GENERAL INFO

Title: /AsTaW As01Ta03W08O39-0H-iso-241922
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114733
Program: ADF 2019
Author: Buils, Jordi
Formula: AsO39Ta3W8
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: -10
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 1.49
System 0.07
Elapsed 3.68

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.69
System 0.09
Elapsed 3.42

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.99
System 0.06
Elapsed 1.41

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.69
System 0.08
Elapsed 3.15

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -362.4041 eV
Kinetic Energy 412.3460 eV
Coulomb (Steric+OrbInt) Energy 28.6174 eV
XC Energy -424.1961 eV
Solvation -119.0201 eV
Total Bonding Energy -464.6569 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000061986
Orthogonalized Fragments: 0.00040997632541
SCF: 0.00030761931975

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
-0.95024471 -1.79754227 0.91787304 2.23083261

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.66977318 28.20088090 27.67060048 3.57855451 -17.35442785 25.09121867

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.455050 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.557 41.796 237.099 328.451
Internal Energy (kcal.mol-1): 0.889 0.889 117.122 118.900
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 216.887 222.849
G (kJ.mol-1 // kcal.mol-1) -44742.3 // -10693.7

QTAIM

Geometry in the CP search

Atom x y z
W 0.099019 -0.010128 3.576974
W 0.122029 -0.006228 -3.562174
W 2.581401 -1.856789 1.873965
W 2.597213 1.757928 -1.887444
W -2.587875 1.882979 -1.708868
W -2.596507 -1.971074 1.731864
W -2.557418 -2.010739 -1.716087
W 2.582556 1.759784 1.890268
As -0.096699 -0.096800 -0.015031
Ta -0.132429 3.653305 0.002213
Ta -2.587594 1.902297 1.734772
Ta 2.573747 -1.919782 -1.897896
O 0.929505 -0.089691 1.368811
O -1.078852 -1.484464 -0.022628
O 0.954754 -0.093204 -1.376109
O -0.986182 1.380244 -0.002815
O -2.965844 0.011246 1.589449
O 3.072141 -1.664336 0.056421
O -2.981564 0.077999 -1.583786
O 3.087702 1.729084 0.006346
O 1.541045 -3.377680 -1.643051
O 1.198480 2.965318 1.343793
O -1.163835 -1.307266 -2.919860
O -1.120063 1.330048 3.024023
O -1.121393 1.331459 -2.917921
O -1.153396 -1.322492 2.968951
O 1.174407 2.922368 -1.332558
O 1.470445 -3.203544 1.643062
O 3.426352 0.104140 2.131593
O -3.509216 -2.159923 -0.008918
O 3.459625 0.146815 -2.141211
O -3.499623 2.246754 -0.054751
O 1.511184 1.381040 3.481445
O 1.510643 -1.308039 -3.571149
O -1.533026 3.581138 1.391192
O -1.917167 -3.659220 -1.727658
O -1.870756 -3.596901 1.689643
O -1.551672 3.519990 -1.414367
O 1.572730 -1.281719 3.515250
O 1.502961 1.383146 -3.491663
O -0.174940 -0.027874 5.317383
O 4.088130 -2.635189 -2.624016
O -0.252883 0.038242 -5.283300
O 0.243211 5.422834 -0.046778
O 3.999489 -2.639133 2.601244
O 3.755458 2.913806 -2.547673
O -3.771879 2.476308 -2.880531
O -3.961460 -2.261670 2.827732
O -3.938240 -2.190399 -2.815289
O -3.860967 2.510582 2.870062
O 3.776451 2.870230 2.557077

Total CPs

Type CP Number
3,-3 51
3,+1 35
3,-1 74
3,+3 10

CP type: (3,-3) Atom

CP # x y z rho
1 0.099019 -0.010128 3.576974 0.4361414E+07
2 0.122029 -0.006228 -3.562174 0.4361414E+07
3 2.581401 -1.856789 1.873965 0.4361415E+07
4 2.597213 1.757928 -1.887444 0.4361415E+07
5 -2.587875 1.882979 -1.708868 0.4361415E+07
6 -2.596507 -1.971074 1.731864 0.4361414E+07
7 -2.557418 -2.010739 -1.716087 0.4361415E+07
8 2.582556 1.759784 1.890268 0.4361415E+07
9 -0.096699 -0.096800 -0.015031 0.4276093E+05
10 -0.132429 3.653305 0.002213 0.3882647E+07
11 -2.587594 1.902297 1.734772 0.3882646E+07
12 2.573747 -1.919782 -1.897896 0.3882647E+07
13 0.929505 -0.089691 1.368811 0.3190460E+03
14 -1.078852 -1.484464 -0.022628 0.3190791E+03
15 0.954754 -0.093204 -1.376109 0.3190323E+03
16 -0.986182 1.380244 -0.002815 0.3189876E+03
17 -2.965844 0.011246 1.589449 0.3188681E+03
18 3.072141 -1.664336 0.056421 0.3188041E+03
19 -2.981564 0.077999 -1.583786 0.3189546E+03
20 3.087702 1.729084 0.006346 0.3188320E+03
21 1.541045 -3.377680 -1.643051 0.3191129E+03
22 1.198480 2.965318 1.343793 0.3188530E+03
23 -1.163835 -1.307266 -2.919860 0.3188246E+03
24 -1.120063 1.330048 3.024023 0.3188629E+03
25 -1.121393 1.331459 -2.917921 0.3188635E+03
26 -1.153396 -1.322492 2.968951 0.3188402E+03
27 1.174407 2.922368 -1.332558 0.3188606E+03
28 1.470445 -3.203544 1.643062 0.3192614E+03
29 3.426352 0.104140 2.131593 0.3189757E+03
30 -3.509216 -2.159923 -0.008918 0.3188666E+03
31 3.459625 0.146815 -2.141211 0.3190222E+03
32 -3.499623 2.246754 -0.054751 0.3188851E+03
33 1.511184 1.381040 3.481445 0.3188961E+03
34 1.510643 -1.308039 -3.571149 0.3188984E+03
35 -1.533026 3.581138 1.391192 0.3188565E+03
36 -1.917167 -3.659220 -1.727658 0.3192096E+03
37 -1.870756 -3.596901 1.689643 0.3191944E+03
38 -1.551672 3.519990 -1.414367 0.3188848E+03
39 1.572730 -1.281719 3.515250 0.3189024E+03
40 1.502961 1.383146 -3.491663 0.3188920E+03
41 -0.174940 -0.027874 5.317383 0.3192056E+03
42 4.088130 -2.635189 -2.624016 0.3190229E+03
43 -0.252883 0.038242 -5.283300 0.3192071E+03
44 0.243211 5.422834 -0.046778 0.3190611E+03
45 3.999489 -2.639133 2.601244 0.3191492E+03
46 3.755458 2.913806 -2.547673 0.3191865E+03
47 -3.771879 2.476308 -2.880531 0.3191744E+03
48 -3.961460 -2.261670 2.827732 0.3191605E+03
49 -3.938240 -2.190399 -2.815289 0.3191678E+03
50 -3.860967 2.510582 2.870062 0.3190597E+03
51 3.776451 2.870230 2.557077 0.3191974E+03

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
52 -1.659689 -0.022186 0.740535 0.1019549E-01 0.3787960E-01 0.1312692E-02 0.8720760E+00 -0.1637120E+01 0.7689679E-02 -0.5909458E-02 0.1780221E-02
55 -1.675214 -0.025920 -0.755737 0.1007124E-01 0.3817330E-01 0.1321167E-02 0.8478619E+00 -0.1621823E+01 0.7710786E-02 -0.5878248E-02 0.1832538E-02
57 -1.744133 0.009630 -2.450736 0.1198454E-01 0.5912898E-01 0.2339209E-02 0.7314450E+00 -0.1263877E+01 0.1165690E-01 -0.8531548E-02 0.3125349E-02
63 -2.943384 -0.410828 -0.014603 0.6053147E-02 0.2491929E-01 0.5087678E-03 0.5559634E+00 -0.1412060E+01 0.4730474E-02 -0.3231126E-02 0.1499349E-02
64 -0.640661 -0.862484 1.527613 0.8737349E-02 0.3374599E-01 0.9432460E-03 0.7568744E+00 -0.1489309E+01 0.6688560E-02 -0.4940622E-02 0.1747938E-02
66 -2.893062 0.400946 0.004693 0.6559370E-02 0.2661464E-01 0.7314551E-03 0.5951084E+00 -0.2068226E+01 0.5095716E-02 -0.3537770E-02 0.1557945E-02
70 -1.256519 2.435375 0.693220 0.2479382E-01 0.9173037E-01 0.1272568E-01 0.1583699E+01 -0.1655863E+02 0.2134145E-01 -0.1975030E-01 0.1591145E-02
71 1.676522 -0.816332 -0.008399 0.7719590E-02 0.3055257E-01 0.7193391E-03 0.6800733E+00 -0.1408218E+01 0.5957845E-02 -0.4277547E-02 0.1680298E-02
73 -1.734103 0.010205 2.494821 0.1180541E-01 0.5647902E-01 0.2134172E-02 0.7467832E+00 -0.1263046E+01 0.1117057E-01 -0.8221383E-02 0.2949186E-02
77 -2.221134 1.777975 0.200723 0.2480353E-01 0.9212303E-01 0.1067104E-01 0.1577978E+01 -0.2728517E+01 0.2141084E-01 -0.1979093E-01 0.1619916E-02
82 -2.012100 2.871631 0.007250 0.1175701E-01 0.4880384E-01 0.1261842E-02 0.8583295E+00 -0.1055262E+01 0.9879380E-02 -0.7557801E-02 0.2321579E-02
83 -0.167063 2.250649 2.003067 0.5229118E-02 0.2048691E-01 0.4564961E-03 0.5298882E+00 -0.2352454E+01 0.3866808E-02 -0.2611890E-02 0.1254918E-02
90 -0.582137 0.790482 1.570393 0.8041552E-02 0.3062009E-01 0.7287192E-03 0.7263956E+00 -0.1414664E+01 0.6030110E-02 -0.4405199E-02 0.1624912E-02
93 -0.191096 -2.717082 -1.989573 0.2370992E-02 0.8748694E-02 0.6357310E-04 0.3320626E+00 -0.1459195E+01 0.1579162E-02 -0.9711507E-03 0.6080114E-03
94 -2.267346 -1.800933 0.137004 0.3019762E-01 0.1236246E+00 0.2159730E-01 0.1632286E+01 -0.4975722E+01 0.2901204E-01 -0.2711794E-01 0.1894106E-02
95 -0.209449 -2.661324 2.012904 0.2720548E-02 0.1044381E-01 0.9076267E-04 0.3498227E+00 -0.1474126E+01 0.1892864E-02 -0.1174775E-02 0.7180894E-03
99 1.697885 0.753001 0.000605 0.6394115E-02 0.2438259E-01 0.4498279E-03 0.6225401E+00 -0.1387717E+01 0.4696230E-02 -0.3296811E-02 0.1399419E-02
102 -1.088527 2.536173 -0.574659 0.2548469E-01 0.9677047E-01 0.1206186E-01 0.1571578E+01 -0.2991380E+01 0.2246518E-01 -0.2073773E-01 0.1727443E-02
105 -0.602990 -0.832724 -1.536889 0.9700470E-02 0.3764295E-01 0.1203009E-02 0.8077013E+00 -0.1522035E+01 0.7540670E-02 -0.5670601E-02 0.1870068E-02
106 0.525171 1.503429 -0.839891 0.7741363E-02 0.2998812E-01 0.7029837E-03 0.6961341E+00 -0.1423730E+01 0.5867844E-02 -0.4238657E-02 0.1629187E-02
107 2.074437 0.029898 2.885938 0.1213375E-01 0.5762049E-01 0.1994022E-02 0.7662337E+00 -0.1171391E+01 0.1144303E-01 -0.8480937E-02 0.2962092E-02
109 -0.214320 -2.651253 1.200446 0.2499197E-02 0.9671687E-02 0.7032045E-04 0.3279279E+00 -0.1330678E+01 0.1744099E-02 -0.1070275E-02 0.6738233E-03
110 -0.551119 0.759724 -1.544199 0.9063203E-02 0.3512477E-01 0.9969565E-03 0.7729223E+00 -0.1458644E+01 0.6985325E-02 -0.5189458E-02 0.1795868E-02
112 2.213149 -0.414326 -1.749631 0.2098180E-01 0.7701617E-01 0.6214784E-02 0.1428135E+01 -0.1887190E+01 0.1741892E-01 -0.1558380E-01 0.1835120E-02
116 2.170064 -0.263962 1.728852 0.2365143E-01 0.9052315E-01 0.1065136E-01 0.1483483E+01 -0.3137899E+01 0.2068259E-01 -0.1873439E-01 0.1948197E-02
119 0.196902 1.970786 -2.217085 0.6059156E-02 0.2499493E-01 0.7058245E-03 0.5551983E+00 -0.2720088E+01 0.4744035E-02 -0.3239339E-02 0.1504696E-02
120 -0.214602 2.267751 -1.929807 0.5926948E-02 0.2414259E-01 0.5869636E-03 0.5540486E+00 -0.1911234E+01 0.4581105E-02 -0.3126563E-02 0.1454542E-02
127 0.529459 1.531185 0.839026 0.7274190E-02 0.2791116E-01 0.5977427E-03 0.6742326E+00 -0.1403759E+01 0.5435968E-02 -0.3894147E-02 0.1541821E-02
128 1.391536 0.759369 -2.260172 0.2472490E-01 0.9322511E-01 0.1109351E-01 0.1551092E+01 -0.2906479E+01 0.2156255E-01 -0.1981882E-01 0.1743728E-02
130 1.358422 0.746184 2.266921 0.2464159E-01 0.9360845E-01 0.1162490E-01 0.1536076E+01 -0.3401291E+01 0.2159265E-01 -0.1978318E-01 0.1809468E-02
131 1.787810 2.525595 0.006209 0.1203431E-01 0.5858184E-01 0.2280844E-02 0.7433939E+00 -0.1249607E+01 0.1157820E-01 -0.8510936E-02 0.3067263E-02
133 1.433780 -0.848674 2.250504 0.2773305E-01 0.1071018E+00 0.1506083E-01 0.1634855E+01 -0.3115714E+01 0.2514595E-01 -0.2351647E-01 0.1629488E-02
134 2.056445 -0.014337 -2.840734 0.1118234E-01 0.5051291E-01 0.1482948E-02 0.7628375E+00 -0.1116071E+01 0.1002437E-01 -0.7420504E-02 0.2603861E-02
141 1.497114 -0.934588 -2.223232 0.2472405E-01 0.9538294E-01 0.9722254E-02 0.1515916E+01 -0.1931729E+01 0.2192185E-01 -0.1999796E-01 0.1923889E-02
145 3.037790 0.028624 -0.148875 0.4389542E-02 0.1737877E-01 0.3449665E-03 0.4666160E+00 -0.2963088E+01 0.3234345E-02 -0.2123998E-02 0.1110347E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
53 -1.750224 1.606560 0.848144 0.4327526E-01 0.1841585E+00 0.8216479E-01 0.1995971E+01 0.3013511E-01 0.4600871E-01 -0.4597779E-01 0.3091731E-04
56 -0.196895 -3.504725 -1.687166 0.3343922E-02 0.1132572E-01 0.2369840E-03 0.4549612E+00 0.1262751E+00 0.2102318E-02 -0.1373206E-02 0.7291112E-03
58 -1.781921 -1.703627 -0.852152 0.5725720E-01 0.2276003E+00 0.1402188E+00 0.2575276E+01 0.1786610E-01 0.6235562E-01 -0.6781116E-01 -0.5455543E-02
59 -3.302461 -2.106420 -2.307479 0.2215014E+00 0.8280901E+00 0.2660333E+01 0.6747813E+01 0.2256974E-01 0.3708399E+00 -0.5346573E+00 -0.1638174E+00
60 -3.045340 -2.082276 -0.801569 0.1372474E+00 0.5243616E+00 0.9649021E+00 0.4799058E+01 0.5287780E-01 0.1922453E+00 -0.2534002E+00 -0.6115493E-01
61 -3.063327 -2.064469 0.801817 0.1325292E+00 0.5018456E+00 0.8887512E+00 0.4730374E+01 0.4254069E-01 0.1825542E+00 -0.2396469E+00 -0.5709276E-01
62 -3.332705 -2.127663 2.321632 0.2213467E+00 0.8198332E+00 0.2638411E+01 0.6807840E+01 0.2510451E-01 0.3691928E+00 -0.5334272E+00 -0.1642345E+00
65 -0.190605 -3.389383 1.668768 0.3840532E-02 0.1374216E-01 0.3509332E-03 0.4722917E+00 0.9988955E-01 0.2560790E-02 -0.1686039E-02 0.8747506E-03
67 -2.783314 0.912920 -1.639441 0.1772514E+00 0.7303370E+00 0.1784634E+01 0.5277227E+01 0.1800659E-01 0.2823126E+00 -0.3820409E+00 -0.9972834E-01
68 -2.778152 0.893407 1.655855 0.1423316E+00 0.6023778E+00 0.1165724E+01 0.4438606E+01 0.1475146E-01 0.2118012E+00 -0.2730079E+00 -0.6120675E-01
69 -2.913071 0.126572 -0.001584 0.6656176E-02 0.2588895E-01 0.9975555E-03 0.6269124E+00 0.1116765E+01 0.4991078E-02 -0.3509920E-02 0.1481158E-02
72 -2.779640 -0.918431 1.653174 0.1154697E+00 0.4950164E+00 0.7277008E+00 0.3811599E+01 0.5721519E-02 0.1611196E+00 -0.1984850E+00 -0.3736547E-01
74 -2.766385 -0.908354 -1.642778 0.8650506E-01 0.3658601E+00 0.3822078E+00 0.3186892E+01 0.4798168E-02 0.1095582E+00 -0.1276514E+00 -0.1809319E-01
75 -3.058749 2.071200 -0.820649 0.1510234E+00 0.5834500E+00 0.1191132E+01 0.5058437E+01 0.3211856E-01 0.2202144E+00 -0.2945663E+00 -0.7435188E-01
76 -1.809600 1.593044 2.409425 0.1084524E+00 0.4662699E+00 0.6661422E+00 0.3645087E+01 0.1452028E-01 0.1485281E+00 -0.1804887E+00 -0.3196060E-01
78 -3.057789 2.078663 0.784595 0.1107199E+00 0.4546942E+00 0.6597014E+00 0.3869041E+01 0.1789977E-01 0.1490836E+00 -0.1844937E+00 -0.3541008E-01
79 -2.021269 2.783526 1.545563 0.1193075E+00 0.4883543E+00 0.7646364E+00 0.4079979E+01 0.2953180E-02 0.1644122E+00 -0.2067358E+00 -0.4232362E-01
80 -3.226070 2.203285 -2.339931 0.2247014E+00 0.8319476E+00 0.2715853E+01 0.6879025E+01 0.6317476E-02 0.3771158E+00 -0.5462447E+00 -0.1691289E+00
81 -3.270824 2.228997 2.343193 0.2009207E+00 0.7639232E+00 0.2183241E+01 0.6217341E+01 0.6538386E-02 0.3252193E+00 -0.4594579E+00 -0.1342385E+00
84 -2.025779 2.741898 -1.541855 0.1380007E+00 0.5432217E+00 0.9880225E+00 0.4674894E+01 0.2298758E-01 0.1963496E+00 -0.2568938E+00 -0.6054418E-01
85 0.047328 2.074282 -2.107503 0.6098889E-02 0.2418728E-01 0.8418344E-03 0.5800213E+00 0.2042155E+01 0.4615762E-02 -0.3184702E-02 0.1431059E-02
86 -2.201092 -2.844285 1.707398 0.2168500E+00 0.8675670E+00 0.2662037E+01 0.6216927E+01 0.1665440E-01 0.3693279E+00 -0.5217640E+00 -0.1524361E+00
87 -2.210152 -2.898367 -1.721535 0.2240892E+00 0.8741684E+00 0.2807192E+01 0.6517080E+01 0.1037110E-01 0.3830708E+00 -0.5475995E+00 -0.1645287E+00
88 -1.753735 1.601418 -0.838371 0.4726267E-01 0.1882201E+00 0.8730062E-01 0.2261922E+01 0.2392004E-01 0.4910914E-01 -0.5116327E-01 -0.2054124E-02
89 -1.806286 1.581641 -2.339411 0.1277130E+00 0.5255808E+00 0.8810382E+00 0.4246508E+01 0.1046196E-01 0.1805919E+00 -0.2297887E+00 -0.4919673E-01
96 -1.802888 -1.686149 0.837908 0.4943793E-01 0.1949974E+00 0.9829242E-01 0.2353341E+01 0.1444520E-01 0.5162021E-01 -0.5449107E-01 -0.2870856E-02
97 -1.831719 -1.615688 2.375020 0.1178566E+00 0.4808854E+00 0.7338896E+00 0.4059708E+01 0.1540147E-01 0.1614915E+00 -0.2027616E+00 -0.4127013E-01
98 -1.816411 -1.624802 -2.343117 0.1292235E+00 0.5332424E+00 0.9082851E+00 0.4268327E+01 0.1491900E-01 0.1837093E+00 -0.2341079E+00 -0.5039867E-01
101 0.848542 0.722245 3.507033 0.1289800E+00 0.5028699E+00 0.8491346E+00 0.4511919E+01 0.3857997E-01 0.1783495E+00 -0.2309815E+00 -0.5263202E-01
103 -0.883120 3.569400 -0.744627 0.1196364E+00 0.4865268E+00 0.7730231E+00 0.4114138E+01 0.1665121E-01 0.1644894E+00 -0.2073471E+00 -0.4285770E-01
104 -0.875395 3.602326 0.737373 0.1315278E+00 0.5317853E+00 0.9379916E+00 0.4407979E+01 0.1182108E-01 0.1863017E+00 -0.2396570E+00 -0.5335533E-01
111 -0.541889 0.695525 -3.204104 0.1418602E+00 0.5959241E+00 0.1118535E+01 0.4461935E+01 0.1488839E-01 0.2101113E+00 -0.2712416E+00 -0.6113027E-01
113 -0.526749 0.613523 -0.010077 0.1754525E+00 0.4484235E+00 0.1115844E+01 0.8450012E+01 0.4617997E-02 0.2326199E+00 -0.3531340E+00 -0.1205141E+00
114 -0.551845 0.698699 3.268348 0.1588950E+00 0.6577582E+00 0.1412834E+01 0.4883494E+01 0.9012324E-02 0.2434663E+00 -0.3224930E+00 -0.7902674E-01
117 -0.563469 -0.688527 -3.206668 0.1403169E+00 0.5885528E+00 0.1094203E+01 0.4436198E+01 0.1654211E-01 0.2068812E+00 -0.2666242E+00 -0.5974297E-01
118 -0.577119 -0.762955 -0.020013 0.1853245E+00 0.4865165E+00 0.1281714E+01 0.8532381E+01 0.2683924E-01 0.2540504E+00 -0.3864717E+00 -0.1324213E+00
121 -0.545835 2.462138 0.000840 0.4179271E-01 0.1793277E+00 0.7677827E-01 0.1934045E+01 0.2054848E-01 0.4433912E-01 -0.4384631E-01 0.4928139E-03
123 -0.571665 -0.698717 3.238529 0.1499806E+00 0.6273522E+00 0.1257890E+01 0.4650437E+01 0.2567538E-01 0.2261196E+00 -0.2954011E+00 -0.6928155E-01
124 -0.047401 -0.019837 4.515590 0.2283373E+00 0.8497151E+00 0.2826789E+01 0.6917800E+01 0.3995492E-02 0.3865425E+00 -0.5606562E+00 -0.1741137E+00
125 -0.078964 0.017728 -4.490253 0.2282139E+00 0.8534317E+00 0.2834014E+01 0.6881471E+01 0.4800568E-02 0.3869414E+00 -0.5605248E+00 -0.1735834E+00
126 0.068318 4.602757 -0.024108 0.2017722E+00 0.7642333E+00 0.2197551E+01 0.6258776E+01 0.3066323E-02 0.3266708E+00 -0.4622832E+00 -0.1356124E+00
129 0.855974 0.727332 -3.505129 0.1370989E+00 0.5342733E+00 0.9706436E+00 0.4701538E+01 0.4879196E-01 0.1937083E+00 -0.2538483E+00 -0.6013997E-01
132 1.722137 -0.959825 1.592969 0.3919314E-01 0.1499401E+00 0.5406250E-01 0.2078319E+01 0.4371583E-01 0.3797432E-01 -0.3846362E-01 -0.4892980E-03
135 1.724413 -1.000089 -1.601479 0.3551588E-01 0.1481975E+00 0.5131210E-01 0.1784336E+01 0.1422415E-01 0.3571768E-01 -0.3438597E-01 0.1331704E-02
137 1.745611 0.813525 -1.606860 0.3458655E-01 0.1327342E+00 0.3907570E-01 0.1906086E+01 0.7957557E-01 0.3266415E-01 -0.3214475E-01 0.5193994E-03
138 1.726607 0.816207 1.604735 0.3411013E-01 0.1299996E+00 0.3743595E-01 0.1901706E+01 0.6108074E-01 0.3196748E-01 -0.3143506E-01 0.5324253E-03
140 2.041171 -1.537500 2.730435 0.1214799E+00 0.4659552E+00 0.7393829E+00 0.4406664E+01 0.2213466E-01 0.1632137E+00 -0.2099386E+00 -0.4672490E-01
142 1.834532 2.368371 -1.582115 0.1485419E+00 0.6250770E+00 0.1239397E+01 0.4592980E+01 0.1025344E-01 0.2238031E+00 -0.2913369E+00 -0.6753384E-01
143 1.840448 2.392156 1.588519 0.1505264E+00 0.6292689E+00 0.1267307E+01 0.4664425E+01 0.8707881E-02 0.2271772E+00 -0.2970372E+00 -0.6985998E-01
146 2.019572 -2.703638 -1.762380 0.2043557E+00 0.7938942E+00 0.2307434E+01 0.6154060E+01 0.9772610E-02 0.3358854E+00 -0.4732973E+00 -0.1374119E+00
147 1.980116 -2.582440 1.750999 0.2289785E+00 0.8828329E+00 0.2924748E+01 0.6689481E+01 0.5894734E-02 0.3932094E+00 -0.5657105E+00 -0.1725012E+00
148 2.010082 -1.587435 -2.770195 0.1004913E+00 0.4129094E+00 0.5370094E+00 0.3624984E+01 0.1647507E-01 0.1311845E+00 -0.1591416E+00 -0.2795714E-01
149 3.046164 0.886937 -2.017346 0.1846977E+00 0.7247112E+00 0.1864751E+01 0.5695746E+01 0.3777571E-01 0.2927756E+00 -0.4043735E+00 -0.1115979E+00
150 3.018172 0.866536 2.012601 0.1710072E+00 0.6757360E+00 0.1588976E+01 0.5372708E+01 0.4488399E-01 0.2638949E+00 -0.3588557E+00 -0.9496086E-01
151 2.833681 1.742707 0.885615 0.1365202E+00 0.5663459E+00 0.1022355E+01 0.4404127E+01 0.1529662E-01 0.1983185E+00 -0.2550504E+00 -0.5673198E-01
152 2.840887 1.741827 -0.878612 0.1346697E+00 0.5538781E+00 0.9872640E+00 0.4401989E+01 0.1502613E-01 0.1939032E+00 -0.2493370E+00 -0.5543371E-01
153 3.029257 -0.832224 -2.019428 0.6402711E-01 0.2705398E+00 0.2014108E+00 0.2610089E+01 0.2747157E-02 0.7451216E-01 -0.8138938E-01 -0.6877219E-02
154 3.010819 -0.820039 2.004154 0.8558853E-01 0.3440759E+00 0.3514508E+00 0.3329034E+01 0.9999226E-02 0.1050727E+00 -0.1241263E+00 -0.1905368E-01
155 3.222204 2.380982 -2.244238 0.2271111E+00 0.8248810E+00 0.2741110E+01 0.7062404E+01 0.1160876E-01 0.3802153E+00 -0.5542103E+00 -0.1739950E+00
156 3.226884 2.358572 2.250670 0.2288468E+00 0.8295141E+00 0.2783326E+01 0.7112642E+01 0.7892807E-02 0.3840872E+00 -0.5607959E+00 -0.1767087E+00
157 3.346127 -2.278236 2.266699 0.2208691E+00 0.8072151E+00 0.2596788E+01 0.6889414E+01 0.1513680E-01 0.3662541E+00 -0.5307045E+00 -0.1644504E+00
158 3.386069 -2.302980 -2.287920 0.1939938E+00 0.7257302E+00 0.2006394E+01 0.6172829E+01 0.2326809E-01 0.3076137E+00 -0.4337949E+00 -0.1261812E+00
159 2.825485 -1.786468 -0.863052 0.1082894E+00 0.4687300E+00 0.6663509E+00 0.3616874E+01 0.3178375E-02 0.1487607E+00 -0.1803390E+00 -0.3157823E-01
160 0.500568 -0.050634 2.422883 0.5120949E-01 0.2027257E+00 0.1056990E+00 0.2400427E+01 0.1792581E-01 0.5406379E-01 -0.5744616E-01 -0.3382369E-02
161 0.523841 -0.049682 -2.417712 0.5375546E-01 0.2142078E+00 0.1192081E+00 0.2463101E+01 0.2005227E-01 0.5768527E-01 -0.6181860E-01 -0.4133328E-02
162 0.394557 -0.093698 0.652606 0.1766114E+00 0.4491445E+00 0.1136312E+01 0.8529525E+01 0.4956670E-02 0.2344820E+00 -0.3566778E+00 -0.1221959E+00
163 0.406437 -0.094489 -0.672349 0.1776567E+00 0.4555223E+00 0.1157006E+01 0.8493231E+01 0.1207413E-02 0.2371227E+00 -0.3603649E+00 -0.1232421E+00
164 0.864104 -0.697576 -3.548505 0.1582550E+00 0.6274350E+00 0.1341532E+01 0.5085184E+01 0.5958952E-01 0.2375151E+00 -0.3181714E+00 -0.8065634E-01
165 0.883850 -0.681396 3.524242 0.1414203E+00 0.5654443E+00 0.1059592E+01 0.4678172E+01 0.6471212E-01 0.2044593E+00 -0.2675575E+00 -0.6309822E-01
166 0.560466 3.256994 -0.699575 0.1174597E+00 0.5066308E+00 0.7926440E+00 0.3831800E+01 0.1649927E-01 0.1653263E+00 -0.2039949E+00 -0.3866861E-01
167 0.572997 3.279827 0.706596 0.1157685E+00 0.4970830E+00 0.7657676E+00 0.3812137E+01 0.1707213E-01 0.1618034E+00 -0.1993360E+00 -0.3753261E-01
168 2.006820 1.548398 -2.725845 0.1311368E+00 0.5079182E+00 0.8796792E+00 0.4592267E+01 0.3109155E-01 0.1818404E+00 -0.2367012E+00 -0.5486082E-01
169 2.003159 1.547287 2.723484 0.1386715E+00 0.5409619E+00 0.9986673E+00 0.4732512E+01 0.3875207E-01 0.1968315E+00 -0.2584226E+00 -0.6159105E-01
170 2.830340 -1.753660 0.901217 0.1594000E+00 0.6445864E+00 0.1402007E+01 0.5009711E+01 0.9567048E-02 0.2419807E+00 -0.3228148E+00 -0.8083411E-01

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -1.971179 2.811381 0.009206 0.1175269E-01 0.4849034E-01 0.1114107E-02 0.8633492E+00 -0.9339570E+00 0.9826061E-02 -0.7529537E-02 0.2296524E-02
91 -1.138606 -0.003517 -1.598288 0.5646470E-02 0.2213051E-01 0.1756673E-03 0.5575067E+00 -0.2273388E+00 0.4202498E-02 -0.2872369E-02 0.1330130E-02
92 -1.098231 0.013106 1.622788 0.5384578E-02 0.2044562E-01 0.1543347E-03 0.5575267E+00 -0.4081032E+00 0.3882560E-02 -0.2653716E-02 0.1228844E-02
100 1.130121 1.495981 0.016915 0.4236687E-02 0.1621147E-01 0.9732254E-04 0.4715216E+00 -0.2045596E+00 0.3020414E-02 -0.1987960E-02 0.1032453E-02
108 -2.293386 -0.035032 -0.008994 0.5488770E-02 0.2236417E-01 0.2362803E-03 0.5262420E+00 -0.5340197E+00 0.4217735E-02 -0.2844428E-02 0.1373307E-02
115 0.040818 1.577949 -1.592639 0.4749593E-02 0.1944572E-01 0.1594805E-03 0.4755721E+00 -0.3106163E+00 0.3626280E-02 -0.2391130E-02 0.1235150E-02
122 0.013458 1.622015 1.631095 0.4248839E-02 0.1706929E-01 0.1240068E-03 0.4499678E+00 -0.2793634E+00 0.3164908E-02 -0.2062493E-02 0.1102414E-02
136 2.362768 0.030857 -0.007870 0.3642934E-02 0.1481298E-01 0.9754818E-04 0.4012266E+00 -0.2572460E+00 0.2716469E-02 -0.1729695E-02 0.9867747E-03
139 1.919159 0.015540 2.659071 0.1188041E-01 0.5578877E-01 0.1278588E-02 0.7640451E+00 -0.6666274E+00 0.1107418E-01 -0.8201159E-02 0.2873017E-02
144 1.982747 -0.023667 -2.726133 0.1115370E-01 0.5009204E-01 0.1199910E-02 0.7659657E+00 -0.8367112E+00 0.9947372E-02 -0.7371735E-02 0.2575637E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 160 1 13 2.360513 2.362222 27
2 114 1 24 1.894198 1.894547 25
3 123 1 26 1.913253 1.913798 27
4 101 1 33 1.984612 1.985140 28
5 165 1 39 1.947454 1.948046 26
6 124 1 41 1.761929 1.761937 22
7 162 2 13 1.722836 1.722861 22
8 118 2 14 1.700086 1.700172 24
9 163 2 15 1.719913 1.719945 22
10 113 2 16 1.724235 1.724246 21
11 161 3 15 2.340914 2.342610 27
12 117 3 23 1.938740 1.939194 27
13 111 3 25 1.936638 1.937161 25
14 164 3 34 1.903429 1.903911 25
15 129 3 40 1.960180 1.960725 25
16 125 3 43 1.762048 1.762060 22
17 121 4 16 2.428111 2.430277 28
18 167 4 22 2.011089 2.011353 25
19 166 4 27 2.005917 2.006184 25
20 104 4 35 1.973865 1.974123 27
21 103 4 38 2.009658 2.009962 26
22 126 4 44 1.809625 1.809630 26
23 132 5 13 2.471149 2.472727 29
24 170 5 18 1.892440 1.892723 24
25 147 5 28 1.761048 1.761104 24
26 154 5 29 2.150711 2.151191 26
27 140 5 39 2.010458 2.011019 25
28 157 5 45 1.775379 1.775407 23
29 137 6 15 2.527020 2.528480 29
30 152 6 20 1.956489 1.956918 25
31 142 6 27 1.920468 1.920871 27
32 149 6 31 1.844950 1.845311 24
33 168 6 40 1.977718 1.978213 25
34 155 6 46 1.764507 1.764520 23
35 88 7 16 2.393487 2.395025 30
36 67 7 19 1.851644 1.851988 25
37 89 7 25 1.979029 1.979351 26
38 75 7 32 1.923465 1.923890 27
39 84 7 38 1.959657 1.960165 27
40 80 7 47 1.768247 1.768260 24
41 96 8 14 2.370298 2.372614 31
42 72 8 17 2.021455 2.021733 28
43 97 8 26 2.008385 2.008788 27
44 61 8 30 1.974595 1.975133 27
45 86 8 37 1.780958 1.781067 24
46 62 8 48 1.774393 1.774413 25
47 58 9 14 2.308880 2.311180 30
48 74 9 19 2.135470 2.135826 28
49 98 9 23 1.971299 1.971722 27
50 60 9 30 1.960254 1.960851 27
51 87 9 36 1.768486 1.768514 24
52 59 9 49 1.774033 1.774051 25
53 53 10 16 2.419973 2.421633 31
54 68 10 17 1.933977 1.934237 27
55 76 10 24 2.035507 2.035665 29
56 78 10 32 2.037851 2.038096 29
57 79 10 35 2.012130 2.012416 29
58 81 10 50 1.811180 1.811190 26
59 138 11 13 2.534770 2.536232 29
60 151 11 20 1.950712 1.951182 26
61 143 11 22 1.915101 1.915512 27
62 150 11 29 1.873870 1.874334 25
63 169 11 33 1.955283 1.955799 25
64 156 11 51 1.761564 1.761576 23
65 135 12 15 2.495954 2.498299 29
66 159 12 18 2.032979 2.033191 26
67 146 12 21 1.804684 1.804714 26
68 153 12 31 2.261593 2.261860 26
69 148 12 34 2.074656 2.074916 25
70 158 12 42 1.825490 1.825533 23
71 69 17 19 3.173976 3.182339 35
72 56 21 36 3.470685 3.471437 37
73 85 25 27 3.211707 3.214574 35
74 65 28 37 3.364599 3.365370 37

Timing

Factor
Cpu 250398.72
System 926.86
Elapsed 253084.57


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