GENERAL INFO

Title: /Nb Nb10O28-2H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115304
Program: ADF 2019
Author: Buils, Jordi
Formula: H2Nb10O28
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: -4
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 0.34
System 0.02
Elapsed 0.38

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.75
System 0.02
Elapsed 0.80

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.41
System 0.04
Elapsed 0.48

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -236.0472 eV
Kinetic Energy 334.0673 eV
Coulomb (Steric+OrbInt) Energy -162.8896 eV
XC Energy -271.0575 eV
Solvation -20.5551 eV
Total Bonding Energy -356.4821 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000052517
Orthogonalized Fragments: 0.00032686245510
SCF: 0.00012281771761

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
-78.59414780 -92.98029759 -177.25664046 215.04021111

Quadrupole moment

XX YY ZZ XY XZ YZ
557.53265832 -444.31031315 -764.87911345 335.36240056 -887.71332606 -892.89505888

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.131903 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 47.539 39.200 164.957 251.696
Internal Energy (kcal.mol-1): 0.889 0.889 99.615 101.393
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 164.311 170.273
G (kJ.mol-1 // kcal.mol-1) -34282.6 // -8193.7

QTAIM

Geometry in the CP search

Atom x y z
O 5.136355 7.317682 10.907027
O 3.940665 4.845296 6.060305
O 8.595824 4.763161 8.105398
O 6.454813 5.895940 6.420431
O 5.369017 8.378205 7.107996
O 4.754450 7.329366 4.379877
O 7.515757 1.771383 9.887430
O 3.695703 3.746220 9.880545
O 1.878543 5.013446 8.170072
O 5.380045 2.370439 11.802137
O 7.096510 7.133091 8.954731
O 6.162503 9.916659 9.546675
O 2.412262 6.152079 10.399369
O 4.712065 1.071742 9.303184
O 3.046680 2.364256 7.543291
O -0.416406 4.918587 10.346997
O 1.085132 2.550039 9.495544
O 2.811713 1.304302 11.342168
O 2.016696 -0.233392 8.903836
O 0.665248 7.910948 8.560535
O 4.487147 5.934773 8.571623
O 5.768141 3.530142 8.050701
O 3.469110 8.609887 9.147040
O 4.241433 4.836760 12.389925
O 1.725289 3.786285 12.030451
O 3.427215 2.353819 14.069130
O 6.300401 4.669707 10.281279
O 2.802870 7.310313 6.648944
Nb 4.671740 6.845085 6.074323
Nb 3.872807 4.021444 7.729506
Nb 5.883101 2.440077 9.935948
Nb 5.500187 8.350428 9.075822
Nb 2.297546 7.241362 8.514355
Nb 4.308388 5.661330 10.720574
Nb 1.241896 4.319599 10.262526
Nb 2.680825 1.332228 9.374379
Nb 6.938031 5.363663 8.189037
Nb 3.510784 2.837834 12.374679
H 1.234996 4.819313 7.455970
H 6.939014 4.864600 10.999406

Total CPs

Type CP Number
3,-3 40
3,+1 31
3,-1 64
3,+3 6

CP type: (3,-3) Atom

CP # x y z rho
1 5.136355 7.317682 10.907027 0.3191099E+03
2 3.940665 4.845296 6.060305 0.3191075E+03
3 8.595824 4.763161 8.105398 0.3193303E+03
4 6.454813 5.895940 6.420431 0.3190310E+03
5 5.369017 8.378205 7.107996 0.3190153E+03
6 4.754450 7.329366 4.379877 0.3193202E+03
7 7.515757 1.771383 9.887430 0.3193309E+03
8 3.695703 3.746220 9.880545 0.3188659E+03
9 1.878543 5.013446 8.170072 0.3185462E+03
10 5.380045 2.370439 11.802137 0.3190140E+03
11 7.096510 7.133091 8.954731 0.3190126E+03
12 6.162503 9.916659 9.546675 0.3193196E+03
13 2.412262 6.152079 10.399369 0.3188998E+03
14 4.712065 1.071742 9.303184 0.3190311E+03
15 3.046680 2.364256 7.543291 0.3191100E+03
16 -0.416406 4.918587 10.346997 0.3193302E+03
17 1.085132 2.550039 9.495544 0.3190122E+03
18 2.811713 1.304302 11.342168 0.3190155E+03
19 2.016696 -0.233392 8.903836 0.3193194E+03
20 0.665248 7.910948 8.560535 0.3193311E+03
21 4.487147 5.934773 8.571623 0.3188659E+03
22 5.768141 3.530142 8.050701 0.3189003E+03
23 3.469110 8.609887 9.147040 0.3190309E+03
24 4.241433 4.836760 12.389925 0.3191070E+03
25 1.725289 3.786285 12.030451 0.3190316E+03
26 3.427215 2.353819 14.069130 0.3193202E+03
27 6.300401 4.669707 10.281279 0.3185466E+03
28 2.802870 7.310313 6.648944 0.3190136E+03
29 4.671740 6.845085 6.074323 0.1107179E+06
30 3.872807 4.021444 7.729506 0.1107179E+06
31 5.883101 2.440077 9.935948 0.1107178E+06
32 5.500187 8.350428 9.075822 0.1107179E+06
33 2.297546 7.241362 8.514355 0.1107178E+06
34 4.308388 5.661330 10.720574 0.1107179E+06
35 1.241896 4.319599 10.262526 0.1107178E+06
36 2.680825 1.332228 9.374379 0.1107179E+06
37 6.938031 5.363663 8.189037 0.1107178E+06
38 3.510784 2.837834 12.374679 0.1107179E+06
39 1.234996 4.819313 7.455970 0.4625703E+00
40 6.939014 4.864600 10.999406 0.4627067E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
41 2.516702 2.956462 9.690848 0.1838695E-01 0.5898097E-01 0.4139218E-02 0.1496526E+01 -0.2506132E+01 0.1350793E-01 -0.1227063E-01 0.1237309E-02
42 2.090838 2.673294 10.836956 0.1116546E-01 0.4024660E-01 0.1018940E-02 0.9550185E+00 -0.1213636E+01 0.8309277E-02 -0.6556904E-02 0.1752373E-02
44 2.717765 4.734746 10.182521 0.2214336E-01 0.7237684E-01 0.4986975E-02 0.1662466E+01 -0.1675537E+01 0.1707631E-01 -0.1605840E-01 0.1017903E-02
45 2.875015 3.634348 11.061388 0.1820941E-01 0.5744910E-01 0.3782958E-02 0.1511783E+01 -0.2302048E+01 0.1319362E-01 -0.1202497E-01 0.1168650E-02
48 3.962605 7.854527 7.737733 0.1118268E-01 0.4021654E-01 0.1019245E-02 0.9581894E+00 -0.1215245E+01 0.8308383E-02 -0.6562633E-02 0.1745751E-02
49 4.931399 6.977557 9.439492 0.2024584E-01 0.6871242E-01 0.4204685E-02 0.1508241E+01 -0.1586230E+01 0.1577019E-01 -0.1436228E-01 0.1407914E-02
50 2.130256 5.833644 9.134211 0.2664522E-01 0.1038024E+00 0.1397893E-01 0.1577992E+01 -0.3118629E+01 0.2412536E-01 -0.2230014E-01 0.1825224E-02
54 5.463400 4.946217 8.268578 0.2221075E-01 0.7265657E-01 0.5028664E-02 0.1664474E+01 -0.1676429E+01 0.1714838E-01 -0.1613263E-01 0.1015758E-02
55 3.287840 6.318223 9.234748 0.2215889E-01 0.7248105E-01 0.4978385E-02 0.1662016E+01 -0.1667737E+01 0.1709954E-01 -0.1607881E-01 0.1020726E-02
57 3.262384 2.548246 10.589893 0.1670152E-01 0.5104789E-01 0.3373319E-02 0.1473088E+01 -0.3517372E+01 0.1164123E-01 -0.1052049E-01 0.1120740E-02
58 4.893656 3.363966 9.215088 0.2218487E-01 0.7257253E-01 0.4997698E-02 0.1663166E+01 -0.1669910E+01 0.1712460E-01 -0.1610606E-01 0.1018536E-02
60 3.251020 2.705050 9.010587 0.2023663E-01 0.6863718E-01 0.4197418E-02 0.1508750E+01 -0.1586867E+01 0.1575438E-01 -0.1434946E-01 0.1404918E-02
62 4.349227 3.050797 10.948796 0.1840466E-01 0.5874508E-01 0.4130842E-02 0.1504948E+01 -0.2539164E+01 0.1347453E-01 -0.1226278E-01 0.1211746E-02
71 4.918487 7.131436 7.857454 0.1665112E-01 0.5088106E-01 0.3349813E-02 0.1470493E+01 -0.3516509E+01 0.1159769E-01 -0.1047511E-01 0.1122579E-02
75 4.212719 7.323984 8.854945 0.1810938E-01 0.5712256E-01 0.3718726E-02 0.1506532E+01 -0.2276595E+01 0.1310613E-01 -0.1193163E-01 0.1174507E-02
76 6.090068 7.009508 7.613679 0.1116926E-01 0.4024554E-01 0.1019287E-02 0.9555850E+00 -0.1213988E+01 0.8310009E-02 -0.6558632E-02 0.1751377E-02
78 5.663960 6.727840 8.760588 0.1839928E-01 0.5904685E-01 0.4134542E-02 0.1496527E+01 -0.2482257E+01 0.1352303E-01 -0.1228434E-01 0.1238687E-02
81 3.044892 5.818515 8.357885 0.1786962E-01 0.6309820E-01 0.3983137E-02 0.1333896E+01 -0.1807745E+01 0.1402330E-01 -0.1227205E-01 0.1751249E-02
82 3.835922 6.629552 7.500851 0.1834560E-01 0.5859613E-01 0.4102730E-02 0.1500712E+01 -0.2530539E+01 0.1343002E-01 -0.1221100E-01 0.1219014E-02
84 5.302508 6.050108 7.387456 0.1819771E-01 0.5749447E-01 0.3770182E-02 0.1508974E+01 -0.2276940E+01 0.1319731E-01 -0.1202101E-01 0.1176303E-02
85 5.679142 5.364048 9.197876 0.1794278E-01 0.6330658E-01 0.4005840E-02 0.1338589E+01 -0.1804741E+01 0.1408199E-01 -0.1233734E-01 0.1744653E-02
94 4.218573 1.828463 10.712415 0.1118287E-01 0.4015720E-01 0.1014947E-02 0.9596325E+00 -0.1214181E+01 0.8298539E-02 -0.6557779E-02 0.1740760E-02
98 4.370135 5.804796 7.156013 0.2030428E-01 0.6889721E-01 0.4246013E-02 0.1511440E+01 -0.1592493E+01 0.1582179E-01 -0.1441927E-01 0.1402517E-02
107 5.137128 3.861551 10.093145 0.1793619E-01 0.6337856E-01 0.4013564E-02 0.1336251E+01 -0.1804224E+01 0.1409183E-01 -0.1233902E-01 0.1752811E-02
108 2.503196 4.318227 9.252870 0.1784829E-01 0.6286098E-01 0.3956017E-02 0.1336267E+01 -0.1809083E+01 0.1397679E-01 -0.1223833E-01 0.1738456E-02
109 3.967983 2.357020 9.596248 0.1813136E-01 0.5721040E-01 0.3724194E-02 0.1507262E+01 -0.2267350E+01 0.1312803E-01 -0.1195346E-01 0.1174571E-02
117 3.813044 3.879133 11.294849 0.2039232E-01 0.6921038E-01 0.4290001E-02 0.1515490E+01 -0.1594064E+01 0.1590538E-01 -0.1450817E-01 0.1397214E-02
119 4.090711 4.839187 9.223503 0.2842714E-01 0.9685232E-01 0.1362408E-01 0.1883902E+01 -0.5890758E+01 0.2374457E-01 -0.2327605E-01 0.4685131E-03
121 6.049527 3.849013 9.316735 0.2656783E-01 0.1034674E+00 0.1388545E-01 0.1575444E+01 -0.3118845E+01 0.2403653E-01 -0.2220621E-01 0.1830320E-02
124 1.967257 5.382348 9.403642 0.2664481E-01 0.1037812E+00 0.1397056E-01 0.1578273E+01 -0.3116407E+01 0.2412167E-01 -0.2229803E-01 0.1823641E-02
128 6.211920 4.299484 9.047998 0.2657531E-01 0.1035166E+00 0.1391732E-01 0.1575435E+01 -0.3137766E+01 0.2404791E-01 -0.2221668E-01 0.1831229E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
43 2.580642 3.337190 12.178876 0.1027609E+00 0.4115922E+00 0.5330451E+00 0.3774498E+01 0.4487261E-01 0.1333301E+00 -0.1637622E+00 -0.3043206E-01
46 1.509990 4.036598 11.190314 0.1463575E+00 0.5727812E+00 0.1125121E+01 0.4890081E+01 0.2871910E-01 0.2121696E+00 -0.2811440E+00 -0.6897435E-01
51 7.819397 5.044733 8.144575 0.2129995E+00 0.7631719E+00 0.2329492E+01 0.6859435E+01 0.4691140E-02 0.3453173E+00 -0.4998417E+00 -0.1545244E+00
52 2.066495 6.100337 8.320551 0.5726578E-01 0.2360818E+00 0.1535031E+00 0.2483377E+01 0.5688154E-01 0.6377530E-01 -0.6853015E-01 -0.4754851E-02
53 2.364398 6.670313 9.488246 0.7565787E-01 0.3026857E+00 0.2685319E+00 0.3081140E+01 0.4548585E-01 0.8930666E-01 -0.1029419E+00 -0.1363524E-01
56 1.429869 7.597488 8.538662 0.2131570E+00 0.7632555E+00 0.2332334E+01 0.6867140E+01 0.4700201E-02 0.3456002E+00 -0.5003865E+00 -0.1547863E+00
59 3.466336 2.580282 13.275608 0.2138917E+00 0.7480495E+00 0.2311773E+01 0.7047027E+01 0.7212786E-03 0.3443218E+00 -0.5016312E+00 -0.1573094E+00
61 3.204582 2.571727 9.633630 0.2636753E-01 0.1009078E+00 0.2070754E-01 0.1595159E+01 0.1849757E-01 0.2352480E-01 -0.2182265E-01 0.1702151E-02
63 4.488257 2.598810 12.059248 0.1135621E+00 0.4544027E+00 0.6644491E+00 0.4038575E+01 0.2758475E-01 0.1521979E+00 -0.1907952E+00 -0.3859725E-01
64 3.433897 3.145240 7.645119 0.1658746E+00 0.6509048E+00 0.1467705E+01 0.5301462E+01 0.5003078E-01 0.2522652E+00 -0.3418043E+00 -0.8953905E-01
65 3.604189 3.306009 11.093148 0.2671110E-01 0.1023647E+00 0.2142437E-01 0.1606753E+01 0.1932145E-01 0.2391390E-01 -0.2223663E-01 0.1677275E-02
66 3.891227 3.879866 12.372149 0.8475973E-01 0.3400917E+00 0.3502301E+00 0.3313852E+01 0.7185035E-01 0.1036408E+00 -0.1222588E+00 -0.1861793E-01
67 3.775836 3.882344 8.849329 0.7947464E-01 0.3109431E+00 0.2876795E+00 0.3255716E+01 0.1560274E-01 0.9400478E-01 -0.1102738E+00 -0.1626901E-01
68 4.748276 6.537081 10.805103 0.1658406E+00 0.6507433E+00 0.1466975E+01 0.5300963E+01 0.5001286E-01 0.2521892E+00 -0.3416925E+00 -0.8950332E-01
69 4.715731 7.102783 5.173393 0.2138868E+00 0.7476640E+00 0.2310648E+01 0.7050391E+01 0.7478674E-03 0.3442491E+00 -0.5015823E+00 -0.1573331E+00
70 5.036007 7.642650 6.630562 0.1236511E+00 0.4904847E+00 0.7932612E+00 0.4311727E+01 0.1091498E-01 0.1698656E+00 -0.2171101E+00 -0.4724445E-01
72 4.977385 7.110075 8.817609 0.2634260E-01 0.1008149E+00 0.2066047E-01 0.1594114E+01 0.1865541E-01 0.2349876E-01 -0.2179378E-01 0.1704975E-02
73 5.307041 7.804075 10.024576 0.8366325E-01 0.3355369E+00 0.3400275E+00 0.3286731E+01 0.7270312E-01 0.1018736E+00 -0.1198630E+00 -0.1798940E-01
77 6.327507 7.699184 9.008544 0.1132802E+00 0.4526337E+00 0.6597789E+00 0.4037594E+01 0.2762789E-01 0.1515869E+00 -0.1900154E+00 -0.3842849E-01
80 2.839322 4.525409 7.940987 0.6112606E-01 0.2447874E+00 0.1726760E+00 0.2670145E+01 0.5754127E-01 0.6803197E-01 -0.7486710E-01 -0.6835126E-02
83 4.434727 8.470606 9.108697 0.1032517E+00 0.4135576E+00 0.5387070E+00 0.3786512E+01 0.4493556E-01 0.1341738E+00 -0.1649582E+00 -0.3078440E-01
86 5.255071 1.727940 9.602294 0.1462877E+00 0.5727401E+00 0.1124373E+01 0.4886545E+01 0.2880880E-01 0.2120700E+00 -0.2809550E+00 -0.6888499E-01
87 6.113179 3.581903 10.130372 0.5705247E-01 0.2351949E+00 0.1522083E+00 0.2477286E+01 0.5703764E-01 0.6347601E-01 -0.6815331E-01 -0.4677298E-02
88 5.606734 2.412578 10.915702 0.1374790E+00 0.5384234E+00 0.9837031E+00 0.4686871E+01 0.1847665E-01 0.1948840E+00 -0.2551621E+00 -0.6027810E-01
89 7.006573 6.295484 8.594652 0.1373131E+00 0.5378236E+00 0.9811826E+00 0.4682666E+01 0.1899789E-01 0.1945726E+00 -0.2546893E+00 -0.6011671E-01
90 6.630350 5.014554 9.274520 0.5699497E-01 0.2352016E+00 0.1520469E+00 0.2473054E+01 0.5675925E-01 0.6343637E-01 -0.6807234E-01 -0.4635965E-02
91 2.875003 1.878198 8.425673 0.8367966E-01 0.3356583E+00 0.3402469E+00 0.3286616E+01 0.7276439E-01 0.1019089E+00 -0.1199032E+00 -0.1799431E-01
92 1.853834 1.983738 9.441697 0.1133326E+00 0.4528561E+00 0.6604901E+00 0.4038725E+01 0.2734044E-01 0.1516827E+00 -0.1901515E+00 -0.3846872E-01
93 3.746357 1.211499 9.341544 0.1031762E+00 0.4132863E+00 0.5378880E+00 0.3784380E+01 0.4511496E-01 0.1340491E+00 -0.1647766E+00 -0.3072749E-01
95 5.340696 5.157366 10.509478 0.6149879E-01 0.2461901E+00 0.1750027E+00 0.2681967E+01 0.5735288E-01 0.6854309E-01 -0.7553866E-01 -0.6995567E-02
96 3.314887 5.912589 10.542614 0.1233070E+00 0.4705957E+00 0.7610209E+00 0.4473128E+01 0.3567364E-02 0.1661424E+00 -0.2146359E+00 -0.4849348E-01
97 5.674176 5.654657 8.380776 0.3478874E-01 0.1330361E+00 0.4117764E-01 0.1920326E+01 0.4202098E-01 0.3281737E-01 -0.3237573E-01 0.4416492E-03
99 3.426603 6.571473 8.549772 0.3444106E-01 0.1314179E+00 0.4008686E-01 0.1911699E+01 0.4352814E-01 0.3237096E-01 -0.3188745E-01 0.4835114E-03
100 3.694462 7.082955 6.390830 0.1136209E+00 0.4547011E+00 0.6653583E+00 0.4039409E+01 0.2778239E-01 0.1523137E+00 -0.1909521E+00 -0.3863839E-01
101 6.670025 5.646124 7.260912 0.1462290E+00 0.5724593E+00 0.1123349E+01 0.4885675E+01 0.2847238E-01 0.2119453E+00 -0.2807758E+00 -0.6883048E-01
102 6.106277 4.083857 9.181262 0.2690176E-01 0.1089573E+00 0.1920973E-01 0.1527536E+01 0.3916625E+01 0.2509438E-01 -0.2294945E-01 0.2144932E-02
103 2.507086 4.027595 10.071168 0.3456293E-01 0.1320024E+00 0.4047243E-01 0.1914471E+01 0.4237502E-01 0.3253019E-01 -0.3205977E-01 0.4704188E-03
104 4.578540 6.375840 7.357302 0.2650827E-01 0.1015196E+00 0.2100705E-01 0.1599677E+01 0.1884609E-01 0.2368653E-01 -0.2199318E-01 0.1693359E-02
105 5.816115 3.011515 8.961968 0.7554638E-01 0.3022343E+00 0.2676511E+00 0.3078167E+01 0.4516897E-01 0.8913604E-01 -0.1027135E+00 -0.1357746E-01
106 4.755043 3.109744 9.901635 0.3459922E-01 0.1320868E+00 0.4055326E-01 0.1916597E+01 0.4314800E-01 0.3256269E-01 -0.3210368E-01 0.4590174E-03
110 6.750969 2.084442 9.910390 0.2131224E+00 0.7633723E+00 0.2332076E+01 0.6864231E+01 0.4729734E-02 0.3455606E+00 -0.5002780E+00 -0.1547175E+00
112 5.600688 6.345364 6.271098 0.1031111E+00 0.4131188E+00 0.5372696E+00 0.3781936E+01 0.4486348E-01 0.1339527E+00 -0.1646256E+00 -0.3067296E-01
113 2.575139 7.268504 7.535015 0.1375199E+00 0.5387453E+00 0.9847000E+00 0.4686394E+01 0.1845749E-01 0.1949897E+00 -0.2552932E+00 -0.6030341E-01
114 2.925858 7.953559 8.847977 0.1461322E+00 0.5722288E+00 0.1121866E+01 0.4882249E+01 0.2866084E-01 0.2117783E+00 -0.2804994E+00 -0.6872108E-01
115 3.911016 4.469369 6.853759 0.1651758E+00 0.6484567E+00 0.1454928E+01 0.5284161E+01 0.4916463E-01 0.2508490E+00 -0.3395839E+00 -0.8873486E-01
118 4.186657 5.018297 8.169759 0.7890574E-01 0.3089902E+00 0.2833586E+00 0.3237299E+01 0.1579502E-01 0.9317726E-01 -0.1091070E+00 -0.1592972E-01
120 3.995331 4.663597 10.281398 0.7886671E-01 0.3086882E+00 0.2828921E+00 0.3237795E+01 0.1577754E-01 0.9309258E-01 -0.1090131E+00 -0.1592053E-01
122 1.549211 4.668854 9.177074 0.5704115E-01 0.2352632E+00 0.1522075E+00 0.2475747E+01 0.5652880E-01 0.6347937E-01 -0.6814295E-01 -0.4663577E-02
123 1.856892 5.265566 10.328690 0.7591277E-01 0.3038620E+00 0.2707195E+00 0.3086466E+01 0.4552063E-01 0.8972116E-01 -0.1034768E+00 -0.1375566E-01
125 4.865921 3.769871 7.907477 0.1235060E+00 0.4711003E+00 0.7634692E+00 0.4480363E+01 0.3492163E-02 0.1664626E+00 -0.2151500E+00 -0.4868749E-01
126 2.073637 5.599361 9.269410 0.2697951E-01 0.1092935E+00 0.1934288E-01 0.1530179E+01 0.3894868E+01 0.2518387E-01 -0.2304435E-01 0.2139518E-02
129 0.360252 4.637707 10.307446 0.2130007E+00 0.7629463E+00 0.2329034E+01 0.6861527E+01 0.4676053E-02 0.3452818E+00 -0.4998269E+00 -0.1545452E+00
130 5.852429 9.183255 9.325981 0.2137540E+00 0.7470270E+00 0.2306943E+01 0.7049106E+01 0.7424808E-03 0.3439158E+00 -0.5010749E+00 -0.1571591E+00
131 3.145597 2.040062 11.819034 0.1235580E+00 0.4900700E+00 0.7918438E+00 0.4309960E+01 0.1086197E-01 0.1696859E+00 -0.2168544E+00 -0.4716843E-01
132 1.174265 3.387747 9.856244 0.1371531E+00 0.5370816E+00 0.9784578E+00 0.4680035E+01 0.1886338E-01 0.1942453E+00 -0.2542202E+00 -0.5997490E-01
133 4.291101 5.802668 6.077512 0.8456204E-01 0.3392434E+00 0.3483320E+00 0.3309234E+01 0.7215583E-01 0.1033171E+00 -0.1218233E+00 -0.1850621E-01
134 4.406136 5.799493 9.601712 0.7986115E-01 0.3125797E+00 0.2910679E+00 0.3264964E+01 0.1566265E-01 0.9462000E-01 -0.1110951E+00 -0.1647508E-01
135 6.323271 4.417184 8.122104 0.7579248E-01 0.3033457E+00 0.2697260E+00 0.3083559E+01 0.4532978E-01 0.8953195E-01 -0.1032275E+00 -0.1369554E-01
136 6.795128 4.821154 10.838362 0.3340093E+00 -0.1754121E+01 0.6422482E+01 -0.6316617E+01 0.5236537E-03 0.1693178E+00 -0.7771657E+00 -0.6078480E+00
137 5.425326 8.350857 8.041948 0.1247985E+00 0.4949123E+00 0.8092393E+00 0.4339444E+01 0.9699297E-02 0.1719706E+00 -0.2202130E+00 -0.4824248E-01
138 2.327620 0.499731 9.124388 0.2137219E+00 0.7470003E+00 0.2306386E+01 0.7047593E+01 0.7379851E-03 0.3438565E+00 -0.5009629E+00 -0.1571064E+00
139 2.755570 1.331700 10.408233 0.1248297E+00 0.4949041E+00 0.8094911E+00 0.4341323E+01 0.9619241E-02 0.1720065E+00 -0.2202869E+00 -0.4828044E-01
140 4.270691 5.213021 11.596376 0.1650133E+00 0.6478220E+00 0.1451901E+01 0.5280669E+01 0.4905743E-01 0.2505092E+00 -0.3390629E+00 -0.8855372E-01
141 1.379998 4.862603 7.616116 0.3338701E+00 -0.1752808E+01 0.6415153E+01 -0.6316957E+01 0.4641433E-03 0.1692159E+00 -0.7766338E+00 -0.6074179E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
47 3.037716 5.183721 9.162836 0.1122165E-01 0.4564555E-01 0.7799294E-03 0.8491330E+00 -0.4272975E+00 0.9222556E-02 -0.7033724E-02 0.2188832E-02
74 5.784411 6.843051 7.772209 0.1071700E-01 0.3466506E-01 0.4513648E-03 0.1035563E+01 -0.4959588E+00 0.7273255E-02 -0.5880245E-02 0.1393011E-02
79 2.395721 2.839674 10.678588 0.1071567E-01 0.3467289E-01 0.4515652E-03 0.1035115E+01 -0.4976325E+00 0.7274249E-02 -0.5880276E-02 0.1393973E-02
111 4.088370 7.518733 7.879611 0.1072016E-01 0.3456176E-01 0.4478195E-03 0.1039168E+01 -0.4891262E+00 0.7256771E-02 -0.5873103E-02 0.1383668E-02
116 5.143304 4.496662 9.287461 0.1124245E-01 0.4579636E-01 0.7846194E-03 0.8489534E+00 -0.4256601E+00 0.9252684E-02 -0.7056278E-02 0.2196406E-02
127 4.094270 2.160638 10.571836 0.1073452E-01 0.3460417E-01 0.4502509E-03 0.1040214E+01 -0.4962168E+00 0.7267183E-02 -0.5883325E-02 0.1383859E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 73 1 14 2.133601 2.133987 25
2 68 1 18 1.861127 1.861449 23
3 133 2 3 2.129277 2.129661 25
4 115 2 8 1.862678 1.863007 23
5 112 3 5 2.049394 2.049866 25
6 70 3 6 1.976141 1.976524 23
7 69 3 7 1.764233 1.764237 21
8 104 3 30 2.664442 2.664477 29
9 100 3 38 2.009801 2.010241 23
10 51 4 28 1.765184 1.765199 20
11 101 5 28 1.909132 1.909407 23
12 137 6 14 1.972389 1.972760 23
13 67 8 11 2.175795 2.176116 25
14 80 8 12 2.270518 2.271101 27
15 64 8 23 1.861030 1.861355 23
16 118 8 30 2.178854 2.179175 25
17 125 8 31 1.984146 1.984349 23
18 110 9 10 1.764956 1.764972 20
19 106 9 11 2.548292 2.548431 29
20 88 9 13 1.934056 1.934409 25
21 86 9 20 1.908942 1.909220 23
22 105 9 31 2.180737 2.181183 28
23 87 9 37 2.294481 2.295500 27
24 120 11 18 2.179146 2.179476 26
25 103 11 21 2.548693 2.548827 29
26 61 11 22 2.667122 2.667161 29
27 65 11 33 2.660839 2.660874 29
28 52 12 15 2.292969 2.293986 27
29 126 12 19 2.559514 2.566211 29
30 122 12 21 2.294582 2.295605 27
31 141 12 39 0.980704 0.980720 20
32 63 13 33 2.010074 2.010515 23
33 77 14 16 2.011174 2.011615 23
34 130 14 17 1.764496 1.764502 21
35 72 14 30 2.667556 2.667596 29
36 83 14 32 2.048821 2.049288 25
37 53 15 19 2.180132 2.180571 25
38 56 15 29 1.764901 1.764916 20
39 99 15 30 2.550452 2.550591 29
40 114 15 32 1.909375 1.909654 23
41 113 15 38 1.933873 1.934221 23
42 89 16 28 1.934497 1.934848 23
43 96 18 19 1.984767 1.984978 25
44 134 18 30 2.173641 2.173959 25
45 140 18 34 1.863097 1.863423 23
46 95 18 37 2.268129 2.268700 27
47 123 19 21 2.178638 2.179077 25
48 93 20 22 2.049112 2.049580 25
49 129 21 24 1.765188 1.765203 20
50 132 21 25 1.934989 1.935351 24
51 46 21 35 1.908835 1.909110 23
52 91 22 23 2.133499 2.133888 25
53 92 22 25 2.010965 2.011406 23
54 139 22 26 1.972334 1.972708 23
55 138 22 27 1.764552 1.764557 21
56 131 26 33 1.976487 1.976870 23
57 97 28 30 2.545461 2.545594 29
58 135 28 31 2.179353 2.179795 25
59 90 28 37 2.294694 2.295738 27
60 102 31 37 2.560740 2.567445 29
61 66 33 34 2.128329 2.128712 25
62 43 33 35 2.050864 2.051339 25
63 59 33 36 1.764204 1.764211 23
64 136 37 40 0.980570 0.980581 16

Timing

Factor
Cpu 8389.99
System 493.09
Elapsed 9100.70


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