GENERAL INFO

Title: /PMoW P01Mo00W09O34-3H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115175
Program: ADF 2019
Author: Buils, Jordi
Formula: H3O34PW9
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: -6
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 0.36
System 0.01
Elapsed 0.40

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.59
System 0.02
Elapsed 0.65

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.46
System 0.02
Elapsed 0.50

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.33
System 0.04
Elapsed 1.41

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -333.2436 eV
Kinetic Energy 354.2881 eV
Coulomb (Steric+OrbInt) Energy -21.2548 eV
XC Energy -359.2279 eV
Solvation -44.7031 eV
Total Bonding Energy -404.1413 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000054310
Orthogonalized Fragments: 0.00046486078211
SCF: 0.00032499541719

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
-17.56619052 0.72368466 -1.16579826 17.61970074

Quadrupole moment

XX YY ZZ XY XZ YZ
65.24710593 17.29008813 -1.89238874 -17.85162697 3.32368972 -47.39547896

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 4.028032 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.977 40.949 192.942 282.868
Internal Energy (kcal.mol-1): 0.889 0.889 123.958 125.735
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 184.649 190.611
G (kJ.mol-1 // kcal.mol-1) -38818 // -9277.7

QTAIM

Geometry in the CP search

Atom x y z
W 0.609550 -3.072268 -1.867839
W -0.482875 3.109732 1.726414
W 2.981345 -0.644744 1.901800
W -0.133737 -0.111347 -3.564667
W 2.480698 2.574181 0.012080
W -0.104693 -0.106313 3.589144
W 0.426154 -3.071310 1.852602
W 3.003916 -0.557826 -1.904524
W -0.481318 3.112855 -1.718169
O -0.127073 0.095307 -5.307921
O 3.874890 3.619980 0.014277
O -0.077081 0.125394 5.329115
O 0.480182 -0.654167 -1.268928
O -1.709296 0.003346 -0.003046
O 0.279062 1.544549 0.004743
O 0.465510 -0.665813 1.272076
O -1.282244 -3.087052 1.320285
O 0.062749 1.728118 -2.950446
O -1.821921 -0.202582 3.214112
O 2.940942 1.323714 -1.354106
O -2.163343 2.190584 -1.547815
O 3.246677 -0.896296 -0.021855
O -2.164565 2.193180 1.545699
O 0.994888 -3.343482 -0.008871
O 0.070459 1.745914 2.951300
O -1.249882 -3.103510 -1.339470
O 2.931108 1.289828 1.295004
O -1.844200 -0.231492 -3.175002
O 1.990918 -0.138035 -3.404749
O -0.924389 4.404793 -2.796366
O 1.374878 3.494329 -1.349370
O 0.168122 -2.052287 3.476992
O 2.434329 -2.399969 -2.067933
O -0.846703 3.961070 -0.001870
O 2.407443 -2.408738 2.046060
O 0.675514 -4.669137 2.526665
O 2.014767 -0.094724 3.387323
O 0.143103 -2.082168 -3.439875
O 1.376310 3.507565 1.343607
O 0.820234 -4.667350 -2.540363
O 4.629044 -0.660889 -2.531061
O -0.929890 4.408780 2.794177
O 4.619218 -0.728736 2.505923
P -0.182512 0.009626 0.001198
H -2.111346 1.299051 1.084365
H -2.112135 1.296052 -1.087401
H -1.383110 -3.033816 -0.339114

Total CPs

Type CP Number
3,-3 47
3,+1 33
3,-1 67
3,+3 11

CP type: (3,-3) Atom

CP # x y z rho
1 0.609550 -3.072268 -1.867839 0.4361415E+07
2 -0.482875 3.109732 1.726414 0.4361415E+07
3 2.981345 -0.644744 1.901800 0.4361415E+07
4 -0.133737 -0.111347 -3.564667 0.4361415E+07
5 2.480698 2.574181 0.012080 0.4361415E+07
6 -0.104693 -0.106313 3.589144 0.4361415E+07
7 0.426154 -3.071310 1.852602 0.4361415E+07
8 3.003916 -0.557826 -1.904524 0.4361415E+07
9 -0.481318 3.112855 -1.718169 0.4361415E+07
10 -0.127073 0.095307 -5.307921 0.3192406E+03
11 3.874890 3.619980 0.014277 0.3192929E+03
12 -0.077081 0.125394 5.329115 0.3192388E+03
13 0.480182 -0.654167 -1.268928 0.3187929E+03
14 -1.709296 0.003346 -0.003046 0.3189306E+03
15 0.279062 1.544549 0.004743 0.3187655E+03
16 0.465510 -0.665813 1.272076 0.3187950E+03
17 -1.282244 -3.087052 1.320285 0.3191804E+03
18 0.062749 1.728118 -2.950446 0.3188322E+03
19 -1.821921 -0.202582 3.214112 0.3192764E+03
20 2.940942 1.323714 -1.354106 0.3188655E+03
21 -2.163343 2.190584 -1.547815 0.3187344E+03
22 3.246677 -0.896296 -0.021855 0.3188619E+03
23 -2.164565 2.193180 1.545699 0.3187356E+03
24 0.994888 -3.343482 -0.008871 0.3188550E+03
25 0.070459 1.745914 2.951300 0.3188379E+03
26 -1.249882 -3.103510 -1.339470 0.3187220E+03
27 2.931108 1.289828 1.295004 0.3188996E+03
28 -1.844200 -0.231492 -3.175002 0.3192852E+03
29 1.990918 -0.138035 -3.404749 0.3190005E+03
30 -0.924389 4.404793 -2.796366 0.3193009E+03
31 1.374878 3.494329 -1.349370 0.3189419E+03
32 0.168122 -2.052287 3.476992 0.3188909E+03
33 2.434329 -2.399969 -2.067933 0.3189234E+03
34 -0.846703 3.961070 -0.001870 0.3189399E+03
35 2.407443 -2.408738 2.046060 0.3189738E+03
36 0.675514 -4.669137 2.526665 0.3192499E+03
37 2.014767 -0.094724 3.387323 0.3189915E+03
38 0.143103 -2.082168 -3.439875 0.3189214E+03
39 1.376310 3.507565 1.343607 0.3189364E+03
40 0.820234 -4.667350 -2.540363 0.3192812E+03
41 4.629044 -0.660889 -2.531061 0.3192779E+03
42 -0.929890 4.408780 2.794177 0.3193018E+03
43 4.619218 -0.728736 2.505923 0.3192632E+03
44 -0.182512 0.009626 0.001198 0.2439614E+04
45 -2.111346 1.299051 1.084365 0.4277715E+00
46 -2.112135 1.296052 -1.087401 0.4279990E+00
47 -1.383110 -3.033816 -0.339114 0.4279967E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
48 -1.453816 1.150906 2.474276 0.8378174E-02 0.3806875E-01 0.1180355E-02 0.6255952E+00 -0.1460670E+01 0.7337110E-02 -0.5157032E-02 0.2180078E-02
53 -1.080189 1.425699 -0.698076 0.1258521E-01 0.5358265E-01 0.2474481E-02 0.8757020E+00 -0.1544201E+01 0.1088554E-01 -0.8375423E-02 0.2510119E-02
55 -1.458981 1.134400 -2.458440 0.8490049E-02 0.3841600E-01 0.1206051E-02 0.6337988E+00 -0.1464735E+01 0.7417167E-02 -0.5230334E-02 0.2186833E-02
56 -1.082603 1.423852 0.698426 0.1262496E-01 0.5381268E-01 0.2506236E-02 0.8765533E+00 -0.1550027E+01 0.1093418E-01 -0.8415197E-02 0.2518986E-02
57 -1.793240 2.436681 -0.000509 0.7450306E-02 0.3237115E-01 0.9018861E-03 0.6049858E+00 -0.1509957E+01 0.6211196E-02 -0.4329604E-02 0.1881592E-02
60 -1.329068 -0.057349 1.644257 0.6030006E-02 0.2386336E-01 0.5869732E-03 0.5768697E+00 -0.1995428E+01 0.4550813E-02 -0.3135784E-02 0.1415028E-02
62 -1.298176 -0.079284 -1.631856 0.6358674E-02 0.2536290E-01 0.6464063E-03 0.5929597E+00 -0.1884859E+01 0.4853782E-02 -0.3366839E-02 0.1486942E-02
67 0.283344 -1.348659 2.337417 0.2535421E-01 0.1022946E+00 0.1503930E-01 0.1474043E+01 -0.7318633E+01 0.2333189E-01 -0.2109012E-01 0.2241773E-02
71 0.296430 -1.356436 -2.321456 0.2524702E-01 0.1026527E+00 0.1517591E-01 0.1458567E+01 -0.7541760E+01 0.2334737E-01 -0.2103155E-01 0.2315816E-02
73 0.569590 -1.765527 -0.002877 0.7853453E-02 0.3273971E-01 0.8071164E-03 0.6530896E+00 -0.1383543E+01 0.6347534E-02 -0.4510140E-02 0.1837394E-02
75 2.074437 -2.079313 0.016380 0.4906596E-02 0.2018530E-01 0.4973838E-03 0.4836654E+00 -0.5164954E+01 0.3771006E-02 -0.2495686E-02 0.1275320E-02
76 1.624003 -0.649503 0.010552 0.7294913E-02 0.2976551E-01 0.6973076E-03 0.6352335E+00 -0.1429679E+01 0.5748753E-02 -0.4056130E-02 0.1692624E-02
77 1.172623 -0.379706 -2.338552 0.2286487E-01 0.9110492E-01 0.1187049E-01 0.1393218E+01 -0.7172404E+01 0.2047286E-01 -0.1816950E-01 0.2303368E-02
79 1.420604 -1.452330 2.840901 0.1216562E-01 0.5621440E-01 0.2010880E-02 0.7888405E+00 -0.1223971E+01 0.1121674E-01 -0.8379883E-02 0.2836858E-02
80 1.417378 -1.458174 -2.837571 0.1230401E-01 0.5765390E-01 0.2086270E-02 0.7837828E+00 -0.1212543E+01 0.1149182E-01 -0.8570170E-02 0.2921653E-02
83 -0.450421 -3.143904 0.018105 0.1503229E-01 0.7109419E-01 0.3917331E-02 0.8874717E+00 -0.1414831E+01 0.1447795E-01 -0.1118236E-01 0.3295596E-02
85 1.378429 -1.552534 1.646626 0.2148210E-01 0.8252164E-01 0.9412148E-02 0.1386244E+01 -0.4710961E+01 0.1852007E-01 -0.1640973E-01 0.2110338E-02
89 1.461958 0.651991 0.876767 0.7205915E-02 0.2948293E-01 0.6603117E-03 0.6283347E+00 -0.1393024E+01 0.5685703E-02 -0.4000673E-02 0.1685030E-02
90 1.521736 -1.397174 -1.653557 0.2111493E-01 0.7937438E-01 0.8413465E-02 0.1400389E+01 -0.3739569E+01 0.1786052E-01 -0.1587745E-01 0.1983072E-02
91 -1.221561 -1.742522 0.008254 0.3998899E-02 0.1545502E-01 0.1931045E-03 0.4492049E+00 -0.1283643E+01 0.2865105E-02 -0.1866457E-02 0.9986484E-03
94 0.108620 0.950443 -1.556201 0.8897136E-02 0.3705712E-01 0.1057948E-02 0.7103818E+00 -0.1405501E+01 0.7273050E-02 -0.5281819E-02 0.1991231E-02
95 0.110597 0.939757 1.569617 0.8762298E-02 0.3649893E-01 0.1029148E-02 0.7031206E+00 -0.1408653E+01 0.7152452E-02 -0.5180173E-02 0.1972279E-02
96 1.484176 1.402737 2.125710 0.4791046E-02 0.1955241E-01 0.4514143E-03 0.4798773E+00 -0.3698767E+01 0.3649682E-02 -0.2411263E-02 0.1238419E-02
97 1.487504 1.385732 -2.164414 0.4954731E-02 0.2023231E-01 0.4932710E-03 0.4904572E+00 -0.4358456E+01 0.3785514E-02 -0.2512950E-02 0.1272564E-02
98 0.858315 2.481843 -0.641312 0.2619520E-01 0.1050564E+00 0.1563094E-01 0.1515516E+01 -0.5694927E+01 0.2414333E-01 -0.2202257E-01 0.2120757E-02
99 0.839941 2.489500 0.656880 0.2616440E-01 0.1048047E+00 0.1557548E-01 0.1516178E+01 -0.5755939E+01 0.2408840E-01 -0.2197561E-01 0.2112782E-02
102 1.470717 0.685566 -0.883748 0.7084660E-02 0.2870596E-01 0.6147641E-03 0.6273444E+00 -0.1375086E+01 0.5534683E-02 -0.3892874E-02 0.1641808E-02
105 -1.760767 0.242064 -1.656580 0.6594386E-02 0.2484368E-01 0.7144652E-03 0.6432125E+00 -0.2703703E+01 0.4806438E-02 -0.3401954E-02 0.1404483E-02
106 -1.727233 0.198361 1.660819 0.6216108E-02 0.2326886E-01 0.6594287E-03 0.6223513E+00 -0.3996845E+01 0.4481535E-02 -0.3145855E-02 0.1335680E-02
114 0.613907 3.439208 -0.000249 0.1284995E-01 0.6109031E-01 0.2215091E-02 0.7952000E+00 -0.1157207E+01 0.1220584E-01 -0.9139110E-02 0.3066734E-02
127 1.154448 -0.371693 2.349340 0.2242535E-01 0.8799093E-01 0.1085625E-01 0.1396606E+01 -0.5463201E+01 0.1978552E-01 -0.1757330E-01 0.2212217E-02
128 -0.301315 2.711447 0.007361 0.2526076E-01 0.9610192E-01 0.1280661E-01 0.1559403E+01 -0.4355161E+01 0.2226122E-01 -0.2049697E-01 0.1764258E-02
141 2.997757 0.571916 -0.032560 0.1278478E-01 0.6372034E-01 0.2735226E-02 0.7559451E+00 -0.1269260E+01 0.1262710E-01 -0.9324118E-02 0.3302984E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
49 -1.946504 0.927891 -2.304537 0.1004924E-01 0.4055448E-01 0.2893342E-02 0.7951757E+00 0.2702894E+00 0.8102744E-02 -0.6066868E-02 0.2035876E-02
50 -1.944951 0.885226 -0.723561 0.4370827E-01 0.1176056E+00 0.7529469E-01 0.3177785E+01 0.3971193E-02 0.3517282E-01 -0.4094424E-01 -0.5771421E-02
52 -1.939399 0.948086 2.329076 0.9898315E-02 0.3984058E-01 0.2807861E-02 0.7892652E+00 0.2399613E+00 0.7950295E-02 -0.5940447E-02 0.2009849E-02
61 0.167233 -0.371418 -2.369705 0.4290701E-01 0.1641178E+00 0.6761480E-01 0.2208028E+01 0.1035990E-01 0.4245199E-01 -0.4387453E-01 -0.1422544E-02
63 -0.129987 -0.000360 -4.506302 0.2325524E+00 0.8560677E+00 0.2914908E+01 0.7079021E+01 0.1813185E-01 0.3951830E+00 -0.5763491E+00 -0.1811661E+00
64 -1.684235 0.038033 -1.624614 0.6651235E-02 0.2524454E-01 0.9248013E-03 0.6421201E+00 0.9494861E+00 0.4882841E-02 -0.3454547E-02 0.1428294E-02
65 0.079051 -0.263604 0.514237 0.1936749E+00 0.6279028E+00 0.1916118E+01 0.7115026E+01 0.1057190E-01 0.2907981E+00 -0.4246206E+00 -0.1338224E+00
66 -0.089780 0.018328 4.528996 0.2324986E+00 0.8543101E+00 0.2909312E+01 0.7090850E+01 0.1774061E-01 0.3947927E+00 -0.5760079E+00 -0.1812152E+00
68 0.436196 -1.833929 1.531223 0.3904129E-01 0.1503897E+00 0.5403806E-01 0.2058743E+01 0.1064659E-01 0.3796551E-01 -0.3833361E-01 -0.3680986E-03
69 0.045832 -1.134889 3.510105 0.1337508E+00 0.5207477E+00 0.9306494E+00 0.4628921E+01 0.2802847E-01 0.1872288E+00 -0.2442707E+00 -0.5704187E-01
70 0.020060 -1.150418 -3.480010 0.1254608E+00 0.4875680E+00 0.8086674E+00 0.4443836E+01 0.2070673E-01 0.1715393E+00 -0.2211867E+00 -0.4964734E-01
72 0.531479 -1.828835 -1.539090 0.3734501E-01 0.1435566E+00 0.4801260E-01 0.2002831E+01 0.2587417E-01 0.3590608E-01 -0.3592301E-01 -0.1693595E-04
81 -0.370259 -3.081022 -1.564373 0.1493013E+00 0.5620886E+00 0.1152906E+01 0.5151270E+01 0.1104229E+00 0.2143260E+00 -0.2881299E+00 -0.7380387E-01
82 1.572045 -2.697346 -1.967228 0.1374685E+00 0.5576690E+00 0.1016848E+01 0.4524548E+01 0.3092427E-01 0.1980782E+00 -0.2567391E+00 -0.5866093E-01
84 1.008493 -0.103612 3.464044 0.8977104E-01 0.3641944E+00 0.3944445E+00 0.3405443E+01 0.2417624E-02 0.1123759E+00 -0.1337031E+00 -0.2132727E-01
86 1.464064 -2.704846 1.947809 0.9672415E-01 0.3899322E+00 0.4630789E+00 0.3601767E+01 0.3309793E-02 0.1235072E+00 -0.1495314E+00 -0.2602419E-01
87 2.684575 -1.531646 -1.983230 0.1449551E+00 0.5754254E+00 0.1125834E+01 0.4790120E+01 0.2623242E-01 0.2107524E+00 -0.2776485E+00 -0.6689608E-01
88 2.659559 -1.583435 1.972198 0.1759073E+00 0.6888683E+00 0.1689880E+01 0.5524378E+01 0.4522752E-01 0.2733767E+00 -0.3745364E+00 -0.1011597E+00
92 0.560514 -3.934517 2.217070 0.2346919E+00 0.8582359E+00 0.2956630E+01 0.7169736E+01 0.1209476E-01 0.3994279E+00 -0.5842968E+00 -0.1848689E+00
101 1.352754 2.018268 0.007438 0.4336509E-01 0.1696902E+00 0.7036555E-01 0.2173652E+01 0.1573607E-01 0.4365036E-01 -0.4487815E-01 -0.1227795E-02
103 1.688303 -0.645415 1.565196 0.3013828E-01 0.1124126E+00 0.2712059E-01 0.1789213E+01 0.5825024E-01 0.2711586E-01 -0.2612857E-01 0.9872971E-03
104 -1.679314 0.082822 1.644077 0.6225685E-02 0.2341968E-01 0.7554939E-03 0.6199320E+00 0.2256007E+01 0.4508222E-02 -0.3161524E-02 0.1346698E-02
107 -1.360584 2.601196 -1.610453 0.1513481E+00 0.5775866E+00 0.1200854E+01 0.5128116E+01 0.9734916E-01 0.2196783E+00 -0.2949599E+00 -0.7528160E-01
108 -1.362241 2.601504 1.612982 0.1521319E+00 0.5795780E+00 0.1213548E+01 0.5154679E+01 0.9830104E-01 0.2210771E+00 -0.2972597E+00 -0.7618261E-01
110 -0.200233 2.363394 -2.362868 0.1431096E+00 0.5963960E+00 0.1140632E+01 0.4524042E+01 0.1373392E-01 0.2118210E+00 -0.2745430E+00 -0.6272202E-01
111 -0.032843 0.860454 -3.225161 0.1366813E+00 0.5641088E+00 0.1030840E+01 0.4430288E+01 0.2794009E-02 0.1981500E+00 -0.2552728E+00 -0.5712278E-01
112 -0.014278 0.870779 3.237740 0.1306024E+00 0.5406812E+00 0.9372973E+00 0.4284734E+01 0.3207482E-02 0.1866416E+00 -0.2381130E+00 -0.5147135E-01
113 0.173828 -0.374851 2.383793 0.4149357E-01 0.1590253E+00 0.6247197E-01 0.2155005E+01 0.9870871E-02 0.4078339E-01 -0.4181046E-01 -0.1027073E-02
116 0.505843 3.299689 -1.509975 0.1474102E+00 0.5822531E+00 0.1156888E+01 0.4868334E+01 0.3316798E-01 0.2151506E+00 -0.2847380E+00 -0.6958736E-01
117 0.505089 3.305176 1.510760 0.1440488E+00 0.5692257E+00 0.1101061E+01 0.4791942E+01 0.3071304E-01 0.2085250E+00 -0.2747435E+00 -0.6621855E-01
118 0.722795 -3.202546 0.862365 0.1317372E+00 0.5429977E+00 0.9511327E+00 0.4328416E+01 0.1417575E-01 0.1884296E+00 -0.2411098E+00 -0.5268020E-01
119 0.800461 -3.203683 -0.872808 0.1484192E+00 0.6197151E+00 0.1239084E+01 0.4626345E+01 0.1549291E-01 0.2227448E+00 -0.2905609E+00 -0.6781606E-01
120 0.359506 -2.527389 -2.692704 0.1521479E+00 0.6140334E+00 0.1265070E+01 0.4866289E+01 0.5514560E-01 0.2268415E+00 -0.3001747E+00 -0.7333320E-01
121 1.879665 3.048361 -0.704363 0.1299434E+00 0.5176584E+00 0.8843425E+00 0.4437723E+01 0.3138958E-01 0.1819941E+00 -0.2345736E+00 -0.5257949E-01
122 1.879575 3.056854 0.712331 0.1347667E+00 0.5364109E+00 0.9581061E+00 0.4550788E+01 0.3845502E-01 0.1911140E+00 -0.2481253E+00 -0.5701127E-01
123 1.706353 -0.596677 -1.567687 0.2956454E-01 0.1091323E+00 0.2548251E-01 0.1784890E+01 0.1004381E+00 0.2630494E-01 -0.2532680E-01 0.9781443E-03
125 -1.055981 -0.178143 -3.351178 0.2303282E+00 0.8942542E+00 0.2971016E+01 0.6669050E+01 0.1901128E-01 0.3975351E+00 -0.5715067E+00 -0.1739716E+00
126 -1.030596 -0.159530 3.383379 0.2292786E+00 0.8881553E+00 0.2935085E+01 0.6663927E+01 0.1795235E-01 0.3946343E+00 -0.5672298E+00 -0.1725955E+00
129 -0.105528 2.283180 0.848213 0.4259795E-01 0.1626346E+00 0.6466975E-01 0.2201479E+01 0.1599058E-01 0.4202397E-01 -0.4338928E-01 -0.1365313E-02
130 0.290798 -2.512311 2.704589 0.1450587E+00 0.5736898E+00 0.1122714E+01 0.4810340E+01 0.4449577E-01 0.2106001E+00 -0.2777777E+00 -0.6717763E-01
131 3.233680 3.139948 0.013334 0.2403423E+00 0.8803194E+00 0.3114999E+01 0.7272602E+01 0.2438749E-02 0.4134787E+00 -0.6068777E+00 -0.1933989E+00
132 -1.944264 0.886777 0.719391 0.4331998E-01 0.1165929E+00 0.7366733E-01 0.3158068E+01 0.4417807E-02 0.3477417E-01 -0.4040010E-01 -0.5625938E-02
133 -0.668960 3.546288 -0.797850 0.1409427E+00 0.5541493E+00 0.1044776E+01 0.4746687E+01 0.3460435E-01 0.2019571E+00 -0.2653769E+00 -0.6341978E-01
134 -0.668989 3.544269 0.800360 0.1368506E+00 0.5393072E+00 0.9804111E+00 0.4643601E+01 0.3313789E-01 0.1942315E+00 -0.2536362E+00 -0.5940470E-01
135 -0.720800 3.811384 -2.300451 0.2418123E+00 0.8879535E+00 0.3159402E+01 0.7283728E+01 0.4108656E-02 0.4174760E+00 -0.6129637E+00 -0.1954877E+00
136 -0.724510 3.812122 2.303039 0.2418918E+00 0.8886792E+00 0.3162935E+01 0.7281766E+01 0.5081129E-02 0.4177446E+00 -0.6133194E+00 -0.1955748E+00
137 -0.104702 2.284485 -0.839724 0.4234795E-01 0.1618134E+00 0.6375668E-01 0.2191052E+01 0.1717154E-01 0.4174146E-01 -0.4302958E-01 -0.1288118E-02
138 0.982024 -0.127985 -3.462263 0.8949987E-01 0.3635916E+00 0.3929715E+00 0.3393933E+01 0.1587223E-02 0.1120155E+00 -0.1331331E+00 -0.2111761E-01
139 2.716545 1.896214 -0.707958 0.1520200E+00 0.6356100E+00 0.1309377E+01 0.4694508E+01 0.1686380E-01 0.2302632E+00 -0.3016239E+00 -0.7136067E-01
140 2.712044 1.875595 0.688983 0.1675736E+00 0.7022335E+00 0.1613468E+01 0.4998132E+01 0.2881366E-01 0.2632829E+00 -0.3510075E+00 -0.8772453E-01
142 2.944462 0.373110 1.570157 0.1120019E+00 0.4686555E+00 0.6744339E+00 0.3826501E+01 0.1738044E-01 0.1528305E+00 -0.1884972E+00 -0.3566665E-01
143 2.960338 0.435959 -1.599019 0.1325703E+00 0.5526284E+00 0.9723428E+00 0.4297908E+01 0.1341155E-01 0.1910691E+00 -0.2439812E+00 -0.5291205E-01
144 -0.491362 -3.075926 1.559811 0.2132013E+00 0.8182983E+00 0.2496762E+01 0.6407442E+01 0.2074488E-01 0.3548496E+00 -0.5051247E+00 -0.1502751E+00
145 -0.803422 0.008629 -0.000679 0.2175570E+00 0.8700623E+00 0.2899914E+01 0.6232819E+01 0.9356525E-02 0.3709662E+00 -0.5244169E+00 -0.1534507E+00
146 3.109134 -0.768489 0.877079 0.1336943E+00 0.5636641E+00 0.9984337E+00 0.4273473E+01 0.1379345E-01 0.1943108E+00 -0.2477056E+00 -0.5339478E-01
147 3.119448 -0.728939 -0.898854 0.1442084E+00 0.6125919E+00 0.1181432E+01 0.4460939E+01 0.8013982E-02 0.2159626E+00 -0.2787772E+00 -0.6281463E-01
148 0.084964 -0.259179 -0.511402 0.1934283E+00 0.6255216E+00 0.1904423E+01 0.7126957E+01 0.1391519E-01 0.2900063E+00 -0.4236322E+00 -0.1336259E+00
149 0.007455 0.626259 0.002945 0.1837847E+00 0.5428300E+00 0.1560526E+01 0.7541626E+01 0.4390130E-02 0.2610475E+00 -0.3863875E+00 -0.1253400E+00
150 2.449849 -0.348637 2.686729 0.1787222E+00 0.6974222E+00 0.1740834E+01 0.5602928E+01 0.4044203E-01 0.2790540E+00 -0.3837524E+00 -0.1046984E+00
151 3.882500 -0.613780 -2.243789 0.2393895E+00 0.8586854E+00 0.3038745E+01 0.7406632E+01 0.8416199E-02 0.4081128E+00 -0.6015543E+00 -0.1934415E+00
152 3.866523 -0.690461 2.228918 0.2374945E+00 0.8538181E+00 0.2992374E+01 0.7350839E+01 0.4113305E-02 0.4038147E+00 -0.5941748E+00 -0.1903601E+00
153 2.446600 -0.333379 -2.696735 0.1775605E+00 0.6993001E+00 0.1726664E+01 0.5527475E+01 0.4480028E-01 0.2776068E+00 -0.3803886E+00 -0.1027818E+00
154 -0.196659 2.370316 2.368280 0.1494255E+00 0.6238427E+00 0.1254333E+01 0.4647782E+01 0.1559456E-01 0.2247857E+00 -0.2936107E+00 -0.6882499E-01
155 0.723275 -3.934493 -2.231631 0.2398680E+00 0.8694980E+00 0.3075735E+01 0.7338912E+01 0.2344280E-02 0.4107984E+00 -0.6042223E+00 -0.1934239E+00
156 -2.121441 1.495163 -1.189416 0.3071076E+00 -0.1547619E+01 0.5251904E+01 -0.6224434E+01 0.5738070E-03 0.1434407E+00 -0.6737863E+00 -0.5303456E+00
157 -2.121038 1.498112 1.186605 0.3069107E+00 -0.1546057E+01 0.5242222E+01 -0.6224071E+01 0.6366597E-03 0.1432725E+00 -0.6730591E+00 -0.5297866E+00
158 -1.330747 -3.055569 0.205144 0.4952168E-01 0.1290534E+00 0.1020184E+00 0.3565900E+01 0.9280826E-02 0.4068356E-01 -0.4910376E-01 -0.8420200E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
51 -1.458023 1.995875 -0.000254 0.6714050E-02 0.2913088E-01 0.3938266E-03 0.5652412E+00 -0.6105670E+00 0.5541230E-02 -0.3799738E-02 0.1741491E-02
54 -1.002112 0.674973 1.721751 0.4705471E-02 0.1900925E-01 0.1434894E-03 0.4789828E+00 -0.5428980E+00 0.3547588E-02 -0.2342863E-02 0.1204725E-02
58 -0.865901 -1.780310 -0.009391 0.3951959E-02 0.1582869E-01 0.1538282E-03 0.4300533E+00 -0.8617109E+00 0.2921748E-02 -0.1886323E-02 0.1035425E-02
59 1.173976 1.107254 -1.669361 0.4130408E-02 0.1715706E-01 0.1311167E-03 0.4270631E+00 -0.2556820E+00 0.3164807E-02 -0.2040350E-02 0.1124457E-02
74 1.581411 -1.623389 0.010471 0.4005392E-02 0.1659804E-01 0.1197437E-03 0.4194028E+00 -0.2708739E+00 0.3056393E-02 -0.1963276E-02 0.1093117E-02
78 1.244200 -1.304255 2.538856 0.1153571E-01 0.5168774E-01 0.1013243E-02 0.7851744E+00 -0.4570653E+00 0.1030562E-01 -0.7689302E-02 0.2616316E-02
93 1.249799 -1.300179 -2.533420 0.1165389E-01 0.5251710E-01 0.1035262E-02 0.7860145E+00 -0.4731338E+00 0.1047282E-01 -0.7816359E-02 0.2656458E-02
100 1.179150 1.085641 1.686131 0.4071537E-02 0.1697008E-01 0.1300278E-03 0.4215604E+00 -0.2394762E+00 0.3126427E-02 -0.2010333E-02 0.1116094E-02
109 -0.998006 0.680762 -1.710121 0.4846494E-02 0.1956044E-01 0.1524493E-03 0.4889682E+00 -0.5413416E+00 0.3658592E-02 -0.2427073E-02 0.1231519E-02
115 0.556647 3.152141 0.001419 0.1253089E-01 0.5765022E-01 0.1309991E-02 0.8080695E+00 -0.6853174E+00 0.1154943E-01 -0.8686301E-02 0.2863128E-02
124 1.792557 0.315699 -0.011188 0.4286027E-02 0.1748161E-01 0.1196187E-03 0.4457826E+00 -0.3709802E+00 0.3238311E-02 -0.2106218E-02 0.1132093E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 72 1 13 2.494523 2.495547 29
2 119 1 24 1.917760 1.918291 23
3 81 1 26 1.933297 1.934244 26
4 82 1 33 1.954953 1.955529 25
5 120 1 39 1.915507 1.916113 23
6 155 1 41 1.743836 1.743841 21
7 63 2 5 1.755473 1.755500 24
8 129 3 15 2.448365 2.449489 27
9 108 3 23 1.923748 1.924996 23
10 154 3 25 1.914816 1.915296 23
11 134 3 34 1.960641 1.961219 24
12 117 3 40 1.939428 1.940015 26
13 136 3 43 1.739962 1.739966 22
14 103 4 16 2.593535 2.594615 32
15 146 4 22 1.958094 1.958502 23
16 142 4 27 2.028126 2.028486 25
17 88 4 35 1.860605 1.860982 22
18 150 4 38 1.855687 1.856101 22
19 152 4 44 1.747754 1.747765 21
20 61 5 13 2.437615 2.438782 29
21 111 5 18 1.949233 1.949539 23
22 125 5 28 1.758396 1.758448 23
23 138 5 29 2.130833 2.131338 25
24 70 5 39 1.994078 1.994661 25
25 131 6 8 1.742834 1.742840 21
26 101 6 15 2.430514 2.431716 30
27 139 6 20 1.908391 1.908833 24
28 140 6 27 1.870381 1.870821 25
29 121 6 31 1.980671 1.981252 26
30 122 6 40 1.965666 1.966245 25
31 66 7 9 1.755549 1.755578 27
32 113 7 16 2.450913 2.452089 27
33 126 7 19 1.760337 1.760387 23
34 112 7 25 1.966791 1.967090 23
35 69 7 32 1.968202 1.968786 25
36 84 7 38 2.129079 2.129619 25
37 68 10 16 2.474869 2.475904 29
38 144 10 17 1.789478 1.789585 23
39 118 10 24 1.965354 1.965662 23
40 130 10 32 1.934846 1.935416 23
41 86 10 35 2.098079 2.098613 25
42 92 10 37 1.752026 1.752050 22
43 123 11 13 2.604323 2.605379 29
44 143 11 20 1.961407 1.961845 25
45 147 11 22 1.928195 1.928601 23
46 153 11 29 1.858243 1.858689 22
47 87 11 33 1.935102 1.935576 23
48 151 11 42 1.744767 1.744775 21
49 137 12 15 2.450753 2.451899 27
50 110 12 18 1.931842 1.932319 23
51 107 12 21 1.925828 1.927098 23
52 135 12 30 1.740093 1.740097 22
53 116 12 31 1.930543 1.931131 25
54 133 12 34 1.949014 1.949578 25
55 148 13 36 1.578925 1.578935 21
56 104 14 19 3.225708 3.259329 35
57 64 14 28 3.183497 3.210419 35
58 145 14 36 1.526803 1.526879 21
59 132 14 45 1.738666 1.745365 25
60 50 14 46 1.734703 1.741541 25
61 149 15 36 1.602826 1.602858 21
62 65 16 36 1.578379 1.578389 24
63 158 17 47 1.663314 1.666047 23
64 52 19 23 2.939503 2.950052 33
65 49 21 28 2.935310 2.948232 33
66 156 21 46 1.007368 1.007450 18
67 157 23 45 1.007535 1.007620 19

Timing

Factor
Cpu 33422.64
System 363.89
Elapsed 34433.05


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