GENERAL INFO

Title: /AsTaW As01Ta03W09O40-0H-iso-25200
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114949
Program: ADF 2019
Author: Buils, Jordi
Formula: AsO40Ta3W9
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( PBEc PBEx )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM
Temperature 298.150000 K
Pressure 1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: -6
Multiplicity: 1

Solvation input

Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 1.93000 Å
Dielectric Constant (EPSL) 78.39000
COSMO equation is solved iteratively- conjugate-gradient
Maximun of Iterations for Charges (NCIX) 1000
Criterion for Charge convergence (CCNV) 1.0E-08
Geometry-dependent empirical factor 0.00000

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.01
System 0.05
Elapsed 1.84

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.81
System 0.06
Elapsed 2.44

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.69
System 0.04
Elapsed 1.92

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.82
System 0.05
Elapsed 2.55

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -401.7241 eV
Kinetic Energy 426.7823 eV
Coulomb (Steric+OrbInt) Energy -41.2264 eV
XC Energy -416.5328 eV
Solvation -42.0720 eV
Total Bonding Energy -474.7730 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000065006
Orthogonalized Fragments: 0.00054068651156
SCF: 0.00035602774029

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
-10.97760680 3.91934086 0.11700114 11.65687665

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.43087280 17.24138248 0.83336953 11.43058301 -3.24093215 1.00028979

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.702985 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.769 41.990 230.279 322.037
Internal Energy (kcal.mol-1): 0.889 0.889 123.094 124.872
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 223.534 229.495
G (kJ.mol-1 // kcal.mol-1) -45685.4 // -10919.1

QTAIM

Geometry in the CP search

Atom x y z
W 0.150402 -2.581870 2.574821
W -0.060430 -2.563629 -2.558116
W 0.130204 2.564905 -2.568083
W -0.078570 2.550681 2.547980
W 2.584476 2.548229 -0.109328
W -2.553641 2.556493 0.106966
W -2.544568 -2.552861 -0.108194
W -2.550246 -0.111944 -2.552808
W -2.540665 0.104092 2.548278
Ta 2.639790 -2.584153 0.111919
Ta 2.612035 -0.140686 2.596513
Ta 2.604950 0.086504 -2.591590
O 0.998646 -0.992855 0.990544
O -0.961468 -0.979207 -0.980194
O 0.998164 0.974341 -0.974950
O -0.971365 0.976021 0.979694
O -3.025806 -1.127582 1.137720
O 3.092300 -1.217814 -1.226297
O -3.016311 1.142609 -1.138890
O 3.037292 1.235435 1.164792
O 1.122677 -1.201233 -3.099292
O 1.125192 1.206702 3.038339
O -1.174482 1.163568 -2.996344
O -1.167730 -1.137576 2.986325
O -1.173527 2.994295 -1.144561
O -1.183539 -2.985199 1.156738
O 1.116155 3.033366 1.133712
O 1.115723 -3.064248 -1.200890
O 3.497817 -1.564356 1.573060
O -3.434708 -1.489385 -1.496615
O 3.441027 1.607478 -1.519005
O -3.426412 1.510784 1.505246
O 1.456596 -1.557626 3.492194
O 1.460628 1.575675 -3.457209
O -1.540973 1.535780 3.403488
O -1.551960 -1.508747 -3.403306
O -1.560544 -3.401032 -1.519821
O -1.544887 3.415172 1.504870
O 1.452341 -3.479182 1.565186
O 1.468391 3.441999 -1.502294
O -0.279654 -3.769116 3.771425
O 0.162550 -3.789755 -3.773508
O -0.251788 3.793965 -3.736674
O 0.196173 3.790337 3.737446
O 3.812460 -3.886229 -0.194790
O 3.724343 3.821705 0.212846
O -3.771100 3.752233 -0.223826
O -3.767171 -3.743528 0.219346
O -3.766412 0.220186 -3.748481
O -3.752102 -0.214712 3.753253
O 3.803282 0.215778 3.865580
O 3.818395 -0.164893 -3.864789
As 0.027951 -0.009514 0.011676

Total CPs

Type CP Number
3,-3 53
3,+1 36
3,-1 78
3,+3 10

CP type: (3,-3) Atom

CP # x y z rho
1 0.150402 -2.581870 2.574821 0.4361414E+07
2 -0.060430 -2.563629 -2.558116 0.4361414E+07
3 0.130204 2.564905 -2.568083 0.4361414E+07
4 -0.078570 2.550681 2.547980 0.4361414E+07
5 2.584476 2.548229 -0.109328 0.4361414E+07
6 -2.553641 2.556493 0.106966 0.4361414E+07
7 -2.544568 -2.552861 -0.108194 0.4361414E+07
8 -2.550246 -0.111944 -2.552808 0.4361414E+07
9 -2.540665 0.104092 2.548278 0.4361414E+07
10 2.639790 -2.584153 0.111919 0.3882646E+07
11 2.612035 -0.140686 2.596513 0.3882646E+07
12 2.604950 0.086504 -2.591590 0.3882646E+07
13 0.998646 -0.992855 0.990544 0.3190182E+03
14 -0.961468 -0.979207 -0.980194 0.3190228E+03
15 0.998164 0.974341 -0.974950 0.3190222E+03
16 -0.971365 0.976021 0.979694 0.3190162E+03
17 -3.025806 -1.127582 1.137720 0.3188656E+03
18 3.092300 -1.217814 -1.226297 0.3188169E+03
19 -3.016311 1.142609 -1.138890 0.3188659E+03
20 3.037292 1.235435 1.164792 0.3188575E+03
21 1.122677 -1.201233 -3.099292 0.3188605E+03
22 1.125192 1.206702 3.038339 0.3188871E+03
23 -1.174482 1.163568 -2.996344 0.3188571E+03
24 -1.167730 -1.137576 2.986325 0.3188723E+03
25 -1.173527 2.994295 -1.144561 0.3188693E+03
26 -1.183539 -2.985199 1.156738 0.3188644E+03
27 1.116155 3.033366 1.133712 0.3188643E+03
28 1.115723 -3.064248 -1.200890 0.3188858E+03
29 3.497817 -1.564356 1.573060 0.3188765E+03
30 -3.434708 -1.489385 -1.496615 0.3189478E+03
31 3.441027 1.607478 -1.519005 0.3189286E+03
32 -3.426412 1.510784 1.505246 0.3189508E+03
33 1.456596 -1.557626 3.492194 0.3189265E+03
34 1.460628 1.575675 -3.457209 0.3189518E+03
35 -1.540973 1.535780 3.403488 0.3189475E+03
36 -1.551960 -1.508747 -3.403306 0.3189564E+03
37 -1.560544 -3.401032 -1.519821 0.3189528E+03
38 -1.544887 3.415172 1.504870 0.3189553E+03
39 1.452341 -3.479182 1.565186 0.3189498E+03
40 1.468391 3.441999 -1.502294 0.3189450E+03
41 -0.279654 -3.769116 3.771425 0.3193086E+03
42 0.162550 -3.789755 -3.773508 0.3193031E+03
43 -0.251788 3.793965 -3.736674 0.3193150E+03
44 0.196173 3.790337 3.737446 0.3193093E+03
45 3.812460 -3.886229 -0.194790 0.3191599E+03
46 3.724343 3.821705 0.212846 0.3193115E+03
47 -3.771100 3.752233 -0.223826 0.3193171E+03
48 -3.767171 -3.743528 0.219346 0.3193206E+03
49 -3.766412 0.220186 -3.748481 0.3193213E+03
50 -3.752102 -0.214712 3.753253 0.3193190E+03
51 3.803282 0.215778 3.865580 0.3191712E+03
52 3.818395 -0.164893 -3.864789 0.3191702E+03
53 0.027951 -0.009514 0.011676 0.4276081E+05

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 1.713628 -0.578933 -0.558495 0.7879840E-02 0.2895241E-01 0.6820663E-03 0.7426613E+00 -0.1468621E+01 0.5721311E-02 -0.4204520E-02 0.1516791E-02
55 -2.172039 -1.227145 -1.211397 0.2805665E-01 0.1134355E+00 0.1863597E-01 0.1573707E+01 -0.6869862E+01 0.2634400E-01 -0.2432914E-01 0.2014864E-02
56 -1.662311 -0.531446 0.522662 0.8721276E-02 0.3393342E-01 0.9111700E-03 0.7503875E+00 -0.1436206E+01 0.6716537E-02 -0.4949719E-02 0.1766818E-02
62 -2.944694 -0.183194 -0.190058 0.5890063E-02 0.2449040E-01 0.6493861E-03 0.5405266E+00 -0.2322891E+01 0.4633306E-02 -0.3144010E-02 0.1489296E-02
66 -2.939588 0.199880 0.191560 0.5893412E-02 0.2452346E-01 0.6514955E-03 0.5403097E+00 -0.2339362E+01 0.4639338E-02 -0.3147810E-02 0.1491527E-02
71 -1.662677 0.520596 -0.523756 0.8604115E-02 0.3364915E-01 0.8921785E-03 0.7398599E+00 -0.1431900E+01 0.6645510E-02 -0.4878733E-02 0.1766777E-02
75 0.167774 0.168753 -2.962176 0.5113255E-02 0.2057131E-01 0.4552682E-03 0.5083705E+00 -0.2296334E+01 0.3864296E-02 -0.2585763E-02 0.1278532E-02
77 -2.173650 1.243514 1.205198 0.2844885E-01 0.1156637E+00 0.1947148E-01 0.1579515E+01 -0.7438285E+01 0.2688948E-01 -0.2486303E-01 0.2026452E-02
79 -1.764553 1.744437 -1.740694 0.1251001E-01 0.6296567E-01 0.2633402E-02 0.7378003E+00 -0.1247282E+01 0.1242995E-01 -0.9118480E-02 0.3311469E-02
80 -1.767486 -1.730292 1.739317 0.1248966E-01 0.6271202E-01 0.2619249E-02 0.7387769E+00 -0.1254432E+01 0.1238243E-01 -0.9086850E-02 0.3295577E-02
82 -1.166014 2.173435 1.291038 0.2847652E-01 0.1154566E+00 0.1924670E-01 0.1584915E+01 -0.6559882E+01 0.2686730E-01 -0.2487046E-01 0.1996844E-02
84 -1.103225 -1.352147 -2.170246 0.2843143E-01 0.1138988E+00 0.1814298E-01 0.1602355E+01 -0.4641672E+01 0.2658755E-01 -0.2470042E-01 0.1887137E-02
86 -1.110446 -2.169871 -1.351092 0.2841503E-01 0.1137891E+00 0.1815526E-01 0.1602357E+01 -0.4741475E+01 0.2656197E-01 -0.2467666E-01 0.1885310E-02
91 -0.199412 2.926142 0.168728 0.5764670E-02 0.2384920E-01 0.6441987E-03 0.5355049E+00 -0.2882271E+01 0.4507007E-02 -0.3051714E-02 0.1455293E-02
94 -0.518716 0.543248 -1.661913 0.8554710E-02 0.3331971E-01 0.8864887E-03 0.7400381E+00 -0.1446647E+01 0.6580696E-02 -0.4831464E-02 0.1749232E-02
95 -0.516477 -0.544584 1.657917 0.9001297E-02 0.3497312E-01 0.1002365E-02 0.7674568E+00 -0.1477281E+01 0.6947202E-02 -0.5151124E-02 0.1796079E-02
97 0.179627 -2.945562 0.182883 0.5088861E-02 0.2056830E-01 0.4335746E-03 0.5044084E+00 -0.2003274E+01 0.3860335E-02 -0.2578594E-02 0.1281741E-02
100 -0.517651 1.659497 -0.536481 0.8646600E-02 0.3371810E-01 0.9129034E-03 0.7444330E+00 -0.1453127E+01 0.6665553E-02 -0.4901581E-02 0.1763972E-02
101 -0.526048 -1.658889 0.550099 0.8828317E-02 0.3424745E-01 0.9594019E-03 0.7587782E+00 -0.1474806E+01 0.6790667E-02 -0.5019472E-02 0.1771195E-02
102 1.692278 0.537448 0.580241 0.8349358E-02 0.3160869E-01 0.8218456E-03 0.7491379E+00 -0.1481469E+01 0.6254751E-02 -0.4607330E-02 0.1647421E-02
107 0.571969 -0.532336 -1.704774 0.8050979E-02 0.3052319E-01 0.7404097E-03 0.7301258E+00 -0.1440787E+01 0.6015772E-02 -0.4400747E-02 0.1615026E-02
109 1.461413 -2.207095 1.026469 0.2524698E-01 0.9681195E-01 0.1083681E-01 0.1546559E+01 -0.2217556E+01 0.2237389E-01 -0.2054478E-01 0.1829103E-02
110 2.215884 -1.380042 1.129976 0.2548121E-01 0.9602814E-01 0.1316931E-01 0.1583367E+01 -0.5623361E+01 0.2234001E-01 -0.2067299E-01 0.1667022E-02
111 2.946084 -0.085277 0.075691 0.4400055E-02 0.1679079E-01 0.3300276E-03 0.4848851E+00 -0.4045558E+01 0.3137699E-02 -0.2077700E-02 0.1059999E-02
112 0.196122 -0.179873 2.933211 0.5238371E-02 0.2115010E-01 0.4556783E-03 0.5147873E+00 -0.1974041E+01 0.3978676E-02 -0.2669826E-02 0.1308850E-02
114 0.537526 1.668592 0.525746 0.8900249E-02 0.3453586E-01 0.9590039E-03 0.7626872E+00 -0.1454408E+01 0.6853479E-02 -0.5072993E-02 0.1780486E-02
116 -1.171682 1.293370 2.170231 0.2895278E-01 0.1179318E+00 0.2024623E-01 0.1595142E+01 -0.7348807E+01 0.2749355E-01 -0.2550415E-01 0.1989400E-02
117 0.568694 0.525787 1.682142 0.8546556E-02 0.3250143E-01 0.8704686E-03 0.7574651E+00 -0.1483721E+01 0.6442683E-02 -0.4760010E-02 0.1682673E-02
126 0.571195 -1.695235 -0.521938 0.8357025E-02 0.3181972E-01 0.8272472E-03 0.7453088E+00 -0.1473242E+01 0.6291434E-02 -0.4627937E-02 0.1663497E-02
127 1.277624 2.182002 -1.167594 0.2809727E-01 0.1143050E+00 0.1889131E-01 0.1565505E+01 -0.6986638E+01 0.2650689E-01 -0.2443752E-01 0.2069373E-02
131 0.168624 2.945090 -0.199868 0.5693248E-02 0.2363599E-01 0.5885823E-03 0.5292240E+00 -0.2140700E+01 0.4460529E-02 -0.3012060E-02 0.1448469E-02
136 1.418126 -1.066494 2.211216 0.2574004E-01 0.9902962E-01 0.1204749E-01 0.1561457E+01 -0.2563175E+01 0.2294787E-01 -0.2113834E-01 0.1809532E-02
138 2.196064 1.034192 -1.451698 0.2598663E-01 0.1004520E+00 0.1203883E-01 0.1564004E+01 -0.2371273E+01 0.2328814E-01 -0.2146328E-01 0.1824863E-02
148 1.769168 -1.787429 -1.800550 0.1127367E-01 0.5297968E-01 0.1884532E-02 0.7372465E+00 -0.1267328E+01 0.1045741E-01 -0.7669897E-02 0.2787511E-02
149 1.749532 1.777685 1.762305 0.1182696E-01 0.5795468E-01 0.2248000E-02 0.7299838E+00 -0.1264325E+01 0.1142186E-01 -0.8355055E-02 0.3066808E-02
155 1.444034 1.027383 -2.192842 0.2536846E-01 0.9704307E-01 0.1120515E-01 0.1555269E+01 -0.2350476E+01 0.2246251E-01 -0.2066426E-01 0.1798253E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
57 -1.814461 2.773398 -0.560577 0.1497823E+00 0.6270888E+00 0.1264728E+01 0.4642140E+01 0.1246630E-01 0.2258079E+00 -0.2948436E+00 -0.6903569E-01
58 -3.211970 3.203065 -0.071180 0.2433943E+00 0.8887546E+00 0.3189423E+01 0.7356684E+01 0.1345802E-02 0.4205544E+00 -0.6189201E+00 -0.1983657E+00
59 -2.999396 -1.975965 -0.844811 0.1362201E+00 0.5358731E+00 0.9683226E+00 0.4637526E+01 0.3479205E-01 0.1928591E+00 -0.2517499E+00 -0.5889080E-01
60 -3.002729 -0.843636 -1.979472 0.1412385E+00 0.5544112E+00 0.1046847E+01 0.4761055E+01 0.3809422E-01 0.2023844E+00 -0.2661661E+00 -0.6378164E-01
61 -2.006815 -0.856439 -2.988574 0.1532937E+00 0.6026437E+00 0.1251690E+01 0.5020649E+01 0.5041291E-01 0.2265099E+00 -0.3023588E+00 -0.7584896E-01
64 -2.783483 1.800547 -0.556007 0.1399563E+00 0.5863400E+00 0.1091980E+01 0.4433885E+01 0.1008397E-01 0.2060469E+00 -0.2655087E+00 -0.5946185E-01
65 -2.941850 0.009915 0.002146 0.5963527E-02 0.2386956E-01 0.8154779E-03 0.5661620E+00 0.2063112E+01 0.4541345E-02 -0.3115300E-02 0.1426045E-02
67 -2.782505 -0.551776 1.793697 0.1422309E+00 0.5933097E+00 0.1125815E+01 0.4501131E+01 0.9673391E-02 0.2101585E+00 -0.2719895E+00 -0.6183106E-01
68 -3.195702 -0.067456 3.199813 0.2434082E+00 0.8916214E+00 0.3197688E+01 0.7333727E+01 0.1901853E-02 0.4210581E+00 -0.6192108E+00 -0.1981527E+00
69 -3.207924 0.066899 -3.199352 0.2438221E+00 0.8910395E+00 0.3204144E+01 0.7359326E+01 0.1570677E-02 0.4217337E+00 -0.6207075E+00 -0.1989738E+00
70 -2.781557 0.555376 -1.797093 0.1377102E+00 0.5770713E+00 0.1053622E+01 0.4385245E+01 0.8167537E-02 0.2016202E+00 -0.2589725E+00 -0.5735236E-01
72 -2.993078 0.850821 1.982485 0.1363311E+00 0.5364309E+00 0.9700236E+00 0.4639000E+01 0.3499732E-01 0.1930928E+00 -0.2520778E+00 -0.5898504E-01
73 -1.719570 -0.535293 -1.729743 0.4636000E-01 0.1885635E+00 0.8542640E-01 0.2186391E+01 0.1482636E-01 0.4860531E-01 -0.5006976E-01 -0.1464442E-02
74 -3.205721 -3.196683 0.068150 0.2436872E+00 0.8909466E+00 0.3201229E+01 0.7353307E+01 0.1581821E-02 0.4214663E+00 -0.6201959E+00 -0.1987296E+00
78 -2.999783 1.988852 0.849493 0.1399210E+00 0.5503008E+00 0.1026767E+01 0.4722274E+01 0.3730442E-01 0.1999948E+00 -0.2624143E+00 -0.6241956E-01
81 -0.548209 -1.813791 2.776632 0.1208235E+00 0.5064127E+00 0.7933554E+00 0.4018162E+01 0.1317698E-01 0.1691875E+00 -0.2117718E+00 -0.4258430E-01
85 -0.850243 -1.995067 -2.986341 0.1201924E+00 0.4731243E+00 0.7359860E+00 0.4263499E+01 0.1938002E-01 0.1629026E+00 -0.2075241E+00 -0.4462152E-01
87 -2.009056 -2.987092 -0.860714 0.1523306E+00 0.5982836E+00 0.1233964E+01 0.5004394E+01 0.5049789E-01 0.2244659E+00 -0.2993609E+00 -0.7489499E-01
88 -1.815549 -2.766576 0.567341 0.1518684E+00 0.6387113E+00 0.1306044E+01 0.4663954E+01 0.1549858E-01 0.2305736E+00 -0.3014693E+00 -0.7089574E-01
89 -1.804888 -0.559308 2.765368 0.1541667E+00 0.6475036E+00 0.1347059E+01 0.4717246E+01 0.1564886E-01 0.2351853E+00 -0.3084948E+00 -0.7330944E-01
90 -1.726541 1.729786 0.534110 0.4601124E-01 0.1873882E+00 0.8402634E-01 0.2172589E+01 0.1199146E-01 0.4819459E-01 -0.4954214E-01 -0.1347549E-02
92 -1.717088 -1.729438 -0.534133 0.4661714E-01 0.1892704E+00 0.8638402E-01 0.2198398E+01 0.1285794E-01 0.4888223E-01 -0.5044686E-01 -0.1564622E-02
93 -2.005285 2.996319 0.851450 0.1496173E+00 0.5866808E+00 0.1186170E+01 0.4952763E+01 0.4320069E-01 0.2188506E+00 -0.2910310E+00 -0.7218039E-01
96 -1.814590 0.568206 -2.772058 0.1442313E+00 0.6066087E+00 0.1168714E+01 0.4506130E+01 0.1351814E-01 0.2149955E+00 -0.2783389E+00 -0.6334336E-01
103 -0.855435 2.990163 1.983989 0.1251598E+00 0.4959401E+00 0.8085639E+00 0.4351364E+01 0.2634424E-01 0.1725740E+00 -0.2211630E+00 -0.4858899E-01
104 -0.502706 -1.736043 -1.733918 0.4504448E-01 0.1814779E+00 0.7916693E-01 0.2165337E+01 0.1138369E-01 0.4661968E-01 -0.4786989E-01 -0.1250207E-02
108 -0.448930 -0.476158 -0.465452 0.1837269E+00 0.4971926E+00 0.1313992E+01 0.8229557E+01 0.9464122E-03 0.2533519E+00 -0.3824056E+00 -0.1290537E+00
113 -0.453292 0.464642 0.477773 0.1831782E+00 0.4954579E+00 0.1304451E+01 0.8217306E+01 0.2291522E-03 0.2522150E+00 -0.3805656E+00 -0.1283506E+00
115 0.495121 0.465366 -0.463057 0.1861424E+00 0.5084283E+00 0.1360731E+01 0.8224809E+01 0.4358412E-02 0.2589766E+00 -0.3908462E+00 -0.1318695E+00
118 0.495006 -0.483754 0.484476 0.1878940E+00 0.5171434E+00 0.1394735E+01 0.8213416E+01 0.4689191E-02 0.2631703E+00 -0.3970548E+00 -0.1338845E+00
119 -0.855274 -2.987676 -1.998566 0.1217992E+00 0.4789438E+00 0.7576238E+00 0.4305951E+01 0.2234148E-01 0.1657535E+00 -0.2117710E+00 -0.4601754E-01
120 -0.081472 -3.223779 3.221803 0.2424954E+00 0.8867378E+00 0.3166465E+01 0.7328084E+01 0.1178327E-02 0.4185434E+00 -0.6154023E+00 -0.1968589E+00
121 -0.557121 -2.779206 1.820387 0.1237774E+00 0.5191373E+00 0.8377673E+00 0.4080684E+01 0.1174252E-01 0.1747910E+00 -0.2197977E+00 -0.4500670E-01
122 -0.563260 1.817710 -2.778714 0.1323592E+00 0.5529610E+00 0.9656564E+00 0.4283929E+01 0.1122316E-01 0.1908621E+00 -0.2434839E+00 -0.5262182E-01
123 -0.516544 1.727867 1.727896 0.4679275E-01 0.1897395E+00 0.8720822E-01 0.2206750E+01 0.1053444E-01 0.4906939E-01 -0.5070392E-01 -0.1634528E-02
124 -0.855141 2.001763 2.983248 0.1322388E+00 0.5166056E+00 0.9028469E+00 0.4578452E+01 0.3046871E-01 0.1846532E+00 -0.2401550E+00 -0.5550179E-01
125 -0.561825 2.776462 -1.809358 0.1271771E+00 0.5372233E+00 0.8935609E+00 0.4125470E+01 0.9467477E-02 0.1818830E+00 -0.2294602E+00 -0.4757717E-01
129 0.069120 3.221001 3.191131 0.2423894E+00 0.8861587E+00 0.3163022E+01 0.7327531E+01 0.2406746E-02 0.4182496E+00 -0.6149595E+00 -0.1967099E+00
130 -0.075669 3.229542 -3.200031 0.2432967E+00 0.8871780E+00 0.3183283E+01 0.7364831E+01 0.2406476E-02 0.4201095E+00 -0.6184245E+00 -0.1983150E+00
132 -0.056909 2.933538 0.025074 0.5794338E-02 0.2321454E-01 0.7582384E-03 0.5548719E+00 0.2443671E+01 0.4405803E-02 -0.3007970E-02 0.1397833E-02
134 0.059283 -3.226733 -3.215297 0.2418408E+00 0.8819389E+00 0.3141299E+01 0.7334837E+01 0.1442547E-02 0.4165264E+00 -0.6125681E+00 -0.1960417E+00
135 0.568841 -2.818319 -1.827930 0.1710540E+00 0.7040119E+00 0.1653883E+01 0.5159276E+01 0.1077495E-01 0.2686766E+00 -0.3613503E+00 -0.9267366E-01
137 0.564606 1.827571 2.797156 0.1686746E+00 0.6977934E+00 0.1613888E+01 0.5085134E+01 0.9895128E-02 0.2641478E+00 -0.3538472E+00 -0.8969944E-01
139 0.840830 2.025016 -3.028332 0.1676236E+00 0.6546451E+00 0.1511061E+01 0.5364129E+01 0.3834614E-01 0.2554242E+00 -0.3471872E+00 -0.9176295E-01
140 0.842353 3.014766 -1.988621 0.1507414E+00 0.5881402E+00 0.1201446E+01 0.5002492E+01 0.4390117E-01 0.2206136E+00 -0.2941922E+00 -0.7357858E-01
141 0.558990 2.791851 1.790449 0.1502042E+00 0.6239448E+00 0.1261117E+01 0.4687454E+01 0.1258061E-01 0.2258538E+00 -0.2957215E+00 -0.6986763E-01
142 0.553203 1.733174 -1.734508 0.4470403E-01 0.1814353E+00 0.7798286E-01 0.2138630E+01 0.1677473E-01 0.4640686E-01 -0.4745487E-01 -0.1048019E-02
143 0.571433 -1.831589 -2.833997 0.1626470E+00 0.6697853E+00 0.1485698E+01 0.4986026E+01 0.9186613E-02 0.2507795E+00 -0.3341127E+00 -0.8333317E-01
144 0.562445 -1.749414 1.745594 0.4607847E-01 0.1881127E+00 0.8454249E-01 0.2169494E+01 0.1778134E-01 0.4835668E-01 -0.4968518E-01 -0.1328499E-02
146 0.846279 -3.046688 2.023938 0.1699002E+00 0.6595445E+00 0.1548055E+01 0.5445345E+01 0.4159018E-01 0.2595677E+00 -0.3542493E+00 -0.9468161E-01
147 1.832775 -2.827239 -0.580721 0.9929444E-01 0.4336652E+00 0.5571726E+00 0.3383245E+01 0.3145189E-01 0.1334107E+00 -0.1584051E+00 -0.2499439E-01
150 2.812189 1.843545 0.571650 0.1619590E+00 0.6712347E+00 0.1480160E+01 0.4940231E+01 0.1058593E-01 0.2500414E+00 -0.3322741E+00 -0.8223270E-01
151 1.779591 -1.747575 0.537225 0.4014191E-01 0.1722837E+00 0.6944125E-01 0.1882345E+01 0.1845243E-01 0.4222633E-01 -0.4138174E-01 0.8445857E-03
152 1.823760 0.570888 2.819518 0.1028462E+00 0.4504748E+00 0.6030950E+00 0.3453477E+01 0.2804157E-01 0.1399002E+00 -0.1671816E+00 -0.2728144E-01
153 1.992467 0.871107 -3.034406 0.1023383E+00 0.4271220E+00 0.5651510E+00 0.3612366E+01 0.7652831E-02 0.1354754E+00 -0.1641703E+00 -0.2869488E-01
154 1.761408 0.515527 -1.743028 0.4054152E-01 0.1734215E+00 0.7090148E-01 0.1901123E+01 0.1146260E-01 0.4264091E-01 -0.4192643E-01 0.7144781E-03
156 1.753925 1.725465 -0.531558 0.4651335E-01 0.1888349E+00 0.8603458E-01 0.2195298E+01 0.1617494E-01 0.4874537E-01 -0.5028200E-01 -0.1536632E-02
157 2.005139 -3.041775 0.876745 0.9940014E-01 0.4132278E+00 0.5286210E+00 0.3556875E+01 0.9305423E-02 0.1301130E+00 -0.1569190E+00 -0.2680601E-01
158 1.980875 3.003328 -0.846155 0.1251244E+00 0.4925537E+00 0.8040450E+00 0.4379216E+01 0.2480963E-01 0.1719672E+00 -0.2207961E+00 -0.4882883E-01
159 1.801832 2.789696 0.549650 0.1254037E+00 0.5231952E+00 0.8548945E+00 0.4138089E+01 0.9782351E-02 0.1774087E+00 -0.2240186E+00 -0.4660992E-01
160 2.854312 -0.606607 -1.862281 0.1356889E+00 0.5784178E+00 0.1061859E+01 0.4268536E+01 0.1691127E-01 0.1992779E+00 -0.2539513E+00 -0.5467340E-01
161 1.992487 -0.888470 3.055249 0.1110033E+00 0.4559605E+00 0.6653258E+00 0.3874771E+01 0.3566319E-02 0.1496077E+00 -0.1852252E+00 -0.3561757E-01
162 3.032498 0.888957 -2.016356 0.1098291E+00 0.4517082E+00 0.6512067E+00 0.3842534E+01 0.7189939E-02 0.1476057E+00 -0.1822844E+00 -0.3467865E-01
163 3.025128 2.035831 -0.862699 0.1602458E+00 0.6239944E+00 0.1366438E+01 0.5220878E+01 0.3634759E-01 0.2397407E+00 -0.3234828E+00 -0.8374208E-01
164 2.870503 -1.855246 -0.597934 0.1305616E+00 0.5532462E+00 0.9750293E+00 0.4185243E+01 0.2522999E-01 0.1886856E+00 -0.2390597E+00 -0.5037405E-01
165 3.081943 -2.034812 0.887007 0.1297206E+00 0.5229243E+00 0.9123258E+00 0.4380487E+01 0.3109871E-02 0.1825984E+00 -0.2344656E+00 -0.5186728E-01
166 3.069741 -0.896023 2.043424 0.1341080E+00 0.5431948E+00 0.9814230E+00 0.4457402E+01 0.1230762E-01 0.1914174E+00 -0.2470361E+00 -0.5561867E-01
167 3.271011 -3.284855 -0.052359 0.2192805E+00 0.8138752E+00 0.2576148E+01 0.6751321E+01 0.2203587E-02 0.3645931E+00 -0.5257173E+00 -0.1611243E+00
168 -1.719529 0.530395 1.727542 0.4796311E-01 0.1955378E+00 0.9300425E-01 0.2231317E+01 0.1084615E-01 0.5076910E-01 -0.5265373E-01 -0.1884635E-02
169 -2.783972 -1.791394 0.554132 0.1355281E+00 0.5665934E+00 0.1015100E+01 0.4349013E+01 0.8146877E-02 0.1971040E+00 -0.2525596E+00 -0.5545564E-01
170 -1.997731 0.865587 2.984955 0.1426797E+00 0.5604567E+00 0.1069295E+01 0.4790067E+01 0.4520618E-01 0.2052688E+00 -0.2704235E+00 -0.6515465E-01
171 1.764960 -0.552322 1.751976 0.4200169E-01 0.1808882E+00 0.7742251E-01 0.1933366E+01 0.1998477E-01 0.4471984E-01 -0.4421762E-01 0.5022200E-03
172 0.847076 -2.023457 3.049007 0.1611510E+00 0.6262162E+00 0.1381211E+01 0.5251424E+01 0.3552299E-01 0.2413913E+00 -0.3262286E+00 -0.8483727E-01
173 1.817929 -0.594730 -2.848243 0.1100895E+00 0.4761869E+00 0.6901916E+00 0.3659420E+01 0.2455493E-01 0.1519715E+00 -0.1848962E+00 -0.3292475E-01
174 3.200731 3.236963 0.064065 0.2428027E+00 0.8874878E+00 0.3174201E+01 0.7337363E+01 0.1897995E-02 0.4192405E+00 -0.6166090E+00 -0.1973685E+00
175 3.253246 0.050264 3.279548 0.2205254E+00 0.8207460E+00 0.2612927E+01 0.6758269E+01 0.3656243E-02 0.3679086E+00 -0.5306307E+00 -0.1627221E+00
176 3.258191 -0.048092 -3.276850 0.2205698E+00 0.8186022E+00 0.2608569E+01 0.6778241E+01 0.3926805E-02 0.3676288E+00 -0.5306070E+00 -0.1629783E+00
177 2.825539 0.586612 1.836831 0.1091410E+00 0.4743315E+00 0.6815255E+00 0.3621134E+01 0.2479195E-01 0.1506227E+00 -0.1826624E+00 -0.3203978E-01

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
63 -1.101027 1.098092 -1.100441 0.5102724E-02 0.1994737E-01 0.1448200E-03 0.5224736E+00 -0.8851314E-01 0.3758811E-02 -0.2530779E-02 0.1228032E-02
76 -2.277514 -0.002751 -0.008289 0.4845503E-02 0.1982076E-01 0.1718571E-03 0.4823819E+00 -0.3084870E+00 0.3701842E-02 -0.2448495E-02 0.1253348E-02
83 -1.112043 -1.106008 1.101292 0.5265407E-02 0.2053003E-01 0.1534305E-03 0.5349051E+00 -0.1573348E+00 0.3879240E-02 -0.2625971E-02 0.1253269E-02
98 1.153988 -1.122032 -1.135032 0.4869156E-02 0.1788137E-01 0.1171242E-03 0.5390576E+00 -0.1817461E+00 0.3381857E-02 -0.2293372E-02 0.1088486E-02
99 0.003432 2.294797 -0.024433 0.4797288E-02 0.1967897E-01 0.1747466E-03 0.4778266E+00 -0.3400708E+00 0.3671626E-02 -0.2423509E-02 0.1248117E-02
105 0.041001 -0.014518 2.334628 0.4630089E-02 0.1876417E-01 0.1682913E-03 0.4723523E+00 -0.3917193E+00 0.3496665E-02 -0.2302289E-02 0.1194377E-02
106 0.035610 -2.348133 0.022738 0.4495860E-02 0.1823256E-01 0.1593932E-03 0.4628640E+00 -0.3946004E+00 0.3390393E-02 -0.2222646E-02 0.1167747E-02
128 1.142971 1.102881 1.131234 0.5123114E-02 0.1947305E-01 0.1379824E-03 0.5387690E+00 -0.1507786E+00 0.3682653E-02 -0.2497044E-02 0.1185609E-02
133 0.034781 0.012788 -2.343464 0.4411706E-02 0.1780941E-01 0.1468115E-03 0.4591712E+00 -0.3233295E+00 0.3308967E-02 -0.2165582E-02 0.1143385E-02
145 2.431490 -0.029958 0.008112 0.4028214E-02 0.1573630E-01 0.1258010E-03 0.4465787E+00 -0.2058364E+00 0.2915529E-02 -0.1896983E-02 0.1018546E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 144 1 13 2.398837 2.400772 28
2 81 1 24 1.998198 1.998624 27
3 121 1 26 1.988224 1.988634 27
4 172 1 33 1.896521 1.897017 27
5 146 1 39 1.876053 1.876499 25
6 120 1 41 1.739644 1.739652 23
7 104 2 14 2.410830 2.412534 27
8 143 2 21 1.883809 1.884082 26
9 135 2 28 1.864409 1.864667 26
10 85 2 36 2.012903 2.013554 24
11 119 2 37 2.007397 2.008040 24
12 134 2 42 1.740770 1.740781 23
13 142 3 15 2.412742 2.414694 28
14 122 3 23 1.961978 1.962399 28
15 125 3 25 1.977500 1.977902 28
16 139 3 34 1.881263 1.881713 26
17 140 3 40 1.922484 1.923088 27
18 130 3 43 1.738421 1.738429 23
19 123 4 16 2.395028 2.396680 31
20 137 4 22 1.869699 1.869958 26
21 141 4 27 1.913245 1.913668 28
22 124 4 35 1.974978 1.975593 27
23 103 4 38 1.996373 1.997013 25
24 129 4 44 1.739845 1.739854 24
25 151 5 13 2.448992 2.450949 28
26 164 5 18 1.965317 1.965498 25
27 147 5 28 2.068028 2.068230 26
28 165 5 29 1.977658 1.978007 27
29 157 5 39 2.079205 2.079576 25
30 167 5 45 1.778940 1.778945 24
31 156 6 15 2.396416 2.398217 29
32 150 6 20 1.884636 1.884928 28
33 159 6 27 1.984055 1.984442 26
34 163 6 31 1.898915 1.899416 25
35 158 6 40 1.996203 1.996865 26
36 174 6 46 1.739206 1.739214 24
37 90 7 16 2.400655 2.402430 27
38 64 7 19 1.940435 1.940860 27
39 57 7 25 1.913819 1.914245 27
40 78 7 32 1.952031 1.952649 27
41 93 7 38 1.925889 1.926477 25
42 58 7 47 1.738224 1.738230 22
43 92 8 14 2.396451 2.398187 27
44 169 8 17 1.953282 1.953703 25
45 88 8 26 1.907712 1.908148 25
46 59 8 30 1.962408 1.963035 28
47 87 8 37 1.918434 1.919033 25
48 74 8 48 1.737736 1.737744 22
49 73 9 14 2.397807 2.399653 30
50 70 9 19 1.946865 1.947297 27
51 96 9 23 1.927792 1.928237 25
52 60 9 30 1.948117 1.948733 27
53 61 9 36 1.915981 1.916578 27
54 69 9 49 1.737527 1.737536 24
55 168 10 16 2.383992 2.385668 27
56 67 10 17 1.934440 1.934868 27
57 89 10 24 1.902255 1.902679 25
58 72 10 32 1.962459 1.963085 26
59 170 10 35 1.944351 1.944972 26
60 68 10 50 1.738154 1.738161 23
61 171 11 13 2.430710 2.432673 27
62 177 11 20 2.030856 2.031047 25
63 152 11 22 2.054596 2.054802 25
64 166 11 29 1.964409 1.964777 24
65 161 11 33 2.035927 2.036292 25
66 175 11 51 1.776702 1.776707 23
67 154 12 15 2.446128 2.448114 28
68 160 12 18 1.950072 1.950257 25
69 173 12 21 2.028093 2.028301 25
70 162 12 31 2.040300 2.040642 24
71 153 12 34 2.067945 2.068311 25
72 176 12 52 1.776707 1.776711 24
73 118 13 53 1.693337 1.693341 24
74 108 14 53 1.703837 1.703839 24
75 115 15 53 1.697856 1.697858 23
76 113 16 53 1.704984 1.704986 24
77 65 17 19 3.215092 3.220049 35
78 132 25 27 3.230279 3.236642 35

Timing

Factor
Cpu 231695.38
System 453.07
Elapsed 233454.52


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