626 0.1385143E+00 0.5428604E+00 0.9909550E+00 0.4707055E+01 0.5587491E-01 0.1969465E+00 -0.2581778E+00 -0.6123137E-01
68 -3.145594 3.248584 -0.066256 0.2517227E+00 0.9181449E+00 0.3424415E+01 0.7531922E+01 0.2519631E-02 0.4411656E+00 -0.6527950E+00 -0.2116294E+00
69 -2.901615 -0.014613 -0.011327 0.5331897E-02 0.2144608E-01 0.6339035E-03 0.5228795E+00 0.2878801E+01 0.4041584E-02 -0.2721649E-02 0.1319935E-02
70 -3.021128 0.865714 1.969663 0.1441253E+00 0.5649319E+00 0.1080803E+01 0.4832637E+01 0.6214348E-01 0.2079100E+00 -0.2745869E+00 -0.6667697E-01
71 -2.799133 -0.560783 1.791920 0.1322444E+00 0.5560800E+00 0.9545746E+00 0.4253744E+01 0.1458720E-01 0.1912392E+00 -0.2434585E+00 -0.5221925E-01
72 -3.257404 -0.051962 3.158783 0.2421565E+00 0.8623013E+00 0.3099031E+01 0.7518209E+01 0.2826108E-03 0.4138403E+00 -0.6121052E+00 -0.1982649E+00
73 -3.258773 0.066877 -3.153350 0.2420896E+00 0.8619365E+00 0.3097074E+01 0.7517927E+01 0.6423182E-03 0.4136551E+00 -0.6118260E+00 -0.1981709E+00
74 -2.807446 0.569550 -1.786019 0.1393524E+00 0.5868487E+00 0.1070338E+01 0.4398226E+01 0.2008942E-01 0.2053537E+00 -0.2639952E+00 -0.5864150E-01
78 -3.148949 -3.236708 0.068012 0.2523088E+00 0.9193833E+00 0.3438610E+01 0.7550989E+01 0.1300948E-02 0.4424911E+00 -0.6551364E+00 -0.2126453E+00
81 -2.969475 -2.015390 -0.843712 0.1341001E+00 0.5266940E+00 0.9386694E+00 0.4596597E+01 0.2856423E-01 0.1886573E+00 -0.2456412E+00 -0.5698383E-01
82 -2.751667 -1.827621 0.558718 0.1394521E+00 0.5847756E+00 0.1087074E+01 0.4419088E+01 0.9756105E-02 0.2051365E+00 -0.2640792E+00 -0.5894264E-01
87 -2.032195 -0.834067 -2.973676 0.1220882E+00 0.4764152E+00 0.7484083E+00 0.4345937E+01 0.3601529E-01 0.1656721E+00 -0.2122405E+00 -0.4656834E-01
88 -1.850361 -0.542918 2.765383 0.1169395E+00 0.4891960E+00 0.7282723E+00 0.3939115E+01 0.5127979E-02 0.1618243E+00 -0.2013496E+00 -0.3952531E-01
89 -1.855183 0.556317 -2.762620 0.1219669E+00 0.5074899E+00 0.7943438E+00 0.4073073E+01 0.4063880E-02 0.1707085E+00 -0.2145445E+00 -0.4383599E-01
94 -2.033201 0.846636 2.979393 0.1284262E+00 0.5010287E+00 0.8367910E+00 0.4496142E+01 0.4120464E-01 0.1773671E+00 -0.2294771E+00 -0.5210995E-01
96 -1.765951 -2.788794 0.571421 0.1482177E+00 0.6248864E+00 0.1245108E+01 0.4577680E+01 0.1108933E-01 0.2233365E+00 -0.2904514E+00 -0.6711490E-01
99 -0.058460 2.892694 0.056423 0.5453064E-02 0.2190608E-01 0.6432113E-03 0.5314341E+00 0.4826377E+01 0.4136082E-02 -0.2795643E-02 0.1340438E-02
100 -1.772037 2.796009 -0.575453 0.1586674E+00 0.6657338E+00 0.1433530E+01 0.4813476E+01 0.1909763E-01 0.2444762E+00 -0.3225190E+00 -0.7804277E-01
102 -1.959961 3.010037 0.870568 0.1493187E+00 0.5876312E+00 0.1187586E+01 0.4928318E+01 0.4529255E-01 0.2186066E+00 -0.2903054E+00 -0.7169880E-01
105 -1.761613 0.548002 1.717298 0.4201955E-01 0.1776856E+00 0.7253116E-01 0.1969609E+01 0.1115051E-01 0.4419639E-01 -0.4397138E-01 0.2250029E-03
107 -0.845385 -2.962096 -2.018039 0.1366477E+00 0.5375063E+00 0.9780911E+00 0.4647649E+01 0.2952149E-01 0.1936736E+00 -0.2529705E+00 -0.5929699E-01
108 -1.698465 1.755028 0.527332 0.4851526E-01 0.1978577E+00 0.9540071E-01 0.2247626E+01 0.1377832E-01 0.5150588E-01 -0.5354733E-01 -0.2041446E-02
109 -0.849192 2.963018 2.024896 0.1319768E+00 0.5194486E+00 0.9066766E+00 0.4538371E+01 0.2568019E-01 0.1848019E+00 -0.2397416E+00 -0.5493972E-01
111 -0.867889 1.955597 3.016864 0.1458002E+00 0.5731556E+00 0.1127449E+01 0.4855911E+01 0.4273743E-01 0.2114923E+00 -0.2796957E+00 -0.6820340E-01
112 1.840809 0.543214 2.751850 0.1182950E+00 0.4935620E+00 0.7446485E+00 0.3979994E+01 0.3477768E-02 0.1641092E+00 -0.2048280E+00 -0.4071873E-01
113 -0.010704 -2.892903 -0.034321 0.5407545E-02 0.2175290E-01 0.6438323E-03 0.5277518E+00 0.3387765E+01 0.4103821E-02 -0.2769419E-02 0.1334403E-02
114 -0.872294 -1.951971 -3.018376 0.1517736E+00 0.5964094E+00 0.1230009E+01 0.4989561E+01 0.4735554E-01 0.2233941E+00 -0.2976859E+00 -0.7429177E-01
116 -0.535864 -1.700944 -1.747593 0.4828854E-01 0.1970293E+00 0.9431661E-01 0.2239524E+01 0.1219191E-01 0.5122371E-01 -0.5319010E-01 -0.1966387E-02
117 -0.578082 -1.770682 2.803530 0.1563832E+00 0.6569772E+00 0.1392733E+01 0.4761163E+01 0.1767994E-01 0.2398285E+00 -0.3154127E+00 -0.7558422E-01
118 -0.545858 2.748039 -1.854484 0.1128950E+00 0.4715736E+00 0.6736374E+00 0.3853493E+01 0.7416340E-02 0.1543125E+00 -0.1907316E+00 -0.3641910E-01
119 1.772082 0.521613 -1.698141 0.4363204E-01 0.1837259E+00 0.7919390E-01 0.2028237E+01 0.1504613E-01 0.4614763E-01 -0.4636379E-01 -0.2161583E-03
120 -0.039233 -0.017782 -2.903125 0.5312470E-02 0.2125321E-01 0.6201015E-03 0.5244243E+00 0.3178081E+01 0.4006605E-02 -0.2699909E-02 0.1306697E-02
121 -0.464390 -0.470941 -0.467044 0.1862710E+00 0.5143534E+00 0.1379188E+01 0.8139420E+01 0.2394049E-02 0.2601647E+00 -0.3917410E+00 -0.1315763E+00
125 0.524257 -1.703187 1.756483 0.4992468E-01 0.2039881E+00 0.1024836E+00 0.2286654E+01 0.1490672E-01 0.5343345E-01 -0.5586987E-01 -0.2436416E-02
126 -0.465057 0.476585 0.470712 0.1860637E+00 0.5133388E+00 0.1373797E+01 0.8140392E+01 0.2656387E-02 0.2596723E+00 -0.3910098E+00 -0.1313376E+00
129 -0.530325 1.707782 1.745850 0.4835484E-01 0.1969127E+00 0.9446033E-01 0.2245980E+01 0.1145430E-01 0.5124637E-01 -0.5326457E-01 -0.2018195E-02
130 0.000510 -0.012971 2.905700 0.5484809E-02 0.2186865E-01 0.6661654E-03 0.5375188E+00 0.2489849E+01 0.4134560E-02 -0.2801956E-02 0.1332604E-02
131 -0.570642 1.784852 -2.814611 0.1415976E+00 0.5918845E+00 0.1100952E+01 0.4478536E+01 0.2241976E-01 0.2090964E+00 -0.2702217E+00 -0.6112531E-01
132 -0.548397 -2.748120 1.830882 0.1328030E+00 0.5581671E+00 0.9804577E+00 0.4267715E+01 0.9384750E-02 0.1922819E+00 -0.2450221E+00 -0.5274016E-01
133 -0.066860 -3.143600 3.249457 0.2515522E+00 0.9202542E+00 0.3427508E+01 0.7506179E+01 0.1741720E-02 0.4411921E+00 -0.6523206E+00 -0.2111285E+00
139 -0.056004 3.143650 -3.266064 0.2413378E+00 0.8604658E+00 0.3079960E+01 0.7491841E+01 0.3399116E-03 0.4120140E+00 -0.6089115E+00 -0.1968975E+00
140 0.064971 3.145539 3.249252 0.2520155E+00 0.9187530E+00 0.3431375E+01 0.7541538E+01 0.2035469E-02 0.4418260E+00 -0.6539637E+00 -0.2121377E+00
142 0.482736 0.470543 -0.463762 0.1880609E+00 0.5211334E+00 0.1411224E+01 0.8162596E+01 0.2440426E-02 0.2640973E+00 -0.3979112E+00 -0.1338139E+00
143 2.904426 0.033980 -0.039301 0.5325389E-02 0.2139035E-01 0.6275759E-03 0.5231755E+00 0.3019596E+01 0.4031347E-02 -0.2715105E-02 0.1316241E-02
144 0.845371 -2.968968 2.026672 0.1259142E+00 0.4947510E+00 0.8186642E+00 0.4405729E+01 0.2038737E-01 0.1732810E+00 -0.2228742E+00 -0.4959320E-01
146 0.554641 -2.747831 -1.838887 0.1291938E+00 0.5413501E+00 0.9209871E+00 0.4202789E+01 0.1391398E-01 0.1850242E+00 -0.2347109E+00 -0.4968667E-01
147 0.568310 1.768439 2.796746 0.1538512E+00 0.6457800E+00 0.1341909E+01 0.4713713E+01 0.1577263E-01 0.2344642E+00 -0.3074835E+00 -0.7301924E-01
148 0.868196 1.966221 -3.027735 0.1498900E+00 0.5840247E+00 0.1172406E+01 0.4990411E+01 0.6712838E-01 0.2187759E+00 -0.2915457E+00 -0.7276974E-01
149 0.544659 1.706479 -1.765892 0.4179826E-01 0.1760525E+00 0.7143526E-01 0.1970461E+01 0.1323713E-01 0.4379644E-01 -0.4357976E-01 0.2166812E-03
151 0.551882 2.752713 1.833847 0.1350660E+00 0.5681294E+00 0.1018645E+01 0.4312636E+01 0.9392189E-02 0.1967772E+00 -0.2515221E+00 -0.5474487E-01
152 0.838657 2.967659 -2.035076 0.1190238E+00 0.4625966E+00 0.7060139E+00 0.4290098E+01 0.3037103E-01 0.1597905E+00 -0.2039318E+00 -0.4414132E-01
153 0.564242 -1.766064 -2.794052 0.1495957E+00 0.6279871E+00 0.1264291E+01 0.4625878E+01 0.1447667E-01 0.2257058E+00 -0.2944149E+00 -0.6870905E-01
154 0.868177 -1.959146 3.016002 0.1513221E+00 0.5937993E+00 0.1220360E+01 0.4986672E+01 0.4933536E-01 0.2223450E+00 -0.2962402E+00 -0.7389516E-01
155 2.032951 -0.846226 2.964643 0.1213358E+00 0.4719401E+00 0.7370207E+00 0.4342182E+01 0.3463407E-01 0.1640421E+00 -0.2100992E+00 -0.4605707E-01
160 1.705522 -1.775889 0.545604 0.4237149E-01 0.1785182E+00 0.7374572E-01 0.1987866E+01 0.1211721E-01 0.4453928E-01 -0.4444902E-01 0.9025686E-04
161 1.766864 2.797953 0.567897 0.1464849E+00 0.6188254E+00 0.1216701E+01 0.4532797E+01 0.1167870E-01 0.2200130E+00 -0.2853196E+00 -0.6530662E-01
162 3.142675 3.251017 0.053456 0.2517356E+00 0.9206809E+00 0.3432310E+01 0.7511817E+01 0.1519911E-02 0.4416129E+00 -0.6530556E+00 -0.2114427E+00
163 1.950758 3.020891 -0.870712 0.1545670E+00 0.6083487E+00 0.1281388E+01 0.5042608E+01 0.5178359E-01 0.2292108E+00 -0.3063344E+00 -0.7712362E-01
164 1.846497 -0.553618 -2.743955 0.1226700E+00 0.5125004E+00 0.8076839E+00 0.4072080E+01 0.1780271E-02 0.1723727E+00 -0.2166203E+00 -0.4424758E-01
165 1.755714 -0.540258 1.714850 0.4364150E-01 0.1841822E+00 0.7931649E-01 0.2023943E+01 0.8060001E-02 0.4622930E-01 -0.4641304E-01 -0.1837470E-03
167 2.036138 0.832974 -2.960203 0.1128263E+00 0.4376003E+00 0.6271666E+00 0.4148452E+01 0.2711384E-01 0.1485735E+00 -0.1877470E+00 -0.3917347E-01
169 1.968854 -3.030815 0.873123 0.1459159E+00 0.5717086E+00 0.1110598E+01 0.4874641E+01 0.6428380E-01 0.2114046E+00 -0.2798819E+00 -0.6847739E-01
170 1.789648 -2.806616 -0.567019 0.1406738E+00 0.5932781E+00 0.1093916E+01 0.4419539E+01 0.2210462E-01 0.2081303E+00 -0.2679411E+00 -0.5981081E-01
171 2.745777 1.836445 0.544218 0.1307016E+00 0.5471791E+00 0.9428795E+00 0.4239214E+01 0.1130672E-01 0.1878469E+00 -0.2388990E+00 -0.5105212E-01
172 2.815353 -0.581119 -1.774952 0.1491395E+00 0.6242611E+00 0.1232337E+01 0.4629863E+01 0.2742714E-01 0.2244703E+00 -0.2928754E+00 -0.6840505E-01
173 3.020761 -0.864411 1.961517 0.1418843E+00 0.5531999E+00 0.1040915E+01 0.4807893E+01 0.6078705E-01 0.2030219E+00 -0.2677438E+00 -0.6472192E-01
174 3.148528 -3.267952 -0.051982 0.2418196E+00 0.8631893E+00 0.3095890E+01 0.7493069E+01 0.1445208E-02 0.4133623E+00 -0.6109272E+00 -0.1975649E+00
175 2.796848 0.567392 1.777721 0.1394707E+00 0.5874974E+00 0.1072218E+01 0.4399589E+01 0.1907842E-01 0.2056140E+00 -0.2643537E+00 -0.5873968E-01
176 3.019277 0.859090 -1.960289 0.1371746E+00 0.5357996E+00 0.9678791E+00 0.4692455E+01 0.5620510E-01 0.1940589E+00 -0.2541679E+00 -0.6010901E-01
177 2.967011 2.027903 -0.853439 0.1348356E+00 0.5281971E+00 0.9483012E+00 0.4625493E+01 0.2964325E-01 0.1898317E+00 -0.2476141E+00 -0.5778239E-01
178 2.971320 -2.039498 0.842964 0.1217711E+00 0.4714013E+00 0.7402200E+00 0.4373168E+01 0.3501086E-01 0.1644634E+00 -0.2110765E+00 -0.4661311E-01
179 -2.755194 1.832844 -0.555187 0.1317938E+00 0.5511536E+00 0.9602777E+00 0.4267421E+01 0.1300874E-01 0.1898591E+00 -0.2419298E+00 -0.5207072E-01
180 -2.968131 2.016643 0.838746 0.1271498E+00 0.4990614E+00 0.8342290E+00 0.4439345E+01 0.2167794E-01 0.1754896E+00 -0.2262139E+00 -0.5072428E-01
181 0.054844 -3.142474 -3.250889 0.2520499E+00 0.9190209E+00 0.3433126E+01 0.7541054E+01 0.1879580E-02 0.4419363E+00 -0.6541173E+00 -0.2121810E+00
182 0.469629 -0.476465 0.479946 0.1876823E+00 0.5200576E+00 0.1404341E+01 0.8152057E+01 0.2847317E-02 0.2633237E+00 -0.3966331E+00 -0.1333093E+00
183 2.763489 -1.858062 -0.541188 0.1140177E+00 0.4723308E+00 0.6832027E+00 0.3911299E+01 0.7136289E-02 0.1556979E+00 -0.1933131E+00 -0.3761522E-01
184 3.255396 -0.077630 -3.138147 0.2412412E+00 0.8626967E+00 0.3083914E+01 0.7467483E+01 0.1674869E-02 0.4122067E+00 -0.6087392E+00 -0.1965325E+00
185 3.252064 0.063026 3.141650 0.2414613E+00 0.8636189E+00 0.3090361E+01 0.7470855E+01 0.4493002E-03 0.4127686E+00 -0.6096325E+00 -0.1968639E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
60 -1.105287 1.097550 -1.129277 0.5083534E-02 0.1972186E-01 0.1416617E-03 0.5251395E+00 -0.8118624E-01 0.3718508E-02 -0.2506549E-02 0.1211958E-02
66 -1.117599 -1.088147 1.124235 0.5235567E-02 0.2037264E-01 0.1504565E-03 0.5339559E+00 -0.1042676E+00 0.3848694E-02 -0.2604227E-02 0.1244466E-02
80 -2.320659 0.005820 0.005345 0.4621481E-02 0.1892580E-01 0.1713828E-03 0.4668681E+00 -0.3092083E+00 0.3522461E-02 -0.2313471E-02 0.1208990E-02
95 0.017110 2.329185 -0.022783 0.4765433E-02 0.1944431E-01 0.1829259E-03 0.4782532E+00 -0.3226482E+00 0.3628189E-02 -0.2395301E-02 0.1232888E-02
103 1.115692 1.102477 1.120175 0.5315765E-02 0.2065186E-01 0.1541318E-03 0.5402526E+00 -0.8531223E-01 0.3906861E-02 -0.2650757E-02 0.1256104E-02
122 0.000381 0.026835 -2.320562 0.4597029E-02 0.1869198E-01 0.1674428E-03 0.4685471E+00 -0.3327441E+00 0.3480250E-02 -0.2287504E-02 0.1192745E-02
124 0.016885 -2.331770 -0.007504 0.4749301E-02 0.1945809E-01 0.1845999E-03 0.4752212E+00 -0.2983777E+00 0.3628303E-02 -0.2392082E-02 0.1236220E-02
128 -0.021387 0.005915 2.321021 0.4741616E-02 0.1928243E-01 0.1769975E-03 0.4782577E+00 -0.3173879E+00 0.3597988E-02 -0.2375367E-02 0.1222621E-02
137 2.330735 -0.038969 0.024034 0.4621454E-02 0.1884623E-01 0.1721548E-03 0.4688347E+00 -0.3606080E+00 0.3509195E-02 -0.2306833E-02 0.1202362E-02
141 1.135829 -1.109749 -1.095514 0.5157384E-02 0.1998907E-01 0.1451382E-03 0.5307252E+00 -0.4476198E-01 0.3773541E-02 -0.2549814E-02 0.1223727E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 125 1 13 2.367545 2.369298 30
2 117 1 24 1.895766 1.896216 27
3 132 1 26 1.960149 1.960506 27
4 154 1 33 1.921007 1.921670 26
5 144 1 39 1.993905 1.994572 28
6 133 1 41 1.725936 1.725941 23
7 116 2 14 2.382239 2.383993 30
8 153 2 21 1.912989 1.913468 25
9 146 2 28 1.971280 1.971668 25
10 114 2 36 1.919388 1.920036 28
11 107 2 37 1.961012 1.961681 28
12 181 2 42 1.725248 1.725250 21
13 149 3 15 2.421751 2.423319 27
14 131 3 23 1.910575 1.911179 28
15 118 3 25 2.002018 2.002628 29
16 148 3 34 1.900454 1.901207 24
17 152 3 40 1.993712 1.994603 26
18 139 3 43 1.714732 1.714748 23
19 129 4 16 2.382188 2.383903 31
20 147 4 22 1.902339 1.902803 26
21 151 4 27 1.953321 1.953682 26
22 111 4 35 1.935250 1.935927 27
23 109 4 38 1.974942 1.975620 27
24 140 4 44 1.725310 1.725316 24
25 160 5 13 2.416311 2.417880 27
26 183 5 18 1.998917 1.999478 23
27 170 5 28 1.912327 1.912878 23
28 178 5 29 1.985414 1.986248 23
29 169 5 39 1.910307 1.911079 23
30 174 5 45 1.713939 1.713954 21
31 57 6 15 2.370288 2.372084 32
32 171 6 20 1.967006 1.967392 23
33 161 6 27 1.920522 1.920955 25
34 177 6 31 1.967067 1.967699 23
35 163 6 40 1.912093 1.912742 25
36 162 6 46 1.725650 1.725655 22
37 108 7 16 2.380153 2.381884 30
38 179 7 19 1.963595 1.963955 23
39 100 7 25 1.890297 1.890743 28
40 180 7 32 1.990223 1.990891 23
41 102 7 38 1.925499 1.926163 28
42 68 7 47 1.725736 1.725741 23
43 58 8 14 2.383639 2.385382 30
44 82 8 17 1.941201 1.941627 27
45 96 8 26 1.916289 1.916716 27
46 81 8 30 1.968889 1.969551 28
47 63 8 37 1.937749 1.938441 27
48 78 8 48 1.724893 1.724896 22
49 55 9 14 2.419733 2.421290 30
50 74 9 19 1.916262 1.916836 27
51 89 9 23 1.971448 1.972013 27
52 64 9 30 1.931315 1.932139 27
53 87 9 36 1.983033 1.983912 28
54 73 9 49 1.713585 1.713597 23
55 105 10 16 2.419726 2.421285 31
56 71 10 17 1.937241 1.937810 27
57 88 10 24 1.987546 1.988124 27
58 70 10 32 1.915286 1.916087 27
59 94 10 35 1.962428 1.963260 29
60 72 10 50 1.713460 1.713476 23
61 165 11 13 2.403884 2.405671 27
62 175 11 20 1.915989 1.916534 23
63 112 11 22 1.983377 1.983940 28
64 173 11 29 1.922461 1.923243 23
65 155 11 33 1.986196 1.987069 25
66 185 11 51 1.714498 1.714511 21
67 119 12 15 2.403842 2.405674 30
68 172 12 18 1.890203 1.890774 23
69 164 12 21 1.968586 1.969086 25
70 176 12 31 1.935591 1.936424 23
71 167 12 34 2.016355 2.017220 25
72 184 12 52 1.714874 1.714887 21
73 182 13 53 1.694089 1.694091 21
74 121 14 53 1.697274 1.697278 22
75 142 15 53 1.693226 1.693230 25
76 126 16 53 1.697792 1.697794 22
77 69 17 19 3.264723 3.273344 35
78 143 18 20 3.264225 3.274943 35
79 120 21 23 3.268397 3.278196 35
80 130 22 24 3.256185 3.265062 35
81 99 25 27 3.262504 3.275963 35
82 113 26 28 3.262802 3.272650 35

Timing

Factor
Cpu 240042.36
System 658.79
Elapsed 242057.46


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