GENERAL INFO

Title: /AsTaW As01Ta04W05O31-0H-iso-204961
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114890
Program: ADF 2019
Author: Buils, Jordi
Formula: AsO31Ta4W5
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: -7
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 1.02
System 0.04
Elapsed 7.63

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.81
System 0.05
Elapsed 4.49

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.80
System 0.05
Elapsed 3.74

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.69
System 0.04
Elapsed 2.23

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -287.9823 eV
Kinetic Energy 331.4140 eV
Coulomb (Steric+OrbInt) Energy -18.7024 eV
XC Energy -333.4532 eV
Solvation -61.4598 eV
Total Bonding Energy -370.1837 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000048822
Orthogonalized Fragments: 0.00041129914294
SCF: 0.00029900069511

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
-3.41958268 18.27704995 -30.60810079 35.81340440

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.64015821 22.89909456 13.64991705 -32.22369386 10.40389454 52.86385207

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.727678 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.951 40.905 200.766 290.622
Internal Energy (kcal.mol-1): 0.889 0.889 93.723 95.500
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 172.937 178.899
G (kJ.mol-1 // kcal.mol-1) -35677.8 // -8527.2

QTAIM

Geometry in the CP search

Atom x y z
Ta -0.821896 -3.618391 0.476957
Ta -2.180208 0.299448 3.003748
Ta 2.400059 -2.623919 -0.289819
Ta 0.814345 -2.082108 2.986895
O 3.862831 -3.696392 -0.277638
O 1.805148 2.296244 4.568115
O -3.546218 3.982975 0.116823
O 0.352522 -1.544931 0.443845
O -0.071162 0.085525 -1.901854
O 1.094386 1.118526 0.504969
O -1.569188 0.437851 0.517014
O -3.042588 -0.653080 -1.861443
O 3.258199 -0.659271 0.072168
O 1.205301 -2.726112 4.616965
O 1.477760 -0.194869 3.177074
O -2.997398 0.433309 4.592968
O -1.029745 -1.169647 3.228143
O 0.868776 2.987439 -1.969052
O -2.363294 -2.392178 0.135950
O -0.910215 3.088709 0.081546
O 1.281971 4.982464 -0.143349
O -0.546786 1.568838 3.229856
O 2.268792 -2.144775 -2.036318
O 2.250343 -2.644937 1.900110
O 5.323073 1.222639 0.320408
O 3.324131 1.390104 2.279859
O -3.841069 1.264886 -0.265998
O -0.395732 -3.620420 2.303796
O 2.970239 2.622702 -0.342725
O -3.548262 -0.461033 1.871265
O -5.082145 -1.473456 -0.213671
O -2.880926 2.276996 2.229179
O 0.872173 -3.977100 -0.352510
O 1.322114 3.175519 1.904604
O -1.665498 -5.182980 0.227651
W 1.026781 3.245719 -0.239851
W 1.276663 1.671143 3.019417
W -2.682393 2.499871 0.458365
W -3.434407 -0.849235 -0.147258
W 3.590706 1.071688 0.520095
As -0.036982 -0.007662 -0.258904

Total CPs

Type CP Number
3,-3 41
3,-1 59
3,+1 23
3,+3 4

CP type: (3,-3) Atom

CP # x y z rho
1 -0.821896 -3.618391 0.476957 0.3882648E+07
2 -2.180208 0.299448 3.003748 0.3882647E+07
3 2.400059 -2.623919 -0.289819 0.3882646E+07
4 0.814345 -2.082108 2.986895 0.3882647E+07
5 3.862831 -3.696392 -0.277638 0.3190555E+03
6 1.805148 2.296244 4.568115 0.3192492E+03
7 -3.546218 3.982975 0.116823 0.3192741E+03
8 0.352522 -1.544931 0.443845 0.3190052E+03
9 -0.071162 0.085525 -1.901854 0.3192901E+03
10 1.094386 1.118526 0.504969 0.3190315E+03
11 -1.569188 0.437851 0.517014 0.3189979E+03
12 -3.042588 -0.653080 -1.861443 0.3192391E+03
13 3.258199 -0.659271 0.072168 0.3189069E+03
14 1.205301 -2.726112 4.616965 0.3190994E+03
15 1.477760 -0.194869 3.177074 0.3188358E+03
16 -2.997398 0.433309 4.592968 0.3191163E+03
17 -1.029745 -1.169647 3.228143 0.3188470E+03
18 0.868776 2.987439 -1.969052 0.3192886E+03
19 -2.363294 -2.392178 0.135950 0.3187691E+03
20 -0.910215 3.088709 0.081546 0.3187692E+03
21 1.281971 4.982464 -0.143349 0.3192515E+03
22 -0.546786 1.568838 3.229856 0.3188909E+03
23 2.268792 -2.144775 -2.036318 0.3190749E+03
24 2.250343 -2.644937 1.900110 0.3189187E+03
25 5.323073 1.222639 0.320408 0.3192621E+03
26 3.324131 1.390104 2.279859 0.3190646E+03
27 -3.841069 1.264886 -0.265998 0.3190171E+03
28 -0.395732 -3.620420 2.303796 0.3189025E+03
29 2.970239 2.622702 -0.342725 0.3189334E+03
30 -3.548262 -0.461033 1.871265 0.3188892E+03
31 -5.082145 -1.473456 -0.213671 0.3192125E+03
32 -2.880926 2.276996 2.229179 0.3190967E+03
33 0.872173 -3.977100 -0.352510 0.3188484E+03
34 1.322114 3.175519 1.904604 0.3189869E+03
35 -1.665498 -5.182980 0.227651 0.3191141E+03
36 1.026781 3.245719 -0.239851 0.4361414E+07
37 1.276663 1.671143 3.019417 0.4361415E+07
38 -2.682393 2.499871 0.458365 0.4361416E+07
39 -3.434407 -0.849235 -0.147258 0.4361414E+07
40 3.590706 1.071688 0.520095 0.4361416E+07
41 -0.036982 -0.007662 -0.258904 0.4276108E+05

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
42 -1.574402 -0.301554 -1.704026 0.8539058E-02 0.3096796E-01 0.1680251E-02 0.7938111E+00 0.7107804E+00 0.6185606E-02 -0.4629223E-02 0.1556384E-02
46 -2.456588 -0.197746 0.183064 0.5261832E-01 0.1997267E+00 0.1070605E+00 0.2549208E+01 0.3163829E-01 0.5450215E-01 -0.5907264E-01 -0.4570482E-02
48 -3.628738 0.258110 -0.193975 0.8373852E-01 0.3206161E+00 0.3214953E+00 0.3444847E+01 0.1829408E-01 0.9945575E-01 -0.1187575E+00 -0.1930172E-01
49 -3.293301 1.826072 0.072617 0.1859958E+00 0.7007999E+00 0.1844235E+01 0.5959244E+01 0.7166059E-01 0.2908099E+00 -0.4064198E+00 -0.1156099E+00
52 -2.854928 -1.664629 0.005701 0.1548812E+00 0.6349732E+00 0.1345452E+01 0.4847549E+01 0.2539434E-01 0.2340815E+00 -0.3094197E+00 -0.7533822E-01
54 -3.221777 -0.736202 -1.070779 0.2241591E+00 0.8719143E+00 0.2802865E+01 0.6537325E+01 0.1432136E-01 0.3828185E+00 -0.5476585E+00 -0.1648399E+00
55 -3.478025 -0.633247 0.917309 0.1078502E+00 0.4339819E+00 0.5828342E+00 0.3880101E+01 0.1871970E-01 0.1424926E+00 -0.1764896E+00 -0.3399707E-01
57 -2.541863 1.324411 2.578045 0.6576093E-01 0.2833852E+00 0.2191819E+00 0.2605249E+01 0.3294233E-01 0.7799291E-01 -0.8513952E-01 -0.7146607E-02
59 -1.846871 0.364422 1.725400 0.3180882E-01 0.1259969E+00 0.3539298E-01 0.1746489E+01 0.1370455E+00 0.3016832E-01 -0.2883743E-01 0.1330898E-02
60 -2.787447 2.374221 1.411855 0.2092974E+00 0.7634172E+00 0.2326404E+01 0.6659746E+01 0.4024566E-01 0.3390764E+00 -0.4872985E+00 -0.1482221E+00
61 -2.620230 0.370916 3.858121 0.2117856E+00 0.7848977E+00 0.2390636E+01 0.6606339E+01 0.6164978E-02 0.3468705E+00 -0.4975165E+00 -0.1506461E+00
65 -1.557332 -0.479973 3.117904 0.1634284E+00 0.6768310E+00 0.1536179E+01 0.4973691E+01 0.1812199E-01 0.2530697E+00 -0.3369316E+00 -0.8386191E-01
66 -2.899912 -0.099186 2.388780 0.1467632E+00 0.5776032E+00 0.1161639E+01 0.4871681E+01 0.2989305E-01 0.2135130E+00 -0.2826251E+00 -0.6911217E-01
67 0.411486 1.553364 -1.751245 0.8578786E-02 0.3143678E-01 0.1744657E-02 0.7880460E+00 0.6668713E+00 0.6271697E-02 -0.4684200E-02 0.1587497E-02
70 0.002124 3.149647 -0.066455 0.1279860E+00 0.5393290E+00 0.9182360E+00 0.4153013E+01 0.2367359E-01 0.1832148E+00 -0.2315974E+00 -0.4838259E-01
71 -1.274825 -4.459348 0.342372 0.2097798E+00 0.7968662E+00 0.2387360E+01 0.6404726E+01 0.1945877E-02 0.3454656E+00 -0.4917147E+00 -0.1462491E+00
72 0.177037 -2.883217 2.610001 0.1006125E+00 0.4168889E+00 0.5388156E+00 0.3597601E+01 0.3096008E-01 0.1319732E+00 -0.1597241E+00 -0.2775093E-01
73 -0.589542 -3.612115 1.451882 0.1686907E+00 0.6468529E+00 0.1533836E+01 0.5486469E+01 0.3789037E-01 0.2556812E+00 -0.3496493E+00 -0.9396802E-01
77 -0.157398 -1.596451 3.110594 0.9954078E-01 0.4304066E+00 0.5495891E+00 0.3422967E+01 0.5637028E-01 0.1331206E+00 -0.1586395E+00 -0.2551893E-01
78 -0.233496 -2.524426 0.445503 0.4736542E-01 0.2001471E+00 0.9931273E-01 0.2134845E+01 0.3334919E-01 0.5116130E-01 -0.5228583E-01 -0.1124533E-02
80 0.581565 -1.794994 1.677220 0.2673803E-01 0.1042462E+00 0.2248969E-01 0.1580406E+01 0.2245220E+00 0.2423900E-01 -0.2241645E-01 0.1822546E-02
82 0.146626 -0.748849 0.079278 0.1709327E+00 0.4310774E+00 0.1037923E+01 0.8415886E+01 0.6130679E-02 0.2230087E+00 -0.3382480E+00 -0.1152393E+00
84 -0.053826 0.037832 -1.060004 0.2079079E+00 0.5996813E+00 0.1726304E+01 0.8384508E+01 0.2597731E-02 0.3094482E+00 -0.4689761E+00 -0.1595279E+00
85 0.083474 -3.796162 0.036373 0.1505169E+00 0.5937907E+00 0.1222222E+01 0.4942599E+01 0.5151053E-01 0.2212514E+00 -0.2940550E+00 -0.7280368E-01
86 1.271724 -2.074053 1.169058 0.2387193E-01 0.9291281E-01 0.1404961E-01 0.1467857E+01 0.3838964E+01 0.2116808E-01 -0.1910796E-01 0.2060123E-02
88 0.299869 1.603591 3.126507 0.1827364E+00 0.7373096E+00 0.1890045E+01 0.5499695E+01 0.2166676E-01 0.2918423E+00 -0.3993572E+00 -0.1075149E+00
89 1.378776 0.672702 3.092959 0.1629501E+00 0.6706573E+00 0.1492623E+01 0.4995018E+01 0.1046470E-01 0.2513573E+00 -0.3350502E+00 -0.8369295E-01
90 2.335908 1.518179 2.610315 0.7474253E-01 0.2996054E+00 0.2578897E+00 0.3050304E+01 0.4214802E-02 0.8801288E-01 -0.1011244E+00 -0.1311153E-01
91 0.508145 0.532868 0.105688 0.1583653E+00 0.3764822E+00 0.8325213E+00 0.8484679E+01 0.1382476E-01 0.1958441E+00 -0.2975677E+00 -0.1017236E+00
92 1.103925 -1.055654 -1.733534 0.6748197E-02 0.2228405E-01 0.8262539E-03 0.7451871E+00 0.1242259E+01 0.4405916E-02 -0.3240819E-02 0.1165096E-02
94 1.173439 1.403266 1.720554 0.3167418E-01 0.1155490E+00 0.2831902E-01 0.1890990E+01 0.3903383E+00 0.2836242E-01 -0.2783759E-01 0.5248324E-03
96 1.040760 2.134428 0.131844 0.6832702E-01 0.2580737E+00 0.1961127E+00 0.3049231E+01 0.2261942E-01 0.7580086E-01 -0.8708331E-01 -0.1128245E-01
98 1.574938 -2.377078 2.396064 0.1650345E+00 0.6494942E+00 0.1486121E+01 0.5268202E+01 0.2870052E-01 0.2508185E+00 -0.3392634E+00 -0.8844493E-01
99 1.025239 -2.428923 3.862856 0.2097801E+00 0.7734672E+00 0.2335296E+01 0.6598495E+01 0.7824131E-02 0.3415662E+00 -0.4897656E+00 -0.1481994E+00
101 1.347879 -2.038660 0.067553 0.4299796E-01 0.1779528E+00 0.7855506E-01 0.2043563E+01 0.1528267E-01 0.4481122E-01 -0.4513422E-01 -0.3230076E-03
102 1.302845 2.462769 2.406605 0.1727461E+00 0.6574297E+00 0.1573429E+01 0.5616223E+01 0.3746825E-01 0.2634163E+00 -0.3624751E+00 -0.9905885E-01
103 1.180854 3.190031 0.884733 0.8315010E-01 0.3318431E+00 0.3249382E+00 0.3289413E+01 0.2088101E-01 0.1007892E+00 -0.1186177E+00 -0.1782845E-01
104 0.943260 3.104139 -1.172939 0.2320021E+00 0.9063974E+00 0.3032655E+01 0.6659591E+01 0.1306874E-01 0.4025761E+00 -0.5785528E+00 -0.1759767E+00
105 1.166481 4.183370 -0.184592 0.2311923E+00 0.8659618E+00 0.2916003E+01 0.6930054E+01 0.2931723E-01 0.3943754E+00 -0.5722603E+00 -0.1778849E+00
107 1.157686 -1.078887 3.080010 0.1142487E+00 0.5005365E+00 0.7644199E+00 0.3703360E+01 0.1534247E-01 0.1606589E+00 -0.1961837E+00 -0.3552476E-01
108 1.586186 -3.326319 -0.313199 0.1095015E+00 0.4400288E+00 0.6332978E+00 0.3924934E+01 0.9369206E-02 0.1453000E+00 -0.1805927E+00 -0.3529277E-01
109 2.311724 -2.627756 0.859697 0.7606091E-01 0.3170989E+00 0.2875438E+00 0.2967251E+01 0.1088108E-01 0.9205449E-01 -0.1048342E+00 -0.1277976E-01
110 2.329478 -2.364110 -1.226563 0.1986160E+00 0.7772435E+00 0.2176913E+01 0.5994412E+01 0.1119551E-01 0.3236705E+00 -0.4530301E+00 -0.1293596E+00
111 2.043864 2.898969 -0.280381 0.1108758E+00 0.4240639E+00 0.6078921E+00 0.4158240E+01 0.2340647E-01 0.1441506E+00 -0.1822853E+00 -0.3813465E-01
112 2.302210 1.083187 0.490189 0.3795456E-01 0.1429659E+00 0.4743113E-01 0.2066112E+01 0.9397959E-01 0.3613530E-01 -0.3652913E-01 -0.3938237E-03
114 2.844204 -1.594631 -0.096569 0.7325406E-01 0.3334029E+00 0.3031128E+00 0.2650716E+01 0.2502403E-01 0.9239035E-01 -0.1014300E+00 -0.9039613E-02
115 3.244209 1.895859 0.062825 0.1674572E+00 0.6476349E+00 0.1500170E+01 0.5413226E+01 0.5820076E-01 0.2540139E+00 -0.3461191E+00 -0.9210517E-01
116 3.184734 -3.200422 -0.282711 0.1999420E+00 0.7540640E+00 0.2149889E+01 0.6247579E+01 0.2501962E-01 0.3219721E+00 -0.4554282E+00 -0.1334561E+00
117 3.404889 0.142273 0.281745 0.1913757E+00 0.7822207E+00 0.2070759E+01 0.5598805E+01 0.3159985E-01 0.3128493E+00 -0.4301435E+00 -0.1172942E+00
118 3.438006 1.243003 1.465101 0.2017845E+00 0.7541826E+00 0.2191189E+01 0.6342828E+01 0.5071588E-01 0.3250159E+00 -0.4614861E+00 -0.1364702E+00
119 -4.324512 -1.184425 -0.182177 0.2279975E+00 0.8443869E+00 0.2804391E+01 0.6944196E+01 0.2160215E-01 0.3850473E+00 -0.5589979E+00 -0.1739506E+00
120 -1.733904 2.803757 0.256247 0.1508123E+00 0.6475957E+00 0.1308233E+01 0.4546779E+01 0.3599845E-01 0.2306191E+00 -0.2993392E+00 -0.6872014E-01
121 -1.313534 0.961947 3.118600 0.9567642E-01 0.4211054E+00 0.5181600E+00 0.3275145E+01 0.3487606E-01 0.1276501E+00 -0.1500239E+00 -0.2237376E-01
122 -2.082272 1.440719 0.467666 0.5427274E-01 0.2102785E+00 0.1158652E+00 0.2549498E+01 0.3249009E-01 0.5738410E-01 -0.6219858E-01 -0.4814481E-02
123 1.562938 2.009263 3.856213 0.2350924E+00 0.8472673E+00 0.2926765E+01 0.7283223E+01 0.9144385E-02 0.3983294E+00 -0.5848420E+00 -0.1865126E+00
124 4.526594 1.153112 0.412021 0.2353015E+00 0.8669001E+00 0.2979305E+01 0.7128837E+01 0.9933790E-02 0.4019829E+00 -0.5872408E+00 -0.1852579E+00
125 -3.148954 3.300517 0.272747 0.2354312E+00 0.8851001E+00 0.3032581E+01 0.6988663E+01 0.5263251E-03 0.4052528E+00 -0.5892306E+00 -0.1839778E+00
126 -1.633175 -2.961733 0.295061 0.1167762E+00 0.5214524E+00 0.7990278E+00 0.3686852E+01 0.4363110E-01 0.1670136E+00 -0.2036642E+00 -0.3665055E-01
127 -0.771573 0.211009 0.112684 0.1566981E+00 0.3706029E+00 0.8087124E+00 0.8468583E+01 0.3580259E-02 0.1925372E+00 -0.2924237E+00 -0.9988649E-01

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
43 -1.608741 -0.285597 -1.243933 0.8032426E-02 0.2843670E-01 0.8641252E-03 0.7806898E+00 -0.2060569E+01 0.5664460E-02 -0.4219745E-02 0.1444715E-02
45 -0.717446 -0.718520 1.580007 0.6049521E-02 0.2227045E-01 0.3674658E-03 0.6214686E+00 -0.1368716E+01 0.4288424E-02 -0.3009236E-02 0.1279188E-02
50 -2.320210 0.115010 1.519520 0.2620848E-01 0.9788702E-01 0.1150191E-01 0.1627887E+01 -0.2400882E+01 0.2295405E-01 -0.2143634E-01 0.1517708E-02
51 1.094546 -1.120303 -1.392793 0.6598805E-02 0.2124389E-01 0.5315244E-03 0.7530456E+00 -0.2623777E+01 0.4207215E-02 -0.3103459E-02 0.1103757E-02
53 -1.695663 -1.675194 1.635882 0.3831659E-02 0.1418295E-01 0.2064840E-03 0.4558528E+00 -0.2047539E+01 0.2633215E-02 -0.1720691E-02 0.9125236E-03
56 -2.780313 0.546917 0.094451 0.2869727E-01 0.1094994E+00 0.1444651E-01 0.1692787E+01 -0.2395956E+01 0.2597321E-01 -0.2457156E-01 0.1401653E-02
58 -2.172375 1.078341 1.634163 0.1898320E-01 0.6295565E-01 0.3622791E-02 0.1478635E+01 -0.1621723E+01 0.1437129E-01 -0.1300367E-01 0.1367621E-02
62 -0.311136 1.000350 1.604606 0.5985112E-02 0.2248897E-01 0.3638097E-03 0.6045478E+00 -0.1340062E+01 0.4314648E-02 -0.3007053E-02 0.1307595E-02
63 -1.297747 -1.219445 0.149322 0.9514958E-02 0.3648304E-01 0.1065582E-02 0.8069878E+00 -0.1444546E+01 0.7307230E-02 -0.5493700E-02 0.1813530E-02
68 -0.558109 2.280123 1.611766 0.3988782E-02 0.1596398E-01 0.2426627E-03 0.4330512E+00 -0.1707159E+01 0.2948713E-02 -0.1906433E-02 0.1042281E-02
69 0.466334 1.558087 -1.271238 0.7992756E-02 0.2795658E-01 0.8202665E-03 0.7875718E+00 -0.1982765E+01 0.5576838E-02 -0.4164532E-02 0.1412306E-02
74 -0.468419 1.627958 0.135007 0.1099053E-01 0.4418593E-01 0.1551441E-02 0.8472802E+00 -0.1430633E+01 0.8924232E-02 -0.6801982E-02 0.2122250E-02
75 2.023429 1.304468 1.545006 0.1830582E-01 0.6240980E-01 0.4093953E-02 0.1403920E+01 -0.1931560E+01 0.1405240E-01 -0.1250234E-01 0.1550052E-02
76 1.047388 -1.999237 1.461241 0.2332889E-01 0.8436928E-01 0.9240600E-02 0.1555675E+01 -0.3126781E+01 0.1953035E-01 -0.1796837E-01 0.1561975E-02
79 0.150814 -2.397342 1.547031 0.1837852E-01 0.5921264E-01 0.3736251E-02 0.1489531E+01 -0.1951613E+01 0.1354374E-01 -0.1228431E-01 0.1259425E-02
81 1.681470 -0.492604 0.126585 0.8352010E-02 0.3243958E-01 0.8786058E-03 0.7303365E+00 -0.1493902E+01 0.6393755E-02 -0.4677615E-02 0.1716140E-02
83 -0.065735 0.058215 3.169203 0.1106100E-01 0.5033370E-01 0.1733079E-02 0.7517583E+00 -0.1287089E+01 0.9965566E-02 -0.7347706E-02 0.2617859E-02
87 0.892777 -0.290148 1.566320 0.5995780E-02 0.2268142E-01 0.3843156E-03 0.6012001E+00 -0.1376164E+01 0.4348407E-02 -0.3026458E-02 0.1321949E-02
95 1.193857 1.854302 1.529366 0.2881496E-01 0.1056534E+00 0.1483728E-01 0.1766416E+01 -0.3219690E+01 0.2538507E-01 -0.2435678E-01 0.1028291E-02
97 0.889800 -2.650543 0.013056 0.2618146E-01 0.9753216E-01 0.1170099E-01 0.1631004E+01 -0.2549326E+01 0.2288350E-01 -0.2138396E-01 0.1499541E-02
100 1.436471 -2.139739 0.904388 0.2350448E-01 0.8496255E-01 0.9528514E-02 0.1564240E+01 -0.3221440E+01 0.1969800E-01 -0.1815536E-01 0.1542638E-02
106 2.314729 -0.618520 1.628410 0.3520190E-02 0.1381342E-01 0.1579985E-03 0.4063704E+00 -0.1432293E+01 0.2536127E-02 -0.1618899E-02 0.9172281E-03
113 2.177983 1.683662 0.171228 0.2936160E-01 0.1132403E+00 0.1742769E-01 0.1700507E+01 -0.3813292E+01 0.2689696E-01 -0.2548385E-01 0.1413113E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
44 -1.430339 -1.396968 1.411001 0.3636488E-02 0.1389952E-01 0.1001210E-03 0.4263343E+00 -0.2505363E+00 0.2563497E-02 -0.1652114E-02 0.9113834E-03
47 -0.512104 1.910820 1.430078 0.3823569E-02 0.1540874E-01 0.1269066E-03 0.4181137E+00 -0.3808332E+00 0.2836564E-02 -0.1820945E-02 0.1015619E-02
64 -0.051113 0.012590 1.873768 0.3541855E-02 0.1302745E-01 0.6315219E-04 0.4353165E+00 -0.3259759E+00 0.2407536E-02 -0.1558209E-02 0.8493264E-03
93 1.897695 -0.557158 1.370982 0.3289291E-02 0.1312139E-01 0.8032702E-04 0.3820648E+00 -0.3759405E+00 0.2395783E-02 -0.1511218E-02 0.8845650E-03

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 78 1 13 2.383188 2.385413 29
2 126 1 24 1.998947 1.999128 25
3 73 1 33 1.875889 1.876016 29
4 85 1 39 1.920041 1.920367 27
5 71 1 41 1.794926 1.794938 24
6 116 2 5 1.813849 1.813879 23
7 96 3 15 2.254835 2.256008 30
8 104 3 23 1.755509 1.755541 24
9 70 3 25 1.969747 1.970028 26
10 105 3 26 1.758044 1.758072 27
11 111 3 34 2.043468 2.044201 27
12 103 3 40 2.165834 2.166344 28
13 59 4 16 2.564438 2.565983 31
14 61 4 21 1.792022 1.792040 26
15 65 4 22 1.879404 1.879594 28
16 121 4 27 2.080995 2.081187 25
17 66 4 35 1.931948 1.932359 26
18 57 4 38 2.236438 2.237186 27
19 101 5 13 2.427939 2.429796 29
20 114 5 18 2.174231 2.174378 26
21 110 5 28 1.815783 1.815844 23
22 109 5 29 2.195142 2.195465 27
23 108 5 39 2.041927 2.042289 26
24 123 6 8 1.751718 1.751728 25
25 94 6 15 2.580903 2.582639 32
26 89 6 20 1.883427 1.883710 26
27 88 6 27 1.838401 1.838663 24
28 90 6 31 2.195006 2.195929 28
29 102 6 40 1.872971 1.873575 25
30 125 7 9 1.749983 1.749995 23
31 122 7 16 2.344055 2.346025 27
32 120 7 25 1.905082 1.905329 26
33 49 7 32 1.841852 1.842291 24
34 60 7 38 1.795793 1.795918 27
35 46 10 16 2.361544 2.362594 29
36 54 10 17 1.769302 1.769487 24
37 52 10 24 1.899517 1.899702 26
38 48 10 32 2.156150 2.156935 28
39 55 10 35 2.058664 2.059211 26
40 119 10 37 1.763265 1.763285 23
41 80 11 13 2.639875 2.641247 31
42 99 11 19 1.795750 1.795766 28
43 107 11 20 2.009467 2.009743 27
44 77 11 22 2.071582 2.071753 25
45 98 11 29 1.886788 1.887051 28
46 72 11 33 2.072996 2.073481 28
47 112 12 15 2.496805 2.498407 29
48 117 12 18 1.818631 1.818766 25
49 124 12 30 1.750360 1.750371 24
50 118 12 31 1.808099 1.808369 23
51 115 12 34 1.880182 1.880664 25
52 86 13 29 2.632954 2.635169 33
53 82 13 36 1.734580 1.734637 24
54 42 14 17 3.062114 3.089338 33
55 67 14 23 3.051083 3.080127 33
56 92 14 28 3.235383 3.280567 35
57 84 14 36 1.645945 1.645954 23
58 91 15 36 1.769688 1.769721 25
59 127 16 36 1.774313 1.774384 23

Timing

Factor
Cpu 134109.09
System 338.81
Elapsed 135311.71


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