GENERAL INFO

Title: /AsMoW As01Mo06W05O39-1H-iso-1633410
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115712
Program: ADF 2019
Author: Buils, Jordi
Formula: HAsMo6O39W5
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( PBEc PBEx )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM
Temperature 298.150000 K
Pressure 1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: -6
Multiplicity: 1

Solvation input

Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 1.93000 Å
Dielectric Constant (EPSL) 78.39000
COSMO equation is solved iteratively- conjugate-gradient
Maximun of Iterations for Charges (NCIX) 1000
Criterion for Charge convergence (CCNV) 1.0E-08
Geometry-dependent empirical factor 0.00000

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.75
System 0.05
Elapsed 2.49

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.57
System 0.06
Elapsed 1.98

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.48
System 0.06
Elapsed 1.76

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.99
System 0.04
Elapsed 1.29

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.68
System 0.07
Elapsed 3.00

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -347.3204 eV
Kinetic Energy 407.3960 eV
Coulomb (Steric+OrbInt) Energy -94.6628 eV
XC Energy -367.8042 eV
Solvation -42.7029 eV
Total Bonding Energy -445.0943 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000077587
Orthogonalized Fragments: 0.00039483128355
SCF: 0.00023995896756

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
-2.11360581 -1.02501202 -1.28751929 2.67874692

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.54538998 2.45494573 2.14520931 16.30408465 8.71908998 1.24130533

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.847820 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.941 41.126 226.127 316.194
Internal Energy (kcal.mol-1): 0.889 0.889 125.390 127.167
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 216.383 222.345
G (kJ.mol-1 // kcal.mol-1) -42805 // -10230.6

QTAIM

Geometry in the CP search

Atom x y z
W 0.095168 -2.580222 2.531285
W 2.609695 2.521092 -0.132969
W -2.502034 0.160228 2.613290
W 2.530453 -0.147802 2.556661
W 2.493640 -0.027787 -2.616339
As -0.079992 -0.078054 -0.066555
Mo 0.121399 2.523961 -2.531323
Mo -0.071500 2.607646 2.512505
Mo 2.490633 -2.648770 0.011862
Mo -2.593793 2.482853 0.055462
Mo -2.644481 -2.514311 -0.099260
Mo -2.491356 -0.276393 -2.734483
O 0.922716 -1.048023 0.932412
O -1.069320 -1.032083 -1.049842
O 0.978903 0.896691 -1.002337
O -0.984093 0.953101 0.965409
O -2.990847 -1.122511 1.157650
O 3.025316 -1.168414 -1.143254
O -3.049283 1.165000 -1.084862
O 2.994343 1.187497 1.194650
O 1.311727 -1.140041 -3.271422
O 1.103791 1.139619 2.973308
O -1.158376 1.136068 -2.979355
O -1.156526 -1.149351 3.024078
O -1.140323 3.011766 -1.105409
O -1.179169 -3.013456 1.203360
O 1.159307 3.049676 1.153189
O 1.243090 -3.258511 -1.071307
O 3.389939 -1.468910 1.572012
O -3.461332 -1.584713 -1.569575
O 3.438577 1.561362 -1.473212
O -3.429969 1.504724 1.588765
O 1.452919 -1.485865 3.452571
O 1.540824 1.561586 -3.395953
O -1.507834 1.512763 3.477239
O -1.828310 -1.443455 -3.844842
O -1.603940 -3.675718 -1.282249
O -1.520146 3.393466 1.574498
O 1.537726 -3.436124 1.612224
O 1.494230 3.423879 -1.460442
O -0.237838 -3.760449 3.770929
O 3.852077 -0.163837 -3.719955
O -0.222404 3.743063 -3.712908
O 0.259510 3.776244 3.753674
O 3.817162 -3.766885 -0.160591
O 3.780541 3.763314 0.222022
O -3.775710 3.736735 -0.200866
O -3.911399 -3.633549 0.280483
O -3.862004 0.351935 -3.617654
O -3.718528 -0.206782 3.807633
O 3.696963 0.211852 3.802270
H -0.641643 -3.423405 -1.278177

Total CPs

Type CP Number
3,-3 52
3,+1 41
3,-1 79
3,+3 13

CP type: (3,-3) Atom

CP # x y z rho
1 0.095168 -2.580222 2.531285 0.4361414E+07
2 2.609695 2.521092 -0.132969 0.4361414E+07
3 -2.502034 0.160228 2.613290 0.4361414E+07
4 2.530453 -0.147802 2.556661 0.4361414E+07
5 2.493640 -0.027787 -2.616339 0.4361414E+07
6 -0.079992 -0.078054 -0.066555 0.4276087E+05
7 0.121399 2.523961 -2.531323 0.1240648E+06
8 -0.071500 2.607646 2.512505 0.1240649E+06
9 2.490633 -2.648770 0.011862 0.1240648E+06
10 -2.593793 2.482853 0.055462 0.1240649E+06
11 -2.644481 -2.514311 -0.099260 0.1240649E+06
12 -2.491356 -0.276393 -2.734483 0.1240648E+06
13 0.922716 -1.048023 0.932412 0.3190215E+03
14 -1.069320 -1.032083 -1.049842 0.3190982E+03
15 0.978903 0.896691 -1.002337 0.3190248E+03
16 -0.984093 0.953101 0.965409 0.3190249E+03
17 -2.990847 -1.122511 1.157650 0.3189638E+03
18 3.025316 -1.168414 -1.143254 0.3188820E+03
19 -3.049283 1.165000 -1.084862 0.3191977E+03
20 2.994343 1.187497 1.194650 0.3188493E+03
21 1.311727 -1.140041 -3.271422 0.3193417E+03
22 1.103791 1.139619 2.973308 0.3189443E+03
23 -1.158376 1.136068 -2.979355 0.3189632E+03
24 -1.156526 -1.149351 3.024078 0.3188706E+03
25 -1.140323 3.011766 -1.105409 0.3189993E+03
26 -1.179169 -3.013456 1.203360 0.3189331E+03
27 1.159307 3.049676 1.153189 0.3189695E+03
28 1.243090 -3.258511 -1.071307 0.3193824E+03
29 3.389939 -1.468910 1.572012 0.3190465E+03
30 -3.461332 -1.584713 -1.569575 0.3190534E+03
31 3.438577 1.561362 -1.473212 0.3190383E+03
32 -3.429969 1.504724 1.588765 0.3190035E+03
33 1.452919 -1.485865 3.452571 0.3189358E+03
34 1.540824 1.561586 -3.395953 0.3190207E+03
35 -1.507834 1.512763 3.477239 0.3190128E+03
36 -1.828310 -1.443455 -3.844842 0.3194371E+03
37 -1.603940 -3.675718 -1.282249 0.3187993E+03
38 -1.520146 3.393466 1.574498 0.3190998E+03
39 1.537726 -3.436124 1.612224 0.3189890E+03
40 1.494230 3.423879 -1.460442 0.3190021E+03
41 -0.237838 -3.760449 3.770929 0.3192979E+03
42 3.852077 -0.163837 -3.719955 0.3192473E+03
43 -0.222404 3.743063 -3.712908 0.3194460E+03
44 0.259510 3.776244 3.753674 0.3194155E+03
45 3.817162 -3.766885 -0.160591 0.3193909E+03
46 3.780541 3.763314 0.222022 0.3192934E+03
47 -3.775710 3.736735 -0.200866 0.3193990E+03
48 -3.911399 -3.633549 0.280483 0.3194465E+03
49 -3.862004 0.351935 -3.617654 0.3193929E+03
50 -3.718528 -0.206782 3.807633 0.3192987E+03
51 3.696963 0.211852 3.802270 0.3192886E+03
52 -0.641643 -3.423405 -1.278177 0.4446163E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
53 -0.039865 -2.278854 -1.037998 0.6112432E-02 0.2358936E-01 0.7233218E-03 0.5969260E+00 -0.4554166E+01 0.4518272E-02 -0.3139205E-02 0.1379067E-02
54 -0.556706 -0.564379 1.652747 0.8732362E-02 0.3430335E-01 0.9187260E-03 0.7438685E+00 -0.1420725E+01 0.6780441E-02 -0.4985045E-02 0.1795397E-02
55 -2.241629 -1.183713 -1.411112 0.2961168E-01 0.1234598E+00 0.2190313E-01 0.1581950E+01 -0.6108992E+01 0.2871442E-01 -0.2656391E-01 0.2150515E-02
58 -1.722139 0.493818 -0.562413 0.9055983E-02 0.3427834E-01 0.1037378E-02 0.7909566E+00 -0.1578955E+01 0.6842752E-02 -0.5115919E-02 0.1726833E-02
60 -2.923641 0.192419 0.214535 0.5850247E-02 0.2447514E-01 0.6794915E-03 0.5347839E+00 -0.3046475E+01 0.4624562E-02 -0.3130338E-02 0.1494224E-02
64 -0.569609 0.502483 -1.669683 0.9328754E-02 0.3592351E-01 0.1120911E-02 0.7930012E+00 -0.1554401E+01 0.7174225E-02 -0.5367574E-02 0.1806651E-02
66 -2.923242 -0.282585 -0.306227 0.5404065E-02 0.2254496E-01 0.4280556E-03 0.5086643E+00 -0.1428708E+01 0.4235319E-02 -0.2834398E-02 0.1400921E-02
69 0.346614 -1.922748 -0.715041 0.5797854E-02 0.2259791E-01 0.5348477E-03 0.5705893E+00 -0.2016234E+01 0.4303574E-02 -0.2957670E-02 0.1345904E-02
71 -1.045187 1.406440 2.183119 0.2482380E-01 0.9576722E-01 0.1107747E-01 0.1519999E+01 -0.2472910E+01 0.2202646E-01 -0.2011111E-01 0.1915348E-02
74 -2.190273 1.347526 1.104422 0.2713874E-01 0.1070909E+00 0.1516150E-01 0.1577042E+01 -0.3322955E+01 0.2488544E-01 -0.2299815E-01 0.1887289E-02
79 1.659934 0.474812 0.540424 0.7475119E-02 0.2936192E-01 0.6599794E-03 0.6706959E+00 -0.1400879E+01 0.5714191E-02 -0.4087903E-02 0.1626288E-02
80 0.533864 1.671423 0.489807 0.7294294E-02 0.2847784E-01 0.6204047E-03 0.6638626E+00 -0.1400523E+01 0.5534031E-02 -0.3948601E-02 0.1585430E-02
82 0.186134 2.976597 -0.155171 0.5678857E-02 0.2349654E-01 0.6101185E-03 0.5301240E+00 -0.2437068E+01 0.4435093E-02 -0.2996051E-02 0.1439042E-02
83 -1.682506 -0.550199 0.522570 0.9728622E-02 0.3702170E-01 0.1201005E-02 0.8252312E+00 -0.1567621E+01 0.7443262E-02 -0.5631097E-02 0.1812164E-02
86 1.650495 -0.603904 -0.532688 0.8558085E-02 0.3408356E-01 0.8996946E-03 0.7239288E+00 -0.1413204E+01 0.6708680E-02 -0.4896470E-02 0.1812211E-02
89 -0.645951 -1.690517 0.491134 0.8990792E-02 0.3412831E-01 0.9809356E-03 0.7849253E+00 -0.1511382E+01 0.6804225E-02 -0.5076373E-02 0.1727852E-02
90 -0.349956 -1.022497 -2.758648 0.3376129E-02 0.1363485E-01 0.1323860E-03 0.3839971E+00 -0.1278895E+01 0.2490631E-02 -0.1572549E-02 0.9180814E-03
91 0.019422 -3.082651 0.043106 0.4960447E-02 0.1951528E-01 0.4730241E-03 0.5094557E+00 -0.4709980E+01 0.3666804E-02 -0.2454787E-02 0.1212016E-02
95 -0.212612 2.953641 0.242006 0.5631199E-02 0.2353188E-01 0.5814128E-03 0.5219450E+00 -0.2114198E+01 0.4433744E-02 -0.2984519E-02 0.1449225E-02
96 -0.527306 1.627695 -0.565852 0.8579025E-02 0.3292248E-01 0.8760860E-03 0.7525185E+00 -0.1459007E+01 0.6519362E-02 -0.4808104E-02 0.1711257E-02
97 -2.007452 2.011781 2.046962 0.1215713E-01 0.5644047E-01 0.1809045E-02 0.7847673E+00 -0.1115255E+01 0.1125227E-01 -0.8394425E-02 0.2857846E-02
98 -1.768922 1.722663 -1.720202 0.1111677E-01 0.5393117E-01 0.1985665E-02 0.7075188E+00 -0.1287812E+01 0.1057842E-01 -0.7674040E-02 0.2904376E-02
99 -1.381536 2.155913 1.097464 0.2624456E-01 0.1044568E+00 0.1499689E-01 0.1529005E+01 -0.4198774E+01 0.2406425E-01 -0.2201431E-01 0.2049944E-02
101 -1.764326 -1.739741 1.765762 0.1226587E-01 0.6124020E-01 0.2498020E-02 0.7340750E+00 -0.1251597E+01 0.1207982E-01 -0.8849591E-02 0.3230229E-02
107 -0.210004 0.186482 2.926420 0.5879450E-02 0.2445735E-01 0.6568187E-03 0.5396328E+00 -0.2486347E+01 0.4626140E-02 -0.3137944E-02 0.1488196E-02
109 0.342734 -0.825276 -1.960433 0.5280883E-02 0.2043927E-01 0.5147045E-03 0.5399149E+00 -0.3817810E+01 0.3866356E-02 -0.2622895E-02 0.1243461E-02
111 0.149331 -0.180356 2.938024 0.5878422E-02 0.2436214E-01 0.6574074E-03 0.5415839E+00 -0.2509910E+01 0.4610112E-02 -0.3129690E-02 0.1480422E-02
126 1.256023 -1.171393 2.158673 0.2670308E-01 0.1046344E+00 0.1522056E-01 0.1571113E+01 -0.4475619E+01 0.2428876E-01 -0.2241891E-01 0.1869846E-02
128 0.504017 0.453256 1.644038 0.8279367E-02 0.3269228E-01 0.8326801E-03 0.7142164E+00 -0.1419921E+01 0.6421604E-02 -0.4670137E-02 0.1751467E-02
132 -0.301725 -0.514314 -3.165200 0.3400376E-02 0.1353629E-01 0.1534317E-03 0.3914339E+00 -0.1459990E+01 0.2476822E-02 -0.1569571E-02 0.9072506E-03
136 1.249035 2.132802 -1.193063 0.2579973E-01 0.1024123E+00 0.1514415E-01 0.1515722E+01 -0.6759970E+01 0.2353658E-01 -0.2147008E-01 0.2066502E-02
138 1.991325 -2.010284 2.019610 0.1209910E-01 0.5636259E-01 0.1791341E-02 0.7796096E+00 -0.1097616E+01 0.1122463E-01 -0.8358617E-02 0.2866015E-02
140 1.396043 -2.229685 1.027748 0.2717400E-01 0.1070151E+00 0.1423382E-01 0.1581579E+01 -0.2641407E+01 0.2488805E-01 -0.2302232E-01 0.1865724E-02
146 1.306925 1.118594 -2.189671 0.2846177E-01 0.1158277E+00 0.1987724E-01 0.1578472E+01 -0.9843603E+01 0.2692258E-01 -0.2488822E-01 0.2034359E-02
152 2.944298 -0.128336 0.157139 0.4902204E-02 0.1993252E-01 0.4572029E-03 0.4890687E+00 -0.3126460E+01 0.3728270E-02 -0.2473408E-02 0.1254861E-02
155 1.584443 -1.989421 -1.952108 0.6770672E-02 0.3021951E-01 0.9471091E-03 0.5525592E+00 -0.1983993E+01 0.5732337E-02 -0.3909798E-02 0.1822539E-02
159 1.729352 1.781875 1.753145 0.1229023E-01 0.6139541E-01 0.2510704E-02 0.7346448E+00 -0.1248775E+01 0.1211189E-01 -0.8874935E-02 0.3236958E-02
160 2.197568 1.023589 -1.408873 0.2550340E-01 0.9785922E-01 0.1224692E-01 0.1555995E+01 -0.2880034E+01 0.2265439E-01 -0.2084397E-01 0.1810416E-02
162 2.019061 2.000407 -1.989784 0.1197476E-01 0.5593972E-01 0.1759007E-02 0.7720952E+00 -0.1100715E+01 0.1112290E-01 -0.8260875E-02 0.2862027E-02
166 2.147035 -1.478401 1.005529 0.2486955E-01 0.9574616E-01 0.1094571E-01 0.1525007E+01 -0.2373983E+01 0.2204159E-01 -0.2014664E-01 0.1894949E-02
183 0.564609 -1.666633 -1.685157 0.3209817E-02 0.1227179E-01 0.8804127E-04 0.3921985E+00 -0.1147859E+01 0.2245838E-02 -0.1423730E-02 0.8221081E-03

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 -1.870183 -2.758783 0.583395 0.1079520E+00 0.4404517E+00 0.5956547E+00 0.3829121E+01 0.1676849E-01 0.1436812E+00 -0.1772495E+00 -0.3356831E-01
57 -3.321063 -3.112488 0.102015 0.2297184E+00 0.8481886E+00 0.2844733E+01 0.7000250E+01 0.7684341E-03 0.3887620E+00 -0.5654768E+00 -0.1767148E+00
59 -1.821548 -1.735872 -0.558544 0.4850242E-01 0.1975034E+00 0.9805322E-01 0.2250666E+01 0.1801076E-01 0.5143865E-01 -0.5350146E-01 -0.2062806E-02
61 -2.018637 2.941801 0.851708 0.9903284E-01 0.3899107E+00 0.4751526E+00 0.3746394E+01 0.2035138E-01 0.1258501E+00 -0.1542225E+00 -0.2837240E-01
63 -3.012408 1.959204 0.864771 0.1171158E+00 0.4489309E+00 0.6741842E+00 0.4303213E+01 0.3350583E-01 0.1553154E+00 -0.1983980E+00 -0.4308264E-01
65 -2.983508 -0.960887 -2.107398 0.1171333E+00 0.4391346E+00 0.6676457E+00 0.4400303E+01 0.3792939E-01 0.1537026E+00 -0.1976216E+00 -0.4391900E-01
67 -3.224544 0.059529 -3.204057 0.2215628E+00 0.8185084E+00 0.2630578E+01 0.6829958E+01 0.2057026E-01 0.3693505E+00 -0.5340739E+00 -0.1647234E+00
68 -2.933319 0.082448 0.095989 0.5868799E-02 0.2377900E-01 0.7933892E-03 0.5533522E+00 0.2069838E+01 0.4511423E-02 -0.3078097E-02 0.1433327E-02
70 -2.980290 0.873982 2.054375 0.1487481E+00 0.5851465E+00 0.1174802E+01 0.4917765E+01 0.5285567E-01 0.2174250E+00 -0.2885633E+00 -0.7113833E-01
72 -2.768281 0.474340 -1.866394 0.6017971E-01 0.2528557E+00 0.1697380E+00 0.2518588E+01 0.8995260E-02 0.6867760E-01 -0.7414127E-01 -0.5463668E-02
75 -2.822118 1.776140 -0.550828 0.1897959E+00 0.7634756E+00 0.2007445E+01 0.5657562E+01 0.2375677E-01 0.3072214E+00 -0.4235739E+00 -0.1163525E+00
76 -1.709637 0.543029 1.750127 0.4916728E-01 0.1970511E+00 0.9680737E-01 0.2307604E+01 0.1420463E-01 0.5178834E-01 -0.5431391E-01 -0.2525573E-02
77 -3.054335 -2.013472 -0.879714 0.1425427E+00 0.5473434E+00 0.1039310E+01 0.4896979E+01 0.7667466E-01 0.2029043E+00 -0.2689727E+00 -0.6606842E-01
78 -2.806460 -1.777752 0.569672 0.1429426E+00 0.6011594E+00 0.1126688E+01 0.4479466E+01 0.2530143E-01 0.2123963E+00 -0.2745027E+00 -0.6210644E-01
81 -0.545287 2.760204 -1.774993 0.1243474E+00 0.5128152E+00 0.8159525E+00 0.4162747E+01 0.9000776E-02 0.1744159E+00 -0.2206279E+00 -0.4621206E-01
84 -2.136056 -0.900505 -3.326151 0.2242352E+00 0.8480967E+00 0.2741955E+01 0.6724718E+01 0.1339117E-01 0.3789833E+00 -0.5459424E+00 -0.1669591E+00
85 0.055634 -2.188535 -1.008807 0.6123369E-02 0.2356114E-01 0.8262180E-03 0.5994242E+00 0.3608355E+01 0.4515319E-02 -0.3140354E-02 0.1374965E-02
87 -2.744496 -0.519283 1.839037 0.1206685E+00 0.5001859E+00 0.7840426E+00 0.4059491E+01 0.1269512E-01 0.1679685E+00 -0.2108905E+00 -0.4292201E-01
88 -1.748203 -0.633079 -1.850236 0.5141687E-01 0.2104371E+00 0.1149165E+00 0.2328092E+01 0.1365805E-01 0.5548607E-01 -0.5836284E-01 -0.2876778E-02
92 -2.069765 -3.108903 -0.712523 0.1335484E+00 0.4893870E+00 0.8758860E+00 0.4913133E+01 0.1256830E+00 0.1817488E+00 -0.2411509E+00 -0.5940205E-01
94 -1.961221 0.883411 3.058508 0.1647310E+00 0.6427693E+00 0.1457633E+01 0.5307016E+01 0.5963262E-01 0.2492610E+00 -0.3378297E+00 -0.8856869E-01
100 -1.756790 1.686660 0.501821 0.4452837E-01 0.1823471E+00 0.8072080E-01 0.2114019E+01 0.1080774E-01 0.4645306E-01 -0.4731936E-01 -0.8662960E-03
103 -1.821541 2.745351 -0.556672 0.1347222E+00 0.5499980E+00 0.9711407E+00 0.4435924E+01 0.1361245E-01 0.1933226E+00 -0.2491456E+00 -0.5582306E-01
104 -1.782657 -0.539598 2.814003 0.1463097E+00 0.6175792E+00 0.1211141E+01 0.4532893E+01 0.1732387E-01 0.2195724E+00 -0.2847500E+00 -0.6517759E-01
105 0.016017 -3.373786 -1.193513 0.2611958E-01 0.8654481E-01 0.2865117E-01 0.1830835E+01 0.9860442E-02 0.2102619E-01 -0.2041617E-01 0.6100150E-03
106 -1.786180 0.466790 -2.845574 0.1258379E+00 0.5177278E+00 0.8463118E+00 0.4205948E+01 0.1351633E-01 0.1770187E+00 -0.2246054E+00 -0.4758670E-01
110 -0.840586 3.003899 2.005612 0.1523951E+00 0.5884954E+00 0.1203714E+01 0.5091218E+01 0.6095344E-01 0.2229225E+00 -0.2987211E+00 -0.7579864E-01
112 -0.260045 -1.262157 -3.514941 0.4837890E-02 0.1910672E-01 0.6673434E-03 0.4990993E+00 0.1761092E+00 0.3581793E-02 -0.2386906E-02 0.1194887E-02
113 -0.567348 -1.815349 2.778927 0.1320816E+00 0.5516235E+00 0.9637106E+00 0.4279313E+01 0.9439809E-02 0.1902943E+00 -0.2426828E+00 -0.5238845E-01
114 0.871976 2.001352 -2.968777 0.1423451E+00 0.5610137E+00 0.1051603E+01 0.4766622E+01 0.7865798E-01 0.2049248E+00 -0.2695962E+00 -0.6467136E-01
115 -0.516171 0.417253 0.430456 0.1787660E+00 0.4678878E+00 0.1191654E+01 0.8355001E+01 0.1165228E-02 0.2408647E+00 -0.3647576E+00 -0.1238928E+00
116 -0.520391 1.747627 1.707684 0.3976314E-01 0.1645298E+00 0.6239048E-01 0.1940154E+01 0.4619583E-01 0.4072219E-01 -0.4031192E-01 0.4102662E-03
117 -0.554065 1.787154 -2.750368 0.1310298E+00 0.5549060E+00 0.9373120E+00 0.4197694E+01 0.2283136E-01 0.1895395E+00 -0.2403526E+00 -0.5081305E-01
118 -0.589244 -2.791561 1.819928 0.1590100E+00 0.6622344E+00 0.1428813E+01 0.4856339E+01 0.2924304E-01 0.2443738E+00 -0.3231891E+00 -0.7881525E-01
119 -0.824422 2.020108 2.999408 0.1042055E+00 0.4063274E+00 0.5265474E+00 0.3913408E+01 0.2531911E-01 0.1339764E+00 -0.1663710E+00 -0.3239459E-01
122 0.260592 -0.932594 -2.038515 0.5295806E-02 0.2050529E-01 0.6227504E-03 0.5407137E+00 0.2424164E+01 0.3879527E-02 -0.2632732E-02 0.1246795E-02
123 -0.061331 3.175223 -3.162478 0.2302450E+00 0.8381987E+00 0.2825122E+01 0.7110766E+01 0.4636457E-03 0.3880429E+00 -0.5665361E+00 -0.1784932E+00
124 0.010963 2.964719 0.021440 0.5738656E-02 0.2292730E-01 0.7627484E-03 0.5528541E+00 0.1912602E+01 0.4349361E-02 -0.2966896E-02 0.1382465E-02
125 0.104216 3.231559 3.175908 0.2278828E+00 0.8197408E+00 0.2735622E+01 0.7146981E+01 0.3713958E-02 0.3807348E+00 -0.5565344E+00 -0.1757996E+00
127 0.400178 -0.545957 0.414901 0.1790068E+00 0.4697661E+00 0.1202742E+01 0.8340284E+01 0.2056099E-02 0.2415436E+00 -0.3656457E+00 -0.1241021E+00
129 0.428749 0.391087 -0.517266 0.1786936E+00 0.4672776E+00 0.1194719E+01 0.8360266E+01 0.5603160E-02 0.2406531E+00 -0.3644868E+00 -0.1238337E+00
131 -0.031168 0.001933 2.928126 0.5936562E-02 0.2385699E-01 0.8057949E-03 0.5621978E+00 0.2417193E+01 0.4535013E-02 -0.3105778E-02 0.1429235E-02
133 0.864200 -3.019338 2.029542 0.1545021E+00 0.6086192E+00 0.1274702E+01 0.5036841E+01 0.6634764E-01 0.2291664E+00 -0.3061781E+00 -0.7701165E-01
134 0.537582 1.676702 -1.735150 0.4543360E-01 0.1875204E+00 0.8490977E-01 0.2125820E+01 0.1403302E-01 0.4786319E-01 -0.4884626E-01 -0.9830774E-03
135 0.547882 1.827132 2.738647 0.1337763E+00 0.5561047E+00 0.9682030E+00 0.4335993E+01 0.1127743E-01 0.1931536E+00 -0.2472809E+00 -0.5412737E-01
137 1.837229 2.785459 0.548785 0.1176351E+00 0.4952353E+00 0.7515502E+00 0.3929735E+01 0.1219252E-01 0.1636285E+00 -0.2034482E+00 -0.3981970E-01
141 0.815555 -1.987776 3.002590 0.1328141E+00 0.5220060E+00 0.9154771E+00 0.4563989E+01 0.3211040E-01 0.1862689E+00 -0.2420363E+00 -0.5576741E-01
142 0.496955 -1.777720 1.695358 0.5065721E-01 0.2039125E+00 0.1045292E+00 0.2343715E+01 0.1332446E-01 0.5389845E-01 -0.5681877E-01 -0.2920322E-02
143 0.846268 2.977895 -1.953843 0.1292995E+00 0.5028214E+00 0.8441020E+00 0.4530998E+01 0.5200022E-01 0.1787320E+00 -0.2317587E+00 -0.5302667E-01
144 1.701708 0.424707 -1.774108 0.4665180E-01 0.1830694E+00 0.8451288E-01 0.2275681E+01 0.1687357E-01 0.4787022E-01 -0.4997309E-01 -0.2102868E-02
145 0.581958 2.823073 1.789941 0.1510984E+00 0.6264671E+00 0.1263025E+01 0.4714997E+01 0.2681513E-01 0.2274858E+00 -0.2983548E+00 -0.7086902E-01
148 1.692309 -0.588877 1.709702 0.4074429E-01 0.1606074E+00 0.6010923E-01 0.2069946E+01 0.3968030E-01 0.4061992E-01 -0.4108800E-01 -0.4680749E-03
150 1.768320 0.536705 2.760676 0.1312932E+00 0.5499197E+00 0.9464111E+00 0.4249955E+01 0.1470546E-01 0.1890339E+00 -0.2405878E+00 -0.5155393E-01
151 2.760879 0.561538 1.830207 0.1315857E+00 0.5540159E+00 0.9634881E+00 0.4234205E+01 0.1270132E-01 0.1900783E+00 -0.2416527E+00 -0.5157437E-01
153 1.983074 0.815424 -3.009413 0.1211577E+00 0.4652005E+00 0.7399487E+00 0.4394318E+01 0.2419066E-01 0.1627101E+00 -0.2091200E+00 -0.4640992E-01
154 1.757696 1.675884 -0.558405 0.4020634E-01 0.1586850E+00 0.5847013E-01 0.2049124E+01 0.3139287E-01 0.3999604E-01 -0.4032085E-01 -0.3248048E-03
156 1.945585 -0.858481 3.016478 0.1447930E+00 0.5674233E+00 0.1106709E+01 0.4848626E+01 0.3899240E-01 0.2092049E+00 -0.2765539E+00 -0.6734903E-01
157 1.853713 -0.627347 -2.969984 0.2360023E+00 0.9017803E+00 0.3098367E+01 0.6887148E+01 0.1282734E-01 0.4090756E+00 -0.5927062E+00 -0.1836306E+00
158 1.982049 -3.040686 0.855650 0.1115373E+00 0.4226155E+00 0.6014684E+00 0.4214067E+01 0.2640623E-01 0.1446413E+00 -0.1836288E+00 -0.3898745E-01
161 1.350492 -2.141068 -2.108832 0.6995728E-02 0.2850361E-01 0.1362898E-02 0.6186354E+00 0.6195446E+00 0.5485325E-02 -0.3844746E-02 0.1640578E-02
164 2.004982 2.984008 -0.836446 0.1389240E+00 0.5421589E+00 0.1007338E+01 0.4736401E+01 0.3250066E-01 0.1973549E+00 -0.2591701E+00 -0.6181518E-01
165 2.754317 -1.865431 -0.599549 0.1281777E+00 0.5226715E+00 0.8696005E+00 0.4296075E+01 0.6573728E-02 0.1806718E+00 -0.2306756E+00 -0.5000388E-01
167 2.975932 -0.855667 2.019292 0.1781403E+00 0.6942508E+00 0.1720725E+01 0.5598012E+01 0.5396821E-01 0.2776428E+00 -0.3817229E+00 -0.1040801E+00
168 2.760542 -0.635992 -1.829584 0.1412901E+00 0.5767024E+00 0.1092386E+01 0.4579812E+01 0.7470663E-02 0.2061666E+00 -0.2681576E+00 -0.6199098E-01
169 3.199212 -3.246232 -0.079072 0.2238729E+00 0.8146814E+00 0.2657107E+01 0.6981703E+01 0.1393072E-01 0.3727746E+00 -0.5418788E+00 -0.1691042E+00
170 2.797215 1.808139 0.575577 0.1466590E+00 0.6156539E+00 0.1213693E+01 0.4565177E+01 0.1431046E-01 0.2197160E+00 -0.2855186E+00 -0.6580255E-01
171 3.039722 1.997762 -0.852161 0.1840961E+00 0.7167961E+00 0.1849921E+01 0.5727411E+01 0.5027311E-01 0.2905238E+00 -0.4018485E+00 -0.1113247E+00
172 2.943162 -2.020666 0.827368 0.8098508E-01 0.3218362E+00 0.3064961E+00 0.3245786E+01 0.3832514E-02 0.9716486E-01 -0.1138707E+00 -0.1670580E-01
173 3.161016 0.045860 3.230040 0.2396979E+00 0.8726092E+00 0.3082050E+01 0.7304105E+01 0.6955462E-02 0.4110028E+00 -0.6038532E+00 -0.1928505E+00
174 3.227386 -0.100530 -3.212720 0.2325674E+00 0.8570310E+00 0.2917101E+01 0.7071825E+01 0.1771873E-01 0.3953707E+00 -0.5764837E+00 -0.1811130E+00
175 1.675807 -1.815938 0.462592 0.4206044E-01 0.1709148E+00 0.7054754E-01 0.2050957E+01 0.1273498E-01 0.4309158E-01 -0.4345447E-01 -0.3628863E-03
176 2.974819 0.806929 -2.005108 0.8078470E-01 0.3244815E+00 0.3083024E+00 0.3206061E+01 0.1224503E-02 0.9742639E-01 -0.1137324E+00 -0.1630602E-01
177 -3.224944 3.152581 -0.079957 0.2246803E+00 0.8177345E+00 0.2672836E+01 0.6997492E+01 0.7976481E-02 0.3747095E+00 -0.5449854E+00 -0.1702759E+00
178 -3.159446 -0.037392 3.258382 0.2396052E+00 0.8856752E+00 0.3115819E+01 0.7191713E+01 0.1275773E-02 0.4130093E+00 -0.6045998E+00 -0.1915905E+00
179 -0.562000 -0.535551 -0.541147 0.1896449E+00 0.5113720E+00 0.1380555E+01 0.8435516E+01 0.2383364E-01 0.2649656E+00 -0.4020882E+00 -0.1371226E+00
180 -0.857293 -3.477909 -1.277822 0.3218611E+00 -0.1672013E+01 0.5803882E+01 -0.6229997E+01 0.3099101E-02 0.1553576E+00 -0.7287184E+00 -0.5733608E+00
182 -0.083897 -3.217822 3.201048 0.2396925E+00 0.8867986E+00 0.3119151E+01 0.7186966E+01 0.2384256E-02 0.4133578E+00 -0.6050159E+00 -0.1916581E+00
184 1.818922 -2.971191 -0.561211 0.2131348E+00 0.8209891E+00 0.2489562E+01 0.6383122E+01 0.2708850E-01 0.3551846E+00 -0.5051219E+00 -0.1499373E+00
185 3.242717 3.192584 0.058270 0.2400019E+00 0.8732563E+00 0.3089019E+01 0.7314128E+01 0.3756315E-02 0.4116722E+00 -0.6050304E+00 -0.1933582E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
62 -1.918438 1.926846 1.954555 0.1211104E-01 0.5556100E-01 0.1396996E-02 0.7921591E+00 -0.8309295E+00 0.1109405E-01 -0.8297847E-02 0.2796202E-02
73 -2.348562 -0.021367 -0.032338 0.4986627E-02 0.2039360E-01 0.2055173E-03 0.4918100E+00 -0.5146970E+00 0.3816840E-02 -0.2535281E-02 0.1281559E-02
93 -1.166462 1.102766 -1.126481 0.5231632E-02 0.2009694E-01 0.1465341E-03 0.5406032E+00 -0.2828805E+00 0.3802176E-02 -0.2580117E-02 0.1222059E-02
102 -1.131302 -1.134363 1.137939 0.5431240E-02 0.2121831E-01 0.1628294E-03 0.5450054E+00 -0.2016021E+00 0.4018222E-02 -0.2731866E-02 0.1286355E-02
108 -0.085217 -2.416597 -0.172167 0.3873072E-02 0.1556782E-01 0.1010960E-03 0.4228095E+00 -0.3791138E+00 0.2868895E-02 -0.1845836E-02 0.1023059E-02
120 0.055389 2.251755 -0.008158 0.4459486E-02 0.1819196E-01 0.1398485E-03 0.4576587E+00 -0.3300857E+00 0.3378897E-02 -0.2209805E-02 0.1169092E-02
121 0.002874 -0.042532 2.260509 0.4808248E-02 0.1972210E-01 0.1687776E-03 0.4785985E+00 -0.2893288E+00 0.3680307E-02 -0.2430089E-02 0.1250218E-02
130 1.076545 1.097383 1.042766 0.4506441E-02 0.1775414E-01 0.1161376E-03 0.4772029E+00 -0.2144910E+00 0.3312037E-02 -0.2185539E-02 0.1126498E-02
139 2.326722 -0.042398 0.058922 0.4199890E-02 0.1733675E-01 0.1393901E-03 0.4345523E+00 -0.2660443E+00 0.3203363E-02 -0.2072539E-02 0.1130824E-02
147 0.812572 -1.453827 -1.455445 0.3117968E-02 0.1215763E-01 0.6352566E-04 0.3771814E+00 -0.8020276E+00 0.2217340E-02 -0.1395272E-02 0.8220679E-03
149 -0.308788 -0.626279 -2.794257 0.3253736E-02 0.1305484E-01 0.1052028E-03 0.3771194E+00 -0.3818431E+00 0.2380941E-02 -0.1498173E-02 0.8827686E-03
163 1.925084 -1.948603 1.944133 0.1207822E-01 0.5588282E-01 0.1478505E-02 0.7840425E+00 -0.8693192E+00 0.1113941E-01 -0.8308110E-02 0.2831297E-02
181 1.948603 1.921875 -1.921065 0.1194936E-01 0.5541526E-01 0.1427735E-02 0.7766493E+00 -0.8629900E+00 0.1102914E-01 -0.8204457E-02 0.2824679E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 142 1 13 2.364078 2.365778 29
2 113 1 24 1.963918 1.964271 26
3 118 1 26 1.890769 1.891374 27
4 141 1 33 1.972277 1.972879 28
5 133 1 39 1.912646 1.913248 27
6 182 1 41 1.743715 1.743721 21
7 127 2 13 1.715866 1.715886 23
8 179 2 14 1.689910 1.689955 22
9 129 2 15 1.716705 1.716719 22
10 115 2 16 1.716284 1.716294 22
11 134 3 15 2.391886 2.393614 30
12 117 3 23 1.940310 1.940825 24
13 81 3 25 1.965484 1.966210 27
14 114 3 34 1.920551 1.921326 28
15 143 3 40 1.959925 1.960704 28
16 123 3 43 1.732211 1.732232 23
17 116 4 16 2.442099 2.443842 32
18 135 4 22 1.936170 1.936730 26
19 145 4 27 1.886270 1.886770 28
20 119 4 35 2.047568 2.048285 29
21 110 4 38 1.896298 1.896982 28
22 125 4 44 1.736574 1.736589 24
23 175 5 13 2.422430 2.423965 27
24 165 5 18 1.952341 1.952905 24
25 184 5 28 1.761080 1.761237 23
26 172 5 29 2.152879 2.153697 27
27 158 5 39 2.022156 2.022864 27
28 169 5 45 1.743445 1.743478 23
29 154 6 15 2.460481 2.462180 31
30 170 6 20 1.920678 1.921135 25
31 137 6 27 2.009285 2.009704 30
32 171 6 31 1.845096 1.845459 23
33 164 6 40 1.954858 1.955451 27
34 185 6 46 1.743563 1.743574 24
35 100 7 16 2.399849 2.401476 30
36 75 7 19 1.801262 1.801641 24
37 103 7 25 1.933893 1.934395 27
38 63 7 32 2.001736 2.002584 26
39 61 7 38 2.071087 2.071817 30
40 177 7 47 1.742082 1.742108 23
41 59 8 14 2.362569 2.364747 29
42 78 8 17 1.907066 1.907803 28
43 56 8 26 2.023142 2.023690 26
44 77 8 30 1.921776 1.922555 26
45 92 8 37 1.957308 1.958776 26
46 57 8 48 1.732623 1.732653 23
47 88 9 14 2.330508 2.332986 30
48 72 9 19 2.260564 2.261054 28
49 106 9 23 1.957510 1.958046 27
50 65 9 30 2.002389 2.003218 28
51 84 9 36 1.741999 1.742026 24
52 67 9 49 1.747416 1.747453 24
53 76 10 16 2.376617 2.378436 30
54 87 10 17 2.000811 2.001304 27
55 104 10 24 1.922013 1.922517 28
56 70 10 32 1.928312 1.928930 29
57 94 10 35 1.887907 1.888381 29
58 178 10 50 1.743849 1.743856 23
59 148 11 13 2.456298 2.457942 31
60 151 11 20 1.962980 1.963367 27
61 150 11 22 1.966320 1.966808 26
62 167 11 29 1.858380 1.858802 24
63 156 11 33 1.937562 1.938134 26
64 173 11 51 1.744029 1.744039 23
65 144 12 15 2.398769 2.400538 29
66 168 12 18 1.937444 1.937888 25
67 157 12 21 1.750189 1.750226 24
68 176 12 31 2.173716 2.174276 27
69 153 12 34 2.010414 2.011016 26
70 174 12 42 1.755514 1.755539 23
71 122 14 21 3.258291 3.303121 35
72 85 14 28 3.210091 3.215326 35
73 68 17 19 3.203901 3.215997 35
74 161 21 28 3.055018 3.066761 33
75 112 21 36 3.206353 3.209664 35
76 131 22 24 3.217295 3.221448 35
77 124 25 27 3.223508 3.227100 35
78 105 28 52 1.903209 1.905664 27
79 180 37 52 0.994833 0.994952 22

Timing

Factor
Cpu 255878.99
System 688.57
Elapsed 257976.83


Report data Creative Commons License
This HTML file Creative Commons License