GENERAL INFO

Title: /AsMoW As01Mo05W06O39-2H-iso-181501
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115707
Program: ADF 2019
Author: Buils, Jordi
Formula: H2AsMo5O39W6
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: -5
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 0.53
System 0.04
Elapsed 0.87

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.06
System 0.05
Elapsed 1.33

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.01
System 0.04
Elapsed 1.35

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.69
System 0.03
Elapsed 0.96

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.80
System 0.05
Elapsed 2.36

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -359.2911 eV
Kinetic Energy 409.1500 eV
Coulomb (Steric+OrbInt) Energy -97.2283 eV
XC Energy -370.1722 eV
Solvation -29.4374 eV
Total Bonding Energy -446.9789 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000075360
Orthogonalized Fragments: 0.00040556886083
SCF: 0.00025352207298

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
2.00895250 -3.33570195 -0.49073177 3.92474398

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.62791491 4.01327375 -1.17567679 10.14580394 15.23068912 3.48211097

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 4.145022 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.057 41.232 225.359 315.647
Internal Energy (kcal.mol-1): 0.889 0.889 132.295 134.073
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 217.997 223.959
G (kJ.mol-1 // kcal.mol-1) -42957.2 // -10267

QTAIM

Geometry in the CP search

Atom x y z
W 0.079810 -2.552961 2.522886
W 0.097872 2.490731 -2.519410
W 2.538685 2.571057 -0.057147
W -2.570571 2.479579 0.086964
W -2.533914 0.138891 2.603275
W 2.634000 0.125033 -2.535459
As -0.096630 -0.082383 -0.062934
Mo -0.099553 2.568219 2.579338
Mo 2.454977 -2.632991 -0.008408
Mo -2.678223 -2.521159 -0.102033
Mo -2.525588 -0.259371 -2.714908
Mo 2.579643 -0.167627 2.547508
O 0.920688 -1.035700 0.925424
O -1.068579 -1.047021 -1.049402
O 0.942881 0.931756 -0.977568
O -1.000965 0.944328 0.973256
O -3.015780 -1.118427 1.183618
O 3.049237 -1.139134 -1.131031
O -3.011547 1.155632 -1.075349
O 3.005242 1.199922 1.180742
O 1.351021 -1.189058 -3.122103
O 1.131294 1.175364 2.966101
O -1.149513 1.122394 -2.997561
O -1.157982 -1.127043 3.043798
O -1.123336 3.006034 -1.127368
O -1.200448 -2.986014 1.215077
O 1.155863 3.077891 1.151516
O 1.207217 -3.111163 -1.189507
O 3.407087 -1.477948 1.548241
O -3.493602 -1.576792 -1.535510
O 3.428445 1.528000 -1.452021
O -3.425113 1.531578 1.591325
O 1.464196 -1.478333 3.431308
O 1.549335 1.478992 -3.400382
O -1.519872 1.523544 3.475530
O -1.847700 -1.461152 -3.777809
O -1.644405 -3.698207 -1.257453
O -1.493754 3.385831 1.543242
O 1.521349 -3.415500 1.555432
O 1.522682 3.377984 -1.518606
O -0.218960 -3.741255 3.755822
O 3.907720 -0.095061 -3.695527
O -0.204903 3.690260 -3.737900
O 0.232433 3.759580 3.786072
O 3.741419 -3.780088 -0.209898
O 3.739084 3.788582 0.239644
O -3.752467 3.728420 -0.201884
O -3.938357 -3.628877 0.303045
O -3.879285 0.347098 -3.626034
O -3.739058 -0.201274 3.806633
O 3.736875 0.195260 3.779413
H 1.101985 -1.906962 -2.476377
H -0.684033 -3.445560 -1.275119

Total CPs

Type CP Number
3,-3 53
3,+1 41
3,-1 80
3,+3 13

CP type: (3,-3) Atom

CP # x y z rho
1 0.079810 -2.552961 2.522886 0.4361414E+07
2 0.097872 2.490731 -2.519410 0.4361414E+07
3 2.538685 2.571057 -0.057147 0.4361414E+07
4 -2.570571 2.479579 0.086964 0.4361414E+07
5 -2.533914 0.138891 2.603275 0.4361414E+07
6 2.634000 0.125033 -2.535459 0.4361415E+07
7 -0.096630 -0.082383 -0.062934 0.4276085E+05
8 -0.099553 2.568219 2.579338 0.1240649E+06
9 2.454977 -2.632991 -0.008408 0.1240648E+06
10 -2.678223 -2.521159 -0.102033 0.1240649E+06
11 -2.525588 -0.259371 -2.714908 0.1240647E+06
12 2.579643 -0.167627 2.547508 0.1240649E+06
13 0.920688 -1.035700 0.925424 0.3190239E+03
14 -1.068579 -1.047021 -1.049402 0.3191116E+03
15 0.942881 0.931756 -0.977568 0.3190065E+03
16 -1.000965 0.944328 0.973256 0.3190100E+03
17 -3.015780 -1.118427 1.183618 0.3189413E+03
18 3.049237 -1.139134 -1.131031 0.3189121E+03
19 -3.011547 1.155632 -1.075349 0.3190534E+03
20 3.005242 1.199922 1.180742 0.3189287E+03
21 1.351021 -1.189058 -3.122103 0.3187217E+03
22 1.131294 1.175364 2.966101 0.3190293E+03
23 -1.149513 1.122394 -2.997561 0.3188974E+03
24 -1.157982 -1.127043 3.043798 0.3188753E+03
25 -1.123336 3.006034 -1.127368 0.3188600E+03
26 -1.200448 -2.986014 1.215077 0.3189448E+03
27 1.155863 3.077891 1.151516 0.3189355E+03
28 1.207217 -3.111163 -1.189507 0.3193083E+03
29 3.407087 -1.477948 1.548241 0.3191689E+03
30 -3.493602 -1.576792 -1.535510 0.3190718E+03
31 3.428445 1.528000 -1.452021 0.3189584E+03
32 -3.425113 1.531578 1.591325 0.3189584E+03
33 1.464196 -1.478333 3.431308 0.3190204E+03
34 1.549335 1.478992 -3.400382 0.3189560E+03
35 -1.519872 1.523544 3.475530 0.3190125E+03
36 -1.847700 -1.461152 -3.777809 0.3194529E+03
37 -1.644405 -3.698207 -1.257453 0.3188157E+03
38 -1.493754 3.385831 1.543242 0.3190521E+03
39 1.521349 -3.415500 1.555432 0.3190057E+03
40 1.522682 3.377984 -1.518606 0.3189571E+03
41 -0.218960 -3.741255 3.755822 0.3193307E+03
42 3.907720 -0.095061 -3.695527 0.3193234E+03
43 -0.204903 3.690260 -3.737900 0.3193374E+03
44 0.232433 3.759580 3.786072 0.3194608E+03
45 3.741419 -3.780088 -0.209898 0.3194365E+03
46 3.739084 3.788582 0.239644 0.3193346E+03
47 -3.752467 3.728420 -0.201884 0.3193017E+03
48 -3.938357 -3.628877 0.303045 0.3194830E+03
49 -3.879285 0.347098 -3.626034 0.3194213E+03
50 -3.739058 -0.201274 3.806633 0.3193343E+03
51 3.736875 0.195260 3.779413 0.3194585E+03
52 1.101985 -1.906962 -2.476377 0.4400407E+00
53 -0.684033 -3.445560 -1.275119 0.4467586E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -0.365052 -1.137730 -2.770760 0.3550747E-02 0.1432822E-01 0.1531952E-03 0.3974541E+00 -0.1339380E+01 0.2625321E-02 -0.1668586E-02 0.9567349E-03
55 -1.700703 -0.572818 0.520731 0.9534068E-02 0.3606431E-01 0.1143486E-02 0.8190919E+00 -0.1572569E+01 0.7241551E-02 -0.5467025E-02 0.1774527E-02
58 1.970425 -1.971959 1.969264 0.1177588E-01 0.5463786E-01 0.1555914E-02 0.7687323E+00 -0.1018969E+01 0.1085639E-01 -0.8053312E-02 0.2803076E-02
59 1.655234 -0.561816 -0.544886 0.8345931E-02 0.3282245E-01 0.8315513E-03 0.7209417E+00 -0.1409146E+01 0.6456369E-02 -0.4707127E-02 0.1749243E-02
62 -1.700613 0.474557 -0.567411 0.9772594E-02 0.3671389E-01 0.1222422E-02 0.8384283E+00 -0.1622287E+01 0.7401562E-02 -0.5624654E-02 0.1776909E-02
64 -0.306086 -0.567530 -3.027862 0.3245504E-02 0.1283686E-01 0.1262509E-03 0.3819073E+00 -0.1234597E+01 0.2343747E-02 -0.1478279E-02 0.8654679E-03
65 0.327951 -1.658540 -1.659322 0.6225561E-02 0.2419266E-01 0.5811978E-03 0.6001047E+00 -0.1823579E+01 0.4637032E-02 -0.3225899E-02 0.1411133E-02
66 -2.908005 0.146754 0.190413 0.6020338E-02 0.2459693E-01 0.7565135E-03 0.5581708E+00 -0.1551490E+02 0.4671542E-02 -0.3193851E-02 0.1477690E-02
67 -0.561261 -0.565467 1.658037 0.8766520E-02 0.3426772E-01 0.9145786E-03 0.7495028E+00 -0.1418134E+01 0.6781444E-02 -0.4995957E-02 0.1785487E-02
69 -1.777086 -1.718025 1.784636 0.1232517E-01 0.6171014E-01 0.2542356E-02 0.7343638E+00 -0.1257443E+01 0.1217326E-01 -0.8918985E-02 0.3254274E-02
73 -2.924336 -0.293051 -0.284534 0.5473781E-02 0.2277568E-01 0.4317098E-03 0.5143839E+00 -0.1418269E+01 0.4284091E-02 -0.2874261E-02 0.1409830E-02
75 -0.593093 0.487661 -1.668427 0.9387290E-02 0.3611649E-01 0.1126322E-02 0.7970301E+00 -0.1546078E+01 0.7218828E-02 -0.5408535E-02 0.1810294E-02
77 -2.256697 -1.167061 -1.415769 0.2855003E-01 0.1171687E+00 0.1919129E-01 0.1568481E+01 -0.4572244E+01 0.2718548E-01 -0.2507879E-01 0.2106690E-02
78 -1.975941 1.985834 2.029823 0.1238989E-01 0.5803321E-01 0.1784157E-02 0.7877389E+00 -0.1054188E+01 0.1157699E-01 -0.8645685E-02 0.2931308E-02
80 0.166882 -0.152869 2.935897 0.5463778E-02 0.2257949E-01 0.5521939E-03 0.5172742E+00 -0.2318230E+01 0.4249906E-02 -0.2854940E-02 0.1394966E-02
81 -0.562850 1.626934 -0.529121 0.9035588E-02 0.3522078E-01 0.9671942E-03 0.7669050E+00 -0.1418771E+01 0.6995589E-02 -0.5185981E-02 0.1809607E-02
82 -1.747586 1.705107 -1.727690 0.1144123E-01 0.5587782E-01 0.2133879E-02 0.7164095E+00 -0.1289601E+01 0.1098094E-01 -0.7992435E-02 0.2988510E-02
85 -1.077472 1.379210 2.186874 0.2533060E-01 0.9882813E-01 0.1234402E-01 0.1523381E+01 -0.2846464E+01 0.2274439E-01 -0.2078175E-01 0.1962641E-02
86 0.487070 1.695356 0.526217 0.7248172E-02 0.2847690E-01 0.6112208E-03 0.6569030E+00 -0.1385330E+01 0.5525590E-02 -0.3931955E-02 0.1593635E-02
88 -2.194407 1.237417 1.234831 0.2897649E-01 0.1163619E+00 0.1946675E-01 0.1618870E+01 -0.6010750E+01 0.2724260E-01 -0.2539473E-01 0.1847874E-02
89 -0.001980 -2.980531 0.006029 0.4486235E-02 0.1765958E-01 0.3532662E-03 0.4761782E+00 -0.2824148E+01 0.3293643E-02 -0.2172390E-02 0.1121252E-02
94 -0.201373 2.970452 0.233824 0.5606688E-02 0.2347702E-01 0.5594182E-03 0.5193747E+00 -0.1935874E+01 0.4420894E-02 -0.2972533E-02 0.1448362E-02
99 -0.657621 -1.680386 0.499054 0.9275549E-02 0.3493049E-01 0.1050674E-02 0.8078074E+00 -0.1541746E+01 0.6997462E-02 -0.5262300E-02 0.1735162E-02
101 0.513150 0.461563 1.651628 0.7863859E-02 0.3105459E-01 0.7608484E-03 0.6900494E+00 -0.1433345E+01 0.6068649E-02 -0.4373649E-02 0.1694999E-02
106 1.660990 0.478465 0.546919 0.7271339E-02 0.2863234E-01 0.6274414E-03 0.6568209E+00 -0.1400467E+01 0.5555654E-02 -0.3953222E-02 0.1602432E-02
107 -0.155469 0.166970 2.916323 0.5538262E-02 0.2280099E-01 0.6197500E-03 0.5239405E+00 -0.4332401E+01 0.4297930E-02 -0.2895613E-02 0.1402317E-02
110 0.488549 -0.745295 -1.770295 0.6156316E-02 0.2398851E-01 0.5379178E-03 0.5940342E+00 -0.1679618E+01 0.4591834E-02 -0.3186542E-02 0.1405293E-02
112 -1.070151 2.129891 1.395279 0.2753122E-01 0.1107224E+00 0.1682030E-01 0.1562261E+01 -0.4213855E+01 0.2566112E-01 -0.2364164E-01 0.2019479E-02
115 2.153962 1.282073 -1.125833 0.2639213E-01 0.1056173E+00 0.1600020E-01 0.1526401E+01 -0.6370545E+01 0.2432015E-01 -0.2223598E-01 0.2084177E-02
123 -0.232270 -2.390973 -1.132616 0.7357931E-02 0.2878562E-01 0.7941084E-03 0.6663419E+00 -0.1714000E+01 0.5596814E-02 -0.3997223E-02 0.1599591E-02
128 0.181321 2.954002 -0.151317 0.5759563E-02 0.2378436E-01 0.6634832E-03 0.5361722E+00 -0.3377889E+01 0.4495415E-02 -0.3044739E-02 0.1450675E-02
134 0.414501 -1.792195 -0.700403 0.7264250E-02 0.2777273E-01 0.7353238E-03 0.6760508E+00 -0.1722628E+01 0.5411112E-02 -0.3879042E-02 0.1532070E-02
135 1.356341 -1.076705 2.132938 0.2581437E-01 0.1016742E+00 0.1333476E-01 0.1528170E+01 -0.3063771E+01 0.2341968E-01 -0.2142081E-01 0.1998874E-02
141 2.152283 -1.435267 1.029586 0.2433769E-01 0.9456311E-01 0.1142476E-01 0.1489442E+01 -0.2909489E+01 0.2162911E-01 -0.1961745E-01 0.2011663E-02
142 1.363399 -2.211512 1.020428 0.2865754E-01 0.1148351E+00 0.1718299E-01 0.1610411E+01 -0.3114186E+01 0.2684467E-01 -0.2498057E-01 0.1864105E-02
144 1.736185 1.797857 1.746804 0.1221879E-01 0.6106420E-01 0.2502255E-02 0.7314874E+00 -0.1264608E+01 0.1203852E-01 -0.8810991E-02 0.3227529E-02
147 1.337904 1.088287 -2.159340 0.2875044E-01 0.1156410E+00 0.1900568E-01 0.1607837E+01 -0.5393750E+01 0.2702067E-01 -0.2513108E-01 0.1889588E-02
149 1.855462 -1.806072 -1.747480 0.1322963E-01 0.6195565E-01 0.2839717E-02 0.8230857E+00 -0.1364356E+01 0.1245073E-01 -0.9412538E-02 0.3038187E-02
151 1.354954 2.125883 -1.069054 0.2774569E-01 0.1087808E+00 0.1606653E-01 0.1610844E+01 -0.3808283E+01 0.2543133E-01 -0.2366747E-01 0.1763864E-02
154 2.006084 1.961589 -1.968759 0.1248466E-01 0.5919433E-01 0.1870614E-02 0.7821575E+00 -0.1063672E+01 0.1179486E-01 -0.8791135E-02 0.3003724E-02
158 2.956565 -0.153045 0.203186 0.5048335E-02 0.2079425E-01 0.4658540E-03 0.4923230E+00 -0.2278261E+01 0.3892271E-02 -0.2585978E-02 0.1306292E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 -2.105936 -3.123941 -0.700842 0.1368544E+00 0.5011187E+00 0.9258431E+00 0.4997703E+01 0.1299785E+00 0.1878716E+00 -0.2504634E+00 -0.6259188E-01
57 -1.898013 -2.747436 0.587618 0.1051404E+00 0.4297525E+00 0.5640849E+00 0.3755585E+01 0.1942794E-01 0.1388743E+00 -0.1703104E+00 -0.3143613E-01
60 -3.249862 0.064646 -3.200164 0.2253701E+00 0.8296904E+00 0.2722241E+01 0.6931986E+01 0.1966952E-01 0.3779235E+00 -0.5484244E+00 -0.1705009E+00
61 -2.910966 0.128402 0.170825 0.6020425E-02 0.2446498E-01 0.7762198E-03 0.5611946E+00 0.1455723E+02 0.4649564E-02 -0.3182883E-02 0.1466681E-02
68 -3.351448 -3.113547 0.113259 0.2337595E+00 0.8585232E+00 0.2941966E+01 0.7119945E+01 0.2706445E-02 0.3977804E+00 -0.5809301E+00 -0.1831497E+00
70 -3.088045 -2.011330 -0.863754 0.1499355E+00 0.5795265E+00 0.1167431E+01 0.5031693E+01 0.8106023E-01 0.2180877E+00 -0.2912938E+00 -0.7320610E-01
71 -3.005659 1.967716 0.886422 0.1328935E+00 0.5159562E+00 0.9121349E+00 0.4622104E+01 0.2970346E-01 0.1853595E+00 -0.2417300E+00 -0.5637045E-01
72 -3.209492 3.154327 -0.068329 0.2399648E+00 0.8862134E+00 0.3117790E+01 0.7205336E+01 0.1066585E-01 0.4137633E+00 -0.6059732E+00 -0.1922099E+00
74 -2.836029 -1.779869 0.580063 0.1338849E+00 0.5629396E+00 0.9800898E+00 0.4289146E+01 0.1726388E-01 0.1944287E+00 -0.2481225E+00 -0.5369378E-01
76 -2.766099 0.477670 -1.852184 0.6666143E-01 0.2822636E+00 0.2147904E+00 0.2675568E+01 0.7322927E-02 0.7851125E-01 -0.8645659E-01 -0.7945344E-02
83 -1.733875 0.530007 1.749430 0.4910385E-01 0.1972606E+00 0.9658161E-01 0.2300199E+01 0.1500072E-01 0.5178254E-01 -0.5424993E-01 -0.2467392E-02
84 -1.983040 0.876579 3.050424 0.1495558E+00 0.5884172E+00 0.1190593E+01 0.4934768E+01 0.4729248E-01 0.2190571E+00 -0.2910099E+00 -0.7195282E-01
90 -1.838013 -1.746194 -0.559069 0.4660610E-01 0.1899018E+00 0.8943170E-01 0.2190224E+01 0.2603881E-01 0.4898061E-01 -0.5048578E-01 -0.1505165E-02
92 -1.749532 1.677010 0.521858 0.5044354E-01 0.2025450E+00 0.1030315E+00 0.2342975E+01 0.1778731E-01 0.5353074E-01 -0.5642523E-01 -0.2894492E-02
93 -1.797797 2.745061 -0.556508 0.1326169E+00 0.5512022E+00 0.9686889E+00 0.4311552E+01 0.9325473E-02 0.1908894E+00 -0.2439783E+00 -0.5308885E-01
95 -1.989075 2.941904 0.856254 0.1168722E+00 0.4638477E+00 0.6961723E+00 0.4150400E+01 0.1774503E-01 0.1575227E+00 -0.1990835E+00 -0.4156076E-01
96 -1.798872 0.467149 -2.846428 0.1215716E+00 0.5022002E+00 0.7909493E+00 0.4093769E+01 0.1287712E-01 0.1693622E+00 -0.2131743E+00 -0.4381214E-01
97 -1.764783 -0.632862 -1.840129 0.4931947E-01 0.2022931E+00 0.1047928E+00 0.2259415E+01 0.1237074E-01 0.5275986E-01 -0.5494644E-01 -0.2186579E-02
102 0.561699 2.819441 1.823035 0.1227365E+00 0.5109962E+00 0.8084270E+00 0.4087755E+01 0.8346591E-02 0.1722005E+00 -0.2166520E+00 -0.4445146E-01
103 -0.261472 -1.284380 -3.394946 0.4406529E-02 0.1703304E-01 0.5149250E-03 0.4791617E+00 0.1431059E+00 0.3178906E-02 -0.2099551E-02 0.1079354E-02
104 -1.798168 -0.537699 2.819998 0.1467685E+00 0.6182174E+00 0.1217145E+01 0.4551905E+01 0.1564482E-01 0.2202890E+00 -0.2860237E+00 -0.6573468E-01
108 -0.022136 -3.326042 -1.236611 0.2478569E-01 0.8321721E-01 0.2557365E-01 0.1744757E+01 0.6930994E-02 0.1991928E-01 -0.1903425E-01 0.8850261E-03
109 -0.899562 -3.500062 -1.269720 0.3234745E+00 -0.1682724E+01 0.5870625E+01 -0.6242141E+01 0.3246789E-02 0.1572044E+00 -0.7350898E+00 -0.5778854E+00
111 -0.567583 1.757031 -2.758925 0.1492035E+00 0.6376171E+00 0.1274519E+01 0.4536123E+01 0.1687769E-01 0.2267824E+00 -0.2941606E+00 -0.6737814E-01
113 0.067350 2.962400 -0.036388 0.5776576E-02 0.2320649E-01 0.7632255E-03 0.5522316E+00 0.2678786E+01 0.4401721E-02 -0.3001820E-02 0.1399901E-02
114 -0.848060 2.006207 3.031254 0.1233777E+00 0.4831512E+00 0.7682002E+00 0.4361053E+01 0.4224602E-01 0.1683189E+00 -0.2158499E+00 -0.4753106E-01
116 -0.575975 -1.790517 2.785251 0.1337404E+00 0.5569436E+00 0.9879279E+00 0.4327523E+01 0.1138647E-01 0.1932484E+00 -0.2472608E+00 -0.5401247E-01
117 0.509132 1.673330 -1.712945 0.5276457E-01 0.2119741E+00 0.1146891E+00 0.2413058E+01 0.1205742E-01 0.5664175E-01 -0.6028998E-01 -0.3648230E-02
118 0.231316 -1.204136 -1.946849 0.6897938E-02 0.2734163E-01 0.1180974E-02 0.6299714E+00 0.4695949E+00 0.5274624E-02 -0.3713840E-02 0.1560784E-02
119 -0.570634 -0.545163 -0.539091 0.1906975E+00 0.5150962E+00 0.1395097E+01 0.8452136E+01 0.2227065E-01 0.2672520E+00 -0.4057300E+00 -0.1384780E+00
121 -0.080764 -3.195391 3.189397 0.2432726E+00 0.8991274E+00 0.3217103E+01 0.7265753E+01 0.3866486E-02 0.4220561E+00 -0.6193304E+00 -0.1972743E+00
122 -0.607820 -2.764938 1.821177 0.1628882E+00 0.6836234E+00 0.1515599E+01 0.4897176E+01 0.2887542E-01 0.2534299E+00 -0.3359540E+00 -0.8252405E-01
125 -0.544133 1.725460 1.743197 0.3854848E-01 0.1604370E+00 0.5803386E-01 0.1889387E+01 0.5045923E-01 0.3936981E-01 -0.3863037E-01 0.7394374E-03
126 -0.554891 2.747320 -1.774551 0.1467382E+00 0.6104710E+00 0.1199424E+01 0.4608079E+01 0.9998705E-02 0.2189576E+00 -0.2852975E+00 -0.6633986E-01
127 -0.064703 3.139305 -3.178345 0.2444489E+00 0.9039621E+00 0.3250632E+01 0.7285228E+01 0.2058365E-02 0.4250591E+00 -0.6241276E+00 -0.1990686E+00
129 -0.836574 2.980628 2.018290 0.1433800E+00 0.5589420E+00 0.1060357E+01 0.4842399E+01 0.5368803E-01 0.2059328E+00 -0.2721302E+00 -0.6619734E-01
130 0.077176 3.204951 3.224534 0.2330980E+00 0.8330384E+00 0.2860467E+01 0.7303186E+01 0.8045041E-02 0.3923328E+00 -0.5764061E+00 -0.1840732E+00
131 0.114961 -2.042665 -1.086954 0.8147351E-02 0.3114284E-01 0.1618699E-02 0.7299318E+00 0.4152911E+00 0.6137646E-02 -0.4489582E-02 0.1648064E-02
133 0.488431 -1.757901 1.686835 0.5152494E-01 0.2071087E+00 0.1084541E+00 0.2373800E+01 0.1377020E-01 0.5500289E-01 -0.5822860E-01 -0.3225714E-02
136 0.401869 0.405596 -0.504224 0.1786034E+00 0.4716188E+00 0.1204836E+01 0.8276339E+01 0.6792400E-03 0.2412396E+00 -0.3645746E+00 -0.1233350E+00
138 0.846261 -2.994186 1.996561 0.1449545E+00 0.5672797E+00 0.1106230E+01 0.4858872E+01 0.5237365E-01 0.2093941E+00 -0.2769683E+00 -0.6757418E-01
139 1.953984 -3.023283 0.817675 0.1227266E+00 0.4700873E+00 0.7501155E+00 0.4442895E+01 0.3599309E-01 0.1653707E+00 -0.2132197E+00 -0.4784892E-01
140 0.814660 -1.971066 2.986668 0.1322400E+00 0.5219684E+00 0.9126504E+00 0.4531481E+01 0.3239777E-01 0.1855485E+00 -0.2406049E+00 -0.5505638E-01
143 0.867926 1.942513 -2.968305 0.1315410E+00 0.5162227E+00 0.8945948E+00 0.4541624E+01 0.3729191E-01 0.1837242E+00 -0.2383927E+00 -0.5466851E-01
145 0.552012 1.826583 2.764635 0.1467434E+00 0.6127052E+00 0.1183162E+01 0.4591549E+01 0.2707636E-01 0.2193369E+00 -0.2854976E+00 -0.6616064E-01
146 0.854846 2.944403 -1.975668 0.1389509E+00 0.5494991E+00 0.1018017E+01 0.4674644E+01 0.3870304E-01 0.1986129E+00 -0.2598510E+00 -0.6123810E-01
148 0.391128 -0.542588 0.413133 0.1817419E+00 0.4847992E+00 0.1263676E+01 0.8288512E+01 0.1323738E-02 0.2482275E+00 -0.3752552E+00 -0.1270277E+00
152 1.166191 -2.303237 -2.027326 0.3808579E-01 0.1140358E+00 0.5996017E-01 0.2605215E+01 0.1596968E-01 0.3138462E-01 -0.3426030E-01 -0.2875675E-02
155 1.797640 2.823929 0.589833 0.1530031E+00 0.6423200E+00 0.1329787E+01 0.4695648E+01 0.1685582E-01 0.2327245E+00 -0.3048690E+00 -0.7214452E-01
156 1.751687 0.519102 -1.724507 0.4273536E-01 0.1693887E+00 0.6795765E-01 0.2125076E+01 0.2184714E-01 0.4322993E-01 -0.4411270E-01 -0.8827676E-03
157 1.812479 0.536648 2.749666 0.1088036E+00 0.4517247E+00 0.6166141E+00 0.3782785E+01 0.1257755E-01 0.1464865E+00 -0.1800418E+00 -0.3355532E-01
159 1.785980 -2.881238 -0.635620 0.2018405E+00 0.7734033E+00 0.2202590E+01 0.6188055E+01 0.9319386E-02 0.3283115E+00 -0.4632721E+00 -0.1349606E+00
160 1.717617 -0.593891 1.705320 0.3670337E-01 0.1522004E+00 0.5138187E-01 0.1835301E+01 0.2841274E-01 0.3700563E-01 -0.3596116E-01 0.1044467E-02
161 1.655599 -1.800912 0.449099 0.4408261E-01 0.1799440E+00 0.7882608E-01 0.2106629E+01 0.1927257E-01 0.4578546E-01 -0.4658493E-01 -0.7994659E-03
162 1.704752 1.718165 -0.510322 0.3986408E-01 0.1564396E+00 0.5686537E-01 0.2049129E+01 0.1866147E-01 0.3943014E-01 -0.3975039E-01 -0.3202402E-03
163 1.987266 2.981477 -0.833214 0.1389504E+00 0.5485418E+00 0.1015664E+01 0.4682775E+01 0.3355727E-01 0.1984527E+00 -0.2597700E+00 -0.6131725E-01
164 1.951239 -0.583473 -2.817908 0.1504080E+00 0.5763086E+00 0.1193214E+01 0.5086388E+01 0.1151345E+00 0.2181901E+00 -0.2923031E+00 -0.7411299E-01
165 1.976802 -0.857608 2.995566 0.1374637E+00 0.5338126E+00 0.9686952E+00 0.4726478E+01 0.4684782E-01 0.1940960E+00 -0.2547388E+00 -0.6064284E-01
166 2.836092 -0.550738 -1.785692 0.1424252E+00 0.5856826E+00 0.1115256E+01 0.4570132E+01 0.1667569E-01 0.2091407E+00 -0.2718608E+00 -0.6272008E-01
167 2.771175 1.835056 0.602998 0.1529070E+00 0.6415694E+00 0.1326458E+01 0.4696222E+01 0.1273567E-01 0.2324679E+00 -0.3045435E+00 -0.7207556E-01
168 2.993816 2.005312 -0.798184 0.1381974E+00 0.5481495E+00 0.1010970E+01 0.4643876E+01 0.2471856E-01 0.1974224E+00 -0.2578074E+00 -0.6038498E-01
169 3.322965 0.006281 -3.163109 0.2444000E+00 0.8877851E+00 0.3203451E+01 0.7415506E+01 0.2654304E-02 0.4222715E+00 -0.6225967E+00 -0.2003252E+00
170 2.785163 0.552938 1.824449 0.1190866E+00 0.4972135E+00 0.7586338E+00 0.3994921E+01 0.1338146E-01 0.1656326E+00 -0.2069618E+00 -0.4132924E-01
171 3.198123 0.025905 3.206176 0.2326408E+00 0.8310404E+00 0.2847062E+01 0.7296830E+01 0.5125300E-02 0.3911718E+00 -0.5745834E+00 -0.1834117E+00
172 3.039114 0.870201 -1.947928 0.1421843E+00 0.5771042E+00 0.1096561E+01 0.4624997E+01 0.3641353E-01 0.2073968E+00 -0.2705175E+00 -0.6312070E-01
173 3.142689 -3.246183 -0.114863 0.2286570E+00 0.8322722E+00 0.2781269E+01 0.7079274E+01 0.1147578E-01 0.3842071E+00 -0.5603462E+00 -0.1761391E+00
174 -3.016049 -0.947736 -2.081072 0.1129720E+00 0.4259378E+00 0.6209462E+00 0.4271219E+01 0.3015376E-01 0.1467927E+00 -0.1871009E+00 -0.4030825E-01
175 -3.185638 -0.044318 3.253824 0.2442645E+00 0.8993007E+00 0.3235368E+01 0.7313784E+01 0.1084595E-02 0.4239373E+00 -0.6230494E+00 -0.1991121E+00
176 -2.990807 0.878517 2.051664 0.1446390E+00 0.5718918E+00 0.1108907E+01 0.4802215E+01 0.5012424E-01 0.2097464E+00 -0.2765199E+00 -0.6677348E-01
177 -2.793903 1.763936 -0.537621 0.1946746E+00 0.7940081E+00 0.2161758E+01 0.5675057E+01 0.1889758E-01 0.3200864E+00 -0.4416708E+00 -0.1215844E+00
178 -2.772978 -0.529708 1.845572 0.1345543E+00 0.5611491E+00 0.1001079E+01 0.4338748E+01 0.9308279E-02 0.1949700E+00 -0.2496528E+00 -0.5468277E-01
179 -0.533769 0.410222 0.435301 0.1785967E+00 0.4715514E+00 0.1201116E+01 0.8277002E+01 0.1857857E-02 0.2412182E+00 -0.3645486E+00 -0.1233304E+00
180 -2.161579 -0.902156 -3.280307 0.2244791E+00 0.8542112E+00 0.2760734E+01 0.6688691E+01 0.1974148E-01 0.3804333E+00 -0.5473139E+00 -0.1668805E+00
181 -0.061813 0.073269 2.920796 0.5545669E-02 0.2236572E-01 0.6829918E-03 0.5353283E+00 0.4082251E+01 0.4226495E-02 -0.2861560E-02 0.1364935E-02
182 1.158589 -1.744750 -2.619704 0.3167938E+00 -0.1612224E+01 0.5585518E+01 -0.6292390E+01 0.4053993E-02 0.1539936E+00 -0.7110433E+00 -0.5570496E+00
183 2.045065 0.844325 -2.978399 0.1447340E+00 0.5669884E+00 0.1106442E+01 0.4849050E+01 0.3732678E-01 0.2090545E+00 -0.2763620E+00 -0.6730743E-01
184 2.752127 -1.840787 -0.599492 0.1256047E+00 0.5154997E+00 0.8375601E+00 0.4211089E+01 0.8814038E-02 0.1763673E+00 -0.2238596E+00 -0.4749232E-01
185 3.002688 -0.863616 2.005587 0.1731358E+00 0.6700007E+00 0.1594452E+01 0.5531581E+01 0.6838091E-01 0.2660903E+00 -0.3646803E+00 -0.9859008E-01
186 2.934967 -2.017527 0.804631 0.7958364E-01 0.3139933E+00 0.2939010E+00 0.3231462E+01 0.1546851E-02 0.9460961E-01 -0.1107209E+00 -0.1611129E-01
187 3.188298 3.229810 0.102890 0.2453593E+00 0.8877411E+00 0.3224445E+01 0.7464446E+01 0.1313133E-02 0.4240608E+00 -0.6261864E+00 -0.2021256E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
63 -1.156597 -1.117414 1.147124 0.5502824E-02 0.2133319E-01 0.1650533E-03 0.5540302E+00 -0.2367882E+00 0.4047999E-02 -0.2762701E-02 0.1285298E-02
79 -2.355769 -0.070233 -0.037465 0.5112740E-02 0.2074867E-01 0.2164644E-03 0.5039403E+00 -0.6027658E+00 0.3893782E-02 -0.2600396E-02 0.1293385E-02
87 -1.934844 1.944486 1.988723 0.1238513E-01 0.5764947E-01 0.1580601E-02 0.7924746E+00 -0.9354963E+00 0.1151182E-01 -0.8611268E-02 0.2900550E-02
91 0.030316 -0.032134 2.284884 0.4590423E-02 0.1876491E-01 0.1580989E-03 0.4656089E+00 -0.3286937E+00 0.3491531E-02 -0.2291835E-02 0.1199696E-02
98 -1.151129 1.089764 -1.142163 0.5497012E-02 0.2118505E-01 0.1619592E-03 0.5569225E+00 -0.3146830E+00 0.4022443E-02 -0.2748624E-02 0.1273820E-02
100 -0.101955 -2.459803 -0.137377 0.3983891E-02 0.1589008E-01 0.1214603E-03 0.4341763E+00 -0.3561561E+00 0.2935809E-02 -0.1899098E-02 0.1036711E-02
105 -0.313455 -0.599332 -2.887604 0.3237744E-02 0.1287254E-01 0.1105115E-03 0.3793324E+00 -0.6422792E+00 0.2348880E-02 -0.1479625E-02 0.8692542E-03
120 1.958819 -1.960459 1.956278 0.1177577E-01 0.5456800E-01 0.1502698E-02 0.7697039E+00 -0.9800359E+00 0.1084472E-01 -0.8047433E-02 0.2797283E-02
124 0.002768 2.270112 0.057609 0.4550275E-02 0.1866783E-01 0.1486435E-03 0.4612277E+00 -0.3329865E+00 0.3470061E-02 -0.2273163E-02 0.1196898E-02
132 1.004193 -1.182919 -1.230409 0.4451728E-02 0.1718466E-01 0.1272370E-03 0.4830808E+00 -0.4025588E+00 0.3210010E-02 -0.2123854E-02 0.1086156E-02
137 1.067481 1.089336 1.060412 0.4394305E-02 0.1727322E-01 0.1117870E-03 0.4703166E+00 -0.3338074E+00 0.3217364E-02 -0.2116425E-02 0.1100940E-02
150 2.300311 -0.018740 0.059681 0.4233822E-02 0.1731979E-01 0.1342603E-03 0.4408508E+00 -0.3366952E+00 0.3204775E-02 -0.2079602E-02 0.1125172E-02
153 1.954713 1.909923 -1.916299 0.1247499E-01 0.5872065E-01 0.1606354E-02 0.7874499E+00 -0.9210552E+00 0.1171342E-01 -0.8746685E-02 0.2966739E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 133 1 13 2.358186 2.359840 29
2 116 1 24 1.958754 1.959106 27
3 122 1 26 1.880681 1.881250 27
4 140 1 33 1.973976 1.974617 28
5 138 1 39 1.938550 1.939174 26
6 121 1 41 1.738228 1.738236 22
7 148 2 13 1.708977 1.708994 22
8 119 2 14 1.687700 1.687747 23
9 136 2 15 1.716280 1.716300 21
10 179 2 16 1.716288 1.716305 22
11 117 3 15 2.349834 2.351383 30
12 111 3 23 1.912314 1.912737 27
13 126 3 25 1.922152 1.922641 27
14 143 3 34 1.976480 1.977124 27
15 146 3 40 1.954202 1.954823 28
16 127 3 43 1.736450 1.736459 23
17 125 4 16 2.455416 2.457183 33
18 145 4 22 1.898582 1.899198 29
19 102 4 27 1.968378 1.968888 27
20 114 4 35 1.977830 1.978567 27
21 129 4 38 1.919839 1.920611 27
22 130 4 44 1.727936 1.727950 24
23 161 5 13 2.403626 2.405436 28
24 184 5 18 1.960876 1.961377 26
25 159 5 28 1.783409 1.783566 24
26 186 5 29 2.159581 2.160371 29
27 139 5 39 1.982316 1.983131 26
28 173 5 45 1.735328 1.735356 24
29 162 6 15 2.465983 2.467634 29
30 167 6 20 1.905271 1.905725 27
31 155 6 27 1.905241 1.905721 26
32 168 6 31 1.955842 1.956450 26
33 163 6 40 1.954292 1.954931 26
34 187 6 46 1.735342 1.735345 22
35 92 7 16 2.367736 2.369196 30
36 177 7 19 1.816113 1.816426 24
37 93 7 25 1.961185 1.961518 26
38 71 7 32 1.972829 1.973400 26
39 95 7 38 2.025234 2.025791 28
40 72 7 47 1.743535 1.743550 24
41 90 8 14 2.379401 2.381692 30
42 74 8 17 1.932485 1.933186 26
43 57 8 26 2.033393 2.033953 26
44 70 8 30 1.900402 1.901175 26
45 56 8 37 1.946591 1.948133 28
46 68 8 48 1.725996 1.726025 23
47 97 9 14 2.348867 2.351312 30
48 76 9 19 2.219582 2.220140 28
49 96 9 23 1.970469 1.970966 26
50 174 9 30 2.015845 2.016597 27
51 180 9 36 1.741714 1.741753 24
52 60 9 49 1.740820 1.740853 24
53 83 10 16 2.378156 2.379832 30
54 178 10 17 1.956648 1.957127 28
55 104 10 24 1.920895 1.921387 28
56 176 10 32 1.938519 1.939171 28
57 84 10 35 1.925194 1.925771 28
58 175 10 50 1.736708 1.736713 22
59 160 11 13 2.477265 2.478899 29
60 170 11 20 1.979741 1.980363 25
61 157 11 22 2.019050 2.019703 26
62 185 11 29 1.843947 1.844476 24
63 165 11 33 1.934753 1.935475 25
64 171 11 51 1.728717 1.728735 24
65 156 12 15 2.436742 2.438212 28
66 166 12 18 1.934673 1.935220 25
67 164 12 21 1.927958 1.929362 27
68 172 12 31 1.942497 1.943109 28
69 183 12 34 1.938503 1.939113 26
70 169 12 42 1.736825 1.736830 22
71 118 14 21 3.189157 3.246327 35
72 131 14 28 3.075640 3.080198 33
73 61 17 19 3.205354 3.233333 35
74 103 21 36 3.276553 3.281719 35
75 182 21 52 0.997179 0.997286 22
76 181 22 24 3.247753 3.256855 35
77 113 25 27 3.223852 3.232564 35
78 152 28 52 1.765562 1.773063 29
79 108 28 53 1.922493 1.923662 27
80 109 37 53 0.993206 0.993334 23

Timing

Factor
Cpu 234791.32
System 420.92
Elapsed 236361.64


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