GENERAL INFO

Title: /AsTaW As01Ta04W05O34-0H-iso-204556
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114891
Program: ADF 2019
Author: Buils, Jordi
Formula: AsO34Ta4W5
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: -13
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 1.02
System 0.05
Elapsed 6.92

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.82
System 0.05
Elapsed 5.06

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.81
System 0.06
Elapsed 3.65

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.69
System 0.05
Elapsed 1.79

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -286.7669 eV
Kinetic Energy 350.5817 eV
Coulomb (Steric+OrbInt) Energy 128.5002 eV
XC Energy -389.6578 eV
Solvation -209.0688 eV
Total Bonding Energy -406.4116 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000052104
Orthogonalized Fragments: 0.00037226963979
SCF: 0.00025376766563

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
10.47534810 10.52152802 -43.66159781 46.11692306

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.00960699 -31.24549116 0.33235326 -76.24917593 -24.92855805 131.25878292

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.816940 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.015 41.080 215.895 305.990
Internal Energy (kcal.mol-1): 0.889 0.889 97.971 99.748
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 187.395 193.357
G (kJ.mol-1 // kcal.mol-1) -39174.6 // -9363

QTAIM

Geometry in the CP search

Atom x y z
Ta 0.091256 -3.691368 -0.096387
Ta -2.217464 0.005201 2.920060
Ta 1.108984 1.905099 2.952365
Ta -3.241540 -1.783390 -0.076761
O 4.790949 -2.452056 0.163751
O 1.544733 2.582014 4.608540
O -4.578437 2.931886 0.079015
O 0.808936 -1.395541 0.317892
O -0.006434 -0.005985 -2.028904
O 0.793591 1.409216 0.359335
O -1.617333 0.008549 0.353770
O -3.094628 -1.710013 -1.912618
O 3.339375 0.012831 0.328324
O -2.835041 1.787751 -1.746463
O 1.550150 -0.040993 3.193993
O 2.894418 1.636549 -1.778155
O -0.712790 -1.344362 3.198810
O -0.009610 3.381763 -1.751209
O -1.735349 -3.028227 0.226735
O -1.676164 2.963917 0.371565
O 0.049074 -3.638546 -1.929431
O -0.747431 1.339882 3.206147
O 3.015299 -1.642422 -1.803343
O 2.774355 -2.064783 2.055854
O 4.772260 2.532548 0.043494
O 2.841929 2.085740 2.000351
O -4.223275 0.101755 -0.101542
O 0.481215 -3.439293 2.082183
O 2.088605 3.606924 -0.088310
O -3.250192 -1.364898 2.029811
O -4.710645 -2.905707 0.098877
O -3.220245 1.440948 2.021351
O 2.177765 -3.577941 -0.080547
O 0.468922 3.521246 2.023330
O -0.117933 -5.509246 0.202994
O 1.510254 -2.560980 4.590484
O -0.198125 5.418392 0.104570
O -2.991538 0.008679 4.591968
W 0.067157 3.639250 0.021200
W 3.090577 -1.898876 -0.036128
W -3.248835 1.721567 -0.003406
W 1.105052 -1.913949 2.966420
W 3.080740 1.917913 -0.015047
As -0.013087 0.008953 -0.376538

Total CPs

Type CP Number
3,-3 44
3,-1 59
3,+1 23
3,+3 7

CP type: (3,-3) Atom

CP # x y z rho
1 0.091256 -3.691368 -0.096387 0.3882647E+07
2 -2.217464 0.005201 2.920060 0.3882647E+07
3 1.108984 1.905099 2.952365 0.3882648E+07
4 -3.241540 -1.783390 -0.076761 0.3882647E+07
5 4.790949 -2.452056 0.163751 0.3190725E+03
6 1.544733 2.582014 4.608540 0.3189771E+03
7 -4.578437 2.931886 0.079015 0.3190680E+03
8 0.808936 -1.395541 0.317892 0.3190256E+03
9 -0.006434 -0.005985 -2.028904 0.3191384E+03
10 0.793591 1.409216 0.359335 0.3190104E+03
11 -1.617333 0.008549 0.353770 0.3190164E+03
12 -3.094628 -1.710013 -1.912618 0.3190067E+03
13 3.339375 0.012831 0.328324 0.3188160E+03
14 -2.835041 1.787751 -1.746463 0.3191477E+03
15 1.550150 -0.040993 3.193993 0.3188420E+03
16 2.894418 1.636549 -1.778155 0.3191466E+03
17 -0.712790 -1.344362 3.198810 0.3188390E+03
18 -0.009610 3.381763 -1.751209 0.3191474E+03
19 -1.735349 -3.028227 0.226735 0.3187610E+03
20 -1.676164 2.963917 0.371565 0.3188358E+03
21 0.049074 -3.638546 -1.929431 0.3190060E+03
22 -0.747431 1.339882 3.206147 0.3188216E+03
23 3.015299 -1.642422 -1.803343 0.3191470E+03
24 2.774355 -2.064783 2.055854 0.3189150E+03
25 4.772260 2.532548 0.043494 0.3190686E+03
26 2.841929 2.085740 2.000351 0.3188668E+03
27 -4.223275 0.101755 -0.101542 0.3188764E+03
28 0.481215 -3.439293 2.082183 0.3189550E+03
29 2.088605 3.606924 -0.088310 0.3188640E+03
30 -3.250192 -1.364898 2.029811 0.3188680E+03
31 -4.710645 -2.905707 0.098877 0.3189526E+03
32 -3.220245 1.440948 2.021351 0.3188584E+03
33 2.177765 -3.577941 -0.080547 0.3188668E+03
34 0.468922 3.521246 2.023330 0.3188622E+03
35 -0.117933 -5.509246 0.202994 0.3189566E+03
36 1.510254 -2.560980 4.590484 0.3190677E+03
37 -0.198125 5.418392 0.104570 0.3190679E+03
38 -2.991538 0.008679 4.591968 0.3189742E+03
39 0.067157 3.639250 0.021200 0.4361415E+07
40 3.090577 -1.898876 -0.036128 0.4361415E+07
41 -3.248835 1.721567 -0.003406 0.4361415E+07
42 1.105052 -1.913949 2.966420 0.4361416E+07
43 3.080740 1.917913 -0.015047 0.4361415E+07
44 -0.013087 0.008953 -0.376538 0.4276107E+05

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
45 -3.963870 2.371725 0.041929 0.2070189E+00 0.7711040E+00 0.2297406E+01 0.6474164E+01 0.1855756E-01 0.3365279E+00 -0.4802798E+00 -0.1437519E+00
46 -4.027440 -2.382864 0.018195 0.1785129E+00 0.6773870E+00 0.1704732E+01 0.5757390E+01 0.2233532E-01 0.2753971E+00 -0.3814474E+00 -0.1060503E+00
48 -3.747079 -0.790431 -0.087150 0.8810707E-01 0.3657857E+00 0.4044656E+00 0.3286531E+01 0.1739204E-01 0.1110545E+00 -0.1306626E+00 -0.1960810E-01
49 -2.437974 -2.437735 0.080292 0.1264640E+00 0.5320185E+00 0.9049948E+00 0.4126971E+01 0.2946510E-02 0.1801541E+00 -0.2273036E+00 -0.4714949E-01
50 -2.385735 0.854186 0.165347 0.4812655E-01 0.1800571E+00 0.8587153E-01 0.2436936E+01 0.1496031E-01 0.4829234E-01 -0.5157040E-01 -0.3278061E-02
57 -3.756356 0.850486 -0.052454 0.1632096E+00 0.6217967E+00 0.1400665E+01 0.5401831E+01 0.4211849E-01 0.2435845E+00 -0.3317198E+00 -0.8813531E-01
58 -3.238793 -1.557640 1.030610 0.8535990E-01 0.3567201E+00 0.3736691E+00 0.3196751E+01 0.1026107E-01 0.1069677E+00 -0.1247554E+00 -0.1778771E-01
59 -2.382867 -0.875320 0.120128 0.4001171E-01 0.1609062E+00 0.6515872E-01 0.2004559E+01 0.2190540E-01 0.4025712E-01 -0.4028768E-01 -0.3056341E-04
60 -3.163939 -1.741156 -1.060064 0.1842612E+00 0.7364852E+00 0.1897335E+01 0.5582633E+01 0.4051515E-02 0.2940611E+00 -0.4040009E+00 -0.1099398E+00
62 -2.743331 0.764587 2.434180 0.1332133E+00 0.5344701E+00 0.9645981E+00 0.4479909E+01 0.1747935E-01 0.1888441E+00 -0.2440706E+00 -0.5522655E-01
64 -2.632520 0.007113 3.814326 0.1852032E+00 0.6963241E+00 0.1827350E+01 0.5955012E+01 0.4856259E-02 0.2888298E+00 -0.4035785E+00 -0.1147487E+00
67 -2.411063 2.368211 0.189215 0.1094213E+00 0.4493802E+00 0.6270083E+00 0.3838566E+01 0.2084468E-02 0.1467707E+00 -0.1811963E+00 -0.3442563E-01
68 -1.450620 2.625467 -1.604619 0.5590889E-02 0.2146694E-01 0.6544521E-03 0.5653418E+00 0.6035518E+01 0.4083497E-02 -0.2800259E-02 0.1283239E-02
69 -1.890706 0.003575 1.610179 0.2640423E-01 0.1033274E+00 0.2263164E-01 0.1561421E+01 0.6516634E-01 0.2394363E-01 -0.2205541E-01 0.1888216E-02
76 -1.415204 -0.701048 3.062392 0.1076458E+00 0.4632999E+00 0.6525062E+00 0.3623093E+01 0.1086721E-01 0.1471574E+00 -0.1784899E+00 -0.3133245E-01
77 -0.785385 0.010711 -0.026675 0.1616652E+00 0.3729988E+00 0.8477394E+00 0.8863396E+01 0.2144673E-02 0.1999180E+00 -0.3065863E+00 -0.1066683E+00
80 -1.432919 0.707828 3.066598 0.1187310E+00 0.5069424E+00 0.7970120E+00 0.3898773E+01 0.1730895E-01 0.1668426E+00 -0.2069496E+00 -0.4010701E-01
82 -0.019764 -4.663697 0.065043 0.1799061E+00 0.6818763E+00 0.1730912E+01 0.5794077E+01 0.1962025E-01 0.2782645E+00 -0.3860600E+00 -0.1077955E+00
83 0.123782 1.597270 3.081141 0.1347153E+00 0.5670943E+00 0.1033061E+01 0.4301826E+01 0.1531836E-01 0.1961632E+00 -0.2505529E+00 -0.5438968E-01
84 0.295484 -3.549172 1.044502 0.6926805E-01 0.2921793E+00 0.2398448E+00 0.2755405E+01 0.1824928E-01 0.8224121E-01 -0.9143761E-01 -0.9196398E-02
85 0.139330 -1.599293 3.080339 0.1497441E+00 0.6098625E+00 0.1226717E+01 0.4771237E+01 0.1588512E-01 0.2228853E+00 -0.2933051E+00 -0.7041972E-01
86 0.436272 -2.496479 0.090663 0.4154552E-01 0.1667663E+00 0.7087931E-01 0.2059263E+01 0.1453789E-01 0.4210337E-01 -0.4251517E-01 -0.4117975E-03
87 1.902557 1.632394 0.162110 0.5051938E-01 0.1903577E+00 0.9713540E-01 0.2499229E+01 0.1782690E-01 0.5154910E-01 -0.5550878E-01 -0.3959671E-02
89 1.133239 3.605190 -0.031886 0.1173679E+00 0.4475389E+00 0.6777587E+00 0.4332092E+01 0.3643355E-01 0.1553723E+00 -0.1988599E+00 -0.4348758E-01
90 0.030371 3.497872 -0.932109 0.2101679E+00 0.8395784E+00 0.2497133E+01 0.6097650E+01 0.7389833E-02 0.3532404E+00 -0.4965861E+00 -0.1433458E+00
93 0.284638 3.562240 1.077053 0.1114014E+00 0.4510922E+00 0.6299008E+00 0.3940023E+01 0.2449303E-01 0.1492368E+00 -0.1857005E+00 -0.3646371E-01
95 0.384315 -0.665496 -0.043771 0.1593559E+00 0.3637393E+00 0.8139204E+00 0.8873668E+01 0.3395821E-02 0.1951108E+00 -0.2992868E+00 -0.1041760E+00
96 -0.009878 0.002410 -1.180508 0.2043135E+00 0.5939248E+00 0.1695867E+01 0.8223246E+01 0.2194051E-02 0.3024871E+00 -0.4564929E+00 -0.1540058E+00
97 0.421404 2.478631 0.179715 0.5091225E-01 0.1912512E+00 0.9874952E-01 0.2519878E+01 0.2152487E-01 0.5195560E-01 -0.5609841E-01 -0.4142802E-02
99 0.769418 -2.720603 2.480630 0.1731467E+00 0.6733388E+00 0.1613805E+01 0.5504735E+01 0.2317464E-01 0.2666628E+00 -0.3649909E+00 -0.9832809E-01
100 0.962078 -1.665404 1.605439 0.2348184E-01 0.8218964E-01 0.1284308E-01 0.1614419E+01 0.1171796E+00 0.1922696E-01 -0.1790651E-01 0.1320449E-02
102 0.769039 2.756035 2.449901 0.1323782E+00 0.5349424E+00 0.9562972E+00 0.4429285E+01 0.1702525E-01 0.1878826E+00 -0.2420296E+00 -0.5414698E-01
106 1.323280 -2.262650 3.839879 0.2101234E+00 0.7565511E+00 0.2301826E+01 0.6764445E+01 0.2143358E-02 0.3393272E+00 -0.4895166E+00 -0.1501894E+00
108 1.331659 -0.914073 3.077354 0.1426243E+00 0.5859700E+00 0.1111733E+01 0.4578541E+01 0.1523376E-01 0.2094487E+00 -0.2724048E+00 -0.6295616E-01
109 1.987123 -1.987236 2.467005 0.1574707E+00 0.6094831E+00 0.1309392E+01 0.5191800E+01 0.2422390E-01 0.2334269E+00 -0.3144831E+00 -0.8105616E-01
110 1.914927 -1.612419 0.130139 0.5174896E-01 0.1927935E+00 0.1015435E+00 0.2568563E+01 0.2061806E-01 0.5276567E-01 -0.5733297E-01 -0.4567299E-02
111 2.909634 -1.980563 1.062147 0.9183520E-01 0.3692082E+00 0.4094089E+00 0.3488916E+01 0.3217469E-01 0.1152070E+00 -0.1381120E+00 -0.2290499E-01
112 2.590886 -2.785591 -0.055880 0.1558411E+00 0.5967598E+00 0.1271747E+01 0.5211348E+01 0.3825844E-01 0.2290401E+00 -0.3088902E+00 -0.7985014E-01
113 2.022443 1.996639 2.438399 0.1276736E+00 0.5209283E+00 0.8882019E+00 0.4282236E+01 0.1522126E-01 0.1797688E+00 -0.2293055E+00 -0.4953671E-01
114 0.941285 1.639124 1.629363 0.2510418E-01 0.9797006E-01 0.1985806E-01 0.1513897E+01 0.4596529E-01 0.2250820E-01 -0.2052389E-01 0.1984312E-02
115 2.976470 1.766287 -0.962758 0.2088202E+00 0.8397768E+00 0.2472756E+01 0.6031195E+01 0.4696124E-02 0.3509985E+00 -0.4920528E+00 -0.1410543E+00
116 2.940361 2.001416 1.049184 0.1140935E+00 0.4631367E+00 0.6655925E+00 0.3993361E+01 0.2165577E-01 0.1542508E+00 -0.1927174E+00 -0.3846661E-01
117 3.205129 0.903927 0.161732 0.1357734E+00 0.5571998E+00 0.1007191E+01 0.4435677E+01 0.6746366E-02 0.1958483E+00 -0.2523966E+00 -0.5654829E-01
118 2.540155 2.804816 -0.049743 0.1378388E+00 0.5252810E+00 0.9681192E+00 0.4825113E+01 0.4969586E-01 0.1931527E+00 -0.2549851E+00 -0.6183242E-01
119 3.047506 -1.760727 -0.987079 0.2131950E+00 0.8389186E+00 0.2546037E+01 0.6249639E+01 0.3973822E-02 0.3582755E+00 -0.5068214E+00 -0.1485459E+00
120 3.209639 -0.881217 0.150672 0.1324602E+00 0.5525549E+00 0.9672051E+00 0.4292530E+01 0.1120024E-01 0.1909199E+00 -0.2437011E+00 -0.5278119E-01
121 3.989481 2.249166 0.017581 0.2066026E+00 0.7707913E+00 0.2289260E+01 0.6455093E+01 0.2118013E-01 0.3357789E+00 -0.4788601E+00 -0.1430811E+00
122 4.004352 -2.197052 0.073036 0.2074317E+00 0.7738310E+00 0.2309125E+01 0.6472800E+01 0.1603052E-01 0.3376741E+00 -0.4818904E+00 -0.1442163E+00
123 -3.022345 1.755585 -0.940328 0.2103197E+00 0.8369210E+00 0.2489827E+01 0.6124377E+01 0.3812825E-02 0.3530543E+00 -0.4968784E+00 -0.1438241E+00
124 -3.219886 1.564712 1.065352 0.1116706E+00 0.4523353E+00 0.6331363E+00 0.3945037E+01 0.2174905E-01 0.1497425E+00 -0.1864012E+00 -0.3665870E-01
125 -2.760575 -0.722139 2.437334 0.1464982E+00 0.5895097E+00 0.1176635E+01 0.4758933E+01 0.2083890E-01 0.2151448E+00 -0.2829122E+00 -0.6776741E-01
126 -0.875708 -3.331840 0.070659 0.1289045E+00 0.5451950E+00 0.9449535E+00 0.4157588E+01 0.5496691E-02 0.1853115E+00 -0.2343243E+00 -0.4901277E-01
127 0.375345 0.683049 -0.025518 0.1570232E+00 0.3553520E+00 0.7820805E+00 0.8862593E+01 0.4744081E-02 0.1904479E+00 -0.2920577E+00 -0.1016099E+00
128 1.187306 -3.620812 -0.085573 0.9691294E-01 0.4005446E+00 0.4973107E+00 0.3517752E+01 0.2013694E-01 0.1254665E+00 -0.1507968E+00 -0.2533031E-01
129 1.333870 0.871737 3.074593 0.1165661E+00 0.5002247E+00 0.7733475E+00 0.3831789E+01 0.1476509E-01 0.1632356E+00 -0.2014150E+00 -0.3817942E-01
130 1.342266 2.267902 3.838331 0.1856233E+00 0.6978601E+00 0.1833864E+01 0.5964386E+01 0.2525034E-02 0.2897395E+00 -0.4050139E+00 -0.1152745E+00
131 0.070878 -3.663248 -1.078804 0.1885540E+00 0.7421990E+00 0.1973193E+01 0.5756421E+01 0.2397858E-02 0.3017169E+00 -0.4178841E+00 -0.1161672E+00
132 -0.858528 3.266107 0.200142 0.1546904E+00 0.6344353E+00 0.1329153E+01 0.4841704E+01 0.1813691E-01 0.2337287E+00 -0.3088486E+00 -0.7511989E-01
133 -0.074128 4.595699 0.067217 0.2066130E+00 0.7701136E+00 0.2288154E+01 0.6461319E+01 0.2010031E-01 0.3356835E+00 -0.4788386E+00 -0.1431551E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
47 -0.475969 -0.844098 1.514360 0.4907729E-02 0.1788503E-01 0.2386051E-03 0.5460817E+00 -0.1374265E+01 0.3387785E-02 -0.2304310E-02 0.1083474E-02
51 -0.923426 -1.586309 0.117766 0.7405557E-02 0.2795500E-01 0.6072781E-03 0.6935588E+00 -0.1415455E+01 0.5467018E-02 -0.3945286E-02 0.1521732E-02
52 -2.298749 -0.506439 1.382845 0.2103934E-01 0.7428039E-01 0.7719117E-02 0.1487507E+01 -0.4733845E+01 0.1698392E-01 -0.1539775E-01 0.1586174E-02
53 -2.888655 -0.288107 0.074437 0.2337544E-01 0.8603322E-01 0.8389622E-02 0.1530664E+01 -0.2126809E+01 0.1982587E-01 -0.1814343E-01 0.1682436E-02
55 -3.413341 0.019360 1.241054 0.1133147E-01 0.4788320E-01 0.1423002E-02 0.8226984E+00 -0.1201914E+01 0.9621927E-02 -0.7273053E-02 0.2348874E-02
56 -2.271425 0.499323 1.432684 0.2064157E-01 0.7370260E-01 0.6520257E-02 0.1452229E+01 -0.2453080E+01 0.1674348E-01 -0.1506130E-01 0.1682173E-02
61 -1.224646 -2.175043 1.713151 0.3558986E-02 0.1362183E-01 0.1955463E-03 0.4196830E+00 -0.2163232E+01 0.2508508E-02 -0.1611557E-02 0.8969507E-03
63 -0.496579 0.855411 1.517307 0.5178697E-02 0.1872948E-01 0.2596683E-03 0.5703239E+00 -0.1367301E+01 0.3566659E-02 -0.2450946E-02 0.1115712E-02
66 -1.456056 2.633027 -1.552786 0.5590061E-02 0.2199763E-01 0.6281532E-03 0.5515668E+00 -0.7440847E+01 0.4171821E-02 -0.2844233E-02 0.1327588E-02
70 1.756539 0.018663 0.170110 0.8608838E-02 0.3476371E-01 0.9258523E-03 0.7167944E+00 -0.1400683E+01 0.6832220E-02 -0.4973512E-02 0.1858708E-02
72 1.517142 1.723753 1.465362 0.2049000E-01 0.7262114E-01 0.6166789E-02 0.1455862E+01 -0.2297900E+01 0.1650879E-01 -0.1486229E-01 0.1646496E-02
73 -1.232530 2.140651 1.774013 0.4610599E-02 0.1792596E-01 0.3881450E-03 0.4909753E+00 -0.4392104E+01 0.3354377E-02 -0.2227264E-02 0.1127113E-02
75 1.526820 -1.707971 1.411275 0.2063552E-01 0.7385717E-01 0.7209678E-02 0.1448481E+01 -0.3491592E+01 0.1676706E-01 -0.1506982E-01 0.1697236E-02
78 0.013648 0.000113 3.178626 0.1188655E-01 0.5586788E-01 0.2074477E-02 0.7636195E+00 -0.1248983E+01 0.1108889E-01 -0.8210807E-02 0.2878082E-02
79 -0.913411 1.559045 0.202666 0.8182432E-02 0.3285057E-01 0.8204853E-03 0.6969595E+00 -0.1392920E+01 0.6429076E-02 -0.4645508E-02 0.1783568E-02
81 0.983443 -0.004419 1.511907 0.4902584E-02 0.1790861E-01 0.2371211E-03 0.5444102E+00 -0.1364838E+01 0.3391004E-02 -0.2304854E-02 0.1086150E-02
88 1.365415 2.514466 0.103687 0.2776259E-01 0.1093970E+00 0.1681321E-01 0.1603397E+01 -0.4783998E+01 0.2554145E-01 -0.2373365E-01 0.1807799E-02
91 0.746871 2.184917 1.471176 0.2055464E-01 0.7329317E-01 0.6285731E-02 0.1450105E+01 -0.2312372E+01 0.1664398E-01 -0.1496466E-01 0.1679314E-02
92 1.721510 2.939857 1.264315 0.1198803E-01 0.5322353E-01 0.1720101E-02 0.8129974E+00 -0.1178142E+01 0.1067353E-01 -0.8041177E-02 0.2632353E-02
94 1.721063 -2.953123 1.259464 0.1148197E-01 0.5258855E-01 0.1745217E-02 0.7657419E+00 -0.1216728E+01 0.1044264E-01 -0.7738151E-02 0.2704494E-02
98 0.575216 -2.512370 1.037923 0.2000806E-01 0.7390643E-01 0.7632441E-02 0.1374904E+01 -0.4960529E+01 0.1655167E-01 -0.1462672E-01 0.1924941E-02
104 2.450260 -0.006774 1.756495 0.4639312E-02 0.1841948E-01 0.4049767E-03 0.4827902E+00 -0.3974485E+01 0.3440443E-02 -0.2276018E-02 0.1164425E-02
105 1.181609 -2.629218 0.060537 0.2502777E-01 0.9346684E-01 0.1013108E-01 0.1578795E+01 -0.2210062E+01 0.2172635E-01 -0.2008599E-01 0.1640362E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -3.095611 0.002031 1.096592 0.1091506E-01 0.4527842E-01 0.8010066E-03 0.8173946E+00 -0.5381014E+00 0.9088502E-02 -0.6857397E-02 0.2231105E-02
65 -0.922437 1.575233 1.347951 0.3534337E-02 0.1412530E-01 0.8192724E-04 0.4000634E+00 -0.1559933E+00 0.2589675E-02 -0.1648026E-02 0.9416490E-03
71 0.015287 -0.014029 1.779681 0.3083625E-02 0.1113291E-01 0.4683157E-04 0.4043652E+00 -0.5690291E-01 0.2043058E-02 -0.1302889E-02 0.7401690E-03
74 -0.949702 -1.669321 1.335527 0.2987091E-02 0.1176988E-01 0.6097544E-04 0.3627341E+00 -0.2380862E-01 0.2139536E-02 -0.1336602E-02 0.8029345E-03
101 1.540488 2.648843 1.125887 0.1146749E-01 0.4983518E-01 0.9393256E-03 0.8063516E+00 -0.5970103E+00 0.9980224E-02 -0.7501654E-02 0.2478570E-02
103 1.518995 -2.645521 1.093486 0.1082081E-01 0.4839380E-01 0.8923290E-03 0.7538001E+00 -0.4551903E+00 0.9585603E-02 -0.7072754E-02 0.2512848E-02
107 1.778887 -0.000599 1.342298 0.3501974E-02 0.1413508E-01 0.8234358E-04 0.3937039E+00 -0.1232858E+00 0.2587723E-02 -0.1641677E-02 0.9460469E-03

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 86 1 13 2.440801 2.443075 31
2 126 1 24 1.969937 1.970099 24
3 131 1 26 1.834291 1.834304 23
4 84 1 33 2.227504 2.227715 28
5 128 1 39 2.089649 2.089864 25
6 82 1 41 1.854204 1.854211 24
7 122 2 5 1.799229 1.799246 24
8 97 3 15 2.369619 2.371301 30
9 90 3 23 1.792659 1.792788 24
10 132 3 25 1.902104 1.902514 24
11 89 3 34 2.024670 2.025063 27
12 93 3 40 2.045450 2.045812 27
13 133 3 43 1.800742 1.800760 24
14 69 4 16 2.635529 2.637309 34
15 76 4 22 2.040360 2.040594 26
16 80 4 27 2.006045 2.006232 29
17 125 4 35 1.932936 1.933175 24
18 62 4 38 1.968405 1.968621 24
19 64 4 44 1.842412 1.842417 25
20 110 5 13 2.363168 2.365088 29
21 120 5 18 1.961977 1.962377 26
22 119 5 28 1.787312 1.787362 24
23 111 5 29 2.122241 2.122598 26
24 112 5 39 1.911663 1.912042 25
25 130 6 8 1.841468 1.841470 25
26 114 6 15 2.658792 2.660356 29
27 129 6 20 2.010046 2.010329 25
28 83 6 27 1.957078 1.957287 28
29 113 6 31 1.985462 1.985690 25
30 102 6 40 1.970968 1.971202 27
31 45 7 9 1.799863 1.799886 24
32 50 7 16 2.392447 2.394463 27
33 123 7 19 1.792722 1.792840 23
34 67 7 25 2.038953 2.039219 30
35 57 7 32 1.892869 1.893158 24
36 124 7 38 2.044311 2.044683 25
37 59 10 16 2.456512 2.458603 27
38 60 10 17 1.843187 1.843218 23
39 49 10 24 1.977457 1.977592 25
40 48 10 32 2.125604 2.125837 26
41 58 10 35 2.147756 2.148020 26
42 46 10 37 1.857071 1.857078 23
43 100 11 13 2.714983 2.716825 31
44 108 11 20 1.938521 1.938913 27
45 85 11 22 1.919111 1.919512 26
46 109 11 29 1.907473 1.907923 27
47 99 11 33 1.870220 1.870567 24
48 106 11 42 1.794553 1.794561 26
49 87 12 15 2.372759 2.374457 33
50 117 12 18 1.952980 1.953324 25
51 115 12 21 1.795113 1.795226 24
52 121 12 30 1.800679 1.800698 27
53 116 12 31 2.036424 2.036751 26
54 118 12 34 1.960219 1.960647 25
55 95 13 36 1.769339 1.769368 25
56 96 14 36 1.652448 1.652453 23
57 127 15 36 1.775661 1.775685 23
58 77 16 36 1.762656 1.762681 24
59 68 19 23 3.244065 3.262506 35

Timing

Factor
Cpu 136833.92
System 293.57
Elapsed 137877.33


Report data Creative Commons License
This HTML file Creative Commons License