GENERAL INFO

Title: /SiW Si01W11O39-2H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114962
Program: ADF 2019
Author: Buils, Jordi
Formula: H2O39SiW11
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: -6
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 0.03
Elapsed 0.40

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.60
System 0.04
Elapsed 0.68

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.46
System 0.02
Elapsed 0.52

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.34
System 0.03
Elapsed 1.42

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -391.8250 eV
Kinetic Energy 409.1641 eV
Coulomb (Steric+OrbInt) Energy -32.3307 eV
XC Energy -407.5011 eV
Solvation -42.7509 eV
Total Bonding Energy -465.2435 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000071565
Orthogonalized Fragments: 0.00051436179231
SCF: 0.00034137381941

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
3.23942955 -2.05329281 -0.04518695 3.83561691

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.92443081 4.45280641 -10.19107117 12.34196977 10.80077781 3.58246104

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 4.218235 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.517 41.675 222.124 313.316
Internal Energy (kcal.mol-1): 0.889 0.889 133.351 135.129
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 214.974 220.936
G (kJ.mol-1 // kcal.mol-1) -44712.2 // -10686.5

QTAIM

Geometry in the CP search

Atom x y z
W 0.096143 -2.526753 2.531052
W 0.095393 2.470262 -2.483072
W -0.135963 2.527737 2.526861
W 2.400871 -2.577188 0.012769
W 2.522310 2.524206 -0.096456
W -2.564688 2.463033 0.099188
W -2.568910 -2.491506 -0.124795
W -2.444394 -0.307983 -2.645611
W -2.526040 0.131215 2.566009
W 2.524489 -0.160527 2.504832
W 2.575117 0.113485 -2.537377
Si -0.082988 -0.030117 -0.023726
O 0.886165 -0.989950 0.917763
O -1.112370 -0.925064 -0.930490
O 0.909526 0.916864 -0.954861
O -0.970207 0.955958 0.977825
O -3.027171 -1.112755 1.185106
O 3.026701 -1.136238 -1.128676
O -3.017865 1.165472 -1.081229
O 3.006761 1.153801 1.156767
O 1.304941 -1.203846 -3.101503
O 1.125893 1.132586 2.960450
O -1.127561 1.103707 -2.977455
O -1.159040 -1.120075 3.055397
O -1.122853 3.017394 -1.117746
O -1.203671 -2.964576 1.222454
O 1.147842 3.021334 1.142902
O 1.137452 -3.049754 -1.186004
O 3.368636 -1.517120 1.524823
O -3.478680 -1.587155 -1.540644
O 3.436814 1.514364 -1.473312
O -3.436298 1.549436 1.595945
O 1.476134 -1.500605 3.446771
O 1.545500 1.483261 -3.412850
O -1.512985 1.530573 3.475160
O -1.761188 -1.495349 -3.738295
O -1.543714 -3.636315 -1.291406
O -1.496305 3.423057 1.541980
O 1.480820 -3.432339 1.539492
O 1.532501 3.393059 -1.522312
O -0.223470 -3.724100 3.756369
O 3.844288 -0.128260 -3.706227
O -0.208800 3.666173 -3.715129
O 0.233011 3.721750 3.743748
O 3.665914 -3.763009 -0.222919
O 3.725088 3.739385 0.229383
O -3.742370 3.723856 -0.191401
O -3.828293 -3.635874 0.255130
O -3.798934 0.307214 -3.585768
O -3.731130 -0.192740 3.781957
O 3.715230 0.185174 3.729695
H 1.042386 -1.898082 -2.422337
H -0.573165 -3.382089 -1.307755

Total CPs

Type CP Number
3,-3 53
3,+1 38
3,-1 80
3,+3 9

CP type: (3,-3) Atom

CP # x y z rho
1 0.096143 -2.526753 2.531052 0.4361414E+07
2 0.095393 2.470262 -2.483072 0.4361414E+07
3 -0.135963 2.527737 2.526861 0.4361414E+07
4 2.400871 -2.577188 0.012769 0.4361415E+07
5 2.522310 2.524206 -0.096456 0.4361414E+07
6 -2.564688 2.463033 0.099188 0.4361414E+07
7 -2.568910 -2.491506 -0.124795 0.4361414E+07
8 -2.444394 -0.307983 -2.645611 0.4361414E+07
9 -2.526040 0.131215 2.566009 0.4361414E+07
10 2.524489 -0.160527 2.504832 0.4361414E+07
11 2.575117 0.113485 -2.537377 0.4361415E+07
12 -0.082988 -0.030117 -0.023726 0.1943308E+04
13 0.886165 -0.989950 0.917763 0.3186707E+03
14 -1.112370 -0.925064 -0.930490 0.3186410E+03
15 0.909526 0.916864 -0.954861 0.3186686E+03
16 -0.970207 0.955958 0.977825 0.3186641E+03
17 -3.027171 -1.112755 1.185106 0.3188764E+03
18 3.026701 -1.136238 -1.128676 0.3188540E+03
19 -3.017865 1.165472 -1.081229 0.3190446E+03
20 3.006761 1.153801 1.156767 0.3188660E+03
21 1.304941 -1.203846 -3.101503 0.3187298E+03
22 1.125893 1.132586 2.960450 0.3188770E+03
23 -1.127561 1.103707 -2.977455 0.3188431E+03
24 -1.159040 -1.120075 3.055397 0.3188763E+03
25 -1.122853 3.017394 -1.117746 0.3188658E+03
26 -1.203671 -2.964576 1.222454 0.3188799E+03
27 1.147842 3.021334 1.142902 0.3188713E+03
28 1.137452 -3.049754 -1.186004 0.3191303E+03
29 3.368636 -1.517120 1.524823 0.3189968E+03
30 -3.478680 -1.587155 -1.540644 0.3189428E+03
31 3.436814 1.514364 -1.473312 0.3189568E+03
32 -3.436298 1.549436 1.595945 0.3189483E+03
33 1.476134 -1.500605 3.446771 0.3189487E+03
34 1.545500 1.483261 -3.412850 0.3189569E+03
35 -1.512985 1.530573 3.475160 0.3189519E+03
36 -1.761188 -1.495349 -3.738295 0.3192840E+03
37 -1.543714 -3.636315 -1.291406 0.3187322E+03
38 -1.496305 3.423057 1.541980 0.3189763E+03
39 1.480820 -3.432339 1.539492 0.3189438E+03
40 1.532501 3.393059 -1.522312 0.3189570E+03
41 -0.223470 -3.724100 3.756369 0.3193063E+03
42 3.844288 -0.128260 -3.706227 0.3192983E+03
43 -0.208800 3.666173 -3.715129 0.3193074E+03
44 0.233011 3.721750 3.743748 0.3192966E+03
45 3.665914 -3.763009 -0.222919 0.3192713E+03
46 3.725088 3.739385 0.229383 0.3193108E+03
47 -3.742370 3.723856 -0.191401 0.3192748E+03
48 -3.828293 -3.635874 0.255130 0.3193103E+03
49 -3.798934 0.307214 -3.585768 0.3192398E+03
50 -3.731130 -0.192740 3.781957 0.3193073E+03
51 3.715230 0.185174 3.729695 0.3192987E+03
52 1.042386 -1.898082 -2.422337 0.4294393E+00
53 -0.573165 -3.382089 -1.307755 0.4333239E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -2.190147 1.237986 1.258819 0.2884223E-01 0.1106699E+00 0.1702064E-01 0.1689007E+01 -0.4262409E+01 0.2623342E-01 -0.2479936E-01 0.1434064E-02
55 -0.569421 0.482080 -1.645999 0.9621543E-02 0.3914094E-01 0.1191861E-02 0.7662841E+00 -0.1419772E+01 0.7773202E-02 -0.5761168E-02 0.2012033E-02
57 -1.315677 2.171296 1.160112 0.2919478E-01 0.1135560E+00 0.1760049E-01 0.1679752E+01 -0.3854750E+01 0.2687374E-01 -0.2535849E-01 0.1515253E-02
63 -2.781797 -0.214885 -0.208620 0.5672485E-02 0.2346301E-01 0.4572628E-03 0.5298893E+00 -0.1272282E+01 0.4428534E-02 -0.2991317E-02 0.1437217E-02
65 -0.624749 -1.654236 0.518047 0.9133316E-02 0.3624865E-01 0.1013954E-02 0.7586396E+00 -0.1411088E+01 0.7187261E-02 -0.5312359E-02 0.1874902E-02
66 -1.777400 -1.700580 1.795322 0.1249885E-01 0.6286657E-01 0.2633607E-02 0.7378649E+00 -0.1251934E+01 0.1241055E-01 -0.9104467E-02 0.3306088E-02
67 -1.734740 -0.464402 0.569745 0.9747140E-02 0.3947864E-01 0.1199287E-02 0.7763300E+00 -0.1407916E+01 0.7856792E-02 -0.5843924E-02 0.2012868E-02
69 -0.260226 -0.491829 -3.036543 0.3890915E-02 0.1524194E-01 0.2045212E-03 0.4351703E+00 -0.1539997E+01 0.2816692E-02 -0.1822898E-02 0.9937934E-03
70 -2.269493 -1.224755 -1.272343 0.3271743E-01 0.1321855E+00 0.2396319E-01 0.1744728E+01 -0.4086081E+01 0.3164041E-01 -0.3023445E-01 0.1405967E-02
71 -1.730845 0.537091 -0.456828 0.1008329E-01 0.4047193E-01 0.1290490E-02 0.8013028E+00 -0.1433537E+01 0.8096583E-02 -0.6075184E-02 0.2021400E-02
72 -0.546376 -0.525876 1.690719 0.8753197E-02 0.3492126E-01 0.9197249E-03 0.7336142E+00 -0.1386755E+01 0.6887658E-02 -0.5045000E-02 0.1842658E-02
73 2.113127 -1.337243 1.110715 0.2744918E-01 0.1060017E+00 0.1532336E-01 0.1623737E+01 -0.3874195E+01 0.2483858E-01 -0.2317673E-01 0.1661854E-02
78 -0.195762 0.185204 2.919171 0.5973058E-02 0.2492290E-01 0.6951992E-03 0.5436789E+00 -0.2748867E+01 0.4718403E-02 -0.3206080E-02 0.1512323E-02
79 -0.549322 1.658691 -0.495486 0.9163918E-02 0.3624147E-01 0.9975214E-03 0.7630319E+00 -0.1393879E+01 0.7192470E-02 -0.5324572E-02 0.1867898E-02
81 2.150799 1.190562 -1.220072 0.2633592E-01 0.1009427E+00 0.1413854E-01 0.1591424E+01 -0.4416642E+01 0.2351723E-01 -0.2179878E-01 0.1718449E-02
83 0.491753 1.681392 0.508771 0.8315629E-02 0.3326179E-01 0.8301540E-03 0.7071192E+00 -0.1382041E+01 0.6523635E-02 -0.4731821E-02 0.1791814E-02
86 0.197618 2.925109 -0.172680 0.6003788E-02 0.2505641E-01 0.7039945E-03 0.5454270E+00 -0.2708332E+01 0.4745503E-02 -0.3226904E-02 0.1518599E-02
87 -0.202610 2.941528 0.224709 0.5909607E-02 0.2477500E-01 0.6338408E-03 0.5372757E+00 -0.2030127E+01 0.4683791E-02 -0.3173833E-02 0.1509958E-02
90 -1.739330 1.705987 -1.715792 0.1144115E-01 0.5554173E-01 0.2115613E-02 0.7207361E+00 -0.1292462E+01 0.1092491E-01 -0.7964389E-02 0.2960522E-02
94 0.404436 -0.756548 -1.758140 0.5708968E-02 0.2242522E-01 0.4737353E-03 0.5603668E+00 -0.1696411E+01 0.4261135E-02 -0.2915964E-02 0.1345170E-02
95 1.650041 -0.534251 -0.529399 0.8535800E-02 0.3412723E-01 0.8710986E-03 0.7198673E+00 -0.1378398E+01 0.6711501E-02 -0.4891193E-02 0.1820308E-02
97 1.656415 0.487546 0.522823 0.7984153E-02 0.3165107E-01 0.7529929E-03 0.6943943E+00 -0.1383495E+01 0.6190941E-02 -0.4469116E-02 0.1721826E-02
98 0.170492 -0.186429 2.930652 0.5928737E-02 0.2477428E-01 0.6622484E-03 0.5401932E+00 -0.2309716E+01 0.4686667E-02 -0.3179765E-02 0.1506903E-02
100 0.491072 0.465938 1.656497 0.8854899E-02 0.3583358E-01 0.9767576E-03 0.7288345E+00 -0.1395967E+01 0.7060461E-02 -0.5162528E-02 0.1897934E-02
102 0.327482 -1.744975 -0.681015 0.7258937E-02 0.2801510E-01 0.7533027E-03 0.6693851E+00 -0.1738840E+01 0.5450554E-02 -0.3897333E-02 0.1553221E-02
104 1.825541 -1.763093 -1.738143 0.1412955E-01 0.6700991E-01 0.3347891E-02 0.8492224E+00 -0.1373702E+01 0.1353941E-01 -0.1032635E-01 0.3213063E-02
106 0.010055 -2.930632 0.068801 0.4977970E-02 0.2020259E-01 0.4540695E-03 0.4950243E+00 -0.2613752E+01 0.3783798E-02 -0.2516947E-02 0.1266850E-02
110 1.289930 2.134197 -1.133911 0.2820571E-01 0.1075776E+00 0.1566823E-01 0.1674120E+01 -0.3675678E+01 0.2543367E-01 -0.2397295E-01 0.1460726E-02
112 1.736211 1.749134 1.727079 0.1237144E-01 0.6206803E-01 0.2566187E-02 0.7347035E+00 -0.1249362E+01 0.1224474E-01 -0.8972469E-02 0.3272269E-02
113 1.289129 1.120711 -2.160779 0.2849642E-01 0.1107686E+00 0.1699807E-01 0.1653918E+01 -0.4290183E+01 0.2609485E-01 -0.2449755E-01 0.1597293E-02
116 2.938833 -0.165843 0.182760 0.5638285E-02 0.2341715E-01 0.6165943E-03 0.5256027E+00 -0.2683248E+01 0.4415696E-02 -0.2977105E-02 0.1438591E-02
118 1.230031 -1.184792 2.155521 0.2715949E-01 0.1023228E+00 0.1414908E-01 0.1652635E+01 -0.3608327E+01 0.2409972E-01 -0.2261875E-01 0.1480972E-02
124 2.940611 0.157916 -0.137658 0.5666063E-02 0.2364486E-01 0.6500765E-03 0.5248221E+00 -0.3283314E+01 0.4457866E-02 -0.3004517E-02 0.1453349E-02
131 -1.239433 1.225157 2.205662 0.2852877E-01 0.1091721E+00 0.1636523E-01 0.1681279E+01 -0.3938898E+01 0.2584322E-01 -0.2439341E-01 0.1449809E-02
136 0.249050 -1.527194 -1.659157 0.5916350E-02 0.2303555E-01 0.5746325E-03 0.5789454E+00 -0.2179041E+01 0.4394939E-02 -0.3030990E-02 0.1363949E-02
139 1.212263 -2.198553 1.157104 0.2917975E-01 0.1139586E+00 0.1815714E-01 0.1672382E+01 -0.4562652E+01 0.2693402E-01 -0.2537840E-01 0.1555622E-02
142 -0.341565 -1.080128 -2.597006 0.4020149E-02 0.1600300E-01 0.1882597E-03 0.4376720E+00 -0.1317067E+01 0.2959003E-02 -0.1917255E-02 0.1041747E-02
154 -0.249360 -2.244819 -1.085747 0.7568005E-02 0.2994557E-01 0.9410448E-03 0.6712995E+00 -0.1966753E+01 0.5828530E-02 -0.4170668E-02 0.1657862E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 -2.993317 0.884844 2.037922 0.1425707E+00 0.5649238E+00 0.1079786E+01 0.4746141E+01 0.4925970E-01 0.2058710E+00 -0.2705110E+00 -0.6464001E-01
58 -1.793800 -0.536813 2.809783 0.1484828E+00 0.6267015E+00 0.1254731E+01 0.4578039E+01 0.1533668E-01 0.2239946E+00 -0.2913138E+00 -0.6731921E-01
59 -2.793861 1.760757 -0.535068 0.1966992E+00 0.8060377E+00 0.2222275E+01 0.5687595E+01 0.2119634E-01 0.3253569E+00 -0.4492044E+00 -0.1238475E+00
60 -3.010234 1.969574 0.895854 0.1378972E+00 0.5365775E+00 0.9942012E+00 0.4726861E+01 0.3398007E-01 0.1951099E+00 -0.2560754E+00 -0.6096552E-01
61 -2.000925 -3.084602 -0.736463 0.1510515E+00 0.5634158E+00 0.1181317E+01 0.5239932E+01 0.1171662E+00 0.2169135E+00 -0.2929730E+00 -0.7605954E-01
62 -3.035731 -1.999854 -0.882114 0.1557036E+00 0.6090891E+00 0.1300759E+01 0.5098358E+01 0.7309701E-01 0.2309046E+00 -0.3095369E+00 -0.7863232E-01
64 -1.803693 -1.671384 -0.519615 0.6260506E-01 0.2431458E+00 0.1637172E+00 0.2797449E+01 0.1261822E-01 0.6886546E-01 -0.7694448E-01 -0.8079015E-02
75 -0.037902 0.024951 2.928828 0.6012397E-02 0.2434043E-01 0.8337820E-03 0.5628132E+00 0.2525292E+01 0.4627534E-02 -0.3169962E-02 0.1457573E-02
77 -0.447928 0.376838 0.390425 0.1355816E+00 0.7076093E+00 0.1535809E+01 0.3484611E+01 0.3873622E-02 0.2206742E+00 -0.2644460E+00 -0.4377185E-01
80 -0.556817 1.736343 -2.731945 0.1541774E+00 0.6620578E+00 0.1385064E+01 0.4614078E+01 0.1825687E-01 0.2376257E+00 -0.3097370E+00 -0.7211127E-01
84 0.535725 1.780676 2.741491 0.1436369E+00 0.6056803E+00 0.1165140E+01 0.4482084E+01 0.1153279E-01 0.2140596E+00 -0.2766992E+00 -0.6263955E-01
85 -0.556461 2.744358 -1.751458 0.1514236E+00 0.6324367E+00 0.1293690E+01 0.4687256E+01 0.1561230E-01 0.2289225E+00 -0.2997358E+00 -0.7081329E-01
88 0.546209 2.774631 1.787450 0.1359877E+00 0.5705351E+00 0.1036717E+01 0.4343401E+01 0.1009403E-01 0.1983418E+00 -0.2540498E+00 -0.5570802E-01
89 -0.067262 3.116240 -3.148851 0.2396072E+00 0.9009563E+00 0.3153849E+01 0.7069835E+01 0.1651122E-02 0.4155599E+00 -0.6058807E+00 -0.1903208E+00
91 0.041464 2.940633 -0.016635 0.6045345E-02 0.2442400E-01 0.8514855E-03 0.5660198E+00 0.2165875E+01 0.4646685E-02 -0.3187372E-02 0.1459314E-02
92 0.062314 3.172671 3.184342 0.2392588E+00 0.8933427E+00 0.3128017E+01 0.7112817E+01 0.4859269E-02 0.4136481E+00 -0.6039605E+00 -0.1903124E+00
93 -0.547353 1.708411 1.719548 0.5275146E-01 0.2043887E+00 0.1088078E+00 0.2501577E+01 0.1655733E-01 0.5536869E-01 -0.5964022E-01 -0.4271525E-02
99 0.325466 0.361495 -0.409046 0.1371554E+00 0.7167750E+00 0.1575897E+01 0.3506860E+01 0.2984845E-02 0.2241971E+00 -0.2692004E+00 -0.4500331E-01
103 1.716946 -2.824946 -0.628596 0.2037170E+00 0.8007201E+00 0.2307561E+01 0.6069847E+01 0.5601975E-02 0.3359637E+00 -0.4717474E+00 -0.1357837E+00
105 1.905024 -3.012307 0.824988 0.1314211E+00 0.5122092E+00 0.8976629E+00 0.4570258E+01 0.2953710E-01 0.1829069E+00 -0.2377615E+00 -0.5485459E-01
107 -0.234025 -1.311273 -3.371732 0.5849598E-02 0.2300301E-01 0.9638773E-03 0.5689036E+00 0.1111280E+00 0.4379105E-02 -0.3007458E-02 0.1371647E-02
108 0.185768 -1.177075 -1.878600 0.6172704E-02 0.2426878E-01 0.8814280E-03 0.5897813E+00 0.7222208E+00 0.4641182E-02 -0.3215171E-02 0.1426012E-02
109 1.614567 -1.749238 0.462534 0.5135608E-01 0.1944657E+00 0.9991637E-01 0.2514335E+01 0.7795793E-02 0.5278395E-01 -0.5695148E-01 -0.4167524E-02
111 1.683815 1.690820 -0.519974 0.4475012E-01 0.1675923E+00 0.7042957E-01 0.2319260E+01 0.9549075E-02 0.4412747E-01 -0.4635687E-01 -0.2229395E-02
114 1.984543 2.969438 -0.854264 0.1439071E+00 0.5677470E+00 0.1100424E+01 0.4796546E+01 0.3942610E-01 0.2080922E+00 -0.2742476E+00 -0.6615545E-01
115 1.785992 2.772474 0.565191 0.1485192E+00 0.6286523E+00 0.1259785E+01 0.4565694E+01 0.1428598E-01 0.2243685E+00 -0.2915739E+00 -0.6720539E-01
117 2.960379 -0.885891 1.970196 0.1708070E+00 0.6693271E+00 0.1584120E+01 0.5413576E+01 0.5626791E-01 0.2625317E+00 -0.3577317E+00 -0.9519994E-01
119 1.898484 -0.596581 -2.809344 0.1553706E+00 0.5968452E+00 0.1285849E+01 0.5184414E+01 0.1119112E+00 0.2284031E+00 -0.3075948E+00 -0.7919175E-01
120 2.797352 -0.553852 -1.784905 0.1416470E+00 0.5873968E+00 0.1115714E+01 0.4515374E+01 0.1391048E-01 0.2084126E+00 -0.2699761E+00 -0.6156344E-01
121 2.942758 0.020951 -0.000664 0.5688647E-02 0.2311293E-01 0.7430170E-03 0.5404718E+00 0.3346817E+01 0.4372651E-02 -0.2967069E-02 0.1405582E-02
123 2.895673 -2.007373 0.809435 0.1007674E+00 0.4011632E+00 0.5031579E+00 0.3748227E+01 0.3388302E-02 0.1295126E+00 -0.1587345E+00 -0.2922184E-01
125 1.673199 -0.568403 1.681027 0.4527554E-01 0.1710713E+00 0.7311068E-01 0.2316731E+01 0.2293865E-01 0.4502546E-01 -0.4728311E-01 -0.2257647E-02
126 3.261148 -0.016578 -3.169275 0.2407554E+00 0.8850645E+00 0.3131565E+01 0.7254348E+01 0.3159265E-02 0.4150343E+00 -0.6088025E+00 -0.1937682E+00
127 3.167943 0.025444 3.166960 0.2403046E+00 0.8858612E+00 0.3127737E+01 0.7225218E+01 0.5051227E-02 0.4143327E+00 -0.6072002E+00 -0.1928674E+00
128 -3.200717 3.144042 -0.056511 0.2360799E+00 0.8807057E+00 0.3033456E+01 0.7055817E+01 0.1055797E-01 0.4057051E+00 -0.5912337E+00 -0.1855286E+00
129 -1.733783 1.680089 0.535981 0.5265886E-01 0.2010878E+00 0.1064547E+00 0.2535206E+01 0.1369030E-01 0.5475625E-01 -0.5924056E-01 -0.4484307E-02
130 -1.794387 2.743847 -0.544671 0.1309744E+00 0.5441253E+00 0.9460566E+00 0.4277844E+01 0.9574166E-02 0.1876744E+00 -0.2393174E+00 -0.5164303E-01
132 -0.861584 2.989505 1.990168 0.1590369E+00 0.6220161E+00 0.1354850E+01 0.5171795E+01 0.5095478E-01 0.2377085E+00 -0.3199130E+00 -0.8220449E-01
133 -1.988275 2.954431 0.860744 0.1137791E+00 0.4532414E+00 0.6588260E+00 0.4061825E+01 0.1575395E-01 0.1522480E+00 -0.1911857E+00 -0.3893769E-01
135 -0.867663 1.986546 3.014873 0.1417408E+00 0.5575000E+00 0.1062498E+01 0.4762774E+01 0.4134802E-01 0.2035519E+00 -0.2677289E+00 -0.6417694E-01
137 0.315690 -0.427537 0.365400 0.1373883E+00 0.7189865E+00 0.1586648E+01 0.3505974E+01 0.1567581E-02 0.2248623E+00 -0.2699779E+00 -0.4511563E-01
138 1.099832 -2.270989 -2.004585 0.4619859E-01 0.1259242E+00 0.8831903E-01 0.3255005E+01 0.1583395E-01 0.3806587E-01 -0.4465069E-01 -0.6584815E-02
140 0.829618 -1.969588 3.000716 0.1408642E+00 0.5606112E+00 0.1057815E+01 0.4687621E+01 0.4094162E-01 0.2029324E+00 -0.2657120E+00 -0.6277960E-01
141 1.101607 -1.741867 -2.572691 0.3076113E+00 -0.1542594E+01 0.5245641E+01 -0.6261792E+01 0.3373093E-02 0.1453762E+00 -0.6764009E+00 -0.5310247E+00
143 1.711421 0.510390 -1.716419 0.4457965E-01 0.1674831E+00 0.7006961E-01 0.2306056E+01 0.1584924E-01 0.4400657E-01 -0.4614237E-01 -0.2135803E-02
144 0.038156 -1.972724 -1.038686 0.7957894E-02 0.3038229E-01 0.1480721E-02 0.7194316E+00 0.6390665E+00 0.5974465E-02 -0.4353356E-02 0.1621108E-02
145 1.776473 0.525624 2.731433 0.1338255E+00 0.5639268E+00 0.9987905E+00 0.4278472E+01 0.9924941E-02 0.1945188E+00 -0.2480560E+00 -0.5353715E-01
146 2.015318 0.842373 -2.987030 0.1501027E+00 0.5904445E+00 0.1206229E+01 0.4947830E+01 0.4456700E-01 0.2201332E+00 -0.2926553E+00 -0.7252208E-01
147 3.084212 -3.217993 -0.113291 0.2359386E+00 0.8786380E+00 0.3030413E+01 0.7065366E+01 0.1213052E-01 0.4051022E+00 -0.5905448E+00 -0.1854426E+00
148 -1.742660 0.440957 -2.806028 0.1323699E+00 0.5561771E+00 0.9880162E+00 0.4259731E+01 0.1084514E-01 0.1914114E+00 -0.2437785E+00 -0.5236710E-01
149 -2.074629 -0.949160 -3.234726 0.2340313E+00 0.8954669E+00 0.3037965E+01 0.6839433E+01 0.1725558E-01 0.4044314E+00 -0.5849961E+00 -0.1805647E+00
151 -1.744943 -0.604586 -1.747483 0.6609738E-01 0.2591741E+00 0.1895630E+00 0.2872954E+01 0.2791929E-01 0.7422048E-01 -0.8364744E-01 -0.9426957E-02
152 -2.776173 -0.531442 1.826483 0.1458370E+00 0.6108661E+00 0.1198146E+01 0.4558058E+01 0.1099311E-01 0.2178261E+00 -0.2829358E+00 -0.6510963E-01
153 -0.789403 -3.436651 -1.303035 0.3123533E+00 -0.1606425E+01 0.5464045E+01 -0.6168264E+01 0.1994894E-02 0.1451313E+00 -0.6918689E+00 -0.5467375E+00
155 -0.569551 -1.774552 2.794827 0.1344142E+00 0.5611604E+00 0.1002731E+01 0.4331131E+01 0.9837928E-02 0.1947959E+00 -0.2493017E+00 -0.5450578E-01
156 0.484966 -1.725077 1.692389 0.5244710E-01 0.2008709E+00 0.1057794E+00 0.2520956E+01 0.8413931E-02 0.5457793E-01 -0.5893813E-01 -0.4360207E-02
157 2.719525 -1.806302 -0.593788 0.1396452E+00 0.5785716E+00 0.1084210E+01 0.4476783E+01 0.1106199E-01 0.2043511E+00 -0.2640593E+00 -0.5970818E-01
158 3.016739 0.856357 -1.960623 0.1368055E+00 0.5525005E+00 0.1005997E+01 0.4530227E+01 0.3182197E-01 0.1963731E+00 -0.2546211E+00 -0.5824798E-01
159 2.992302 1.975401 -0.828773 0.1451243E+00 0.5753699E+00 0.1127167E+01 0.4799905E+01 0.3425452E-01 0.2109667E+00 -0.2780909E+00 -0.6712422E-01
160 -3.249374 -3.109377 0.078803 0.2393950E+00 0.9136487E+00 0.3189194E+01 0.6961332E+01 0.2725023E-02 0.4172836E+00 -0.6061551E+00 -0.1888715E+00
161 -2.977439 -0.982251 -2.046749 0.1301875E+00 0.4986574E+00 0.8718627E+00 0.4621250E+01 0.3388419E-01 0.1791271E+00 -0.2335898E+00 -0.5446274E-01
162 -3.176851 0.024557 -3.150486 0.2298260E+00 0.8690291E+00 0.2900125E+01 0.6837712E+01 0.2614745E-01 0.3924286E+00 -0.5676000E+00 -0.1751714E+00
163 -2.733237 0.462793 -1.819213 0.6932028E-01 0.2886211E+00 0.2299237E+00 0.2792880E+01 0.8290488E-02 0.8169034E-01 -0.9122542E-01 -0.9535079E-02
164 -3.177272 -0.042654 3.223073 0.2405483E+00 0.8959963E+00 0.3158822E+01 0.7155570E+01 0.1244622E-02 0.4164729E+00 -0.6089467E+00 -0.1924738E+00
165 -1.717224 0.538272 1.738340 0.5167361E-01 0.1972754E+00 0.1014483E+00 0.2504118E+01 0.8492554E-02 0.5346261E-01 -0.5760637E-01 -0.4143753E-02
166 -0.598776 -2.743151 1.828818 0.1564484E+00 0.6626592E+00 0.1413004E+01 0.4723618E+01 0.2343026E-01 0.2408661E+00 -0.3160674E+00 -0.7520127E-01
167 -0.075456 -3.173674 3.193063 0.2402370E+00 0.8967840E+00 0.3154942E+01 0.7133869E+01 0.2510777E-02 0.4160281E+00 -0.6078603E+00 -0.1918321E+00
168 -0.000930 -3.269895 -1.259928 0.3885980E-01 0.1144241E+00 0.6530735E-01 0.2684912E+01 0.1491120E-02 0.3187145E-01 -0.3513689E-01 -0.3265435E-02
169 0.497601 1.660184 -1.685397 0.5752220E-01 0.2205943E+00 0.1319338E+00 0.2677594E+01 0.9594495E-02 0.6137663E-01 -0.6760469E-01 -0.6228059E-02
170 2.764445 1.789872 0.571357 0.1474000E+00 0.6226478E+00 0.1239348E+01 0.4551975E+01 0.1110440E-01 0.2218695E+00 -0.2880771E+00 -0.6620757E-01
171 -2.795611 -1.756486 0.573007 0.1344095E+00 0.5632227E+00 0.1005506E+01 0.4315020E+01 0.9286401E-02 0.1951337E+00 -0.2494617E+00 -0.5432800E-01
172 -1.840074 -2.726763 0.589246 0.1279690E+00 0.5382919E+00 0.9116998E+00 0.4160094E+01 0.1909236E-01 0.1830214E+00 -0.2314697E+00 -0.4844838E-01
173 1.955153 -0.871394 2.989929 0.1422941E+00 0.5599901E+00 0.1073750E+01 0.4772482E+01 0.3398448E-01 0.2046876E+00 -0.2693777E+00 -0.6469011E-01
174 0.859097 2.943242 -1.961725 0.1371956E+00 0.5441547E+00 0.9962216E+00 0.4621585E+01 0.3912174E-01 0.1954782E+00 -0.2549177E+00 -0.5943950E-01
175 -1.976764 0.875108 3.031864 0.1399573E+00 0.5507901E+00 0.1031338E+01 0.4720117E+01 0.4039480E-01 0.2001231E+00 -0.2625487E+00 -0.6242556E-01
176 3.172572 3.181154 0.078786 0.2418091E+00 0.8900447E+00 0.3166311E+01 0.7266452E+01 0.1370503E-02 0.4178186E+00 -0.6131260E+00 -0.1953074E+00
177 0.864324 1.936181 -2.958794 0.1288085E+00 0.5068104E+00 0.8596927E+00 0.4466924E+01 0.3457093E-01 0.1787969E+00 -0.2308912E+00 -0.5209428E-01
178 2.764702 0.539040 1.784324 0.1383839E+00 0.5829466E+00 0.1081008E+01 0.4376499E+01 0.1186355E-01 0.2034605E+00 -0.2611843E+00 -0.5772384E-01
179 0.833110 -2.991978 1.991791 0.1483801E+00 0.5834727E+00 0.1171322E+01 0.4911552E+01 0.5386004E-01 0.2166520E+00 -0.2874358E+00 -0.7078379E-01
180 -0.513020 -0.397751 -0.398823 0.1436121E+00 0.7768105E+00 0.1797773E+01 0.3493679E+01 0.3152566E-01 0.2425487E+00 -0.2908947E+00 -0.4834607E-01

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
68 -1.130841 -1.076093 1.144053 0.5257614E-02 0.2082396E-01 0.1521842E-03 0.5260548E+00 -0.1238953E+00 0.3927099E-02 -0.2648209E-02 0.1278891E-02
74 -0.004625 -0.033431 2.290516 0.4973346E-02 0.2067293E-01 0.1883823E-03 0.4830132E+00 -0.2672209E+00 0.3861542E-02 -0.2554852E-02 0.1306690E-02
76 -1.139269 1.093467 -1.097078 0.5339983E-02 0.2103996E-01 0.1545319E-03 0.5343199E+00 -0.2107245E+00 0.3975080E-02 -0.2690169E-02 0.1284911E-02
82 -0.004940 2.284560 0.033059 0.4922551E-02 0.2047210E-01 0.1826274E-03 0.4794770E+00 -0.2846006E+00 0.3821013E-02 -0.2524000E-02 0.1297013E-02
96 2.273785 -0.010756 0.023643 0.4606787E-02 0.1913115E-01 0.1583047E-03 0.4594118E+00 -0.2605779E+00 0.3554737E-02 -0.2326686E-02 0.1228051E-02
101 1.076521 1.072551 1.053078 0.4763886E-02 0.1893650E-01 0.1273792E-03 0.4908128E+00 -0.1853098E+00 0.3543344E-02 -0.2352564E-02 0.1190780E-02
122 -0.126750 -2.362643 -0.111254 0.4280931E-02 0.1748605E-01 0.1361092E-03 0.4447866E+00 -0.2193118E+00 0.3238408E-02 -0.2105301E-02 0.1133106E-02
134 0.909015 -1.121712 -1.221865 0.4370769E-02 0.1693323E-01 0.1255045E-03 0.4754845E+00 -0.5042127E+00 0.3157685E-02 -0.2082060E-02 0.1075624E-02
150 -2.395562 0.045346 0.076236 0.5339831E-02 0.2240606E-01 0.2497146E-03 0.5017185E+00 -0.3124995E+00 0.4202741E-02 -0.2803966E-02 0.1398774E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 156 1 13 2.364022 2.364673 27
2 155 1 24 1.956826 1.957191 25
3 166 1 26 1.895688 1.896134 25
4 140 1 33 1.948306 1.948897 25
5 179 1 39 1.928888 1.929416 23
6 167 1 41 1.742755 1.742763 22
7 137 2 13 1.657389 1.657398 22
8 180 2 14 1.637919 1.637990 20
9 99 2 15 1.657972 1.657980 22
10 77 2 16 1.662108 1.662115 25
11 169 3 15 2.326217 2.326821 27
12 80 3 23 1.899343 1.899724 28
13 85 3 25 1.909866 1.910301 23
14 177 3 34 1.985313 1.985868 23
15 174 3 40 1.959565 1.960100 23
16 89 3 43 1.743761 1.743773 23
17 93 4 16 2.359230 2.359923 27
18 84 4 22 1.930473 1.930859 23
19 88 4 27 1.951189 1.951533 23
20 135 4 35 1.946740 1.947262 24
21 132 4 38 1.903187 1.903700 24
22 92 4 44 1.744312 1.744325 27
23 109 5 13 2.373327 2.373974 30
24 157 5 18 1.941880 1.942199 23
25 103 5 28 1.804606 1.804718 24
26 123 5 29 2.084855 2.085345 27
27 105 5 39 1.977033 1.977590 24
28 147 5 45 1.749872 1.749886 22
29 111 6 15 2.433408 2.434031 27
30 170 6 20 1.919185 1.919606 26
31 115 6 27 1.916327 1.916771 26
32 159 6 31 1.936963 1.937484 23
33 114 6 40 1.941054 1.941622 25
34 176 6 46 1.740548 1.740557 23
35 129 7 16 2.363398 2.363943 27
36 59 7 19 1.811744 1.812082 22
37 130 7 25 1.966504 1.966820 25
38 60 7 32 1.958224 1.958710 23
39 133 7 38 2.035862 2.036367 25
40 128 7 47 1.749586 1.749600 23
41 64 8 14 2.285693 2.286522 28
42 171 8 17 1.956221 1.956646 23
43 172 8 26 1.975538 1.975919 23
44 62 8 30 1.910540 1.911087 23
45 61 8 37 1.929402 1.930491 23
46 160 8 48 1.743551 1.743567 21
47 151 9 14 2.257591 2.258458 27
48 163 9 19 2.224237 2.224599 26
49 148 9 23 1.958837 1.959198 23
50 161 9 30 1.981660 1.982216 25
51 149 9 36 1.752304 1.752311 22
52 162 9 49 1.759869 1.759895 23
53 165 10 16 2.371317 2.371957 27
54 152 10 17 1.924963 1.925417 25
55 58 10 24 1.916746 1.917150 23
56 56 10 32 1.944465 1.945017 23
57 175 10 35 1.952189 1.952724 23
58 164 10 50 1.742331 1.742339 22
59 125 11 13 2.427104 2.427749 27
60 178 11 20 1.943533 1.943906 23
61 145 11 22 1.958519 1.958899 23
62 117 11 29 1.874392 1.874849 26
63 173 11 33 1.944764 1.945261 23
64 127 11 51 1.742889 1.742901 23
65 143 12 15 2.433920 2.434453 28
66 120 12 18 1.936537 1.937040 27
67 119 12 21 1.914928 1.916198 28
68 158 12 31 1.958882 1.959408 23
69 146 12 34 1.924279 1.924800 23
70 126 12 42 1.742253 1.742258 21
71 108 14 21 3.261043 3.329562 37
72 144 14 28 3.105043 3.106722 33
73 121 18 20 3.235418 3.240012 35
74 107 21 36 3.145095 3.149533 35
75 141 21 52 1.006063 1.006158 20
76 75 22 24 3.210049 3.215576 35
77 91 25 27 3.204153 3.210355 35
78 138 28 52 1.692308 1.697916 25
79 168 28 53 1.746849 1.748147 24
80 153 37 53 1.003427 1.003540 22

Timing

Factor
Cpu 51224.69
System 415.07
Elapsed 52609.95


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