GENERAL INFO

Title: /AsTaW As01Ta02W07O31-3H-iso-3601
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114757
Program: ADF 2019
Author: Buils, Jordi
Formula: H3AsO31Ta2W7
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: -2
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 0.54
System 0.04
Elapsed 1.40

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.01
System 0.04
Elapsed 1.69

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.79
System 0.06
Elapsed 3.08

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.69
System 0.04
Elapsed 1.47

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.81
System 0.05
Elapsed 2.57

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -311.8577 eV
Kinetic Energy 325.4517 eV
Coulomb (Steric+OrbInt) Energy -60.3346 eV
XC Energy -307.5684 eV
Solvation -6.4353 eV
Total Bonding Energy -360.7444 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000050164
Orthogonalized Fragments: 0.00038724876599
SCF: 0.00029584608664

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
-13.63674439 -12.50409165 -17.33345952 25.35274984

Quadrupole moment

XX YY ZZ XY XZ YZ
-0.04420678 5.24185043 -6.70332493 6.10388210 -10.28680775 -6.05967531

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.569440 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.963 40.870 203.612 293.445
Internal Energy (kcal.mol-1): 0.889 0.889 113.600 115.377
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 177.020 182.981
G (kJ.mol-1 // kcal.mol-1) -34687.4 // -8290.5

QTAIM

Geometry in the CP search

Atom x y z
W 0.396025 -2.362347 2.803998
W 0.051230 2.371076 -2.538828
W 2.410287 -2.567364 0.087242
W 2.469133 2.766474 0.042389
W -2.371166 2.727997 0.402849
W -2.543389 0.065670 2.494956
W 2.778146 0.353834 -2.359096
O 3.594724 -3.768007 -0.257731
O 3.611285 4.043911 0.223757
O -3.588459 3.848825 -0.093674
O 0.805450 -1.090486 0.914044
O -1.199808 -1.104481 -1.188622
O 0.900521 0.849738 -1.009723
O -1.063294 0.898006 0.890019
O -3.214507 -1.038061 1.056767
O 2.717327 -1.218384 -1.321952
O 4.151028 0.275334 3.622028
O 3.137833 1.359119 1.115268
O 0.231297 3.687838 4.122114
O 1.362670 1.217845 3.172050
O -1.068232 1.017364 -3.304080
O -1.173554 -1.294726 2.816359
O -1.288167 2.694250 -1.176731
O -0.206315 3.637403 -3.671009
O 1.180413 3.176191 1.282094
O 0.952640 -3.238795 -0.996527
O 3.347759 -1.501162 1.354650
O 3.947684 -0.062151 -3.558243
O 3.566962 1.673375 -1.417142
O -3.404160 1.587284 1.480620
O 1.704146 -1.422841 3.612662
O 1.570962 1.368155 -3.385966
O -1.519538 1.392613 3.418957
O -3.734693 -0.275590 3.688971
O -1.437282 3.601350 1.664341
O 1.436375 -3.407824 1.631579
O 1.425280 3.308901 -1.480936
O -0.041009 -3.571135 3.957279
Ta 0.012603 2.519021 2.830505
Ta 2.800358 0.040911 2.526110
As -0.242613 -0.223303 -0.197515
H -1.582185 1.288730 -4.092239
H -3.963615 -1.609505 1.323756
H 1.213348 -3.996352 -1.559750

Total CPs

Type CP Number
3,-3 44
3,-1 61
3,+1 24
3,+3 6

CP type: (3,-3) Atom

CP # x y z rho
1 0.396025 -2.362347 2.803998 0.4361415E+07
2 0.051230 2.371076 -2.538828 0.4361414E+07
3 2.410287 -2.567364 0.087242 0.4361414E+07
4 2.469133 2.766474 0.042389 0.4361415E+07
5 -2.371166 2.727997 0.402849 0.4361415E+07
6 -2.543389 0.065670 2.494956 0.4361414E+07
7 2.778146 0.353834 -2.359096 0.4361415E+07
8 3.594724 -3.768007 -0.257731 0.3194239E+03
9 3.611285 4.043911 0.223757 0.3194078E+03
10 -3.588459 3.848825 -0.093674 0.3193979E+03
11 0.805450 -1.090486 0.914044 0.3189723E+03
12 -1.199808 -1.104481 -1.188622 0.3193850E+03
13 0.900521 0.849738 -1.009723 0.3189926E+03
14 -1.063294 0.898006 0.890019 0.3189702E+03
15 -3.214507 -1.038061 1.056767 0.3187708E+03
16 2.717327 -1.218384 -1.321952 0.3187996E+03
17 4.151028 0.275334 3.622028 0.3192591E+03
18 3.137833 1.359119 1.115268 0.3188458E+03
19 0.231297 3.687838 4.122114 0.3192571E+03
20 1.362670 1.217845 3.172050 0.3188328E+03
21 -1.068232 1.017364 -3.304080 0.3187532E+03
22 -1.173554 -1.294726 2.816359 0.3187954E+03
23 -1.288167 2.694250 -1.176731 0.3187926E+03
24 -0.206315 3.637403 -3.671009 0.3194507E+03
25 1.180413 3.176191 1.282094 0.3188998E+03
26 0.952640 -3.238795 -0.996527 0.3187750E+03
27 3.347759 -1.501162 1.354650 0.3189484E+03
28 3.947684 -0.062151 -3.558243 0.3194033E+03
29 3.566962 1.673375 -1.417142 0.3190897E+03
30 -3.404160 1.587284 1.480620 0.3190000E+03
31 1.704146 -1.422841 3.612662 0.3190610E+03
32 1.570962 1.368155 -3.385966 0.3189963E+03
33 -1.519538 1.392613 3.418957 0.3189404E+03
34 -3.734693 -0.275590 3.688971 0.3194268E+03
35 -1.437282 3.601350 1.664341 0.3190876E+03
36 1.436375 -3.407824 1.631579 0.3189949E+03
37 1.425280 3.308901 -1.480936 0.3189639E+03
38 -0.041009 -3.571135 3.957279 0.3193985E+03
39 0.012603 2.519021 2.830505 0.3882646E+07
40 2.800358 0.040911 2.526110 0.3882646E+07
41 -0.242613 -0.223303 -0.197515 0.4276111E+05
42 -1.582185 1.288730 -4.092239 0.4568055E+00
43 -3.963615 -1.609505 1.323756 0.4599310E+00
44 1.213348 -3.996352 -1.559750 0.4605009E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
45 -3.794385 -1.479146 1.267471 0.3338473E+00 -0.1740282E+01 0.6284571E+01 -0.6361701E+01 0.2268346E-02 0.1712510E+00 -0.7775726E+00 -0.6063215E+00
47 -3.188938 -0.118190 3.141335 0.2545113E+00 0.9532766E+00 0.3594074E+01 0.7388778E+01 0.4550624E-02 0.4523607E+00 -0.6664022E+00 -0.2140415E+00
48 -0.547828 1.676404 1.840353 0.2202878E-01 0.8053673E-01 0.1268762E-01 0.1481164E+01 0.2793068E+00 0.1839313E-01 -0.1665207E-01 0.1741057E-02
49 -1.771393 0.470656 1.650927 0.5587749E-01 0.2166563E+00 0.1261389E+00 0.2597586E+01 0.2222699E-01 0.5955870E-01 -0.6495332E-01 -0.5394619E-02
51 -2.976981 0.871904 1.949027 0.1187003E+00 0.4437240E+00 0.6912584E+00 0.4452320E+01 0.7490258E-02 0.1562707E+00 -0.2016104E+00 -0.4533972E-01
52 -2.143092 -1.017751 0.048122 0.8534536E-02 0.3362556E-01 0.1988215E-02 0.7304270E+00 0.5144992E+00 0.6627636E-02 -0.4848881E-02 0.1778754E-02
53 -3.031028 3.333257 0.133207 0.2500693E+00 0.9335953E+00 0.3429675E+01 0.7326364E+01 0.2801571E-02 0.4405933E+00 -0.6477878E+00 -0.2071945E+00
58 -2.913860 -0.526587 1.744534 0.1491790E+00 0.5783124E+00 0.1189490E+01 0.4999923E+01 0.1344183E+00 0.2168653E+00 -0.2891525E+00 -0.7228718E-01
61 -1.985620 0.776319 2.969705 0.1530755E+00 0.6249987E+00 0.1294380E+01 0.4829591E+01 0.3400092E-01 0.2299368E+00 -0.3036239E+00 -0.7368712E-01
62 -1.789835 2.700076 -0.435576 0.1466522E+00 0.6304441E+00 0.1241941E+01 0.4457736E+01 0.2475305E-01 0.2221721E+00 -0.2867331E+00 -0.6456105E-01
64 -1.864233 3.191717 1.083515 0.2082759E+00 0.7648124E+00 0.2322192E+01 0.6593608E+01 0.3857865E-01 0.3375885E+00 -0.4839738E+00 -0.1463854E+00
65 -1.810064 -0.652238 2.654775 0.1326489E+00 0.5559541E+00 0.9860734E+00 0.4276420E+01 0.3599331E-01 0.1917212E+00 -0.2444539E+00 -0.5273270E-01
66 1.796961 -0.565808 1.683490 0.1985843E-01 0.7108748E-01 0.9222706E-02 0.1411654E+01 0.5343014E+00 0.1602920E-01 -0.1428653E-01 0.1742669E-02
67 -1.091263 0.042988 -2.207142 0.8412666E-02 0.3382912E-01 0.2082688E-02 0.7088352E+00 0.2785708E+00 0.6637322E-02 -0.4817365E-02 0.1819957E-02
68 0.783529 2.849675 -1.965002 0.1324275E+00 0.5390476E+00 0.9455240E+00 0.4398282E+01 0.4120621E-01 0.1886281E+00 -0.2424942E+00 -0.5386617E-01
72 -0.710507 -0.654280 -0.681631 0.2125063E+00 0.6218330E+00 0.1818047E+01 0.8386085E+01 0.8148421E-03 0.3209198E+00 -0.4863814E+00 -0.1654616E+00
74 -0.639211 0.316659 0.321252 0.1595333E+00 0.3893652E+00 0.8680562E+00 0.8305035E+01 0.5514313E-02 0.1996313E+00 -0.3019214E+00 -0.1022900E+00
76 -0.548380 1.666872 -2.962990 0.1548509E+00 0.6040707E+00 0.1300521E+01 0.5093872E+01 0.1314406E+00 0.2288892E+00 -0.3067608E+00 -0.7787156E-01
78 -0.009732 -2.113168 -1.028056 0.8219700E-02 0.3227795E-01 0.1817283E-02 0.7147164E+00 0.5428861E+00 0.6340891E-02 -0.4612295E-02 0.1728597E-02
79 -0.438687 -1.788226 2.800109 0.1532180E+00 0.6592088E+00 0.1362211E+01 0.4586058E+01 0.3272098E-01 0.2358336E+00 -0.3068649E+00 -0.7103135E-01
80 -0.656548 2.532591 -1.808086 0.1393555E+00 0.5882603E+00 0.1102403E+01 0.4387834E+01 0.2842943E-01 0.2055929E+00 -0.2641208E+00 -0.5852784E-01
82 -0.799736 1.917173 3.126979 0.1244178E+00 0.5096730E+00 0.8536901E+00 0.4192366E+01 0.1566763E-01 0.1739762E+00 -0.2205341E+00 -0.4655792E-01
83 -0.754349 3.064840 2.206193 0.8069439E-01 0.3501764E+00 0.3503253E+00 0.2965277E+01 0.4960312E-01 0.1016281E+00 -0.1157122E+00 -0.1408405E-01
86 -0.086521 3.057599 -3.151945 0.2563659E+00 0.9648577E+00 0.3670031E+01 0.7388965E+01 0.9022704E-03 0.4578638E+00 -0.6745131E+00 -0.2166494E+00
87 0.130912 3.149832 3.528259 0.2338660E+00 0.8359659E+00 0.2869813E+01 0.7317617E+01 0.2534477E-02 0.3942143E+00 -0.5794370E+00 -0.1852228E+00
88 0.464021 1.568464 -1.741854 0.5890062E-01 0.2249738E+00 0.1397114E+00 0.2731164E+01 0.2577206E-01 0.6309730E-01 -0.6995116E-01 -0.6853863E-02
89 0.257010 -0.642767 0.338237 0.1622190E+00 0.4007370E+00 0.9109843E+00 0.8297037E+01 0.8492423E-02 0.2053282E+00 -0.3104722E+00 -0.1051440E+00
90 0.307779 0.289036 -0.589396 0.1592724E+00 0.3863806E+00 0.8590089E+00 0.8346389E+01 0.4887893E-02 0.1987669E+00 -0.3009386E+00 -0.1021717E+00
93 0.858455 1.830892 -2.964888 0.1222830E+00 0.4615771E+00 0.7444498E+00 0.4497584E+01 0.1345424E-01 0.1634288E+00 -0.2114632E+00 -0.4803448E-01
94 0.733406 1.822783 3.002198 0.1509173E+00 0.6449767E+00 0.1345853E+01 0.4570541E+01 0.1084974E-01 0.2303250E+00 -0.2994058E+00 -0.6908079E-01
95 0.951369 -2.905895 2.164659 0.1662217E+00 0.6402408E+00 0.1474909E+01 0.5408573E+01 0.6627522E-01 0.2509897E+00 -0.3419192E+00 -0.9092949E-01
96 0.578171 -1.698821 1.812158 0.5741746E-01 0.2287223E+00 0.1365947E+00 0.2574609E+01 0.2474527E-01 0.6265665E-01 -0.6813273E-01 -0.5476077E-02
99 0.629472 2.856051 2.008898 0.1036784E+00 0.4565103E+00 0.6220196E+00 0.3453897E+01 0.5004400E-01 0.1417825E+00 -0.1694375E+00 -0.2765495E-01
100 1.101025 -1.852117 3.231737 0.2047009E+00 0.7568146E+00 0.2248300E+01 0.6473760E+01 0.3924550E-01 0.3302789E+00 -0.4713542E+00 -0.1410753E+00
102 1.649022 1.797234 -0.519620 0.2558253E-01 0.8863273E-01 0.1557983E-01 0.1726864E+01 0.4379191E+00 0.2114948E-01 -0.2014078E-01 0.1008700E-02
104 1.566533 -1.795526 0.488294 0.5625279E-01 0.2187766E+00 0.1287574E+00 0.2601272E+01 0.1985667E-01 0.6017516E-01 -0.6565617E-01 -0.5481008E-02
106 1.777654 2.972640 0.710576 0.1832727E+00 0.7594319E+00 0.1947328E+01 0.5365630E+01 0.1859680E-01 0.2963566E+00 -0.4028552E+00 -0.1064986E+00
108 1.793474 0.582186 -1.659106 0.5154086E-01 0.2013416E+00 0.1035630E+00 0.2443050E+01 0.3567054E-01 0.5405225E-01 -0.5776910E-01 -0.3716850E-02
109 2.032150 0.664255 2.861475 0.1295149E+00 0.5529236E+00 0.9706685E+00 0.4131881E+01 0.4605420E-01 0.1873462E+00 -0.2364615E+00 -0.4911530E-01
110 2.211878 -0.733836 3.074957 0.8576005E-01 0.3706563E+00 0.4006349E+00 0.3100632E+01 0.4751009E-01 0.1096622E+00 -0.1266604E+00 -0.1699817E-01
111 2.121700 0.895895 -2.893471 0.1670708E+00 0.6443434E+00 0.1495988E+01 0.5419969E+01 0.5912223E-01 0.2529039E+00 -0.3447220E+00 -0.9181810E-01
114 2.563656 -1.845759 -0.655038 0.1265731E+00 0.5322267E+00 0.8936980E+00 0.4131288E+01 0.3777158E-01 0.1803204E+00 -0.2275840E+00 -0.4726369E-01
115 2.815557 2.009129 0.613178 0.1590338E+00 0.6531397E+00 0.1424739E+01 0.4925189E+01 0.2156510E-01 0.2428915E+00 -0.3224980E+00 -0.7960654E-01
116 1.907600 3.034276 -0.770962 0.1495267E+00 0.5870729E+00 0.1192087E+01 0.4944460E+01 0.1793137E-01 0.2187937E+00 -0.2908193E+00 -0.7202552E-01
117 2.737804 -0.481999 -1.799314 0.1588556E+00 0.6806141E+00 0.1464291E+01 0.4717551E+01 0.3365466E-01 0.2472203E+00 -0.3242871E+00 -0.7706681E-01
118 3.075012 -0.774938 1.900701 0.1176623E+00 0.4884028E+00 0.7634784E+00 0.3986246E+01 0.2449290E-01 0.1625210E+00 -0.2029414E+00 -0.4042034E-01
119 3.088913 3.459451 0.140740 0.2538474E+00 0.8966474E+00 0.3399332E+01 0.7821307E+01 0.5572549E-02 0.4416477E+00 -0.6591336E+00 -0.2174859E+00
120 3.410452 0.128048 -3.009041 0.2511833E+00 0.9301624E+00 0.3442311E+01 0.7408082E+01 0.4404011E-02 0.4421404E+00 -0.6517402E+00 -0.2095998E+00
121 2.893118 -1.987210 0.766791 0.1574220E+00 0.6421621E+00 0.1374806E+01 0.4925053E+01 0.3452377E-01 0.2388054E+00 -0.3170704E+00 -0.7826493E-01
122 -2.908331 2.105743 0.979139 0.1686156E+00 0.6462279E+00 0.1515271E+01 0.5487702E+01 0.6886301E-01 0.2554674E+00 -0.3493778E+00 -0.9391043E-01
123 -1.689529 1.765575 0.624856 0.5976334E-01 0.2370242E+00 0.1491192E+00 0.2655901E+01 0.2528660E-01 0.6573372E-01 -0.7221141E-01 -0.6477687E-02
125 3.020579 2.176996 -0.728671 0.8807571E-01 0.3559188E+00 0.3794061E+00 0.3375638E+01 0.2542041E-01 0.1093803E+00 -0.1297810E+00 -0.2040064E-01
127 3.051327 -3.217952 -0.098651 0.2540669E+00 0.9527578E+00 0.3583627E+01 0.7371300E+01 0.6066892E-02 0.4514206E+00 -0.6646517E+00 -0.2132311E+00
128 3.529724 0.167795 3.118034 0.2342533E+00 0.8347136E+00 0.2872688E+01 0.7348836E+01 0.6177606E-02 0.3947095E+00 -0.5807406E+00 -0.1860311E+00
129 1.649424 -2.937131 -0.494716 0.1480313E+00 0.5741736E+00 0.1168834E+01 0.4971558E+01 0.1360020E+00 0.2146347E+00 -0.2857259E+00 -0.7109125E-01
130 1.158457 -3.825007 -1.431101 0.3340216E+00 -0.1736469E+01 0.6274942E+01 -0.6381218E+01 0.2228765E-02 0.1722880E+00 -0.7786933E+00 -0.6064053E+00
131 1.885085 -2.991016 0.905721 0.1219116E+00 0.4569571E+00 0.7358402E+00 0.4520083E+01 0.1020650E-01 0.1622213E+00 -0.2102034E+00 -0.4798208E-01
132 2.966509 0.742781 1.774147 0.1295747E+00 0.5674159E+00 0.1001648E+01 0.4029444E+01 0.1957266E-01 0.1898348E+00 -0.2378156E+00 -0.4798079E-01
133 3.193670 1.065284 -1.847264 0.2040799E+00 0.7602996E+00 0.2251498E+01 0.6411536E+01 0.5275425E-01 0.3298286E+00 -0.4695823E+00 -0.1397537E+00
134 -1.465442 1.231536 -3.915340 0.3329498E+00 -0.1761312E+01 0.6330618E+01 -0.6257606E+01 0.2481142E-02 0.1656811E+00 -0.7716902E+00 -0.6060091E+00
135 0.158559 -3.017735 3.427017 0.2505376E+00 0.9310368E+00 0.3432406E+01 0.7369438E+01 0.2574423E-02 0.4410569E+00 -0.6493546E+00 -0.2082977E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
46 0.023067 0.041083 2.890441 0.3593988E-02 0.1405802E-01 0.1891315E-03 0.4133487E+00 -0.1732209E+01 0.2585124E-02 -0.1655741E-02 0.9293826E-03
50 -0.612214 1.436116 -0.618610 0.1080569E-01 0.4359756E-01 0.1494212E-02 0.8347801E+00 -0.1421632E+01 0.8782693E-02 -0.6665995E-02 0.2116698E-02
54 0.501740 0.501834 1.755071 0.4840851E-02 0.1730384E-01 0.2200047E-03 0.5516627E+00 -0.1359380E+01 0.3281718E-02 -0.2237477E-02 0.1044241E-02
55 -1.908811 -0.668394 0.380430 0.7738168E-02 0.3083955E-01 0.9779232E-03 0.6764496E+00 -0.1943702E+01 0.6009149E-02 -0.4308412E-02 0.1700737E-02
56 -0.658503 -0.583609 1.528000 0.9910818E-02 0.4050709E-01 0.1244699E-02 0.7779134E+00 -0.1388797E+01 0.8064141E-02 -0.6001509E-02 0.2062632E-02
57 -2.215657 1.091935 1.324244 0.3223791E-01 0.1280855E+00 0.2177822E-01 0.1756809E+01 -0.3335706E+01 0.3072349E-01 -0.2942561E-01 0.1297885E-02
60 0.018466 2.825231 0.009093 0.3835858E-02 0.1552327E-01 0.2393989E-03 0.4172542E+00 -0.1871410E+01 0.2857093E-02 -0.1833368E-02 0.1023725E-02
69 0.474578 1.740518 0.523435 0.5160479E-02 0.1902270E-01 0.2644427E-03 0.5582444E+00 -0.1354672E+01 0.3612921E-02 -0.2470168E-02 0.1142753E-02
70 1.713834 0.435176 0.569646 0.5027348E-02 0.1830503E-01 0.2459690E-03 0.5554023E+00 -0.1358552E+01 0.3474448E-02 -0.2372640E-02 0.1101808E-02
71 -0.666829 0.420590 -1.928909 0.7050987E-02 0.2809732E-01 0.7246967E-03 0.6358649E+00 -0.1643223E+01 0.5427307E-02 -0.3830285E-02 0.1597022E-02
73 1.455762 -0.679610 -0.577050 0.9768833E-02 0.3933330E-01 0.1202266E-02 0.7820909E+00 -0.1412505E+01 0.7837309E-02 -0.5841293E-02 0.1996016E-02
75 -0.826114 1.516000 2.077589 0.2059310E-01 0.7468172E-01 0.6159512E-02 0.1427585E+01 -0.2072707E+01 0.1688922E-01 -0.1510801E-01 0.1781207E-02
77 1.996564 -1.858390 2.033567 0.1227281E-01 0.4994093E-01 0.1499796E-02 0.9010109E+00 -0.1102946E+01 0.1019838E-01 -0.7911521E-02 0.2286856E-02
81 -0.914357 2.125093 1.611990 0.1737014E-01 0.5793761E-01 0.3065324E-02 0.1385664E+01 -0.1626827E+01 0.1300135E-01 -0.1151831E-01 0.1483048E-02
84 0.290292 -1.907333 -0.680030 0.7560519E-02 0.3022063E-01 0.9476619E-03 0.6640933E+00 -0.1976988E+01 0.5872992E-02 -0.4190828E-02 0.1682164E-02
91 1.182010 1.161802 -2.177781 0.3193158E-01 0.1301552E+00 0.2410248E-01 0.1701580E+01 -0.5785366E+01 0.3092043E-01 -0.2930205E-01 0.1618374E-02
97 1.241454 -2.228812 1.139824 0.3225846E-01 0.1300839E+00 0.2291955E-01 0.1731659E+01 -0.3793662E+01 0.3106653E-01 -0.2961207E-01 0.1454454E-02
98 1.847608 1.879429 1.845074 0.1120254E-01 0.5236227E-01 0.1856835E-02 0.7381115E+00 -0.1272701E+01 0.1033743E-01 -0.7584289E-02 0.2753140E-02
101 1.586979 -0.904148 2.113195 0.1640432E-01 0.5476153E-01 0.2718536E-02 0.1332706E+01 -0.1619885E+01 0.1216780E-01 -0.1064521E-01 0.1522584E-02
103 2.850610 -0.029464 0.024190 0.3621816E-02 0.1452114E-01 0.1876311E-03 0.4053433E+00 -0.1552876E+01 0.2665443E-02 -0.1700599E-02 0.9648434E-03
105 1.980725 -0.773693 1.556591 0.1927983E-01 0.6883088E-01 0.5464436E-02 0.1387827E+01 -0.2288194E+01 0.1545204E-01 -0.1369635E-01 0.1755684E-02
112 1.994540 1.936374 -1.870352 0.1266006E-01 0.5386489E-01 0.1638660E-02 0.8797651E+00 -0.1033173E+01 0.1095200E-01 -0.8437779E-02 0.2514222E-02
113 2.134316 1.512294 -0.948551 0.1884703E-01 0.6344017E-01 0.4017501E-02 0.1449841E+01 -0.1796264E+01 0.1440579E-01 -0.1295153E-01 0.1454258E-02
124 1.485790 2.011929 -0.809058 0.2419552E-01 0.8598247E-01 0.9022529E-02 0.1622164E+01 -0.2516231E+01 0.2014198E-01 -0.1878835E-01 0.1353635E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
59 0.049672 0.087277 2.402333 0.3352902E-02 0.1298245E-01 0.8208465E-04 0.3986802E+00 -0.3003169E+00 0.2379402E-02 -0.1513191E-02 0.8662105E-03
63 0.059617 2.356196 0.064399 0.3593086E-02 0.1434072E-01 0.1036097E-03 0.4050309E+00 -0.2728320E+00 0.2632139E-02 -0.1679097E-02 0.9530422E-03
85 2.357214 -0.022190 0.103603 0.3367847E-02 0.1336658E-01 0.8264383E-04 0.3901038E+00 -0.3830561E+00 0.2445028E-02 -0.1548411E-02 0.8966168E-03
92 1.039838 1.044524 1.099788 0.3013249E-02 0.1085019E-01 0.4395752E-04 0.3992399E+00 -0.1674574E+00 0.1988858E-02 -0.1265169E-02 0.7236898E-03
107 1.979525 1.919565 -1.850583 0.1265972E-01 0.5376305E-01 0.1562888E-02 0.8813930E+00 -0.9644685E+00 0.1093494E-01 -0.8429118E-02 0.2505822E-02
126 1.941863 -1.792602 1.986459 0.1226245E-01 0.4946275E-01 0.1286434E-02 0.9084422E+00 -0.8740039E+00 0.1011604E-01 -0.7866399E-02 0.2249644E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 96 1 13 2.314559 2.316609 30
2 79 1 24 1.898301 1.898552 29
3 100 1 33 1.802162 1.802384 25
4 95 1 39 1.884122 1.884733 26
5 135 1 41 1.726912 1.726938 22
6 127 2 5 1.721465 1.721471 21
7 88 3 15 2.318173 2.319679 28
8 76 3 23 1.916075 1.917029 26
9 80 3 25 1.937455 1.937733 26
10 86 3 26 1.718065 1.718084 23
11 93 3 34 2.008252 2.009126 26
12 68 3 40 1.971462 1.972176 28
13 48 4 16 2.747859 2.749258 33
14 87 4 21 1.755624 1.755639 26
15 94 4 22 1.905883 1.906062 26
16 99 4 27 2.047737 2.047914 25
17 82 4 35 1.990610 1.990993 27
18 83 4 38 2.152566 2.153538 28
19 104 5 13 2.332439 2.333975 28
20 114 5 18 1.974803 1.975041 24
21 129 5 28 1.936520 1.937259 25
22 121 5 29 1.903146 1.903750 25
23 131 5 39 2.009939 2.010744 24
24 119 6 8 1.723151 1.723163 21
25 102 6 15 2.690978 2.693118 31
26 115 6 20 1.891791 1.892030 25
27 106 6 27 1.834540 1.834796 23
28 125 6 31 2.128456 2.129574 26
29 116 6 40 1.924676 1.925351 25
30 53 7 9 1.727597 1.727624 23
31 123 7 16 2.301463 2.303482 27
32 62 7 25 1.915490 1.915746 29
33 122 7 32 1.878801 1.879390 24
34 64 7 38 1.796176 1.796362 27
35 49 10 16 2.336512 2.337949 29
36 58 10 17 1.933135 1.933906 27
37 65 10 24 1.957147 1.957422 26
38 51 10 32 2.021167 2.021861 26
39 61 10 35 1.913851 1.914508 28
40 47 10 37 1.720853 1.720861 24
41 66 11 13 2.803297 2.805821 33
42 128 11 19 1.755078 1.755083 22
43 132 11 20 1.960111 1.960390 25
44 109 11 22 1.967069 1.967231 24
45 118 11 29 2.012451 2.012855 25
46 110 11 33 2.127168 2.128057 26
47 108 12 15 2.364783 2.366721 27
48 117 12 18 1.884472 1.884674 27
49 120 12 30 1.725925 1.725943 22
50 133 12 31 1.802969 1.803266 23
51 111 12 34 1.881649 1.882181 24
52 89 13 36 1.756703 1.756787 25
53 52 14 17 3.017481 3.037663 33
54 67 14 23 2.999117 3.010381 33
55 78 14 28 3.037307 3.058033 33
56 72 14 36 1.635540 1.635549 22
57 90 15 36 1.765744 1.765797 25
58 74 16 36 1.764534 1.764597 25
59 45 17 43 0.979283 0.979511 22
60 134 23 42 0.979276 0.979507 20
61 130 28 44 0.979327 0.979553 21

Timing

Factor
Cpu 144593.74
System 405.43
Elapsed 145837.34


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