GENERAL INFO

Title: /AsTaW As01Ta05W06O39-3H-iso-15410
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114743
Program: ADF 2019
Author: Buils, Jordi
Formula: H3AsO39Ta5W6
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: -9
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 0.76
System 0.05
Elapsed 1.69

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.48
System 0.07
Elapsed 2.45

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.70
System 0.08
Elapsed 3.81

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.00
System 0.05
Elapsed 1.70

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.68
System 0.08
Elapsed 3.23

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -368.2404 eV
Kinetic Energy 421.6015 eV
Coulomb (Steric+OrbInt) Energy -1.5707 eV
XC Energy -431.3731 eV
Solvation -95.8552 eV
Total Bonding Energy -475.4380 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000060884
Orthogonalized Fragments: 0.00041361311504
SCF: 0.00030704047850

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
2.35171268 4.33879071 -2.54044739 5.55063333

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.68540286 22.38063861 36.85003498 12.58772274 15.41826380 27.09768011

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 4.324229 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.554 41.781 233.301 324.636
Internal Energy (kcal.mol-1): 0.889 0.889 137.372 139.150
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 221.722 227.684
G (kJ.mol-1 // kcal.mol-1) -45693.1 // -10920.9

QTAIM

Geometry in the CP search

Atom x y z
W 0.068686 -2.572283 2.572848
W 0.089512 2.454485 -2.568385
W -0.124976 2.556681 2.590666
W 2.527879 2.547925 -0.113863
W -2.685479 -0.097299 -2.512129
W 2.564289 -0.155917 2.548624
As -0.080120 -0.021310 -0.006266
Ta 2.497499 -2.667665 -0.010434
Ta -2.591232 2.596536 0.174214
Ta -2.625637 -2.565367 -0.089133
Ta -2.618057 0.114235 2.606210
Ta 2.689871 0.027897 -2.585967
O 0.929956 -1.015002 0.959235
O -1.139444 -0.935990 -0.951161
O 0.961929 0.922492 -0.988656
O -1.001262 1.001544 1.024978
O -3.130012 -1.210452 1.259078
O 3.192381 -1.197024 -1.162966
O -3.113165 1.175439 -1.175352
O 3.001120 1.186315 1.170360
O 1.441883 -1.349448 -3.233339
O 1.138714 1.168929 2.981983
O -1.198633 1.079688 -3.028627
O -1.122823 -1.158974 3.067931
O -1.133231 2.949273 -1.188494
O -1.191443 -3.090945 1.262417
O 1.109293 3.001956 1.122039
O 1.203403 -3.168538 -1.246104
O 3.442899 -1.462613 1.588666
O -3.571130 -1.490337 -1.536828
O 3.457165 1.596216 -1.457988
O -3.514174 1.584736 1.593594
O 1.503896 -1.461796 3.468260
O 1.490758 1.479164 -3.435730
O -1.483863 1.605914 3.507993
O -1.833217 -1.549856 -3.548152
O -1.505492 -3.529904 -1.486043
O -1.472487 3.509971 1.580965
O 1.490569 -3.427997 1.627903
O 1.483702 3.399284 -1.533800
O -0.207741 -3.735423 3.862673
O 4.014708 -0.075564 -3.800104
O -0.241424 3.674878 -3.788174
O 0.311363 3.777006 3.778888
O 3.792973 -3.926745 -0.158817
O 3.680486 3.821204 0.247113
O -3.772240 3.900889 -0.195510
O -3.885822 -3.821817 0.167002
O -3.869090 0.331697 -3.735615
O -3.794408 -0.184523 3.935393
O 3.738028 0.250264 3.790583
H -1.542012 -2.263651 -2.916902
H -0.519666 -3.341882 -1.366457
H 1.221519 -2.027293 -2.516320

Total CPs

Type CP Number
3,-3 54
3,+1 40
3,-1 80
3,+3 12

CP type: (3,-3) Atom

CP # x y z rho
1 0.068686 -2.572283 2.572848 0.4361415E+07
2 0.089512 2.454485 -2.568385 0.4361414E+07
3 -0.124976 2.556681 2.590666 0.4361415E+07
4 2.527879 2.547925 -0.113863 0.4361415E+07
5 -2.685479 -0.097299 -2.512129 0.4361415E+07
6 2.564289 -0.155917 2.548624 0.4361415E+07
7 -0.080120 -0.021310 -0.006266 0.4276085E+05
8 2.497499 -2.667665 -0.010434 0.3882647E+07
9 -2.591232 2.596536 0.174214 0.3882646E+07
10 -2.625637 -2.565367 -0.089133 0.3882646E+07
11 -2.618057 0.114235 2.606210 0.3882647E+07
12 2.689871 0.027897 -2.585967 0.3882647E+07
13 0.929956 -1.015002 0.959235 0.3190290E+03
14 -1.139444 -0.935990 -0.951161 0.3190375E+03
15 0.961929 0.922492 -0.988656 0.3190232E+03
16 -1.001262 1.001544 1.024978 0.3189790E+03
17 -3.130012 -1.210452 1.259078 0.3188203E+03
18 3.192381 -1.197024 -1.162966 0.3188061E+03
19 -3.113165 1.175439 -1.175352 0.3188702E+03
20 3.001120 1.186315 1.170360 0.3188468E+03
21 1.441883 -1.349448 -3.233339 0.3186615E+03
22 1.138714 1.168929 2.981983 0.3188693E+03
23 -1.198633 1.079688 -3.028627 0.3188524E+03
24 -1.122823 -1.158974 3.067931 0.3188528E+03
25 -1.133231 2.949273 -1.188494 0.3188629E+03
26 -1.191443 -3.090945 1.262417 0.3188511E+03
27 1.109293 3.001956 1.122039 0.3188683E+03
28 1.203403 -3.168538 -1.246104 0.3189989E+03
29 3.442899 -1.462613 1.588666 0.3190063E+03
30 -3.571130 -1.490337 -1.536828 0.3188954E+03
31 3.457165 1.596216 -1.457988 0.3189304E+03
32 -3.514174 1.584736 1.593594 0.3188584E+03
33 1.503896 -1.461796 3.468260 0.3189151E+03
34 1.490758 1.479164 -3.435730 0.3189112E+03
35 -1.483863 1.605914 3.507993 0.3189216E+03
36 -1.833217 -1.549856 -3.548152 0.3187025E+03
37 -1.505492 -3.529904 -1.486043 0.3186559E+03
38 -1.472487 3.509971 1.580965 0.3188967E+03
39 1.490569 -3.427997 1.627903 0.3189031E+03
40 1.483702 3.399284 -1.533800 0.3189122E+03
41 -0.207741 -3.735423 3.862673 0.3192138E+03
42 4.014708 -0.075564 -3.800104 0.3190837E+03
43 -0.241424 3.674878 -3.788174 0.3192266E+03
44 0.311363 3.777006 3.778888 0.3192169E+03
45 3.792973 -3.926745 -0.158817 0.3190528E+03
46 3.680486 3.821204 0.247113 0.3192311E+03
47 -3.772240 3.900889 -0.195510 0.3190993E+03
48 -3.885822 -3.821817 0.167002 0.3190989E+03
49 -3.869090 0.331697 -3.735615 0.3192300E+03
50 -3.794408 -0.184523 3.935393 0.3190892E+03
51 3.738028 0.250264 3.790583 0.3192251E+03
52 -1.542012 -2.263651 -2.916902 0.4448618E+00
53 -0.519666 -3.341882 -1.366457 0.4270692E+00
54 1.221519 -2.027293 -2.516320 0.4264654E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -3.019538 0.073442 0.117596 0.4572254E-02 0.1753329E-01 0.3627187E-03 0.4950324E+00 -0.4369265E+01 0.3283864E-02 -0.2184404E-02 0.1099460E-02
56 -0.661334 -1.695440 0.561166 0.7879432E-02 0.2926685E-01 0.6928967E-03 0.7346188E+00 -0.1461543E+01 0.5773641E-02 -0.4230569E-02 0.1543072E-02
58 -0.590024 0.535565 -1.656078 0.8873776E-02 0.3467274E-01 0.9764266E-03 0.7559140E+00 -0.1466264E+01 0.6870858E-02 -0.5073530E-02 0.1797328E-02
59 -1.771611 -0.506138 0.646737 0.8282514E-02 0.3031675E-01 0.7392477E-03 0.7706682E+00 -0.1455321E+01 0.6026298E-02 -0.4473409E-02 0.1552889E-02
60 0.299593 -1.421749 -1.802931 0.4130392E-02 0.1594296E-01 0.2838685E-03 0.4595820E+00 -0.2929184E+01 0.2962456E-02 -0.1939171E-02 0.1023284E-02
61 -1.771573 0.632544 -0.456505 0.8555563E-02 0.3273344E-01 0.8551783E-03 0.7534176E+00 -0.1445740E+01 0.6483155E-02 -0.4782950E-02 0.1700206E-02
63 -1.808580 1.711573 -1.768148 0.1184142E-01 0.5789068E-01 0.2229834E-02 0.7322810E+00 -0.1254415E+01 0.1141479E-01 -0.8356910E-02 0.3057880E-02
66 -0.189335 -0.481450 -3.141981 0.2721712E-02 0.1003453E-01 0.8668130E-04 0.3643510E+00 -0.1513579E+01 0.1824759E-02 -0.1140885E-02 0.6838736E-03
78 1.649963 0.506877 0.551520 0.7875318E-02 0.3070798E-01 0.7293235E-03 0.6995339E+00 -0.1410789E+01 0.6013050E-02 -0.4349105E-02 0.1663946E-02
80 0.058619 -3.063162 0.087960 0.4471642E-02 0.1685582E-01 0.3146074E-03 0.4961829E+00 -0.2474812E+01 0.3157785E-02 -0.2101615E-02 0.1056169E-02
83 -2.230054 1.154049 1.399578 0.2561915E-01 0.9464110E-01 0.1286380E-01 0.1621093E+01 -0.5624827E+01 0.2216610E-01 -0.2067193E-01 0.1494175E-02
84 -1.807508 -1.788618 1.824806 0.1147205E-01 0.5400275E-01 0.1939914E-02 0.7446159E+00 -0.1252795E+01 0.1067593E-01 -0.7851171E-02 0.2824758E-02
88 -2.212097 -2.163192 -2.039893 0.1119394E-01 0.4595776E-01 0.1397638E-02 0.8398974E+00 -0.1258441E+01 0.9267952E-02 -0.7046464E-02 0.2221488E-02
90 -2.325591 -1.382726 -1.039304 0.2775103E-01 0.1087743E+00 0.1489980E-01 0.1611457E+01 -0.2747674E+01 0.2543259E-01 -0.2367161E-01 0.1760978E-02
91 -0.577139 1.615954 -0.524613 0.9228500E-02 0.3497888E-01 0.1035791E-02 0.7998817E+00 -0.1517993E+01 0.6995604E-02 -0.5246487E-02 0.1749116E-02
95 0.500802 1.653261 0.505787 0.8620915E-02 0.3386521E-01 0.9120579E-03 0.7375334E+00 -0.1442587E+01 0.6684898E-02 -0.4903494E-02 0.1781404E-02
98 -0.222223 0.227391 2.958321 0.5610534E-02 0.2283675E-01 0.5404933E-03 0.5345470E+00 -0.2068764E+01 0.4314763E-02 -0.2920339E-02 0.1394424E-02
100 -1.495581 -1.962658 -1.927970 0.1136585E-01 0.4912471E-01 0.1773732E-02 0.8059651E+00 -0.1352654E+01 0.9837152E-02 -0.7393126E-02 0.2444026E-02
101 -1.457683 1.060404 2.243473 0.2557000E-01 0.9696246E-01 0.1106142E-01 0.1577226E+01 -0.2292370E+01 0.2253257E-01 -0.2082452E-01 0.1708049E-02
103 -1.394091 2.227135 1.124745 0.2636787E-01 0.1003692E+00 0.1295662E-01 0.1603753E+01 -0.2939612E+01 0.2343519E-01 -0.2177806E-01 0.1657124E-02
104 0.346597 -1.799829 -0.733691 0.5905513E-02 0.2145420E-01 0.4649899E-03 0.6197221E+00 -0.1886926E+01 0.4129684E-02 -0.2895820E-02 0.1233865E-02
105 1.736148 1.770924 1.742243 0.1250511E-01 0.6259935E-01 0.2605290E-02 0.7416329E+00 -0.1248809E+01 0.1236763E-01 -0.9085425E-02 0.3282207E-02
106 -0.259769 2.922750 0.218047 0.5828828E-02 0.2367177E-01 0.5530630E-03 0.5495634E+00 -0.1838606E+01 0.4487342E-02 -0.3056742E-02 0.1430600E-02
107 0.520918 0.497463 1.663823 0.8538096E-02 0.3354280E-01 0.8970903E-03 0.7327383E+00 -0.1445096E+01 0.6614554E-02 -0.4843408E-02 0.1771146E-02
108 -0.572037 -0.527084 1.690807 0.8637009E-02 0.3301247E-01 0.8788780E-03 0.7589400E+00 -0.1457316E+01 0.6546015E-02 -0.4838913E-02 0.1707102E-02
109 1.728291 -0.587295 -0.547728 0.6992438E-02 0.2604854E-01 0.5112347E-03 0.6764111E+00 -0.1384649E+01 0.5075571E-02 -0.3639006E-02 0.1436565E-02
110 2.193919 0.961877 -1.467738 0.2311965E-01 0.8667525E-01 0.8435604E-02 0.1491718E+01 -0.2107851E+01 0.1983317E-01 -0.1799753E-01 0.1835643E-02
115 0.160616 -0.142036 2.969502 0.5699008E-02 0.2327101E-01 0.6224344E-03 0.5384310E+00 -0.3068545E+01 0.4400578E-02 -0.2983404E-02 0.1417175E-02
118 0.437269 -0.917788 -1.827318 0.4048903E-02 0.1544438E-01 0.2411897E-03 0.4589214E+00 -0.1956492E+01 0.2869386E-02 -0.1877678E-02 0.9917084E-03
123 -0.231795 -1.312356 -2.515991 0.3157059E-02 0.1210116E-01 0.1071371E-03 0.3868929E+00 -0.1313175E+01 0.2211937E-02 -0.1398584E-02 0.8133528E-03
126 1.524613 0.885236 -2.167544 0.2471535E-01 0.9447063E-01 0.9755030E-02 0.1529658E+01 -0.2002336E+01 0.2176626E-01 -0.1991486E-01 0.1851397E-02
129 3.032894 -0.132337 0.137375 0.4936675E-02 0.1940612E-01 0.4419270E-03 0.5082359E+00 -0.3393023E+01 0.3645307E-02 -0.2439084E-02 0.1206223E-02
130 1.443020 -2.209921 0.970001 0.2530186E-01 0.9721408E-01 0.1065642E-01 0.1545746E+01 -0.2108582E+01 0.2246352E-01 -0.2062353E-01 0.1839997E-02
145 1.257387 2.138218 -1.185884 0.2762335E-01 0.1100920E+00 0.1725674E-01 0.1579979E+01 -0.5497698E+01 0.2559629E-01 -0.2366959E-01 0.1926704E-02
147 1.997966 1.933644 -1.999336 0.1167781E-01 0.5279448E-01 0.1458281E-02 0.7845612E+00 -0.1027093E+01 0.1052493E-01 -0.7851248E-02 0.2673686E-02
148 0.169269 2.907337 -0.205583 0.5970579E-02 0.2464599E-01 0.6759411E-03 0.5494072E+00 -0.2622551E+01 0.4671860E-02 -0.3182223E-02 0.1489637E-02
152 1.153990 -1.272868 2.189436 0.2631262E-01 0.1044396E+00 0.1542783E-01 0.1535871E+01 -0.5285807E+01 0.2409018E-01 -0.2207045E-01 0.2019729E-02
156 1.975792 -1.867070 -1.796965 0.1348352E-01 0.5639967E-01 0.2450776E-02 0.9332725E+00 -0.1407063E+01 0.1159312E-01 -0.9086328E-02 0.2506795E-02
157 2.019885 -2.016124 2.026636 0.1162255E-01 0.5266455E-01 0.1606259E-02 0.7803042E+00 -0.1116410E+01 0.1048969E-01 -0.7813244E-02 0.2676447E-02
162 2.174019 -1.517293 0.967150 0.2222183E-01 0.8221077E-01 0.7134433E-02 0.1472258E+01 -0.1904287E+01 0.1874494E-01 -0.1693719E-01 0.1807753E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
57 -1.874073 -0.501887 -1.692375 0.5141728E-01 0.2064202E+00 0.1091043E+00 0.2373428E+01 0.2287060E-01 0.5481685E-01 -0.5802864E-01 -0.3211798E-02
62 -1.760031 1.757798 0.585163 0.4472572E-01 0.1906395E+00 0.8863222E-01 0.2037023E+01 0.2031024E-01 0.4795395E-01 -0.4824804E-01 -0.2940838E-03
64 -3.249825 -0.045269 3.320177 0.2071610E+00 0.7803999E+00 0.2312962E+01 0.6404362E+01 0.2277386E-02 0.3383151E+00 -0.4815303E+00 -0.1432151E+00
65 -3.323974 0.133072 -3.172680 0.2321872E+00 0.8650555E+00 0.2931199E+01 0.6987146E+01 0.4776399E-02 0.3960204E+00 -0.5757770E+00 -0.1797566E+00
67 -3.225486 3.297213 -0.023335 0.2081223E+00 0.7878193E+00 0.2344563E+01 0.6393188E+01 0.3033945E-02 0.3411648E+00 -0.4853747E+00 -0.1442099E+00
69 -2.857833 1.841160 -0.538476 0.1105643E+00 0.4771463E+00 0.6965450E+00 0.3678351E+01 0.2284303E-01 0.1526541E+00 -0.1860215E+00 -0.3336747E-01
70 -2.900314 0.581678 -1.794763 0.1580352E+00 0.6662817E+00 0.1426463E+01 0.4777619E+01 0.1122598E-01 0.2436820E+00 -0.3207935E+00 -0.7711155E-01
71 -3.081012 0.893411 2.062104 0.1235990E+00 0.4992949E+00 0.8204131E+00 0.4232670E+01 0.5319406E-02 0.1712721E+00 -0.2177204E+00 -0.4644836E-01
73 -2.880178 -0.588919 1.886811 0.1340165E+00 0.5628709E+00 0.1021945E+01 0.4296696E+01 0.1996787E-01 0.1945821E+00 -0.2484464E+00 -0.5386432E-01
74 -3.141392 -0.841270 -1.983135 0.1540207E+00 0.5868957E+00 0.1234028E+01 0.5196180E+01 0.2407410E-01 0.2248833E+00 -0.3030426E+00 -0.7815934E-01
75 -2.225325 -0.874668 -3.038105 0.1348429E+00 0.5065482E+00 0.9183768E+00 0.4823612E+01 0.1091799E+00 0.1862327E+00 -0.2458283E+00 -0.5959564E-01
76 -0.596970 1.720405 -2.796663 0.1406109E+00 0.5824660E+00 0.1089170E+01 0.4498225E+01 0.1701586E-01 0.2062470E+00 -0.2668774E+00 -0.6063045E-01
77 -1.839965 -1.708181 -0.500393 0.4862760E-01 0.2072912E+00 0.1084440E+00 0.2153626E+01 0.1960669E-01 0.5314969E-01 -0.5447658E-01 -0.1326886E-02
79 -2.017257 -3.062599 -0.817250 0.1158102E+00 0.4496283E+00 0.6932488E+00 0.4217003E+01 0.8054992E-01 0.1539415E+00 -0.1954760E+00 -0.4153447E-01
85 0.013360 2.910864 -0.052352 0.6012207E-02 0.2380484E-01 0.8104306E-03 0.5754458E+00 0.1939412E+01 0.4538240E-02 -0.3125270E-02 0.1412970E-02
86 -1.865658 -2.831158 0.626525 0.1072277E+00 0.4629869E+00 0.6511647E+00 0.3602102E+01 0.2182590E-01 0.1466531E+00 -0.1775594E+00 -0.3090635E-01
87 -1.559082 -2.689089 -2.412815 0.2974849E-01 0.8721543E-01 0.3132723E-01 0.2256635E+01 0.2726035E-01 0.2273646E-01 -0.2366907E-01 -0.9326059E-03
93 -1.817247 2.772933 -0.546448 0.1110930E+00 0.4815270E+00 0.7027848E+00 0.3673980E+01 0.1576538E-01 0.1539679E+00 -0.1875540E+00 -0.3358611E-01
94 -1.991270 3.067238 0.917836 0.1172711E+00 0.4798651E+00 0.7451566E+00 0.4034709E+01 0.2046996E-01 0.1606490E+00 -0.2013318E+00 -0.4068275E-01
96 -1.892685 0.528499 -2.770952 0.1317761E+00 0.5474557E+00 0.9506711E+00 0.4295285E+01 0.5958229E-02 0.1892209E+00 -0.2415778E+00 -0.5235695E-01
97 -1.773924 0.543608 1.775364 0.4238087E-01 0.1796579E+00 0.7779708E-01 0.1975984E+01 0.1990487E-01 0.4473469E-01 -0.4455491E-01 0.1797780E-03
99 -2.012548 0.899271 3.069641 0.9975566E-01 0.4136127E+00 0.5301536E+00 0.3574773E+01 0.3760535E-02 0.1305426E+00 -0.1576820E+00 -0.2713943E-01
102 -0.191529 -1.449760 -3.372401 0.4922108E-02 0.1754827E-01 0.5677925E-03 0.5592819E+00 0.1498809E+00 0.3333646E-02 -0.2280225E-02 0.1053421E-02
112 -0.521024 0.472530 0.490543 0.1769299E+00 0.4642437E+00 0.1166910E+01 0.8276932E+01 0.8519600E-02 0.2374787E+00 -0.3588964E+00 -0.1214178E+00
113 0.024804 -0.010293 2.963201 0.5722868E-02 0.2267831E-01 0.7203533E-03 0.5563635E+00 0.2591373E+01 0.4305443E-02 -0.2941308E-02 0.1364135E-02
116 -0.553544 1.744205 1.771084 0.4902804E-01 0.1982612E+00 0.9719673E-01 0.2282705E+01 0.1526298E-01 0.5190068E-01 -0.5423607E-01 -0.2335393E-02
117 -0.604991 -2.834918 1.869846 0.1602558E+00 0.6544321E+00 0.1428503E+01 0.4978571E+01 0.1355627E-01 0.2448277E+00 -0.3260474E+00 -0.8121970E-01
119 -0.851364 2.039294 3.065682 0.1622516E+00 0.6292509E+00 0.1397870E+01 0.5285724E+01 0.3975091E-01 0.2434604E+00 -0.3296081E+00 -0.8614771E-01
120 -0.561286 2.705043 -1.827554 0.1529667E+00 0.6363441E+00 0.1307801E+01 0.4737867E+01 0.7154106E-02 0.2316787E+00 -0.3042714E+00 -0.7259271E-01
121 -0.841687 3.048967 2.041672 0.1468402E+00 0.5699751E+00 0.1124312E+01 0.4941197E+01 0.2621189E-01 0.2123442E+00 -0.2821946E+00 -0.6985039E-01
122 -0.565106 -1.813907 2.823558 0.1512167E+00 0.6260923E+00 0.1270056E+01 0.4723975E+01 0.8197075E-02 0.2275839E+00 -0.2986447E+00 -0.7106081E-01
125 0.273807 -1.235158 -1.905750 0.4151691E-02 0.1601651E-01 0.3335304E-03 0.4614100E+00 0.1238040E+01 0.2977343E-02 -0.1950557E-02 0.1026785E-02
127 0.513530 1.653876 -1.742062 0.5041017E-01 0.2011739E+00 0.1022463E+00 0.2356342E+01 0.2750581E-01 0.5328043E-01 -0.5626738E-01 -0.2986950E-02
128 1.787825 0.459243 -1.753782 0.3403357E-01 0.1419763E+00 0.4565521E-01 0.1734775E+01 0.3173527E-01 0.3392510E-01 -0.3235611E-01 0.1568987E-02
131 0.487987 -1.758853 1.731892 0.4614227E-01 0.1835571E+00 0.8257235E-01 0.2228470E+01 0.3837709E-01 0.4763668E-01 -0.4938407E-01 -0.1747390E-02
132 0.530026 2.777882 1.807538 0.1307162E+00 0.5423255E+00 0.9339707E+00 0.4277946E+01 0.1115520E-01 0.1870559E+00 -0.2385304E+00 -0.5147451E-01
133 0.109647 3.215162 3.231680 0.2306824E+00 0.8536287E+00 0.2872649E+01 0.7004356E+01 0.9872041E-03 0.3914014E+00 -0.5693957E+00 -0.1779942E+00
134 0.404766 -0.499392 0.460298 0.1796381E+00 0.4674882E+00 0.1202198E+01 0.8430239E+01 0.2894879E-02 0.2421246E+00 -0.3673771E+00 -0.1252525E+00
135 0.420225 0.435438 -0.478137 0.1792662E+00 0.4686172E+00 0.1201670E+01 0.8380927E+01 0.5530690E-02 0.2417465E+00 -0.3663387E+00 -0.1245922E+00
136 -0.595345 -0.460105 -0.461910 0.1896367E+00 0.5186669E+00 0.1401938E+01 0.8316267E+01 0.1982177E-01 0.2661683E+00 -0.4026699E+00 -0.1365016E+00
137 0.053784 -3.287315 -1.328389 0.4169965E-01 0.1142812E+00 0.6998084E-01 0.3023608E+01 0.3031291E-02 0.3344444E-01 -0.3831858E-01 -0.4874134E-02
138 0.828132 -3.012240 2.058450 0.1562604E+00 0.6146288E+00 0.1299863E+01 0.5082550E+01 0.4127837E-01 0.2325998E+00 -0.3115425E+00 -0.7894265E-01
139 1.234644 -2.398706 -2.090657 0.4601638E-01 0.1202740E+00 0.8194382E-01 0.3385546E+01 0.1305197E-01 0.3701206E-01 -0.4395561E-01 -0.6943549E-02
140 2.984269 -2.032244 0.827704 0.7118113E-01 0.2987518E+00 0.2536714E+00 0.2819968E+01 0.2010138E-01 0.8489489E-01 -0.9510184E-01 -0.1020695E-01
142 0.549311 1.814098 2.782488 0.1488978E+00 0.6212439E+00 0.1244684E+01 0.4639787E+01 0.1546304E-01 0.2236423E+00 -0.2919736E+00 -0.6833133E-01
143 0.837176 1.924149 -3.014755 0.1540727E+00 0.6090924E+00 0.1264471E+01 0.5009637E+01 0.4262734E-01 0.2286542E+00 -0.3050354E+00 -0.7638114E-01
144 1.708402 1.701981 -0.539344 0.4422013E-01 0.1749202E+00 0.7403884E-01 0.2178411E+01 0.1591460E-01 0.4503037E-01 -0.4633069E-01 -0.1300321E-02
146 0.829167 2.939013 -2.009035 0.1318073E+00 0.5116195E+00 0.8905309E+00 0.4597957E+01 0.3783811E-01 0.1832868E+00 -0.2386687E+00 -0.5538190E-01
149 1.271455 -1.874018 -2.676809 0.3033621E+00 -0.1471613E+01 0.4945130E+01 -0.6413403E+01 0.1719747E-02 0.1479831E+00 -0.6638693E+00 -0.5158862E+00
150 1.677755 -1.803476 0.457906 0.3756389E-01 0.1581008E+00 0.5891554E-01 0.1836384E+01 0.1213335E-01 0.3844736E-01 -0.3736954E-01 0.1077826E-02
151 0.827983 -1.975789 3.028376 0.1169313E+00 0.4572127E+00 0.6876900E+00 0.4214179E+01 0.2470549E-01 0.1564845E+00 -0.1986657E+00 -0.4218129E-01
153 1.804930 0.546754 2.762504 0.1225330E+00 0.5171622E+00 0.8209508E+00 0.4027863E+01 0.8568342E-02 0.1729878E+00 -0.2166851E+00 -0.4369726E-01
154 1.801779 -2.931777 -0.669288 0.1776355E+00 0.6950775E+00 0.1722382E+01 0.5564971E+01 0.6983347E-02 0.2770165E+00 -0.3802637E+00 -0.1032471E+00
155 1.961448 -3.055761 0.853558 0.1026159E+00 0.4230614E+00 0.5633638E+00 0.3663541E+01 0.9368850E-02 0.1350895E+00 -0.1644137E+00 -0.2932417E-01
159 1.769556 2.772474 0.545758 0.1420013E+00 0.6001254E+00 0.1131874E+01 0.4438047E+01 0.1246217E-01 0.2109953E+00 -0.2719592E+00 -0.6096390E-01
160 1.961878 2.983048 -0.867289 0.1382048E+00 0.5389140E+00 0.9906977E+00 0.4723883E+01 0.4289546E-01 0.1958926E+00 -0.2570567E+00 -0.6116412E-01
163 1.987849 -0.850991 3.022930 0.1528863E+00 0.5944353E+00 0.1234213E+01 0.5067449E+01 0.4846622E-01 0.2245838E+00 -0.3005588E+00 -0.7597499E-01
164 2.027963 -0.708406 -2.910339 0.1355654E+00 0.5278988E+00 0.9850881E+00 0.4669930E+01 0.1108279E+00 0.1907019E+00 -0.2494291E+00 -0.5872721E-01
165 1.710954 -0.571896 1.719945 0.4255503E-01 0.1679860E+00 0.6736795E-01 0.2127771E+01 0.2436069E-01 0.4289082E-01 -0.4378515E-01 -0.8943253E-03
166 2.778652 0.557732 1.814673 0.1289468E+00 0.5371219E+00 0.9082037E+00 0.4222384E+01 0.1165374E-01 0.1840176E+00 -0.2337547E+00 -0.4973713E-01
167 3.192411 -3.343936 -0.089778 0.2004811E+00 0.7533101E+00 0.2154349E+01 0.6281956E+01 0.8201217E-02 0.3227292E+00 -0.4571310E+00 -0.1344017E+00
168 2.857244 -1.885250 -0.621096 0.1218664E+00 0.5129870E+00 0.8328212E+00 0.4023895E+01 0.1968692E-01 0.1715064E+00 -0.2147660E+00 -0.4325965E-01
169 3.009843 2.028766 -0.832007 0.1636124E+00 0.6438553E+00 0.1440958E+01 0.5238238E+01 0.3602950E-01 0.2478370E+00 -0.3347103E+00 -0.8687321E-01
170 2.763119 1.819567 0.570470 0.1437413E+00 0.5973392E+00 0.1147363E+01 0.4550177E+01 0.1398415E-01 0.2128065E+00 -0.2762782E+00 -0.6347170E-01
171 3.150071 3.235295 0.080156 0.2327291E+00 0.8545068E+00 0.2912604E+01 0.7100935E+01 0.4815061E-02 0.3952427E+00 -0.5768587E+00 -0.1816160E+00
172 3.401655 -0.027511 -3.238247 0.2072706E+00 0.7712658E+00 0.2294024E+01 0.6485923E+01 0.4196182E-02 0.3369764E+00 -0.4811364E+00 -0.1441600E+00
173 -3.302713 -3.240203 0.046825 0.2081241E+00 0.7916272E+00 0.2356266E+01 0.6362528E+01 0.4027312E-02 0.3418025E+00 -0.4856981E+00 -0.1438957E+00
174 -3.111764 -1.990472 -0.855009 0.1112369E+00 0.4561680E+00 0.6675072E+00 0.3886600E+01 0.2431023E-01 0.1499006E+00 -0.1857592E+00 -0.3585861E-01
175 -2.883855 -1.843154 0.626724 0.1272865E+00 0.5412590E+00 0.9223591E+00 0.4100581E+01 0.1284326E-01 0.1826880E+00 -0.2300613E+00 -0.4737328E-01
176 -1.823852 -0.560289 2.839753 0.1138603E+00 0.4902918E+00 0.7369317E+00 0.3759349E+01 0.1843061E-01 0.1585144E+00 -0.1944558E+00 -0.3594143E-01
177 -0.740597 -3.382285 -1.392192 0.3055038E+00 -0.1513611E+01 0.5055670E+01 -0.6308992E+01 0.9683910E-03 0.1456215E+00 -0.6696457E+00 -0.5240242E+00
178 -0.079410 -3.199804 3.269001 0.2304887E+00 0.8486912E+00 0.2857108E+01 0.7035249E+01 0.4882068E-02 0.3902299E+00 -0.5682871E+00 -0.1780571E+00
179 2.945234 -0.626841 -1.827659 0.1391038E+00 0.5790519E+00 0.1095233E+01 0.4444203E+01 0.2387210E-01 0.2037347E+00 -0.2627063E+00 -0.5897168E-01
180 2.050966 0.792807 -3.022413 0.1036297E+00 0.4270947E+00 0.5737209E+00 0.3688892E+01 0.8814030E-02 0.1368286E+00 -0.1668834E+00 -0.3005487E-01
181 3.083048 0.854584 -1.984885 0.9956996E-01 0.4195843E+00 0.5380196E+00 0.3512970E+01 0.4297312E-02 0.1313469E+00 -0.1577976E+00 -0.2645077E-01
182 3.022900 -0.856491 2.024752 0.1846274E+00 0.7186645E+00 0.1852853E+01 0.5740025E+01 0.4889462E-01 0.2916588E+00 -0.4036514E+00 -0.1119926E+00
183 3.197862 0.062540 3.219037 0.2318346E+00 0.8507930E+00 0.2888138E+01 0.7086301E+01 0.5672802E-02 0.3930061E+00 -0.5733140E+00 -0.1803079E+00
184 -3.070138 2.050715 0.926688 0.1318908E+00 0.5315130E+00 0.9411737E+00 0.4430542E+01 0.1423164E-01 0.1867060E+00 -0.2405337E+00 -0.5382771E-01
185 -1.607706 -2.101697 -3.058436 0.3195017E+00 -0.1600944E+01 0.5575783E+01 -0.6427257E+01 0.2642494E-02 0.1619125E+00 -0.7240610E+00 -0.5621485E+00
186 -0.087876 3.113193 -3.226528 0.2315065E+00 0.8581897E+00 0.2899879E+01 0.7008664E+01 0.6653996E-02 0.3936467E+00 -0.5727461E+00 -0.1790993E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
68 -1.213597 1.090204 -1.109734 0.5319616E-02 0.2048361E-01 0.1551207E-03 0.5453479E+00 -0.2909747E+00 0.3879381E-02 -0.2637859E-02 0.1241522E-02
72 -2.506229 0.075835 0.120515 0.4184125E-02 0.1653802E-01 0.1367687E-03 0.4526933E+00 -0.9424976E-01 0.3068280E-02 -0.2002056E-02 0.1066224E-02
81 0.869443 -1.173254 -1.353235 0.3588005E-02 0.1326538E-01 0.9155222E-04 0.4368326E+00 -0.6514474E+00 0.2452345E-02 -0.1588345E-02 0.8640007E-03
82 -0.097578 -2.384512 -0.110400 0.3608156E-02 0.1399768E-01 0.7855304E-04 0.4178619E+00 -0.2032973E+00 0.2576658E-02 -0.1653898E-02 0.9227607E-03
89 -1.187827 -1.147025 1.146223 0.4994706E-02 0.1839426E-01 0.1234426E-03 0.5467400E+00 -0.1821074E+00 0.3484746E-02 -0.2370928E-02 0.1113818E-02
92 -1.929520 -1.943397 -1.887209 0.1054237E-01 0.4483871E-01 0.7747217E-03 0.7789756E+00 -0.5951204E+00 0.8928462E-02 -0.6647247E-02 0.2281215E-02
111 -0.013327 2.257127 -0.007969 0.4930732E-02 0.2017630E-01 0.1813697E-03 0.4878548E+00 -0.3264297E+00 0.3772847E-02 -0.2501617E-02 0.1271229E-02
114 0.002829 -0.011748 2.309380 0.4715880E-02 0.1929471E-01 0.1666580E-03 0.4736375E+00 -0.3045789E+00 0.3596565E-02 -0.2369451E-02 0.1227114E-02
124 1.097689 1.079976 1.088997 0.4909298E-02 0.1938457E-01 0.1369444E-03 0.5041068E+00 -0.1166444E+00 0.3637925E-02 -0.2429706E-02 0.1208219E-02
141 1.943046 -1.943332 1.939261 0.1159176E-01 0.5219016E-01 0.1291381E-02 0.7839231E+00 -0.8356574E+00 0.1040307E-01 -0.7758603E-02 0.2644469E-02
158 1.981176 1.914265 -1.981551 0.1167744E-01 0.5270574E-01 0.1387190E-02 0.7858412E+00 -0.9707017E+00 0.1051005E-01 -0.7843673E-02 0.2666381E-02
161 2.338515 -0.057096 0.006431 0.4008333E-02 0.1598741E-01 0.1101950E-03 0.4359548E+00 -0.2595273E+00 0.2954976E-02 -0.1913100E-02 0.1041876E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 131 1 13 2.402219 2.404022 28
2 122 1 24 1.913699 1.914046 27
3 117 1 26 1.890546 1.890850 27
4 151 1 33 2.023555 2.024047 25
5 138 1 39 1.909691 1.910222 25
6 178 1 41 1.758681 1.758689 21
7 134 2 13 1.714605 1.714621 23
8 136 2 14 1.688678 1.688730 24
9 135 2 15 1.715144 1.715165 23
10 112 2 16 1.719940 1.719954 22
11 127 3 15 2.367204 2.368870 28
12 76 3 23 1.939383 1.939805 28
13 120 3 25 1.908930 1.909271 27
14 143 3 34 1.914948 1.915461 27
15 146 3 40 1.976557 1.977076 26
16 186 3 43 1.756919 1.756928 22
17 116 4 16 2.374386 2.376098 32
18 142 4 22 1.917263 1.917710 25
19 132 4 27 1.969404 1.969777 27
20 119 4 35 1.895263 1.895682 27
21 121 4 38 1.934953 1.935462 28
22 133 4 44 1.758253 1.758264 22
23 150 5 13 2.475630 2.477699 29
24 168 5 18 1.993483 1.993644 25
25 154 5 28 1.858073 1.858122 24
26 140 5 29 2.214283 2.214618 27
27 155 5 39 2.067887 2.068152 25
28 167 5 45 1.812610 1.812639 23
29 144 6 15 2.420640 2.422324 28
30 170 6 20 1.930588 1.931037 25
31 159 6 27 1.935455 1.935940 26
32 169 6 31 1.891030 1.891465 26
33 160 6 40 1.957380 1.957955 26
34 171 6 46 1.755006 1.755016 22
35 62 7 16 2.407448 2.409511 30
36 69 7 19 2.028117 2.028299 27
37 93 7 25 2.026614 2.026827 29
38 184 7 32 1.972359 1.972659 24
39 94 7 38 2.016161 2.016518 29
40 67 7 47 1.798003 1.798011 24
41 77 8 14 2.367854 2.370426 30
42 175 8 17 1.976831 1.977020 25
43 86 8 26 2.039566 2.039772 27
44 174 8 30 2.036042 2.036330 24
45 79 8 37 2.033817 2.034500 28
46 173 8 48 1.797871 1.797883 23
47 57 9 14 2.351648 2.353672 30
48 70 9 19 1.894663 1.894967 27
49 96 9 23 1.965396 1.965792 27
50 74 9 30 1.917328 1.917807 28
51 75 9 36 1.977275 1.978219 28
52 65 9 49 1.755531 1.755544 23
53 97 10 16 2.429329 2.431183 30
54 73 10 17 1.957463 1.957658 26
55 176 10 24 2.017418 2.017699 25
56 71 10 32 1.997696 1.998005 26
57 99 10 35 2.079594 2.079879 29
58 64 10 50 1.799940 1.799947 25
59 165 11 13 2.436233 2.438033 28
60 166 11 20 1.972820 1.973263 26
61 153 11 22 1.993810 1.994240 27
62 182 11 29 1.844161 1.844475 23
63 163 11 33 1.917155 1.917686 25
64 183 11 51 1.756447 1.756464 24
65 128 12 15 2.517437 2.519507 29
66 179 12 18 1.943676 1.943935 25
67 164 12 21 1.968158 1.968831 25
68 181 12 31 2.078630 2.078901 25
69 180 12 34 2.065465 2.065740 25
70 172 12 42 1.800007 1.800016 23
71 125 14 21 3.470234 3.541306 39
72 102 21 36 3.296294 3.297831 37
73 149 21 54 1.011015 1.011076 20
74 113 22 24 3.246701 3.250067 38
75 85 25 27 3.220288 3.224388 35
76 137 28 53 1.735944 1.736815 24
77 139 28 54 1.707694 1.710496 23
78 185 36 52 0.996384 0.996451 17
79 87 37 52 1.911044 1.916876 27
80 177 37 53 1.010695 1.010790 17

Timing

Factor
Cpu 286617.68
System 648.09
Elapsed 288964.37


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