GENERAL INFO

Title: /AsMoW As01Mo06W06O40-1H-iso-241315200
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115889
Program: ADF 2019
Author: Buils, Jordi
Formula: HAsMo6O40W6
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 0.69
System 0.04
Elapsed 2.56

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.35
System 0.06
Elapsed 1.93

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.46
System 0.04
Elapsed 2.11

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.91
System 0.05
Elapsed 1.53

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.45
System 0.06
Elapsed 2.87

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -384.6909 eV
Kinetic Energy 411.4649 eV
Coulomb (Steric+OrbInt) Energy -113.7350 eV
XC Energy -356.6010 eV
Solvation -5.0782 eV
Total Bonding Energy -448.6401 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000080571
Orthogonalized Fragments: 0.00042528832121
SCF: 0.00025297041674

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
-6.94066907 7.91275906 -2.21595976 10.75616664

Quadrupole moment

XX YY ZZ XY XZ YZ
4.50280742 -33.68153731 8.18862311 6.47175930 -17.92517954 -10.97456672

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.985131 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.200 41.404 227.692 318.295
Internal Energy (kcal.mol-1): 0.889 0.889 129.581 131.358
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 224.294 230.255
G (kJ.mol-1 // kcal.mol-1) -43132.2 // -10308.8

QTAIM

Geometry in the CP search

Atom x y z
Mo 0.076945 -2.546698 2.581503
Mo 0.171241 2.516923 -2.644630
Mo -2.545990 -0.164319 -2.600271
Mo -2.595430 0.102168 2.563692
Mo 2.544665 -0.091206 2.566858
Mo 2.600007 0.059001 -2.527032
W -0.072300 -2.561474 -2.542017
W -0.140463 2.553330 2.556193
W 2.560489 -2.578492 0.165830
W 2.515655 2.550843 -0.110353
W -2.515760 2.489049 0.063189
W -2.538068 -2.570718 -0.113960
O 0.965289 -0.967936 0.978113
O -0.969572 -0.998316 -0.988937
O 0.981140 0.974573 -0.998051
O -1.003240 0.995692 0.925798
O -2.983799 -1.183110 1.164989
O 3.024381 -1.168225 -1.164578
O -3.018069 1.115626 -1.091802
O 2.991474 1.163869 1.118303
O 1.133616 -1.128941 -3.010390
O 1.147383 1.162393 2.991623
O -1.190079 1.157797 -2.968679
O -1.159985 -1.172471 3.021630
O -1.195657 2.979209 -1.101682
O -1.141155 -3.020831 1.145961
O 1.118096 2.994397 1.148815
O 1.180977 -2.985986 -1.161320
O 3.426155 -1.499990 1.493256
O -3.409467 -1.531272 -1.508272
O 3.379702 1.550186 -1.559385
O -3.403758 1.510648 1.515545
O 1.540906 -1.522970 3.401598
O 1.504790 1.521396 -3.477499
O -1.503604 1.474319 3.419893
O -1.518746 -1.534878 -3.437539
O -1.498386 -3.415888 -1.530748
O -1.557121 3.372963 1.528586
O 1.529193 -3.421273 1.518715
O 1.459137 3.417387 -1.526413
O -0.217976 -3.743450 3.767638
O 0.250322 -3.748191 -3.746161
O -0.233088 3.728857 -3.782586
O 0.169160 3.751596 3.751047
O 3.760812 -3.767269 -0.162652
O 3.698684 3.765720 0.189973
O -3.843055 3.757030 -0.213733
O -3.731323 -3.771575 0.197826
O -3.759560 0.190856 -3.750785
O -3.785549 -0.217411 3.746601
O 3.744584 0.241030 3.739590
O 3.768562 -0.241650 -3.739333
As 0.003590 -0.003820 -0.022297
H -3.865652 4.375499 -0.975361

Total CPs

Type CP Number
3,-3 54
3,+1 39
3,-1 82
3,+3 10

CP type: (3,-3) Atom

CP # x y z rho
1 0.076945 -2.546698 2.581503 0.1240647E+06
2 0.171241 2.516923 -2.644630 0.1240647E+06
3 -2.545990 -0.164319 -2.600271 0.1240647E+06
4 -2.595430 0.102168 2.563692 0.1240647E+06
5 2.544665 -0.091206 2.566858 0.1240647E+06
6 2.600007 0.059001 -2.527032 0.1240647E+06
7 -0.072300 -2.561474 -2.542017 0.4361414E+07
8 -0.140463 2.553330 2.556193 0.4361414E+07
9 2.560489 -2.578492 0.165830 0.4361414E+07
10 2.515655 2.550843 -0.110353 0.4361414E+07
11 -2.515760 2.489049 0.063189 0.4361413E+07
12 -2.538068 -2.570718 -0.113960 0.4361414E+07
13 0.965289 -0.967936 0.978113 0.3190400E+03
14 -0.969572 -0.998316 -0.988937 0.3190176E+03
15 0.981140 0.974573 -0.998051 0.3190285E+03
16 -1.003240 0.995692 0.925798 0.3190117E+03
17 -2.983799 -1.183110 1.164989 0.3189518E+03
18 3.024381 -1.168225 -1.164578 0.3189792E+03
19 -3.018069 1.115626 -1.091802 0.3189940E+03
20 2.991474 1.163869 1.118303 0.3189484E+03
21 1.133616 -1.128941 -3.010390 0.3189472E+03
22 1.147383 1.162393 2.991623 0.3189527E+03
23 -1.190079 1.157797 -2.968679 0.3190039E+03
24 -1.159985 -1.172471 3.021630 0.3190324E+03
25 -1.195657 2.979209 -1.101682 0.3190568E+03
26 -1.141155 -3.020831 1.145961 0.3189538E+03
27 1.118096 2.994397 1.148815 0.3188791E+03
28 1.180977 -2.985986 -1.161320 0.3188761E+03
29 3.426155 -1.499990 1.493256 0.3190580E+03
30 -3.409467 -1.531272 -1.508272 0.3190638E+03
31 3.379702 1.550186 -1.559385 0.3190667E+03
32 -3.403758 1.510648 1.515545 0.3190913E+03
33 1.540906 -1.522970 3.401598 0.3191291E+03
34 1.504790 1.521396 -3.477499 0.3191669E+03
35 -1.503604 1.474319 3.419893 0.3190524E+03
36 -1.518746 -1.534878 -3.437539 0.3190791E+03
37 -1.498386 -3.415888 -1.530748 0.3189956E+03
38 -1.557121 3.372963 1.528586 0.3190141E+03
39 1.529193 -3.421273 1.518715 0.3190598E+03
40 1.459137 3.417387 -1.526413 0.3190689E+03
41 -0.217976 -3.743450 3.767638 0.3195748E+03
42 0.250322 -3.748191 -3.746161 0.3194262E+03
43 -0.233088 3.728857 -3.782586 0.3195784E+03
44 0.169160 3.751596 3.751047 0.3194304E+03
45 3.760812 -3.767269 -0.162652 0.3194286E+03
46 3.698684 3.765720 0.189973 0.3194238E+03
47 -3.843055 3.757030 -0.213733 0.3186814E+03
48 -3.731323 -3.771575 0.197826 0.3194249E+03
49 -3.759560 0.190856 -3.750785 0.3195814E+03
50 -3.785549 -0.217411 3.746601 0.3195860E+03
51 3.744584 0.241030 3.739590 0.3195755E+03
52 3.768562 -0.241650 -3.739333 0.3195767E+03
53 0.003590 -0.003820 -0.022297 0.4276079E+05
54 -3.865652 4.375499 -0.975361 0.4431870E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -2.159961 -1.119011 -1.369687 0.2828364E-01 0.1148114E+00 0.1817485E-01 0.1575870E+01 -0.4304544E+01 0.2667389E-01 -0.2464493E-01 0.2028959E-02
56 0.517375 1.661122 0.507622 0.9099572E-02 0.3525166E-01 0.1007665E-02 0.7752977E+00 -0.1464786E+01 0.7014049E-02 -0.5215183E-02 0.1798866E-02
57 -0.488109 1.666998 -0.598615 0.9031751E-02 0.3637856E-01 0.1080432E-02 0.7419722E+00 -0.1471370E+01 0.7187754E-02 -0.5280869E-02 0.1906885E-02
58 -1.672856 0.464436 -0.574808 0.9174999E-02 0.3664075E-01 0.1078262E-02 0.7562385E+00 -0.1452947E+01 0.7261340E-02 -0.5362492E-02 0.1898848E-02
59 0.503370 0.565768 1.641633 0.8559535E-02 0.3302016E-01 0.8875135E-03 0.7474538E+00 -0.1468797E+01 0.6531736E-02 -0.4808433E-02 0.1723303E-02
62 -0.104090 -2.883484 -0.128315 0.5296637E-02 0.2155885E-01 0.5621016E-03 0.5144241E+00 -0.5920123E+01 0.4055241E-02 -0.2720770E-02 0.1334471E-02
65 -2.912691 -0.250340 -0.198101 0.5537033E-02 0.2331233E-01 0.5440878E-03 0.5122587E+00 -0.1891638E+01 0.4382969E-02 -0.2937856E-02 0.1445113E-02
67 -1.390075 1.070444 2.139553 0.2643495E-01 0.1050649E+00 0.1489684E-01 0.1538579E+01 -0.3738043E+01 0.2424625E-01 -0.2222629E-01 0.2019962E-02
68 -1.661894 -0.536090 0.527702 0.8659441E-02 0.3363063E-01 0.9225754E-03 0.7482175E+00 -0.1471507E+01 0.6653565E-02 -0.4899472E-02 0.1754093E-02
69 -2.892233 0.139156 0.210976 0.5675085E-02 0.2383594E-01 0.6386105E-03 0.5219972E+00 -0.2872636E+01 0.4491086E-02 -0.3023186E-02 0.1467900E-02
76 0.180589 0.214632 -2.879497 0.5322386E-02 0.2198920E-01 0.5007943E-03 0.5084493E+00 -0.2089874E+01 0.4130717E-02 -0.2764133E-02 0.1366584E-02
77 -1.293844 -1.179166 -2.188211 0.2801640E-01 0.1142457E+00 0.1888406E-01 0.1558813E+01 -0.7069938E+01 0.2646126E-01 -0.2436111E-01 0.2100153E-02
79 -0.582346 -0.504229 1.661773 0.8084679E-02 0.3108529E-01 0.7880371E-03 0.7219319E+00 -0.1470695E+01 0.6115942E-02 -0.4460562E-02 0.1655380E-02
81 -0.199895 -0.165208 -2.871843 0.5374813E-02 0.2215087E-01 0.5406433E-03 0.5130520E+00 -0.2644684E+01 0.4165334E-02 -0.2792951E-02 0.1372383E-02
82 -1.728258 -1.762901 1.758460 0.1216503E-01 0.6156825E-01 0.2521321E-02 0.7201861E+00 -0.1248680E+01 0.1210890E-01 -0.8825737E-02 0.3283163E-02
86 -0.522602 -1.679083 0.527687 0.8800605E-02 0.3431304E-01 0.9491001E-03 0.7533697E+00 -0.1457780E+01 0.6795941E-02 -0.5013621E-02 0.1782320E-02
88 -1.763962 1.717054 -1.721042 0.1226445E-01 0.6154116E-01 0.2586765E-02 0.7303438E+00 -0.1288036E+01 0.1212962E-01 -0.8873948E-02 0.3255672E-02
92 -0.541954 0.529996 -1.660883 0.8932254E-02 0.3458992E-01 0.1004652E-02 0.7660646E+00 -0.1507822E+01 0.6869074E-02 -0.5090669E-02 0.1778405E-02
94 -1.243852 -2.184524 -1.207213 0.2989098E-01 0.1237784E+00 0.2265306E-01 0.1602760E+01 -0.1034175E+02 0.2889586E-01 -0.2684712E-01 0.2048739E-02
97 0.164499 -0.175402 2.881626 0.5090663E-02 0.2102385E-01 0.4870702E-03 0.4937702E+00 -0.2635529E+01 0.3936515E-02 -0.2617067E-02 0.1319448E-02
100 -0.131375 0.113317 2.904238 0.5123404E-02 0.2083615E-01 0.5205799E-03 0.5035702E+00 -0.4288491E+01 0.3909877E-02 -0.2610717E-02 0.1299160E-02
104 0.185632 2.906648 -0.225417 0.5412243E-02 0.2288773E-01 0.5055958E-03 0.5023108E+00 -0.1761111E+01 0.4293654E-02 -0.2865374E-02 0.1428280E-02
105 -1.095834 2.153427 1.367574 0.3062232E-01 0.1232579E+00 0.2024893E-01 0.1675697E+01 -0.3429002E+01 0.2914893E-01 -0.2748339E-01 0.1665539E-02
107 1.394602 1.066536 -2.210634 0.2581631E-01 0.1016396E+00 0.1343266E-01 0.1528881E+01 -0.3122463E+01 0.2341473E-01 -0.2141955E-01 0.1995181E-02
109 0.554198 -1.659703 -0.533885 0.9077031E-02 0.3520230E-01 0.1010647E-02 0.7731821E+00 -0.1471342E+01 0.7001125E-02 -0.5201674E-02 0.1799451E-02
111 0.194298 -2.886011 0.175245 0.5229001E-02 0.2163585E-01 0.5001131E-03 0.5017305E+00 -0.2305520E+01 0.4058281E-02 -0.2707601E-02 0.1350680E-02
120 0.534865 -0.526762 -1.668066 0.9237146E-02 0.3589041E-01 0.1054455E-02 0.7807844E+00 -0.1476038E+01 0.7149346E-02 -0.5326090E-02 0.1823256E-02
131 1.731502 1.735688 1.729573 0.1224077E-01 0.6192591E-01 0.2548409E-02 0.7234724E+00 -0.1248029E+01 0.1218772E-01 -0.8893967E-02 0.3293756E-02
132 1.676475 -0.550027 -0.543293 0.8593437E-02 0.3305109E-01 0.8958132E-03 0.7516901E+00 -0.1477761E+01 0.6543689E-02 -0.4824606E-02 0.1719084E-02
134 1.655978 0.524676 0.527946 0.9068093E-02 0.3507880E-01 0.1009670E-02 0.7746314E+00 -0.1478967E+01 0.6978680E-02 -0.5187661E-02 0.1791019E-02
136 1.757689 -1.725543 -1.756814 0.1224847E-01 0.6176562E-01 0.2540302E-02 0.7261107E+00 -0.1251412E+01 0.1216296E-01 -0.8884524E-02 0.3278440E-02
141 1.097651 2.162272 -1.369047 0.2874442E-01 0.1175565E+00 0.1943015E-01 0.1581086E+01 -0.5077477E+01 0.2733721E-01 -0.2528529E-01 0.2051919E-02
146 1.062374 -2.165818 1.395434 0.2678771E-01 0.1068799E+00 0.1487193E-01 0.1546237E+01 -0.3161727E+01 0.2469923E-01 -0.2267848E-01 0.2020755E-02
152 1.101617 -1.349137 2.167239 0.2743719E-01 0.1117003E+00 0.1778289E-01 0.1539778E+01 -0.5915885E+01 0.2578312E-01 -0.2364116E-01 0.2141958E-02
153 2.166417 -1.081279 1.358788 0.2732219E-01 0.1100589E+00 0.1635946E-01 0.1551841E+01 -0.3803388E+01 0.2545956E-01 -0.2340440E-01 0.2055164E-02
159 2.159306 1.078746 -1.399799 0.2899645E-01 0.1180532E+00 0.1905300E-01 0.1597509E+01 -0.4053879E+01 0.2753350E-01 -0.2555370E-01 0.1979805E-02
163 2.902409 -0.186408 0.165075 0.5255513E-02 0.2174379E-01 0.4986601E-03 0.5034655E+00 -0.2179382E+01 0.4080101E-02 -0.2724254E-02 0.1355847E-02
167 2.882648 0.158022 -0.187561 0.5322909E-02 0.2190349E-01 0.5518598E-03 0.5105226E+00 -0.3354428E+01 0.4116508E-02 -0.2757143E-02 0.1359365E-02
179 -2.162439 1.005113 1.428485 0.2833099E-01 0.1152998E+00 0.1584204E-01 0.1573575E+01 -0.2402092E+01 0.2677635E-01 -0.2472773E-01 0.2048615E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
60 -3.857983 4.238886 -0.809842 0.3274592E+00 -0.1823740E+01 0.6408820E+01 -0.5878218E+01 0.1660365E-02 0.1427242E+00 -0.7413834E+00 -0.5986592E+00
61 -2.905233 0.008520 0.074999 0.5700605E-02 0.2312818E-01 0.7520232E-03 0.5420092E+00 0.2241032E+01 0.4377017E-02 -0.2971989E-02 0.1405028E-02
63 -3.232670 -0.068430 3.197163 0.2456350E+00 0.8667605E+00 0.3179650E+01 0.7659451E+01 0.1523453E-02 0.4210813E+00 -0.6254725E+00 -0.2043912E+00
64 -3.195776 0.025358 -3.215850 0.2446222E+00 0.8719801E+00 0.3170681E+01 0.7561358E+01 0.3140093E-02 0.4200531E+00 -0.6221111E+00 -0.2020581E+00
66 -1.715952 -1.746359 -0.542069 0.4769581E-01 0.1950316E+00 0.9167002E-01 0.2216368E+01 0.1268928E-01 0.5051617E-01 -0.5227444E-01 -0.1758277E-02
70 -3.184507 -3.221290 0.054316 0.2547441E+00 0.9253022E+00 0.3501958E+01 0.7623769E+01 0.1689364E-02 0.4481458E+00 -0.6649660E+00 -0.2168202E+00
71 -2.982526 -2.005974 -0.855350 0.1421929E+00 0.5595763E+00 0.1068529E+01 0.4770353E+01 0.3723903E-01 0.2044868E+00 -0.2690794E+00 -0.6459268E-01
72 -2.966987 1.956387 0.835695 0.1365207E+00 0.5367342E+00 0.9685598E+00 0.4647132E+01 0.1600725E-01 0.1933838E+00 -0.2525841E+00 -0.5920025E-01
73 -1.993264 2.937804 0.843411 0.1373657E+00 0.5344872E+00 0.9732007E+00 0.4714904E+01 0.2564512E-01 0.1940835E+00 -0.2545453E+00 -0.6046173E-01
74 -3.206945 3.175588 -0.112008 0.1758882E+00 0.6885175E+00 0.1716570E+01 0.5526191E+01 0.1144254E+00 0.2732896E+00 -0.3744498E+00 -0.1011602E+00
75 -2.759397 -1.828089 0.565657 0.1399225E+00 0.5889532E+00 0.1099233E+01 0.4412432E+01 0.1015950E-01 0.2064387E+00 -0.2656391E+00 -0.5920040E-01
80 -0.838208 -2.004616 -2.997726 0.1279056E+00 0.5036692E+00 0.8489306E+00 0.4442393E+01 0.2322945E-01 0.1771739E+00 -0.2284305E+00 -0.5125660E-01
83 -1.990541 -0.889794 -3.022741 0.1472898E+00 0.5747019E+00 0.1130488E+01 0.4925593E+01 0.6155920E-01 0.2137315E+00 -0.2837875E+00 -0.7005599E-01
85 -1.972603 -3.001528 -0.865574 0.1404350E+00 0.5522909E+00 0.1039169E+01 0.4734101E+01 0.3214473E-01 0.2009902E+00 -0.2639077E+00 -0.6291747E-01
87 -1.790430 -2.793445 0.557067 0.1417873E+00 0.5947031E+00 0.1126194E+01 0.4467265E+01 0.1168405E-01 0.2098129E+00 -0.2709499E+00 -0.6113708E-01
89 -1.728350 1.708322 0.487946 0.5907329E-01 0.2392596E+00 0.1486768E+00 0.2580650E+01 0.1507554E-01 0.6560349E-01 -0.7139207E-01 -0.5788584E-02
91 -1.800984 2.733962 -0.562711 0.1873546E+00 0.7842027E+00 0.2044154E+01 0.5390454E+01 0.1632926E-01 0.3068341E+00 -0.4176176E+00 -0.1107835E+00
93 -1.723966 -0.571310 -1.759279 0.4360750E-01 0.1855862E+00 0.7984225E-01 0.2006024E+01 0.1014813E-01 0.4644313E-01 -0.4648971E-01 -0.4658475E-04
95 -0.036395 -2.888202 -0.060156 0.5299148E-02 0.2131202E-01 0.6023127E-03 0.5207932E+00 0.5714160E+01 0.4014468E-02 -0.2700931E-02 0.1313537E-02
96 -1.834027 -0.567860 2.786982 0.1211490E+00 0.5043028E+00 0.7838013E+00 0.4053107E+01 0.6371492E-02 0.1692169E+00 -0.2123580E+00 -0.4314115E-01
98 -1.826092 0.533827 -2.775840 0.1348531E+00 0.5679055E+00 0.9976554E+00 0.4303007E+01 0.1574260E-01 0.1964718E+00 -0.2509672E+00 -0.5449543E-01
101 -1.766868 0.543142 1.712261 0.3902092E-01 0.1644156E+00 0.6058248E-01 0.1881479E+01 0.9396559E-02 0.4029196E-01 -0.3948001E-01 0.8119469E-03
103 -0.831051 -2.996628 -1.992406 0.1418385E+00 0.5593964E+00 0.1063105E+01 0.4752080E+01 0.3686622E-01 0.2039951E+00 -0.2681411E+00 -0.6414599E-01
106 -0.865035 1.967387 2.996773 0.1434516E+00 0.5645536E+00 0.1088674E+01 0.4798258E+01 0.3516452E-01 0.2069620E+00 -0.2727856E+00 -0.6582362E-01
110 -0.564861 -2.779811 1.819240 0.1310192E+00 0.5502539E+00 0.9357693E+00 0.4232612E+01 0.6759832E-02 0.1887511E+00 -0.2399388E+00 -0.5118765E-01
112 -0.563500 1.738330 1.703872 0.4493638E-01 0.1822697E+00 0.7879205E-01 0.2147314E+01 0.1140376E-01 0.4668620E-01 -0.4780499E-01 -0.1118787E-02
113 -0.542317 2.742099 -1.835296 0.8619464E-01 0.3532909E+00 0.3674600E+00 0.3280559E+01 0.1901364E-01 0.1071731E+00 -0.1260235E+00 -0.1885041E-01
114 -0.893284 2.973964 1.998898 0.1463556E+00 0.5808420E+00 0.1147077E+01 0.4822112E+01 0.5223157E-01 0.2135105E+00 -0.2818106E+00 -0.6830004E-01
115 0.564003 1.712349 -1.783821 0.4414457E-01 0.1881731E+00 0.8250290E-01 0.2019223E+01 0.1718511E-01 0.4719401E-01 -0.4734473E-01 -0.1507205E-03
117 -0.512506 -1.741343 -1.728093 0.4871864E-01 0.1988879E+00 0.9637426E-01 0.2251628E+01 0.1630938E-01 0.5180723E-01 -0.5389247E-01 -0.2085244E-02
118 -0.578811 -1.816326 2.795319 0.1451048E+00 0.6104102E+00 0.1169622E+01 0.4523360E+01 0.2395077E-01 0.2167811E+00 -0.2809596E+00 -0.6417853E-01
122 -0.465019 -0.482675 -0.488031 0.1874889E+00 0.5219976E+00 0.1410779E+01 0.8107819E+01 0.2142670E-02 0.2633439E+00 -0.3961883E+00 -0.1328445E+00
123 -0.481518 0.478551 0.431528 0.1826086E+00 0.4952065E+00 0.1300499E+01 0.8178910E+01 0.1150336E-01 0.2512948E+00 -0.3787880E+00 -0.1274932E+00
124 -0.027058 0.011939 2.898499 0.5131588E-02 0.2055232E-01 0.5725853E-03 0.5118844E+00 0.4357196E+01 0.3863738E-02 -0.2589395E-02 0.1274343E-02
125 -0.043867 -0.007248 -2.881210 0.5408710E-02 0.2159183E-01 0.6464383E-03 0.5318794E+00 0.2277080E+01 0.4077149E-02 -0.2756340E-02 0.1320809E-02
126 0.512223 -1.723605 1.744657 0.4200977E-01 0.1768380E+00 0.7248221E-01 0.1978282E+01 0.1126102E-01 0.4404947E-01 -0.4388944E-01 0.1600233E-03
127 0.570321 -1.794615 -2.774544 0.1433965E+00 0.5992249E+00 0.1148020E+01 0.4517735E+01 0.1028193E-01 0.2126683E+00 -0.2755303E+00 -0.6286205E-01
128 -0.079962 -3.187528 3.216488 0.2440441E+00 0.8675841E+00 0.3149252E+01 0.7569761E+01 0.3858896E-03 0.4182392E+00 -0.6195824E+00 -0.2013432E+00
129 0.595125 -2.772596 -1.802238 0.1494569E+00 0.6328650E+00 0.1276858E+01 0.4583128E+01 0.8882259E-02 0.2263317E+00 -0.2944472E+00 -0.6811548E-01
130 0.101744 -3.204314 -3.194460 0.2549049E+00 0.9272300E+00 0.3509494E+01 0.7615927E+01 0.1820611E-02 0.4487765E+00 -0.6657455E+00 -0.2169690E+00
133 -0.547045 1.797134 -2.795876 0.1280013E+00 0.5346398E+00 0.8855270E+00 0.4190274E+01 0.1371061E-01 0.1824519E+00 -0.2312439E+00 -0.4879198E-01
135 0.840646 -2.985086 2.008341 0.1165404E+00 0.4579471E+00 0.6810846E+00 0.4184004E+01 0.2907630E-01 0.1561600E+00 -0.1978333E+00 -0.4167326E-01
137 0.543501 1.809137 2.771752 0.1378400E+00 0.5799287E+00 0.1064243E+01 0.4370494E+01 0.1194832E-01 0.2022621E+00 -0.2595420E+00 -0.5727989E-01
138 0.529372 2.771855 1.803945 0.1398983E+00 0.5897198E+00 0.1099500E+01 0.4405428E+01 0.9737896E-02 0.2065353E+00 -0.2656407E+00 -0.5910536E-01
139 -0.045039 3.165772 -3.253193 0.2436664E+00 0.8725597E+00 0.3153900E+01 0.7507193E+01 0.2394262E-02 0.4183630E+00 -0.6185861E+00 -0.2002231E+00
140 0.026792 3.202604 3.203618 0.2554985E+00 0.9239620E+00 0.3514697E+01 0.7672547E+01 0.1247812E-02 0.4493746E+00 -0.6677586E+00 -0.2183841E+00
142 0.467271 -0.468318 0.460130 0.1896158E+00 0.5263861E+00 0.1436755E+01 0.8192815E+01 0.4100937E-03 0.2674220E+00 -0.4032475E+00 -0.1358255E+00
143 0.474182 0.467909 -0.492385 0.1882664E+00 0.5241378E+00 0.1420544E+01 0.8130592E+01 0.2951764E-02 0.2649209E+00 -0.3988074E+00 -0.1338865E+00
144 2.896098 0.036841 -0.064233 0.5338666E-02 0.2141642E-01 0.6293468E-03 0.5247119E+00 0.3001759E+01 0.4037630E-02 -0.2721156E-02 0.1316475E-02
145 0.879293 1.978156 -3.068140 0.1653998E+00 0.6388748E+00 0.1444337E+01 0.5375545E+01 0.7414655E-01 0.2495750E+00 -0.3394312E+00 -0.8985627E-01
147 0.848900 -1.994744 2.992165 0.1276916E+00 0.4963751E+00 0.8244404E+00 0.4495113E+01 0.4375383E-01 0.1756984E+00 -0.2273031E+00 -0.5160466E-01
148 0.848542 2.973544 -2.038017 0.1397374E+00 0.5419462E+00 0.1002443E+01 0.4784589E+01 0.4956775E-01 0.1983656E+00 -0.2612447E+00 -0.6287905E-01
149 1.767865 2.771691 0.559143 0.1420061E+00 0.6009689E+00 0.1141118E+01 0.4432065E+01 0.7131646E-02 0.2111420E+00 -0.2720418E+00 -0.6089980E-01
150 2.956110 2.006792 -0.878678 0.1367751E+00 0.5356567E+00 0.9788125E+00 0.4670950E+01 0.3134497E-01 0.1935272E+00 -0.2531402E+00 -0.5961302E-01
151 1.725375 -1.734468 0.559700 0.4540387E-01 0.1841616E+00 0.8072633E-01 0.2162232E+01 0.1386192E-01 0.4728527E-01 -0.4853014E-01 -0.1244868E-02
154 1.821551 -0.566672 -2.764872 0.1291054E+00 0.5387225E+00 0.8993854E+00 0.4218474E+01 0.2874181E-02 0.1844782E+00 -0.2342758E+00 -0.4979759E-01
155 2.001863 -0.847175 2.986848 0.1367634E+00 0.5330903E+00 0.9606169E+00 0.4692765E+01 0.5266670E-01 0.1930845E+00 -0.2528965E+00 -0.5981195E-01
156 1.720902 -0.520000 1.736895 0.4333668E-01 0.1835164E+00 0.7846495E-01 0.2007695E+01 0.9474203E-02 0.4593793E-01 -0.4599677E-01 -0.5884047E-04
157 1.943236 2.990984 -0.862705 0.1343420E+00 0.5281069E+00 0.9432116E+00 0.4598094E+01 0.3142869E-01 0.1891964E+00 -0.2463660E+00 -0.5716965E-01
158 2.011603 0.825192 -3.003963 0.1010545E+00 0.3937452E+00 0.4941954E+00 0.3836988E+01 0.1741282E-01 0.1285740E+00 -0.1587117E+00 -0.3013772E-01
160 1.710100 1.724373 -0.544522 0.4949610E-01 0.2021723E+00 0.1000959E+00 0.2274276E+01 0.1180103E-01 0.5285353E-01 -0.5516399E-01 -0.2310458E-02
161 1.824337 -2.778969 -0.539400 0.1332405E+00 0.5645581E+00 0.9956850E+00 0.4242595E+01 0.1097232E-01 0.1938927E+00 -0.2466458E+00 -0.5275314E-01
162 1.998307 -3.011060 0.886723 0.1598565E+00 0.6293746E+00 0.1381294E+01 0.5155307E+01 0.4938506E-01 0.2400882E+00 -0.3228328E+00 -0.8274458E-01
164 2.806457 -0.592273 -1.802776 0.1516281E+00 0.6409363E+00 0.1292199E+01 0.4635512E+01 0.2550666E-01 0.2306172E+00 -0.3010004E+00 -0.7038315E-01
166 2.987379 -0.832843 1.987228 0.1232026E+00 0.4827902E+00 0.7675697E+00 0.4353996E+01 0.3668243E-01 0.1680511E+00 -0.2154047E+00 -0.4735358E-01
168 2.762629 0.568819 1.798894 0.1226465E+00 0.5141908E+00 0.8085420E+00 0.4057399E+01 0.2610093E-02 0.1726267E+00 -0.2167057E+00 -0.4407899E-01
169 2.752326 1.807519 0.545742 0.1498403E+00 0.6276550E+00 0.1266515E+01 0.4640946E+01 0.1219175E-01 0.2259805E+00 -0.2950473E+00 -0.6906678E-01
170 2.790422 -1.826911 -0.538690 0.1217269E+00 0.5122217E+00 0.8131941E+00 0.4022222E+01 0.1695298E-01 0.1712148E+00 -0.2143743E+00 -0.4315941E-01
171 3.004177 -1.991147 0.871513 0.1526483E+00 0.6003203E+00 0.1248029E+01 0.5004759E+01 0.4306159E-01 0.2252392E+00 -0.3003982E+00 -0.7515909E-01
172 3.156514 3.208896 0.051522 0.2542198E+00 0.9266865E+00 0.3495913E+01 0.7586289E+01 0.2047245E-02 0.4473691E+00 -0.6630665E+00 -0.2156974E+00
173 3.225328 -0.100763 -3.176514 0.2441504E+00 0.8692143E+00 0.3154785E+01 0.7561050E+01 0.5639672E-03 0.4187096E+00 -0.6201156E+00 -0.2014060E+00
174 3.187148 0.085790 3.194509 0.2441226E+00 0.8699822E+00 0.3156552E+01 0.7552941E+01 0.2274393E-03 0.4187855E+00 -0.6200755E+00 -0.2012900E+00
175 -3.005818 0.845622 2.000818 0.1375615E+00 0.5444829E+00 0.9858450E+00 0.4639349E+01 0.7088442E-01 0.1959991E+00 -0.2558774E+00 -0.5987834E-01
176 -2.981250 -0.883185 -2.008565 0.1321131E+00 0.5157448E+00 0.8908647E+00 0.4578831E+01 0.4431799E-01 0.1843536E+00 -0.2397711E+00 -0.5541745E-01
177 -2.781895 -0.576271 1.822142 0.1316200E+00 0.5555253E+00 0.9477630E+00 0.4224537E+01 0.1539833E-01 0.1903724E+00 -0.2418635E+00 -0.5149111E-01
178 -2.775105 0.507811 -1.805298 0.1046137E+00 0.4298122E+00 0.5628510E+00 0.3723765E+01 0.1269057E-01 0.1383237E+00 -0.1691943E+00 -0.3087064E-01
180 1.755852 0.508903 -1.728857 0.4333066E-01 0.1822985E+00 0.7780962E-01 0.2020639E+01 0.2955637E-01 0.4573140E-01 -0.4588817E-01 -0.1567726E-03
181 1.803469 0.571819 2.772686 0.1362579E+00 0.5765022E+00 0.1026782E+01 0.4312690E+01 0.1683013E-01 0.1996785E+00 -0.2552314E+00 -0.5555294E-01
182 2.989268 0.847678 -2.004407 0.1354839E+00 0.5283687E+00 0.9400276E+00 0.4661106E+01 0.5273741E-01 0.1906774E+00 -0.2492626E+00 -0.5858522E-01
183 3.210805 -3.222495 -0.011627 0.2549612E+00 0.9246558E+00 0.3505238E+01 0.7639938E+01 0.1075886E-02 0.4484557E+00 -0.6657474E+00 -0.2172917E+00
184 -2.766470 1.748704 -0.556165 0.1710777E+00 0.7085802E+00 0.1661110E+01 0.5127193E+01 0.1718963E-01 0.2694728E+00 -0.3618006E+00 -0.9232778E-01
185 -2.005396 0.825506 2.994009 0.1316703E+00 0.5162426E+00 0.8862083E+00 0.4548894E+01 0.4421567E-01 0.1838876E+00 -0.2387146E+00 -0.5482699E-01

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
78 -2.307129 -0.069090 -0.018921 0.4826839E-02 0.2001659E-01 0.1878834E-03 0.4746001E+00 -0.3861568E+00 0.3731926E-02 -0.2459705E-02 0.1272221E-02
84 -1.097359 -1.097317 1.128108 0.5060813E-02 0.1956700E-01 0.1408041E-03 0.5253589E+00 -0.1375195E+00 0.3689487E-02 -0.2487225E-02 0.1202263E-02
90 -0.057909 0.031866 2.307830 0.4426590E-02 0.1788322E-01 0.1509597E-03 0.4598500E+00 -0.3040641E+00 0.3323187E-02 -0.2175568E-02 0.1147619E-02
99 0.025177 -2.342627 0.011904 0.4691565E-02 0.1912147E-01 0.1811368E-03 0.4738288E+00 -0.3202900E+00 0.3564424E-02 -0.2348481E-02 0.1215943E-02
102 -1.103389 1.090685 -1.137054 0.5332964E-02 0.2109654E-01 0.1651765E-03 0.5317199E+00 -0.3717283E+00 0.3983485E-02 -0.2692833E-02 0.1290651E-02
108 0.038353 2.324436 -0.071855 0.4833829E-02 0.2015040E-01 0.1967299E-03 0.4725869E+00 -0.4845647E+00 0.3755184E-02 -0.2472768E-02 0.1282416E-02
116 -0.012909 0.015341 -2.330836 0.4778331E-02 0.1946112E-01 0.1884368E-03 0.4799974E+00 -0.3400320E+00 0.3632741E-02 -0.2400201E-02 0.1232540E-02
119 1.090472 1.099399 1.112982 0.5284528E-02 0.2045745E-01 0.1519445E-03 0.5400560E+00 -0.5091787E-01 0.3869915E-02 -0.2625468E-02 0.1244447E-02
121 1.144726 -1.102817 -1.106104 0.5315000E-02 0.2059954E-01 0.1538775E-03 0.5414950E+00 -0.5924274E-01 0.3898030E-02 -0.2646174E-02 0.1251856E-02
165 2.329030 -0.029633 -0.005245 0.4653284E-02 0.1893563E-01 0.1746810E-03 0.4719900E+00 -0.3602464E+00 0.3528331E-02 -0.2322755E-02 0.1205576E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 126 1 13 2.419195 2.420841 31
2 118 1 24 1.900580 1.901115 27
3 110 1 26 1.941481 1.941960 28
4 147 1 33 1.965644 1.966482 26
5 135 1 39 2.000856 2.001828 28
6 128 1 41 1.710587 1.710599 23
7 117 2 14 2.379205 2.380876 30
8 127 2 21 1.930223 1.930676 27
9 129 2 28 1.912391 1.912754 29
10 80 2 36 1.986974 1.987675 27
11 103 2 37 1.945869 1.946568 27
12 130 2 42 1.721147 1.721150 23
13 115 3 15 2.397082 2.398985 30
14 133 3 23 1.950749 1.951354 26
15 113 3 25 2.112536 2.113080 30
16 145 3 34 1.860940 1.861528 23
17 148 3 40 1.928709 1.929541 25
18 139 3 43 1.710910 1.710925 22
19 112 4 16 2.414293 2.416011 32
20 137 4 22 1.944955 1.945370 27
21 138 4 27 1.938872 1.939276 27
22 106 4 35 1.941235 1.941923 27
23 114 4 38 1.932536 1.933023 27
24 140 4 44 1.720286 1.720292 24
25 151 5 13 2.407977 2.409936 27
26 170 5 18 1.993498 1.993905 26
27 161 5 28 1.957149 1.957543 25
28 171 5 29 1.916925 1.917573 26
29 162 5 39 1.898459 1.899044 25
30 183 5 45 1.721007 1.721015 22
31 160 6 15 2.372208 2.373903 27
32 169 6 20 1.913033 1.913486 26
33 149 6 27 1.932723 1.933095 26
34 150 6 31 1.961526 1.962207 25
35 157 6 40 1.967830 1.968567 25
36 172 6 46 1.722116 1.722120 23
37 89 7 16 2.293888 2.295201 28
38 184 7 19 1.863493 1.864031 24
39 91 7 25 1.827527 1.828130 25
40 72 7 32 1.963452 1.964256 26
41 73 7 38 1.961552 1.962365 27
42 74 7 47 1.856387 1.858098 25
43 66 8 14 2.387093 2.388857 30
44 75 8 17 1.939032 1.939443 27
45 87 8 26 1.934262 1.934711 27
46 71 8 30 1.945222 1.945920 28
47 85 8 37 1.950011 1.950696 27
48 70 8 48 1.721373 1.721376 22
49 93 9 14 2.403548 2.405347 30
50 178 9 19 2.033863 2.034414 24
51 98 9 23 1.929303 1.929868 27
52 176 9 30 1.951054 1.951928 25
53 83 9 36 1.906483 1.907217 26
54 64 9 49 1.709557 1.709568 22
55 101 10 16 2.452784 2.454298 31
56 177 10 17 1.938850 1.939381 25
57 96 10 24 1.973554 1.974130 29
58 175 10 32 1.932828 1.933326 24
59 185 10 35 1.951400 1.952263 26
60 63 10 50 1.708153 1.708164 22
61 156 11 13 2.405659 2.407512 27
62 168 11 20 1.968035 1.968566 25
63 181 11 22 1.924665 1.925176 25
64 166 11 29 1.978463 1.979365 25
65 155 11 33 1.937594 1.938382 25
66 174 11 51 1.710405 1.710415 21
67 180 12 15 2.407652 2.409393 27
68 164 12 18 1.882142 1.882607 25
69 154 12 21 1.948112 1.948609 24
70 182 12 31 1.941107 1.941973 25
71 158 12 34 2.059487 2.060316 25
72 173 12 52 1.710434 1.710446 22
73 142 13 53 1.689735 1.689741 25
74 122 14 53 1.694242 1.694245 25
75 143 15 53 1.692617 1.692620 25
76 123 16 53 1.706346 1.706369 24
77 61 17 19 3.221563 3.231291 35
78 144 18 20 3.263631 3.275714 35
79 125 21 23 3.260440 3.269938 35
80 124 22 24 3.282748 3.292283 35
81 95 26 28 3.273692 3.288029 35
82 60 47 54 0.981373 0.981651 20

Timing

Factor
Cpu 230653.66
System 686.86
Elapsed 232417.47


Report data Creative Commons License
This HTML file Creative Commons License