GENERAL INFO

Title: /PMoW P01Mo00W09O31-3H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115231
Program: ADF 2019
Author: Buils, Jordi
Formula: H3O31PW9
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 0.02
Elapsed 0.41

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.60
System 0.02
Elapsed 0.65

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.47
System 0.01
Elapsed 0.51

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.32
System 0.05
Elapsed 1.41

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -328.8693 eV
Kinetic Energy 307.4817 eV
Coulomb (Steric+OrbInt) Energy -36.0574 eV
XC Energy -294.6067 eV
Solvation -1.8639 eV
Total Bonding Energy -353.9157 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000050947
Orthogonalized Fragments: 0.00042416862626
SCF: 0.00032592868024

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
-8.27359241 -8.19603660 -8.10915419 14.19104397

Quadrupole moment

XX YY ZZ XY XZ YZ
0.11929730 -0.46331643 -0.69515958 0.25766364 -0.70954879 -0.37696094

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.689102 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.912 40.803 198.751 288.467
Internal Energy (kcal.mol-1): 0.889 0.889 117.001 118.779
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 177.380 183.342
G (kJ.mol-1 // kcal.mol-1) -34008.1 // -8128.1

QTAIM

Geometry in the CP search

Atom x y z
W 0.390381 -2.344749 2.858153
W -0.012965 2.303628 -2.546033
W -0.010086 2.393943 2.788040
W 2.311635 -2.563165 0.022332
W 2.386468 2.772383 -0.021482
W -2.353295 2.824218 0.399908
W -2.550295 0.005979 2.347327
W 2.786589 -0.015855 2.395920
W 2.810759 0.365756 -2.344857
O 3.533812 -3.729465 -0.210717
O 3.496796 4.053963 0.223032
O -3.519264 4.030371 0.051826
O 0.931089 -0.868183 0.941863
O -0.913489 -0.917405 -0.880169
O 0.915569 0.920964 -0.855617
O -0.865548 0.920444 0.949076
O -3.227763 -1.106813 0.987048
O 2.722188 -1.203914 -1.305252
O 4.072686 0.242805 3.497976
O 3.077175 1.308071 1.128513
O 0.249442 3.506907 4.064442
O 1.320764 1.134708 3.083109
O -1.122265 0.931685 -3.206125
O -1.182017 -1.310067 2.768530
O -1.324318 2.730201 -1.176296
O -0.248016 3.519285 -3.718725
O 1.132253 3.074384 1.312559
O 0.938142 -3.243336 -1.072629
O 3.354558 -1.492445 1.388185
O 4.009810 0.008461 -3.515490
O 3.539816 1.709829 -1.374188
O -3.330166 1.555103 1.357498
O 1.735442 -1.362011 3.568096
O 1.536623 1.312404 -3.325121
O -1.479575 1.384766 3.371933
O -3.711102 -0.219339 3.576035
O -1.366780 3.549781 1.733805
O 1.332492 -3.330982 1.584882
O 1.368406 3.340651 -1.491341
O 0.045933 -3.505493 4.070402
P -0.055125 -0.058394 -0.032327
H -1.609003 1.069903 -4.046867
H -4.064808 -1.596466 1.136842
H 1.080553 -4.083814 -1.558497

Total CPs

Type CP Number
3,-3 44
3,-1 61
3,+1 22
3,+3 4

CP type: (3,-3) Atom

CP # x y z rho
1 0.390381 -2.344749 2.858153 0.4361415E+07
2 -0.012965 2.303628 -2.546033 0.4361414E+07
3 -0.010086 2.393943 2.788040 0.4361414E+07
4 2.311635 -2.563165 0.022332 0.4361414E+07
5 2.386468 2.772383 -0.021482 0.4361414E+07
6 -2.353295 2.824218 0.399908 0.4361415E+07
7 -2.550295 0.005979 2.347327 0.4361414E+07
8 2.786589 -0.015855 2.395920 0.4361414E+07
9 2.810759 0.365756 -2.344857 0.4361415E+07
10 3.533812 -3.729465 -0.210717 0.3195261E+03
11 3.496796 4.053963 0.223032 0.3194782E+03
12 -3.519264 4.030371 0.051826 0.3194757E+03
13 0.931089 -0.868183 0.941863 0.3187798E+03
14 -0.913489 -0.917405 -0.880169 0.3190941E+03
15 0.915569 0.920964 -0.855617 0.3187797E+03
16 -0.865548 0.920444 0.949076 0.3187797E+03
17 -3.227763 -1.106813 0.987048 0.3187547E+03
18 2.722188 -1.203914 -1.305252 0.3187960E+03
19 4.072686 0.242805 3.497976 0.3194779E+03
20 3.077175 1.308071 1.128513 0.3188985E+03
21 0.249442 3.506907 4.064442 0.3194780E+03
22 1.320764 1.134708 3.083109 0.3188986E+03
23 -1.122265 0.931685 -3.206125 0.3187557E+03
24 -1.182017 -1.310067 2.768530 0.3187961E+03
25 -1.324318 2.730201 -1.176296 0.3187964E+03
26 -0.248016 3.519285 -3.718725 0.3195262E+03
27 1.132253 3.074384 1.312559 0.3188987E+03
28 0.938142 -3.243336 -1.072629 0.3187546E+03
29 3.354558 -1.492445 1.388185 0.3190102E+03
30 4.009810 0.008461 -3.515490 0.3194750E+03
31 3.539816 1.709829 -1.374188 0.3190798E+03
32 -3.330166 1.555103 1.357498 0.3189959E+03
33 1.735442 -1.362011 3.568096 0.3190796E+03
34 1.536623 1.312404 -3.325121 0.3189967E+03
35 -1.479575 1.384766 3.371933 0.3190100E+03
36 -3.711102 -0.219339 3.576035 0.3195264E+03
37 -1.366780 3.549781 1.733805 0.3190795E+03
38 1.332492 -3.330982 1.584882 0.3189958E+03
39 1.368406 3.340651 -1.491341 0.3190096E+03
40 0.045933 -3.505493 4.070402 0.3194751E+03
41 -0.055125 -0.058394 -0.032327 0.2439642E+04
42 -1.609003 1.069903 -4.046867 0.4484205E+00
43 -4.064808 -1.596466 1.136842 0.4483667E+00
44 1.080553 -4.083814 -1.558497 0.4484378E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
45 -1.672275 0.453055 1.610978 0.5172928E-01 0.1948619E+00 0.1014159E+00 0.2539687E+01 0.2841174E-01 0.5309734E-01 -0.5747920E-01 -0.4381854E-02
47 -2.049139 -0.979602 0.124045 0.8127465E-02 0.3421922E-01 0.2125596E-02 0.6616093E+00 0.2313104E+00 0.6646526E-02 -0.4738247E-02 0.1908278E-02
50 -1.500001 1.042814 -3.861485 0.3293074E+00 -0.1794876E+01 0.6367557E+01 -0.6029038E+01 0.4919189E-02 0.1517446E+00 -0.7522082E+00 -0.6004635E+00
53 -0.985423 0.077605 -2.022812 0.8139946E-02 0.3428775E-01 0.2134451E-02 0.6619777E+00 0.2293861E+00 0.6660364E-02 -0.4748790E-02 0.1911574E-02
61 0.083303 -2.059072 -0.944600 0.8132942E-02 0.3424826E-01 0.2128912E-02 0.6617908E+00 0.2315569E+00 0.6652427E-02 -0.4742787E-02 0.1909639E-02
66 1.821781 0.628648 -1.572874 0.4032596E-01 0.1539505E+00 0.5606505E-01 0.2122626E+01 0.5885225E-01 0.3927421E-01 -0.4006080E-01 -0.7865949E-03
68 1.595208 -2.947364 -0.565412 0.1664449E+00 0.6621146E+00 0.1550687E+01 0.5241604E+01 0.1312447E+00 0.2549584E+00 -0.3443881E+00 -0.8942972E-01
69 1.785127 -2.945055 0.854473 0.1242000E+00 0.4805218E+00 0.7894328E+00 0.4433734E+01 0.1367413E-01 0.1688581E+00 -0.2175857E+00 -0.4872760E-01
70 1.584212 -1.679857 0.472122 0.5186524E-01 0.1954401E+00 0.1020874E+00 0.2543276E+01 0.2844659E-01 0.5328410E-01 -0.5770818E-01 -0.4424078E-02
71 2.520866 -1.833767 -0.678366 0.1365506E+00 0.5800329E+00 0.1067850E+01 0.4301797E+01 0.3303174E-01 0.2006382E+00 -0.2562681E+00 -0.5562992E-01
72 2.989154 3.467715 0.110710 0.2606669E+00 0.9322819E+00 0.3630763E+01 0.7862167E+01 0.5338583E-02 0.4607868E+00 -0.6885032E+00 -0.2277163E+00
73 2.971350 2.194203 -0.735988 0.1018106E+00 0.4103664E+00 0.5262126E+00 0.3727603E+01 0.2486588E-01 0.1321312E+00 -0.1616708E+00 -0.2953959E-01
75 -1.582586 1.830723 0.659733 0.3994168E-01 0.1522183E+00 0.5466827E-01 0.2112792E+01 0.6045462E-01 0.3876995E-01 -0.3948533E-01 -0.7153778E-03
76 -2.932941 -0.591299 1.638069 0.1664805E+00 0.6624616E+00 0.1551768E+01 0.5240723E+01 0.1312865E+00 0.2550677E+00 -0.3445200E+00 -0.8945228E-01
78 -1.816246 -0.688661 2.562088 0.1362881E+00 0.5788705E+00 0.1063312E+01 0.4296635E+01 0.3328922E-01 0.2001115E+00 -0.2555055E+00 -0.5539392E-01
80 -0.797496 1.847745 3.080260 0.1695778E+00 0.6572304E+00 0.1552244E+01 0.5447247E+01 0.4058687E-01 0.2587091E+00 -0.3531105E+00 -0.9440147E-01
81 0.812490 1.770770 -2.933844 0.1241553E+00 0.4801400E+00 0.7884796E+00 0.4434594E+01 0.1358444E-01 0.1687411E+00 -0.2174472E+00 -0.4870608E-01
82 0.441500 1.575334 -1.664839 0.5168126E-01 0.1947324E+00 0.1012234E+00 0.2537446E+01 0.2848475E-01 0.5304387E-01 -0.5740462E-01 -0.4360753E-02
84 0.705637 1.719320 2.927967 0.1718034E+00 0.7289487E+00 0.1735607E+01 0.5019217E+01 0.2511492E-01 0.2739394E+00 -0.3656417E+00 -0.9170227E-01
86 0.720025 2.831783 -1.972900 0.1166623E+00 0.4681338E+00 0.7067476E+00 0.4100099E+01 0.2094446E-01 0.1579971E+00 -0.1989607E+00 -0.4096363E-01
87 0.592323 2.742870 1.999514 0.1239849E+00 0.5194985E+00 0.8510967E+00 0.4089251E+01 0.3610479E-01 0.1750981E+00 -0.2203215E+00 -0.4522345E-01
88 0.130251 2.998055 3.480561 0.2606306E+00 0.9322055E+00 0.3629747E+01 0.7860991E+01 0.5359066E-02 0.4607034E+00 -0.6883554E+00 -0.2276520E+00
89 2.214289 -0.727148 2.990824 0.1016679E+00 0.4099062E+00 0.5247296E+00 0.3723072E+01 0.2490410E-01 0.1319056E+00 -0.1613347E+00 -0.2942908E-01
90 1.621187 1.810333 -0.436605 0.3758851E-01 0.1403118E+00 0.4587734E-01 0.2071464E+01 0.9892775E-01 0.3549576E-01 -0.3591357E-01 -0.4178045E-03
92 1.714586 2.916051 0.696076 0.1718103E+00 0.7289247E+00 0.1735605E+01 0.5019715E+01 0.2512438E-01 0.2739456E+00 -0.3656599E+00 -0.9171438E-01
93 1.835607 3.056222 -0.808873 0.1694454E+00 0.6568007E+00 0.1549736E+01 0.5443722E+01 0.4051368E-01 0.2584435E+00 -0.3526868E+00 -0.9424330E-01
94 2.975789 -3.195535 -0.102353 0.2654489E+00 0.9808963E+00 0.3904366E+01 0.7702379E+01 0.1068984E-02 0.4782842E+00 -0.7113443E+00 -0.2330601E+00
96 3.460852 0.171719 -2.980078 0.2600451E+00 0.9418687E+00 0.3647088E+01 0.7751231E+01 0.6099504E-02 0.4611716E+00 -0.6868759E+00 -0.2257044E+00
97 3.484361 0.124006 2.994116 0.2605874E+00 0.9320702E+00 0.3628392E+01 0.7859955E+01 0.5385234E-02 0.4605963E+00 -0.6881751E+00 -0.2275787E+00
98 -1.968851 0.737468 2.868728 0.1165681E+00 0.4677769E+00 0.7055484E+00 0.4097706E+01 0.2100607E-01 0.1578300E+00 -0.1987158E+00 -0.4088577E-01
100 -0.407165 -0.410691 -0.380062 0.2378040E+00 0.1163185E+01 0.4143376E+01 0.5407497E+01 0.7528750E-04 0.4559442E+00 -0.6210921E+00 -0.1651479E+00
101 -0.377228 0.339021 0.363042 0.1816999E+00 0.5346591E+00 0.1523370E+01 0.7512667E+01 0.7350924E-02 0.2564730E+00 -0.3792812E+00 -0.1228082E+00
102 0.645885 -1.579821 1.858398 0.3983465E-01 0.1518112E+00 0.5430757E-01 0.2109005E+01 0.6134447E-01 0.3864231E-01 -0.3933182E-01 -0.6895050E-03
103 1.114414 -1.810747 3.228763 0.1996211E+00 0.7490563E+00 0.2163988E+01 0.6272532E+01 0.5266873E-01 0.3206127E+00 -0.4539613E+00 -0.1333486E+00
104 -0.436245 1.627148 1.832319 0.3761948E-01 0.1404638E+00 0.4598977E-01 0.2072065E+01 0.9921369E-01 0.3553773E-01 -0.3595950E-01 -0.4217716E-03
106 2.755505 -0.468701 -1.784879 0.1582205E+00 0.6808244E+00 0.1466831E+01 0.4684709E+01 0.1829323E-01 0.2463651E+00 -0.3225240E+00 -0.7615897E-01
107 1.822350 -0.440407 1.639116 0.3763186E-01 0.1405508E+00 0.4604196E-01 0.2071918E+01 0.9948219E-01 0.3555887E-01 -0.3598004E-01 -0.4211720E-03
108 -2.861193 2.134920 0.912422 0.1727016E+00 0.6738545E+00 0.1626961E+01 0.5476978E+01 0.4931548E-01 0.2660877E+00 -0.3637117E+00 -0.9762404E-01
109 -1.817205 3.203231 1.118017 0.1996212E+00 0.7489381E+00 0.2163763E+01 0.6273523E+01 0.5271726E-01 0.3205930E+00 -0.4539516E+00 -0.1333585E+00
110 -0.608220 1.587741 -2.919659 0.1664339E+00 0.6616519E+00 0.1549629E+01 0.5244691E+01 0.1311834E+00 0.2548653E+00 -0.3443177E+00 -0.8945235E-01
111 -0.705127 2.521290 -1.811115 0.1366113E+00 0.5805087E+00 0.1069406E+01 0.4301457E+01 0.3334983E-01 0.2007945E+00 -0.2564618E+00 -0.5566732E-01
112 0.342314 -0.380196 0.363152 0.1817729E+00 0.5354246E+00 0.1526133E+01 0.7506947E+01 0.7425126E-02 0.2567126E+00 -0.3795691E+00 -0.1228565E+00
113 -3.179704 -0.114505 3.015005 0.2655125E+00 0.9809687E+00 0.3906013E+01 0.7704890E+01 0.1098135E-02 0.4784221E+00 -0.7116020E+00 -0.2331799E+00
114 -2.938650 0.831085 1.814986 0.1243511E+00 0.4812614E+00 0.7917971E+00 0.4435896E+01 0.1375068E-01 0.1691613E+00 -0.2180073E+00 -0.4884595E-01
115 2.842806 -1.981657 0.747074 0.1163984E+00 0.4671080E+00 0.7032190E+00 0.4093619E+01 0.2117381E-01 0.1575247E+00 -0.1982725E+00 -0.4074776E-01
116 2.118778 0.872531 -2.854544 0.1728914E+00 0.6742010E+00 0.1630181E+01 0.5484195E+01 0.4970152E-01 0.2664272E+00 -0.3643042E+00 -0.9787698E-01
117 2.924137 0.696270 1.717084 0.1718435E+00 0.7291245E+00 0.1736647E+01 0.5019955E+01 0.2510160E-01 0.2740279E+00 -0.3657747E+00 -0.9174680E-01
118 3.191694 1.089330 -1.817251 0.1994601E+00 0.7482784E+00 0.2159640E+01 0.6270611E+01 0.5267407E-01 0.3202198E+00 -0.4533701E+00 -0.1331502E+00
119 -3.880223 -1.486836 1.107190 0.3292929E+00 -0.1795339E+01 0.6368918E+01 -0.6027039E+01 0.4942986E-02 0.1516342E+00 -0.7521031E+00 -0.6004689E+00
120 -1.799115 2.765897 -0.438138 0.1582725E+00 0.6810475E+00 0.1467826E+01 0.4685740E+01 0.1843830E-01 0.2464751E+00 -0.3226883E+00 -0.7621320E-01
121 -0.445662 -1.787528 2.802217 0.1583737E+00 0.6814990E+00 0.1469643E+01 0.4687625E+01 0.1848491E-01 0.2466920E+00 -0.3230092E+00 -0.7631723E-01
122 0.339037 0.336170 -0.359610 0.1815686E+00 0.5333904E+00 0.1518454E+01 0.7521467E+01 0.7161105E-02 0.2560600E+00 -0.3787724E+00 -0.1227124E+00
123 0.894643 -2.857699 2.166586 0.1727521E+00 0.6739190E+00 0.1627661E+01 0.5479123E+01 0.4942877E-01 0.2661734E+00 -0.3638670E+00 -0.9769363E-01
124 3.070235 -0.807020 1.850696 0.1696346E+00 0.6572125E+00 0.1552788E+01 0.5450437E+01 0.4058766E-01 0.2587894E+00 -0.3532757E+00 -0.9448627E-01
125 -2.985999 3.478201 0.210874 0.2601183E+00 0.9415566E+00 0.3647621E+01 0.7757435E+01 0.6178706E-02 0.4612621E+00 -0.6871351E+00 -0.2258730E+00
126 2.740841 1.989739 0.585165 0.1240777E+00 0.5198605E+00 0.8525214E+00 0.4091502E+01 0.3614793E-01 0.1752688E+00 -0.2205725E+00 -0.4530371E-01
127 -0.726936 2.980141 2.214305 0.1018367E+00 0.4108186E+00 0.5270757E+00 0.3725090E+01 0.2481754E-01 0.1322338E+00 -0.1617629E+00 -0.2952914E-01
128 1.052544 -3.898467 -1.449732 0.3293499E+00 -0.1795713E+01 0.6371207E+01 -0.6027524E+01 0.4909946E-02 0.1517021E+00 -0.7523324E+00 -0.6006303E+00
129 2.003110 0.590940 2.748489 0.1240110E+00 0.5195313E+00 0.8514035E+00 0.4090427E+01 0.3612372E-01 0.1751346E+00 -0.2203863E+00 -0.4525176E-01
130 -0.138734 2.964207 -3.181924 0.2654526E+00 0.9807029E+00 0.3903683E+01 0.7704077E+01 0.1056852E-02 0.4782592E+00 -0.7113428E+00 -0.2330835E+00
131 0.203314 -2.974620 3.515450 0.2601041E+00 0.9412982E+00 0.3646766E+01 0.7758859E+01 0.6182499E-02 0.4611914E+00 -0.6870582E+00 -0.2258668E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
46 -1.005211 1.266519 2.146223 0.2886725E-01 0.1162172E+00 0.1929977E-01 0.1610714E+01 -0.6304673E+01 0.2716922E-01 -0.2528415E-01 0.1885070E-02
48 0.001939 0.009852 2.745080 0.3996573E-02 0.1645093E-01 0.2295752E-03 0.4216016E+00 -0.1326456E+01 0.3030811E-02 -0.1948889E-02 0.1081922E-02
49 -1.831974 -0.584431 0.510487 0.6845515E-02 0.2906201E-01 0.7462790E-03 0.5851911E+00 -0.1573735E+01 0.5552287E-02 -0.3839070E-02 0.1713217E-02
52 -2.062244 1.293860 1.115117 0.2836989E-01 0.1149086E+00 0.1900268E-01 0.1582547E+01 -0.7303276E+01 0.2672845E-01 -0.2472974E-01 0.1998706E-02
54 -0.535486 -0.564712 1.588987 0.1028760E-01 0.4451646E-01 0.1561654E-02 0.7532673E+00 -0.1426664E+01 0.8816611E-02 -0.6504105E-02 0.2312506E-02
56 -0.590081 0.467321 -1.810932 0.6852184E-02 0.2912251E-01 0.7490846E-03 0.5849239E+00 -0.1573068E+01 0.5563520E-02 -0.3846413E-02 0.1717107E-02
57 2.130344 -1.012122 1.278546 0.2887737E-01 0.1162524E+00 0.1930429E-01 0.1611168E+01 -0.6274762E+01 0.2717964E-01 -0.2529620E-01 0.1883445E-02
58 0.474718 -1.841114 -0.554648 0.6850339E-02 0.2906515E-01 0.7459775E-03 0.5858153E+00 -0.1572605E+01 0.5553641E-02 -0.3840996E-02 0.1712645E-02
60 0.536961 1.736991 0.572203 0.7857635E-02 0.3239360E-01 0.7754047E-03 0.6606534E+00 -0.1366617E+01 0.6290640E-02 -0.4482879E-02 0.1807761E-02
62 1.555071 -0.548428 -0.551560 0.1034621E-01 0.4478822E-01 0.1582546E-02 0.7558199E+00 -0.1427712E+01 0.8875197E-02 -0.6553338E-02 0.2321859E-02
63 1.739875 0.558719 0.545925 0.7865246E-02 0.3244331E-01 0.7778641E-03 0.6607063E+00 -0.1366715E+01 0.6300365E-02 -0.4489901E-02 0.1810464E-02
64 0.566420 0.538586 1.754912 0.7873543E-02 0.3248700E-01 0.7798839E-03 0.6609784E+00 -0.1366618E+01 0.6309217E-02 -0.4496684E-02 0.1812533E-02
65 1.257381 2.118335 -1.005675 0.2885111E-01 0.1160903E+00 0.1924579E-01 0.1610972E+01 -0.6254501E+01 0.2714081E-01 -0.2525904E-01 0.1881765E-02
67 1.271392 1.086748 -2.056713 0.2845903E-01 0.1155035E+00 0.1923514E-01 0.1582650E+01 -0.7519235E+01 0.2686732E-01 -0.2485876E-01 0.2008560E-02
74 1.811097 1.806637 1.809303 0.1208342E-01 0.6051929E-01 0.2454624E-02 0.7244959E+00 -0.1246527E+01 0.1191346E-01 -0.8697106E-02 0.3216359E-02
77 0.001246 2.719824 0.002464 0.3986367E-02 0.1640999E-01 0.2282233E-03 0.4208561E+00 -0.1323122E+01 0.3022759E-02 -0.1943020E-02 0.1079739E-02
79 -0.570642 1.558145 -0.523818 0.1026605E-01 0.4440580E-01 0.1552691E-02 0.7525108E+00 -0.1425898E+01 0.8793293E-02 -0.6485137E-02 0.2308157E-02
85 1.430424 -1.012817 2.198358 0.2151566E-01 0.7586977E-01 0.6841999E-02 0.1511711E+01 -0.2372102E+01 0.1742384E-01 -0.1588024E-01 0.1543599E-02
91 2.172014 1.416513 -1.009489 0.2159301E-01 0.7608882E-01 0.6868490E-02 0.1516402E+01 -0.2359996E+01 0.1748902E-01 -0.1595584E-01 0.1533184E-02
95 1.091130 -2.062816 1.323750 0.2838448E-01 0.1149537E+00 0.1901531E-01 0.1583282E+01 -0.7285624E+01 0.2674246E-01 -0.2474649E-01 0.1995969E-02
99 -1.012249 2.179779 1.439386 0.2155031E-01 0.7602771E-01 0.6873343E-02 0.1512623E+01 -0.2374279E+01 0.1746300E-01 -0.1591908E-01 0.1543925E-02
105 2.712781 -0.013216 0.011806 0.3986094E-02 0.1640547E-01 0.2255932E-03 0.4209239E+00 -0.1291915E+01 0.3021973E-02 -0.1942578E-02 0.1079395E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
51 2.562064 0.002115 0.016899 0.3976651E-02 0.1639533E-01 0.1800287E-03 0.4195226E+00 -0.7061075E+00 0.3019148E-02 -0.1939462E-02 0.1079686E-02
55 0.017685 0.014139 2.576869 0.3983434E-02 0.1642813E-01 0.1781752E-03 0.4198762E+00 -0.6715027E+00 0.3025428E-02 -0.1943825E-02 0.1081603E-02
59 1.121279 1.118065 1.128443 0.4358612E-02 0.1784194E-01 0.1120916E-03 0.4491777E+00 -0.1422751E-02 0.3307581E-02 -0.2154678E-02 0.1152903E-02
83 0.006291 2.553688 0.019260 0.3973709E-02 0.1638663E-01 0.1775951E-03 0.4192280E+00 -0.6750832E+00 0.3017345E-02 -0.1938031E-02 0.1079314E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 102 1 13 2.478867 2.480048 29
2 121 1 24 1.884419 1.884586 23
3 103 1 33 1.810796 1.811171 24
4 123 1 39 1.865864 1.866372 23
5 131 1 41 1.713335 1.713350 21
6 94 2 5 1.705369 1.705392 21
7 82 3 15 2.373066 2.374422 27
8 110 3 23 1.883745 1.884939 23
9 111 3 25 1.943654 1.943869 23
10 130 3 26 1.705367 1.705389 21
11 81 3 34 1.997681 1.998663 23
12 86 3 40 2.023853 2.024635 26
13 104 4 16 2.506951 2.507829 29
14 88 4 21 1.713256 1.713265 23
15 84 4 22 1.855775 1.856214 22
16 87 4 27 1.986198 1.986488 23
17 80 4 35 1.875837 1.876423 23
18 127 4 38 2.070746 2.071777 25
19 70 5 13 2.371583 2.372939 27
20 71 5 18 1.943861 1.944109 24
21 68 5 28 1.883628 1.884837 25
22 115 5 29 2.024768 2.025551 25
23 69 5 39 1.997455 1.998440 24
24 72 6 8 1.713203 1.713211 24
25 90 6 15 2.507405 2.508281 29
26 126 6 20 1.985894 1.986185 25
27 92 6 27 1.855782 1.856220 22
28 73 6 31 2.071001 2.072033 25
29 93 6 40 1.876130 1.876715 23
30 125 7 9 1.713316 1.713331 21
31 75 7 16 2.477767 2.478953 29
32 120 7 25 1.884689 1.884857 23
33 108 7 32 1.865988 1.866496 24
34 109 7 38 1.810783 1.811160 23
35 45 10 16 2.372704 2.374124 29
36 76 10 17 1.883515 1.884724 25
37 78 10 24 1.944627 1.944874 25
38 114 10 32 1.996934 1.997916 24
39 98 10 35 2.024182 2.024965 25
40 113 10 37 1.705276 1.705298 21
41 107 11 13 2.506716 2.507594 29
42 97 11 19 1.713324 1.713333 25
43 117 11 20 1.855678 1.856116 22
44 129 11 22 1.986118 1.986407 23
45 124 11 29 1.875749 1.876335 23
46 89 11 33 2.071483 2.072516 25
47 66 12 15 2.473426 2.474613 29
48 106 12 18 1.884804 1.884983 26
49 96 12 30 1.713408 1.713423 23
50 118 12 31 1.811147 1.811523 23
51 116 12 34 1.865606 1.866115 23
52 112 13 36 1.605435 1.605495 21
53 47 14 17 2.979638 2.986902 33
54 53 14 23 2.978723 2.985932 33
55 61 14 28 2.979182 2.986434 33
56 100 14 36 1.481055 1.481058 21
57 122 15 36 1.605987 1.606046 21
58 101 16 36 1.605634 1.605693 23
59 119 17 43 0.981245 0.981506 20
60 50 23 42 0.981257 0.981519 22
61 128 28 44 0.981200 0.981461 20

Timing

Factor
Cpu 35377.55
System 401.97
Elapsed 36545.89


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