GENERAL INFO

Title: /AsTaW As01Ta05W06O39-2H-iso-181501
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114705
Program: ADF 2019
Author: Buils, Jordi
Formula: H2AsO39Ta5W6
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 0.69
System 0.05
Elapsed 1.53

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.35
System 0.06
Elapsed 2.18

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.46
System 0.07
Elapsed 3.17

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.90
System 0.05
Elapsed 1.57

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.45
System 0.07
Elapsed 3.40

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -361.9210 eV
Kinetic Energy 418.4111 eV
Coulomb (Steric+OrbInt) Energy 21.3250 eV
XC Energy -433.5597 eV
Solvation -118.4612 eV
Total Bonding Energy -474.2059 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000060820
Orthogonalized Fragments: 0.00040868460616
SCF: 0.00030252843163

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
5.42603335 0.23194554 -0.17208556 5.43371421

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.10103997 -6.62184554 -49.89153626 27.70988366 -4.24914362 3.39115631

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 4.020834 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.552 41.797 235.766 327.115
Internal Energy (kcal.mol-1): 0.889 0.889 130.481 132.259
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 220.863 226.824
G (kJ.mol-1 // kcal.mol-1) -45606.1 // -10900.1

QTAIM

Geometry in the CP search

Atom x y z
W 0.098539 -2.585999 2.538320
W 0.088032 2.516078 -2.535183
W 2.595263 2.568983 -0.090120
W -2.581610 2.519475 0.105895
W -2.541697 0.112421 2.587208
W 2.559125 0.037312 -2.610926
As -0.100692 -0.081932 -0.068272
Ta -0.095467 2.598972 2.582203
Ta 2.599350 -2.579073 0.115942
Ta -2.665906 -2.560862 -0.160521
Ta -2.607630 -0.251389 -2.763513
Ta 2.573796 -0.099440 2.603472
O 0.928529 -1.013337 0.946099
O -1.093939 -1.034100 -1.051579
O 0.943898 0.918891 -1.007636
O -0.991006 0.962156 0.982286
O -3.036707 -1.092058 1.203479
O 3.114781 -1.131007 -1.205684
O -2.990983 1.179735 -1.057539
O 3.093425 1.233763 1.173940
O 1.353632 -1.142276 -3.196647
O 1.186028 1.200088 3.104911
O -1.138835 1.201561 -3.033818
O -1.157539 -1.127735 3.078039
O -1.140242 3.052048 -1.130904
O -1.198363 -2.979847 1.251603
O 1.214825 3.076566 1.147235
O 1.200436 -3.088921 -1.279181
O 3.476720 -1.530427 1.532791
O -3.553138 -1.624505 -1.623783
O 3.420326 1.570397 -1.481617
O -3.451308 1.550570 1.587078
O 1.476399 -1.572546 3.449413
O 1.552736 1.571126 -3.408903
O -1.562795 1.519821 3.479853
O -1.953367 -1.375973 -4.032381
O -1.572819 -3.807457 -1.283571
O -1.551699 3.456623 1.497601
O 1.466378 -3.497682 1.530574
O 1.501009 3.421857 -1.482692
O -0.252909 -3.785310 3.781256
O 3.878464 -0.091726 -3.783889
O -0.198002 3.776478 -3.732865
O 0.193392 3.883448 3.818802
O 3.840588 -3.855273 -0.172467
O 3.798737 3.826833 0.184510
O -3.812142 3.745034 -0.227221
O -3.971354 -3.720305 0.300530
O -4.024390 0.494370 -3.640836
O -3.772825 -0.219255 3.803458
O 3.821336 0.188950 3.873586
H 1.087582 -2.376546 -1.971281
H -0.619059 -3.513673 -1.266556

Total CPs

Type CP Number
3,-3 53
3,+1 40
3,-1 79
3,+3 13

CP type: (3,-3) Atom

CP # x y z rho
1 0.098539 -2.585999 2.538320 0.4361415E+07
2 0.088032 2.516078 -2.535183 0.4361414E+07
3 2.595263 2.568983 -0.090120 0.4361415E+07
4 -2.581610 2.519475 0.105895 0.4361414E+07
5 -2.541697 0.112421 2.587208 0.4361414E+07
6 2.559125 0.037312 -2.610926 0.4361415E+07
7 -0.100692 -0.081932 -0.068272 0.4276091E+05
8 -0.095467 2.598972 2.582203 0.3882647E+07
9 2.599350 -2.579073 0.115942 0.3882647E+07
10 -2.665906 -2.560862 -0.160521 0.3882647E+07
11 -2.607630 -0.251389 -2.763513 0.3882647E+07
12 2.573796 -0.099440 2.603472 0.3882647E+07
13 0.928529 -1.013337 0.946099 0.3189966E+03
14 -1.093939 -1.034100 -1.051579 0.3190748E+03
15 0.943898 0.918891 -1.007636 0.3190360E+03
16 -0.991006 0.962156 0.982286 0.3190017E+03
17 -3.036707 -1.092058 1.203479 0.3188618E+03
18 3.114781 -1.131007 -1.205684 0.3188248E+03
19 -2.990983 1.179735 -1.057539 0.3190322E+03
20 3.093425 1.233763 1.173940 0.3188408E+03
21 1.353632 -1.142276 -3.196647 0.3192050E+03
22 1.186028 1.200088 3.104911 0.3188226E+03
23 -1.138835 1.201561 -3.033818 0.3188721E+03
24 -1.157539 -1.127735 3.078039 0.3188572E+03
25 -1.140242 3.052048 -1.130904 0.3188468E+03
26 -1.198363 -2.979847 1.251603 0.3188963E+03
27 1.214825 3.076566 1.147235 0.3188426E+03
28 1.200436 -3.088921 -1.279181 0.3186420E+03
29 3.476720 -1.530427 1.532791 0.3188602E+03
30 -3.553138 -1.624505 -1.623783 0.3188228E+03
31 3.420326 1.570397 -1.481617 0.3189452E+03
32 -3.451308 1.550570 1.587078 0.3188997E+03
33 1.476399 -1.572546 3.449413 0.3188882E+03
34 1.552736 1.571126 -3.408903 0.3189001E+03
35 -1.562795 1.519821 3.479853 0.3188949E+03
36 -1.953367 -1.375973 -4.032381 0.3190486E+03
37 -1.572819 -3.807457 -1.283571 0.3186380E+03
38 -1.551699 3.456623 1.497601 0.3188936E+03
39 1.466378 -3.497682 1.530574 0.3188807E+03
40 1.501009 3.421857 -1.482692 0.3189085E+03
41 -0.252909 -3.785310 3.781256 0.3191991E+03
42 3.878464 -0.091726 -3.783889 0.3191703E+03
43 -0.198002 3.776478 -3.732865 0.3192052E+03
44 0.193392 3.883448 3.818802 0.3190700E+03
45 3.840588 -3.855273 -0.172467 0.3190765E+03
46 3.798737 3.826833 0.184510 0.3191930E+03
47 -3.812142 3.745034 -0.227221 0.3191785E+03
48 -3.971354 -3.720305 0.300530 0.3190736E+03
49 -4.024390 0.494370 -3.640836 0.3190199E+03
50 -3.772825 -0.219255 3.803458 0.3192016E+03
51 3.821336 0.188950 3.873586 0.3190748E+03
52 1.087582 -2.376546 -1.971281 0.4414291E+00
53 -0.619059 -3.513673 -1.266556 0.4420938E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 0.069862 -2.969377 0.064425 0.4181271E-02 0.1636219E-01 0.2678028E-03 0.4570380E+00 -0.1899766E+01 0.3038620E-02 -0.1986694E-02 0.1051926E-02
55 -2.202680 1.242885 1.249914 0.2744003E-01 0.1084738E+00 0.1678196E-01 0.1585852E+01 -0.5526078E+01 0.2524661E-01 -0.2337477E-01 0.1871840E-02
56 0.416047 -0.824130 -1.854155 0.5625422E-02 0.2136196E-01 0.4819223E-03 0.5739805E+00 -0.2130248E+01 0.4071217E-02 -0.2801943E-02 0.1269274E-02
57 -0.559455 -0.559229 1.683203 0.8344935E-02 0.3266232E-01 0.8186928E-03 0.7243321E+00 -0.1401325E+01 0.6429486E-02 -0.4693391E-02 0.1736095E-02
58 -2.930225 -0.322381 -0.325629 0.5474029E-02 0.2109782E-01 0.3447225E-03 0.5553337E+00 -0.1296485E+01 0.4004484E-02 -0.2734513E-02 0.1269971E-02
59 0.461936 -1.744844 -0.695436 0.7113966E-02 0.2664638E-01 0.6547386E-03 0.6804996E+00 -0.1652569E+01 0.5196600E-02 -0.3731603E-02 0.1464996E-02
60 -1.708002 -0.562826 0.528800 0.9368288E-02 0.3502637E-01 0.1077859E-02 0.8190651E+00 -0.1571517E+01 0.7033098E-02 -0.5309604E-02 0.1723494E-02
64 -1.049253 2.176796 1.421454 0.2555281E-01 0.9690737E-01 0.1189206E-01 0.1576356E+01 -0.2792908E+01 0.2251625E-01 -0.2080565E-01 0.1710595E-02
66 0.329209 -1.368415 -1.861173 0.5604088E-02 0.2122154E-01 0.4639744E-03 0.5741313E+00 -0.1990326E+01 0.4044587E-02 -0.2783790E-02 0.1260797E-02
67 -0.403983 -1.012245 -2.853516 0.2999427E-02 0.1088274E-01 0.8476071E-04 0.3950074E+00 -0.1271622E+01 0.1992906E-02 -0.1265126E-02 0.7277800E-03
68 -0.321153 -0.529401 -3.229902 0.3020396E-02 0.1075916E-01 0.9647004E-04 0.4042107E+00 -0.1445006E+01 0.1974401E-02 -0.1259011E-02 0.7153898E-03
69 -2.938341 0.173900 0.203940 0.6206968E-02 0.2523280E-01 0.7961780E-03 0.5725062E+00 -0.1140832E+02 0.4807382E-02 -0.3306562E-02 0.1500820E-02
70 -0.631044 0.488686 -1.700462 0.8668356E-02 0.3329442E-01 0.9514242E-03 0.7570703E+00 -0.1537056E+01 0.6599330E-02 -0.4875054E-02 0.1724276E-02
83 -0.662128 -1.669609 0.519060 0.8965955E-02 0.3338354E-01 0.9814389E-03 0.7987455E+00 -0.1574954E+01 0.6674962E-02 -0.5004041E-02 0.1670922E-02
84 -1.693896 0.493218 -0.552059 0.9818057E-02 0.3726189E-01 0.1269226E-02 0.8325126E+00 -0.1635977E+01 0.7502857E-02 -0.5690241E-02 0.1812616E-02
88 -0.113115 0.152584 3.026860 0.5319084E-02 0.2091951E-01 0.5376745E-03 0.5338957E+00 -0.5469392E+01 0.3951952E-02 -0.2674028E-02 0.1277924E-02
89 -2.016502 2.042386 2.051167 0.1205342E-01 0.5408784E-01 0.1615201E-02 0.8072925E+00 -0.1095229E+01 0.1083400E-01 -0.8146045E-02 0.2687957E-02
92 -2.284015 -1.118516 -1.521920 0.2619490E-01 0.1000164E+00 0.1284670E-01 0.1591854E+01 -0.2874536E+01 0.2330321E-01 -0.2160233E-01 0.1700887E-02
93 -1.790627 -1.715823 1.813367 0.1219581E-01 0.5988885E-01 0.2399565E-02 0.7435065E+00 -0.1263610E+01 0.1183680E-01 -0.8701382E-02 0.3135414E-02
94 -0.293645 -2.397957 -1.159368 0.7385102E-02 0.2906223E-01 0.7899789E-03 0.6640667E+00 -0.1672527E+01 0.5647841E-02 -0.4030124E-02 0.1617717E-02
97 -0.145777 3.017698 0.188345 0.5407358E-02 0.2156910E-01 0.5198250E-03 0.5322182E+00 -0.2585295E+01 0.4073160E-02 -0.2754047E-02 0.1319114E-02
99 -0.565867 1.650249 -0.545244 0.8359596E-02 0.3230405E-01 0.8106829E-03 0.7345110E+00 -0.1414356E+01 0.6372662E-02 -0.4669311E-02 0.1703351E-02
107 0.522041 1.690111 0.511018 0.7010094E-02 0.2692764E-01 0.5485659E-03 0.6570847E+00 -0.1389438E+01 0.5225179E-02 -0.3718448E-02 0.1506731E-02
109 2.158075 -1.067522 1.400766 0.2359735E-01 0.8600607E-01 0.9797117E-02 0.1555450E+01 -0.3336238E+01 0.1990844E-01 -0.1831536E-01 0.1593082E-02
114 -1.045198 1.431898 2.196610 0.2488255E-01 0.9429041E-01 0.1076813E-01 0.1549901E+01 -0.2469722E+01 0.2180427E-01 -0.2003593E-01 0.1768336E-02
120 1.700172 0.511750 0.538801 0.6645990E-02 0.2529875E-01 0.4827847E-03 0.6399023E+00 -0.1385819E+01 0.4890988E-02 -0.3457289E-02 0.1433699E-02
121 -1.756166 1.746060 -1.746130 0.1128165E-01 0.5446204E-01 0.2041542E-02 0.7180262E+00 -0.1297356E+01 0.1070639E-01 -0.7797267E-02 0.2909121E-02
127 0.169611 -0.136886 3.033453 0.5278862E-02 0.2079594E-01 0.4931834E-03 0.5303165E+00 -0.2835633E+01 0.3925508E-02 -0.2652031E-02 0.1273477E-02
129 0.525932 0.504816 1.715568 0.7037655E-02 0.2664928E-01 0.5353819E-03 0.6683043E+00 -0.1386067E+01 0.5183623E-02 -0.3704926E-02 0.1478697E-02
140 1.688248 -0.591876 -0.554202 0.7582937E-02 0.2907448E-01 0.6438735E-03 0.6936870E+00 -0.1394843E+01 0.5686105E-02 -0.4103589E-02 0.1582516E-02
142 1.391163 -2.224581 1.027243 0.2572954E-01 0.9797504E-01 0.1188178E-01 0.1577191E+01 -0.2605024E+01 0.2276773E-01 -0.2104170E-01 0.1726029E-02
144 1.371979 1.061560 -2.191247 0.2777148E-01 0.1091398E+00 0.1634403E-01 0.1608033E+01 -0.3968066E+01 0.2550248E-01 -0.2372002E-01 0.1782464E-02
145 2.053321 2.054420 -2.028870 0.1223392E-01 0.5831030E-01 0.1993201E-02 0.7676161E+00 -0.1150404E+01 0.1158338E-01 -0.8589185E-02 0.2994195E-02
150 1.992896 -2.018838 1.980729 0.1149212E-01 0.4845369E-01 0.1229620E-02 0.8323129E+00 -0.1042186E+01 0.9755974E-02 -0.7398526E-02 0.2357448E-02
151 1.362309 2.132552 -1.067633 0.2571795E-01 0.9926754E-01 0.1329645E-01 0.1555488E+01 -0.3704013E+01 0.2297832E-01 -0.2113975E-01 0.1838568E-02
153 2.165513 1.107366 -1.341667 0.2515142E-01 0.9961484E-01 0.1397651E-01 0.1493574E+01 -0.5186653E+01 0.2280173E-01 -0.2069975E-01 0.2101981E-02
154 1.801143 1.802398 1.806196 0.1144947E-01 0.5348250E-01 0.1905068E-02 0.7493945E+00 -0.1249474E+01 0.1058373E-01 -0.7796833E-02 0.2786896E-02
156 1.890315 -1.743673 -1.829113 0.1330464E-01 0.6015022E-01 0.2837863E-02 0.8558178E+00 -0.1428902E+01 0.1216994E-01 -0.9302321E-02 0.2867617E-02
158 1.425168 -1.027182 2.159377 0.2412689E-01 0.9119872E-01 0.9737096E-02 0.1522159E+01 -0.2292617E+01 0.2098391E-01 -0.1916814E-01 0.1815770E-02
166 3.049721 -0.088437 0.121958 0.4787657E-02 0.1863745E-01 0.4096730E-03 0.5028423E+00 -0.3469599E+01 0.3496728E-02 -0.2334095E-02 0.1162633E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
61 -3.007791 0.875291 2.045397 0.1328002E+00 0.5176503E+00 0.9052316E+00 0.4601593E+01 0.4506752E-01 0.1855257E+00 -0.2416388E+00 -0.5611313E-01
62 -2.023381 3.002398 0.844915 0.1350247E+00 0.5373500E+00 0.9496289E+00 0.4557336E+01 0.1874833E-01 0.1915952E+00 -0.2488529E+00 -0.5725769E-01
63 -3.367953 0.148509 -3.233065 0.1938034E+00 0.7307676E+00 0.2016357E+01 0.6120253E+01 0.2197562E-01 0.3081481E+00 -0.4336042E+00 -0.1254562E+00
65 -3.366622 -3.183354 0.085647 0.2035942E+00 0.7802633E+00 0.2265508E+01 0.6222731E+01 0.3810295E-02 0.3323509E+00 -0.4696360E+00 -0.1372851E+00
71 -0.282701 -1.219164 -3.561164 0.3855361E-02 0.1329839E-01 0.3125941E-03 0.4911970E+00 0.1886998E+00 0.2488571E-02 -0.1652544E-02 0.8360273E-03
73 -3.124374 -2.056509 -0.940345 0.1389627E+00 0.5603057E+00 0.1054285E+01 0.4585134E+01 0.4389188E-01 0.2004291E+00 -0.2607819E+00 -0.6035272E-01
74 -2.851952 -1.782632 0.560539 0.1077278E+00 0.4636845E+00 0.6553408E+00 0.3624687E+01 0.8374605E-02 0.1473104E+00 -0.1786997E+00 -0.3138926E-01
75 -3.096204 -0.975226 -2.152724 0.1165444E+00 0.4663011E+00 0.7207528E+00 0.4109277E+01 0.1301466E-01 0.1575569E+00 -0.1985385E+00 -0.4098159E-01
76 -3.245087 3.179892 -0.072834 0.2245979E+00 0.8331270E+00 0.2716916E+01 0.6864014E+01 0.1161883E-01 0.3771293E+00 -0.5459768E+00 -0.1688475E+00
79 -1.752613 1.708144 0.535167 0.4746087E-01 0.1887526E+00 0.8815040E-01 0.2271327E+01 0.3849240E-01 0.4932205E-01 -0.5145595E-01 -0.2133905E-02
80 -3.026462 1.997320 0.892927 0.1333921E+00 0.5144856E+00 0.9098474E+00 0.4664339E+01 0.4030651E-01 0.1857366E+00 -0.2428518E+00 -0.5711517E-01
81 -2.791746 -0.530189 1.844776 0.1563835E+00 0.6508333E+00 0.1372587E+01 0.4806124E+01 0.8602501E-02 0.2388049E+00 -0.3149016E+00 -0.7609662E-01
82 -2.941383 0.147943 0.176771 0.6207214E-02 0.2499099E-01 0.8217880E-03 0.5780839E+00 0.1039632E+02 0.4767119E-02 -0.3286490E-02 0.1480629E-02
86 -3.205809 -0.065381 3.243149 0.2283397E+00 0.8452139E+00 0.2813798E+01 0.6954761E+01 0.4643953E-02 0.3857965E+00 -0.5602895E+00 -0.1744930E+00
87 -2.801705 0.497572 -1.864653 0.6230027E-01 0.2727042E+00 0.1999172E+00 0.2474027E+01 0.9314416E-02 0.7356227E-01 -0.7894849E-01 -0.5386220E-02
90 -0.028487 0.066695 3.029223 0.5323544E-02 0.2065570E-01 0.5803247E-03 0.5414704E+00 0.5672777E+01 0.3908635E-02 -0.2653346E-02 0.1255289E-02
91 -1.837136 -1.754956 -0.586949 0.4913975E-01 0.2076631E+00 0.1106644E+00 0.2187638E+01 0.2641892E-01 0.5353934E-01 -0.5516290E-01 -0.1623559E-02
96 -1.813568 2.787308 -0.550270 0.1297652E+00 0.5291099E+00 0.9040582E+00 0.4331759E+01 0.1131013E-01 0.1836840E+00 -0.2350905E+00 -0.5140652E-01
98 -2.255739 -0.854345 -3.444207 0.1973875E+00 0.7674435E+00 0.2143100E+01 0.6008500E+01 0.1261091E-01 0.3200399E+00 -0.4482190E+00 -0.1281790E+00
100 -1.833580 0.513460 -2.896062 0.9479751E-01 0.4157807E+00 0.5093414E+00 0.3266458E+01 0.9676195E-02 0.1258855E+00 -0.1478259E+00 -0.2194037E-01
101 -1.734097 0.525954 1.748738 0.4801375E-01 0.1900029E+00 0.9014972E-01 0.2300359E+01 0.1907165E-01 0.4987861E-01 -0.5225649E-01 -0.2377881E-02
103 -2.010379 0.862563 3.046470 0.1473954E+00 0.5808411E+00 0.1143879E+01 0.4879354E+01 0.3479750E-01 0.2148956E+00 -0.2845809E+00 -0.6968529E-01
104 -1.810674 -0.626571 -1.870455 0.4246609E-01 0.1809853E+00 0.8080888E-01 0.1968069E+01 0.2506900E-01 0.4500554E-01 -0.4476474E-01 0.2407964E-03
105 3.019578 2.026421 -0.833313 0.1595725E+00 0.6282390E+00 0.1366416E+01 0.5149340E+01 0.3985569E-01 0.2394988E+00 -0.3219379E+00 -0.8243909E-01
106 -0.528545 1.742839 1.744620 0.3911568E-01 0.1658438E+00 0.6475248E-01 0.1872832E+01 0.2117687E-01 0.4058220E-01 -0.3970344E-01 0.8787509E-03
110 0.267318 -1.076389 -1.982183 0.5751369E-02 0.2174898E-01 0.6745966E-03 0.5849602E+00 0.4016275E+00 0.4154925E-02 -0.2872605E-02 0.1282320E-02
111 0.004594 -3.374645 -1.267230 0.3090524E-01 0.9263184E-01 0.3696050E-01 0.2264156E+01 0.1898699E-01 0.2417751E-01 -0.2519706E-01 -0.1019552E-02
112 -0.834346 -3.578655 -1.269716 0.3176695E+00 -0.1595716E+01 0.5498815E+01 -0.6386799E+01 0.1946242E-02 0.1586939E+00 -0.7163170E+00 -0.5576230E+00
113 -0.531159 0.419407 0.436220 0.1741436E+00 0.4437063E+00 0.1098264E+01 0.8433932E+01 0.2408919E-02 0.2298756E+00 -0.3488246E+00 -0.1189490E+00
115 -0.569113 1.809064 -2.788091 0.1698975E+00 0.7116939E+00 0.1648226E+01 0.5046203E+01 0.1768467E-01 0.2682553E+00 -0.3585872E+00 -0.9033183E-01
116 -0.596179 -2.781039 1.846678 0.1690422E+00 0.7062701E+00 0.1633107E+01 0.5042363E+01 0.1942351E-01 0.2660979E+00 -0.3556283E+00 -0.8953040E-01
117 -0.870706 2.021745 3.045235 0.1130956E+00 0.4632868E+00 0.6903260E+00 0.3934048E+01 0.1023153E-01 0.1531558E+00 -0.1904900E+00 -0.3733413E-01
118 -0.567424 2.783737 -1.784835 0.1404949E+00 0.5797853E+00 0.1079805E+01 0.4512810E+01 0.1278293E-01 0.2056501E+00 -0.2663539E+00 -0.6070377E-01
122 -0.866031 3.041711 2.000625 0.1203426E+00 0.4930312E+00 0.7864719E+00 0.4099882E+01 0.1530728E-01 0.1663956E+00 -0.2095334E+00 -0.4313780E-01
123 0.503364 1.682590 -1.736753 0.5017248E-01 0.1982893E+00 0.1003525E+00 0.2371864E+01 0.1067577E-01 0.5264468E-01 -0.5571704E-01 -0.3072363E-02
124 -0.566896 -1.810160 2.808954 0.1216045E+00 0.4970619E+00 0.7824730E+00 0.4137954E+01 0.9405739E-02 0.1685445E+00 -0.2128235E+00 -0.4427899E-01
125 0.101143 -1.991874 -1.175217 0.8501148E-02 0.3315582E-01 0.1795166E-02 0.7359519E+00 0.1796111E+00 0.6542681E-02 -0.4796408E-02 0.1746273E-02
130 -0.090116 -3.232789 3.208660 0.2280490E+00 0.8444609E+00 0.2806097E+01 0.6946199E+01 0.6887667E-02 0.3851515E+00 -0.5591879E+00 -0.1740363E+00
131 0.584704 1.852652 2.850918 0.1304217E+00 0.5533939E+00 0.9721859E+00 0.4176657E+01 0.1800443E-01 0.1885380E+00 -0.2387275E+00 -0.5018952E-01
132 1.717948 0.467585 -1.777694 0.4223920E-01 0.1637524E+00 0.6543163E-01 0.2155850E+01 0.1288211E-01 0.4200145E-01 -0.4306482E-01 -0.1063364E-02
133 -0.064965 3.195848 -3.181141 0.2282976E+00 0.8483415E+00 0.2821411E+01 0.6926990E+01 0.4237874E-02 0.3862425E+00 -0.5603996E+00 -0.1741571E+00
134 0.501201 -1.764739 1.707872 0.4803430E-01 0.1903277E+00 0.9048258E-01 0.2298073E+01 0.1665990E-01 0.4994572E-01 -0.5230954E-01 -0.2363811E-02
135 0.830748 -2.034363 3.008089 0.1451335E+00 0.5773348E+00 0.1115973E+01 0.4784080E+01 0.3423614E-01 0.2113065E+00 -0.2782792E+00 -0.6697276E-01
136 0.837906 2.979452 -1.966172 0.1301507E+00 0.5162956E+00 0.8786491E+00 0.4461275E+01 0.4068565E-01 0.1820216E+00 -0.2349694E+00 -0.5294773E-01
137 0.599613 2.840649 1.819429 0.1186711E+00 0.5096789E+00 0.8063357E+00 0.3874579E+01 0.1428058E-01 0.1672295E+00 -0.2070392E+00 -0.3980973E-01
138 0.058795 3.288395 3.245985 0.2036446E+00 0.7674877E+00 0.2232865E+01 0.6328922E+01 0.3787622E-02 0.3303050E+00 -0.4687381E+00 -0.1384331E+00
139 0.392771 -0.532528 0.419755 0.1775515E+00 0.4597957E+00 0.1163202E+01 0.8405988E+01 0.2700373E-02 0.2376758E+00 -0.3604027E+00 -0.1227269E+00
141 -0.584788 -0.540436 -0.542174 0.1888859E+00 0.5041513E+00 0.1346358E+01 0.8499334E+01 0.2067023E-01 0.2625648E+00 -0.3990918E+00 -0.1365270E+00
143 0.399986 0.399835 -0.521691 0.1756762E+00 0.4476272E+00 0.1123776E+01 0.8483045E+01 0.9893862E-03 0.2328229E+00 -0.3537391E+00 -0.1209161E+00
146 0.827691 -3.055906 1.992790 0.1493359E+00 0.5736344E+00 0.1155953E+01 0.5049536E+01 0.3327977E-01 0.2162969E+00 -0.2891852E+00 -0.7288829E-01
147 1.113418 -2.536810 -1.814215 0.3157841E+00 -0.1562776E+01 0.5405139E+01 -0.6457041E+01 0.4148799E-02 0.1599919E+00 -0.7106778E+00 -0.5506859E+00
148 1.201537 -1.955568 -2.379288 0.3926251E-01 0.1164401E+00 0.6316690E-01 0.2684154E+01 0.9535692E-02 0.3242930E-01 -0.3574859E-01 -0.3319290E-02
152 0.867445 2.003674 -2.982785 0.1409827E+00 0.5509851E+00 0.1035292E+01 0.4776205E+01 0.5349205E-01 0.2014816E+00 -0.2652169E+00 -0.6373531E-01
155 2.004021 3.005346 -0.828691 0.1354907E+00 0.5299178E+00 0.9515348E+00 0.4647870E+01 0.2900621E-01 0.1909442E+00 -0.2494089E+00 -0.5846471E-01
157 1.725316 -1.759358 0.514133 0.4175885E-01 0.1757639E+00 0.7462043E-01 0.1970596E+01 0.2069469E-01 0.4372563E-01 -0.4351029E-01 0.2153366E-03
159 1.715923 -0.541358 1.737471 0.3503581E-01 0.1454841E+00 0.4848746E-01 0.1776852E+01 0.2079059E-01 0.3501834E-01 -0.3366565E-01 0.1352687E-02
161 1.833373 0.590991 2.860336 0.1308571E+00 0.5575298E+00 0.9818870E+00 0.4168764E+01 0.1495971E-01 0.1897637E+00 -0.2401450E+00 -0.5038127E-01
162 2.018349 0.850921 -3.015157 0.1241183E+00 0.4816952E+00 0.7817832E+00 0.4418080E+01 0.2994203E-01 0.1689562E+00 -0.2174886E+00 -0.4853241E-01
163 1.992665 -3.052369 0.862959 0.1123716E+00 0.4611455E+00 0.6826210E+00 0.3910236E+01 0.1797880E-01 0.1519904E+00 -0.1886945E+00 -0.3670404E-01
164 1.862428 -2.828232 -0.625786 0.1131702E+00 0.4469248E+00 0.6684165E+00 0.4082556E+01 0.1058079E+00 0.1505123E+00 -0.1892934E+00 -0.3878108E-01
165 1.855167 2.825628 0.568504 0.1479645E+00 0.6131426E+00 0.1214696E+01 0.4652082E+01 0.1092260E-01 0.2210400E+00 -0.2887943E+00 -0.6775434E-01
167 1.986106 -0.877294 3.039119 0.1154920E+00 0.4709256E+00 0.7204039E+00 0.4007875E+01 0.8009629E-02 0.1571297E+00 -0.1965280E+00 -0.3939832E-01
168 2.837325 0.607154 1.844955 0.1121050E+00 0.4832587E+00 0.7151710E+00 0.3716567E+01 0.1603635E-01 0.1553791E+00 -0.1899435E+00 -0.3456442E-01
169 2.857578 -1.812849 -0.587573 0.1111224E+00 0.4740225E+00 0.6930091E+00 0.3733795E+01 0.2113456E-01 0.1527497E+00 -0.1869938E+00 -0.3424408E-01
170 2.846498 1.853111 0.584496 0.1545217E+00 0.6330220E+00 0.1322531E+01 0.4843698E+01 0.1306392E-01 0.2332606E+00 -0.3082658E+00 -0.7500514E-01
171 3.041528 -0.856623 2.027934 0.1219501E+00 0.5008032E+00 0.8088004E+00 0.4126510E+01 0.4267564E-02 0.1695743E+00 -0.2139477E+00 -0.4437346E-01
172 2.843610 -0.584142 -1.857489 0.1528739E+00 0.6172501E+00 0.1278215E+01 0.4879485E+01 0.1536411E-01 0.2283693E+00 -0.3024261E+00 -0.7405677E-01
173 3.244690 3.247736 0.057399 0.2283882E+00 0.8293808E+00 0.2773360E+01 0.7090041E+01 0.3211480E-02 0.3832444E+00 -0.5591437E+00 -0.1758992E+00
174 3.270411 -0.031691 -3.243825 0.2237716E+00 0.8236201E+00 0.2683600E+01 0.6900720E+01 0.1181830E-01 0.3740855E+00 -0.5422659E+00 -0.1681805E+00
175 3.243667 0.054662 3.285591 0.2052324E+00 0.7674648E+00 0.2257753E+01 0.6411571E+01 0.5609796E-02 0.3329381E+00 -0.4740100E+00 -0.1410719E+00
177 -2.788628 1.795705 -0.518549 0.1929026E+00 0.7887810E+00 0.2118047E+01 0.5626267E+01 0.1638134E-01 0.3163757E+00 -0.4355561E+00 -0.1191804E+00
178 -2.071228 -3.207363 -0.748155 0.1248890E+00 0.4781366E+00 0.8137319E+00 0.4497121E+01 0.9513621E-01 0.1692827E+00 -0.2190313E+00 -0.4974855E-01
179 -1.890680 -2.771590 0.584678 0.9715044E-01 0.4222006E+00 0.5300229E+00 0.3350958E+01 0.3045400E-01 0.1293158E+00 -0.1530814E+00 -0.2376563E-01
180 1.908092 -0.598059 -2.921499 0.2157500E+00 0.8285915E+00 0.2563104E+01 0.6454424E+01 0.1611103E-01 0.3609353E+00 -0.5147227E+00 -0.1537874E+00
181 1.737920 1.713562 -0.543526 0.3601184E-01 0.1391144E+00 0.4354559E-01 0.1945284E+01 0.2952498E-01 0.3446145E-01 -0.3414429E-01 0.3171549E-03
182 3.054938 -2.014682 0.867822 0.1328835E+00 0.5414766E+00 0.9679309E+00 0.4403711E+01 0.1148499E-01 0.1896005E+00 -0.2438319E+00 -0.5423138E-01
183 2.998283 0.845894 -2.006557 0.9952082E-01 0.3996529E+00 0.4904075E+00 0.3685135E+01 0.1166884E-01 0.1279745E+00 -0.1560357E+00 -0.2806122E-01
184 3.265612 -3.264537 -0.038143 0.2052223E+00 0.7740776E+00 0.2271344E+01 0.6356277E+01 0.6611670E-02 0.3340234E+00 -0.4745275E+00 -0.1405040E+00
185 -1.801770 -0.550726 2.830846 0.1472761E+00 0.6086296E+00 0.1198965E+01 0.4650297E+01 0.1859669E-01 0.2193678E+00 -0.2865782E+00 -0.6721038E-01

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
72 -0.066501 -2.449555 -0.099278 0.3776293E-02 0.1479215E-01 0.1058675E-03 0.4266037E+00 -0.2220733E+00 0.2728291E-02 -0.1758545E-02 0.9697466E-03
77 -1.933671 1.960355 1.970693 0.1201963E-01 0.5341867E-01 0.1280293E-02 0.8135890E+00 -0.8652109E+00 0.1071398E-01 -0.8073293E-02 0.2640688E-02
78 -1.137677 1.114694 -1.159029 0.5240663E-02 0.2021644E-01 0.1501853E-03 0.5389545E+00 -0.4114151E+00 0.3823396E-02 -0.2592682E-02 0.1230714E-02
85 -2.340177 -0.041651 -0.009388 0.5135616E-02 0.2083851E-01 0.2073024E-03 0.5055150E+00 -0.5516239E+00 0.3912010E-02 -0.2614391E-02 0.1297619E-02
95 -1.148217 -1.112629 1.168215 0.5342884E-02 0.2060745E-01 0.1552907E-03 0.5460285E+00 -0.2953692E+00 0.3903418E-02 -0.2654975E-02 0.1248443E-02
102 0.036623 0.008062 2.328335 0.4246085E-02 0.1702932E-01 0.1231342E-03 0.4505369E+00 -0.2584524E+00 0.3157901E-02 -0.2058472E-02 0.1099429E-02
108 1.103921 1.079458 1.092398 0.4085149E-02 0.1531812E-01 0.8597736E-04 0.4696283E+00 -0.6238681E-01 0.2852762E-02 -0.1875995E-02 0.9767671E-03
119 0.029297 2.288310 0.022826 0.4266956E-02 0.1730077E-01 0.1253917E-03 0.4471068E+00 -0.2646891E+00 0.3205766E-02 -0.2086339E-02 0.1119427E-02
126 1.027553 -1.149849 -1.252353 0.4382787E-02 0.1654178E-01 0.1237890E-03 0.4889693E+00 -0.6075812E+00 0.3093980E-02 -0.2052516E-02 0.1041464E-02
128 -0.357757 -0.648477 -2.884581 0.2921341E-02 0.1069266E-01 0.7063913E-04 0.3847374E+00 -0.3179540E+00 0.1953522E-02 -0.1233878E-02 0.7196442E-03
149 1.963954 -1.987341 1.950361 0.1149049E-01 0.4829006E-01 0.1125824E-02 0.8349353E+00 -0.9519229E+00 0.9728304E-02 -0.7384094E-02 0.2344210E-02
160 2.340424 -0.002503 0.030949 0.3849082E-02 0.1539271E-01 0.1004072E-03 0.4232138E+00 -0.2308538E+00 0.2836886E-02 -0.1825594E-02 0.1011292E-02
176 1.913245 1.900742 -1.889258 0.1204082E-01 0.5674514E-01 0.1329610E-02 0.7681479E+00 -0.7274149E+00 0.1127372E-01 -0.8361151E-02 0.2912568E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 134 1 13 2.386905 2.388617 29
2 124 1 24 1.998891 1.999287 26
3 116 1 26 1.868879 1.869235 27
4 135 1 33 1.937957 1.938503 28
5 146 1 39 1.928134 1.928579 25
6 130 1 41 1.762598 1.762613 24
7 139 2 13 1.719233 1.719257 23
8 141 2 14 1.691169 1.691205 22
9 143 2 15 1.724883 1.724901 22
10 113 2 16 1.728135 1.728148 22
11 123 3 15 2.370003 2.371669 29
12 115 3 23 1.865956 1.866249 25
13 118 3 25 1.941113 1.941622 26
14 152 3 34 1.949790 1.950325 25
15 136 3 40 1.981080 1.981623 28
16 133 3 43 1.762064 1.762079 24
17 106 4 16 2.457822 2.460020 32
18 131 4 22 1.967824 1.968006 27
19 137 4 27 2.001023 2.001290 27
20 117 4 35 2.030614 2.030853 27
21 122 4 38 2.008118 2.008423 27
22 138 4 44 1.806238 1.806240 23
23 157 5 13 2.435638 2.437606 28
24 169 5 18 2.027131 2.027444 27
25 164 5 28 2.040411 2.040993 26
26 182 5 29 1.968983 1.969248 27
27 163 5 39 2.031908 2.032185 25
28 184 5 45 1.803479 1.803485 24
29 181 6 15 2.508316 2.509859 29
30 170 6 20 1.904948 1.905292 27
31 165 6 27 1.922056 1.922427 26
32 105 6 31 1.901096 1.901580 28
33 155 6 40 1.965717 1.966231 26
34 173 6 46 1.762372 1.762383 23
35 79 7 16 2.392348 2.393875 30
36 177 7 19 1.821008 1.821322 23
37 96 7 25 1.972523 1.972876 27
38 80 7 32 1.972068 1.972535 26
39 62 7 38 1.968707 1.969195 27
40 76 7 47 1.768381 1.768396 25
41 91 8 14 2.365601 2.368114 30
42 74 8 17 2.038473 2.038700 26
43 179 8 26 2.079261 2.079472 25
44 73 8 30 1.950661 1.950997 26
45 178 8 37 2.002518 2.003283 25
46 65 8 48 1.805843 1.805858 26
47 104 9 14 2.415495 2.418136 30
48 87 9 19 2.259518 2.259757 26
49 100 9 23 2.083624 2.083811 26
50 75 9 30 2.019509 2.019759 26
51 98 9 36 1.817354 1.817377 24
52 63 9 49 1.825667 1.825696 24
53 101 10 16 2.387983 2.389659 30
54 81 10 17 1.900135 1.900488 27
55 185 10 24 1.922185 1.922693 25
56 61 10 32 1.973809 1.974346 26
57 103 10 35 1.932832 1.933344 27
58 86 10 50 1.762087 1.762097 23
59 159 11 13 2.507787 2.509916 29
60 168 11 20 2.022624 2.022832 25
61 161 11 22 1.966244 1.966440 26
62 171 11 29 2.002337 2.002625 26
63 167 11 33 2.022359 2.022615 25
64 175 11 51 1.803529 1.803533 25
65 132 12 15 2.440630 2.442145 29
66 172 12 18 1.910086 1.910363 26
67 180 12 21 1.785416 1.785519 25
68 183 12 31 2.089822 2.090262 28
69 162 12 34 2.000542 2.001108 25
70 174 12 42 1.770071 1.770094 24
71 110 14 21 3.256321 3.287131 35
72 125 14 28 3.088405 3.100119 33
73 82 17 19 3.205516 3.226348 35
74 71 21 36 3.418963 3.422863 37
75 148 21 52 1.759469 1.764381 25
76 90 22 24 3.303299 3.308326 35
77 147 28 52 0.999608 0.999665 20
78 111 28 53 1.868458 1.869079 27
79 112 37 53 0.998127 0.998199 19

Timing

Factor
Cpu 266096.93
System 781.94
Elapsed 268378.22


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