GENERAL INFO

Title: /VW V01W11O39-2H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115991
Program: ADF 2019
Author: Buils, Jordi
Formula: H2O39W11V
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 0.32
System 0.03
Elapsed 0.37

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.64
System 0.02
Elapsed 0.70

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.41
System 0.03
Elapsed 0.47

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.18
System 0.04
Elapsed 1.27

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -390.0061 eV
Kinetic Energy 416.5997 eV
Coulomb (Steric+OrbInt) Energy -63.2493 eV
XC Energy -396.3486 eV
Solvation -29.8372 eV
Total Bonding Energy -462.8416 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000066199
Orthogonalized Fragments: 0.00052684415264
SCF: 0.00035317722125

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
1.97764156 -0.87541291 0.26335965 2.17870884

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.54517036 5.45462417 -10.48801326 12.41033602 8.81303156 3.13483435

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 4.160484 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.543 41.735 225.448 316.726
Internal Energy (kcal.mol-1): 0.889 0.889 132.561 134.339
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 217.076 223.038
G (kJ.mol-1 // kcal.mol-1) -44488 // -10632.9

QTAIM

Geometry in the CP search

Atom x y z
W 0.095009 -2.560923 2.536721
W 0.088877 2.479622 -2.523270
W -0.121543 2.549382 2.549110
W 2.478553 -2.599761 0.023196
W 2.541984 2.552636 -0.091089
W -2.576344 2.489439 0.097375
W -2.637026 -2.516540 -0.103498
W -2.553831 -0.250607 -2.682354
W -2.539187 0.126929 2.594157
W 2.544704 -0.149878 2.537205
W 2.633322 0.115960 -2.548924
V -0.070636 -0.061054 -0.054096
O 0.928996 -1.028338 0.949583
O -1.110432 -0.996309 -1.008120
O 0.961441 0.935729 -0.997661
O -0.992130 0.956054 0.990121
O -3.019842 -1.108715 1.177240
O 3.063472 -1.126886 -1.117193
O -2.996035 1.149382 -1.067461
O 2.991579 1.160073 1.161907
O 1.353244 -1.203373 -3.084238
O 1.122128 1.139225 2.963263
O -1.158938 1.112475 -2.981678
O -1.157868 -1.125441 3.038862
O -1.115955 2.997581 -1.120611
O -1.204634 -2.959877 1.207189
O 1.139423 3.016194 1.139943
O 1.193922 -3.042756 -1.160282
O 3.382865 -1.503834 1.542229
O -3.497204 -1.565184 -1.524380
O 3.448602 1.531698 -1.467484
O -3.425693 1.542461 1.592539
O 1.468987 -1.496901 3.437098
O 1.550162 1.471684 -3.408498
O -1.510837 1.530604 3.466274
O -1.866938 -1.435481 -3.772480
O -1.609974 -3.656667 -1.275926
O -1.497766 3.407458 1.535526
O 1.502986 -3.429056 1.545118
O 1.524898 3.380771 -1.523577
O -0.231168 -3.751913 3.755155
O 3.900541 -0.116164 -3.711818
O -0.217460 3.675543 -3.741645
O 0.237033 3.745705 3.753937
O 3.730536 -3.785979 -0.220293
O 3.729076 3.770113 0.243582
O -3.760548 3.724801 -0.218630
O -3.895818 -3.641354 0.290206
O -3.906810 0.365228 -3.603434
O -3.740188 -0.205678 3.800532
O 3.723836 0.198909 3.761180
H 1.145918 -1.935135 -2.422583
H -0.640420 -3.426870 -1.297552

Total CPs

Type CP Number
3,-3 53
3,+1 39
3,-1 81
3,+3 10

CP type: (3,-3) Atom

CP # x y z rho
1 0.095009 -2.560923 2.536721 0.4361414E+07
2 0.088877 2.479622 -2.523270 0.4361414E+07
3 -0.121543 2.549382 2.549110 0.4361414E+07
4 2.478553 -2.599761 0.023196 0.4361415E+07
5 2.541984 2.552636 -0.091089 0.4361414E+07
6 -2.576344 2.489439 0.097375 0.4361414E+07
7 -2.637026 -2.516540 -0.103498 0.4361414E+07
8 -2.553831 -0.250607 -2.682354 0.4361414E+07
9 -2.539187 0.126929 2.594157 0.4361414E+07
10 2.544704 -0.149878 2.537205 0.4361414E+07
11 2.633322 0.115960 -2.548924 0.4361414E+07
12 -0.070636 -0.061054 -0.054096 0.1070755E+05
13 0.928996 -1.028338 0.949583 0.3190755E+03
14 -1.110432 -0.996309 -1.008120 0.3191459E+03
15 0.961441 0.935729 -0.997661 0.3190705E+03
16 -0.992130 0.956054 0.990121 0.3190515E+03
17 -3.019842 -1.108715 1.177240 0.3188702E+03
18 3.063472 -1.126886 -1.117193 0.3188500E+03
19 -2.996035 1.149382 -1.067461 0.3190080E+03
20 2.991579 1.160073 1.161907 0.3188611E+03
21 1.353244 -1.203373 -3.084238 0.3187383E+03
22 1.122128 1.139225 2.963263 0.3188749E+03
23 -1.158938 1.112475 -2.981678 0.3188389E+03
24 -1.157868 -1.125441 3.038862 0.3188757E+03
25 -1.115955 2.997581 -1.120611 0.3188586E+03
26 -1.204634 -2.959877 1.207189 0.3188750E+03
27 1.139423 3.016194 1.139943 0.3188682E+03
28 1.193922 -3.042756 -1.160282 0.3191565E+03
29 3.382865 -1.503834 1.542229 0.3190052E+03
30 -3.497204 -1.565184 -1.524380 0.3189378E+03
31 3.448602 1.531698 -1.467484 0.3189682E+03
32 -3.425693 1.542461 1.592539 0.3189572E+03
33 1.468987 -1.496901 3.437098 0.3189569E+03
34 1.550162 1.471684 -3.408498 0.3189619E+03
35 -1.510837 1.530604 3.466274 0.3189579E+03
36 -1.866938 -1.435481 -3.772480 0.3193089E+03
37 -1.609974 -3.656667 -1.275926 0.3187387E+03
38 -1.497766 3.407458 1.535526 0.3189747E+03
39 1.502986 -3.429056 1.545118 0.3189476E+03
40 1.524898 3.380771 -1.523577 0.3189662E+03
41 -0.231168 -3.751913 3.755155 0.3193442E+03
42 3.900541 -0.116164 -3.711818 0.3193329E+03
43 -0.217460 3.675543 -3.741645 0.3193494E+03
44 0.237033 3.745705 3.753937 0.3193368E+03
45 3.730536 -3.785979 -0.220293 0.3193043E+03
46 3.729076 3.770113 0.243582 0.3193498E+03
47 -3.760548 3.724801 -0.218630 0.3193158E+03
48 -3.895818 -3.641354 0.290206 0.3193525E+03
49 -3.906810 0.365228 -3.603434 0.3192857E+03
50 -3.740188 -0.205678 3.800532 0.3193454E+03
51 3.723836 0.198909 3.761180 0.3193374E+03
52 1.145918 -1.935135 -2.422583 0.4284199E+00
53 -0.640420 -3.426870 -1.297552 0.4408078E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -2.896791 0.213021 0.258192 0.6244963E-02 0.2617483E-01 0.7502204E-03 0.5575440E+00 -0.2550117E+01 0.4970538E-02 -0.3397370E-02 0.1573168E-02
55 -0.218046 2.928912 0.237500 0.5995984E-02 0.2509583E-01 0.6348852E-03 0.5433909E+00 -0.1914489E+01 0.4750841E-02 -0.3227724E-02 0.1523118E-02
58 -2.275309 -1.181607 -1.373646 0.3177485E-01 0.1280064E+00 0.2363494E-01 0.1716013E+01 -0.5503507E+01 0.3048693E-01 -0.2897226E-01 0.1514673E-02
59 -1.716773 -0.482962 0.505235 0.9336577E-02 0.3400118E-01 0.9047169E-03 0.8390065E+00 -0.1426801E+01 0.6855497E-02 -0.5210699E-02 0.1644798E-02
64 -0.365759 -1.087915 -2.723436 0.3395856E-02 0.1346413E-01 0.1354742E-03 0.3926604E+00 -0.1329136E+01 0.2464306E-02 -0.1562580E-02 0.9017260E-03
65 0.478935 0.435842 1.652379 0.8516095E-02 0.3170088E-01 0.7634431E-03 0.7719858E+00 -0.1395038E+01 0.6303173E-02 -0.4681126E-02 0.1622047E-02
67 -0.515622 -0.522901 1.675980 0.8620311E-02 0.3191496E-01 0.7678549E-03 0.7825110E+00 -0.1387216E+01 0.6359735E-02 -0.4740730E-02 0.1619005E-02
68 -1.740352 1.705863 -1.711974 0.1171104E-01 0.5776946E-01 0.2256870E-02 0.7204001E+00 -0.1278303E+01 0.1136229E-01 -0.8282215E-02 0.3080075E-02
70 -0.007395 -2.927659 0.023609 0.4815103E-02 0.1900528E-01 0.4190763E-03 0.4978306E+00 -0.3351295E+01 0.3561772E-02 -0.2372224E-02 0.1189548E-02
72 -0.512827 1.633256 -0.487861 0.8869855E-02 0.3214033E-01 0.7831957E-03 0.8148737E+00 -0.1393135E+01 0.6447985E-02 -0.4860887E-02 0.1587098E-02
73 -0.258077 -2.324378 -1.096051 0.7242805E-02 0.2867903E-01 0.7807562E-03 0.6514683E+00 -0.1701427E+01 0.5558317E-02 -0.3946876E-02 0.1611441E-02
75 -0.592781 -1.657223 0.472115 0.8893735E-02 0.3187670E-01 0.7861416E-03 0.8253031E+00 -0.1414382E+01 0.6408947E-02 -0.4848720E-02 0.1560227E-02
76 -0.202105 0.192197 2.908295 0.5927774E-02 0.2470334E-01 0.6748809E-03 0.5415977E+00 -0.2608196E+01 0.4674694E-02 -0.3173551E-02 0.1501142E-02
77 -1.777287 -1.701618 1.784449 0.1255372E-01 0.6354415E-01 0.2679329E-02 0.7353460E+00 -0.1247330E+01 0.1253765E-01 -0.9189258E-02 0.3348390E-02
79 -0.300005 -0.570753 -3.013558 0.3214803E-02 0.1257316E-01 0.1259249E-03 0.3837890E+00 -0.1311713E+01 0.2296587E-02 -0.1449883E-02 0.8467033E-03
80 -0.542458 0.453844 -1.656610 0.9029216E-02 0.3299184E-01 0.8447452E-03 0.8177554E+00 -0.1417722E+01 0.6622775E-02 -0.4997591E-02 0.1625184E-02
82 0.479946 1.665540 0.477198 0.7929059E-02 0.2942366E-01 0.6478438E-03 0.7383900E+00 -0.1379614E+01 0.5809200E-02 -0.4262484E-02 0.1546716E-02
83 1.349281 2.130921 -1.127149 0.2921862E-01 0.1132355E+00 0.1810135E-01 0.1686799E+01 -0.4737881E+01 0.2683115E-01 -0.2535342E-01 0.1477728E-02
84 -1.218200 1.264157 2.201178 0.2855638E-01 0.1108041E+00 0.1763579E-01 0.1659189E+01 -0.5564741E+01 0.2612756E-01 -0.2455410E-01 0.1573468E-02
88 -1.705450 0.469309 -0.463318 0.9738641E-02 0.3550984E-01 0.1003773E-02 0.8618435E+00 -0.1445734E+01 0.7193469E-02 -0.5509480E-02 0.1683990E-02
89 1.373173 1.083409 -2.171515 0.3009888E-01 0.1191689E+00 0.2035681E-01 0.1684098E+01 -0.5550685E+01 0.2822365E-01 -0.2665509E-01 0.1568568E-02
92 1.728312 1.753447 1.731164 0.1247395E-01 0.6309065E-01 0.2644727E-02 0.7328042E+00 -0.1246391E+01 0.1244149E-01 -0.9110313E-02 0.3331175E-02
94 0.226937 2.916569 -0.204412 0.6065537E-02 0.2537804E-01 0.6823781E-03 0.5477772E+00 -0.2170768E+01 0.4808902E-02 -0.3273295E-02 0.1535607E-02
96 2.178398 1.222932 -1.231112 0.2749393E-01 0.1079126E+00 0.1709088E-01 0.1599322E+01 -0.7880656E+01 0.2517655E-01 -0.2337495E-01 0.1801592E-02
98 2.948691 -0.183225 0.215437 0.5692438E-02 0.2348077E-01 0.5960629E-03 0.5325962E+00 -0.2291945E+01 0.4434535E-02 -0.2998878E-02 0.1435657E-02
101 0.424078 -0.741586 -1.766207 0.5875470E-02 0.2100210E-01 0.4271547E-03 0.6277040E+00 -0.1765271E+01 0.4049646E-02 -0.2848767E-02 0.1200879E-02
102 2.949275 0.196772 -0.161811 0.5720886E-02 0.2381681E-01 0.6265508E-03 0.5294621E+00 -0.2508417E+01 0.4494890E-02 -0.3035576E-02 0.1459314E-02
105 1.289188 -1.169038 2.159995 0.2830213E-01 0.1100146E+00 0.1697365E-01 0.1646373E+01 -0.4607507E+01 0.2588264E-01 -0.2426163E-01 0.1621006E-02
108 -2.190274 1.263187 1.247988 0.2934429E-01 0.1151206E+00 0.1931128E-01 0.1671089E+01 -0.6688249E+01 0.2720245E-01 -0.2562477E-01 0.1577686E-02
110 1.885375 -1.770199 -1.725043 0.1447602E-01 0.6907140E-01 0.3600398E-02 0.8578213E+00 -0.1386912E+01 0.1398069E-01 -0.1069353E-01 0.3287162E-02
116 0.314967 -1.524802 -1.654110 0.5864419E-02 0.2240948E-01 0.5182210E-03 0.5864394E+00 -0.1965820E+01 0.4282488E-02 -0.2962606E-02 0.1319881E-02
118 0.356164 -1.744348 -0.654358 0.7363451E-02 0.2587312E-01 0.6407170E-03 0.7422783E+00 -0.1726705E+01 0.5112397E-02 -0.3756514E-02 0.1355883E-02
119 1.336461 -2.208986 1.090271 0.3006401E-01 0.1178471E+00 0.1931670E-01 0.1699701E+01 -0.4234455E+01 0.2798722E-01 -0.2651266E-01 0.1474557E-02
121 0.177037 -0.192452 2.923201 0.5872426E-02 0.2444365E-01 0.6343684E-03 0.5388606E+00 -0.2185676E+01 0.4622763E-02 -0.3134614E-02 0.1488149E-02
125 -2.878919 -0.278155 -0.266495 0.5856604E-02 0.2425922E-01 0.4892281E-03 0.5405211E+00 -0.1362112E+01 0.4589563E-02 -0.3114321E-02 0.1475243E-02
132 1.657062 0.458552 0.499760 0.7785827E-02 0.2886043E-01 0.6274198E-03 0.7302725E+00 -0.1386441E+01 0.5688237E-02 -0.4161367E-02 0.1526870E-02
158 -1.333723 2.157544 1.163901 0.2936200E-01 0.1147591E+00 0.1885488E-01 0.1678039E+01 -0.5376909E+01 0.2715027E-01 -0.2561077E-01 0.1539497E-02
167 2.137731 -1.408008 1.084542 0.2808751E-01 0.1078587E+00 0.1587703E-01 0.1658110E+01 -0.3734657E+01 0.2542819E-01 -0.2389170E-01 0.1536494E-02
170 1.671884 -0.525714 -0.504049 0.8357351E-02 0.3044814E-01 0.7028340E-03 0.7789329E+00 -0.1392970E+01 0.6062901E-02 -0.4513767E-02 0.1549134E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 -2.774094 0.483433 -1.828595 0.7665833E-01 0.3235040E+00 0.2915313E+00 0.2946676E+01 0.9863162E-02 0.9363657E-01 -0.1063971E+00 -0.1276057E-01
57 -2.181378 -0.890926 -3.269487 0.2353383E+00 0.9032262E+00 0.3075132E+01 0.6843908E+01 0.2397515E-01 0.4081043E+00 -0.5904020E+00 -0.1822977E+00
61 -1.797526 -0.623619 -1.805653 0.5347064E-01 0.2148614E+00 0.1203985E+00 0.2433962E+01 0.1388123E-01 0.5760042E-01 -0.6148548E-01 -0.3885067E-02
63 -1.800285 -0.542606 2.813842 0.1483894E+00 0.6244209E+00 0.1242163E+01 0.4589943E+01 0.1645531E-01 0.2234892E+00 -0.2908731E+00 -0.6738395E-01
66 -2.913833 0.069227 0.106313 0.6286046E-02 0.2530968E-01 0.9125415E-03 0.5829382E+00 0.1589533E+01 0.4833029E-02 -0.3338638E-02 0.1494391E-02
69 -0.008637 -3.288887 -1.239611 0.2786732E-01 0.9012260E-01 0.3225707E-01 0.1958566E+01 0.5250561E-02 0.2237506E-01 -0.2221947E-01 0.1555907E-03
71 -0.600781 -2.755330 1.825081 0.1539304E+00 0.6509251E+00 0.1352340E+01 0.4680472E+01 0.2247314E-01 0.2354307E+00 -0.3081302E+00 -0.7269944E-01
78 -0.568345 -1.794344 2.788514 0.1299310E+00 0.5395015E+00 0.9217798E+00 0.4257373E+01 0.1357656E-01 0.1856194E+00 -0.2363634E+00 -0.5074401E-01
81 0.529106 1.671773 -1.726093 0.5370550E-01 0.2158552E+00 0.1186189E+00 0.2440518E+01 0.9657980E-02 0.5792580E-01 -0.6188780E-01 -0.3962005E-02
87 0.541064 1.794606 2.753439 0.1453435E+00 0.6128758E+00 0.1189580E+01 0.4517517E+01 0.1361077E-01 0.2175075E+00 -0.2817961E+00 -0.6428856E-01
90 1.718991 1.712011 -0.551114 0.4276371E-01 0.1681777E+00 0.6679695E-01 0.2142745E+01 0.1368732E-01 0.4304469E-01 -0.4404496E-01 -0.1000274E-02
91 1.792012 2.782925 0.566373 0.1459291E+00 0.6167204E+00 0.1206970E+01 0.4519545E+01 0.1174897E-01 0.2189241E+00 -0.2836680E+00 -0.6474397E-01
93 1.989217 2.975074 -0.852351 0.1435003E+00 0.5631048E+00 0.1084052E+01 0.4813328E+01 0.4098415E-01 0.2067845E+00 -0.2727928E+00 -0.6600828E-01
95 2.765168 1.807491 0.576548 0.1446819E+00 0.6087888E+00 0.1180143E+01 0.4513399E+01 0.8138580E-02 0.2159526E+00 -0.2797079E+00 -0.6375537E-01
97 2.843872 -0.548138 -1.785606 0.1390757E+00 0.5726571E+00 0.1058699E+01 0.4492317E+01 0.1706581E-01 0.2026327E+00 -0.2621012E+00 -0.5946846E-01
99 2.949872 0.022918 0.012521 0.5773915E-02 0.2309291E-01 0.7621956E-03 0.5545215E+00 0.2172963E+01 0.4382382E-02 -0.2991536E-02 0.1390846E-02
100 2.977075 -0.873141 1.994029 0.1692116E+00 0.6620111E+00 0.1545078E+01 0.5388460E+01 0.5470689E-01 0.2589694E+00 -0.3524359E+00 -0.9346659E-01
103 2.939023 -2.010587 0.823557 0.1018584E+00 0.4063333E+00 0.5149522E+00 0.3767546E+01 0.1858950E-02 0.1315089E+00 -0.1614344E+00 -0.2992553E-01
104 3.182768 0.037994 3.199525 0.2455173E+00 0.8926664E+00 0.3237668E+01 0.7431230E+01 0.3406041E-02 0.4251781E+00 -0.6271896E+00 -0.2020115E+00
106 3.319095 -0.009116 -3.178333 0.2451991E+00 0.8892341E+00 0.3221231E+01 0.7443810E+01 0.3337653E-02 0.4240094E+00 -0.6257103E+00 -0.2017009E+00
109 -1.750610 1.689998 0.549842 0.4886359E-01 0.1955083E+00 0.9420266E-01 0.2301920E+01 0.1754057E-01 0.5133658E-01 -0.5379607E-01 -0.2459496E-02
111 -0.857300 -3.476174 -1.291426 0.3190703E+00 -0.1658932E+01 0.5708783E+01 -0.6188639E+01 0.2555374E-02 0.1512834E+00 -0.7172999E+00 -0.5660164E+00
112 -0.542001 0.458609 0.480769 0.1854270E+00 0.7675272E+00 0.2363205E+01 0.5413453E+01 0.1780594E-02 0.3010451E+00 -0.4102084E+00 -0.1091633E+00
114 0.844557 -3.005078 1.997009 0.1484868E+00 0.5814988E+00 0.1162732E+01 0.4934133E+01 0.5828703E-01 0.2164662E+00 -0.2875576E+00 -0.7109146E-01
115 1.181867 -2.288796 -1.995070 0.4759286E-01 0.1258358E+00 0.9368009E-01 0.3422776E+01 0.9869909E-02 0.3891880E-01 -0.4637864E-01 -0.7459841E-02
117 1.672270 -1.779300 0.493441 0.4696028E-01 0.1862632E+00 0.8514435E-01 0.2261364E+01 0.1421277E-01 0.4859425E-01 -0.5062269E-01 -0.2028438E-02
122 3.049241 0.866594 -1.962720 0.1366123E+00 0.5519495E+00 0.1000325E+01 0.4524081E+01 0.3227558E-01 0.1960359E+00 -0.2540845E+00 -0.5804855E-01
123 -1.812602 0.471861 -2.825614 0.1279358E+00 0.5313829E+00 0.9012082E+00 0.4212360E+01 0.1431327E-01 0.1818295E+00 -0.2308132E+00 -0.4898377E-01
124 -3.036869 -0.943083 -2.055541 0.1271726E+00 0.4866105E+00 0.8234420E+00 0.4554294E+01 0.2883353E-01 0.1734421E+00 -0.2252315E+00 -0.5178943E-01
126 -2.778274 -0.531162 1.837438 0.1400784E+00 0.5847986E+00 0.1092541E+01 0.4452036E+01 0.7729205E-02 0.2059475E+00 -0.2656953E+00 -0.5974781E-01
127 -3.188840 -0.052229 3.246849 0.2457028E+00 0.9018281E+00 0.3267536E+01 0.7365001E+01 0.1864071E-02 0.4270532E+00 -0.6286495E+00 -0.2015962E+00
128 2.045473 0.836545 -2.989104 0.1454930E+00 0.5692937E+00 0.1116794E+01 0.4871699E+01 0.4228967E-01 0.2104418E+00 -0.2785601E+00 -0.6811835E-01
129 0.232939 -1.124133 -1.896535 0.6244961E-02 0.2376680E-01 0.8572641E-03 0.6140336E+00 0.4969087E+00 0.4569200E-02 -0.3196700E-02 0.1372499E-02
130 -0.561124 1.718140 1.736586 0.4713589E-01 0.1884213E+00 0.8613993E-01 0.2249414E+01 0.2418837E-01 0.4906344E-01 -0.5102156E-01 -0.1958121E-02
131 -0.577612 1.746991 -2.751908 0.1510014E+00 0.6485235E+00 0.1314327E+01 0.4549766E+01 0.2080841E-01 0.2310302E+00 -0.2999295E+00 -0.6889929E-01
133 1.783635 -2.831740 -0.610900 0.2055055E+00 0.8005114E+00 0.2326087E+01 0.6160529E+01 0.5498581E-02 0.3389008E+00 -0.4776737E+00 -0.1387729E+00
134 1.953284 -3.019722 0.831678 0.1275852E+00 0.4950192E+00 0.8344661E+00 0.4501167E+01 0.2477706E-01 0.1753434E+00 -0.2269320E+00 -0.5158858E-01
135 -3.216940 3.157349 -0.072699 0.2422164E+00 0.8876190E+00 0.3166926E+01 0.7306775E+01 0.8144770E-02 0.4181712E+00 -0.6144376E+00 -0.1962664E+00
136 -1.836504 -1.719335 -0.558436 0.5344833E-01 0.2154584E+00 0.1186393E+00 0.2425530E+01 0.2373487E-01 0.5768477E-01 -0.6150494E-01 -0.3820165E-02
137 -2.823086 -1.766060 0.579950 0.1391918E+00 0.5859244E+00 0.1083554E+01 0.4396708E+01 0.1228702E-01 0.2049932E+00 -0.2635052E+00 -0.5851207E-01
138 -0.264350 -1.273826 -3.371025 0.4269623E-02 0.1624904E-01 0.4696288E-03 0.4765420E+00 0.1788447E+00 0.3030814E-02 -0.1999366E-02 0.1031447E-02
139 -0.080422 -3.205020 3.196007 0.2455295E+00 0.9020557E+00 0.3265863E+01 0.7354489E+01 0.1721298E-02 0.4267659E+00 -0.6280179E+00 -0.2012520E+00
140 1.960784 -0.865298 2.998379 0.1424155E+00 0.5570314E+00 0.1063876E+01 0.4804654E+01 0.4154632E-01 0.2043529E+00 -0.2694479E+00 -0.6509501E-01
141 0.099095 -1.964155 -1.025228 0.8057387E-02 0.2999440E-01 0.1495216E-02 0.7439836E+00 0.4618681E+00 0.5928873E-02 -0.4359145E-02 0.1569728E-02
142 0.516048 -1.759873 1.708351 0.5101968E-01 0.2065808E+00 0.1058238E+00 0.2341097E+01 0.6244975E-02 0.5458120E-01 -0.5751721E-01 -0.2936002E-02
143 0.824404 -1.983406 2.997212 0.1378390E+00 0.5440565E+00 0.9963261E+00 0.4658607E+01 0.3533037E-01 0.1962821E+00 -0.2565501E+00 -0.6026801E-01
144 2.765884 0.546877 1.803070 0.1357301E+00 0.5704241E+00 0.1026669E+01 0.4330544E+01 0.9463815E-02 0.1979976E+00 -0.2533892E+00 -0.5539160E-01
146 -3.009158 1.977328 0.892599 0.1361644E+00 0.5279292E+00 0.9599024E+00 0.4704101E+01 0.3499636E-01 0.1914646E+00 -0.2509468E+00 -0.5948226E-01
147 -1.797211 2.744894 -0.547918 0.1303560E+00 0.5396427E+00 0.9276410E+00 0.4279488E+01 0.1070251E-01 0.1861652E+00 -0.2374197E+00 -0.5125454E-01
148 -1.874206 -2.735144 0.590234 0.1230726E+00 0.5117450E+00 0.8205561E+00 0.4100424E+01 0.2470408E-01 0.1727230E+00 -0.2175097E+00 -0.4478672E-01
149 -0.609031 -0.537783 -0.542911 0.2020360E+00 0.8295069E+00 0.2795317E+01 0.5778848E+01 0.4765672E-01 0.3379842E+00 -0.4685917E+00 -0.1306075E+00
150 -0.040810 0.028372 2.915505 0.5971396E-02 0.2404153E-01 0.8166232E-03 0.5633489E+00 0.2239128E+01 0.4571246E-02 -0.3132109E-02 0.1439137E-02
151 0.863563 1.933945 -2.974677 0.1291807E+00 0.5073135E+00 0.8586193E+00 0.4484003E+01 0.3535119E-01 0.1793354E+00 -0.2318424E+00 -0.5250702E-01
152 0.851231 2.940257 -1.980897 0.1344090E+00 0.5279456E+00 0.9399167E+00 0.4603322E+01 0.3838084E-01 0.1892536E+00 -0.2465208E+00 -0.5726719E-01
153 3.155335 -3.241361 -0.107445 0.2407123E+00 0.8897205E+00 0.3142951E+01 0.7214232E+01 0.1407606E-01 0.4157305E+00 -0.6090309E+00 -0.1933004E+00
154 2.774121 -1.813116 -0.582511 0.1361385E+00 0.5605199E+00 0.1011755E+01 0.4429182E+01 0.1505825E-01 0.1968635E+00 -0.2535970E+00 -0.5673353E-01
155 -1.734015 0.546523 1.756345 0.4898690E-01 0.1960365E+00 0.9471164E-01 0.2305382E+01 0.9268615E-02 0.5150354E-01 -0.5399796E-01 -0.2494419E-02
156 -1.981532 0.873482 3.039861 0.1417984E+00 0.5577540E+00 0.1058325E+01 0.4763827E+01 0.4246199E-01 0.2036691E+00 -0.2678998E+00 -0.6423065E-01
157 -0.859610 1.996614 3.019221 0.1397478E+00 0.5505530E+00 0.1028808E+01 0.4710380E+01 0.3781648E-01 0.1998136E+00 -0.2619889E+00 -0.6217532E-01
159 -0.076161 3.126892 -3.182068 0.2459033E+00 0.9047332E+00 0.3277942E+01 0.7351339E+01 0.2846301E-02 0.4279139E+00 -0.6296445E+00 -0.2017306E+00
160 0.027841 2.926951 -0.005441 0.6160174E-02 0.2459631E-01 0.8900812E-03 0.5799602E+00 0.1487210E+01 0.4693755E-02 -0.3238432E-02 0.1455322E-02
161 0.071674 3.196537 3.200842 0.2451889E+00 0.8981755E+00 0.3249213E+01 0.7369191E+01 0.5083448E-02 0.4254804E+00 -0.6264169E+00 -0.2009365E+00
162 3.184626 3.211326 0.089467 0.2469323E+00 0.8946604E+00 0.3272701E+01 0.7486027E+01 0.3060726E-02 0.4281705E+00 -0.6326760E+00 -0.2045055E+00
163 -3.285885 0.081934 -3.179352 0.2367294E+00 0.8762751E+00 0.3039240E+01 0.7124040E+01 0.2165408E-01 0.4061550E+00 -0.5932412E+00 -0.1870862E+00
164 -2.993103 0.878669 2.048929 0.1414863E+00 0.5587481E+00 0.1054923E+01 0.4737920E+01 0.4899773E-01 0.2034290E+00 -0.2671710E+00 -0.6374197E-01
165 -1.993528 2.958112 0.857277 0.1185964E+00 0.4717868E+00 0.7198297E+00 0.4181382E+01 0.1780963E-01 0.1608278E+00 -0.2037090E+00 -0.4288113E-01
168 0.549232 2.781669 1.796748 0.1370283E+00 0.5747055E+00 0.1050169E+01 0.4367017E+01 0.1050526E-01 0.2003571E+00 -0.2570378E+00 -0.5668073E-01
169 1.763179 0.533559 -1.742676 0.4377940E-01 0.1741549E+00 0.7160899E-01 0.2151760E+01 0.1394350E-01 0.4463997E-01 -0.4574121E-01 -0.1101239E-02
171 -2.786926 1.766529 -0.529073 0.1896120E+00 0.7819659E+00 0.2062681E+01 0.5514865E+01 0.1658725E-01 0.3100125E+00 -0.4245335E+00 -0.1145210E+00
172 1.704183 -0.595196 1.710469 0.4321977E-01 0.1718683E+00 0.6936013E-01 0.2134133E+01 0.2692312E-01 0.4392762E-01 -0.4488817E-01 -0.9605494E-03
173 -3.075800 -1.999760 -0.863894 0.1537473E+00 0.6002680E+00 0.1256258E+01 0.5065401E+01 0.7116643E-01 0.2267362E+00 -0.3034055E+00 -0.7666924E-01
174 -0.555402 2.737898 -1.772834 0.1474720E+00 0.6137520E+00 0.1210801E+01 0.4621713E+01 0.9065650E-02 0.2204830E+00 -0.2875281E+00 -0.6704505E-01
175 -0.855179 2.990280 1.997642 0.1548057E+00 0.6085871E+00 0.1281100E+01 0.5053611E+01 0.4817576E-01 0.2295796E+00 -0.3070125E+00 -0.7743286E-01
176 1.785498 0.534445 2.747663 0.1309582E+00 0.5510576E+00 0.9485059E+00 0.4223158E+01 0.1091110E-01 0.1888098E+00 -0.2398551E+00 -0.5104535E-01
177 0.439587 -0.557297 0.459968 0.1901836E+00 0.7819742E+00 0.2484669E+01 0.5542544E+01 0.8507414E-02 0.3109176E+00 -0.4263417E+00 -0.1154241E+00
178 1.952750 -0.595961 -2.805848 0.1556870E+00 0.5937972E+00 0.1279764E+01 0.5228725E+01 0.1131683E+00 0.2283330E+00 -0.3082166E+00 -0.7988365E-01
179 -2.065789 -3.105950 -0.717299 0.1502850E+00 0.5609950E+00 0.1168072E+01 0.5218117E+01 0.1200818E+00 0.2154716E+00 -0.2906944E+00 -0.7522280E-01
180 1.193217 -1.770125 -2.569272 0.3058753E+00 -0.1521102E+01 0.5156930E+01 -0.6290652E+01 0.3859673E-02 0.1451797E+00 -0.6706348E+00 -0.5254551E+00
181 0.456732 0.449007 -0.537633 0.1890560E+00 0.7783022E+00 0.2450940E+01 0.5513773E+01 0.4702398E-02 0.3085246E+00 -0.4224737E+00 -0.1139491E+00
182 3.007253 1.997588 -0.823015 0.1443792E+00 0.5724541E+00 0.1111107E+01 0.4783146E+01 0.3563209E-01 0.2094978E+00 -0.2758821E+00 -0.6638431E-01
183 -3.318063 -3.125286 0.107997 0.2462677E+00 0.9111716E+00 0.3305575E+01 0.7317430E+01 0.2050935E-02 0.4296717E+00 -0.6315505E+00 -0.2018788E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
60 -1.108022 -1.062747 1.103813 0.5256324E-02 0.1833972E-01 0.1170622E-03 0.5970685E+00 -0.1845655E+00 0.3512872E-02 -0.2440815E-02 0.1072057E-02
62 -2.351253 -0.003784 0.037801 0.5473822E-02 0.2190005E-01 0.2419804E-03 0.5349574E+00 -0.4479512E+00 0.4138158E-02 -0.2801304E-02 0.1336854E-02
74 -0.125233 -2.408448 -0.134545 0.4274154E-02 0.1666721E-01 0.1372928E-03 0.4654079E+00 -0.4049563E+00 0.3101079E-02 -0.2035355E-02 0.1065724E-02
85 0.009605 2.252645 0.021672 0.4954270E-02 0.1980298E-01 0.1730454E-03 0.5010128E+00 -0.3564562E+00 0.3713894E-02 -0.2477044E-02 0.1236851E-02
86 1.055776 1.048965 1.030277 0.4693868E-02 0.1668825E-01 0.9760719E-04 0.5433594E+00 -0.1869445E+00 0.3159196E-02 -0.2146330E-02 0.1012866E-02
107 0.935623 -1.111817 -1.201368 0.4463158E-02 0.1518464E-01 0.9674626E-04 0.5490507E+00 -0.5168724E+00 0.2878154E-02 -0.1960148E-02 0.9180060E-03
113 -1.100531 1.050085 -1.083635 0.5319669E-02 0.1830226E-01 0.1158851E-03 0.6103555E+00 -0.2245974E+00 0.3515830E-02 -0.2456095E-02 0.1059735E-02
120 0.010045 -0.043584 2.284349 0.4970723E-02 0.2005478E-01 0.1837389E-03 0.4974634E+00 -0.3501404E+00 0.3758152E-02 -0.2502609E-02 0.1255543E-02
145 2.279328 -0.016059 0.032031 0.4670780E-02 0.1871258E-01 0.1557441E-03 0.4806125E+00 -0.3558740E+00 0.3493493E-02 -0.2308841E-02 0.1184653E-02
166 -0.312941 -0.620321 -2.822631 0.3195616E-02 0.1257863E-01 0.1050640E-03 0.3798140E+00 -0.4276809E+00 0.2295502E-02 -0.1446347E-02 0.8491548E-03

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 142 1 13 2.358677 2.359001 29
2 78 1 24 1.970394 1.970748 25
3 71 1 26 1.901549 1.902049 25
4 143 1 33 1.957201 1.957833 28
5 114 1 39 1.928557 1.929189 24
6 139 1 41 1.734771 1.734777 23
7 177 2 13 1.715306 1.715333 22
8 149 2 14 1.692937 1.693030 23
9 181 2 15 1.717287 1.717303 22
10 112 2 16 1.724544 1.724581 24
11 81 3 15 2.339328 2.339658 27
12 131 3 23 1.906901 1.907279 23
13 174 3 25 1.920249 1.920728 25
14 151 3 34 1.983664 1.984262 23
15 152 3 40 1.968149 1.968726 23
16 159 3 43 1.734505 1.734511 21
17 130 4 16 2.393128 2.393477 31
18 87 4 22 1.925301 1.925734 27
19 168 4 27 1.947743 1.948137 24
20 157 4 35 1.951726 1.952270 23
21 175 4 38 1.912495 1.912997 23
22 161 4 44 1.735331 1.735344 27
23 117 5 13 2.393468 2.393726 27
24 154 5 18 1.952429 1.952824 25
25 133 5 28 1.801982 1.802097 22
26 103 5 29 2.079975 2.080517 25
27 134 5 39 1.988896 1.989502 23
28 153 5 45 1.741798 1.741821 23
29 90 6 15 2.436057 2.436284 27
30 95 6 20 1.926491 1.926862 23
31 91 6 27 1.922889 1.923272 23
32 182 6 31 1.938745 1.939295 23
33 93 6 40 1.942239 1.942825 23
34 162 6 46 1.733044 1.733051 24
35 109 7 16 2.378654 2.378901 27
36 171 7 19 1.824483 1.824830 23
37 147 7 25 1.968358 1.968675 23
38 146 7 32 1.963079 1.963621 23
39 165 7 38 2.018506 2.019058 25
40 135 7 47 1.740205 1.740219 23
41 136 8 14 2.336650 2.337090 27
42 137 8 17 1.941342 1.941832 25
43 148 8 26 1.991531 1.991947 27
44 173 8 30 1.914129 1.914799 25
45 179 8 37 1.931143 1.932452 23
46 183 8 48 1.733427 1.733439 21
47 61 9 14 2.332924 2.333337 30
48 56 9 19 2.182519 2.182842 25
49 123 9 23 1.973148 1.973495 23
50 124 9 30 1.989716 1.990345 23
51 57 9 36 1.750464 1.750478 22
52 163 9 49 1.748769 1.748792 22
53 155 10 16 2.377765 2.378008 27
54 126 10 17 1.940489 1.940882 23
55 63 10 24 1.916830 1.917292 27
56 164 10 32 1.947527 1.948158 24
57 156 10 35 1.946380 1.946942 23
58 127 10 50 1.734466 1.734469 20
59 172 11 13 2.429557 2.429805 27
60 144 11 20 1.951182 1.951552 23
61 176 11 22 1.966477 1.966853 23
62 100 11 29 1.877682 1.878164 26
63 140 11 33 1.944595 1.945193 27
64 104 11 51 1.734970 1.734976 22
65 169 12 15 2.423556 2.423721 27
66 97 12 18 1.944106 1.944606 27
67 178 12 21 1.914628 1.915861 23
68 122 12 31 1.959211 1.959784 23
69 128 12 34 1.936516 1.937107 26
70 106 12 42 1.735525 1.735530 21
71 129 14 21 3.228443 3.268084 35
72 141 14 28 3.085636 3.094559 33
73 66 17 19 3.184062 3.195344 35
74 99 18 20 3.229496 3.234359 35
75 138 21 36 3.301079 3.306498 35
76 180 21 52 1.008091 1.008176 18
77 150 22 24 3.214469 3.220982 35
78 160 25 27 3.193302 3.198743 35
79 115 28 52 1.680039 1.684256 24
80 69 28 53 1.879149 1.880203 24
81 111 37 53 0.996649 0.996772 22

Timing

Factor
Cpu 38608.70
System 1340.48
Elapsed 80655.56


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