GENERAL INFO

Title: /AsTaW As01Ta03W06O31-1H-iso-242496
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114738
Program: ADF 2019
Author: Buils, Jordi
Formula: HAsO31Ta3W6
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: -5
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 1.31

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.48
System 0.07
Elapsed 1.83

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.68
System 0.09
Elapsed 3.36

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.67
System 0.09
Elapsed 3.37

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.00
System 0.05
Elapsed 1.39

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -298.8034 eV
Kinetic Energy 330.3462 eV
Coulomb (Steric+OrbInt) Energy -43.6630 eV
XC Energy -323.3004 eV
Solvation -31.3935 eV
Total Bonding Energy -366.8142 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000049498
Orthogonalized Fragments: 0.00037929132199
SCF: 0.00030275309949

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
-22.48313963 -1.54178711 -11.77445489 25.42649137

Quadrupole moment

XX YY ZZ XY XZ YZ
11.69397255 37.17356906 8.44453124 -29.04451153 28.32213446 17.35053898

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.058052 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.957 40.895 195.790 285.642
Internal Energy (kcal.mol-1): 0.889 0.889 100.943 102.721
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 172.509 178.470
G (kJ.mol-1 // kcal.mol-1) -35316.2 // -8440.8

QTAIM

Geometry in the CP search

Atom x y z
Ta 0.400897 -2.390393 2.922503
Ta 2.126580 -2.829414 -0.083572
Ta 2.378393 2.744200 -0.035899
O 3.612992 -3.833199 -0.193805
O 3.542009 4.060747 0.205715
O -3.624359 4.148893 0.039322
O 1.017447 -1.017151 1.008583
O -1.166061 -1.142433 -0.783049
O 0.900201 0.909983 -0.969475
O -0.919478 0.987343 1.036380
O -3.095902 -0.984903 0.889035
O 2.530818 -1.255279 -1.450322
O 4.104494 0.314439 3.606779
O 2.981216 1.276485 1.225027
O 0.213300 3.524716 4.085995
O 1.201806 1.101895 3.159369
O -1.176466 0.945189 -3.036156
O -1.261196 -1.261079 2.849822
O -1.411512 2.803008 -1.131515
O -0.368509 3.460745 -3.819055
O 1.048038 3.136733 1.385574
O 0.999468 -3.637029 -1.213141
O 3.585209 -1.431424 1.489824
O 3.937462 -0.098816 -3.597437
O 3.549912 1.591087 -1.390850
O -3.409016 1.614815 1.268525
O 1.829845 -1.373217 3.635381
O 1.484613 1.256552 -3.407818
O -1.612609 1.450408 3.368914
O -3.873749 -0.225136 3.459122
O -1.476386 3.642778 1.769093
O 1.246056 -3.510097 1.634850
O 1.294147 3.337538 -1.522506
O -0.000882 -3.520420 4.234839
W -0.098160 2.258929 -2.578178
W 0.006656 2.402826 2.774512
W -2.438421 2.936303 0.416938
W -2.539338 0.044874 2.382514
W 2.863264 -0.122295 2.459372
W 2.745602 0.305645 -2.393965
As -0.080256 -0.137478 -0.009312
H -2.389624 -1.087071 0.134666

Total CPs

Type CP Number
3,-3 42
3,+1 20
3,-1 58
3,+3 3

CP type: (3,-3) Atom

CP # x y z rho
1 0.400897 -2.390393 2.922503 0.3882647E+07
2 2.126580 -2.829414 -0.083572 0.3882647E+07
3 2.378393 2.744200 -0.035899 0.3882646E+07
4 3.612992 -3.833199 -0.193805 0.3191072E+03
5 3.542009 4.060747 0.205715 0.3191828E+03
6 -3.624359 4.148893 0.039322 0.3193246E+03
7 1.017447 -1.017151 1.008583 0.3190105E+03
8 -1.166061 -1.142433 -0.783049 0.3192615E+03
9 0.900201 0.909983 -0.969475 0.3190155E+03
10 -0.919478 0.987343 1.036380 0.3189939E+03
11 -3.095902 -0.984903 0.889035 0.3188012E+03
12 2.530818 -1.255279 -1.450322 0.3188445E+03
13 4.104494 0.314439 3.606779 0.3192817E+03
14 2.981216 1.276485 1.225027 0.3188370E+03
15 0.213300 3.524716 4.085995 0.3193246E+03
16 1.201806 1.101895 3.159369 0.3190193E+03
17 -1.176466 0.945189 -3.036156 0.3192977E+03
18 -1.261196 -1.261079 2.849822 0.3188027E+03
19 -1.411512 2.803008 -1.131515 0.3187991E+03
20 -0.368509 3.460745 -3.819055 0.3192866E+03
21 1.048038 3.136733 1.385574 0.3188495E+03
22 0.999468 -3.637029 -1.213141 0.3191361E+03
23 3.585209 -1.431424 1.489824 0.3191895E+03
24 3.937462 -0.098816 -3.597437 0.3193067E+03
25 3.549912 1.591087 -1.390850 0.3190119E+03
26 -3.409016 1.614815 1.268525 0.3189981E+03
27 1.829845 -1.373217 3.635381 0.3189175E+03
28 1.484613 1.256552 -3.407818 0.3189464E+03
29 -1.612609 1.450408 3.368914 0.3189496E+03
30 -3.873749 -0.225136 3.459122 0.3193472E+03
31 -1.476386 3.642778 1.769093 0.3190876E+03
32 1.246056 -3.510097 1.634850 0.3188638E+03
33 1.294147 3.337538 -1.522506 0.3189213E+03
34 -0.000882 -3.520420 4.234839 0.3191734E+03
35 -0.098160 2.258929 -2.578178 0.4361413E+07
36 0.006656 2.402826 2.774512 0.4361415E+07
37 -2.438421 2.936303 0.416938 0.4361416E+07
38 -2.539338 0.044874 2.382514 0.4361414E+07
39 2.863264 -0.122295 2.459372 0.4361415E+07
40 2.745602 0.305645 -2.393965 0.4361416E+07
41 -0.080256 -0.137478 -0.009312 0.4276098E+05
42 -2.389624 -1.087071 0.134666 0.4018877E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
43 -0.613273 1.568902 -0.524629 0.8716552E-02 0.3490665E-01 0.9419369E-03 0.7288076E+00 -0.1408386E+01 0.6877784E-02 -0.5028906E-02 0.1848878E-02
44 0.574271 0.434189 1.783146 0.7276459E-02 0.2852449E-01 0.6138874E-03 0.6600784E+00 -0.1386691E+01 0.5538598E-02 -0.3946074E-02 0.1592524E-02
47 1.664143 0.538045 0.540264 0.7217658E-02 0.2787408E-01 0.5971837E-03 0.6664075E+00 -0.1405754E+01 0.5419658E-02 -0.3870798E-02 0.1548861E-02
50 -2.092674 1.486103 1.037262 0.2750799E-01 0.1066577E+00 0.1609418E-01 0.1619517E+01 -0.5469328E+01 0.2497354E-01 -0.2328265E-01 0.1690895E-02
51 -0.043152 2.892606 -0.001534 0.3880306E-02 0.1524476E-01 0.2113774E-03 0.4331143E+00 -0.1591222E+01 0.2815907E-02 -0.1820624E-02 0.9952833E-03
53 -1.706278 -0.309934 0.636015 0.1353316E-01 0.5449627E-01 0.2338105E-02 0.9718037E+00 -0.1433335E+01 0.1128936E-01 -0.8954662E-02 0.2334703E-02
54 -1.117857 2.273380 1.453511 0.2045925E-01 0.7203748E-01 0.6299279E-02 0.1463987E+01 -0.2511510E+01 0.1640050E-01 -0.1479162E-01 0.1608875E-02
58 -0.552222 -0.661950 1.587226 0.1006150E-01 0.3716750E-01 0.1213624E-02 0.8694033E+00 -0.1567362E+01 0.7540981E-02 -0.5790087E-02 0.1750894E-02
60 -0.032075 -0.044612 2.905506 0.4564338E-02 0.1754675E-01 0.3582254E-03 0.4932261E+00 -0.4011295E+01 0.3285063E-02 -0.2183439E-02 0.1101624E-02
62 -1.007027 1.384875 2.208450 0.3176747E-01 0.1247388E+00 0.2037040E-01 0.1760284E+01 -0.3087231E+01 0.2993879E-01 -0.2869288E-01 0.1245912E-02
63 -0.789117 0.244281 -1.675823 0.7989817E-02 0.2878009E-01 0.9767945E-03 0.7645672E+00 -0.2571228E+01 0.5713528E-02 -0.4232034E-02 0.1481494E-02
65 0.566163 1.737272 0.531050 0.6815492E-02 0.2579370E-01 0.4814814E-03 0.6545279E+00 -0.1345841E+01 0.5002396E-02 -0.3556366E-02 0.1446029E-02
71 1.729823 1.810984 1.884237 0.1171860E-01 0.5526504E-01 0.2125232E-02 0.7538573E+00 -0.1306419E+01 0.1094675E-01 -0.8077249E-02 0.2869505E-02
72 1.462129 -1.132369 2.269309 0.2209911E-01 0.7700100E-01 0.7823451E-02 0.1557428E+01 -0.3240807E+01 0.1783031E-01 -0.1641038E-01 0.1419937E-02
79 1.084041 1.166447 -2.177022 0.3020914E-01 0.1229970E+00 0.2148330E-01 0.1641658E+01 -0.5587478E+01 0.2891279E-01 -0.2707633E-01 0.1836460E-02
81 2.293018 -1.628932 0.907634 0.1879466E-01 0.6605404E-01 0.4070700E-02 0.1386026E+01 -0.1640590E+01 0.1482370E-01 -0.1313389E-01 0.1689812E-02
87 1.404558 -0.698160 -0.602747 0.1111487E-01 0.4254974E-01 0.1658780E-02 0.8965135E+00 -0.1640611E+01 0.8681058E-02 -0.6724680E-02 0.1956378E-02
89 1.264891 -2.278713 1.080521 0.2774580E-01 0.1036791E+00 0.1420181E-01 0.1690119E+01 -0.3131874E+01 0.2458110E-01 -0.2324243E-01 0.1338675E-02
91 1.360051 2.097247 -0.909375 0.2769570E-01 0.1060956E+00 0.1335519E-01 0.1646657E+01 -0.2332257E+01 0.2496189E-01 -0.2339988E-01 0.1562006E-02
93 2.150435 1.483531 -0.965483 0.2056897E-01 0.7234287E-01 0.5478861E-02 0.1470861E+01 -0.1897397E+01 0.1649074E-01 -0.1489576E-01 0.1594977E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
45 -3.080263 3.592451 0.212734 0.2435834E+00 0.8852412E+00 0.3177045E+01 0.7395446E+01 0.6208385E-02 0.4203216E+00 -0.6193329E+00 -0.1990113E+00
46 -2.972699 0.875637 1.792410 0.9359861E-01 0.3583763E+00 0.4124011E+00 0.3710134E+01 0.1256746E-02 0.1151304E+00 -0.1406667E+00 -0.2553631E-01
48 -2.811829 -0.494341 1.572073 0.1623215E+00 0.6210642E+00 0.1402174E+01 0.5359245E+01 0.8164249E-01 0.2421955E+00 -0.3291249E+00 -0.8692944E-01
49 -3.261391 -0.099061 2.964217 0.2447022E+00 0.9181774E+00 0.3287826E+01 0.7184828E+01 0.3632264E-02 0.4279024E+00 -0.6262603E+00 -0.1983580E+00
52 -1.998312 -1.088880 -0.129375 0.7193239E-01 0.1347772E+00 0.2153497E+00 0.6361176E+01 0.1021948E-01 0.5818544E-01 -0.8267658E-01 -0.2449113E-01
56 -1.661193 1.917605 0.716480 0.3378570E-01 0.1274217E+00 0.3545172E-01 0.1909521E+01 0.1316743E+00 0.3137505E-01 -0.3089468E-01 0.4803722E-03
57 -1.851264 -0.649251 2.623311 0.1606514E+00 0.6618427E+00 0.1458949E+01 0.4943097E+01 0.2558167E-01 0.2466218E+00 -0.3277829E+00 -0.8116113E-01
59 -1.694282 0.509810 1.672826 0.6011914E-01 0.2336422E+00 0.1487125E+00 0.2721133E+01 0.1369734E-01 0.6543084E-01 -0.7245114E-01 -0.7020298E-02
61 -1.916362 3.308638 1.145339 0.2041816E+00 0.7605712E+00 0.2246084E+01 0.6414572E+01 0.4897447E-01 0.3300426E+00 -0.4699425E+00 -0.1398998E+00
64 -1.044744 0.037037 -1.819433 0.8225261E-02 0.3029175E-01 0.1563591E-02 0.7624387E+00 0.1144148E+01 0.6010942E-02 -0.4448946E-02 0.1561996E-02
66 -0.776283 3.029193 2.232173 0.7821839E-01 0.3131917E+00 0.2861620E+00 0.3147635E+01 0.1674520E-01 0.9327417E-01 -0.1082504E+00 -0.1497624E-01
67 -0.854680 1.892001 3.068800 0.1346054E+00 0.5165136E+00 0.9248643E+00 0.4716672E+01 0.3046848E-01 0.1875950E+00 -0.2460616E+00 -0.5846658E-01
68 -0.453312 1.662189 1.870257 0.4442259E-01 0.1712735E+00 0.7220888E-01 0.2241796E+01 0.6679623E-01 0.4454393E-01 -0.4626949E-01 -0.1725551E-02
69 -0.475568 -1.788533 2.876687 0.1130977E+00 0.5065571E+00 0.7492152E+00 0.3598111E+01 0.2113864E-01 0.1603699E+00 -0.1941005E+00 -0.3373061E-01
70 -0.609833 -0.624567 -0.383992 0.1988402E+00 0.5363255E+00 0.1484701E+01 0.8703459E+01 0.1429285E-01 0.2838829E+00 -0.4336844E+00 -0.1498015E+00
73 -0.482443 0.403324 0.492780 0.1652694E+00 0.4131713E+00 0.9582874E+00 0.8301129E+01 0.1108453E-01 0.2117697E+00 -0.3202466E+00 -0.1084769E+00
76 0.688571 -1.668932 1.922126 0.4254299E-01 0.1783444E+00 0.7602276E-01 0.2003244E+01 0.5012328E-01 0.4461020E-01 -0.4463431E-01 -0.2410277E-04
77 0.185277 -2.999185 3.628459 0.2196844E+00 0.8244823E+00 0.2604778E+01 0.6684934E+01 0.5118183E-02 0.3670642E+00 -0.5280077E+00 -0.1609436E+00
78 0.394622 1.552346 -1.732838 0.5619106E-01 0.2238845E+00 0.1322101E+00 0.2537276E+01 0.3299894E-01 0.6098312E-01 -0.6599512E-01 -0.5011995E-02
80 0.741152 1.725876 -2.992288 0.1093126E+00 0.4156328E+00 0.5844918E+00 0.4143370E+01 0.2265225E-01 0.1410271E+00 -0.1781461E+00 -0.3711895E-01
82 0.654421 1.704513 2.966554 0.1975704E+00 0.8056551E+00 0.2244083E+01 0.5732364E+01 0.3101686E-01 0.3267053E+00 -0.4519969E+00 -0.1252916E+00
83 0.638914 2.813875 -2.007231 0.1095723E+00 0.4430212E+00 0.6048561E+00 0.3902625E+01 0.1225766E-01 0.1458763E+00 -0.1809972E+00 -0.3512096E-01
84 0.560559 2.784288 2.025796 0.1626147E+00 0.6589789E+00 0.1475197E+01 0.5066110E+01 0.1252054E-01 0.2489323E+00 -0.3331198E+00 -0.8418756E-01
85 0.117538 3.010070 3.483900 0.2435339E+00 0.8895562E+00 0.3190114E+01 0.7357078E+01 0.1759352E-02 0.4209483E+00 -0.6195075E+00 -0.1985592E+00
86 0.447430 -0.558833 0.482005 0.1706913E+00 0.4316195E+00 0.1037949E+01 0.8385543E+01 0.6591373E-02 0.2227434E+00 -0.3375820E+00 -0.1148386E+00
88 0.393019 0.362165 -0.474534 0.1741810E+00 0.4502001E+00 0.1117372E+01 0.8315253E+01 0.1157811E-01 0.2310137E+00 -0.3494774E+00 -0.1184637E+00
90 0.852296 -2.976859 2.227503 0.1566097E+00 0.6149211E+00 0.1326232E+01 0.5099074E+01 0.5037767E-01 0.2331339E+00 -0.3125375E+00 -0.7940359E-01
92 1.602371 1.791229 -0.495500 0.3377436E-01 0.1377253E+00 0.4210757E-01 0.1765678E+01 0.1416108E+00 0.3308665E-01 -0.3174198E-01 0.1344669E-02
94 1.520828 -3.265273 -0.692081 0.2137760E+00 0.7943005E+00 0.2455225E+01 0.6630709E+01 0.1612922E-01 0.3518324E+00 -0.5050897E+00 -0.1532573E+00
95 1.534337 -1.885744 0.450106 0.4727828E-01 0.1957536E+00 0.9688368E-01 0.2176070E+01 0.1165209E-01 0.5037450E-01 -0.5181060E-01 -0.1436098E-02
96 1.164736 -1.842600 3.291447 0.1602939E+00 0.6264762E+00 0.1407006E+01 0.5202798E+01 0.4588405E-01 0.2402222E+00 -0.3238254E+00 -0.8360319E-01
97 1.670248 2.937847 0.719491 0.1216907E+00 0.5277340E+00 0.8650732E+00 0.3902056E+01 0.1775260E-01 0.1737576E+00 -0.2155818E+00 -0.4182414E-01
98 1.794610 3.045315 -0.826540 0.1463274E+00 0.5818584E+00 0.1163049E+01 0.4812145E+01 0.2499679E-01 0.2136425E+00 -0.2818205E+00 -0.6817793E-01
99 1.902077 -0.566994 1.706278 0.3609537E-01 0.1374904E+00 0.4328686E-01 0.1975877E+01 0.5955817E-01 0.3423441E-01 -0.3409621E-01 0.1381951E-03
100 2.299317 -0.783385 3.065576 0.1222715E+00 0.4792746E+00 0.7633175E+00 0.4330824E+01 0.1963521E-01 0.1663647E+00 -0.2129107E+00 -0.4654604E-01
101 2.061632 0.815022 -2.921658 0.1689725E+00 0.6506388E+00 0.1519981E+01 0.5469737E+01 0.6417719E-01 0.2567241E+00 -0.3507885E+00 -0.9406440E-01
102 1.782226 0.594894 -1.653516 0.4582190E-01 0.1826776E+00 0.8020016E-01 0.2213347E+01 0.4369196E-01 0.4729331E-01 -0.4891722E-01 -0.1623907E-02
103 1.989402 0.521283 2.815947 0.7668377E-01 0.3166494E+00 0.2849427E+00 0.3012129E+01 0.2515382E-01 0.9251610E-01 -0.1058699E+00 -0.1335376E-01
104 2.926867 -3.369344 -0.141519 0.2094715E+00 0.7745435E+00 0.2335232E+01 0.6573181E+01 0.2587365E-01 0.3412245E+00 -0.4888132E+00 -0.1475887E+00
105 2.335466 -1.997456 -0.795721 0.8373550E-01 0.3806587E+00 0.4039978E+00 0.2901305E+01 0.2917813E-01 0.1094601E+00 -0.1237555E+00 -0.1429541E-01
106 2.867486 -2.094010 0.736035 0.3147362E-01 0.1224556E+00 0.3624570E-01 0.1765546E+01 0.8342534E-01 0.2941763E-01 -0.2822138E-01 0.1196259E-02
107 3.005161 3.453419 0.093351 0.2225655E+00 0.8172703E+00 0.2636736E+01 0.6891976E+01 0.8716411E-02 0.3709037E+00 -0.5374898E+00 -0.1665861E+00
108 2.626205 -0.528294 -1.883355 0.1823127E+00 0.7507027E+00 0.1882535E+01 0.5380717E+01 0.2584754E-01 0.2934221E+00 -0.3991685E+00 -0.1057464E+00
109 3.244446 -0.829636 1.933195 0.2181505E+00 0.8069683E+00 0.2558803E+01 0.6750722E+01 0.3821068E-01 0.3614789E+00 -0.5212156E+00 -0.1597368E+00
110 3.534941 0.113087 3.079824 0.2387275E+00 0.8663259E+00 0.3043687E+01 0.7307508E+01 0.7129945E-02 0.4081661E+00 -0.5997508E+00 -0.1915847E+00
111 3.389601 0.086785 -3.044728 0.2410110E+00 0.8914002E+00 0.3143778E+01 0.7215534E+01 0.8714727E-02 0.4165637E+00 -0.6102774E+00 -0.1937137E+00
112 2.912341 0.626131 1.798628 0.1677733E+00 0.6930032E+00 0.1605801E+01 0.5074765E+01 0.1128726E-01 0.2620350E+00 -0.3508193E+00 -0.8878424E-01
113 3.169469 0.997503 -1.850168 0.1966597E+00 0.7326556E+00 0.2068907E+01 0.6255168E+01 0.4037015E-01 0.3130627E+00 -0.4429616E+00 -0.1298988E+00
114 -2.945464 2.220796 0.876182 0.1822175E+00 0.6983987E+00 0.1787707E+01 0.5778654E+01 0.5421906E-01 0.2845583E+00 -0.3945169E+00 -0.1099586E+00
115 -1.885030 2.856848 -0.408670 0.1677551E+00 0.7201031E+00 0.1633195E+01 0.4882903E+01 0.3907547E-01 0.2665252E+00 -0.3530247E+00 -0.8649947E-01
116 -2.035237 0.794921 2.888196 0.1402696E+00 0.5548492E+00 0.1039731E+01 0.4703026E+01 0.4193046E-01 0.2012028E+00 -0.2636933E+00 -0.6249049E-01
117 -0.784727 2.539556 -1.808151 0.1099165E+00 0.4628693E+00 0.6580579E+00 0.3754851E+01 0.2837470E-01 0.1495618E+00 -0.1834062E+00 -0.3384444E-01
118 -0.678198 1.547043 -2.821253 0.2296156E+00 0.9008089E+00 0.2965918E+01 0.6586422E+01 0.2431723E-01 0.3973476E+00 -0.5694930E+00 -0.1721454E+00
119 -0.242862 2.907951 -3.249141 0.2367820E+00 0.8840853E+00 0.3059397E+01 0.7063722E+01 0.2652409E-01 0.4075531E+00 -0.5940848E+00 -0.1865318E+00
120 1.658946 -3.169954 0.826624 0.1076127E+00 0.4380583E+00 0.6155170E+00 0.3829900E+01 0.1447560E-01 0.1429147E+00 -0.1763148E+00 -0.3340012E-01
121 2.688942 1.964164 0.631918 0.1100409E+00 0.4857399E+00 0.7039689E+00 0.3584811E+01 0.4028167E-01 0.1535102E+00 -0.1855855E+00 -0.3207524E-01
122 -2.545869 -1.061810 0.304731 0.2780484E+00 -0.1263211E+01 0.4142624E+01 -0.6461570E+01 0.2414587E-02 0.1295617E+00 -0.5749261E+00 -0.4453644E+00
123 2.974502 2.126631 -0.750987 0.8559113E-01 0.3655028E+00 0.3932962E+00 0.3134034E+01 0.2589623E-01 0.1086462E+00 -0.1259168E+00 -0.1727053E-01

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -0.002984 2.460569 0.006663 0.3689645E-02 0.1477000E-01 0.1076299E-03 0.4110303E+00 -0.3700377E+00 0.2714621E-02 -0.1736743E-02 0.9778783E-03
74 0.049914 -0.061269 2.442448 0.4258606E-02 0.1681084E-01 0.1465790E-03 0.4586376E+00 -0.5894849E-01 0.3123060E-02 -0.2043410E-02 0.1079650E-02
75 1.081960 1.092339 1.149642 0.4198346E-02 0.1603030E-01 0.9979191E-04 0.4696798E+00 -0.3995360E+00 0.2985430E-02 -0.1963284E-02 0.1022146E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 76 1 13 2.434957 2.437084 27
2 69 1 24 2.010767 2.010960 26
3 96 1 33 1.893339 1.893586 27
4 90 1 39 1.904227 1.904537 25
5 77 1 41 1.777812 1.777823 25
6 104 2 5 1.796985 1.797010 25
7 78 3 15 2.324715 2.326123 27
8 118 3 23 1.760228 1.760339 22
9 117 3 25 2.028238 2.028397 25
10 119 3 26 1.748493 1.748518 22
11 80 3 34 2.048959 2.049702 26
12 83 3 40 2.053377 2.053903 25
13 68 4 16 2.425369 2.426790 27
14 85 4 21 1.738197 1.738206 23
15 82 4 22 1.808015 1.808472 23
16 84 4 27 1.884740 1.884992 25
17 67 4 35 1.970389 1.971053 25
18 66 4 38 2.178936 2.180012 29
19 95 5 13 2.388991 2.390988 28
20 105 5 18 2.123515 2.123655 26
21 94 5 28 1.788449 1.788481 26
22 106 5 29 2.560772 2.561303 29
23 120 5 39 2.047346 2.047803 24
24 107 6 8 1.773605 1.773613 25
25 92 6 15 2.533963 2.535737 29
26 121 6 20 2.026700 2.026870 25
27 97 6 27 1.986079 1.986413 24
28 123 6 31 2.130263 2.130959 25
29 98 6 40 1.933298 1.933710 25
30 45 7 9 1.737647 1.737652 21
31 56 7 16 2.547418 2.549060 31
32 115 7 25 1.862798 1.862955 22
33 114 7 32 1.847589 1.848019 22
34 61 7 38 1.803590 1.803830 27
35 59 10 16 2.307438 2.308567 28
36 48 10 17 1.897547 1.898743 26
37 57 10 24 1.886144 1.886310 26
38 46 10 32 2.112351 2.113133 28
39 116 10 35 1.951241 1.951951 25
40 49 10 37 1.735696 1.735718 24
41 99 11 13 2.512488 2.513884 29
42 110 11 19 1.745833 1.745861 26
43 112 11 20 1.869253 1.869531 23
44 103 11 22 2.179238 2.179620 26
45 109 11 29 1.781866 1.781990 24
46 100 11 33 2.003935 2.004680 26
47 102 12 15 2.408299 2.410063 28
48 108 12 18 1.836594 1.836686 23
49 111 12 30 1.741397 1.741404 22
50 113 12 31 1.818108 1.818357 24
51 101 12 34 1.876757 1.877301 25
52 86 13 36 1.736343 1.736379 23
53 64 14 23 3.071606 3.107861 33
54 70 14 36 1.669604 1.669640 23
55 52 14 42 1.530481 1.534119 24
56 88 15 36 1.726379 1.726454 24
57 73 16 36 1.750139 1.750190 24
58 122 17 42 1.038431 1.038532 19

Timing

Factor
Cpu 167465.32
System 610.49
Elapsed 169092.64


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