GENERAL INFO

Title: /PW P01W11O39-2H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115464
Program: ADF 2019
Author: Buils, Jordi
Formula: H2O39PW11
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 0.32
System 0.03
Elapsed 0.40

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.54
System 0.03
Elapsed 0.60

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.41
System 0.02
Elapsed 0.47

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.18
System 0.04
Elapsed 1.27

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -396.7540 eV
Kinetic Energy 404.7761 eV
Coulomb (Steric+OrbInt) Energy -38.0231 eV
XC Energy -400.4408 eV
Solvation -29.4846 eV
Total Bonding Energy -459.9263 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000063501
Orthogonalized Fragments: 0.00053420077598
SCF: 0.00037042524775

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
2.71747423 -1.10446374 0.83839769 3.05080597

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.31449527 4.37057314 -9.82909236 11.60674283 8.31568376 1.70775244

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 4.263274 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.520 41.716 221.854 313.091
Internal Energy (kcal.mol-1): 0.889 0.889 134.295 136.073
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 213.858 219.819
G (kJ.mol-1 // kcal.mol-1) -44194.9 // -10562.8

QTAIM

Geometry in the CP search

Atom x y z
W 0.073831 -2.549289 2.554181
W 0.071567 2.490944 -2.511385
W -0.108832 2.547559 2.547756
W 2.434794 -2.601610 -0.003613
W 2.546443 2.546761 -0.075875
W -2.576985 2.487133 0.079164
W -2.597001 -2.519869 -0.094604
W -2.508752 -0.251269 -2.671151
W -2.544435 0.111434 2.588768
W 2.543682 -0.137206 2.529995
W 2.603090 0.085989 -2.556711
P -0.081908 -0.036584 -0.023879
O 0.832510 -0.938609 0.872408
O -1.020861 -0.898791 -0.893551
O 0.846105 0.861690 -0.908414
O -0.916666 0.899441 0.925000
O -3.034517 -1.132608 1.202934
O 3.056835 -1.160792 -1.151066
O -3.013938 1.168278 -1.099197
O 3.023047 1.180392 1.186348
O 1.343914 -1.232045 -3.121840
O 1.151376 1.159888 2.991257
O -1.175898 1.149846 -3.005469
O -1.179457 -1.143437 3.073968
O -1.143966 3.037008 -1.137744
O -1.230746 -2.992183 1.248774
O 1.169518 3.040132 1.168448
O 1.160776 -3.057754 -1.196135
O 3.326236 -1.494029 1.501454
O -3.434906 -1.544194 -1.504418
O 3.395848 1.491259 -1.448971
O -3.395959 1.524607 1.572237
O 1.453888 -1.479993 3.410245
O 1.518470 1.457742 -3.366563
O -1.491725 1.509852 3.435203
O -1.759240 -1.453938 -3.697983
O -1.540755 -3.597941 -1.279444
O -1.481479 3.376589 1.516686
O 1.462250 -3.390176 1.520214
O 1.508213 3.350094 -1.495279
O -0.208858 -3.745500 3.776642
O 3.867531 -0.110129 -3.727143
O -0.194385 3.694242 -3.730879
O 0.210555 3.748557 3.757788
O 3.681629 -3.796905 -0.222412
O 3.746343 3.762467 0.211332
O -3.770132 3.721500 -0.199421
O -3.858217 -3.657598 0.248109
O -3.854217 0.291916 -3.645706
O -3.747921 -0.182036 3.801128
O 3.741368 0.159566 3.748579
H 1.093075 -1.938907 -2.448649
H -0.564265 -3.366505 -1.290644

Total CPs

Type CP Number
3,-3 53
3,+1 39
3,-1 77
3,+3 13

CP type: (3,-3) Atom

CP # x y z rho
1 0.073831 -2.549289 2.554181 0.4361414E+07
2 0.071567 2.490944 -2.511385 0.4361414E+07
3 -0.108832 2.547559 2.547756 0.4361414E+07
4 2.434794 -2.601610 -0.003613 0.4361415E+07
5 2.546443 2.546761 -0.075875 0.4361414E+07
6 -2.576985 2.487133 0.079164 0.4361414E+07
7 -2.597001 -2.519869 -0.094604 0.4361415E+07
8 -2.508752 -0.251269 -2.671151 0.4361415E+07
9 -2.544435 0.111434 2.588768 0.4361414E+07
10 2.543682 -0.137206 2.529995 0.4361415E+07
11 2.603090 0.085989 -2.556711 0.4361415E+07
12 -0.081908 -0.036584 -0.023879 0.2439526E+04
13 0.832510 -0.938609 0.872408 0.3187816E+03
14 -1.020861 -0.898791 -0.893551 0.3187859E+03
15 0.846105 0.861690 -0.908414 0.3187795E+03
16 -0.916666 0.899441 0.925000 0.3187700E+03
17 -3.034517 -1.132608 1.202934 0.3188697E+03
18 3.056835 -1.160792 -1.151066 0.3188500E+03
19 -3.013938 1.168278 -1.099197 0.3190080E+03
20 3.023047 1.180392 1.186348 0.3188628E+03
21 1.343914 -1.232045 -3.121840 0.3187377E+03
22 1.151376 1.159888 2.991257 0.3188732E+03
23 -1.175898 1.149846 -3.005469 0.3188391E+03
24 -1.179457 -1.143437 3.073968 0.3188723E+03
25 -1.143966 3.037008 -1.137744 0.3188622E+03
26 -1.230746 -2.992183 1.248774 0.3188731E+03
27 1.169518 3.040132 1.168448 0.3188676E+03
28 1.160776 -3.057754 -1.196135 0.3191330E+03
29 3.326236 -1.494029 1.501454 0.3189892E+03
30 -3.434906 -1.544194 -1.504418 0.3189215E+03
31 3.395848 1.491259 -1.448971 0.3189510E+03
32 -3.395959 1.524607 1.572237 0.3189448E+03
33 1.453888 -1.479993 3.410245 0.3189428E+03
34 1.518470 1.457742 -3.366563 0.3189459E+03
35 -1.491725 1.509852 3.435203 0.3189476E+03
36 -1.759240 -1.453938 -3.697983 0.3193095E+03
37 -1.540755 -3.597941 -1.279444 0.3187345E+03
38 -1.481479 3.376589 1.516686 0.3189670E+03
39 1.462250 -3.390176 1.520214 0.3189351E+03
40 1.508213 3.350094 -1.495279 0.3189505E+03
41 -0.208858 -3.745500 3.776642 0.3193418E+03
42 3.867531 -0.110129 -3.727143 0.3193324E+03
43 -0.194385 3.694242 -3.730879 0.3193445E+03
44 0.210555 3.748557 3.757788 0.3193353E+03
45 3.681629 -3.796905 -0.222412 0.3193062E+03
46 3.746343 3.762467 0.211332 0.3193463E+03
47 -3.770132 3.721500 -0.199421 0.3193154E+03
48 -3.858217 -3.657598 0.248109 0.3193461E+03
49 -3.854217 0.291916 -3.645706 0.3192798E+03
50 -3.747921 -0.182036 3.801128 0.3193429E+03
51 3.741368 0.159566 3.748579 0.3193351E+03
52 1.093075 -1.938907 -2.448649 0.4276352E+00
53 -0.564265 -3.366505 -1.290644 0.4317513E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -1.720512 0.540694 -0.496235 0.9773952E-02 0.4118610E-01 0.1402243E-02 0.7475603E+00 -0.1487646E+01 0.8147228E-02 -0.5997932E-02 0.2149296E-02
58 2.090318 1.139353 -1.186138 0.2279826E-01 0.9011304E-01 0.1149560E-01 0.1401722E+01 -0.6213714E+01 0.2028190E-01 -0.1803553E-01 0.2246362E-02
60 0.091086 2.948643 -0.062997 0.5381443E-02 0.2200419E-01 0.6203615E-03 0.5175340E+00 -0.2016652E+02 0.4141862E-02 -0.2782676E-02 0.1359186E-02
61 1.860450 -1.786930 -1.757286 0.1430559E-01 0.6819396E-01 0.3475217E-02 0.8518773E+00 -0.1375969E+01 0.1378620E-01 -0.1052390E-01 0.3262293E-02
62 0.014775 -2.945950 0.084358 0.4510166E-02 0.1846756E-01 0.3486596E-03 0.4594002E+00 -0.1985776E+01 0.3431426E-02 -0.2245963E-02 0.1185463E-02
64 -2.910388 -0.214207 -0.195160 0.5309616E-02 0.2193936E-01 0.4533557E-03 0.5075681E+00 -0.1669013E+01 0.4120549E-02 -0.2756257E-02 0.1364292E-02
66 1.204872 -1.126261 2.104606 0.2396239E-01 0.9341528E-01 0.1198347E-01 0.1469193E+01 -0.4388601E+01 0.2128776E-01 -0.1922170E-01 0.2066061E-02
70 2.956410 -0.039950 0.063967 0.4994328E-02 0.2040076E-01 0.5251973E-03 0.4929036E+00 -0.9409660E+01 0.3819110E-02 -0.2538030E-02 0.1281080E-02
73 1.282164 2.071268 -1.053529 0.2459697E-01 0.9591843E-01 0.1251691E-01 0.1494561E+01 -0.4087807E+01 0.2195957E-01 -0.1993953E-01 0.2020037E-02
75 2.021749 1.977419 -1.995860 0.1260766E-01 0.6000536E-01 0.2185807E-02 0.7842971E+00 -0.1175134E+01 0.1196181E-01 -0.8922283E-02 0.3039529E-02
76 -2.134380 1.197680 1.214624 0.2546638E-01 0.1007951E+00 0.1436631E-01 0.1507021E+01 -0.5523209E+01 0.2312835E-01 -0.2105794E-01 0.2070412E-02
78 -1.793211 -1.723703 1.816574 0.1263445E-01 0.6372635E-01 0.2707033E-02 0.7411189E+00 -0.1251342E+01 0.1258893E-01 -0.9246263E-02 0.3342663E-02
82 -1.729046 -0.508617 0.583119 0.9374774E-02 0.3943934E-01 0.1252443E-02 0.7282574E+00 -0.1455961E+01 0.7769972E-02 -0.5680110E-02 0.2089862E-02
84 -0.609458 0.506586 -1.675651 0.9040549E-02 0.3847584E-01 0.1185527E-02 0.7026672E+00 -0.1449685E+01 0.7539128E-02 -0.5459296E-02 0.2079832E-02
85 -1.757335 1.738068 -1.733617 0.1181975E-01 0.5787378E-01 0.2285942E-02 0.7302615E+00 -0.1286680E+01 0.1140659E-01 -0.8344731E-02 0.3061857E-02
86 -0.575618 1.672633 -0.517800 0.8876929E-02 0.3680729E-01 0.1053255E-02 0.7124984E+00 -0.1416236E+01 0.7227262E-02 -0.5252702E-02 0.1974560E-02
88 -1.274775 2.110701 1.117390 0.2599586E-01 0.1039698E+00 0.1512649E-01 0.1511982E+01 -0.5060443E+01 0.2387831E-01 -0.2176418E-01 0.2114131E-02
90 -2.002111 2.008130 2.038589 0.1271588E-01 0.5990729E-01 0.2134651E-02 0.7968515E+00 -0.1162192E+01 0.1197360E-01 -0.8970375E-02 0.3003223E-02
92 1.666291 -0.560843 -0.552839 0.8064210E-02 0.3332417E-01 0.8547054E-03 0.6705898E+00 -0.1405892E+01 0.6485147E-02 -0.4639251E-02 0.1845895E-02
93 -0.119906 2.954293 0.146773 0.5354735E-02 0.2207863E-01 0.5700573E-03 0.5115298E+00 -0.3375212E+01 0.4150350E-02 -0.2781042E-02 0.1369308E-02
96 -0.569710 -0.549242 1.706905 0.8533423E-02 0.3552632E-01 0.9757599E-03 0.6911969E+00 -0.1410462E+01 0.6944207E-02 -0.5006833E-02 0.1937373E-02
100 -0.211322 -0.407347 -3.033759 0.3282690E-02 0.1287824E-01 0.1500287E-03 0.3879776E+00 -0.1592226E+01 0.2354559E-02 -0.1489558E-02 0.8650002E-03
106 1.961187 -2.015197 2.011517 0.1253935E-01 0.5906650E-01 0.2124742E-02 0.7895815E+00 -0.1185089E+01 0.1178766E-01 -0.8808693E-02 0.2978966E-02
108 0.301776 -1.484225 -1.684676 0.5581971E-02 0.2252681E-01 0.5600581E-03 0.5373114E+00 -0.2318451E+01 0.4258798E-02 -0.2885893E-02 0.1372904E-02
111 1.208362 -2.142807 1.082483 0.2569659E-01 0.1029304E+00 0.1491668E-01 0.1498059E+01 -0.5432907E+01 0.2357989E-01 -0.2142718E-01 0.2152710E-02
112 0.370900 -1.756115 -0.681948 0.7333828E-02 0.3006875E-01 0.8781479E-03 0.6344279E+00 -0.1769426E+01 0.5806311E-02 -0.4095434E-02 0.1710877E-02
113 2.055351 -1.321267 1.047347 0.2432660E-01 0.9593536E-01 0.1263600E-01 0.1467023E+01 -0.4357547E+01 0.2185337E-01 -0.1972290E-01 0.2130473E-02
116 0.521452 1.691782 0.528079 0.7976931E-02 0.3306986E-01 0.8415420E-03 0.6636013E+00 -0.1406510E+01 0.6426027E-02 -0.4584588E-02 0.1841438E-02
118 1.754892 1.771268 1.754077 0.1249541E-01 0.6287619E-01 0.2632763E-02 0.7374133E+00 -0.1247981E+01 0.1241127E-01 -0.9103495E-02 0.3307777E-02
119 1.663404 0.516501 0.547530 0.7600679E-02 0.3109676E-01 0.7493360E-03 0.6511065E+00 -0.1413306E+01 0.6026430E-02 -0.4278671E-02 0.1747759E-02
121 -0.232813 -2.245374 -1.068603 0.7421081E-02 0.2997713E-01 0.9166425E-03 0.6490354E+00 -0.1871565E+01 0.5806864E-02 -0.4119446E-02 0.1687418E-02
126 0.440499 -0.792761 -1.775234 0.5451825E-02 0.2260829E-01 0.4982142E-03 0.5147328E+00 -0.1790580E+01 0.4252933E-02 -0.2853793E-02 0.1399140E-02
127 -0.319710 -1.103955 -2.568804 0.3600394E-02 0.1434444E-01 0.1457476E-03 0.4062995E+00 -0.1304298E+01 0.2633579E-02 -0.1681048E-02 0.9525309E-03
131 -1.190399 1.188999 2.150124 0.2507007E-01 0.9918842E-01 0.1374132E-01 0.1491917E+01 -0.5001225E+01 0.2269727E-01 -0.2059744E-01 0.2099831E-02
133 0.521453 0.489293 1.677807 0.8496659E-02 0.3570019E-01 0.9916549E-03 0.6828986E+00 -0.1418244E+01 0.6965850E-02 -0.5006651E-02 0.1959199E-02
136 0.077911 -0.087799 2.946930 0.5304598E-02 0.2177138E-01 0.5763972E-03 0.5106792E+00 -0.4999627E+01 0.4091820E-02 -0.2740797E-02 0.1351023E-02
141 -0.643719 -1.680939 0.548081 0.8851707E-02 0.3672057E-01 0.1072727E-02 0.7108022E+00 -0.1442382E+01 0.7207639E-02 -0.5235136E-02 0.1972503E-02
143 -2.192928 -1.127325 -1.287610 0.2746180E-01 0.1130343E+00 0.1779457E-01 0.1523882E+01 -0.4849926E+01 0.2601617E-01 -0.2377377E-01 0.2242404E-02
149 1.303982 1.013415 -2.099326 0.2513915E-01 0.9954524E-01 0.1367630E-01 0.1493403E+01 -0.4559548E+01 0.2278509E-01 -0.2068386E-01 0.2101223E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -3.279216 -3.135324 0.089955 0.2467271E+00 0.9076474E+00 0.3304889E+01 0.7368698E+01 0.2051282E-02 0.4299487E+00 -0.6329856E+00 -0.2030369E+00
56 -3.023799 -1.989630 -0.848854 0.1552178E+00 0.6169888E+00 0.1305919E+01 0.5006933E+01 0.6161939E-01 0.2315490E+00 -0.3088508E+00 -0.7730183E-01
57 -1.771759 -1.670267 -0.477923 0.4635193E-01 0.1838679E+00 0.8425691E-01 0.2241577E+01 0.1949032E-01 0.4781774E-01 -0.4966850E-01 -0.1850760E-02
59 -1.985079 2.940305 0.839166 0.1193796E+00 0.4784487E+00 0.7368120E+00 0.4168642E+01 0.1116464E-01 0.1628449E+00 -0.2060775E+00 -0.4323267E-01
63 0.012863 -3.260313 -1.251808 0.3793685E-01 0.1119670E+00 0.6208996E-01 0.2636080E+01 0.2769196E-02 0.3095925E-01 -0.3392675E-01 -0.2967499E-02
67 0.812914 -2.978862 1.991776 0.1491359E+00 0.5931085E+00 0.1193601E+01 0.4872849E+01 0.4634215E-01 0.2192734E+00 -0.2902697E+00 -0.7099629E-01
68 0.441942 -1.709322 1.678662 0.4141511E-01 0.1634952E+00 0.6342690E-01 0.2089487E+01 0.1367901E-01 0.4148340E-01 -0.4209301E-01 -0.6096103E-03
69 3.108872 -3.248590 -0.121873 0.2417571E+00 0.8789366E+00 0.3133584E+01 0.7355651E+01 0.1110668E-01 0.4158707E+00 -0.6120073E+00 -0.1961366E+00
71 2.750861 -1.830952 -0.613503 0.1387039E+00 0.5744602E+00 0.1066004E+01 0.4458283E+01 0.1197425E-01 0.2024561E+00 -0.2612972E+00 -0.5884107E-01
72 2.888422 -2.005798 0.789949 0.1038291E+00 0.4168639E+00 0.5416146E+00 0.3791555E+01 0.5123877E-02 0.1353341E+00 -0.1664522E+00 -0.3111811E-01
74 2.981197 1.973189 -0.806366 0.1473085E+00 0.5888819E+00 0.1171778E+01 0.4808002E+01 0.2742074E-01 0.2161197E+00 -0.2850189E+00 -0.6889924E-01
77 -2.983224 -0.933230 -2.039045 0.1320908E+00 0.5139322E+00 0.9108888E+00 0.4593687E+01 0.2355197E-01 0.1840238E+00 -0.2395646E+00 -0.5554080E-01
79 -0.503048 1.688715 1.701174 0.4115921E-01 0.1636167E+00 0.6290509E-01 0.2066477E+01 0.2857121E-01 0.4135738E-01 -0.4181058E-01 -0.4531985E-03
80 0.249131 -1.163824 -1.870400 0.5757362E-02 0.2338003E-01 0.7987791E-03 0.5450972E+00 0.8305501E+00 0.4427688E-02 -0.3010368E-02 0.1417320E-02
81 -3.236425 0.042106 -3.197577 0.2374206E+00 0.8706889E+00 0.3037634E+01 0.7204671E+01 0.2133965E-01 0.4064910E+00 -0.5953097E+00 -0.1888187E+00
83 -3.195664 -0.046824 3.244761 0.2466821E+00 0.8945394E+00 0.3266180E+01 0.7474400E+01 0.9111264E-03 0.4276793E+00 -0.6317237E+00 -0.2040444E+00
87 -1.712338 1.660471 0.493851 0.4177679E-01 0.1641984E+00 0.6433975E-01 0.2110908E+01 0.2030470E-01 0.4180838E-01 -0.4256717E-01 -0.7587909E-03
91 -1.810920 2.764598 -0.565687 0.1335055E+00 0.5545681E+00 0.9837789E+00 0.4333349E+01 0.1051476E-01 0.1925587E+00 -0.2464754E+00 -0.5391671E-01
94 -0.840763 2.972413 1.986478 0.1568750E+00 0.6197165E+00 0.1324575E+01 0.5073916E+01 0.4236298E-01 0.2343023E+00 -0.3136755E+00 -0.7937317E-01
97 -0.594246 1.770441 -2.759342 0.1549044E+00 0.6654336E+00 0.1395471E+01 0.4626806E+01 0.2009160E-01 0.2391903E+00 -0.3120222E+00 -0.7283189E-01
99 -0.843959 1.984337 3.002092 0.1421709E+00 0.5653931E+00 0.1078662E+01 0.4720057E+01 0.3330752E-01 0.2054275E+00 -0.2695067E+00 -0.6407922E-01
101 -0.578489 2.764042 -1.775301 0.1498914E+00 0.6238149E+00 0.1259829E+01 0.4672170E+01 0.1261016E-01 0.2254095E+00 -0.2948653E+00 -0.6945581E-01
102 1.661823 1.673305 -0.485715 0.3421289E-01 0.1310377E+00 0.3842530E-01 0.1896122E+01 0.1885933E-01 0.3219228E-01 -0.3162511E-01 0.5671614E-03
103 0.063430 3.197291 3.202442 0.2458781E+00 0.8922597E+00 0.3244980E+01 0.7452837E+01 0.4450576E-02 0.4257877E+00 -0.6285105E+00 -0.2027228E+00
104 -0.071536 3.141896 -3.171137 0.2463654E+00 0.8998202E+00 0.3274209E+01 0.7414641E+01 0.1464513E-02 0.4279635E+00 -0.6309720E+00 -0.2030085E+00
105 0.570960 2.793352 1.810257 0.1383451E+00 0.5807839E+00 0.1074432E+01 0.4390747E+01 0.1060131E-01 0.2030505E+00 -0.2609049E+00 -0.5785448E-01
107 1.139372 -2.297966 -2.025637 0.4739366E-01 0.1267917E+00 0.9323441E-01 0.3373310E+01 0.1487873E-01 0.3895309E-01 -0.4620826E-01 -0.7255176E-02
109 0.095282 -1.955933 -1.016379 0.7960633E-02 0.3128382E-01 0.1592236E-02 0.6991002E+00 0.5625369E+00 0.6125241E-02 -0.4429528E-02 0.1695713E-02
115 0.807543 -1.968928 2.990975 0.1415719E+00 0.5674128E+00 0.1074840E+01 0.4670274E+01 0.3291823E-01 0.2049844E+00 -0.2681155E+00 -0.6313116E-01
117 1.808935 2.792605 0.588112 0.1469141E+00 0.6204766E+00 0.1226582E+01 0.4542834E+01 0.1225758E-01 0.2208595E+00 -0.2865999E+00 -0.6574038E-01
120 1.982252 2.956327 -0.830379 0.1459007E+00 0.5810258E+00 0.1142097E+01 0.4795644E+01 0.3263802E-01 0.2129373E+00 -0.2806182E+00 -0.6768089E-01
122 3.196063 3.204916 0.079215 0.2475844E+00 0.8877293E+00 0.3264475E+01 0.7577714E+01 0.1041013E-02 0.4282448E+00 -0.6345573E+00 -0.2063125E+00
124 -2.010071 -3.076490 -0.715220 0.1545176E+00 0.5814091E+00 0.1249412E+01 0.5273445E+01 0.1175483E+00 0.2246527E+00 -0.3039532E+00 -0.7930045E-01
125 -1.867356 -2.753790 0.617392 0.1286646E+00 0.5380491E+00 0.9149985E+00 0.4199748E+01 0.2153008E-01 0.1838278E+00 -0.2331433E+00 -0.4931552E-01
129 -1.798655 0.491773 -2.832099 0.1311692E+00 0.5490091E+00 0.9624134E+00 0.4250306E+01 0.1497300E-01 0.1887289E+00 -0.2402055E+00 -0.5147660E-01
130 -1.698440 0.495436 1.721063 0.4086825E-01 0.1601796E+00 0.6073007E-01 0.2086008E+01 0.1216080E-01 0.4061894E-01 -0.4119297E-01 -0.5740331E-03
134 0.292104 0.327595 -0.382011 0.1990048E+00 0.6830539E+00 0.2161390E+01 0.6843279E+01 0.3349695E-02 0.3086060E+00 -0.4464485E+00 -0.1378425E+00
137 1.149749 -1.779739 -2.597594 0.3057249E+00 -0.1527025E+01 0.5175974E+01 -0.6261116E+01 0.3219350E-02 0.1438658E+00 -0.6694879E+00 -0.5256220E+00
138 -0.212956 -1.312147 -3.366779 0.5500185E-02 0.2157350E-01 0.8584762E-03 0.5474210E+00 0.7498604E-01 0.4087657E-02 -0.2781940E-02 0.1305717E-02
140 1.601745 -1.734610 0.426561 0.3952603E-01 0.1541543E+00 0.5623108E-01 0.2050200E+01 0.8648329E-02 0.3886101E-01 -0.3918345E-01 -0.3224409E-03
142 -2.102230 -0.901010 -3.224183 0.2355362E+00 0.9048188E+00 0.3085472E+01 0.6841442E+01 0.1895757E-01 0.4087308E+00 -0.5912570E+00 -0.1825261E+00
144 -1.730766 -0.556055 -1.741968 0.4466929E-01 0.1783206E+00 0.7917363E-01 0.2173168E+01 0.1341561E-01 0.4586680E-01 -0.4715344E-01 -0.1286644E-02
145 -1.813224 -0.558664 2.829746 0.1484044E+00 0.6258036E+00 0.1250308E+01 0.4580570E+01 0.1446981E-01 0.2237397E+00 -0.2910284E+00 -0.6728875E-01
146 -0.418344 0.341534 0.360093 0.1958221E+00 0.6571502E+00 0.2038803E+01 0.6924442E+01 0.3007749E-02 0.2991250E+00 -0.4339624E+00 -0.1348374E+00
147 0.562229 1.804106 2.767260 0.1450627E+00 0.6103799E+00 0.1186345E+01 0.4521398E+01 0.1125883E-01 0.2167204E+00 -0.2808459E+00 -0.6412545E-01
148 0.446790 1.640980 -1.674244 0.4513551E-01 0.1786889E+00 0.7842488E-01 0.2206545E+01 0.1110572E-01 0.4621003E-01 -0.4774784E-01 -0.1537807E-02
150 0.839457 1.931510 -2.946481 0.1321000E+00 0.5248092E+00 0.9150151E+00 0.4499007E+01 0.2991545E-01 0.1858482E+00 -0.2404941E+00 -0.5464591E-01
151 1.951947 -0.849795 2.981189 0.1431349E+00 0.5683344E+00 0.1094324E+01 0.4748815E+01 0.2798342E-01 0.2071772E+00 -0.2722708E+00 -0.6509359E-01
152 1.931914 -0.625061 -2.829224 0.1579757E+00 0.6041565E+00 0.1326875E+01 0.5265594E+01 0.1129329E+00 0.2332445E+00 -0.3154500E+00 -0.8220542E-01
154 1.654620 -0.530139 1.668243 0.3575867E-01 0.1387530E+00 0.4335124E-01 0.1927553E+01 0.4086900E-01 0.3426940E-01 -0.3385056E-01 0.4188419E-03
155 2.826166 -0.580162 -1.805721 0.1429181E+00 0.5907091E+00 0.1132407E+01 0.4557411E+01 0.1528796E-01 0.2106225E+00 -0.2735678E+00 -0.6294524E-01
156 2.945574 -0.862593 1.969392 0.1702302E+00 0.6727535E+00 0.1581688E+01 0.5355726E+01 0.4947070E-01 0.2622540E+00 -0.3563197E+00 -0.9406567E-01
157 1.690798 0.468304 -1.701806 0.3433213E-01 0.1323287E+00 0.3903673E-01 0.1888544E+01 0.3353016E-01 0.3246763E-01 -0.3185310E-01 0.6145364E-03
159 3.287444 -0.020176 -3.190398 0.2462952E+00 0.8827924E+00 0.3224605E+01 0.7554073E+01 0.2377408E-02 0.4249937E+00 -0.6292892E+00 -0.2042956E+00
160 3.191897 0.022896 3.189539 0.2461789E+00 0.8855989E+00 0.3232831E+01 0.7524208E+01 0.4871351E-02 0.4252428E+00 -0.6290858E+00 -0.2038430E+00
161 -3.222465 3.154533 -0.071137 0.2428912E+00 0.8840559E+00 0.3165168E+01 0.7370323E+01 0.8857962E-02 0.4188334E+00 -0.6166528E+00 -0.1978194E+00
162 -2.797118 1.774565 -0.553930 0.1913005E+00 0.7851478E+00 0.2097233E+01 0.5574278E+01 0.2010075E-01 0.3132176E+00 -0.4301483E+00 -0.1169307E+00
163 -2.979446 0.862624 2.035409 0.1442335E+00 0.5763719E+00 0.1114338E+01 0.4742645E+01 0.4137062E-01 0.2099590E+00 -0.2758249E+00 -0.6586597E-01
164 -2.993533 1.966796 0.873634 0.1379438E+00 0.5424770E+00 0.1002310E+01 0.4678096E+01 0.2676776E-01 0.1961528E+00 -0.2566863E+00 -0.6053355E-01
165 0.286612 -0.401858 0.339149 0.1987258E+00 0.6796974E+00 0.2151143E+01 0.6861011E+01 0.1965076E-02 0.3075917E+00 -0.4452591E+00 -0.1376674E+00
166 0.834637 2.928857 -1.959929 0.1369182E+00 0.5480782E+00 0.9986115E+00 0.4573051E+01 0.3057973E-01 0.1957793E+00 -0.2545390E+00 -0.5875971E-01
167 1.910535 -3.000393 0.806998 0.1322367E+00 0.5207344E+00 0.9173536E+00 0.4542032E+01 0.2172469E-01 0.1853387E+00 -0.2404939E+00 -0.5515514E-01
168 1.744770 -2.840041 -0.641710 0.2044565E+00 0.7974715E+00 0.2308885E+01 0.6131494E+01 0.4248346E-02 0.3366491E+00 -0.4739303E+00 -0.1372812E+00
169 -2.812081 -1.779846 0.596888 0.1364856E+00 0.5739229E+00 0.1041029E+01 0.4344143E+01 0.1033527E-01 0.1995373E+00 -0.2555938E+00 -0.5605656E-01
170 -2.761904 0.493124 -1.838905 0.7762578E-01 0.3272893E+00 0.3002656E+00 0.2974117E+01 0.9765621E-02 0.9510641E-01 -0.1083905E+00 -0.1328408E-01
171 -0.623643 -2.767630 1.853613 0.1553895E+00 0.6579850E+00 0.1388210E+01 0.4703631E+01 0.2265558E-01 0.2386191E+00 -0.3127420E+00 -0.7412286E-01
172 -0.591054 -1.797231 2.814859 0.1353525E+00 0.5641813E+00 0.1015008E+01 0.4358179E+01 0.1032110E-01 0.1964803E+00 -0.2519154E+00 -0.5543502E-01
173 3.006874 0.831379 -1.956787 0.1365788E+00 0.5581022E+00 0.1011901E+01 0.4472374E+01 0.2249480E-01 0.1970188E+00 -0.2545120E+00 -0.5749323E-01
174 2.783894 1.814532 0.596643 0.1468960E+00 0.6197753E+00 0.1226378E+01 0.4547040E+01 0.9990035E-02 0.2207185E+00 -0.2864932E+00 -0.6577470E-01
175 -1.973461 0.855120 3.020433 0.1420040E+00 0.5639089E+00 0.1072465E+01 0.4723224E+01 0.3341587E-01 0.2049626E+00 -0.2689480E+00 -0.6398541E-01
176 -0.078618 -3.196481 3.215557 0.2464836E+00 0.8948044E+00 0.3262841E+01 0.7462172E+01 0.2047112E-02 0.4273500E+00 -0.6309990E+00 -0.2036490E+00
177 1.798940 0.551180 2.759070 0.1338487E+00 0.5631579E+00 0.9964435E+00 0.4285552E+01 0.1133768E-01 0.1944197E+00 -0.2480500E+00 -0.5363028E-01
178 2.014286 0.815696 -2.970057 0.1481751E+00 0.5885700E+00 0.1180756E+01 0.4857808E+01 0.3454029E-01 0.2172267E+00 -0.2873108E+00 -0.7008417E-01
179 2.781894 0.564162 1.811607 0.1388257E+00 0.5846673E+00 0.1085953E+01 0.4386862E+01 0.1232196E-01 0.2043135E+00 -0.2624602E+00 -0.5814668E-01
180 -2.788311 -0.551420 1.846915 0.1453956E+00 0.6084900E+00 0.1189047E+01 0.4552801E+01 0.9945298E-02 0.2168456E+00 -0.2815686E+00 -0.6472307E-01
181 -0.467399 -0.383423 -0.375220 0.2085164E+00 0.7815920E+00 0.2566614E+01 0.6464479E+01 0.3383771E-01 0.3407897E+00 -0.4861814E+00 -0.1453917E+00
182 -0.781459 -3.415768 -1.286690 0.3115435E+00 -0.1608912E+01 0.5457228E+01 -0.6132138E+01 0.1992847E-02 0.1429343E+00 -0.6880966E+00 -0.5451623E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
65 -1.142042 -1.099463 1.159645 0.5130748E-02 0.2120031E-01 0.1622185E-03 0.4961034E+00 -0.1408598E+00 0.3971615E-02 -0.2643154E-02 0.1328461E-02
89 -1.846080 1.842570 1.873625 0.1243053E-01 0.5682013E-01 0.1282086E-02 0.8089602E+00 -0.6801573E+00 0.1138524E-01 -0.8565446E-02 0.2819793E-02
95 1.092535 1.086048 1.069606 0.4605816E-02 0.1895428E-01 0.1306308E-03 0.4635360E+00 -0.1570204E+00 0.3525130E-02 -0.2311689E-02 0.1213440E-02
98 0.001062 2.314962 0.029962 0.4469156E-02 0.1856270E-01 0.1541842E-03 0.4501404E+00 -0.3154209E+00 0.3441942E-02 -0.2243210E-02 0.1198732E-02
110 1.783409 -1.839675 1.823963 0.1215385E-01 0.5556653E-01 0.1206957E-02 0.7967523E+00 -0.6027414E+00 0.1110579E-01 -0.8319940E-02 0.2785846E-02
114 -0.108362 -2.399627 -0.072733 0.3973884E-02 0.1633160E-01 0.1199348E-03 0.4206715E+00 -0.2067909E+00 0.3008193E-02 -0.1933486E-02 0.1074707E-02
123 -1.142257 1.102932 -1.121234 0.5190518E-02 0.2142070E-01 0.1652672E-03 0.5005690E+00 -0.2551099E+00 0.4016890E-02 -0.2678604E-02 0.1338286E-02
128 -2.389732 0.014651 0.054149 0.4883748E-02 0.2043128E-01 0.2098162E-03 0.4741398E+00 -0.4144510E+00 0.3808850E-02 -0.2509880E-02 0.1298970E-02
132 -0.167039 -0.399982 -2.577071 0.3107905E-02 0.1234107E-01 0.9422271E-04 0.3695784E+00 -0.8304212E+00 0.2246886E-02 -0.1408505E-02 0.8383809E-03
135 0.000309 -0.028930 2.333360 0.4507305E-02 0.1870275E-01 0.1596797E-03 0.4531438E+00 -0.2957859E+00 0.3470251E-02 -0.2264815E-02 0.1205436E-02
139 0.945404 -1.131880 -1.244100 0.4216848E-02 0.1735697E-01 0.1347299E-03 0.4369709E+00 -0.5081209E+00 0.3208849E-02 -0.2078455E-02 0.1130394E-02
153 2.303682 -0.008089 0.021308 0.4118142E-02 0.1701950E-01 0.1274846E-03 0.4283858E+00 -0.2901918E+00 0.3140372E-02 -0.2025868E-02 0.1114504E-02
158 1.827500 1.780188 -1.798985 0.1211603E-01 0.5546352E-01 0.1161476E-02 0.7940959E+00 -0.6108367E+00 0.1107906E-01 -0.8292239E-02 0.2786820E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 68 1 13 2.449131 2.450212 27
2 172 1 24 1.953798 1.954160 23
3 171 1 26 1.897937 1.898419 24
4 115 1 33 1.944427 1.945080 28
5 67 1 39 1.924547 1.925190 24
6 176 1 41 1.733565 1.733567 20
7 165 2 13 1.566250 1.566288 21
8 181 2 14 1.543166 1.543268 21
9 134 2 15 1.565409 1.565450 22
10 146 2 16 1.572684 1.572691 22
11 148 3 15 2.413275 2.414602 27
12 97 3 23 1.897058 1.897435 23
13 101 3 25 1.913791 1.914240 23
14 150 3 34 1.972907 1.973532 23
15 166 3 40 1.958204 1.958815 23
16 104 3 43 1.733731 1.733733 20
17 79 4 16 2.449945 2.451099 27
18 147 4 22 1.926253 1.926710 25
19 105 4 27 1.944042 1.944451 24
20 99 4 35 1.943397 1.943953 23
21 94 4 38 1.906451 1.907031 25
22 103 4 44 1.734526 1.734530 23
23 140 5 13 2.469878 2.470881 31
24 71 5 18 1.944103 1.944476 25
25 168 5 28 1.803690 1.803815 22
26 72 5 29 2.070418 2.070968 25
27 167 5 39 1.972239 1.972843 23
28 69 5 45 1.741035 1.741055 23
29 102 6 15 2.534509 2.535520 29
30 174 6 20 1.920240 1.920623 23
31 117 6 27 1.920332 1.920791 28
32 74 6 31 1.928981 1.929590 24
33 120 6 40 1.933384 1.933964 23
34 122 6 46 1.732105 1.732105 20
35 87 7 16 2.448032 2.448989 27
36 162 7 19 1.821769 1.822117 22
37 91 7 25 1.958767 1.959124 25
38 164 7 32 1.956129 1.956682 23
39 59 7 38 2.014382 2.015020 26
40 161 7 47 1.739217 1.739228 21
41 57 8 14 2.398005 2.399609 27
42 169 8 17 1.949235 1.949725 25
43 125 8 26 1.973423 1.973839 23
44 56 8 30 1.908298 1.908949 23
45 124 8 37 1.918786 1.920092 23
46 55 8 48 1.732785 1.732790 20
47 144 9 14 2.406858 2.408507 27
48 170 9 19 2.177468 2.177823 25
49 129 9 23 1.962496 1.962885 23
50 77 9 30 1.972482 1.973108 25
51 142 9 36 1.750018 1.750036 24
52 81 9 49 1.747880 1.747905 25
53 130 10 16 2.457378 2.458414 29
54 180 10 17 1.925710 1.926126 23
55 145 10 24 1.916582 1.917061 25
56 163 10 32 1.937907 1.938521 23
57 175 10 35 1.944279 1.944870 23
58 83 10 50 1.733298 1.733300 21
59 154 11 13 2.513553 2.514589 29
60 179 11 20 1.941970 1.942360 23
61 177 11 22 1.957991 1.958387 23
62 156 11 29 1.873835 1.874336 25
63 151 11 33 1.940506 1.941059 23
64 160 11 51 1.734207 1.734212 23
65 157 12 15 2.530926 2.531832 29
66 155 12 18 1.932921 1.933435 25
67 152 12 21 1.908431 1.909666 23
68 173 12 31 1.957125 1.957700 23
69 178 12 34 1.927166 1.927740 23
70 159 12 42 1.734124 1.734127 21
71 80 14 21 3.266267 3.320476 37
72 109 14 28 3.084189 3.086655 33
73 138 21 36 3.163976 3.167385 35
74 137 21 52 1.007850 1.007947 19
75 107 28 52 1.680831 1.685845 23
76 63 28 53 1.755000 1.756067 24
77 182 37 53 1.003604 1.003731 20

Timing

Factor
Cpu 38187.49
System 1519.76
Elapsed 41121.63


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