GENERAL INFO

Title: /AsTaW As01Ta07W04O39-3H-iso-14653491
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114777
Program: ADF 2019
Author: Buils, Jordi
Formula: H3AsO39Ta7W4
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: -11
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 0.56
System 0.02
Elapsed 1.90

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.02
System 0.04
Elapsed 1.70

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.82
System 0.06
Elapsed 2.47

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.70
System 0.03
Elapsed 1.25

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.81
System 0.05
Elapsed 2.17

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -356.4662 eV
Kinetic Energy 422.4606 eV
Coulomb (Steric+OrbInt) Energy 40.5282 eV
XC Energy -445.2254 eV
Solvation -143.2044 eV
Total Bonding Energy -481.9072 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000059615
Orthogonalized Fragments: 0.00039863322649
SCF: 0.00029380199126

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
-5.37377954 1.37065768 -20.49007286 21.22732425

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.67773378 -23.02465783 1.80646817 11.51914699 20.87169946 17.15858679

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 4.265120 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.547 41.806 237.218 328.571
Internal Energy (kcal.mol-1): 0.889 0.889 136.523 138.301
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 223.655 229.616
G (kJ.mol-1 // kcal.mol-1) -46325.7 // -11072.1

QTAIM

Geometry in the CP search

Atom x y z
Ta 0.106048 -2.610627 2.593354
Ta -0.066537 2.570555 2.624408
Ta 2.624821 -2.628516 0.152794
Ta 2.576781 2.560990 -0.080485
Ta -2.618532 -2.553534 -0.060225
Ta -2.580087 0.095059 2.635930
Ta 2.615416 -0.118977 2.622095
As -0.069978 -0.032444 -0.019010
W 0.129289 2.479797 -2.568149
W -2.565688 2.597401 0.172488
W -2.668491 -0.089046 -2.511887
W 2.643024 0.009419 -2.585568
O 0.943132 -1.000396 0.961419
O -1.144580 -0.952263 -0.955938
O 0.962783 0.929684 -1.005225
O -0.989910 1.001385 1.014646
O -3.159465 -1.158542 1.202474
O 3.200937 -1.143772 -1.213997
O -3.080859 1.171993 -1.140023
O 3.127377 1.219021 1.211635
O 1.365009 -1.139015 -3.137751
O 1.219997 1.220359 3.161689
O -1.179830 1.050868 -2.998125
O -1.226296 -1.212639 3.137702
O -1.186513 2.926301 -1.174988
O -1.230638 -3.112096 1.180432
O 1.133949 3.099280 1.150351
O 1.257890 -3.058096 -1.296995
O 3.520149 -1.531157 1.526677
O -3.576552 -1.468705 -1.568732
O 3.409325 1.568366 -1.602716
O -3.502375 1.603572 1.476189
O 1.546161 -1.565564 3.486071
O 1.489916 1.510435 -3.469979
O -1.589306 1.603702 3.488961
O -1.859085 -1.555827 -3.583153
O -1.569352 -3.512860 -1.597637
O -1.580777 3.526202 1.468344
O 1.533896 -3.545550 1.487877
O 1.409081 3.461796 -1.595303
O -0.197827 -3.893455 3.839619
O 3.904157 -0.155766 -3.827862
O -0.307772 3.650011 -3.818190
O 0.204211 3.899017 3.833383
O 3.899891 -3.874913 -0.176513
O 3.799109 3.883702 0.148878
O -3.763632 3.818387 -0.271228
O -3.921865 -3.800209 0.160690
O -3.863502 0.398481 -3.719379
O -3.886682 -0.155744 3.869848
O 3.882303 0.173855 3.885288
H -1.646059 -2.293082 -2.935227
H -0.604380 -3.321715 -1.427040
H 1.208120 -2.336125 -1.999621

Total CPs

Type CP Number
3,-3 54
3,+1 40
3,-1 80
3,+3 13

CP type: (3,-3) Atom

CP # x y z rho
1 0.106048 -2.610627 2.593354 0.3882647E+07
2 -0.066537 2.570555 2.624408 0.3882647E+07
3 2.624821 -2.628516 0.152794 0.3882647E+07
4 2.576781 2.560990 -0.080485 0.3882647E+07
5 -2.618532 -2.553534 -0.060225 0.3882647E+07
6 -2.580087 0.095059 2.635930 0.3882647E+07
7 2.615416 -0.118977 2.622095 0.3882647E+07
8 -0.069978 -0.032444 -0.019010 0.4276087E+05
9 0.129289 2.479797 -2.568149 0.4361414E+07
10 -2.565688 2.597401 0.172488 0.4361415E+07
11 -2.668491 -0.089046 -2.511887 0.4361415E+07
12 2.643024 0.009419 -2.585568 0.4361415E+07
13 0.943132 -1.000396 0.961419 0.3190126E+03
14 -1.144580 -0.952263 -0.955938 0.3190304E+03
15 0.962783 0.929684 -1.005225 0.3190262E+03
16 -0.989910 1.001385 1.014646 0.3189943E+03
17 -3.159465 -1.158542 1.202474 0.3188193E+03
18 3.200937 -1.143772 -1.213997 0.3188607E+03
19 -3.080859 1.171993 -1.140023 0.3188793E+03
20 3.127377 1.219021 1.211635 0.3188072E+03
21 1.365009 -1.139015 -3.137751 0.3191573E+03
22 1.219997 1.220359 3.161689 0.3188068E+03
23 -1.179830 1.050868 -2.998125 0.3188676E+03
24 -1.226296 -1.212639 3.137702 0.3188043E+03
25 -1.186513 2.926301 -1.174988 0.3188533E+03
26 -1.230638 -3.112096 1.180432 0.3188139E+03
27 1.133949 3.099280 1.150351 0.3188150E+03
28 1.257890 -3.058096 -1.296995 0.3186481E+03
29 3.520149 -1.531157 1.526677 0.3188405E+03
30 -3.576552 -1.468705 -1.568732 0.3189105E+03
31 3.409325 1.568366 -1.602716 0.3188776E+03
32 -3.502375 1.603572 1.476189 0.3189197E+03
33 1.546161 -1.565564 3.486071 0.3188352E+03
34 1.489916 1.510435 -3.469979 0.3189297E+03
35 -1.589306 1.603702 3.488961 0.3188412E+03
36 -1.859085 -1.555827 -3.583153 0.3186936E+03
37 -1.569352 -3.512860 -1.597637 0.3186543E+03
38 -1.580777 3.526202 1.468344 0.3189345E+03
39 1.533896 -3.545550 1.487877 0.3188385E+03
40 1.409081 3.461796 -1.595303 0.3189269E+03
41 -0.197827 -3.893455 3.839619 0.3190438E+03
42 3.904157 -0.155766 -3.827862 0.3191353E+03
43 -0.307772 3.650011 -3.818190 0.3191828E+03
44 0.204211 3.899017 3.833383 0.3190399E+03
45 3.899891 -3.874913 -0.176513 0.3190448E+03
46 3.799109 3.883702 0.148878 0.3190416E+03
47 -3.763632 3.818387 -0.271228 0.3191803E+03
48 -3.921865 -3.800209 0.160690 0.3190431E+03
49 -3.863502 0.398481 -3.719379 0.3191799E+03
50 -3.886682 -0.155744 3.869848 0.3190450E+03
51 3.882303 0.173855 3.885288 0.3190439E+03
52 -1.646059 -2.293082 -2.935227 0.4369201E+00
53 -0.604380 -3.321715 -1.427040 0.4443290E+00
54 1.208120 -2.336125 -1.999621 0.4328346E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -1.750980 0.608683 -0.459911 0.8838476E-02 0.3463788E-01 0.9525752E-03 0.7516646E+00 -0.1439870E+01 0.6857817E-02 -0.5056163E-02 0.1801654E-02
56 -1.775309 -0.486678 0.628463 0.8374575E-02 0.3087759E-01 0.7604857E-03 0.7707397E+00 -0.1445797E+01 0.6137873E-02 -0.4556348E-02 0.1581525E-02
57 -3.064939 0.175529 0.186450 0.5260833E-02 0.2078450E-01 0.4829092E-03 0.5275916E+00 -0.2638403E+01 0.3920988E-02 -0.2645852E-02 0.1275136E-02
58 -0.578010 0.514586 -1.644894 0.9267278E-02 0.3673494E-01 0.1114216E-02 0.7669861E+00 -0.1486457E+01 0.7296456E-02 -0.5409177E-02 0.1887279E-02
59 1.710361 0.541060 0.560181 0.6870705E-02 0.2527360E-01 0.4922091E-03 0.6770410E+00 -0.1407158E+01 0.4925235E-02 -0.3532071E-02 0.1393164E-02
62 -0.623681 -1.699043 0.570074 0.7999204E-02 0.2914710E-01 0.6990108E-03 0.7564190E+00 -0.1482580E+01 0.5776493E-02 -0.4266210E-02 0.1510283E-02
65 0.101700 -3.018961 0.034584 0.4058719E-02 0.1523464E-01 0.2417220E-03 0.4671207E+00 -0.2082225E+01 0.2835625E-02 -0.1862589E-02 0.9730363E-03
69 -1.802536 1.695144 -1.768959 0.1236618E-01 0.6137410E-01 0.2511311E-02 0.7424843E+00 -0.1255215E+01 0.1212774E-01 -0.8911950E-02 0.3215787E-02
71 -2.227529 1.048967 1.474025 0.2432143E-01 0.9098914E-01 0.9493478E-02 0.1546223E+01 -0.2179268E+01 0.2102692E-01 -0.1930656E-01 0.1720364E-02
72 -2.290437 -2.170488 -2.079793 0.1207542E-01 0.5023757E-01 0.1788322E-02 0.8718100E+00 -0.1325317E+01 0.1019783E-01 -0.7836265E-02 0.2361563E-02
75 -0.197057 2.957659 0.155388 0.5429913E-02 0.2162957E-01 0.5265910E-03 0.5344250E+00 -0.2840714E+01 0.4086569E-02 -0.2765746E-02 0.1320823E-02
78 1.413354 -1.069181 2.182109 0.2353220E-01 0.8647077E-01 0.9911328E-02 0.1539979E+01 -0.3396029E+01 0.1996026E-01 -0.1830283E-01 0.1657433E-02
80 -1.840329 -1.801661 1.816275 0.1096072E-01 0.4854294E-01 0.1572718E-02 0.7677485E+00 -0.1254418E+01 0.9643356E-02 -0.7150976E-02 0.2492380E-02
82 0.063768 -0.063274 3.076094 0.4375841E-02 0.1640909E-01 0.3219470E-03 0.4916218E+00 -0.4248026E+01 0.3070977E-02 -0.2039680E-02 0.1031297E-02
83 -2.339466 -1.401083 -1.032753 0.2741865E-01 0.1066289E+00 0.1373336E-01 0.1611196E+01 -0.2432312E+01 0.2492982E-01 -0.2320241E-01 0.1727406E-02
88 -1.542851 -1.923195 -1.962956 0.1146949E-01 0.5075630E-01 0.1933432E-02 0.7919483E+00 -0.1363947E+01 0.1013423E-01 -0.7579389E-02 0.2554843E-02
93 -0.594381 -0.575368 1.723505 0.7499812E-02 0.2738192E-01 0.5930896E-03 0.7231579E+00 -0.1434706E+01 0.5388715E-02 -0.3931948E-02 0.1456766E-02
95 -1.158576 1.370655 2.227884 0.2586557E-01 0.9764612E-01 0.1436594E-01 0.1596473E+01 -0.1439429E+02 0.2276974E-01 -0.2112796E-01 0.1641786E-02
100 -1.036511 2.243382 1.467012 0.2400317E-01 0.9001928E-01 0.9179866E-02 0.1528945E+01 -0.2132872E+01 0.2073799E-01 -0.1897115E-01 0.1766833E-02
103 -0.316460 -1.181951 -2.584772 0.3418478E-02 0.1316205E-01 0.1231300E-03 0.4061418E+00 -0.1296330E+01 0.2416410E-02 -0.1542309E-02 0.8741016E-03
104 -0.566664 1.608825 -0.548749 0.9086657E-02 0.3516252E-01 0.1027097E-02 0.7754254E+00 -0.1492838E+01 0.6996500E-02 -0.5202370E-02 0.1794131E-02
107 -1.394337 1.136078 2.226014 0.2579594E-01 0.9651883E-01 0.1353097E-01 0.1607879E+01 -0.6611053E+01 0.2255275E-01 -0.2097578E-01 0.1576963E-02
115 -0.101012 -2.155145 -1.156894 0.6703747E-02 0.2577074E-01 0.7934494E-03 0.6373075E+00 -0.2927088E+01 0.4979451E-02 -0.3516218E-02 0.1463233E-02
120 0.122492 2.958502 -0.167806 0.5440589E-02 0.2157306E-01 0.5383641E-03 0.5375818E+00 -0.3201588E+01 0.4078731E-02 -0.2764196E-02 0.1314535E-02
124 1.992498 -1.744507 -1.801601 0.1455501E-01 0.6621558E-01 0.3676231E-02 0.9029715E+00 -0.1507366E+01 0.1352721E-01 -0.1050053E-01 0.3026682E-02
125 0.404908 -1.737303 -0.745040 0.6122345E-02 0.2300865E-01 0.5186472E-03 0.6136468E+00 -0.1799021E+01 0.4423074E-02 -0.3093986E-02 0.1329088E-02
126 0.533117 1.692347 0.506989 0.7714064E-02 0.2888640E-01 0.6522788E-03 0.7184420E+00 -0.1423684E+01 0.5679118E-02 -0.4136634E-02 0.1542483E-02
128 -0.304788 -0.561962 -3.144437 0.3361192E-02 0.1281285E-01 0.1279267E-03 0.4056233E+00 -0.1392583E+01 0.2352025E-02 -0.1500837E-02 0.8511879E-03
132 0.331072 -1.384509 -1.730173 0.4776566E-02 0.1839773E-01 0.3186004E-03 0.5074288E+00 -0.1685290E+01 0.3455270E-02 -0.2311106E-02 0.1144164E-02
133 0.564152 0.539553 1.747169 0.6871775E-02 0.2525732E-01 0.4911252E-03 0.6776531E+00 -0.1406877E+01 0.4922707E-02 -0.3531085E-02 0.1391622E-02
139 1.451237 0.969717 -2.207555 0.2534864E-01 0.9614664E-01 0.1108019E-01 0.1567726E+01 -0.2411016E+01 0.2230492E-01 -0.2057318E-01 0.1731739E-02
143 2.009287 2.049061 -2.067304 0.1193653E-01 0.5370455E-01 0.1702294E-02 0.7999552E+00 -0.1148509E+01 0.1074081E-01 -0.8055481E-02 0.2685328E-02
147 1.750040 -0.593260 -0.545278 0.6766666E-02 0.2567898E-01 0.5005624E-03 0.6496209E+00 -0.1391216E+01 0.4974896E-02 -0.3530048E-02 0.1444848E-02
149 1.431467 2.174212 -1.025369 0.2357995E-01 0.8795624E-01 0.8436105E-02 0.1519094E+01 -0.2000043E+01 0.2022661E-01 -0.1846417E-01 0.1762447E-02
150 1.139104 -2.241428 1.299276 0.2394185E-01 0.8904861E-01 0.1175690E-01 0.1539036E+01 -0.1019867E+02 0.2055181E-01 -0.1884147E-01 0.1710341E-02
151 1.802719 1.816648 1.822028 0.1091126E-01 0.4808773E-01 0.1545848E-02 0.7691960E+00 -0.1255287E+01 0.9555826E-02 -0.7089719E-02 0.2466107E-02
157 2.046618 -2.072446 2.024492 0.1113660E-01 0.4423160E-01 0.1108343E-02 0.8652361E+00 -0.1118892E+01 0.8966550E-02 -0.6875199E-02 0.2091351E-02
160 2.189074 -1.095964 1.381574 0.2255684E-01 0.8218405E-01 0.9274214E-02 0.1509927E+01 -0.4215660E+01 0.1886784E-01 -0.1718966E-01 0.1678175E-02
166 2.156176 1.401403 -1.084567 0.2529768E-01 0.9632755E-01 0.1269674E-01 0.1559543E+01 -0.4003286E+01 0.2231405E-01 -0.2054621E-01 0.1767841E-02
169 3.117658 -0.092033 0.111499 0.4657340E-02 0.1778415E-01 0.3717468E-03 0.5032803E+00 -0.3355283E+01 0.3336959E-02 -0.2227880E-02 0.1109079E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
60 -3.280969 -0.038490 3.297879 0.1992716E+00 0.7532042E+00 0.2138403E+01 0.6219795E+01 0.4471718E-02 0.3207330E+00 -0.4531650E+00 -0.1324320E+00
61 -3.312421 0.172571 -3.162944 0.2249720E+00 0.8427829E+00 0.2752584E+01 0.6804217E+01 0.4562281E-02 0.3794004E+00 -0.5481051E+00 -0.1687047E+00
63 -3.317621 -3.222052 0.056504 0.1978233E+00 0.7579192E+00 0.2128011E+01 0.6106413E+01 0.1270138E-03 0.3191602E+00 -0.4488405E+00 -0.1296804E+00
64 -1.840197 -1.711529 -0.490408 0.5026219E-01 0.2138287E+00 0.1173085E+00 0.2206054E+01 0.1867418E-01 0.5529302E-01 -0.5712887E-01 -0.1835848E-02
66 -2.872671 0.584477 -1.777453 0.1521147E+00 0.6428290E+00 0.1319657E+01 0.4646613E+01 0.2226178E-01 0.2315955E+00 -0.3024839E+00 -0.7088831E-01
67 -1.749574 0.531727 1.787533 0.4081036E-01 0.1711588E+00 0.7051742E-01 0.1947591E+01 0.2558489E-01 0.4241595E-01 -0.4204219E-01 0.3737598E-03
70 -3.053970 0.887859 2.020207 0.9127721E-01 0.3774927E+00 0.4350020E+00 0.3377861E+01 0.3350395E-02 0.1160454E+00 -0.1377176E+00 -0.2167220E-01
73 -2.823973 1.838350 -0.522383 0.1194373E+00 0.4971581E+00 0.7678059E+00 0.4014997E+01 0.1249333E-01 0.1660300E+00 -0.2077705E+00 -0.4174050E-01
74 -3.053015 2.055292 0.867931 0.1653503E+00 0.6379889E+00 0.1448292E+01 0.5380322E+01 0.4293912E-01 0.2493559E+00 -0.3392145E+00 -0.8985866E-01
76 -3.111722 -1.977106 -0.856175 0.9727952E-01 0.4029789E+00 0.5022968E+00 0.3518572E+01 0.1136515E-01 0.1262428E+00 -0.1517408E+00 -0.2549803E-01
77 -2.896839 -1.809142 0.611032 0.1341408E+00 0.5628942E+00 0.1020603E+01 0.4303165E+01 0.1260357E-01 0.1947418E+00 -0.2487601E+00 -0.5401827E-01
79 -1.868998 -0.506920 -1.695026 0.5270538E-01 0.2102608E+00 0.1148264E+00 0.2428174E+01 0.2852001E-01 0.5631638E-01 -0.6006755E-01 -0.3751172E-02
81 -3.211490 3.255574 -0.065939 0.2253042E+00 0.8355480E+00 0.2738452E+01 0.6880035E+01 0.9439696E-03 0.3787830E+00 -0.5486789E+00 -0.1698960E+00
85 -2.233174 -0.872076 -3.059502 0.1315257E+00 0.4874281E+00 0.8569834E+00 0.4808986E+01 0.1026920E+00 0.1789061E+00 -0.2359553E+00 -0.5704911E-01
87 -0.862601 3.061584 2.012245 0.8729107E-01 0.3633829E+00 0.3975661E+00 0.3257355E+01 0.3579180E-02 0.1098833E+00 -0.1289208E+00 -0.1903755E-01
89 -1.857809 -0.600723 2.892629 0.1373564E+00 0.5734108E+00 0.1066920E+01 0.4394360E+01 0.1439528E-01 0.2005590E+00 -0.2577654E+00 -0.5720634E-01
90 -1.872597 0.518019 -2.755371 0.1420590E+00 0.5913582E+00 0.1119909E+01 0.4506893E+01 0.9414844E-02 0.2096092E+00 -0.2713789E+00 -0.6176965E-01
92 -0.513897 1.747742 1.783057 0.4191152E-01 0.1775385E+00 0.7634871E-01 0.1962801E+01 0.3265997E-01 0.4410945E-01 -0.4383427E-01 0.2751750E-03
94 -2.048488 0.894831 3.076952 0.1243732E+00 0.5041893E+00 0.8329862E+00 0.4235433E+01 0.1283970E-01 0.1730090E+00 -0.2199708E+00 -0.4696172E-01
96 -2.055483 -3.047754 -0.862321 0.1004241E+00 0.3864413E+00 0.5023281E+00 0.3868949E+01 0.7403762E-01 0.1267036E+00 -0.1567969E+00 -0.3009329E-01
97 -1.635785 -2.697213 -2.479763 0.3759956E-01 0.1019750E+00 0.5200106E-01 0.2851613E+01 0.2520937E-01 0.2911223E-01 -0.3273070E-01 -0.3618471E-02
98 -1.877281 -2.841113 0.599846 0.1389918E+00 0.5834521E+00 0.1102301E+01 0.4404770E+01 0.1864985E-01 0.2043242E+00 -0.2627853E+00 -0.5846116E-01
99 -1.745107 1.762602 0.579386 0.4716328E-01 0.1857116E+00 0.8581269E-01 0.2284445E+01 0.1796834E-01 0.4862894E-01 -0.5082997E-01 -0.2201033E-02
101 -1.694435 -2.126371 -3.080701 0.3120496E+00 -0.1534915E+01 0.5258323E+01 -0.6445176E+01 0.3371277E-02 0.1563807E+00 -0.6964902E+00 -0.5401095E+00
102 -0.055995 -3.298837 3.261854 0.1994744E+00 0.7543169E+00 0.2145415E+01 0.6221156E+01 0.1865106E-02 0.3212496E+00 -0.4539200E+00 -0.1326704E+00
105 -1.830303 2.755251 -0.544219 0.1349224E+00 0.5636658E+00 0.1001492E+01 0.4339085E+01 0.1328727E-01 0.1958524E+00 -0.2507883E+00 -0.5493593E-01
106 -2.029862 3.080931 0.865680 0.1709999E+00 0.6655039E+00 0.1570225E+01 0.5454925E+01 0.4966075E-01 0.2621787E+00 -0.3579815E+00 -0.9580276E-01
108 -1.230800 1.301586 2.229385 0.2587365E-01 0.9894733E-01 0.1538272E-01 0.1576299E+01 0.1891945E+02 0.2299000E-01 -0.2124316E-01 0.1746836E-02
109 -0.822891 -3.364155 -1.464607 0.3187459E+00 -0.1586951E+01 0.5478248E+01 -0.6458387E+01 0.1469300E-02 0.1625558E+00 -0.7218493E+00 -0.5592935E+00
110 0.037292 -3.238099 -1.382920 0.2995475E-01 0.9047533E-01 0.3410740E-01 0.2200522E+01 0.1611350E-01 0.2337476E-01 -0.2413069E-01 -0.7559286E-03
113 -0.566443 1.719430 -2.779835 0.1255840E+00 0.5231915E+00 0.8526773E+00 0.4148041E+01 0.1412117E-01 0.1776244E+00 -0.2244510E+00 -0.4682654E-01
114 -0.602425 -2.867282 1.842764 0.1175699E+00 0.4988976E+00 0.7759453E+00 0.3897286E+01 0.1879625E-01 0.1641640E+00 -0.2036037E+00 -0.3943963E-01
116 -0.600235 -1.867957 2.872560 0.1180931E+00 0.4993355E+00 0.7806218E+00 0.3922787E+01 0.1903071E-01 0.1648387E+00 -0.2048435E+00 -0.4000483E-01
117 -0.232370 -1.343145 -3.352186 0.4934545E-02 0.1762598E-01 0.5791645E-03 0.5591630E+00 0.3974810E-01 0.3348321E-02 -0.2290148E-02 0.1058173E-02
118 -0.874160 2.052025 3.071267 0.1231223E+00 0.4994757E+00 0.8150387E+00 0.4203976E+01 0.1049797E-01 0.1707370E+00 -0.2166050E+00 -0.4586803E-01
121 -0.569426 2.700304 -1.824763 0.1310450E+00 0.5472554E+00 0.9396738E+00 0.4257200E+01 0.8654211E-02 0.1882832E+00 -0.2397526E+00 -0.5146937E-01
122 -0.026261 2.954984 -0.017741 0.5464943E-02 0.2126194E-01 0.6207500E-03 0.5495236E+00 0.3488459E+01 0.4030487E-02 -0.2745490E-02 0.1284998E-02
123 0.531028 1.668996 -1.750280 0.5202074E-01 0.2068955E+00 0.1102422E+00 0.2414477E+01 0.1353753E-01 0.5529693E-01 -0.5886999E-01 -0.3573058E-02
129 -0.592189 -0.473582 -0.470755 0.1863271E+00 0.4999807E+00 0.1324706E+01 0.8377607E+01 0.2178533E-01 0.2578569E+00 -0.3907186E+00 -0.1328617E+00
130 -0.512036 0.466756 0.476832 0.1743976E+00 0.4467699E+00 0.1105112E+01 0.8396474E+01 0.5554111E-02 0.2307655E+00 -0.3498385E+00 -0.1190730E+00
131 0.506865 -1.768084 1.739962 0.4103715E-01 0.1726244E+00 0.7199234E-01 0.1948975E+01 0.1729138E-01 0.4278909E-01 -0.4242209E-01 0.3670041E-03
134 0.860509 -3.093515 2.002029 0.1127395E+00 0.4581397E+00 0.6757637E+00 0.3957388E+01 0.3410246E-02 0.1518998E+00 -0.1892647E+00 -0.3736488E-01
135 0.048899 -2.004370 -1.121101 0.6753720E-02 0.2582534E-01 0.9852752E-03 0.6438810E+00 0.1582332E+01 0.4997075E-02 -0.3537815E-02 0.1459260E-02
136 0.869534 -2.049545 3.055724 0.1257252E+00 0.5105152E+00 0.8554936E+00 0.4259006E+01 0.1129336E-01 0.1756812E+00 -0.2237335E+00 -0.4805237E-01
137 0.618145 1.849601 2.900494 0.1399007E+00 0.5833558E+00 0.1111389E+01 0.4453616E+01 0.1457364E-01 0.2054777E+00 -0.2651165E+00 -0.5963880E-01
140 0.570782 2.842514 1.838742 0.1288092E+00 0.5443128E+00 0.9403537E+00 0.4159195E+01 0.1635115E-01 0.1850481E+00 -0.2340180E+00 -0.4896989E-01
141 0.813210 2.991780 -2.038218 0.1671155E+00 0.6467162E+00 0.1484923E+01 0.5402491E+01 0.4575584E-01 0.2533643E+00 -0.3450495E+00 -0.9168525E-01
142 -0.105419 3.110423 -3.241938 0.2251472E+00 0.8414259E+00 0.2751503E+01 0.6824038E+01 0.1164001E-02 0.3794844E+00 -0.5486123E+00 -0.1691279E+00
144 0.077734 3.283142 3.272703 0.1982159E+00 0.7509652E+00 0.2117492E+01 0.6183354E+01 0.3741156E-02 0.3186393E+00 -0.4495374E+00 -0.1308980E+00
146 0.417415 -0.500242 0.453087 0.1812206E+00 0.4733779E+00 0.1222474E+01 0.8447944E+01 0.2711712E-02 0.2455242E+00 -0.3727040E+00 -0.1271798E+00
148 0.855998 1.951694 -3.033767 0.1602827E+00 0.6288485E+00 0.1372605E+01 0.5182564E+01 0.6948512E-01 0.2406017E+00 -0.3239914E+00 -0.8338961E-01
153 1.742717 -0.543063 1.756998 0.3422987E-01 0.1418726E+00 0.4587231E-01 0.1752763E+01 0.2157716E-01 0.3400665E-01 -0.3254515E-01 0.1461506E-02
154 2.037767 -3.105370 0.861776 0.1383960E+00 0.5558576E+00 0.1045264E+01 0.4590450E+01 0.2290241E-01 0.1989611E+00 -0.2589579E+00 -0.5999673E-01
155 1.907073 -2.835639 -0.618531 0.1136860E+00 0.4470848E+00 0.6720875E+00 0.4112143E+01 0.9919722E-01 0.1511173E+00 -0.1904634E+00 -0.3934612E-01
156 1.274820 -1.939464 -2.368323 0.5045501E-01 0.1333915E+00 0.1063175E+00 0.3558980E+01 0.7270126E-02 0.4201265E-01 -0.5067742E-01 -0.8664779E-02
158 1.732932 1.710083 -0.526349 0.3786823E-01 0.1586102E+00 0.5921002E-01 0.1855270E+01 0.3008734E-01 0.3869606E-01 -0.3773957E-01 0.9564854E-03
159 1.747606 -1.777133 0.539521 0.3757922E-01 0.1573348E+00 0.5797887E-01 0.1846579E+01 0.2179931E-01 0.3832792E-01 -0.3732216E-01 0.1005766E-02
161 2.041386 -0.884712 3.069373 0.1242319E+00 0.5033771E+00 0.8322964E+00 0.4234234E+01 0.6333225E-02 0.1727052E+00 -0.2195662E+00 -0.4686094E-01
162 2.030619 0.801189 -3.033444 0.9955449E-01 0.3837572E+00 0.4743851E+00 0.3839942E+01 0.1618141E-01 0.1253598E+00 -0.1547802E+00 -0.2942046E-01
163 1.957049 3.023740 -0.876923 0.9117611E-01 0.3793680E+00 0.4367004E+00 0.3354962E+01 0.3435671E-02 0.1162599E+00 -0.1376778E+00 -0.2141788E-01
164 1.873971 0.591178 2.898813 0.1175247E+00 0.4997182E+00 0.7771114E+00 0.3888391E+01 0.2074043E-01 0.1642489E+00 -0.2035682E+00 -0.3931931E-01
165 1.772735 0.462805 -1.763475 0.3794251E-01 0.1469228E+00 0.5021724E-01 0.2009405E+01 0.5552506E-01 0.3678827E-01 -0.3684584E-01 -0.5757447E-04
168 1.807269 2.837997 0.572881 0.1293018E+00 0.5475418E+00 0.9490795E+00 0.4161053E+01 0.1917211E-01 0.1861882E+00 -0.2354910E+00 -0.4930279E-01
170 3.083875 -0.866550 2.034637 0.1215907E+00 0.4952711E+00 0.7996464E+00 0.4152131E+01 0.3650501E-02 0.1682298E+00 -0.2126418E+00 -0.4441201E-01
171 2.929100 -0.607386 -1.849339 0.1669836E+00 0.6647621E+00 0.1528603E+01 0.5248921E+01 0.1980752E-01 0.2561805E+00 -0.3461704E+00 -0.8998996E-01
172 2.859867 1.844412 0.607246 0.1392682E+00 0.5817712E+00 0.1101003E+01 0.4432149E+01 0.1491264E-01 0.2043992E+00 -0.2633556E+00 -0.5895642E-01
173 3.006325 2.028941 -0.887795 0.1233576E+00 0.5026834E+00 0.8256233E+00 0.4190462E+01 0.1810253E-01 0.1715504E+00 -0.2174299E+00 -0.4587954E-01
174 2.915541 -1.847289 -0.572669 0.9278622E-01 0.3987265E+00 0.4703647E+00 0.3286578E+01 0.2008814E-01 0.1210563E+00 -0.1424310E+00 -0.2137469E-01
175 -3.137931 -0.827434 -2.000038 0.1604014E+00 0.6146034E+00 0.1350946E+01 0.5309233E+01 0.3297348E-01 0.2383953E+00 -0.3231397E+00 -0.8474441E-01
176 -2.878619 -0.569034 1.871900 0.1233423E+00 0.5225072E+00 0.8581497E+00 0.4030644E+01 0.2000573E-01 0.1748362E+00 -0.2190457E+00 -0.4420943E-01
178 0.424316 0.431966 -0.495200 0.1766963E+00 0.4529519E+00 0.1142624E+01 0.8464610E+01 0.4505553E-02 0.2352445E+00 -0.3572511E+00 -0.1220066E+00
179 3.090081 -2.038228 0.881102 0.1312799E+00 0.5337785E+00 0.9399292E+00 0.4377730E+01 0.1405289E-01 0.1863272E+00 -0.2392097E+00 -0.5288255E-01
180 1.951951 -0.605854 -2.877488 0.2056250E+00 0.7932250E+00 0.2313906E+01 0.6223146E+01 0.1024473E-01 0.3378856E+00 -0.4774649E+00 -0.1395794E+00
181 3.232456 3.270454 0.041763 0.1987406E+00 0.7493651E+00 0.2122046E+01 0.6223920E+01 0.3638180E-02 0.3192270E+00 -0.4511128E+00 -0.1318857E+00
182 3.322224 -0.079281 -3.255491 0.2192523E+00 0.8031534E+00 0.2559041E+01 0.6839982E+01 0.1279547E-01 0.3627570E+00 -0.5247256E+00 -0.1619686E+00
183 3.295235 0.037346 3.299898 0.2002541E+00 0.7499104E+00 0.2147434E+01 0.6298534E+01 0.1768496E-02 0.3217907E+00 -0.4561039E+00 -0.1343131E+00
184 2.877504 0.590097 1.872866 0.1169368E+00 0.4960456E+00 0.7659659E+00 0.3884575E+01 0.2293241E-01 0.1629629E+00 -0.2019143E+00 -0.3895146E-01
185 3.033394 0.837882 -2.056223 0.1261591E+00 0.5061593E+00 0.8230184E+00 0.4320393E+01 0.1332733E-01 0.1754769E+00 -0.2244139E+00 -0.4893703E-01
186 3.308705 -3.297511 -0.023212 0.2000253E+00 0.7530226E+00 0.2149920E+01 0.6260565E+01 0.3397099E-02 0.3219349E+00 -0.4556141E+00 -0.1336792E+00
187 1.220238 -2.498815 -1.840700 0.3072246E+00 -0.1486110E+01 0.5067788E+01 -0.6486180E+01 0.4745136E-02 0.1539473E+00 -0.6794221E+00 -0.5254748E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
68 -1.192250 1.087750 -1.102690 0.5375437E-02 0.2132232E-01 0.1671765E-03 0.5330914E+00 -0.2365920E+00 0.4027335E-02 -0.2724089E-02 0.1303246E-02
84 -1.168554 -1.134967 1.189973 0.4827694E-02 0.1714395E-01 0.1076500E-03 0.5542874E+00 -0.6418152E-01 0.3253271E-02 -0.2220553E-02 0.1032718E-02
86 -2.437960 0.090779 0.120169 0.4500853E-02 0.1831344E-01 0.1537554E-03 0.4616731E+00 -0.2976594E+00 0.3404525E-02 -0.2230689E-02 0.1173836E-02
91 -0.044218 -2.404790 -0.118495 0.3507610E-02 0.1350741E-01 0.8117702E-04 0.4131045E+00 -0.2739120E+00 0.2483734E-02 -0.1590615E-02 0.8931188E-03
111 1.131226 1.082965 1.152567 0.4307782E-02 0.1540671E-01 0.8745109E-04 0.5101048E+00 -0.9977825E-01 0.2895245E-02 -0.1938812E-02 0.9564327E-03
112 0.020566 -0.011736 2.428764 0.3723189E-02 0.1438602E-01 0.9246930E-04 0.4284145E+00 -0.2004909E+00 0.2654470E-02 -0.1712434E-02 0.9420360E-03
119 0.018303 2.297163 -0.013153 0.4521370E-02 0.1823006E-01 0.1485101E-03 0.4673135E+00 -0.2724158E+00 0.3393309E-02 -0.2229102E-02 0.1164207E-02
127 -0.305479 -0.645566 -2.678521 0.3122817E-02 0.1237987E-01 0.8423611E-04 0.3713711E+00 -0.3891878E+00 0.2254875E-02 -0.1414783E-02 0.8400921E-03
138 1.905460 1.925751 -1.946090 0.1183914E-01 0.5287874E-01 0.1240705E-02 0.8014299E+00 -0.7526807E+00 0.1057890E-01 -0.7938113E-02 0.2640787E-02
145 1.949427 -1.972374 1.928961 0.1108570E-01 0.4364801E-01 0.8248014E-03 0.8701364E+00 -0.8210108E+00 0.8857157E-02 -0.6802311E-02 0.2054846E-02
152 1.016693 -1.142180 -1.204006 0.4108215E-02 0.1570009E-01 0.1251477E-03 0.4625225E+00 -0.7697123E+00 0.2919251E-02 -0.1913479E-02 0.1005773E-02
167 2.379203 -0.026680 0.019654 0.3684739E-02 0.1448072E-01 0.8739794E-04 0.4183125E+00 -0.2673098E+00 0.2665848E-02 -0.1711515E-02 0.9543321E-03
177 -1.930227 -1.908899 -1.900552 0.1082612E-01 0.4700606E-01 0.8501363E-03 0.7766889E+00 -0.5821177E+00 0.9355556E-02 -0.6959596E-02 0.2395960E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 131 1 13 2.440649 2.442655 30
2 116 1 24 2.006446 2.006607 28
3 114 1 26 2.008618 2.008791 25
4 136 1 33 1.990735 1.990991 27
5 134 1 39 2.033448 2.033688 28
6 102 1 41 1.814156 1.814162 24
7 146 2 13 1.710135 1.710148 22
8 129 2 14 1.696664 1.696713 23
9 178 2 15 1.721889 1.721909 21
10 130 2 16 1.727288 1.727305 25
11 123 3 15 2.353783 2.355553 30
12 113 3 23 1.985071 1.985486 27
13 121 3 25 1.967638 1.968068 27
14 148 3 34 1.898490 1.898996 27
15 141 3 40 1.883778 1.884135 29
16 142 3 43 1.767209 1.767224 23
17 92 4 16 2.430277 2.432240 28
18 137 4 22 1.940842 1.941026 28
19 140 4 27 1.973211 1.973392 28
20 118 4 35 2.000270 2.000536 27
21 87 4 38 2.131354 2.131640 26
22 144 4 44 1.816518 1.816522 25
23 159 5 13 2.476435 2.478507 29
24 174 5 18 2.098689 2.098994 25
25 155 5 28 2.038364 2.038950 27
26 179 5 29 1.973161 1.973428 25
27 154 5 39 1.952822 1.953080 25
28 186 5 45 1.813216 1.813226 22
29 158 6 15 2.474125 2.476194 29
30 172 6 20 1.942578 1.942766 25
31 168 6 27 1.971415 1.971599 27
32 173 6 31 1.998904 1.999198 24
33 163 6 40 2.114155 2.114429 27
34 181 6 46 1.815561 1.815565 24
35 99 7 16 2.395741 2.397605 28
36 73 7 19 2.004962 2.005315 24
37 105 7 25 1.956014 1.956460 26
38 74 7 32 1.888045 1.888452 25
39 106 7 38 1.874023 1.874357 25
40 81 7 47 1.767133 1.767148 22
41 64 8 14 2.353488 2.355855 27
42 77 8 17 1.957810 1.957990 26
43 98 8 26 1.943572 1.943757 26
44 76 8 30 2.090514 2.090763 26
45 96 8 37 2.093973 2.094333 25
46 63 8 48 1.817052 1.817059 22
47 79 9 14 2.342739 2.344661 27
48 66 9 19 1.908475 1.908890 25
49 90 9 23 1.936994 1.937422 25
50 175 9 30 1.901992 1.902418 24
51 85 9 36 1.988516 1.989215 25
52 61 9 49 1.767419 1.767432 22
53 67 10 16 2.445128 2.447078 27
54 176 10 17 1.990475 1.990658 24
55 89 10 24 1.947973 1.948162 25
56 70 10 32 2.114528 2.114803 26
57 94 10 35 1.996325 1.996589 25
58 60 10 50 1.814565 1.814571 23
59 153 11 13 2.516203 2.518325 29
60 184 11 20 2.010408 2.010579 25
61 164 11 22 2.008028 2.008197 26
62 170 11 29 2.003181 2.003445 26
63 161 11 33 1.995589 1.995848 26
64 183 11 51 1.812846 1.812849 24
65 165 12 15 2.483462 2.484911 29
66 171 12 18 1.876785 1.877016 25
67 180 12 21 1.804752 1.804984 23
68 185 12 31 1.995879 1.996389 25
69 162 12 34 2.089232 2.089664 25
70 182 12 42 1.777931 1.777953 22
71 135 14 28 3.212898 3.215468 35
72 108 16 35 2.616160 2.619938 29
73 117 21 36 3.281295 3.281890 35
74 156 21 54 1.659224 1.660817 24
75 122 25 27 3.289631 3.292254 35
76 110 28 53 1.885326 1.886359 27
77 187 28 54 1.008664 1.008716 18
78 101 36 52 1.004357 1.004411 19
79 97 37 52 1.811874 1.815134 26
80 109 37 53 0.998405 0.998473 18

Timing

Factor
Cpu 278319.29
System 510.60
Elapsed 281032.26


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