GENERAL INFO

Title: /AsTaW As01Ta02W07O34-2H-iso-3600
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114730
Program: ADF 2019
Author: Buils, Jordi
Formula: H2AsO34Ta2W7
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: -9
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 0.76
System 0.05
Elapsed 1.21

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.50
System 0.06
Elapsed 1.94

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.68
System 0.09
Elapsed 3.18

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.00
System 0.06
Elapsed 1.57

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.70
System 0.07
Elapsed 3.37

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -310.1146 eV
Kinetic Energy 361.0116 eV
Coulomb (Steric+OrbInt) Energy 16.2558 eV
XC Energy -372.5086 eV
Solvation -100.6234 eV
Total Bonding Energy -405.9792 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000053468
Orthogonalized Fragments: 0.00037116560091
SCF: 0.00027013386769

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
-29.39819926 -4.07870441 1.98867809 29.74634079

Quadrupole moment

XX YY ZZ XY XZ YZ
84.95477272 32.10849032 -13.30621273 -44.31995329 13.96201585 -40.63481943

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.541474 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.026 41.004 204.693 294.722
Internal Energy (kcal.mol-1): 0.889 0.889 114.161 115.938
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 189.281 195.243
G (kJ.mol-1 // kcal.mol-1) -39051.1 // -9333.4

QTAIM

Geometry in the CP search

Atom x y z
W 0.471535 -3.055698 -1.900303
W -0.632774 3.069109 1.704704
W -0.017687 -0.102323 -3.647039
W 2.445674 2.608341 0.030247
W 0.153955 -0.075808 3.662354
W 0.452503 -3.032295 1.861687
W 3.046217 -0.600782 -1.922080
O -0.009140 0.087706 -5.410221
O 3.899772 3.610515 0.016147
O -0.013325 0.187871 5.398349
O 0.522684 -0.760880 -1.394136
O -1.959986 -0.350956 -0.017392
O 0.130356 1.601112 0.006698
O 0.553979 -0.746994 1.377426
O -1.297199 -3.065557 1.581199
O 0.110553 1.704403 -3.044939
O -1.753436 -0.073617 3.160333
O 2.872185 1.262935 -1.299193
O -2.289476 2.225285 -1.890103
O 3.394639 -0.960327 -0.045290
O -2.213623 2.220095 1.804879
O 0.923502 -3.272561 0.000270
O 0.128506 1.730023 2.940857
O -1.266095 -3.234511 -1.630892
O 2.903836 1.308889 1.325013
O -1.759986 -0.211577 -3.252022
O 2.070903 -0.099789 -3.460744
O -0.813626 4.557212 -2.843396
O 1.424777 3.505246 -1.362812
O 0.139950 -1.987105 3.595528
O 2.508480 -2.380353 -2.102541
O -0.997446 3.945834 0.014929
O 2.405689 -2.436044 2.182541
O 0.742795 -4.648954 2.540128
O 2.050423 -0.054029 3.539489
O 0.261034 -2.072777 -3.573449
O 1.363491 3.512170 1.306176
O 0.924335 -4.653333 -2.526405
O 4.692192 -0.615206 -2.564370
O -0.846296 4.438848 2.808961
O 4.742858 -0.710149 2.536852
Ta 3.066234 -0.642332 1.864221
Ta -0.503886 3.140595 -1.769278
As -0.333804 -0.095813 0.000233
H -1.984730 0.690933 2.552584
H -2.198742 1.273547 -2.155201

Total CPs

Type CP Number
3,-3 46
3,+1 31
3,-1 67
3,+3 9

CP type: (3,-3) Atom

CP # x y z rho
1 0.471535 -3.055698 -1.900303 0.4361415E+07
2 -0.632774 3.069109 1.704704 0.4361415E+07
3 -0.017687 -0.102323 -3.647039 0.4361415E+07
4 2.445674 2.608341 0.030247 0.4361415E+07
5 0.153955 -0.075808 3.662354 0.4361415E+07
6 0.452503 -3.032295 1.861687 0.4361414E+07
7 3.046217 -0.600782 -1.922080 0.4361415E+07
8 -0.009140 0.087706 -5.410221 0.3191604E+03
9 3.899772 3.610515 0.016147 0.3191766E+03
10 -0.013325 0.187871 5.398349 0.3191926E+03
11 0.522684 -0.760880 -1.394136 0.3190234E+03
12 -1.959986 -0.350956 -0.017392 0.3192397E+03
13 0.130356 1.601112 0.006698 0.3189983E+03
14 0.553979 -0.746994 1.377426 0.3189960E+03
15 -1.297199 -3.065557 1.581199 0.3192303E+03
16 0.110553 1.704403 -3.044939 0.3188268E+03
17 -1.753436 -0.073617 3.160333 0.3186975E+03
18 2.872185 1.262935 -1.299193 0.3188526E+03
19 -2.289476 2.225285 -1.890103 0.3186342E+03
20 3.394639 -0.960327 -0.045290 0.3188321E+03
21 -2.213623 2.220095 1.804879 0.3191557E+03
22 0.923502 -3.272561 0.000270 0.3188058E+03
23 0.128506 1.730023 2.940857 0.3188387E+03
24 -1.266095 -3.234511 -1.630892 0.3192252E+03
25 2.903836 1.308889 1.325013 0.3188656E+03
26 -1.759986 -0.211577 -3.252022 0.3191721E+03
27 2.070903 -0.099789 -3.460744 0.3189434E+03
28 -0.813626 4.557212 -2.843396 0.3190761E+03
29 1.424777 3.505246 -1.362812 0.3188891E+03
30 0.139950 -1.987105 3.595528 0.3189165E+03
31 2.508480 -2.380353 -2.102541 0.3189715E+03
32 -0.997446 3.945834 0.014929 0.3188741E+03
33 2.405689 -2.436044 2.182541 0.3188956E+03
34 0.742795 -4.648954 2.540128 0.3191548E+03
35 2.050423 -0.054029 3.539489 0.3189099E+03
36 0.261034 -2.072777 -3.573449 0.3188852E+03
37 1.363491 3.512170 1.306176 0.3189385E+03
38 0.924335 -4.653333 -2.526405 0.3191621E+03
39 4.692192 -0.615206 -2.564370 0.3191732E+03
40 -0.846296 4.438848 2.808961 0.3191682E+03
41 4.742858 -0.710149 2.536852 0.3190647E+03
42 3.066234 -0.642332 1.864221 0.3882647E+07
43 -0.503886 3.140595 -1.769278 0.3882647E+07
44 -0.333804 -0.095813 0.000233 0.4276107E+05
45 -1.984730 0.690933 2.552584 0.4371183E+00
46 -2.198742 1.273547 -2.155201 0.4500314E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
47 0.097745 0.882268 1.564100 0.8344757E-02 0.3319852E-01 0.8181076E-03 0.7126078E+00 -0.1367476E+01 0.6518818E-02 -0.4738004E-02 0.1780813E-02
52 -1.290310 1.195923 -2.669098 0.1222623E-01 0.5451959E-01 0.2236615E-02 0.8201275E+00 -0.1383708E+01 0.1094964E-01 -0.8269383E-02 0.2680257E-02
53 -1.430984 1.136148 -0.941258 0.6633993E-02 0.2353685E-01 0.5191551E-03 0.6857354E+00 -0.1685912E+01 0.4595310E-02 -0.3306408E-02 0.1288902E-02
54 -1.524407 1.074848 0.892827 0.7175312E-02 0.2557810E-01 0.7077111E-03 0.7191391E+00 -0.2177523E+01 0.5029442E-02 -0.3664359E-02 0.1365083E-02
55 1.353601 0.678083 -0.855132 0.6365281E-02 0.2477064E-01 0.4516433E-03 0.6081889E+00 -0.1362281E+01 0.4756158E-02 -0.3319656E-02 0.1436502E-02
59 -1.224209 1.317135 2.584518 0.1492351E-01 0.6929086E-01 0.3789309E-02 0.8996127E+00 -0.1434786E+01 0.1414577E-01 -0.1096882E-01 0.3176949E-02
61 -1.246268 -0.118398 1.613985 0.7036935E-02 0.2574365E-01 0.6852527E-03 0.6916966E+00 -0.1988700E+01 0.5032558E-02 -0.3629204E-02 0.1403354E-02
62 -1.381599 -0.194338 -1.658490 0.6383326E-02 0.2268056E-01 0.5823546E-03 0.6673769E+00 -0.2552098E+01 0.4410780E-02 -0.3151420E-02 0.1259360E-02
66 1.669892 -0.729443 -0.021842 0.5708736E-02 0.2144666E-01 0.3358499E-03 0.5858953E+00 -0.1354365E+01 0.4098006E-02 -0.2834347E-02 0.1263659E-02
67 2.121105 -2.089242 -0.016887 0.4587466E-02 0.1808446E-01 0.4057860E-03 0.4826093E+00 -0.7318101E+01 0.3377732E-02 -0.2234349E-02 0.1143383E-02
68 1.381559 0.699890 0.868543 0.6290054E-02 0.2427008E-01 0.4294420E-03 0.6085541E+00 -0.1352921E+01 0.4660416E-02 -0.3253312E-02 0.1407104E-02
72 0.062764 0.915357 -1.586362 0.7569764E-02 0.2891633E-01 0.6273737E-03 0.6954626E+00 -0.1378547E+01 0.5657315E-02 -0.4085547E-02 0.1571768E-02
74 0.750802 2.523131 -0.679071 0.2375428E-01 0.8930959E-01 0.1170166E-01 0.1514554E+01 -0.8197274E+01 0.2052094E-01 -0.1871448E-01 0.1806458E-02
76 0.510272 3.410303 -0.033688 0.1158909E-01 0.5096264E-01 0.1428094E-02 0.8024965E+00 -0.1091429E+01 0.1019783E-01 -0.7654999E-02 0.2542831E-02
77 -0.425653 2.742127 -0.269736 0.2650142E-01 0.9985442E-01 0.1255676E-01 0.1625653E+01 -0.2700638E+01 0.2340610E-01 -0.2184859E-01 0.1557509E-02
80 0.503631 -1.736457 -0.008510 0.8999483E-02 0.3595737E-01 0.9828597E-03 0.7461987E+00 -0.1391777E+01 0.7110868E-02 -0.5232393E-02 0.1878475E-02
85 1.535627 -1.502639 -1.728487 0.2383305E-01 0.9290343E-01 0.1247619E-01 0.1464021E+01 -0.7188487E+01 0.2115110E-01 -0.1907634E-01 0.2074760E-02
94 1.345814 -0.438760 -2.350148 0.2345608E-01 0.9121510E-01 0.1197092E-01 0.1452018E+01 -0.6734948E+01 0.2072110E-01 -0.1863842E-01 0.2082676E-02
95 -1.844073 0.275833 -1.604932 0.5962182E-02 0.2034381E-01 0.3870977E-03 0.6640330E+00 -0.1681637E+01 0.3953508E-02 -0.2821064E-02 0.1132444E-02
97 0.326225 -1.270442 -2.530665 0.2893005E-01 0.1141638E+00 0.1823758E-01 0.1645635E+01 -0.4586601E+01 0.2685529E-01 -0.2516964E-01 0.1685654E-02
98 0.336646 -1.400290 2.438233 0.2844091E-01 0.1139572E+00 0.1863097E-01 0.1602424E+01 -0.5868456E+01 0.2660151E-01 -0.2471374E-01 0.1887777E-02
100 1.444446 -1.413255 2.898297 0.1190469E-01 0.5229131E-01 0.1591607E-02 0.8179256E+00 -0.1140535E+01 0.1049732E-01 -0.7921809E-02 0.2575509E-02
108 1.449630 1.697137 1.985006 0.5699914E-02 0.2350294E-01 0.6303940E-03 0.5332591E+00 -0.2821510E+01 0.4439371E-02 -0.3003008E-02 0.1436363E-02
110 0.803227 2.505195 0.613946 0.2554417E-01 0.1009991E+00 0.1471597E-01 0.1511641E+01 -0.7085802E+01 0.2319462E-01 -0.2113946E-01 0.2055159E-02
120 1.501880 -1.463435 -2.905748 0.1201748E-01 0.5618961E-01 0.1908603E-02 0.7732369E+00 -0.1176591E+01 0.1117526E-01 -0.8303124E-02 0.2872139E-02
122 1.541960 1.279593 2.240337 0.5676220E-02 0.2322424E-01 0.6018393E-03 0.5359246E+00 -0.2523722E+01 0.4389308E-02 -0.2972556E-02 0.1416751E-02
125 1.679495 -1.315257 1.730256 0.2424389E-01 0.8958216E-01 0.1001960E-01 0.1562172E+01 -0.2682963E+01 0.2076131E-01 -0.1912708E-01 0.1634233E-02
128 1.552710 -0.465521 2.246435 0.2137099E-01 0.7697333E-01 0.6696753E-02 0.1473378E+01 -0.2140639E+01 0.1755434E-01 -0.1586534E-01 0.1688994E-02
130 1.446245 1.607871 -2.061443 0.5208868E-02 0.2090367E-01 0.5314859E-03 0.5159759E+00 -0.4547763E+01 0.3933353E-02 -0.2640789E-02 0.1292565E-02
136 3.033981 0.519401 0.018027 0.1203828E-01 0.5848177E-01 0.2279577E-02 0.7450753E+00 -0.1251468E+01 0.1156252E-01 -0.8504591E-02 0.3057925E-02
145 -1.858298 0.568963 1.393499 0.6481379E-02 0.2319393E-01 0.5135039E-03 0.6693982E+00 -0.1728864E+01 0.4512570E-02 -0.3226658E-02 0.1285912E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
48 -1.664251 -0.171406 -1.648360 0.6474214E-02 0.2268249E-01 0.7685722E-03 0.6832308E+00 0.8349712E+00 0.4426140E-02 -0.3181656E-02 0.1244484E-02
50 -1.725665 -0.041510 1.555838 0.7513437E-02 0.2752618E-01 0.1171887E-02 0.7215476E+00 0.2336163E+00 0.5415257E-02 -0.3948969E-02 0.1466288E-02
56 -2.047516 1.210200 2.315523 0.4365214E-01 0.1229197E+00 0.7826776E-01 0.3033898E+01 0.6749966E-02 0.3602518E-01 -0.4132045E-01 -0.5295265E-02
57 -2.024473 0.774550 -2.561338 0.2864336E-01 0.9241963E-01 0.3140108E-01 0.1999350E+01 0.1537555E-01 0.2310240E-01 -0.2309990E-01 0.2504521E-05
58 -1.893472 0.946899 0.951356 0.7447389E-02 0.2657237E-01 0.1116548E-02 0.7365286E+00 0.5114240E+00 0.5244200E-02 -0.3845307E-02 0.1398893E-02
63 -1.126360 -0.220470 -0.007871 0.2074601E+00 0.6030470E+00 0.1734439E+01 0.8307804E+01 0.1148346E-02 0.3092577E+00 -0.4677536E+00 -0.1584959E+00
64 -0.850086 -0.057807 3.379293 0.1356133E+00 0.5172810E+00 0.9402268E+00 0.4768593E+01 0.1086556E+00 0.1889928E+00 -0.2486653E+00 -0.5967252E-01
65 -1.995180 0.827860 -1.088037 0.7824279E-02 0.2810419E-01 0.1337171E-02 0.7561059E+00 0.2167876E+00 0.5569438E-02 -0.4112828E-02 0.1456610E-02
69 -0.954135 -0.161043 -3.429661 0.2125397E+00 0.8257219E+00 0.2501134E+01 0.6317025E+01 0.1243061E-01 0.3549581E+00 -0.5034857E+00 -0.1485276E+00
70 -1.435839 2.637887 -1.836481 0.1217838E+00 0.4822440E+00 0.7912005E+00 0.4275587E+01 0.1076368E+00 0.1662855E+00 -0.2120100E+00 -0.4572451E-01
71 -1.479792 2.607128 1.757886 0.2086626E+00 0.8124230E+00 0.2410522E+01 0.6226421E+01 0.1819221E-01 0.3461742E+00 -0.4892426E+00 -0.1430684E+00
73 -0.761526 3.553780 -0.820377 0.1163730E+00 0.4769267E+00 0.7354935E+00 0.4007882E+01 0.2506826E-01 0.1591322E+00 -0.1990328E+00 -0.3990053E-01
75 -0.818123 3.521242 0.798695 0.1455055E+00 0.5589086E+00 0.1098383E+01 0.4962926E+01 0.2941571E-01 0.2087274E+00 -0.2777276E+00 -0.6900020E-01
78 0.420343 3.287387 1.485310 0.1010375E+00 0.4066809E+00 0.5087333E+00 0.3713904E+01 0.2118189E-01 0.1307124E+00 -0.1597546E+00 -0.2904217E-01
79 -0.249847 2.288878 0.840205 0.5101615E-01 0.1934273E+00 0.9947007E-01 0.2500009E+01 0.1639663E-01 0.5238663E-01 -0.5641643E-01 -0.4029805E-02
81 1.490351 1.504517 2.098015 0.5739087E-02 0.2291700E-01 0.7475286E-03 0.5531718E+00 0.2686571E+01 0.4347711E-02 -0.2966170E-02 0.1381540E-02
83 0.362147 -2.517870 -2.778372 0.1406165E+00 0.5375169E+00 0.1019422E+01 0.4874702E+01 0.4159056E-01 0.1987626E+00 -0.2631460E+00 -0.6438339E-01
84 1.750577 -0.677978 -1.640595 0.3098929E-01 0.1143390E+00 0.2822952E-01 0.1842630E+01 0.5003450E-01 0.2783502E-01 -0.2708529E-01 0.7497291E-03
86 -0.669960 3.901671 -2.345204 0.2045278E+00 0.7748900E+00 0.2265508E+01 0.6313844E+01 0.5973031E-02 0.3330039E+00 -0.4722854E+00 -0.1392814E+00
87 -0.747030 3.808149 2.299236 0.2223948E+00 0.8292766E+00 0.2676286E+01 0.6783518E+01 0.1299932E-01 0.3726049E+00 -0.5378907E+00 -0.1652858E+00
88 -0.490877 -3.045505 1.712507 0.2217853E+00 0.8804446E+00 0.2787633E+01 0.6360127E+01 0.1312624E-01 0.3800632E+00 -0.5400153E+00 -0.1599521E+00
89 -0.465685 -3.149712 -1.755223 0.2247462E+00 0.8754924E+00 0.2829158E+01 0.6539052E+01 0.7441280E-02 0.3844525E+00 -0.5500319E+00 -0.1655794E+00
90 0.242812 -0.425859 -2.475533 0.4658062E-01 0.1754660E+00 0.7972272E-01 0.2368257E+01 0.1311729E-01 0.4655887E-01 -0.4925123E-01 -0.2692359E-02
91 0.048450 0.856303 -3.314849 0.1530775E+00 0.6224151E+00 0.1293392E+01 0.4849744E+01 0.1193788E-01 0.2295089E+00 -0.3034141E+00 -0.7390516E-01
92 -0.110929 0.719506 0.003836 0.1623886E+00 0.3890850E+00 0.8864124E+00 0.8560414E+01 0.7892972E-02 0.2036279E+00 -0.3099845E+00 -0.1063566E+00
93 0.128948 0.877854 3.264121 0.1391588E+00 0.5726041E+00 0.1056807E+01 0.4497209E+01 0.1486849E-01 0.2027307E+00 -0.2623104E+00 -0.5957968E-01
96 0.490525 -1.853655 1.589621 0.5502002E-01 0.2108675E+00 0.1210269E+00 0.2600987E+01 0.2442118E-01 0.5799723E-01 -0.6327759E-01 -0.5280359E-02
99 0.134248 -1.143017 -3.589228 0.1267994E+00 0.4948441E+00 0.8243618E+00 0.4456630E+01 0.4017936E-01 0.1743631E+00 -0.2250151E+00 -0.5065204E-01
101 -0.186193 2.371423 -2.437652 0.1139946E+00 0.4878981E+00 0.7360030E+00 0.3785223E+01 0.1919903E-01 0.1582665E+00 -0.1945584E+00 -0.3629195E-01
102 -0.192866 2.318751 -0.866734 0.4280468E-01 0.1741491E+00 0.7584423E-01 0.2072577E+01 0.1955166E-01 0.4406391E-01 -0.4459054E-01 -0.5266366E-03
103 -0.232687 2.348955 2.350132 0.1289915E+00 0.5296207E+00 0.8992862E+00 0.4284664E+01 0.1011685E-01 0.1828221E+00 -0.2332390E+00 -0.5041690E-01
105 0.147017 -1.092523 3.607043 0.1545872E+00 0.6070818E+00 0.1275287E+01 0.5054229E+01 0.6805873E-01 0.2290274E+00 -0.3062844E+00 -0.7725697E-01
106 0.076519 -0.416847 -0.669468 0.1601601E+00 0.3752413E+00 0.8432886E+00 0.8674144E+01 0.2282865E-02 0.1981609E+00 -0.3025115E+00 -0.1043506E+00
107 0.090582 -0.409840 0.662867 0.1611017E+00 0.3808135E+00 0.8600086E+00 0.8631132E+01 0.5304117E-02 0.2004211E+00 -0.3056387E+00 -0.1052177E+00
109 0.340421 -0.405866 2.474093 0.4581467E-01 0.1746565E+00 0.7691829E-01 0.2314387E+01 0.2288751E-01 0.4595203E-01 -0.4823994E-01 -0.2287903E-02
111 0.517235 3.323031 -1.545856 0.1205601E+00 0.5017234E+00 0.8043269E+00 0.4040994E+01 0.2365653E-01 0.1680981E+00 -0.2107654E+00 -0.4266728E-01
112 0.717031 -3.916034 -2.238643 0.2210515E+00 0.8252452E+00 0.2645213E+01 0.6748166E+01 0.1933905E-01 0.3695780E+00 -0.5328448E+00 -0.1632667E+00
113 0.609925 -3.902489 2.228601 0.2196305E+00 0.8224664E+00 0.2615111E+01 0.6698581E+01 0.2262402E-01 0.3666343E+00 -0.5276520E+00 -0.1610177E+00
114 0.483159 -1.873742 -1.614232 0.5341374E-01 0.2028261E+00 0.1116452E+00 0.2573816E+01 0.1645504E-01 0.5555590E-01 -0.6040528E-01 -0.4849373E-02
115 0.701630 -3.158893 -0.888899 0.1312408E+00 0.5425857E+00 0.9409544E+00 0.4304535E+01 0.2892409E-02 0.1877467E+00 -0.2398471E+00 -0.5210033E-01
116 0.693206 -3.148621 0.868916 0.1419067E+00 0.5808483E+00 0.1106278E+01 0.4580243E+01 0.9187418E-02 0.2076591E+00 -0.2701062E+00 -0.6244706E-01
117 1.080446 -0.105272 -3.532199 0.9762203E-01 0.3916573E+00 0.4703761E+00 0.3641554E+01 0.9266559E-02 0.1247029E+00 -0.1514915E+00 -0.2678860E-01
118 1.163658 -0.065849 3.580202 0.1590592E+00 0.6357114E+00 0.1374202E+01 0.5061562E+01 0.3865830E-01 0.2400224E+00 -0.3211170E+00 -0.8109457E-01
119 0.063849 0.065851 4.598641 0.2272937E+00 0.8411304E+00 0.2787016E+01 0.6935249E+01 0.4476088E-02 0.3832488E+00 -0.5562149E+00 -0.1729662E+00
123 1.536555 -2.685094 -1.999765 0.8451348E-01 0.3398694E+00 0.3403194E+00 0.3299978E+01 0.1878202E-01 0.1033766E+00 -0.1217859E+00 -0.1840928E-01
124 1.478976 -2.701367 2.025869 0.1058030E+00 0.4276205E+00 0.5610166E+00 0.3814034E+01 0.1493693E-01 0.1392267E+00 -0.1715483E+00 -0.3232158E-01
131 1.261152 2.072320 0.018095 0.3519883E-01 0.1314975E+00 0.3956055E-01 0.1981113E+01 0.3236320E-01 0.3277089E-01 -0.3266741E-01 0.1034824E-03
132 1.776115 -0.685698 1.589398 0.3144672E-01 0.1261254E+00 0.3565308E-01 0.1711735E+01 0.6935316E-01 0.3001644E-01 -0.2850154E-01 0.1514899E-02
133 2.682014 1.904714 0.714035 0.1601750E+00 0.6626298E+00 0.1447627E+01 0.4912848E+01 0.1456216E-01 0.2460800E+00 -0.3265025E+00 -0.8042250E-01
134 2.702898 -1.591737 2.029408 0.1445262E+00 0.5782873E+00 0.1142842E+01 0.4742934E+01 0.2586133E-01 0.2106636E+00 -0.2767555E+00 -0.6609182E-01
135 2.744005 -1.548161 -2.011534 0.1742092E+00 0.6688126E+00 0.1624638E+01 0.5598783E+01 0.3522639E-01 0.2674911E+00 -0.3677791E+00 -0.1002880E+00
137 2.663306 1.882071 -0.668593 0.1410947E+00 0.5868551E+00 0.1103919E+01 0.4490212E+01 0.1263304E-01 0.2076052E+00 -0.2684966E+00 -0.6089141E-01
138 2.944394 0.382670 -1.578715 0.1293905E+00 0.5382847E+00 0.9128390E+00 0.4237456E+01 0.1232587E-01 0.1847540E+00 -0.2349369E+00 -0.5018286E-01
139 2.974822 0.387312 1.571191 0.1100209E+00 0.4780925E+00 0.6923801E+00 0.3641050E+01 0.2198916E-01 0.1522137E+00 -0.1849043E+00 -0.3269058E-01
140 2.519404 -0.330717 2.740766 0.1080657E+00 0.4517472E+00 0.6398040E+00 0.3739934E+01 0.3321216E-02 0.1456872E+00 -0.1784377E+00 -0.3275043E-01
141 3.229633 3.149472 0.022633 0.2262126E+00 0.8225554E+00 0.2720502E+01 0.7035731E+01 0.1875442E-02 0.3782292E+00 -0.5508195E+00 -0.1725903E+00
142 3.933885 -0.609024 -2.269119 0.2257404E+00 0.8166035E+00 0.2697202E+01 0.7062374E+01 0.1358243E-03 0.3763989E+00 -0.5486469E+00 -0.1722480E+00
143 3.965936 -0.679307 2.225761 0.2028840E+00 0.7589231E+00 0.2203846E+01 0.6360558E+01 0.3196768E-02 0.3276194E+00 -0.4655081E+00 -0.1378887E+00
144 -2.218669 1.489392 -2.094373 0.3223546E+00 -0.1606259E+01 0.5671982E+01 -0.6501607E+01 0.2467746E-02 0.1674262E+00 -0.7364170E+00 -0.5689908E+00
146 -0.012458 -0.000892 -4.597589 0.2217727E+00 0.8227331E+00 0.2649618E+01 0.6805618E+01 0.1182827E-01 0.3704225E+00 -0.5351617E+00 -0.1647392E+00
147 0.293192 -2.466670 2.765042 0.1103940E+00 0.4194331E+00 0.5934225E+00 0.4173748E+01 0.2571564E-01 0.1428475E+00 -0.1808368E+00 -0.3798925E-01
148 2.511068 -0.332944 -2.733000 0.1640015E+00 0.6480830E+00 0.1458072E+01 0.5224709E+01 0.4100943E-01 0.2490990E+00 -0.3361773E+00 -0.8707830E-01
149 1.890915 3.071724 -0.708413 0.1423841E+00 0.5614487E+00 0.1067748E+01 0.4765101E+01 0.1409014E-01 0.2050481E+00 -0.2697341E+00 -0.6468595E-01
150 1.855502 3.078048 0.707047 0.1597149E+00 0.6194617E+00 0.1356151E+01 0.5230073E+01 0.3583795E-01 0.2382365E+00 -0.3216076E+00 -0.8337110E-01
151 3.219587 -0.784231 -0.920887 0.1403424E+00 0.5826943E+00 0.1091247E+01 0.4482157E+01 0.1734278E-01 0.2059377E+00 -0.2662018E+00 -0.6026411E-01
152 3.231389 -0.802724 0.847029 0.1304743E+00 0.5626225E+00 0.9952312E+00 0.4110905E+01 0.1297254E-01 0.1901408E+00 -0.2396259E+00 -0.4948512E-01
153 -1.931439 0.519384 2.689306 0.3120615E+00 -0.1548601E+01 0.5338020E+01 -0.6388624E+01 0.5659846E-02 0.1541260E+00 -0.6954024E+00 -0.5412763E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
49 -1.002888 0.732035 -1.665959 0.4434260E-02 0.1609171E-01 0.1083264E-03 0.5125226E+00 -0.4149282E+00 0.3025591E-02 -0.2028256E-02 0.9973354E-03
51 -0.955033 0.739021 1.619793 0.4905013E-02 0.1863026E-01 0.1499334E-03 0.5237545E+00 -0.3845056E+00 0.3511614E-02 -0.2365662E-02 0.1145952E-02
60 1.754367 0.238053 0.005887 0.3581391E-02 0.1371760E-01 0.6892861E-04 0.4211350E+00 -0.1177351E+00 0.2526973E-02 -0.1624546E-02 0.9024263E-03
82 0.486645 3.276858 -0.034141 0.1156125E-01 0.5037543E-01 0.1142132E-02 0.8086037E+00 -0.8754705E+00 0.1009314E-01 -0.7592432E-02 0.2500712E-02
104 1.660664 -1.596625 -0.024744 0.3796666E-02 0.1534419E-01 0.1032727E-03 0.4149603E+00 -0.1127477E+00 0.2822666E-02 -0.1809285E-02 0.1013381E-02
121 1.084793 1.085726 -1.611877 0.3966403E-02 0.1603496E-01 0.1047821E-03 0.4271103E+00 -0.2172015E+00 0.2957856E-02 -0.1906971E-02 0.1050884E-02
126 1.123843 1.068850 1.572265 0.4240740E-02 0.1724136E-01 0.1189710E-03 0.4440629E+00 -0.2360318E+00 0.3192570E-02 -0.2074800E-02 0.1117769E-02
127 1.365551 -1.351563 -2.678798 0.1174383E-01 0.5404564E-01 0.1189266E-02 0.7736343E+00 -0.6625962E+00 0.1074976E-01 -0.7988100E-02 0.2761655E-02
129 1.362347 -1.335034 2.730087 0.1180996E-01 0.5108661E-01 0.1135778E-02 0.8261398E+00 -0.7724714E+00 0.1027296E-01 -0.7774275E-02 0.2498689E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 114 1 13 2.350534 2.352101 27
2 115 1 24 1.965574 1.965981 24
3 89 1 26 1.767461 1.767491 24
4 123 1 33 2.155489 2.155974 27
5 83 1 39 1.951887 1.952400 26
6 112 1 41 1.774674 1.774692 23
7 146 2 5 1.773413 1.773431 22
8 79 3 15 2.370782 2.372345 33
9 71 3 23 1.797204 1.797311 25
10 103 3 25 1.975037 1.975411 26
11 75 3 34 1.938291 1.938756 26
12 78 3 40 2.083315 2.083751 30
13 87 3 43 1.772333 1.772347 25
14 132 4 16 2.561122 2.563105 29
15 152 4 22 1.963468 1.963760 24
16 139 4 27 2.030858 2.031054 25
17 134 4 35 1.937795 1.938097 25
18 140 4 38 2.045604 2.045861 24
19 143 4 44 1.807789 1.807797 25
20 90 5 13 2.408583 2.410019 31
21 91 5 18 1.908724 1.908991 27
22 69 5 28 1.789855 1.789941 27
23 117 5 29 2.096883 2.097324 28
24 99 5 39 1.991429 1.991965 25
25 141 6 8 1.766055 1.766058 23
26 131 6 15 2.525028 2.526548 29
27 137 6 20 1.938927 1.939380 26
28 133 6 27 1.890743 1.891076 26
29 149 6 31 1.946094 1.946569 24
30 150 6 40 1.901585 1.902046 25
31 119 7 9 1.763856 1.763866 24
32 109 7 16 2.414830 2.416363 27
33 64 7 19 1.972352 1.973291 28
34 93 7 25 1.944796 1.945363 28
35 105 7 32 1.912516 1.913084 25
36 118 7 38 1.900568 1.900982 26
37 96 10 16 2.338249 2.339558 27
38 88 10 17 1.772354 1.772464 24
39 116 10 24 1.935055 1.935433 25
40 147 10 32 2.048492 2.048930 24
41 124 10 35 2.067219 2.067656 26
42 113 10 37 1.777115 1.777134 23
43 84 11 13 2.583133 2.584684 33
44 138 11 20 1.972744 1.973177 25
45 151 11 22 1.942424 1.942790 25
46 148 11 29 1.889370 1.889808 24
47 135 11 33 1.867779 1.868149 24
48 142 11 42 1.766912 1.766919 22
49 102 12 15 2.434412 2.436343 27
50 101 12 18 2.016803 2.017145 27
51 70 12 21 2.010155 2.011041 26
52 86 12 30 1.804570 1.804575 25
53 111 12 31 2.004476 2.004778 26
54 73 12 34 2.018763 2.019110 27
55 106 13 36 1.766395 1.766411 23
56 50 14 19 3.196485 3.255004 37
57 65 14 21 3.201972 3.304861 36
58 58 14 23 3.161536 3.195730 36
59 48 14 28 3.243803 3.285171 36
60 63 14 36 1.646171 1.646193 24
61 92 15 36 1.759272 1.759304 25
62 107 16 36 1.763195 1.763216 24
63 153 19 45 1.003690 1.003756 18
64 144 21 46 0.992127 0.992184 18
65 56 23 45 1.717494 1.720973 24
66 81 25 27 3.238945 3.240829 35
67 57 28 46 1.897661 1.905803 28

Timing

Factor
Cpu 187441.16
System 795.29
Elapsed 189522.48


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