GENERAL INFO

Title: /AsTaW As01Ta03W08O39-3H-iso-2540233
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114729
Program: ADF 2019
Author: Buils, Jordi
Formula: H3AsO39Ta3W8
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: -7
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 0.77
System 0.04
Elapsed 2.88

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.50
System 0.06
Elapsed 2.94

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.69
System 0.08
Elapsed 4.66

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.99
System 0.06
Elapsed 1.99

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.68
System 0.09
Elapsed 4.03

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -379.6446 eV
Kinetic Energy 419.8665 eV
Coulomb (Steric+OrbInt) Energy -33.9366 eV
XC Energy -416.8651 eV
Solvation -57.8228 eV
Total Bonding Energy -468.4026 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000062138
Orthogonalized Fragments: 0.00042895534484
SCF: 0.00031722689283

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
0.01897952 -1.39681050 -3.22872442 3.51796834

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.41189421 -13.12655324 -18.42749908 12.46351216 31.40095382 8.94838205

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 4.389572 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.560 41.767 229.163 320.490
Internal Energy (kcal.mol-1): 0.889 0.889 138.386 140.163
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 220.202 226.163
G (kJ.mol-1 // kcal.mol-1) -45004.8 // -10756.4

QTAIM

Geometry in the CP search

Atom x y z
W 0.111517 -2.562114 2.561645
W -0.092949 2.546562 2.576754
W 2.530061 -2.603592 0.067087
W 2.540317 2.581674 -0.091114
W -2.548794 2.559367 0.119312
W -2.690321 -0.111892 -2.530801
W -2.560221 0.098844 2.576637
W 2.683756 0.097120 -2.539448
As -0.062817 -0.063908 -0.046862
Ta 0.108880 2.458183 -2.592528
Ta -2.623427 -2.572626 -0.108228
Ta 2.600881 -0.141020 2.566983
O 0.938359 -1.017249 0.960546
O -1.117389 -0.974011 -0.995163
O 0.979480 0.912395 -0.988198
O -0.975743 0.972132 0.987542
O -3.083986 -1.132956 1.261556
O 3.121576 -1.143099 -1.113812
O -3.087409 1.155644 -1.087621
O 3.017460 1.238656 1.162131
O 1.422570 -1.251751 -3.082370
O 1.141389 1.227139 3.047209
O -1.253614 1.043681 -3.016268
O -1.158397 -1.125065 3.058338
O -1.217759 2.989485 -1.155794
O -1.168095 -2.996414 1.218419
O 1.115584 3.057410 1.140685
O 1.236519 -3.008104 -1.148828
O 3.435438 -1.558526 1.512824
O -3.579248 -1.476221 -1.492229
O 3.456862 1.545657 -1.466857
O -3.416807 1.534665 1.568247
O 1.460373 -1.533668 3.468638
O 1.609748 1.393503 -3.452758
O -1.514123 1.556831 3.436927
O -1.940804 -1.578673 -3.582634
O -1.564536 -3.565840 -1.514216
O -1.524857 3.427584 1.516099
O 1.510371 -3.445182 1.551190
O 1.528051 3.396195 -1.515445
O -0.228934 -3.772470 3.774264
O 3.990993 -0.142466 -3.672275
O -0.199726 3.667312 -3.867038
O 0.199658 3.799818 3.756441
O 3.752363 -3.829926 -0.205490
O 3.724729 3.823418 0.227365
O -3.773268 3.770440 -0.168205
O -3.883162 -3.792337 0.234224
O -3.933211 0.371422 -3.659070
O -3.739003 -0.164181 3.837120
O 3.833589 0.186587 3.817259
H -1.680635 -2.328439 -2.980118
H -0.599801 -3.346181 -1.400277
H 1.244708 -1.964813 -2.379497

Total CPs

Type CP Number
3,-3 54
3,+1 37
3,-1 79
3,+3 11

CP type: (3,-3) Atom

CP # x y z rho
1 0.111517 -2.562114 2.561645 0.4361414E+07
2 -0.092949 2.546562 2.576754 0.4361414E+07
3 2.530061 -2.603592 0.067087 0.4361414E+07
4 2.540317 2.581674 -0.091114 0.4361415E+07
5 -2.548794 2.559367 0.119312 0.4361414E+07
6 -2.690321 -0.111892 -2.530801 0.4361415E+07
7 -2.560221 0.098844 2.576637 0.4361414E+07
8 2.683756 0.097120 -2.539448 0.4361415E+07
9 -0.062817 -0.063908 -0.046862 0.4276084E+05
10 0.108880 2.458183 -2.592528 0.3882646E+07
11 -2.623427 -2.572626 -0.108228 0.3882646E+07
12 2.600881 -0.141020 2.566983 0.3882646E+07
13 0.938359 -1.017249 0.960546 0.3190119E+03
14 -1.117389 -0.974011 -0.995163 0.3190585E+03
15 0.979480 0.912395 -0.988198 0.3190105E+03
16 -0.975743 0.972132 0.987542 0.3190051E+03
17 -3.083986 -1.132956 1.261556 0.3188811E+03
18 3.121576 -1.143099 -1.113812 0.3188515E+03
19 -3.087409 1.155644 -1.087621 0.3188642E+03
20 3.017460 1.238656 1.162131 0.3188580E+03
21 1.422570 -1.251751 -3.082370 0.3187439E+03
22 1.141389 1.227139 3.047209 0.3188892E+03
23 -1.253614 1.043681 -3.016268 0.3188583E+03
24 -1.158397 -1.125065 3.058338 0.3188585E+03
25 -1.217759 2.989485 -1.155794 0.3188620E+03
26 -1.168095 -2.996414 1.218419 0.3188589E+03
27 1.115584 3.057410 1.140685 0.3188543E+03
28 1.236519 -3.008104 -1.148828 0.3191119E+03
29 3.435438 -1.558526 1.512824 0.3189113E+03
30 -3.579248 -1.476221 -1.492229 0.3189097E+03
31 3.456862 1.545657 -1.466857 0.3189315E+03
32 -3.416807 1.534665 1.568247 0.3189361E+03
33 1.460373 -1.533668 3.468638 0.3189144E+03
34 1.609748 1.393503 -3.452758 0.3189174E+03
35 -1.514123 1.556831 3.436927 0.3189381E+03
36 -1.940804 -1.578673 -3.582634 0.3187112E+03
37 -1.564536 -3.565840 -1.514216 0.3186718E+03
38 -1.524857 3.427584 1.516099 0.3189410E+03
39 1.510371 -3.445182 1.551190 0.3189179E+03
40 1.528051 3.396195 -1.515445 0.3189185E+03
41 -0.228934 -3.772470 3.774264 0.3192733E+03
42 3.990993 -0.142466 -3.672275 0.3192694E+03
43 -0.199726 3.667312 -3.867038 0.3191496E+03
44 0.199658 3.799818 3.756441 0.3192775E+03
45 3.752363 -3.829926 -0.205490 0.3192457E+03
46 3.724729 3.823418 0.227365 0.3192757E+03
47 -3.773268 3.770440 -0.168205 0.3192781E+03
48 -3.883162 -3.792337 0.234224 0.3191397E+03
49 -3.933211 0.371422 -3.659070 0.3192718E+03
50 -3.739003 -0.164181 3.837120 0.3192787E+03
51 3.833589 0.186587 3.817259 0.3191367E+03
52 -1.680635 -2.328439 -2.980118 0.4440267E+00
53 -0.599801 -3.346181 -1.400277 0.4449376E+00
54 1.244708 -1.964813 -2.379497 0.4220306E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -2.314406 -1.370531 -1.067896 0.2822794E-01 0.1109667E+00 0.1622254E-01 0.1625121E+01 -0.3258507E+01 0.2600838E-01 -0.2427509E-01 0.1733293E-02
57 1.123319 1.285511 -2.204028 0.2678436E-01 0.1038781E+00 0.1474227E-01 0.1590589E+01 -0.3881430E+01 0.2419748E-01 -0.2242545E-01 0.1772035E-02
58 0.521013 1.676160 0.492834 0.7846261E-02 0.3070489E-01 0.7199655E-03 0.6953074E+00 -0.1399178E+01 0.6007038E-02 -0.4337853E-02 0.1669185E-02
60 -0.566226 0.537965 -1.666529 0.8991647E-02 0.3424344E-01 0.9914879E-03 0.7824101E+00 -0.1517454E+01 0.6823591E-02 -0.5086322E-02 0.1737270E-02
63 0.367832 -1.731309 -0.735521 0.7465249E-02 0.2813673E-01 0.8485825E-03 0.6983609E+00 -0.2113104E+01 0.5508189E-02 -0.3982194E-02 0.1525995E-02
66 -0.550049 1.626775 -0.578740 0.8477186E-02 0.3195719E-01 0.8263016E-03 0.7599718E+00 -0.1460414E+01 0.6338139E-02 -0.4686980E-02 0.1651159E-02
68 -0.633182 -1.660025 0.525185 0.9054355E-02 0.3402497E-01 0.9949655E-03 0.7966078E+00 -0.1539726E+01 0.6800186E-02 -0.5094128E-02 0.1706058E-02
70 -2.999705 -0.179465 -0.105919 0.5292169E-02 0.2144641E-01 0.4854699E-03 0.5163944E+00 -0.2219205E+01 0.4035851E-02 -0.2710101E-02 0.1325750E-02
73 -0.325895 -1.271217 -2.695693 0.3094310E-02 0.1188665E-01 0.1080547E-03 0.3809137E+00 -0.1363614E+01 0.2169767E-02 -0.1367870E-02 0.8018967E-03
75 3.002098 -0.120134 0.186135 0.5192567E-02 0.2062277E-01 0.4884982E-03 0.5202791E+00 -0.2934879E+01 0.3884194E-02 -0.2612697E-02 0.1271497E-02
78 -1.739758 0.559531 -0.480866 0.9098141E-02 0.3531383E-01 0.9995344E-03 0.7737300E+00 -0.1451321E+01 0.7024113E-02 -0.5219767E-02 0.1804346E-02
79 -2.177106 1.239446 1.246995 0.2830104E-01 0.1145585E+00 0.1918476E-01 0.1580969E+01 -0.7903367E+01 0.2663947E-01 -0.2463932E-01 0.2000147E-02
82 -2.265941 -2.193699 -2.062761 0.1127451E-01 0.4589864E-01 0.1429081E-02 0.8510919E+00 -0.1279791E+01 0.9277438E-02 -0.7080216E-02 0.2197222E-02
84 -1.811073 1.706335 -1.748686 0.1165875E-01 0.5686266E-01 0.2151186E-02 0.7264509E+00 -0.1253388E+01 0.1119827E-01 -0.8180882E-02 0.3017391E-02
85 -1.995517 2.014286 2.019393 0.1250201E-01 0.5945991E-01 0.1885701E-02 0.7804679E+00 -0.1062522E+01 0.1184359E-01 -0.8822206E-02 0.3021386E-02
86 -1.739360 -0.537369 0.583684 0.8621856E-02 0.3230479E-01 0.8508568E-03 0.7732991E+00 -0.1471111E+01 0.6425018E-02 -0.4773838E-02 0.1651180E-02
95 -1.279312 1.186146 2.190820 0.2791046E-01 0.1123470E+00 0.1819214E-01 0.1575179E+01 -0.6449636E+01 0.2609811E-01 -0.2410947E-01 0.1988638E-02
97 -0.182863 -2.248209 -1.127689 0.7397773E-02 0.2893403E-01 0.8604024E-03 0.6689176E+00 -0.1895249E+01 0.5628774E-02 -0.4024042E-02 0.1604732E-02
98 0.173826 -0.130953 2.984058 0.5190494E-02 0.2089374E-01 0.4734248E-03 0.5131898E+00 -0.2332869E+01 0.3929059E-02 -0.2634683E-02 0.1294376E-02
101 -0.038545 -2.952613 -0.039169 0.4769531E-02 0.1822925E-01 0.4039324E-03 0.5108622E+00 -0.4351115E+01 0.3426235E-02 -0.2295157E-02 0.1131078E-02
109 -1.583342 -1.982135 -1.972117 0.1074082E-01 0.4664586E-01 0.1495130E-02 0.7724363E+00 -0.1278299E+01 0.9275599E-02 -0.6889734E-02 0.2385865E-02
110 -1.787036 -1.738121 1.801627 0.1195154E-01 0.5855315E-01 0.2288043E-02 0.7352521E+00 -0.1259340E+01 0.1155266E-01 -0.8467040E-02 0.3085624E-02
113 -0.548548 -0.547271 1.680085 0.8562356E-02 0.3335393E-01 0.8660559E-03 0.7403805E+00 -0.1417489E+01 0.6587930E-02 -0.4837377E-02 0.1750553E-02
114 1.742484 1.802860 1.769451 0.1195112E-01 0.5864731E-01 0.2300719E-02 0.7340278E+00 -0.1261783E+01 0.1156825E-01 -0.8474673E-02 0.3093578E-02
118 -1.161714 2.175972 1.302808 0.2812495E-01 0.1131642E+00 0.1833422E-01 0.1583885E+01 -0.5887738E+01 0.2632899E-01 -0.2436694E-01 0.1962054E-02
122 0.143617 2.945603 -0.198634 0.5338626E-02 0.2154745E-01 0.5045683E-03 0.5215147E+00 -0.2344928E+01 0.4059462E-02 -0.2732063E-02 0.1327399E-02
127 0.446431 -0.879216 -1.765409 0.5425551E-02 0.2115364E-01 0.4654336E-03 0.5457173E+00 -0.2094792E+01 0.4006603E-02 -0.2724796E-02 0.1281807E-02
128 1.673999 0.493189 0.559410 0.7571974E-02 0.2926387E-01 0.6631598E-03 0.6875379E+00 -0.1412916E+01 0.5715645E-02 -0.4115324E-02 0.1600322E-02
131 0.548499 0.490810 1.696544 0.7589286E-02 0.2935163E-01 0.6662954E-03 0.6880961E+00 -0.1411947E+01 0.5733469E-02 -0.4129031E-02 0.1604438E-02
136 1.322210 -2.209164 1.112355 0.2816257E-01 0.1122399E+00 0.1757241E-01 0.1600490E+01 -0.4594899E+01 0.2619160E-01 -0.2432323E-01 0.1868372E-02
139 2.151381 -1.100896 1.378356 0.2557733E-01 0.9787461E-01 0.1292667E-01 0.1563274E+01 -0.3716252E+01 0.2268764E-01 -0.2090662E-01 0.1781014E-02
141 1.968035 -1.775747 -1.711594 0.1553582E-01 0.7430871E-01 0.4311539E-02 0.8970092E+00 -0.1423732E+01 0.1516210E-01 -0.1174703E-01 0.3415076E-02
144 1.115764 2.128436 -1.352965 0.2671003E-01 0.1035767E+00 0.1519846E-01 0.1587846E+01 -0.5130545E+01 0.2411544E-01 -0.2233671E-01 0.1778730E-02
150 1.408960 -1.044438 2.172083 0.2519162E-01 0.9607196E-01 0.1104339E-01 0.1552780E+01 -0.2395963E+01 0.2222777E-01 -0.2043755E-01 0.1790221E-02
152 0.342688 -1.431536 -1.699106 0.5419053E-02 0.2147197E-01 0.4836529E-03 0.5365542E+00 -0.2141069E+01 0.4058698E-02 -0.2749404E-02 0.1309294E-02
153 1.707735 -0.574676 -0.518793 0.7981037E-02 0.3136137E-01 0.7482176E-03 0.7003530E+00 -0.1393609E+01 0.6142064E-02 -0.4443784E-02 0.1698280E-02
157 2.190641 1.222408 -1.197160 0.2620134E-01 0.1059605E+00 0.1632107E-01 0.1503170E+01 -0.8232549E+01 0.2429661E-01 -0.2210310E-01 0.2193512E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 -1.827465 -1.729431 -0.533547 0.4875245E-01 0.2082697E+00 0.1089573E+00 0.2152688E+01 0.1460546E-01 0.5339244E-01 -0.5471745E-01 -0.1325011E-02
59 -3.361710 0.148344 -3.140267 0.2376992E+00 0.8814477E+00 0.3068262E+01 0.7130656E+01 0.6362382E-02 0.4087955E+00 -0.5972290E+00 -0.1884335E+00
61 -1.734327 0.525546 1.747083 0.4592333E-01 0.1814983E+00 0.8072399E-01 0.2235953E+01 0.1255135E-01 0.4715896E-01 -0.4894334E-01 -0.1784382E-02
64 -3.115842 -1.984386 -0.841901 0.1198505E+00 0.4900602E+00 0.7822758E+00 0.4096664E+01 0.2215125E-01 0.1653272E+00 -0.2081393E+00 -0.4281215E-01
67 -3.210378 3.213723 -0.035082 0.2383292E+00 0.8760505E+00 0.3064858E+01 0.7206306E+01 0.1905947E-02 0.4090538E+00 -0.5990949E+00 -0.1900411E+00
69 -3.300790 -3.228506 0.074452 0.2145074E+00 0.8134704E+00 0.2502584E+01 0.6511412E+01 0.1854780E-02 0.3562801E+00 -0.5091926E+00 -0.1529125E+00
71 -3.197131 -0.042312 3.257825 0.2385538E+00 0.8750109E+00 0.3066615E+01 0.7226202E+01 0.1938929E-02 0.4092937E+00 -0.5998347E+00 -0.1905410E+00
72 -2.997619 0.862463 2.030225 0.1400521E+00 0.5469089E+00 0.1022838E+01 0.4758983E+01 0.3799787E-01 0.1995986E+00 -0.2624699E+00 -0.6287135E-01
74 -2.886234 0.561115 -1.761208 0.1325818E+00 0.5590318E+00 0.9806637E+00 0.4249293E+01 0.6968096E-02 0.1921507E+00 -0.2445435E+00 -0.5239276E-01
76 -2.992170 2.003726 0.887088 0.1319942E+00 0.5199168E+00 0.9037693E+00 0.4535279E+01 0.3486932E-01 0.1849014E+00 -0.2398237E+00 -0.5492225E-01
77 -1.866915 -0.529363 -1.721316 0.5023948E-01 0.2024097E+00 0.1036778E+00 0.2328754E+01 0.3901367E-01 0.5337505E-01 -0.5614768E-01 -0.2772629E-02
80 -2.856749 -1.808997 0.616071 0.1069295E+00 0.4652358E+00 0.6541210E+00 0.3568092E+01 0.2015294E-01 0.1467061E+00 -0.1771033E+00 -0.3039719E-01
81 -2.820373 1.807042 -0.523238 0.1444734E+00 0.6052517E+00 0.1169647E+01 0.4528875E+01 0.1269009E-01 0.2150882E+00 -0.2788634E+00 -0.6377526E-01
87 -2.285888 -0.900296 -3.065071 0.1424065E+00 0.5291220E+00 0.1031955E+01 0.5057553E+01 0.1132403E+00 0.1996896E+00 -0.2670987E+00 -0.6740910E-01
89 -1.994261 0.870908 3.015005 0.1269973E+00 0.5056292E+00 0.8381505E+00 0.4372922E+01 0.3296152E-01 0.1763997E+00 -0.2263922E+00 -0.4999243E-01
90 -2.826350 -0.559175 1.868983 0.1659538E+00 0.6856982E+00 0.1558174E+01 0.5036459E+01 0.9342782E-02 0.2581785E+00 -0.3449324E+00 -0.8675394E-01
92 -1.664182 -2.736994 -2.456864 0.2878221E-01 0.8479900E-01 0.2946238E-01 0.2196660E+01 0.3588806E-01 0.2189461E-01 -0.2258946E-01 -0.6948563E-03
93 -0.251802 -1.394404 -3.294209 0.3708127E-02 0.1336191E-01 0.3146309E-03 0.4581441E+00 0.7959837E-01 0.2482056E-02 -0.1623633E-02 0.8584228E-03
94 -1.919759 0.503261 -2.776704 0.1535745E+00 0.6371272E+00 0.1323539E+01 0.4763420E+01 0.2322409E-02 0.2326422E+00 -0.3060026E+00 -0.7336041E-01
96 -1.810189 -0.554612 2.816274 0.1467875E+00 0.6124288E+00 0.1202341E+01 0.4595923E+01 0.1552154E-01 0.2193496E+00 -0.2855920E+00 -0.6624241E-01
99 -0.850567 2.010161 3.016938 0.1467254E+00 0.5734750E+00 0.1135409E+01 0.4904647E+01 0.3994141E-01 0.2127747E+00 -0.2821806E+00 -0.6940593E-01
102 -2.047406 -3.084906 -0.842388 0.1196500E+00 0.4586610E+00 0.7405782E+00 0.4364917E+01 0.8845810E-01 0.1598609E+00 -0.2050565E+00 -0.4519563E-01
104 -1.850322 -2.785524 0.594244 0.1144530E+00 0.4959055E+00 0.7534629E+00 0.3749092E+01 0.2926792E-01 0.1601174E+00 -0.1962584E+00 -0.3614102E-01
106 -0.525367 1.725331 1.745813 0.4582327E-01 0.1827869E+00 0.8146333E-01 0.2212134E+01 0.1273934E-01 0.4731238E-01 -0.4892801E-01 -0.1615639E-02
107 -1.729937 1.728908 0.543392 0.4704736E-01 0.1870403E+00 0.8605290E-01 0.2258933E+01 0.1173049E-01 0.4877803E-01 -0.5079598E-01 -0.2017955E-02
108 -1.739403 -2.158250 -3.114553 0.3191769E+00 -0.1606432E+01 0.5582271E+01 -0.6394451E+01 0.2777592E-02 0.1602718E+00 -0.7221516E+00 -0.5618798E+00
111 -1.834280 2.775137 -0.560749 0.1589526E+00 0.6574864E+00 0.1418069E+01 0.4888463E+01 0.1078220E-01 0.2435018E+00 -0.3226320E+00 -0.7913020E-01
112 -1.993931 3.003809 0.863321 0.1452990E+00 0.5713544E+00 0.1116548E+01 0.4843346E+01 0.4154796E-01 0.2105285E+00 -0.2782185E+00 -0.6768993E-01
115 0.113604 -1.944594 -1.026875 0.7851102E-02 0.2992878E-01 0.1419366E-02 0.7140717E+00 0.9616051E+00 0.5878601E-02 -0.4275007E-02 0.1603595E-02
116 -0.817621 -3.393935 -1.425046 0.3207177E+00 -0.1627639E+01 0.5619831E+01 -0.6361993E+01 0.9206094E-03 0.1601864E+00 -0.7272826E+00 -0.5670962E+00
117 -0.612275 1.705650 -2.805869 0.1157975E+00 0.5032575E+00 0.7710456E+00 0.3766936E+01 0.2069739E-01 0.1628654E+00 -0.1999163E+00 -0.3705098E-01
119 -0.571402 -2.779204 1.841859 0.1539221E+00 0.6435506E+00 0.1335026E+01 0.4733680E+01 0.8897667E-02 0.2341902E+00 -0.3074928E+00 -0.7330255E-01
120 1.988122 -0.876125 3.031814 0.1178929E+00 0.4839008E+00 0.7575728E+00 0.4036478E+01 0.8646059E-02 0.1620358E+00 -0.2030963E+00 -0.4106057E-01
123 -0.593085 2.727517 -1.829345 0.1107955E+00 0.4795995E+00 0.7001034E+00 0.3672298E+01 0.2016413E-01 0.1533179E+00 -0.1867360E+00 -0.3341805E-01
124 -0.851265 2.996192 2.002718 0.1279073E+00 0.5072482E+00 0.8488879E+00 0.4411148E+01 0.2857855E-01 0.1777725E+00 -0.2287329E+00 -0.5096044E-01
125 -0.561891 -1.796450 2.808922 0.1266225E+00 0.5217966E+00 0.8637707E+00 0.4216610E+01 0.9667367E-02 0.1786416E+00 -0.2268341E+00 -0.4819249E-01
126 0.291895 -1.144590 -1.864335 0.5541060E-02 0.2184913E-01 0.6503273E-03 0.5472263E+00 0.5072262E+00 0.4139707E-02 -0.2817130E-02 0.1322577E-02
129 -0.575670 -0.501240 -0.504567 0.1911746E+00 0.5246766E+00 0.1428050E+01 0.8332433E+01 0.1972702E-01 0.2696058E+00 -0.4080424E+00 -0.1384366E+00
130 -0.501035 0.434784 0.450447 0.1751097E+00 0.4547810E+00 0.1134260E+01 0.8304773E+01 0.4875390E-02 0.2331657E+00 -0.3526361E+00 -0.1194705E+00
132 -0.071514 -3.215909 3.216645 0.2377907E+00 0.8777108E+00 0.3060284E+01 0.7165612E+01 0.6166695E-02 0.4083408E+00 -0.5972538E+00 -0.1889131E+00
133 0.035658 -3.225948 -1.310356 0.2822362E-01 0.9029237E-01 0.3225394E-01 0.1996717E+01 0.5712790E-02 0.2256074E-01 -0.2254839E-01 0.1235016E-04
134 -0.055861 3.108491 -3.278025 0.2162878E+00 0.8149311E+00 0.2533567E+01 0.6589903E+01 0.2681715E-02 0.3595850E+00 -0.5154373E+00 -0.1558523E+00
135 0.512909 -1.753584 1.724785 0.4934735E-01 0.1992006E+00 0.9852475E-01 0.2296654E+01 0.1656337E-01 0.5226239E-01 -0.5472462E-01 -0.2462235E-02
137 0.417209 -0.525136 0.438006 0.1809543E+00 0.4790897E+00 0.1242086E+01 0.8326793E+01 0.4690586E-02 0.2460683E+00 -0.3723642E+00 -0.1262959E+00
138 0.438742 0.405931 -0.500525 0.1809320E+00 0.4804216E+00 0.1243848E+01 0.8302002E+01 0.2794026E-02 0.2462562E+00 -0.3724069E+00 -0.1261508E+00
140 0.855709 -3.014486 2.012917 0.1447454E+00 0.5642016E+00 0.1096913E+01 0.4873643E+01 0.5104918E-01 0.2086051E+00 -0.2761599E+00 -0.6755475E-01
142 0.567311 1.836652 2.814432 0.1698619E+00 0.7030969E+00 0.1640574E+01 0.5106122E+01 0.1316828E-01 0.2667702E+00 -0.3577663E+00 -0.9099603E-01
143 0.900658 1.886132 -3.033978 0.1125454E+00 0.4627473E+00 0.6846682E+00 0.3906750E+01 0.1672718E-01 0.1524511E+00 -0.1892154E+00 -0.3676431E-01
145 0.859151 2.942035 -2.013551 0.1181441E+00 0.4835930E+00 0.7589063E+00 0.4053404E+01 0.1235357E-01 0.1622737E+00 -0.2036492E+00 -0.4137549E-01
146 1.286057 -1.803952 -2.536227 0.2982888E+00 -0.1437917E+01 0.4826010E+01 -0.6381768E+01 0.4704236E-02 0.1426993E+00 -0.6448779E+00 -0.5021786E+00
148 1.701578 -1.774511 0.505578 0.4440206E-01 0.1770766E+00 0.7553713E-01 0.2166658E+01 0.2715417E-01 0.4549879E-01 -0.4672843E-01 -0.1229637E-02
149 0.829885 -2.002471 3.028641 0.1506003E+00 0.5947464E+00 0.1204842E+01 0.4939215E+01 0.3178563E-01 0.2215236E+00 -0.2943605E+00 -0.7283697E-01
151 1.256035 -2.294208 -1.974925 0.5649261E-01 0.1349995E+00 0.1330827E+00 0.4245549E+01 0.6479832E-02 0.4638103E-01 -0.5901219E-01 -0.1263116E-01
154 1.827199 0.581350 2.811200 0.1021523E+00 0.4481254E+00 0.5964060E+00 0.3432634E+01 0.2723444E-01 0.1387813E+00 -0.1655313E+00 -0.2674998E-01
155 1.795576 0.495365 -1.731251 0.4162747E-01 0.1651187E+00 0.6401773E-01 0.2086654E+01 0.2761691E-01 0.4187584E-01 -0.4247202E-01 -0.5961741E-03
158 1.723434 1.714459 -0.531067 0.4073007E-01 0.1606853E+00 0.6029208E-01 0.2067738E+01 0.3204476E-01 0.4062485E-01 -0.4107837E-01 -0.4535235E-03
159 1.981335 -3.030954 0.855040 0.1278501E+00 0.4956203E+00 0.8354974E+00 0.4511275E+01 0.3069716E-01 0.1757650E+00 -0.2276250E+00 -0.5185995E-01
160 2.099811 0.787284 -3.010698 0.1539290E+00 0.6002540E+00 0.1255842E+01 0.5075502E+01 0.2783619E-01 0.2269836E+00 -0.3039037E+00 -0.7692010E-01
161 1.779636 2.817938 0.565458 0.1392846E+00 0.5791458E+00 0.1074739E+01 0.4453115E+01 0.1150965E-01 0.2039827E+00 -0.2631791E+00 -0.5919631E-01
162 1.989920 2.998596 -0.849136 0.1490274E+00 0.5879962E+00 0.1177252E+01 0.4909256E+01 0.2689635E-01 0.2182754E+00 -0.2895517E+00 -0.7127631E-01
163 2.810189 0.588958 1.819936 0.1146243E+00 0.4977125E+00 0.7575499E+00 0.3744803E+01 0.2034636E-01 0.1606119E+00 -0.1967957E+00 -0.3618377E-01
164 3.189852 -3.266328 -0.079688 0.2342111E+00 0.8596741E+00 0.2950555E+01 0.7133324E+01 0.1385036E-01 0.3987929E+00 -0.5826673E+00 -0.1838744E+00
165 2.829434 -1.824803 -0.559170 0.1309068E+00 0.5333805E+00 0.9216697E+00 0.4360266E+01 0.1659951E-01 0.1858001E+00 -0.2382551E+00 -0.5245499E-01
166 2.994211 -2.037844 0.833341 0.1245027E+00 0.4966402E+00 0.7968775E+00 0.4307276E+01 0.3274251E-02 0.1719053E+00 -0.2196506E+00 -0.4774525E-01
167 3.010811 2.020003 -0.822134 0.1402082E+00 0.5485783E+00 0.1031910E+01 0.4753319E+01 0.2629577E-01 0.2000783E+00 -0.2630121E+00 -0.6293378E-01
168 2.781362 1.860137 0.576785 0.1568088E+00 0.6548651E+00 0.1390599E+01 0.4798205E+01 0.7559514E-02 0.2400682E+00 -0.3164202E+00 -0.7635194E-01
169 3.180546 3.252805 0.080326 0.2389107E+00 0.8687002E+00 0.3055948E+01 0.7296859E+01 0.5026810E-02 0.4088993E+00 -0.6006235E+00 -0.1917243E+00
170 3.032282 -0.893328 1.998392 0.1379329E+00 0.5581105E+00 0.1047223E+01 0.4546455E+01 0.2572678E-01 0.1987444E+00 -0.2579612E+00 -0.5921681E-01
171 2.897188 -0.567337 -1.779740 0.1407891E+00 0.5837664E+00 0.1091774E+01 0.4497685E+01 0.1472798E-01 0.2066943E+00 -0.2674470E+00 -0.6075269E-01
172 3.390091 -0.032010 -3.151865 0.2382811E+00 0.8674467E+00 0.3040472E+01 0.7275334E+01 0.2500536E-02 0.4075313E+00 -0.5982009E+00 -0.1906696E+00
173 3.263908 0.034263 3.239313 0.2149918E+00 0.8014295E+00 0.2481261E+01 0.6634133E+01 0.2287313E-02 0.3551045E+00 -0.5098516E+00 -0.1547471E+00
174 -3.146727 -0.839075 -1.967145 0.1486112E+00 0.5731567E+00 0.1152127E+01 0.5012936E+01 0.1547674E-01 0.2152427E+00 -0.2871963E+00 -0.7195353E-01
175 1.730138 -0.563989 1.725167 0.3810140E-01 0.1612729E+00 0.6022221E-01 0.1843401E+01 0.2029512E-01 0.3926593E-01 -0.3821363E-01 0.1052297E-02
176 0.064317 3.223770 3.214146 0.2384620E+00 0.8749737E+00 0.3064696E+01 0.7221879E+01 0.3069499E-02 0.4091187E+00 -0.5994940E+00 -0.1903753E+00
177 0.528100 1.645074 -1.749927 0.4672369E-01 0.1984949E+00 0.9787759E-01 0.2104225E+01 0.1317510E-01 0.5048574E-01 -0.5134775E-01 -0.8620087E-03
178 0.550486 2.802419 1.809629 0.1384088E+00 0.5773264E+00 0.1062526E+01 0.4420433E+01 0.9639306E-02 0.2025557E+00 -0.2607799E+00 -0.5822416E-01
179 1.831512 -2.812252 -0.583834 0.1961502E+00 0.7700253E+00 0.2115561E+01 0.5925925E+01 0.9814609E-02 0.3184672E+00 -0.4444281E+00 -0.1259609E+00
180 2.013155 -0.627787 -2.803370 0.1525489E+00 0.5731659E+00 0.1206999E+01 0.5236183E+01 0.1089813E+00 0.2205777E+00 -0.2978639E+00 -0.7728623E-01
181 3.077177 0.865295 -1.958462 0.1357812E+00 0.5484120E+00 0.9840218E+00 0.4507188E+01 0.3804896E-01 0.1943935E+00 -0.2516840E+00 -0.5729049E-01

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
62 1.090311 1.079946 1.105316 0.4520963E-02 0.1744904E-01 0.1117202E-03 0.4881574E+00 -0.1989621E+00 0.3263086E-02 -0.2163910E-02 0.1099175E-02
65 -1.916798 -1.959564 -1.918679 0.1037181E-01 0.4415626E-01 0.7867261E-03 0.7698017E+00 -0.6617091E+00 0.8775691E-02 -0.6512318E-02 0.2263373E-02
83 -0.108394 -2.377393 -0.135577 0.4122404E-02 0.1632301E-01 0.1253656E-03 0.4474355E+00 -0.4299017E+00 0.3024814E-02 -0.1968875E-02 0.1055938E-02
88 -2.408604 0.016632 0.083079 0.4654338E-02 0.1899878E-01 0.1715657E-03 0.4705986E+00 -0.2836917E+00 0.3538997E-02 -0.2328298E-02 0.1210698E-02
91 0.048128 -0.008860 2.335604 0.4391287E-02 0.1779342E-01 0.1421907E-03 0.4560440E+00 -0.3194643E+00 0.3303678E-02 -0.2159000E-02 0.1144677E-02
100 -1.170638 1.103650 -1.117383 0.5262327E-02 0.2010327E-01 0.1471566E-03 0.5457279E+00 -0.1694407E+00 0.3807667E-02 -0.2589516E-02 0.1218151E-02
103 -1.171794 -1.104435 1.148576 0.5227728E-02 0.1990976E-01 0.1437415E-03 0.5450070E+00 -0.1889932E+00 0.3770416E-02 -0.2563393E-02 0.1207023E-02
105 -1.943270 1.960280 1.967027 0.1249190E-01 0.5902962E-01 0.1621780E-02 0.7850984E+00 -0.9222988E+00 0.1176927E-01 -0.8781141E-02 0.2988133E-02
121 0.013946 2.290934 -0.042202 0.4465135E-02 0.1805185E-01 0.1441528E-03 0.4621849E+00 -0.2919569E+00 0.3356279E-02 -0.2199596E-02 0.1156684E-02
147 1.010265 -1.118920 -1.234865 0.4584612E-02 0.1782239E-01 0.1569173E-03 0.4891981E+00 -0.7147651E+00 0.3333677E-02 -0.2211756E-02 0.1121921E-02
156 2.327110 -0.023259 0.057515 0.4261912E-02 0.1726397E-01 0.1292045E-03 0.4471775E+00 -0.2687821E+00 0.3198997E-02 -0.2082002E-02 0.1116995E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 135 1 13 2.373562 2.375291 30
2 125 1 24 1.981034 1.981422 28
3 119 1 26 1.905329 1.905685 27
4 149 1 33 1.923473 1.924032 26
5 140 1 39 1.938458 1.939049 26
6 132 1 41 1.746801 1.746810 23
7 137 2 13 1.710580 1.710601 24
8 129 2 14 1.685135 1.685176 23
9 138 2 15 1.710457 1.710476 22
10 130 2 16 1.725342 1.725351 25
11 177 3 15 2.391919 2.394002 28
12 117 3 23 2.009169 2.009438 27
13 123 3 25 2.026439 2.026649 29
14 143 3 34 2.031292 2.031635 24
15 145 3 40 2.013460 2.013832 27
16 134 3 43 1.783706 1.783715 26
17 106 4 16 2.404943 2.406805 32
18 142 4 22 1.867028 1.867313 26
19 178 4 27 1.945202 1.945613 26
20 99 4 35 1.933701 1.934263 27
21 124 4 38 1.987851 1.988437 25
22 176 4 44 1.745832 1.745841 23
23 148 5 13 2.418320 2.419722 27
24 165 5 18 1.969125 1.969467 25
25 179 5 28 1.820804 1.821005 24
26 166 5 29 2.000507 2.001044 26
27 159 5 39 1.987613 1.988180 24
28 164 5 45 1.752773 1.752792 23
29 158 6 15 2.455089 2.456703 27
30 168 6 20 1.897890 1.898219 25
31 161 6 27 1.942554 1.942987 26
32 167 6 31 1.950912 1.951458 26
33 162 6 40 1.927912 1.928488 25
34 169 6 46 1.745334 1.745341 23
35 107 7 16 2.397421 2.399084 30
36 81 7 19 1.928012 1.928407 25
37 111 7 25 1.892764 1.893064 27
38 76 7 32 1.975568 1.976157 24
39 112 7 38 1.937334 1.937901 28
40 67 7 47 1.746053 1.746060 23
41 56 8 14 2.368623 2.371111 27
42 80 8 17 2.039871 2.040067 24
43 104 8 26 2.014343 2.014624 26
44 64 8 30 2.007774 2.008159 24
45 102 8 37 2.021021 2.021650 26
46 69 8 48 1.786589 1.786601 24
47 77 9 14 2.361260 2.363308 27
48 74 9 19 1.961402 1.961764 25
49 94 9 23 1.906608 1.906922 27
50 174 9 30 1.931377 1.931934 26
51 87 9 36 1.954374 1.955363 24
52 59 9 49 1.746815 1.746822 21
53 61 10 16 2.407991 2.409674 27
54 90 10 17 1.876459 1.876755 26
55 96 10 24 1.922264 1.922743 26
56 72 10 32 1.952479 1.953065 24
57 89 10 35 1.990012 1.990603 26
58 71 10 50 1.745717 1.745724 22
59 175 11 13 2.472326 2.474497 29
60 163 11 20 2.012624 2.012900 25
61 154 11 22 2.057327 2.057513 25
62 170 11 29 1.953730 1.954066 25
63 120 11 33 2.013258 2.013637 27
64 173 11 51 1.786081 1.786089 25
65 155 12 15 2.444506 2.446037 27
66 171 12 18 1.939656 1.940252 25
67 180 12 21 1.924787 1.925778 27
68 181 12 31 1.961225 1.961819 27
69 160 12 34 1.915264 1.915780 24
70 172 12 42 1.746300 1.746307 23
71 126 14 21 3.299237 3.350713 35
72 115 14 28 3.114808 3.122233 35
73 93 21 36 3.416054 3.418638 37
74 146 21 54 1.016918 1.016989 18
75 133 28 53 1.884036 1.884375 31
76 151 28 54 1.613404 1.616807 24
77 108 36 52 0.996425 0.996507 20
78 92 37 52 1.921850 1.927646 28
79 116 37 53 0.995965 0.996057 20

Timing

Factor
Cpu 289670.50
System 694.71
Elapsed 291903.25


Report data Creative Commons License
This HTML file Creative Commons License