GENERAL INFO

Title: /SiTaW Si01Ta02W07O34-2H-iso-3600
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115373
Program: ADF 2019
Author: Buils, Jordi
Formula: H2O34SiTa2W7
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: -10
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 0.42

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.60
System 0.03
Elapsed 0.67

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.35
System 0.02
Elapsed 1.41

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.45
System 0.02
Elapsed 0.51

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.32
System 0.04
Elapsed 1.41

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -310.0824 eV
Kinetic Energy 355.1132 eV
Coulomb (Steric+OrbInt) Energy 48.1076 eV
XC Energy -382.6402 eV
Solvation -124.5870 eV
Total Bonding Energy -414.0888 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000061059
Orthogonalized Fragments: 0.00038138910960
SCF: 0.00027210038127

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
-34.92686542 -5.96155595 0.40808620 35.43434227

Quadrupole moment

XX YY ZZ XY XZ YZ
98.15470300 34.46396547 -15.96268000 -50.56979903 5.42147499 -47.58490396

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.603797 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.963 40.963 202.011 291.937
Internal Energy (kcal.mol-1): 0.889 0.889 115.114 116.892
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 187.332 193.294
G (kJ.mol-1 // kcal.mol-1) -39826.1 // -9518.7

QTAIM

Geometry in the CP search

Atom x y z
W 0.474296 -3.062961 -1.863223
W -0.580244 3.184918 1.727051
W -0.066667 -0.156333 -3.606071
W 2.451389 2.632887 -0.000358
W -0.043872 -0.064249 3.519218
W 0.462625 -3.016353 1.884513
W 3.016561 -0.606648 -1.904688
O -0.014705 0.065546 -5.375667
O 3.936452 3.605854 -0.085448
O -0.312938 0.203833 5.258641
O 0.468776 -0.737343 -1.376788
O -1.738461 -0.157750 0.155887
O 0.232291 1.627752 -0.003653
O 0.617301 -0.703924 1.338467
O -1.281011 -3.026178 1.518577
O 0.001892 1.647033 -3.002810
O -1.724743 -0.174335 2.851362
O 2.850976 1.269314 -1.334959
O -2.278936 2.193515 -1.441852
O 3.315125 -0.935049 -0.032290
O -2.240919 2.549772 1.745078
O 0.949265 -3.265473 0.006841
O 0.108679 1.794912 2.893673
O -1.271512 -3.221868 -1.593075
O 2.922776 1.344281 1.293139
O -1.803543 -0.386708 -3.300399
O 2.049740 -0.123096 -3.457616
O -0.997765 4.399721 -2.862418
O 1.432460 3.532387 -1.430507
O 0.161509 -2.023813 3.568481
O 2.501709 -2.401080 -2.094540
O -0.826243 4.092663 0.034560
O 2.431117 -2.465697 2.166376
O 0.711889 -4.660384 2.530047
O 1.963784 -0.037106 3.528314
O 0.275083 -2.121741 -3.558828
O 1.469037 3.597828 1.286800
O 0.904161 -4.681028 -2.473775
O 4.679321 -0.626005 -2.529633
O -0.680523 4.548142 2.868750
O 4.670286 -0.660865 2.587262
Ta 2.973941 -0.610958 1.920001
Ta -0.500611 3.100265 -1.698133
Si -0.075897 -0.008647 0.003490
H -1.873192 -0.140116 1.160193
H -2.208865 1.425985 -0.819990

Total CPs

Type CP Number
3,-3 46
3,+1 35
3,-1 69
3,+3 11

CP type: (3,-3) Atom

CP # x y z rho
1 0.474296 -3.062961 -1.863223 0.4361415E+07
2 -0.580244 3.184918 1.727051 0.4361415E+07
3 -0.066667 -0.156333 -3.606071 0.4361415E+07
4 2.451389 2.632887 -0.000358 0.4361415E+07
5 -0.043872 -0.064249 3.519218 0.4361415E+07
6 0.462625 -3.016353 1.884513 0.4361415E+07
7 3.016561 -0.606648 -1.904688 0.4361415E+07
8 -0.014705 0.065546 -5.375667 0.3191216E+03
9 3.936452 3.605854 -0.085448 0.3191376E+03
10 -0.312938 0.203833 5.258641 0.3191355E+03
11 0.468776 -0.737343 -1.376788 0.3186909E+03
12 -1.738461 -0.157750 0.155887 0.3185903E+03
13 0.232291 1.627752 -0.003653 0.3186837E+03
14 0.617301 -0.703924 1.338467 0.3186696E+03
15 -1.281011 -3.026178 1.518577 0.3191991E+03
16 0.001892 1.647033 -3.002810 0.3188214E+03
17 -1.724743 -0.174335 2.851362 0.3191239E+03
18 2.850976 1.269314 -1.334959 0.3188593E+03
19 -2.278936 2.193515 -1.441852 0.3186291E+03
20 3.315125 -0.935049 -0.032290 0.3188437E+03
21 -2.240919 2.549772 1.745078 0.3191936E+03
22 0.949265 -3.265473 0.006841 0.3188189E+03
23 0.108679 1.794912 2.893673 0.3188294E+03
24 -1.271512 -3.221868 -1.593075 0.3191964E+03
25 2.922776 1.344281 1.293139 0.3188715E+03
26 -1.803543 -0.386708 -3.300399 0.3191829E+03
27 2.049740 -0.123096 -3.457616 0.3189406E+03
28 -0.997765 4.399721 -2.862418 0.3190549E+03
29 1.432460 3.532387 -1.430507 0.3188753E+03
30 0.161509 -2.023813 3.568481 0.3188777E+03
31 2.501709 -2.401080 -2.094540 0.3189535E+03
32 -0.826243 4.092663 0.034560 0.3188712E+03
33 2.431117 -2.465697 2.166376 0.3188851E+03
34 0.711889 -4.660384 2.530047 0.3191242E+03
35 1.963784 -0.037106 3.528314 0.3188794E+03
36 0.275083 -2.121741 -3.558828 0.3188790E+03
37 1.469037 3.597828 1.286800 0.3189503E+03
38 0.904161 -4.681028 -2.473775 0.3191301E+03
39 4.679321 -0.626005 -2.529633 0.3191353E+03
40 -0.680523 4.548142 2.868750 0.3191292E+03
41 4.670286 -0.660865 2.587262 0.3190281E+03
42 2.973941 -0.610958 1.920001 0.3882647E+07
43 -0.500611 3.100265 -1.698133 0.3882647E+07
44 -0.075897 -0.008647 0.003490 0.1943372E+04
45 -1.873192 -0.140116 1.160193 0.4249150E+00
46 -2.208865 1.425985 -0.819990 0.4520887E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
47 1.421027 1.396642 -2.165734 0.5067522E-02 0.2026518E-01 0.5184852E-03 0.5083804E+00 -0.1396763E+02 0.3806797E-02 -0.2547300E-02 0.1259497E-02
50 -1.221509 1.310454 -0.510253 0.1141386E-01 0.4559464E-01 0.1869821E-02 0.8744880E+00 -0.1604028E+01 0.9260438E-02 -0.7122217E-02 0.2138221E-02
52 -1.492683 1.315580 2.405942 0.8010578E-02 0.3581337E-01 0.1112337E-02 0.6170794E+00 -0.1544372E+01 0.6889715E-02 -0.4826088E-02 0.2063627E-02
55 -1.932859 0.991951 1.518344 0.6427686E-02 0.2473343E-01 0.6447163E-03 0.6190891E+00 -0.2005323E+01 0.4760247E-02 -0.3337136E-02 0.1423111E-02
56 -1.676718 1.023563 -2.455139 0.5968353E-02 0.2406387E-01 0.5967246E-03 0.5623480E+00 -0.1957014E+01 0.4574490E-02 -0.3133012E-02 0.1441478E-02
60 -1.428178 1.375096 0.832680 0.6148587E-02 0.2360730E-01 0.4706407E-03 0.6023641E+00 -0.1491136E+01 0.4527058E-02 -0.3152291E-02 0.1374767E-02
62 -1.085770 -1.505253 0.926782 0.6047585E-02 0.2379289E-01 0.5727093E-03 0.5813923E+00 -0.1917345E+01 0.4541856E-02 -0.3135491E-02 0.1406366E-02
67 0.161411 0.935851 1.542010 0.8693337E-02 0.3453666E-01 0.9143509E-03 0.7333484E+00 -0.1403071E+01 0.6811419E-02 -0.4988672E-02 0.1822747E-02
68 1.499304 -1.514792 -1.721537 0.2244417E-01 0.8372653E-01 0.9793575E-02 0.1469792E+01 -0.4763820E+01 0.1908195E-01 -0.1723226E-01 0.1849687E-02
69 0.083489 0.919948 -1.563056 0.8530468E-02 0.3306577E-01 0.8567787E-03 0.7422027E+00 -0.1428015E+01 0.6533525E-02 -0.4800607E-02 0.1732918E-02
72 0.636859 2.634401 0.760575 0.2412020E-01 0.8910093E-01 0.9986378E-02 0.1557277E+01 -0.2752037E+01 0.2063161E-01 -0.1898798E-01 0.1643625E-02
73 1.531950 1.352683 2.194358 0.5475717E-02 0.2190569E-01 0.5439505E-03 0.5351282E+00 -0.2761276E+01 0.4139381E-02 -0.2802337E-02 0.1337043E-02
74 -0.853627 -0.273371 1.579810 0.1297642E-01 0.5389635E-01 0.2205165E-02 0.9161755E+00 -0.1390100E+01 0.1104016E-01 -0.8606239E-02 0.2433925E-02
75 0.627782 3.524650 -0.040369 0.1222461E-01 0.5410679E-01 0.1711531E-02 0.8262029E+00 -0.1147778E+01 0.1088043E-01 -0.8234165E-02 0.2646266E-02
77 -1.760208 0.202396 -1.598664 0.3211473E-02 0.1221713E-01 0.1266677E-03 0.3942918E+00 -0.1424826E+01 0.2236902E-02 -0.1419521E-02 0.8173812E-03
79 2.099505 -2.078523 0.136813 0.5089195E-02 0.2016682E-01 0.4958901E-03 0.5145067E+00 -0.5700282E+01 0.3793468E-02 -0.2545232E-02 0.1248236E-02
80 1.564672 -1.505035 1.740723 0.2565225E-01 0.9553878E-01 0.1308094E-01 0.1609321E+01 -0.5681696E+01 0.2232948E-01 -0.2077428E-01 0.1555209E-02
81 1.421943 -1.409154 2.858090 0.1204537E-01 0.5189369E-01 0.1458960E-02 0.8404888E+00 -0.1077313E+01 0.1046629E-01 -0.7959147E-02 0.2507138E-02
82 1.505293 -1.490843 -2.908638 0.1225684E-01 0.5706022E-01 0.2000966E-02 0.7868842E+00 -0.1192466E+01 0.1138086E-01 -0.8496666E-02 0.2884194E-02
84 1.343404 -0.450728 -2.324022 0.2344490E-01 0.8879118E-01 0.1121828E-01 0.1490472E+01 -0.5710889E+01 0.2031273E-01 -0.1842766E-01 0.1885066E-02
86 -0.889563 -3.138404 -0.030134 0.6541402E-02 0.2833118E-01 0.8330101E-03 0.5565017E+00 -0.1988441E+01 0.5378795E-02 -0.3674794E-02 0.1704000E-02
94 -2.021877 1.604404 0.377870 0.5442682E-02 0.2005955E-01 0.3411190E-03 0.5785137E+00 -0.1497166E+01 0.3826789E-02 -0.2638690E-02 0.1188099E-02
95 -1.947135 2.503867 0.136687 0.6799654E-02 0.2691942E-01 0.7772451E-03 0.6247297E+00 -0.2256912E+01 0.5187294E-02 -0.3644732E-02 0.1542562E-02
99 0.581963 -1.716556 -0.010558 0.8772846E-02 0.3584722E-01 0.9830976E-03 0.7173402E+00 -0.1402048E+01 0.7045980E-02 -0.5130156E-02 0.1915824E-02
103 -0.327335 2.819473 -0.037570 0.2536659E-01 0.9195491E-01 0.1188408E-01 0.1641125E+01 -0.4670935E+01 0.2161372E-01 -0.2023870E-01 0.1375012E-02
104 1.671062 -0.660063 -0.077290 0.7200716E-02 0.2680831E-01 0.5712646E-03 0.6901918E+00 -0.1442019E+01 0.5239006E-02 -0.3775933E-02 0.1463073E-02
107 1.463031 0.717374 0.837787 0.7498466E-02 0.2895910E-01 0.6423776E-03 0.6835687E+00 -0.1402558E+01 0.5651330E-02 -0.4062886E-02 0.1588444E-02
109 1.409959 0.645437 -0.868492 0.7587096E-02 0.2879578E-01 0.6649626E-03 0.7010412E+00 -0.1452065E+01 0.5640423E-02 -0.4081901E-02 0.1558522E-02
111 3.006564 0.548022 -0.002237 0.1220349E-01 0.5943359E-01 0.2352012E-02 0.7499885E+00 -0.1253997E+01 0.1176287E-01 -0.8667341E-02 0.3095528E-02
122 0.327306 -1.387691 -2.460049 0.2828581E-01 0.1121041E+00 0.1758679E-01 0.1614133E+01 -0.4885074E+01 0.2622364E-01 -0.2442125E-01 0.1802385E-02
124 1.458058 1.714846 1.965441 0.5509889E-02 0.2241502E-01 0.5932807E-03 0.5284194E+00 -0.3865604E+01 0.4229359E-02 -0.2854963E-02 0.1374396E-02
125 0.798161 2.565936 -0.718105 0.2602152E-01 0.9594421E-01 0.1316632E-01 0.1641152E+01 -0.5266668E+01 0.2255150E-01 -0.2111694E-01 0.1434558E-02
130 -1.434634 -1.349682 1.513100 0.5152230E-02 0.2009075E-01 0.3125670E-03 0.5271599E+00 -0.1291097E+01 0.3789752E-02 -0.2556816E-02 0.1232936E-02
138 1.438311 -0.405652 2.317267 0.2580561E-01 0.9537276E-01 0.1210758E-01 0.1628217E+01 -0.3346654E+01 0.2236578E-01 -0.2088836E-01 0.1477414E-02
139 0.357075 -1.379511 2.409283 0.2747419E-01 0.1044141E+00 0.1500947E-01 0.1650932E+01 -0.4087254E+01 0.2458486E-01 -0.2306621E-01 0.1518651E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
48 -1.924377 1.191865 1.027712 0.6982263E-02 0.2681548E-01 0.1126711E-02 0.6554727E+00 0.6060211E+00 0.5201614E-02 -0.3699358E-02 0.1502256E-02
49 -1.939167 1.193077 2.286761 0.8948389E-02 0.3445311E-01 0.2124531E-02 0.7714235E+00 0.1230779E+00 0.6849599E-02 -0.5085920E-02 0.1763678E-02
53 -2.025110 0.887047 -0.480320 0.2822815E-01 0.8832257E-01 0.3046568E-01 0.2041795E+01 0.5808128E-01 0.2223445E-01 -0.2238826E-01 -0.1538095E-03
54 -0.173265 2.369472 0.847116 0.4155395E-01 0.1494043E+00 0.5682899E-01 0.2299345E+01 0.3100215E-01 0.3921454E-01 -0.4107801E-01 -0.1863474E-02
57 -1.429161 2.606971 -1.547404 0.1209714E+00 0.4786580E+00 0.7789489E+00 0.4259828E+01 0.8597312E-01 0.1647347E+00 -0.2098049E+00 -0.4507020E-01
61 -1.406198 -1.568882 0.887784 0.6227297E-02 0.2372510E-01 0.8787791E-03 0.6122157E+00 0.4121848E+00 0.4559386E-02 -0.3187498E-02 0.1371888E-02
65 -0.702630 3.654323 0.819547 0.1465415E+00 0.5604423E+00 0.1110538E+01 0.5008217E+01 0.2372120E-01 0.2103577E+00 -0.2806049E+00 -0.7024716E-01
66 -0.633459 3.919955 2.341655 0.2175399E+00 0.8017371E+00 0.2532692E+01 0.6763103E+01 0.1404104E-01 0.3595491E+00 -0.5186639E+00 -0.1591148E+00
71 -0.132744 2.315746 -0.832238 0.5146577E-01 0.2099354E+00 0.1160672E+00 0.2337357E+01 0.1152274E-01 0.5543481E-01 -0.5838577E-01 -0.2950963E-02
76 0.497143 3.387733 1.487486 0.8895304E-01 0.3554904E+00 0.3794827E+00 0.3436001E+01 0.1891881E-01 0.1101428E+00 -0.1314130E+00 -0.2127019E-01
87 1.534907 -2.700165 -1.978760 0.8675756E-01 0.3481907E+00 0.3602140E+00 0.3364922E+01 0.2078707E-01 0.1068499E+00 -0.1266521E+00 -0.1980221E-01
88 1.498023 -2.710407 2.026844 0.1071480E+00 0.4296407E+00 0.5716747E+00 0.3876870E+01 0.1513400E-01 0.1410093E+00 -0.1746085E+00 -0.3359916E-01
89 -1.194277 -3.134012 -0.034499 0.6729987E-02 0.2594412E-01 0.1134403E-02 0.6371836E+00 0.6203880E+00 0.5012819E-02 -0.3539608E-02 0.1473211E-02
90 2.675559 -1.593192 2.046189 0.1408370E+00 0.5633706E+00 0.1082476E+01 0.4663160E+01 0.3319073E-01 0.2033571E+00 -0.2658715E+00 -0.6251443E-01
91 2.726994 -1.561294 -1.999908 0.1702634E+00 0.6578634E+00 0.1553965E+01 0.5478728E+01 0.3711162E-01 0.2598212E+00 -0.3551765E+00 -0.9535534E-01
92 3.250565 3.157640 -0.046387 0.2193388E+00 0.8132199E+00 0.2586647E+01 0.6759754E+01 0.9694720E-03 0.3645853E+00 -0.5258655E+00 -0.1612803E+00
93 -1.963144 0.913228 -2.389433 0.6145715E-02 0.2247003E-01 0.8430742E-03 0.6323588E+00 0.5141296E+00 0.4337051E-02 -0.3056596E-02 0.1280456E-02
96 0.031441 0.917495 3.174749 0.1311811E+00 0.5383004E+00 0.9333276E+00 0.4335513E+01 0.1383046E-01 0.1869588E+00 -0.2393424E+00 -0.5238366E-01
97 1.913760 3.137971 0.683444 0.1666403E+00 0.6496393E+00 0.1492241E+01 0.5352717E+01 0.4717935E-01 0.2531622E+00 -0.3439146E+00 -0.9075238E-01
98 0.532735 -1.826838 1.584754 0.4989340E-01 0.1884859E+00 0.9360073E-01 0.2472138E+01 0.1961499E-01 0.5082945E-01 -0.5453742E-01 -0.3707977E-02
100 0.707036 -3.933664 -2.192939 0.2167994E+00 0.8093565E+00 0.2539770E+01 0.6661469E+01 0.1733896E-01 0.3595387E+00 -0.5167383E+00 -0.1571996E+00
101 0.597731 -3.900943 2.232907 0.2158059E+00 0.8062832E+00 0.2516359E+01 0.6635868E+01 0.2031115E-01 0.3573134E+00 -0.5130560E+00 -0.1557426E+00
102 0.523122 3.320180 -1.548780 0.1232338E+00 0.5014887E+00 0.8228789E+00 0.4193423E+01 0.2590699E-01 0.1712045E+00 -0.2170369E+00 -0.4583236E-01
105 1.714327 -0.666861 -1.629644 0.3045335E-01 0.1082686E+00 0.2562641E-01 0.1890177E+01 0.3273854E-01 0.2657172E-01 -0.2607629E-01 0.4954306E-03
108 2.429342 -0.306193 2.765176 0.1282439E+00 0.5176479E+00 0.8916110E+00 0.4341500E+01 0.2939403E-01 0.1799150E+00 -0.2304180E+00 -0.5050303E-01
110 1.486637 1.576398 2.050819 0.5522381E-02 0.2194009E-01 0.6591347E-03 0.5418994E+00 0.4022315E+01 0.4152070E-02 -0.2819118E-02 0.1332952E-02
112 -0.239567 2.322881 -2.381634 0.1136758E+00 0.4925577E+00 0.7423704E+00 0.3731951E+01 0.7400524E-02 0.1586846E+00 -0.1942299E+00 -0.3554523E-01
113 0.198569 -0.439386 -2.447478 0.5158614E-01 0.1948724E+00 0.1020583E+00 0.2527850E+01 0.8890240E-02 0.5300407E-01 -0.5729005E-01 -0.4285975E-02
114 0.145809 -0.309706 -0.568229 0.1391703E+00 0.7280874E+00 0.1619110E+01 0.3537318E+01 0.1185670E-01 0.2286594E+00 -0.2752970E+00 -0.4663757E-01
115 0.286035 -0.377859 2.385084 0.5193343E-01 0.1970248E+00 0.1025217E+00 0.2528351E+01 0.3066025E-01 0.5359363E-01 -0.5793105E-01 -0.4337426E-02
116 0.069948 -1.101770 3.528850 0.1337871E+00 0.5178418E+00 0.9197520E+00 0.4657005E+01 0.4935242E-01 0.1867900E+00 -0.2441195E+00 -0.5732950E-01
117 -0.030568 0.800586 -3.272784 0.1549994E+00 0.6338075E+00 0.1339623E+01 0.4862645E+01 0.5710073E-02 0.2340505E+00 -0.3096490E+00 -0.7559858E-01
118 -0.037237 -0.037976 -4.558886 0.2155603E+00 0.8063053E+00 0.2511447E+01 0.6623104E+01 0.1567731E-01 0.3568944E+00 -0.5122124E+00 -0.1553180E+00
119 0.118956 -1.193984 -3.563348 0.1257880E+00 0.4880039E+00 0.8076959E+00 0.4459181E+01 0.3649574E-01 0.1720047E+00 -0.2220085E+00 -0.5000375E-01
120 0.208671 -0.296614 0.555037 0.1376978E+00 0.7202351E+00 0.1581851E+01 0.3513044E+01 0.9630561E-02 0.2254649E+00 -0.2708711E+00 -0.4540616E-01
121 -0.188211 0.078945 4.455731 0.2174120E+00 0.8187626E+00 0.2570230E+01 0.6615985E+01 0.1213358E-01 0.3621655E+00 -0.5196403E+00 -0.1574748E+00
123 1.317138 2.098140 -0.006148 0.4409994E-01 0.1644694E+00 0.6826849E-01 0.2306347E+01 0.8285184E-02 0.4321671E-01 -0.4531608E-01 -0.2099364E-02
127 2.655135 1.897377 -0.701009 0.1375859E+00 0.5746147E+00 0.1049440E+01 0.4397368E+01 0.1378080E-01 0.2010521E+00 -0.2584506E+00 -0.5739845E-01
128 2.694597 1.934958 0.683204 0.1627218E+00 0.6670887E+00 0.1485080E+01 0.5010017E+01 0.1614266E-01 0.2504367E+00 -0.3341012E+00 -0.8366453E-01
129 2.941876 0.419359 1.580897 0.1038154E+00 0.4516970E+00 0.6123540E+00 0.3498395E+01 0.9455193E-02 0.1411251E+00 -0.1693260E+00 -0.2820085E-01
131 -0.466831 -3.145714 -1.718076 0.2209889E+00 0.8632419E+00 0.2736135E+01 0.6448097E+01 0.8473451E-02 0.3758015E+00 -0.5357925E+00 -0.1599910E+00
132 -0.476446 -3.017212 1.687641 0.2165961E+00 0.8597947E+00 0.2646854E+01 0.6260891E+01 0.1065809E-01 0.3675941E+00 -0.5202396E+00 -0.1526455E+00
133 1.044994 -0.143145 -3.512580 0.9209188E-01 0.3679854E+00 0.4108768E+00 0.3516830E+01 0.1965860E-01 0.1152535E+00 -0.1385107E+00 -0.2325715E-01
134 1.018824 -0.052369 3.506931 0.1230084E+00 0.4846463E+00 0.7646480E+00 0.4325932E+01 0.1591547E-01 0.1681305E+00 -0.2150994E+00 -0.4696893E-01
135 -1.001408 -0.283047 -3.438524 0.2183528E+00 0.8526057E+00 0.2663820E+01 0.6399259E+01 0.8537518E-02 0.3694361E+00 -0.5257209E+00 -0.1562847E+00
136 -0.942952 -0.124967 3.150772 0.2007006E+00 0.7878960E+00 0.2222398E+01 0.6017166E+01 0.3625685E-01 0.3288535E+00 -0.4607331E+00 -0.1318795E+00
137 -0.758747 -0.069817 0.073582 0.1339598E+00 0.6560552E+00 0.1398200E+01 0.3683807E+01 0.7326448E-01 0.2100417E+00 -0.2560697E+00 -0.4602793E-01
140 0.370618 -2.547408 -2.754225 0.1414228E+00 0.5443887E+00 0.1038254E+01 0.4859255E+01 0.4442961E-01 0.2009533E+00 -0.2658093E+00 -0.6485608E-01
141 0.464396 -1.866799 -1.590416 0.5040544E-01 0.1889669E+00 0.9569525E-01 0.2508166E+01 0.8521460E-02 0.5124285E-01 -0.5524396E-01 -0.4001111E-02
142 0.716842 -3.158608 -0.865668 0.1402730E+00 0.5802539E+00 0.1089883E+01 0.4497301E+01 0.8733567E-02 0.2054413E+00 -0.2658192E+00 -0.6037785E-01
143 0.712300 -3.137254 0.884608 0.1348369E+00 0.5533944E+00 0.9954927E+00 0.4414956E+01 0.8360293E-02 0.1940329E+00 -0.2497172E+00 -0.5568429E-01
144 0.305914 -2.475590 2.767013 0.1317977E+00 0.5040589E+00 0.8823934E+00 0.4666358E+01 0.3944880E-01 0.1820148E+00 -0.2380149E+00 -0.5600006E-01
145 3.912331 -0.617541 -2.242062 0.2201490E+00 0.7988800E+00 0.2562581E+01 0.6923505E+01 0.1497567E-02 0.3636071E+00 -0.5274941E+00 -0.1638871E+00
146 3.882443 -0.638293 2.278381 0.1943551E+00 0.7446771E+00 0.2053106E+01 0.6034462E+01 0.1710180E-02 0.3113514E+00 -0.4365336E+00 -0.1251821E+00
147 -2.224141 1.599980 -0.960263 0.3249073E+00 -0.1637072E+01 0.5801951E+01 -0.6463653E+01 0.1029310E-02 0.1680490E+00 -0.7453659E+00 -0.5773169E+00
148 -2.140029 2.332503 0.174877 0.6890736E-02 0.2618201E-01 0.1019934E-02 0.6567289E+00 0.8377475E+00 0.5080106E-02 -0.3614708E-02 0.1465398E-02
149 -0.220609 2.434828 2.337159 0.1403889E+00 0.5768886E+00 0.1082496E+01 0.4529765E+01 0.9201295E-02 0.2050302E+00 -0.2658382E+00 -0.6080803E-01
150 -1.474546 2.841692 1.733762 0.2186302E+00 0.8533171E+00 0.2669242E+01 0.6407467E+01 0.7628274E-02 0.3700362E+00 -0.5267432E+00 -0.1567070E+00
151 -0.767321 3.797463 -2.321548 0.1988340E+00 0.7728200E+00 0.2178249E+01 0.6039752E+01 0.3216370E-02 0.3232884E+00 -0.4533718E+00 -0.1300834E+00
152 -0.669839 3.613935 -0.776413 0.1152362E+00 0.4724914E+00 0.7192829E+00 0.3979859E+01 0.2696953E-01 0.1571006E+00 -0.1960784E+00 -0.3897777E-01
153 0.052701 0.665871 -0.000786 0.1355171E+00 0.6942847E+00 0.1484345E+01 0.3548670E+01 0.4296031E-02 0.2183719E+00 -0.2631727E+00 -0.4480076E-01
154 1.899494 3.098238 -0.756184 0.1336740E+00 0.5220305E+00 0.9182710E+00 0.4613129E+01 0.2314604E-01 0.1873465E+00 -0.2441854E+00 -0.5683888E-01
155 2.486065 -0.348074 -2.723380 0.1635118E+00 0.6400653E+00 0.1435296E+01 0.5263858E+01 0.3841940E-01 0.2470614E+00 -0.3341065E+00 -0.8704509E-01
156 1.761188 -0.643991 1.598073 0.4323870E-01 0.1776671E+00 0.7842782E-01 0.2065985E+01 0.1121181E-01 0.4490525E-01 -0.4539373E-01 -0.4884771E-03
157 -1.805446 -0.152655 1.715069 0.4632315E-01 0.1226834E+00 0.8732224E-01 0.3356017E+01 0.2440835E-01 0.3760255E-01 -0.4453425E-01 -0.6931701E-02
158 2.919057 0.384052 -1.589575 0.1314428E+00 0.5449128E+00 0.9421846E+00 0.4297153E+01 0.1455656E-01 0.1883844E+00 -0.2405405E+00 -0.5215617E-01
159 3.146476 -0.774812 0.883285 0.1167437E+00 0.5034651E+00 0.7815013E+00 0.3816802E+01 0.7148430E-02 0.1639786E+00 -0.2020910E+00 -0.3811234E-01
160 3.163205 -0.773478 -0.904593 0.1473552E+00 0.6088993E+00 0.1202888E+01 0.4652400E+01 0.1533343E-01 0.2195183E+00 -0.2868118E+00 -0.6729352E-01
161 -1.841385 -0.142545 0.936013 0.3031495E+00 -0.1487540E+01 0.4969269E+01 -0.6337326E+01 0.5527656E-02 0.1448694E+00 -0.6616237E+00 -0.5167543E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
51 -1.662720 1.700879 0.322348 0.5209380E-02 0.2011847E-01 0.1979572E-03 0.5362020E+00 -0.3419283E+00 0.3802559E-02 -0.2575502E-02 0.1227057E-02
58 -1.368237 0.410307 -1.629581 0.3108940E-02 0.1218736E-01 0.7271947E-04 0.3744474E+00 -0.7885809E+00 0.2221373E-02 -0.1395907E-02 0.8254663E-03
59 -1.055753 1.030212 1.520045 0.4493602E-02 0.1801045E-01 0.1323014E-03 0.4681800E+00 -0.4534079E+00 0.3353081E-02 -0.2203549E-02 0.1149532E-02
63 -1.260383 -1.315490 1.513679 0.5126890E-02 0.2061787E-01 0.2477341E-03 0.5094788E+00 -0.6243239E+00 0.3873993E-02 -0.2593519E-02 0.1280474E-02
64 0.569451 3.289752 -0.027592 0.1206516E-01 0.5220409E-01 0.1141291E-02 0.8377807E+00 -0.7403259E+00 0.1052300E-01 -0.7994972E-02 0.2528025E-02
70 1.102205 1.084251 -1.687894 0.4225416E-02 0.1741334E-01 0.1383879E-03 0.4370325E+00 -0.2703826E+00 0.3219314E-02 -0.2085294E-02 0.1134020E-02
78 1.629882 -1.608872 -0.063152 0.4195910E-02 0.1730318E-01 0.1335130E-03 0.4347078E+00 -0.2549586E+00 0.3197273E-02 -0.2068751E-02 0.1128522E-02
83 1.342050 -1.360711 -2.641653 0.1182084E-01 0.5367362E-01 0.1133651E-02 0.7875288E+00 -0.5905219E+00 0.1070683E-01 -0.7995261E-02 0.2711571E-02
85 1.373033 -1.367143 2.765186 0.1202916E-01 0.5149300E-01 0.1218272E-02 0.8451300E+00 -0.9006015E+00 0.1039543E-01 -0.7917607E-02 0.2477822E-02
106 1.822559 0.301648 -0.001422 0.4450640E-02 0.1680837E-01 0.1043429E-03 0.4936945E+00 -0.2635641E+00 0.3147154E-02 -0.2092214E-02 0.1054939E-02
126 1.166683 1.128210 1.620021 0.4418390E-02 0.1817012E-01 0.1429762E-03 0.4511927E+00 -0.2809941E+00 0.3369946E-02 -0.2197362E-02 0.1172584E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 141 1 13 2.375952 2.376774 27
2 142 1 24 1.940037 1.940481 25
3 131 1 26 1.773718 1.773754 22
4 87 1 33 2.145227 2.145674 27
5 140 1 39 1.949528 1.949978 23
6 100 1 41 1.782049 1.782067 22
7 118 2 5 1.784208 1.784226 22
8 54 3 15 2.465829 2.466488 27
9 150 3 23 1.778082 1.778132 23
10 149 3 25 1.941066 1.941547 27
11 65 3 34 1.936244 1.936695 26
12 76 3 40 2.136322 2.136756 27
13 66 3 43 1.780987 1.781008 25
14 156 4 16 2.429110 2.429985 27
15 159 4 22 2.008204 2.008491 24
16 129 4 27 2.053907 2.054093 24
17 90 4 35 1.948183 1.948411 26
18 108 4 38 1.984034 1.984263 25
19 146 4 44 1.823545 1.823557 23
20 113 5 13 2.365158 2.365896 30
21 117 5 18 1.902828 1.903049 23
22 135 5 28 1.778552 1.778612 22
23 133 5 29 2.121867 2.122248 25
24 119 5 39 1.995457 1.995935 23
25 92 6 8 1.777446 1.777453 27
26 123 6 15 2.436125 2.436649 27
27 127 6 20 1.949401 1.949851 24
28 128 6 27 1.885695 1.886015 25
29 154 6 31 1.972978 1.973352 23
30 97 6 40 1.884914 1.885298 26
31 121 7 9 1.780409 1.780422 23
32 115 7 16 2.366855 2.367540 27
33 136 7 19 1.812037 1.812250 23
34 96 7 25 1.967501 1.967846 26
35 116 7 32 1.970913 1.971330 24
36 134 7 38 2.007860 2.008296 25
37 98 10 16 2.381053 2.381733 27
38 132 10 17 1.781649 1.781747 22
39 143 10 24 1.955641 1.955994 24
40 144 10 32 1.977765 1.978201 23
41 88 10 35 2.063402 2.063809 27
42 101 10 37 1.783728 1.783747 22
43 105 11 13 2.605180 2.605508 29
44 158 11 20 1.967547 1.967977 25
45 160 11 22 1.924283 1.924678 25
46 155 11 29 1.892128 1.892542 23
47 91 11 33 1.876460 1.876814 25
48 145 11 42 1.776430 1.776433 21
49 71 12 15 2.361505 2.362459 27
50 112 12 18 2.016575 2.016860 29
51 57 12 21 2.012540 2.013472 24
52 151 12 30 1.814196 1.814203 22
53 102 12 31 1.998779 1.999035 23
54 152 12 34 2.023145 2.023362 25
55 114 13 36 1.653128 1.653162 22
56 61 14 17 3.208436 3.220075 35
57 48 14 23 3.179414 3.195009 35
58 137 14 36 1.676179 1.676276 21
59 161 14 45 1.013457 1.013546 17
60 53 14 46 1.918811 1.922009 24
61 153 15 36 1.665183 1.665205 21
62 120 16 36 1.657136 1.657156 23
63 89 17 26 3.117813 3.124161 33
64 49 19 23 2.985139 2.987425 33
65 157 19 45 1.698016 1.700890 25
66 148 21 23 3.207006 3.228355 35
67 93 21 28 3.215236 3.221498 35
68 147 21 46 0.990315 0.990361 20
69 110 25 27 3.268627 3.270925 35

Timing

Factor
Cpu 51975.26
System 526.56
Elapsed 53590.25


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