GENERAL INFO

Title: /PMoW P01Mo03W06O31-3H-iso-25203
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115144
Program: ADF 2019
Author: Buils, Jordi
Formula: H3Mo3O31PW6
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: 0
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 0.35
System 0.03
Elapsed 0.41

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.58
System 0.03
Elapsed 0.65

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.72
System 0.05
Elapsed 0.81

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.46
System 0.02
Elapsed 0.51

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.32
System 0.04
Elapsed 1.41

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -310.0322 eV
Kinetic Energy 305.5287 eV
Coulomb (Steric+OrbInt) Energy -63.9014 eV
XC Energy -278.6872 eV
Solvation -1.8027 eV
Total Bonding Energy -348.8948 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000057781
Orthogonalized Fragments: 0.00040556190018
SCF: 0.00028369082128

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
-8.68156616 -7.66527845 -8.11769512 14.14295085

Quadrupole moment

XX YY ZZ XY XZ YZ
-0.36887058 0.71909130 -0.29143074 -2.80662285 -5.08098636 3.17549343

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.676055 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.537 40.451 198.028 287.017
Internal Energy (kcal.mol-1): 0.889 0.889 116.756 118.533
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 177.452 183.414
G (kJ.mol-1 // kcal.mol-1) -33522.8 // -8012.2

QTAIM

Geometry in the CP search

Atom x y z
W 0.405017 -2.344199 2.887126
W -0.006744 2.377582 2.780326
W 2.264623 -2.565886 0.022400
W 2.374855 2.774163 -0.034895
W -2.355029 2.811885 0.407928
W 2.799867 0.367649 -2.327403
O 3.501132 -3.721683 -0.200987
O 3.487978 4.058432 0.200366
O -3.524655 4.017264 0.057212
O 0.914313 -0.893832 0.937177
O -0.894241 -0.840669 -0.924749
O 0.969418 0.940229 -0.821414
O -0.832758 0.943335 0.960806
O -3.160330 -1.103531 0.951874
O 2.696687 -1.211640 -1.296164
O 4.089279 0.236375 3.506503
O 3.090758 1.323700 1.142156
O 0.245294 3.494102 4.058338
O 1.316829 1.130876 3.086057
O -1.120780 0.927384 -3.273220
O -1.172530 -1.321298 2.815378
O -1.354947 2.696229 -1.191839
O -0.269594 3.531122 -3.716861
O 1.137613 3.078695 1.315109
O 0.899812 -3.256086 -1.070815
O 3.353805 -1.495427 1.398519
O 3.993466 -0.006927 -3.501363
O 3.548332 1.716038 -1.370383
O -3.334906 1.547158 1.345309
O 1.741966 -1.366514 3.597302
O 1.534280 1.292999 -3.323239
O -1.496938 1.380070 3.376179
O -3.744615 -0.267163 3.549097
O -1.366087 3.547331 1.736914
O 1.330333 -3.337133 1.597578
O 1.360808 3.348388 -1.503327
O 0.068267 -3.509954 4.099885
Mo -0.037143 2.311255 -2.565298
Mo -2.547809 -0.009992 2.376612
Mo 2.821130 -0.013864 2.395745
P -0.034465 -0.030559 -0.028533
H -1.592927 1.145489 -4.108480
H -4.000589 -1.582002 1.134311
H 1.034725 -4.100689 -1.551633

Total CPs

Type CP Number
3,-3 44
3,-1 61
3,+1 20
3,+3 2

CP type: (3,-3) Atom

CP # x y z rho
1 0.405017 -2.344199 2.887126 0.4361415E+07
2 -0.006744 2.377582 2.780326 0.4361414E+07
3 2.264623 -2.565886 0.022400 0.4361414E+07
4 2.374855 2.774163 -0.034895 0.4361414E+07
5 -2.355029 2.811885 0.407928 0.4361415E+07
6 2.799867 0.367649 -2.327403 0.4361415E+07
7 3.501132 -3.721683 -0.200987 0.3195233E+03
8 3.487978 4.058432 0.200366 0.3194717E+03
9 -3.524655 4.017264 0.057212 0.3194661E+03
10 0.914313 -0.893832 0.937177 0.3187853E+03
11 -0.894241 -0.840669 -0.924749 0.3190887E+03
12 0.969418 0.940229 -0.821414 0.3187821E+03
13 -0.832758 0.943335 0.960806 0.3187773E+03
14 -3.160330 -1.103531 0.951874 0.3189059E+03
15 2.696687 -1.211640 -1.296164 0.3187988E+03
16 4.089279 0.236375 3.506503 0.3196235E+03
17 3.090758 1.323700 1.142156 0.3190007E+03
18 0.245294 3.494102 4.058338 0.3194706E+03
19 1.316829 1.130876 3.086057 0.3189694E+03
20 -1.120780 0.927384 -3.273220 0.3189008E+03
21 -1.172530 -1.321298 2.815378 0.3188651E+03
22 -1.354947 2.696229 -1.191839 0.3188655E+03
23 -0.269594 3.531122 -3.716861 0.3196937E+03
24 1.137613 3.078695 1.315109 0.3189068E+03
25 0.899812 -3.256086 -1.070815 0.3187506E+03
26 3.353805 -1.495427 1.398519 0.3191126E+03
27 3.993466 -0.006927 -3.501363 0.3194679E+03
28 3.548332 1.716038 -1.370383 0.3190839E+03
29 -3.334906 1.547158 1.345309 0.3190586E+03
30 1.741966 -1.366514 3.597302 0.3191339E+03
31 1.534280 1.292999 -3.323239 0.3190580E+03
32 -1.496938 1.380070 3.376179 0.3190670E+03
33 -3.744615 -0.267163 3.549097 0.3196837E+03
34 -1.366087 3.547331 1.736914 0.3190859E+03
35 1.330333 -3.337133 1.597578 0.3189937E+03
36 1.360808 3.348388 -1.503327 0.3190705E+03
37 0.068267 -3.509954 4.099885 0.3194653E+03
38 -0.037143 2.311255 -2.565298 0.1240648E+06
39 -2.547809 -0.009992 2.376612 0.1240648E+06
40 2.821130 -0.013864 2.395745 0.1240647E+06
41 -0.034465 -0.030559 -0.028533 0.2439640E+04
42 -1.592927 1.145489 -4.108480 0.4493019E+00
43 -4.000589 -1.582002 1.134311 0.4496095E+00
44 1.034725 -4.100689 -1.551633 0.4479256E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
45 -1.815272 -0.695798 2.597684 0.1265100E+00 0.5377744E+00 0.8920755E+00 0.4085274E+01 0.3120217E-01 0.1811689E+00 -0.2278942E+00 -0.4672528E-01
46 -2.890774 -0.590352 1.637231 0.1526293E+00 0.5915948E+00 0.1241472E+01 0.5077523E+01 0.1520733E+00 0.2237590E+00 -0.2996192E+00 -0.7586027E-01
47 -3.189152 -0.146105 3.005630 0.2536110E+00 0.9228318E+00 0.3514185E+01 0.7587594E+01 0.1990384E-02 0.4455583E+00 -0.6604087E+00 -0.2148504E+00
48 -1.658474 0.458059 1.636801 0.4410676E-01 0.1712911E+00 0.7390796E-01 0.2215067E+01 0.2221830E-01 0.4435774E-01 -0.4589270E-01 -0.1534959E-02
50 -2.012394 -0.949668 0.080574 0.8447400E-02 0.3595366E-01 0.2370922E-02 0.6715450E+00 0.1925818E+00 0.6998297E-02 -0.5008180E-02 0.1990117E-02
52 -1.486252 1.101243 -3.923079 0.3284617E+00 -0.1768133E+01 0.6267141E+01 -0.6094053E+01 0.5755373E-02 0.1542735E+00 -0.7505802E+00 -0.5963067E+00
54 -0.413798 1.630447 1.831367 0.4168163E-01 0.1577237E+00 0.6026999E-01 0.2189227E+01 0.5842085E-01 0.4067449E-01 -0.4191805E-01 -0.1243565E-02
55 -1.565345 1.837315 0.668844 0.4040555E-01 0.1537767E+00 0.5622791E-01 0.2132018E+01 0.4885261E-01 0.3929007E-01 -0.4013596E-01 -0.8458881E-03
59 -0.725385 2.971324 2.212709 0.1010092E+00 0.4071298E+00 0.5169050E+00 0.3708078E+01 0.2331904E-01 0.1307578E+00 -0.1597332E+00 -0.2897538E-01
63 0.080814 -2.026593 -0.960281 0.7648022E-02 0.3194530E-01 0.1822568E-02 0.6404051E+00 0.2864094E+00 0.6176630E-02 -0.4366936E-02 0.1809694E-02
66 0.374816 0.359677 -0.342108 0.1814873E+00 0.5352356E+00 0.1520429E+01 0.7489947E+01 0.3489126E-02 0.2562428E+00 -0.3786768E+00 -0.1224339E+00
71 0.794169 1.767378 -2.935897 0.1112427E+00 0.4244517E+00 0.6049197E+00 0.4177380E+01 0.1546524E-01 0.1446210E+00 -0.1831290E+00 -0.3850803E-01
73 0.706692 1.709327 2.925506 0.1776151E+00 0.7497401E+00 0.1851895E+01 0.5158248E+01 0.3073054E-01 0.2860961E+00 -0.3847571E+00 -0.9866104E-01
74 1.552597 -1.691999 0.469657 0.5636972E-01 0.2133454E+00 0.1248823E+00 0.2676741E+01 0.3021098E-01 0.5935217E-01 -0.6536798E-01 -0.6015815E-02
77 2.736815 -0.471364 -1.771829 0.1567304E+00 0.6722538E+00 0.1434906E+01 0.4670197E+01 0.1619430E-01 0.2428572E+00 -0.3176510E+00 -0.7479375E-01
78 2.236148 -0.722685 3.000116 0.8845197E-01 0.3524393E+00 0.3773221E+00 0.3433270E+01 0.2244144E-01 0.1091574E+00 -0.1302049E+00 -0.2104754E-01
80 2.023680 0.583428 2.745911 0.1097550E+00 0.4554575E+00 0.6370996E+00 0.3806616E+01 0.3555059E-01 0.1481493E+00 -0.1824341E+00 -0.3428487E-01
81 -2.989493 3.465233 0.217544 0.2583512E+00 0.9385357E+00 0.3605689E+01 0.7694489E+01 0.6127143E-02 0.4573206E+00 -0.6800073E+00 -0.2226867E+00
82 -2.865842 2.125331 0.911160 0.1783848E+00 0.6896230E+00 0.1731491E+01 0.5648474E+01 0.5302171E-01 0.2772421E+00 -0.3820784E+00 -0.1048363E+00
83 -0.804220 1.838958 3.079151 0.1640749E+00 0.6329179E+00 0.1442384E+01 0.5353891E+01 0.3977565E-01 0.2466769E+00 -0.3351243E+00 -0.8844741E-01
84 0.899096 -2.860735 2.187018 0.1700228E+00 0.6631478E+00 0.1574201E+01 0.5422276E+01 0.4564589E-01 0.2603484E+00 -0.3549098E+00 -0.9456143E-01
85 0.222146 -2.976602 3.544636 0.2585170E+00 0.9365842E+00 0.3604215E+01 0.7718771E+01 0.5245316E-02 0.4573173E+00 -0.6804886E+00 -0.2231713E+00
87 0.643966 -1.592662 1.870195 0.3923666E-01 0.1496528E+00 0.5254053E-01 0.2086163E+01 0.6861994E-01 0.3795048E-01 -0.3848775E-01 -0.5372705E-03
88 2.978810 3.470338 0.092011 0.2588038E+00 0.9369540E+00 0.3607920E+01 0.7729996E+01 0.5341712E-02 0.4579361E+00 -0.6816337E+00 -0.2236976E+00
89 1.642309 1.816985 -0.421038 0.4344601E-01 0.1659377E+00 0.6715609E-01 0.2229725E+01 0.5882540E-01 0.4307276E-01 -0.4466109E-01 -0.1588334E-02
90 3.446608 0.164323 -2.964163 0.2584887E+00 0.9432834E+00 0.3620454E+01 0.7662554E+01 0.5780352E-02 0.4583789E+00 -0.6809369E+00 -0.2225580E+00
91 3.500649 0.119537 2.991766 0.2484992E+00 0.8678829E+00 0.3228634E+01 0.7798786E+01 0.5397557E-02 0.4266652E+00 -0.6363597E+00 -0.2096945E+00
92 2.943498 0.699286 1.731102 0.1623603E+00 0.6867938E+00 0.1508336E+01 0.4848268E+01 0.3140003E-01 0.2532057E+00 -0.3347129E+00 -0.8150721E-01
93 -0.387025 -0.362791 -0.395798 0.2370554E+00 0.1150576E+01 0.4090381E+01 0.5438104E+01 0.1508890E-02 0.4524690E+00 -0.6172939E+00 -0.1648250E+00
95 -0.351047 0.365623 0.370191 0.1833470E+00 0.5494243E+00 0.1581622E+01 0.7421557E+01 0.2838968E-02 0.2614700E+00 -0.3855840E+00 -0.1241139E+00
96 -2.933719 0.813787 1.826339 0.1092881E+00 0.4181665E+00 0.5827572E+00 0.4116730E+01 0.1231440E-01 0.1414227E+00 -0.1783037E+00 -0.3688106E-01
97 1.843432 0.638181 -1.545185 0.4363549E-01 0.1683103E+00 0.6865534E-01 0.2214296E+01 0.3895683E-01 0.4358041E-01 -0.4508325E-01 -0.1502841E-02
98 2.742001 1.998969 0.585544 0.1198729E+00 0.4986042E+00 0.7852054E+00 0.4027717E+01 0.3542222E-01 0.1667772E+00 -0.2089034E+00 -0.4212617E-01
99 2.112795 0.864268 -2.846476 0.1769738E+00 0.6844833E+00 0.1704809E+01 0.5616060E+01 0.5413389E-01 0.2742514E+00 -0.3773819E+00 -0.1031305E+00
100 -1.815412 2.742802 -0.442151 0.1562901E+00 0.6682619E+00 0.1419823E+01 0.4676120E+01 0.1664822E-01 0.2415800E+00 -0.3160946E+00 -0.7451454E-01
101 -1.817608 3.196501 1.123092 0.1989972E+00 0.7454586E+00 0.2147639E+01 0.6270008E+01 0.5178015E-01 0.3189944E+00 -0.4516241E+00 -0.1326298E+00
102 -0.983915 0.109054 -2.084394 0.8395978E-02 0.3587265E-01 0.2361379E-02 0.6662470E+00 0.1739832E+00 0.6974610E-02 -0.4981058E-02 0.1993552E-02
103 1.553272 -2.956418 -0.564658 0.1676876E+00 0.6671270E+00 0.1577730E+01 0.5267119E+01 0.1284584E+00 0.2575977E+00 -0.3484136E+00 -0.9081595E-01
105 1.839310 -0.458082 1.639735 0.3203736E-01 0.1246363E+00 0.3384591E-01 0.1786748E+01 0.1528013E+00 0.3005161E-01 -0.2894416E-01 0.1107455E-02
106 2.971008 2.198096 -0.739919 0.1026368E+00 0.4121154E+00 0.5334242E+00 0.3762120E+01 0.2009871E-01 0.1332870E+00 -0.1635452E+00 -0.3025819E-01
107 0.459297 1.596700 -1.661995 0.4286586E-01 0.1631107E+00 0.6711647E-01 0.2218111E+01 0.2738654E-01 0.4226003E-01 -0.4374237E-01 -0.1482342E-02
108 0.700612 2.833649 -1.991240 0.1065363E+00 0.4259233E+00 0.5710808E+00 0.3873565E+01 0.3193682E-01 0.1397306E+00 -0.1729804E+00 -0.3324980E-01
109 2.819163 -1.985498 0.751060 0.1081114E+00 0.4279871E+00 0.5904270E+00 0.3950343E+01 0.1818209E-01 0.1417768E+00 -0.1765569E+00 -0.3478006E-01
110 3.081053 -0.802186 1.860534 0.1645028E+00 0.6260390E+00 0.1414613E+01 0.5436262E+01 0.5325752E-01 0.2461445E+00 -0.3357793E+00 -0.8963475E-01
111 -1.978545 0.724393 2.880419 0.1145418E+00 0.4590249E+00 0.6720001E+00 0.4055552E+01 0.3443950E-01 0.1540708E+00 -0.1933853E+00 -0.3931457E-01
112 -0.434209 -1.792787 2.839897 0.1598613E+00 0.6822685E+00 0.1487526E+01 0.4755872E+01 0.2073534E-01 0.2489107E+00 -0.3272542E+00 -0.7834353E-01
113 -0.612310 1.595251 -2.959270 0.1533656E+00 0.5978653E+00 0.1261185E+01 0.5064732E+01 0.1530919E+00 0.2258120E+00 -0.3021577E+00 -0.7634570E-01
114 -0.726380 2.504702 -1.833413 0.1291555E+00 0.5491218E+00 0.9321442E+00 0.4141264E+01 0.2924536E-01 0.1862727E+00 -0.2352650E+00 -0.4899227E-01
115 0.596042 2.737744 1.996807 0.1238513E+00 0.5173905E+00 0.8481581E+00 0.4098540E+01 0.3481265E-01 0.1745878E+00 -0.2198280E+00 -0.4524019E-01
116 2.936618 -3.192137 -0.096532 0.2640877E+00 0.9828966E+00 0.3882545E+01 0.7621122E+01 0.1667746E-02 0.4759317E+00 -0.7061393E+00 -0.2302076E+00
117 1.761799 -2.950047 0.862366 0.1274711E+00 0.4946716E+00 0.8387951E+00 0.4497615E+01 0.1681793E-01 0.1751470E+00 -0.2266262E+00 -0.5147914E-01
118 3.191273 1.093157 -1.807055 0.1978955E+00 0.7388991E+00 0.2116794E+01 0.6267409E+01 0.5216096E-01 0.3161075E+00 -0.4474902E+00 -0.1313827E+00
119 -3.814052 -1.473746 1.098073 0.3285735E+00 -0.1763479E+01 0.6246588E+01 -0.6113600E+01 0.5758976E-02 0.1553038E+00 -0.7514774E+00 -0.5961736E+00
120 0.347863 -0.375137 0.362739 0.1817415E+00 0.5345255E+00 0.1521780E+01 0.7517412E+01 0.1231412E-01 0.2565146E+00 -0.3793978E+00 -0.1228832E+00
121 1.125620 -1.813221 3.258915 0.2046085E+00 0.7623172E+00 0.2267280E+01 0.6422195E+01 0.5487748E-01 0.3310424E+00 -0.4715056E+00 -0.1404631E+00
122 1.826691 3.061724 -0.821753 0.1705490E+00 0.6567014E+00 0.1564177E+01 0.5503775E+01 0.4451327E-01 0.2600476E+00 -0.3559199E+00 -0.9587226E-01
123 1.712024 2.918805 0.691186 0.1715918E+00 0.7280817E+00 0.1731296E+01 0.5014880E+01 0.2620668E-01 0.2734820E+00 -0.3649436E+00 -0.9146161E-01
124 2.485200 -1.838387 -0.673664 0.1382618E+00 0.5894879E+00 0.1100568E+01 0.4321572E+01 0.3061022E-01 0.2043944E+00 -0.2614169E+00 -0.5702245E-01
125 -0.159747 2.966364 -3.182232 0.2546857E+00 0.9216368E+00 0.3537061E+01 0.7651167E+01 0.3220957E-02 0.4474227E+00 -0.6644362E+00 -0.2170135E+00
126 0.129413 2.983369 3.473282 0.2588862E+00 0.9343554E+00 0.3603167E+01 0.7755608E+01 0.3664453E-02 0.4576632E+00 -0.6817375E+00 -0.2240743E+00
127 1.008293 -3.914678 -1.444165 0.3292591E+00 -0.1801224E+01 0.6386052E+01 -0.6006319E+01 0.4542619E-02 0.1505762E+00 -0.7514584E+00 -0.6008822E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
49 -0.008575 0.006383 2.795811 0.4015100E-02 0.1638239E-01 0.2399300E-03 0.4266416E+00 -0.1486107E+01 0.3021623E-02 -0.1947650E-02 0.1073974E-02
51 -1.791011 -0.524739 0.513130 0.6804440E-02 0.2937779E-01 0.7547539E-03 0.5731232E+00 -0.1557100E+01 0.5597844E-02 -0.3851241E-02 0.1746604E-02
53 -1.314465 0.980979 2.129918 0.2819704E-01 0.1129512E+00 0.1738649E-01 0.1593657E+01 -0.4013275E+01 0.2632544E-01 -0.2441306E-01 0.1912375E-02
56 -2.074372 1.092590 1.278344 0.2638395E-01 0.1037839E+00 0.1444146E-01 0.1552564E+01 -0.3627861E+01 0.2401111E-01 -0.2207625E-01 0.1934858E-02
58 -0.550554 1.551407 -0.556191 0.1015400E-01 0.4318300E-01 0.1514989E-02 0.7597930E+00 -0.1457505E+01 0.8564257E-02 -0.6332763E-02 0.2231494E-02
60 1.820099 1.805367 1.816682 0.1185844E-01 0.5911143E-01 0.2346581E-02 0.7188768E+00 -0.1254985E+01 0.1162248E-01 -0.8467105E-02 0.3155376E-02
61 1.762628 0.524077 0.602275 0.7730952E-02 0.3173345E-01 0.7522483E-03 0.6563732E+00 -0.1377331E+01 0.6156782E-02 -0.4380203E-02 0.1776580E-02
62 0.436063 -1.834669 -0.599044 0.6706408E-02 0.2838917E-01 0.7323693E-03 0.5789092E+00 -0.1622702E+01 0.5416310E-02 -0.3735327E-02 0.1680983E-02
64 -0.541254 -0.547255 1.622784 0.9588321E-02 0.4104960E-01 0.1324484E-02 0.7264547E+00 -0.1425577E+01 0.8084128E-02 -0.5905856E-02 0.2178272E-02
65 -1.016624 2.194634 1.427264 0.2244384E-01 0.7983054E-01 0.7725759E-02 0.1541485E+01 -0.2476251E+01 0.1843249E-01 -0.1690734E-01 0.1525145E-02
67 0.599942 0.509429 1.757662 0.7921760E-02 0.3265039E-01 0.7988633E-03 0.6643968E+00 -0.1380347E+01 0.6345599E-02 -0.4528600E-02 0.1816998E-02
69 1.059383 1.265699 -2.067511 0.2687220E-01 0.1048144E+00 0.1430817E-01 0.1585006E+01 -0.3096519E+01 0.2439122E-01 -0.2257883E-01 0.1812390E-02
70 0.558561 1.747140 0.582985 0.8340652E-02 0.3477051E-01 0.8878672E-03 0.6798328E+00 -0.1360636E+01 0.6780007E-02 -0.4867387E-02 0.1912620E-02
72 0.938767 2.094190 -1.360342 0.2812471E-01 0.1102575E+00 0.1566179E-01 0.1625618E+01 -0.2968582E+01 0.2584444E-01 -0.2412450E-01 0.1719935E-02
75 1.548583 -0.552445 -0.538888 0.1080828E-01 0.4695698E-01 0.1743645E-02 0.7753671E+00 -0.1430327E+01 0.9343200E-02 -0.6947156E-02 0.2396044E-02
76 1.496893 -0.971866 2.193643 0.1945584E-01 0.6823905E-01 0.5100031E-02 0.1421227E+01 -0.2042409E+01 0.1541414E-01 -0.1376852E-01 0.1645623E-02
79 2.207387 1.414884 -1.009698 0.2336923E-01 0.8343297E-01 0.8420711E-02 0.1577670E+01 -0.2452235E+01 0.1939007E-01 -0.1792189E-01 0.1468176E-02
86 1.029318 -2.060126 1.407991 0.2875957E-01 0.1149120E+00 0.1828653E-01 0.1618895E+01 -0.4670184E+01 0.2690326E-01 -0.2507853E-01 0.1824732E-02
94 -0.547948 0.568568 -1.833334 0.6573537E-02 0.2708707E-01 0.6088420E-03 0.5868354E+00 -0.1477005E+01 0.5176831E-02 -0.3581894E-02 0.1594937E-02
104 2.117396 -0.904791 1.380555 0.2671663E-01 0.1050165E+00 0.1384712E-01 0.1566722E+01 -0.2795976E+01 0.2435823E-01 -0.2246234E-01 0.1895890E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
57 0.021516 0.002637 2.548528 0.3973481E-02 0.1625720E-01 0.1636327E-03 0.4225254E+00 -0.5173555E+00 0.2995744E-02 -0.1927190E-02 0.1068555E-02
68 1.159545 1.097843 1.152303 0.4405981E-02 0.1804279E-01 0.1153941E-03 0.4522519E+00 -0.1490890E+00 0.3347127E-02 -0.2183557E-02 0.1163571E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 87 1 13 2.482992 2.484199 29
2 112 1 24 1.881523 1.881723 23
3 121 1 33 1.802124 1.802466 23
4 84 1 39 1.872181 1.872664 23
5 85 1 41 1.715567 1.715580 22
6 116 2 5 1.707256 1.707293 21
7 107 3 15 2.435982 2.437224 27
8 113 3 23 1.894867 1.895893 23
9 114 3 25 1.941959 1.942272 23
10 125 3 26 1.693578 1.693602 20
11 71 3 34 2.020071 2.021170 24
12 108 3 40 2.039042 2.040011 25
13 54 4 16 2.459678 2.460710 29
14 126 4 21 1.715650 1.715654 21
15 73 4 22 1.843799 1.844296 23
16 115 4 27 1.986951 1.987244 23
17 83 4 35 1.889643 1.890186 23
18 59 4 38 2.074809 2.075819 26
19 74 5 13 2.335791 2.337152 27
20 124 5 18 1.938885 1.939117 23
21 103 5 28 1.879948 1.881228 26
22 109 5 29 2.055700 2.056489 27
23 117 5 39 1.987186 1.988137 23
24 88 6 8 1.715732 1.715741 26
25 89 6 15 2.440733 2.441802 28
26 98 6 20 2.000452 2.000777 27
27 123 6 27 1.856346 1.856804 22
28 106 6 31 2.068865 2.069873 25
29 122 6 40 1.874652 1.875210 23
30 81 7 9 1.715799 1.715812 21
31 55 7 16 2.472744 2.473947 29
32 100 7 25 1.890184 1.890373 23
33 82 7 32 1.854286 1.854764 22
34 101 7 38 1.812482 1.812845 26
35 48 10 16 2.419657 2.420969 29
36 46 10 17 1.897601 1.898538 23
37 45 10 24 1.950239 1.950557 23
38 96 10 32 2.026777 2.027857 24
39 111 10 35 2.008914 2.009923 23
40 47 10 37 1.695052 1.695073 23
41 105 11 13 2.556896 2.557713 29
42 91 11 19 1.704290 1.704301 21
43 92 11 20 1.852906 1.853494 23
44 80 11 22 2.012432 2.012972 25
45 110 11 29 1.863661 1.864410 23
46 78 11 33 2.106656 2.107918 25
47 97 12 15 2.438523 2.439763 27
48 77 12 18 1.888982 1.889175 27
49 90 12 30 1.715566 1.715571 20
50 118 12 31 1.815004 1.815378 23
51 99 12 34 1.857329 1.857821 22
52 120 13 36 1.605621 1.605653 21
53 50 14 17 2.953975 2.960076 33
54 102 14 23 2.948329 2.953871 33
55 63 14 28 3.012342 3.020603 33
56 93 14 36 1.482799 1.482798 18
57 66 15 36 1.605886 1.605998 21
58 95 16 36 1.601416 1.601501 21
59 119 17 43 0.983998 0.984297 20
60 52 23 42 0.983947 0.984240 21
61 127 28 44 0.981194 0.981452 19

Timing

Factor
Cpu 36440.65
System 427.39
Elapsed 37666.27


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