GENERAL INFO

Title: /Mo Mo09O37-14H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115562
Program: ADF 2019
Author: Buils, Jordi
Formula: H14Mo9O37
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

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

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -282.5701 eV
Kinetic Energy -66.4706 eV
Coulomb (Steric+OrbInt) Energy 291.6249 eV
XC Energy -332.1612 eV
Solvation -43.0300 eV
Total Bonding Energy -432.6070 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000040948
Orthogonalized Fragments: 0.00031242985757
SCF: 0.00018823975301

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
6.10176922 -77.50855470 20.13640422 80.31365023

Quadrupole moment

XX YY ZZ XY XZ YZ
222.62005903 96.12718434 34.57928762 -24.60770894 68.16965423 -198.01235010

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 7.036915 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 47.764 40.526 241.604 329.894
Internal Energy (kcal.mol-1): 0.889 0.889 201.544 203.321
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 219.625 225.586
G (kJ.mol-1 // kcal.mol-1) -41298.6 // -9870.6

QTAIM

Geometry in the CP search

Atom x y z
Mo 1.980104 1.041519 -2.409557
Mo 0.015626 -0.559969 0.067149
Mo 0.891245 1.541510 5.698164
Mo 0.990239 2.362061 -5.999942
Mo 0.315552 2.874585 -0.171276
Mo -1.521905 2.962898 -3.078770
Mo -2.450550 5.390035 0.070873
Mo 2.244380 1.116387 2.062032
Mo -0.434250 3.891358 3.041555
H -0.568298 5.232636 -2.292859
H 1.668188 4.260103 4.876075
H -2.704423 2.959904 1.775996
H -1.772039 1.690589 1.744722
H 0.078807 5.741878 -0.441682
H 2.866552 3.629160 5.690348
H 2.287636 3.508030 -3.686730
H -1.261551 0.613584 -2.241360
H 3.425465 2.569546 0.407642
H 0.902100 4.294064 -3.805028
H 3.298479 1.008557 5.760486
H 3.017152 -0.955849 1.028012
H 2.575947 -1.091973 -1.178210
H 1.794832 -2.631295 -0.043097
O -0.672941 4.308879 1.186967
O -0.964820 -1.956097 0.484999
O 3.227508 2.284836 -2.536224
O 2.701745 1.273356 6.491502
O 2.740930 2.178510 -6.248581
O -0.142138 2.450376 4.369973
O 3.530163 2.470602 1.377624
O 1.597734 1.249263 -0.227705
O -0.706235 6.107601 -0.898895
O 0.139689 -0.545956 -1.743590
O 0.917617 -0.172103 1.933132
O 0.978918 4.874515 3.493061
O 1.478016 0.796369 -4.099538
O 0.428876 -0.118661 5.387084
O -2.198757 2.315254 2.393766
O 2.474274 1.353613 3.802228
O -2.606587 6.719954 1.232174
O 0.794939 2.478799 1.748532
O 0.277385 0.950635 -6.808892
O 2.976737 -0.524577 -1.970418
O 3.534704 -0.246788 1.541715
O 0.059130 1.940127 7.184110
O 0.538353 3.728939 -7.036797
O -1.769316 4.740261 3.786517
O -1.032908 0.902234 0.353641
O 1.478719 4.128869 -0.482208
O 0.409163 2.189936 -2.075534
O -0.740665 2.575045 -4.682327
O 1.955324 -1.670652 0.024799
O -3.148262 3.455868 -3.464889
O -2.039100 1.126360 -2.586123
O -0.524942 4.716666 -3.172524
O -1.362694 3.408068 -1.031615
O -3.444327 5.867960 -1.312984
O -3.401616 4.041384 0.830382
O 1.904688 3.793620 5.735932
O 1.715110 3.981661 -4.339643

Total CPs

Type CP Number
3,-3 60
3,+1 26
3,-1 84
3,+3 1

CP type: (3,-3) Atom

CP # x y z rho
1 1.980104 1.041519 -2.409557 0.1242822E+06
2 0.015626 -0.559969 0.067149 0.1242819E+06
3 0.891245 1.541510 5.698164 0.1242823E+06
4 0.990239 2.362061 -5.999942 0.1242821E+06
5 0.315552 2.874585 -0.171276 0.1242811E+06
6 -1.521905 2.962898 -3.078770 0.1242819E+06
7 -2.450550 5.390035 0.070873 0.1242821E+06
8 2.244380 1.116387 2.062032 0.1242819E+06
9 -0.434250 3.891358 3.041555 0.1242821E+06
10 -0.568298 5.232636 -2.292859 0.4195054E+00
11 1.668188 4.260103 4.876075 0.4338327E+00
12 -2.704423 2.959904 1.775996 0.4168845E+00
13 -1.772039 1.690589 1.744722 0.4471568E+00
14 0.078807 5.741878 -0.441682 0.4747826E+00
15 2.866552 3.629160 5.690348 0.4716293E+00
16 2.287636 3.508030 -3.686730 0.4562738E+00
17 -1.261551 0.613584 -2.241360 0.4486339E+00
18 3.425465 2.569546 0.407642 0.4669534E+00
19 0.902100 4.294064 -3.805028 0.4171156E+00
20 3.298479 1.008557 5.760486 0.4686278E+00
21 3.017152 -0.955849 1.028012 0.4231451E+00
22 2.575947 -1.091973 -1.178210 0.3921239E+00
23 1.794832 -2.631295 -0.043097 0.4743741E+00
24 -0.672941 4.308879 1.186967 0.3191165E+03
25 -0.964820 -1.956097 0.484999 0.3194139E+03
26 3.227508 2.284836 -2.536224 0.3194019E+03
27 2.701745 1.273356 6.491502 0.3188140E+03
28 2.740930 2.178510 -6.248581 0.3193341E+03
29 -0.142138 2.450376 4.369973 0.3189979E+03
30 3.530163 2.470602 1.377624 0.3188430E+03
31 1.597734 1.249263 -0.227705 0.3190354E+03
32 -0.706235 6.107601 -0.898895 0.3187677E+03
33 0.139689 -0.545956 -1.743590 0.3192823E+03
34 0.917617 -0.172103 1.933132 0.3192370E+03
35 0.978918 4.874515 3.493061 0.3193323E+03
36 1.478016 0.796369 -4.099538 0.3193479E+03
37 0.428876 -0.118661 5.387084 0.3194423E+03
38 -2.198757 2.315254 2.393766 0.3185892E+03
39 2.474274 1.353613 3.802228 0.3193303E+03
40 -2.606587 6.719954 1.232174 0.3193372E+03
41 0.794939 2.478799 1.748532 0.3190364E+03
42 0.277385 0.950635 -6.808892 0.3193354E+03
43 2.976737 -0.524577 -1.970418 0.3188690E+03
44 3.534704 -0.246788 1.541715 0.3188633E+03
45 0.059130 1.940127 7.184110 0.3194460E+03
46 0.538353 3.728939 -7.036797 0.3193426E+03
47 -1.769316 4.740261 3.786517 0.3194642E+03
48 -1.032908 0.902234 0.353641 0.3192654E+03
49 1.478719 4.128869 -0.482208 0.3195370E+03
50 0.409163 2.189936 -2.075534 0.3190540E+03
51 -0.740665 2.575045 -4.682327 0.3191553E+03
52 1.955324 -1.670652 0.024799 0.3186754E+03
53 -3.148262 3.455868 -3.464889 0.3194694E+03
54 -2.039100 1.126360 -2.586123 0.3188258E+03
55 -0.524942 4.716666 -3.172524 0.3187648E+03
56 -1.362694 3.408068 -1.031615 0.3191562E+03
57 -3.444327 5.867960 -1.312984 0.3193553E+03
58 -3.401616 4.041384 0.830382 0.3192066E+03
59 1.904688 3.793620 5.735932 0.3185726E+03
60 1.715110 3.981661 -4.339643 0.3185490E+03

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
61 -2.678207 4.414724 -1.994016 0.4315645E-02 0.1568228E-01 0.2096505E-03 0.5026668E+00 -0.1517601E+01 0.2942170E-02 -0.1963770E-02 0.9783998E-03
65 -1.991112 5.463766 2.269478 0.4560996E-02 0.1731670E-01 0.3527139E-03 0.4991688E+00 -0.3488375E+01 0.3246282E-02 -0.2163389E-02 0.1082894E-02
69 -0.733445 2.071159 1.568567 0.8902056E-02 0.3496668E-01 0.1089279E-02 0.7535453E+00 -0.1592169E+01 0.6925653E-02 -0.5109638E-02 0.1816016E-02
71 -0.343534 0.889807 -2.060734 0.1195428E-01 0.4780773E-01 0.1907988E-02 0.9008531E+00 -0.1490618E+01 0.9762444E-02 -0.7572956E-02 0.2189488E-02
75 1.019609 2.050065 3.330490 0.8066909E-02 0.3322423E-01 0.7966327E-03 0.6729821E+00 -0.1343216E+01 0.6469009E-02 -0.4631961E-02 0.1837048E-02
76 -0.919920 4.697069 -1.527953 0.1383731E-01 0.5710818E-01 0.3006723E-02 0.9623522E+00 -0.1640392E+01 0.1180795E-01 -0.9338864E-02 0.2469091E-02
77 1.046653 0.430719 -1.273322 0.2124229E-01 0.7025614E-01 0.5254032E-02 0.1598078E+01 -0.1921602E+01 0.1638747E-01 -0.1521091E-01 0.1176563E-02
81 0.085563 4.806193 -0.068696 0.1137188E-01 0.4566582E-01 0.1494168E-02 0.8677785E+00 -0.1336349E+01 0.9262128E-02 -0.7107803E-02 0.2154326E-02
89 0.070995 3.333620 1.271337 0.3714595E-01 0.1499838E+00 0.3244986E-01 0.1900004E+01 -0.5575863E+01 0.3687105E-01 -0.3624614E-01 0.6249077E-03
90 0.364879 1.912939 -3.690132 0.7750089E-02 0.3344853E-01 0.7787409E-03 0.6252888E+00 -0.1308454E+01 0.6446212E-02 -0.4530293E-02 0.1915919E-02
91 -1.988580 3.654952 1.446472 0.1229075E-01 0.5217292E-01 0.2395570E-02 0.8645674E+00 -0.1570822E+01 0.1057494E-01 -0.8106660E-02 0.2468285E-02
92 0.887896 3.582715 4.554462 0.1115687E-01 0.4902847E-01 0.2091117E-02 0.7829527E+00 -0.1554415E+01 0.9770870E-02 -0.7284621E-02 0.2486249E-02
96 1.107352 0.408689 0.702823 0.2523670E-01 0.8843736E-01 0.9715557E-02 0.1691863E+01 -0.2513159E+01 0.2097389E-01 -0.1983844E-01 0.1135453E-02
97 1.305066 2.944803 -3.151512 0.7513484E-02 0.2988781E-01 0.1164728E-02 0.6645404E+00 -0.7724677E+01 0.5808870E-02 -0.4145788E-02 0.1663082E-02
98 1.177354 1.612709 -1.309693 0.4017373E-01 0.1629504E+00 0.3354208E-01 0.1992789E+01 -0.2736539E+01 0.4068864E-01 -0.4063968E-01 0.4895688E-04
101 0.231103 1.282479 0.020871 0.2493793E-01 0.8425236E-01 0.9157954E-02 0.1740998E+01 -0.2754186E+01 0.2015386E-01 -0.1924463E-01 0.9092296E-03
105 -1.432046 4.285585 0.027537 0.2171053E-01 0.8315554E-01 0.5661294E-02 0.1400144E+01 -0.1473604E+01 0.1871050E-01 -0.1663211E-01 0.2078389E-02
107 1.444654 1.674556 0.958063 0.3265594E-01 0.1274147E+00 0.1828825E-01 0.1804391E+01 -0.2089283E+01 0.3081520E-01 -0.2977672E-01 0.1038478E-02
109 1.796411 2.399083 -3.874560 0.8042827E-02 0.3082867E-01 0.9942704E-03 0.7216716E+00 -0.1989474E+01 0.6065118E-02 -0.4423070E-02 0.1642048E-02
110 2.338077 2.974511 0.279387 0.7070681E-02 0.2840362E-01 0.8839747E-03 0.6319385E+00 -0.2648800E+01 0.5481827E-02 -0.3862747E-02 0.1619079E-02
123 1.553319 -0.780976 -1.289055 0.1247229E-01 0.5312941E-01 0.2430197E-02 0.8700048E+00 -0.1540525E+01 0.1078085E-01 -0.8279354E-02 0.2501499E-02
144 0.197456 3.575475 -4.089819 0.1177760E-01 0.5266853E-01 0.2652600E-02 0.7976698E+00 -0.1714562E+01 0.1052859E-01 -0.7890053E-02 0.2638541E-02
146 -0.663401 2.801971 -1.941748 0.3408805E-01 0.1406325E+00 0.1985492E-01 0.1756027E+01 -0.1775983E+01 0.3372851E-01 -0.3229891E-01 0.1429604E-02
148 0.016876 3.409224 1.710985 0.3667153E-01 0.1521317E+00 0.3023667E-01 0.1833475E+01 -0.3159658E+01 0.3697736E-01 -0.3592179E-01 0.1055573E-02
150 0.780501 3.270751 -3.172548 0.7337376E-02 0.3017920E-01 0.1054745E-02 0.6326158E+00 -0.2840474E+01 0.5825360E-02 -0.4105920E-02 0.1719440E-02
153 2.020891 -0.713595 1.150433 0.1440912E-01 0.6586092E-01 0.3431080E-02 0.8927181E+00 -0.1438575E+01 0.1342662E-01 -0.1038801E-01 0.3038608E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
62 -2.980203 5.645214 -0.671948 0.2076502E+00 0.8225773E+00 0.2401439E+01 0.6099912E+01 0.7962545E-02 0.3461649E+00 -0.4866855E+00 -0.1405206E+00
63 -0.614355 5.508940 -1.843998 0.5423406E-01 0.1238337E+00 0.1189480E+00 0.4324087E+01 0.2185662E-01 0.4295011E-01 -0.5494180E-01 -0.1199168E-01
64 -2.532896 6.102192 0.693450 0.2065993E+00 0.8021444E+00 0.2340202E+01 0.6202621E+01 0.2455141E-02 0.3409990E+00 -0.4814619E+00 -0.1404629E+00
66 -2.062871 5.555117 2.362179 0.4571711E-02 0.1717580E-01 0.4234245E-03 0.5052358E+00 0.2314532E+01 0.3224210E-02 -0.2154469E-02 0.1069741E-02
67 -1.766272 1.992415 -2.805336 0.1276538E+00 0.5093079E+00 0.8554295E+00 0.4378804E+01 0.1352330E+00 0.1778080E+00 -0.2282889E+00 -0.5048098E-01
68 -1.518909 1.434251 1.266795 0.3811067E-01 0.1169295E+00 0.6290544E-01 0.2543509E+01 0.3010350E-01 0.3188039E-01 -0.3452840E-01 -0.2648010E-02
70 -0.784031 0.210310 -2.055303 0.2875775E-01 0.9359916E-01 0.3306508E-01 0.1987312E+01 0.2537515E-01 0.2335031E-01 -0.2330082E-01 0.4948378E-04
72 -0.995836 3.882575 -3.099874 0.1145507E+00 0.4395923E+00 0.6454315E+00 0.4235380E+01 0.9731415E-01 0.1508421E+00 -0.1917861E+00 -0.4094400E-01
73 -0.568127 3.154178 -0.633651 0.1340035E+00 0.4790348E+00 0.8519674E+00 0.5047849E+01 0.1164126E+00 0.1805931E+00 -0.2414275E+00 -0.6083439E-01
74 -1.325167 3.072530 2.692437 0.4144174E-01 0.1576432E+00 0.6445955E-01 0.2169374E+01 0.4321094E-01 0.4052334E-01 -0.4163587E-01 -0.1112530E-02
78 0.450915 4.426355 -3.596669 0.5702496E-01 0.1318839E+00 0.1393566E+00 0.4414313E+01 0.3130073E-01 0.4623800E-01 -0.5950504E-01 -0.1326704E-01
79 -0.558549 5.115574 -2.487927 0.2966702E+00 -0.1433400E+01 0.4795965E+01 -0.6344082E+01 0.6689700E-02 0.1400003E+00 -0.6383508E+00 -0.4983504E+00
80 -1.876023 4.378756 -0.496364 0.3395050E-01 0.1329186E+00 0.4148573E-01 0.1845458E+01 0.9059793E-01 0.3237376E-01 -0.3151787E-01 0.8558943E-03
82 0.322567 4.413380 3.286272 0.2028767E+00 0.8057469E+00 0.2290479E+01 0.5990570E+01 0.2415251E-02 0.3354113E+00 -0.4693858E+00 -0.1339746E+00
83 0.096546 2.476549 -5.296747 0.7077975E-01 0.3137783E+00 0.2605585E+00 0.2659737E+01 0.8001710E-02 0.8707003E-01 -0.9569549E-01 -0.8625465E-02
84 0.370462 2.504204 -1.167005 0.1146187E+00 0.4118639E+00 0.6165264E+00 0.4525002E+01 0.1001904E+00 0.1462975E+00 -0.1896291E+00 -0.4333156E-01
85 0.569765 2.657363 0.835381 0.1160497E+00 0.4223931E+00 0.6365111E+00 0.4504392E+01 0.9962266E-01 0.1496749E+00 -0.1937515E+00 -0.4407659E-01
86 0.057046 3.362710 1.411139 0.3722022E-01 0.1533944E+00 0.3840342E-01 0.1863955E+01 0.6249852E+01 0.3747907E-01 -0.3660955E-01 0.8695247E-03
87 0.203261 3.147558 2.376756 0.5893884E-01 0.2525025E+00 0.1627812E+00 0.2436035E+01 0.8865981E-02 0.6771312E-01 -0.7230062E-01 -0.4587495E-02
88 -0.203544 3.608749 0.542069 0.7330209E-01 0.2662827E+00 0.2237538E+00 0.3322493E+01 0.4752724E-01 0.8124389E-01 -0.9591710E-01 -0.1467321E-01
93 1.247280 1.569104 -5.002749 0.3275572E-01 0.1341317E+00 0.4142467E-01 0.1722769E+01 0.3734343E-01 0.3198353E-01 -0.3043414E-01 0.1549393E-02
94 1.013378 -1.145896 0.048388 0.6855263E-01 0.2624170E+00 0.2050499E+00 0.3015284E+01 0.7577244E-01 0.7670539E-01 -0.8780654E-01 -0.1110115E-01
95 0.830311 0.368496 -0.081474 0.4498937E-01 0.1755731E+00 0.7562116E-01 0.2233598E+01 0.2892868E-01 0.4560218E-01 -0.4731108E-01 -0.1708899E-02
99 1.775577 1.144806 -1.277921 0.7057499E-01 0.2721659E+00 0.2144533E+00 0.3051623E+01 0.2660842E-01 0.7996713E-01 -0.9189279E-01 -0.1192566E-01
100 1.150858 1.639674 -2.219072 0.1266274E+00 0.4829706E+00 0.8085663E+00 0.4555874E+01 0.7761682E-01 0.1721765E+00 -0.2236103E+00 -0.5143384E-01
102 1.351297 3.176050 -5.122693 0.4229903E-01 0.1686393E+00 0.7261768E-01 0.2098320E+01 0.2453162E-01 0.4285068E-01 -0.4354154E-01 -0.6908592E-03
104 1.704931 1.447101 4.709749 0.3526987E-01 0.1477283E+00 0.5005974E-01 0.1769386E+01 0.4844449E-01 0.3551256E-01 -0.3409306E-01 0.1419506E-02
106 0.979722 2.016746 -0.199667 0.1062283E+00 0.3480155E+00 0.4688462E+00 0.4717895E+01 0.7695454E-01 0.1264151E+00 -0.1658263E+00 -0.3941123E-01
108 1.854664 1.402066 6.087137 0.1215195E+00 0.4581494E+00 0.7325270E+00 0.4484177E+01 0.1051767E+00 0.1619592E+00 -0.2093810E+00 -0.4742184E-01
111 2.423620 3.103139 0.274590 0.7094080E-02 0.2834130E-01 0.1141407E-02 0.6368252E+00 0.1391102E+01 0.5475568E-02 -0.3865812E-02 0.1609756E-02
112 1.425377 2.693464 5.692301 0.3867729E-01 0.1542537E+00 0.5883014E-01 0.1976079E+01 0.1889711E-01 0.3840969E-01 -0.3825594E-01 0.1537467E-03
113 1.178900 3.017491 -3.170349 0.7521191E-02 0.3024241E-01 0.1286399E-02 0.6578716E+00 0.8216963E+01 0.5869385E-02 -0.4178169E-02 0.1691216E-02
114 1.723456 4.156776 5.064962 0.3123305E+00 -0.1611309E+01 0.5558152E+01 -0.6148817E+01 0.2045883E-01 0.1442671E+00 -0.6913614E+00 -0.5470944E+00
115 2.386961 -1.269482 -0.822438 0.8384788E-01 0.1196436E+00 0.3028665E+00 0.9251466E+01 0.2693753E-01 0.6606053E-01 -0.1022102E+00 -0.3614964E-01
116 2.581296 3.053102 -3.289545 0.2668179E-01 0.8706240E-01 0.2775818E-01 0.1885707E+01 0.8343412E-01 0.2135099E-01 -0.2093638E-01 0.4146093E-03
117 2.910570 0.390527 1.770977 0.1367434E+00 0.5165923E+00 0.9433120E+00 0.4841457E+01 0.1058332E+00 0.1903095E+00 -0.2514710E+00 -0.6116144E-01
118 -0.518109 2.556294 -2.562791 0.5396078E-01 0.2333292E+00 0.1351848E+00 0.2275662E+01 0.7039242E-02 0.6101231E-01 -0.6369231E-01 -0.2680000E-02
119 -2.919552 3.308806 1.472933 0.5880809E-01 0.1340995E+00 0.1470310E+00 0.4569982E+01 0.1108755E-01 0.4788459E-01 -0.6224431E-01 -0.1435972E-01
120 -1.533500 4.829697 0.653789 0.4777664E-01 0.1986510E+00 0.9912918E-01 0.2182136E+01 0.5587679E-01 0.5117031E-01 -0.5267787E-01 -0.1507561E-02
121 -1.522893 5.741036 -0.419402 0.8961863E-01 0.3486810E+00 0.3797605E+00 0.3546898E+01 0.7378571E-01 0.1096442E+00 -0.1321181E+00 -0.2247391E-01
122 -0.365030 1.845737 0.097654 0.4071613E-01 0.1616768E+00 0.6301867E-01 0.2053887E+01 0.2794813E-01 0.4078220E-01 -0.4114521E-01 -0.3630085E-03
124 -0.534715 0.224351 0.227125 0.1830233E+00 0.7253897E+00 0.1836941E+01 0.5604703E+01 0.4356739E-01 0.2902980E+00 -0.3992486E+00 -0.1089506E+00
125 0.091795 -0.548117 -0.898379 0.1874911E+00 0.7222852E+00 0.1887802E+01 0.5859657E+01 0.4403443E-01 0.2967285E+00 -0.4128857E+00 -0.1161572E+00
126 0.501500 -0.351622 1.035089 0.8949316E-01 0.3659182E+00 0.3971752E+00 0.3371933E+01 0.5183848E-02 0.1123969E+00 -0.1333142E+00 -0.2091730E-01
127 0.644709 0.651151 5.530592 0.2179851E+00 0.8545741E+00 0.2641851E+01 0.6366606E+01 0.1091457E-01 0.3691264E+00 -0.5246092E+00 -0.1554829E+00
128 0.608210 1.605568 -6.430336 0.2047009E+00 0.8039576E+00 0.2309144E+01 0.6094146E+01 0.6757243E-02 0.3381361E+00 -0.4752827E+00 -0.1371466E+00
129 1.914745 1.192934 0.883523 0.4817854E-01 0.1875638E+00 0.8874120E-01 0.2343618E+01 0.2139119E-01 0.4957638E-01 -0.5226182E-01 -0.2685432E-02
130 0.361343 2.035254 4.988289 0.1397010E+00 0.6025074E+00 0.1098295E+01 0.4301796E+01 0.1852000E-01 0.2084122E+00 -0.2661976E+00 -0.5778538E-01
131 1.482387 1.829036 1.881512 0.1144520E+00 0.4535766E+00 0.6663605E+00 0.4098909E+01 0.6205391E-01 0.1530615E+00 -0.1927288E+00 -0.3966733E-01
132 0.748494 3.094837 -6.554072 0.2057304E+00 0.8011341E+00 0.2318815E+01 0.6166973E+01 0.1047237E-01 0.3393795E+00 -0.4784755E+00 -0.1390960E+00
133 0.531721 5.076497 -0.505961 0.1712146E-01 0.6414978E-01 0.1044995E-01 0.1221760E+01 0.8312420E-01 0.1395728E-01 -0.1187712E-01 0.2080162E-02
134 1.428524 4.449554 4.422420 0.4855428E-01 0.1333912E+00 0.1032583E+00 0.3338349E+01 0.1668974E-01 0.4078631E-01 -0.4822481E-01 -0.7438502E-02
135 1.704879 0.918104 -3.311941 0.2016545E+00 0.8205765E+00 0.2303040E+01 0.5823364E+01 0.2010713E-01 0.3358676E+00 -0.4665910E+00 -0.1307235E+00
136 1.537476 0.434942 1.970631 0.1679436E+00 0.6861773E+00 0.1566788E+01 0.5133923E+01 0.7201905E-01 0.2611454E+00 -0.3507465E+00 -0.8960111E-01
137 1.036667 0.234082 -2.037650 0.3426859E-01 0.1329789E+00 0.4078838E-01 0.1873516E+01 0.1802551E-01 0.3254390E-01 -0.3184308E-01 0.7008210E-03
138 2.486494 0.206504 -2.155266 0.1481473E+00 0.5830425E+00 0.1166665E+01 0.4902328E+01 0.1020079E+00 0.2162682E+00 -0.2867757E+00 -0.7050753E-01
139 2.909368 1.822711 1.670295 0.1226162E+00 0.4837277E+00 0.7745188E+00 0.4311136E+01 0.1095550E+00 0.1675136E+00 -0.2140953E+00 -0.4658169E-01
140 -3.195362 4.611671 -2.326263 0.5123525E-02 0.1894041E-01 0.6386206E-03 0.5539942E+00 0.3265956E+00 0.3593938E-02 -0.2452774E-02 0.1141164E-02
141 -2.946065 4.662683 0.478116 0.1852130E+00 0.7259232E+00 0.1858459E+01 0.5712700E+01 0.2500990E-01 0.2937781E+00 -0.4060754E+00 -0.1122973E+00
142 -2.393633 3.225719 -3.283683 0.2215357E+00 0.8938276E+00 0.2803384E+01 0.6253154E+01 0.1154033E-01 0.3818563E+00 -0.5402557E+00 -0.1583994E+00
143 -1.419226 3.191471 -2.009399 0.9403961E-01 0.3551480E+00 0.4092074E+00 0.3773305E+01 0.4084533E-01 0.1150281E+00 -0.1412691E+00 -0.2624107E-01
145 -1.087505 2.761206 -3.925944 0.1768233E+00 0.7488384E+00 0.1796770E+01 0.5126142E+01 0.4560146E-01 0.2847502E+00 -0.3822909E+00 -0.9754065E-01
147 -0.562688 4.099211 2.056902 0.1462065E+00 0.5602224E+00 0.1103756E+01 0.4991109E+01 0.9790638E-01 0.2098759E+00 -0.2796961E+00 -0.6982027E-01
149 -0.103046 5.825849 -0.545863 0.3387176E+00 -0.1677263E+01 0.6257791E+01 -0.6761997E+01 0.8029930E-02 0.1930248E+00 -0.8053653E+00 -0.6123405E+00
151 -0.266925 3.131674 3.739198 0.1180909E+00 0.5099712E+00 0.7729971E+00 0.3840857E+01 0.7208166E-02 0.1666088E+00 -0.2057248E+00 -0.3911601E-01
152 1.929046 2.264065 -6.126870 0.2042031E+00 0.7958844E+00 0.2285999E+01 0.6131035E+01 0.8531096E-02 0.3359638E+00 -0.4729566E+00 -0.1369927E+00
154 -1.151720 4.343643 3.439467 0.2185123E+00 0.8828332E+00 0.2723144E+01 0.6187679E+01 0.2012477E-01 0.3747509E+00 -0.5287934E+00 -0.1540426E+00
155 0.938989 3.547784 -0.337500 0.2251456E+00 0.8867113E+00 0.2850096E+01 0.6475449E+01 0.5619610E-02 0.3870291E+00 -0.5523804E+00 -0.1653513E+00
156 3.130666 -0.797787 1.144131 0.3000329E+00 -0.1466034E+01 0.4938128E+01 -0.6320488E+01 0.4798559E-02 0.1417464E+00 -0.6500014E+00 -0.5082550E+00
157 3.448589 2.545340 0.628812 0.3357354E+00 -0.1704218E+01 0.6241379E+01 -0.6557678E+01 0.4865566E-02 0.1816183E+00 -0.7892910E+00 -0.6076727E+00
158 2.357963 1.244420 2.992139 0.2049831E+00 0.8319041E+00 0.2374516E+01 0.5902961E+01 0.2393749E-01 0.3432631E+00 -0.4785501E+00 -0.1352870E+00
159 2.646619 1.708051 -2.476969 0.2103064E+00 0.8222190E+00 0.2442779E+01 0.6233229E+01 0.9890342E-02 0.3505815E+00 -0.4956082E+00 -0.1450267E+00
160 0.446124 1.755580 6.495213 0.2186302E+00 0.8581378E+00 0.2662275E+01 0.6371473E+01 0.1673881E-01 0.3708397E+00 -0.5271450E+00 -0.1563053E+00
161 -1.867158 1.830717 1.889111 0.3230431E+00 -0.1671707E+01 0.5864307E+01 -0.6269320E+01 0.1631410E-01 0.1580682E+00 -0.7340632E+00 -0.5759949E+00
162 2.649208 3.666555 5.698167 0.3411039E+00 -0.1792574E+01 0.6693351E+01 -0.6401483E+01 0.1974711E-01 0.1793681E+00 -0.8068796E+00 -0.6275115E+00
163 3.160093 1.068937 5.925793 0.3362941E+00 -0.1698364E+01 0.6252815E+01 -0.6598537E+01 0.8744823E-02 0.1838859E+00 -0.7923629E+00 -0.6084770E+00
164 -1.434594 0.730627 -2.319075 0.3238222E+00 -0.1664288E+01 0.5852945E+01 -0.6322599E+01 0.4547927E-02 0.1610614E+00 -0.7381948E+00 -0.5771334E+00
165 -0.507423 -1.308093 0.291300 0.2144525E+00 0.8593850E+00 0.2601713E+01 0.6160899E+01 0.6462045E-02 0.3638385E+00 -0.5128307E+00 -0.1489922E+00
166 1.082115 4.223871 -3.920267 0.2975691E+00 -0.1487579E+01 0.4948187E+01 -0.6143932E+01 0.1865340E-01 0.1328861E+00 -0.6376669E+00 -0.5047808E+00
167 2.672081 -1.189808 0.711144 0.5563212E-01 0.1359572E+00 0.1345638E+00 0.4109165E+01 0.2153598E-01 0.4593748E-01 -0.5788565E-01 -0.1194817E-01
168 2.664279 -0.963346 -1.357250 0.2647097E+00 -0.1126013E+01 0.3683659E+01 -0.6678612E+01 0.3557973E-02 0.1256730E+00 -0.5328491E+00 -0.4071762E+00
169 1.830134 -2.409864 -0.028088 0.3387986E+00 -0.1691477E+01 0.6340509E+01 -0.6707847E+01 0.5591759E-02 0.1908442E+00 -0.8045577E+00 -0.6137134E+00
170 2.157693 3.614252 -3.832161 0.3299677E+00 -0.1717629E+01 0.6154882E+01 -0.6321251E+01 0.1896551E-01 0.1661270E+00 -0.7616611E+00 -0.5955341E+00
171 -2.591442 2.815999 1.911762 0.2949385E+00 -0.1436995E+01 0.4762146E+01 -0.6266772E+01 0.1782270E-01 0.1357225E+00 -0.6306936E+00 -0.4949711E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
103 0.862203 2.540837 -3.720986 0.5467526E-02 0.2184015E-01 0.1982951E-03 0.5353966E+00 -0.1459148E+00 0.4127240E-02 -0.2794441E-02 0.1332798E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 159 1 7 1.765757 1.765773 21
2 99 1 12 2.224825 2.225157 27
3 137 1 14 2.520062 2.521146 29
4 135 1 19 1.779951 1.780225 24
5 138 1 31 1.907558 1.908798 25
6 100 1 42 1.974409 1.974861 25
7 165 2 5 1.756430 1.756452 21
8 95 2 12 2.421430 2.421490 27
9 125 2 14 1.815039 1.815290 23
10 126 2 17 2.108535 2.109091 27
11 124 2 40 1.821960 1.822179 23
12 94 2 48 2.235584 2.236040 27
13 63 3 13 1.651583 1.652116 27
14 79 3 51 1.020743 1.020844 19
15 88 4 16 2.208878 2.209131 27
16 120 4 24 2.361029 2.361363 27
17 86 4 26 2.412306 2.416581 29
18 147 4 46 1.915932 1.916207 28
19 108 6 8 1.994794 1.996105 30
20 130 6 10 1.912593 1.913276 26
21 127 6 20 1.751206 1.751222 23
22 104 6 23 2.477067 2.477348 32
23 160 6 33 1.749098 1.749144 21
24 112 6 59 2.469918 2.470970 31
25 116 7 38 1.924378 1.930221 27
26 163 8 55 0.980099 0.980204 17
27 152 9 15 1.777760 1.777886 23
28 151 10 46 1.981527 1.982042 23
29 139 11 34 1.988856 1.990530 26
30 111 11 41 3.227576 3.458584 38
31 157 11 45 0.980620 0.980701 17
32 106 12 16 2.070953 2.071131 26
33 129 12 34 2.383002 2.383290 27
34 121 13 24 2.120845 2.122271 26
35 149 13 35 0.979331 0.979395 16
36 70 14 43 1.885678 1.887103 24
37 93 15 19 2.510150 2.510778 29
38 128 15 28 1.776143 1.776201 23
39 132 15 37 1.774155 1.774222 24
40 83 15 44 2.185750 2.186473 28
41 102 15 60 2.430048 2.431219 27
42 85 16 26 2.017950 2.018106 26
43 122 16 40 2.446232 2.446730 27
44 155 16 41 1.738639 1.738648 21
45 84 16 42 2.025761 2.026002 26
46 73 16 52 1.959923 1.960116 25
47 136 17 34 1.853948 1.854689 24
48 134 18 27 1.662926 1.664942 26
49 82 18 46 1.779747 1.779822 25
50 171 21 29 1.026115 1.026221 18
51 161 21 30 0.996771 0.996831 17
52 74 21 46 2.453002 2.453632 27
53 118 22 42 2.309323 2.309576 27
54 145 22 44 1.825420 1.825977 24
55 142 22 49 1.742741 1.742768 23
56 67 22 50 1.970548 1.971939 26
57 72 22 51 2.019511 2.020552 24
58 143 22 52 2.101040 2.101617 29
59 158 23 34 1.771274 1.771419 21
60 64 24 25 1.772471 1.772519 26
61 80 24 52 2.515374 2.515926 29
62 62 24 53 1.769481 1.769517 23
63 141 24 54 1.816656 1.816985 24
64 66 25 39 3.338395 3.391233 37
65 131 26 34 2.013784 2.014186 27
66 87 26 46 2.275552 2.275905 27
67 114 27 59 1.006426 1.006607 22
68 119 29 54 1.596829 1.597778 22
69 68 30 40 1.761512 1.764807 26
70 168 31 57 1.053643 1.053713 18
71 117 32 34 1.947797 1.948591 27
72 156 32 56 1.017112 1.017201 17
73 133 35 41 2.136163 2.171952 27
74 162 36 59 0.976886 0.977023 20
75 170 38 60 0.989145 0.989247 18
76 154 39 46 1.748716 1.748761 23
77 113 42 60 3.168906 3.189054 35
78 164 43 50 0.993169 0.993286 19
79 78 47 51 1.617128 1.618715 24
80 166 47 60 1.021956 1.022126 20
81 167 48 56 1.626302 1.630775 22
82 115 48 57 1.472166 1.473026 23
83 169 48 58 0.976322 0.976374 18
84 140 49 53 3.246003 3.260516 35


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