GENERAL INFO

Title: /AsW As01W09O34-2H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115402
Program: ADF 2019
Author: Buils, Jordi
Formula: H2AsO34W9
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( PBEc PBEx )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : C(S)
Temperature 298.150000 K
Pressure 1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: -7
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 0.02
Elapsed 0.38

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.63
System 0.02
Elapsed 0.69

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.42
System 0.02
Elapsed 0.47

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.17
System 0.05
Elapsed 1.26

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -321.0661 eV
Kinetic Energy 359.6387 eV
Coulomb (Steric+OrbInt) Energy -18.9722 eV
XC Energy -357.9986 eV
Solvation -60.8270 eV
Total Bonding Energy -399.2252 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000054735
Orthogonalized Fragments: 0.00044808266173
SCF: 0.00031279716499

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
-21.82016006 4.75220279 -0.00000000 22.33165503

Quadrupole moment

XX YY ZZ XY XZ YZ
75.44417732 20.37503022 0.00000000 -26.60543558 -0.00000000 -48.83874175

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.631490 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.034 41.001 199.602 289.637
Internal Energy (kcal.mol-1): 0.889 0.889 115.559 117.336
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 186.417 192.379
G (kJ.mol-1 // kcal.mol-1) -38387.3 // -9174.8

QTAIM

Geometry in the CP search

Atom x y z
W 0.451151 -3.088871 -1.878101
W -0.480761 3.087729 1.723579
W 3.057565 -0.636943 1.916208
W -0.032229 -0.153924 -3.634007
W 2.499116 2.557953 0.000000
W -0.032229 -0.153924 3.634007
W 0.451151 -3.088871 1.878101
W 3.057565 -0.636943 -1.916208
W -0.480761 3.087729 -1.723579
O 0.038565 0.136351 -5.370391
O 3.884253 3.626784 0.000000
O 0.038565 0.136351 5.370391
O 0.455005 -0.782541 -1.383118
O -1.993811 -0.022160 0.000000
O 0.226128 1.591903 0.000000
O 0.455005 -0.782541 1.383118
O -1.287428 -3.202651 1.623105
O 0.064498 1.695115 -2.923471
O -1.762395 -0.283750 3.311451
O 2.930095 1.320929 -1.325824
O -2.206611 2.208261 -1.585692
O 3.294191 -0.854776 0.000000
O -2.206611 2.208261 1.585692
O 0.917441 -3.269543 0.000000
O 0.064498 1.695115 2.923471
O -1.287428 -3.202651 -1.623105
O 2.930095 1.320929 1.325824
O -1.762395 -0.283750 -3.311451
O 2.083410 -0.071959 -3.398240
O -0.907117 4.385883 -2.811355
O 1.359643 3.503869 -1.341655
O 0.304242 -2.076959 3.567493
O 2.514038 -2.390591 -2.063894
O -0.882038 3.943854 0.000000
O 2.514038 -2.390591 2.063894
O 0.872927 -4.680700 2.508115
O 2.083410 -0.071959 3.398240
O 0.304242 -2.076959 -3.567493
O 1.359643 3.503869 1.341655
O 0.872927 -4.680700 -2.508115
O 4.708237 -0.675406 -2.509580
O -0.907117 4.385883 2.811355
O 4.708237 -0.675406 2.509580
As -0.312095 -0.075469 0.000000
H -2.223420 1.327346 1.104775
H -2.223420 1.327346 -1.104775

Total CPs

Type CP Number
3,-3 46
3,+1 29
3,-1 64
3,+3 10

CP type: (3,-3) Atom

CP # x y z rho
1 0.451151 -3.088871 -1.878101 0.4361415E+07
2 -0.480761 3.087729 1.723579 0.4361415E+07
3 3.057565 -0.636943 1.916208 0.4361415E+07
4 -0.032229 -0.153924 -3.634007 0.4361415E+07
5 2.499116 2.557953 0.000000 0.4361415E+07
6 -0.032229 -0.153924 3.634007 0.4361415E+07
7 0.451151 -3.088871 1.878101 0.4361415E+07
8 3.057565 -0.636943 -1.916208 0.4361415E+07
9 -0.480761 3.087729 -1.723579 0.4361415E+07
10 0.038565 0.136351 -5.370391 0.3192125E+03
11 3.884253 3.626784 0.000000 0.3192568E+03
12 0.038565 0.136351 5.370391 0.3192125E+03
13 0.455005 -0.782541 -1.383118 0.3190342E+03
14 -1.993811 -0.022160 0.000000 0.3192268E+03
15 0.226128 1.591903 0.000000 0.3189814E+03
16 0.455005 -0.782541 1.383118 0.3190342E+03
17 -1.287428 -3.202651 1.623105 0.3192523E+03
18 0.064498 1.695115 -2.923471 0.3188313E+03
19 -1.762395 -0.283750 3.311451 0.3192547E+03
20 2.930095 1.320929 -1.325824 0.3189074E+03
21 -2.206611 2.208261 -1.585692 0.3187085E+03
22 3.294191 -0.854776 0.000000 0.3188369E+03
23 -2.206611 2.208261 1.585692 0.3187084E+03
24 0.917441 -3.269543 0.000000 0.3188015E+03
25 0.064498 1.695115 2.923471 0.3188313E+03
26 -1.287428 -3.202651 -1.623105 0.3192523E+03
27 2.930095 1.320929 1.325824 0.3189074E+03
28 -1.762395 -0.283750 -3.311451 0.3192547E+03
29 2.083410 -0.071959 -3.398240 0.3189788E+03
30 -0.907117 4.385883 -2.811355 0.3192730E+03
31 1.359643 3.503869 -1.341655 0.3189353E+03
32 0.304242 -2.076959 3.567493 0.3188895E+03
33 2.514038 -2.390591 -2.063894 0.3190075E+03
34 -0.882038 3.943854 0.000000 0.3189323E+03
35 2.514038 -2.390591 2.063894 0.3190075E+03
36 0.872927 -4.680700 2.508115 0.3192069E+03
37 2.083410 -0.071959 3.398240 0.3189787E+03
38 0.304242 -2.076959 -3.567493 0.3188895E+03
39 1.359643 3.503869 1.341655 0.3189353E+03
40 0.872927 -4.680700 -2.508115 0.3192069E+03
41 4.708237 -0.675406 -2.509580 0.3192305E+03
42 -0.907117 4.385883 2.811355 0.3192730E+03
43 4.708237 -0.675406 2.509580 0.3192305E+03
44 -0.312095 -0.075469 0.000000 0.4276100E+05
45 -2.223420 1.327346 1.104775 0.4331760E+00
46 -2.223420 1.327346 -1.104775 0.4331753E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
47 -0.341549 2.732540 -0.000000 0.2813694E-01 0.1098560E+00 0.1714853E-01 0.1632742E+01 -0.5173058E+01 0.2578294E-01 -0.2410188E-01 0.1681064E-02
56 0.330220 -1.388793 2.460278 0.2939443E-01 0.1200954E+00 0.2109400E-01 0.1606431E+01 -0.8412910E+01 0.2805444E-01 -0.2608503E-01 0.1969411E-02
58 0.330220 -1.388793 -2.460278 0.2939443E-01 0.1200954E+00 0.2109400E-01 0.1606431E+01 -0.8412910E+01 0.2805444E-01 -0.2608503E-01 0.1969411E-02
60 1.504178 1.364475 -2.168710 0.5080973E-02 0.2056482E-01 0.5016909E-03 0.5031913E+00 -0.3486198E+01 0.3858637E-02 -0.2576071E-02 0.1282566E-02
63 1.504178 1.364475 2.168710 0.5080973E-02 0.2056482E-01 0.5016909E-03 0.5031913E+00 -0.3486198E+01 0.3858637E-02 -0.2576071E-02 0.1282566E-02
64 0.060666 0.862711 1.552352 0.8722694E-02 0.3415978E-01 0.9029327E-03 0.7456170E+00 -0.1410303E+01 0.6754552E-02 -0.4969158E-02 0.1785394E-02
67 0.060666 0.862711 -1.552352 0.8722694E-02 0.3415978E-01 0.9029327E-03 0.7456170E+00 -0.1410303E+01 0.6754552E-02 -0.4969158E-02 0.1785394E-02
70 1.598404 -0.679964 0.000000 0.5902373E-02 0.2236040E-01 0.3889578E-03 0.5940797E+00 -0.1416175E+01 0.4280228E-02 -0.2970355E-02 0.1309873E-02
74 1.423001 0.614957 -0.909768 0.5949718E-02 0.2273385E-01 0.3840830E-03 0.5921534E+00 -0.1370231E+01 0.4349888E-02 -0.3016314E-02 0.1333574E-02
75 1.423001 0.614957 0.909768 0.5949718E-02 0.2273385E-01 0.3840830E-03 0.5921534E+00 -0.1370231E+01 0.4349888E-02 -0.3016314E-02 0.1333574E-02
77 0.972503 2.473456 -0.555454 0.2651140E-01 0.1021481E+00 0.1392752E-01 0.1590147E+01 -0.3441272E+01 0.2379263E-01 -0.2204822E-01 0.1744406E-02
78 0.972503 2.473456 0.555454 0.2651140E-01 0.1021481E+00 0.1392752E-01 0.1590147E+01 -0.3441272E+01 0.2379263E-01 -0.2204822E-01 0.1744406E-02
79 0.592095 3.419863 -0.000000 0.1272675E-01 0.6072828E-01 0.2108256E-02 0.7871989E+00 -0.1127259E+01 0.1211326E-01 -0.9044459E-02 0.3068805E-02
80 1.549565 -1.443931 1.701729 0.2173539E-01 0.8287806E-01 0.9848268E-02 0.1407514E+01 -0.6892479E+01 0.1867351E-01 -0.1662751E-01 0.2046003E-02
82 2.071903 -2.033733 0.000000 0.4442149E-02 0.1803230E-01 0.3855301E-03 0.4587230E+00 -0.4190398E+01 0.3350044E-02 -0.2192011E-02 0.1158032E-02
84 1.549565 -1.443931 -1.701729 0.2173539E-01 0.8287806E-01 0.9848268E-02 0.1407514E+01 -0.6892480E+01 0.1867351E-01 -0.1662751E-01 0.2046003E-02
89 -1.814288 0.264741 -1.747566 0.5236611E-02 0.1903891E-01 0.3762905E-03 0.5715511E+00 -0.2022078E+01 0.3626556E-02 -0.2493385E-02 0.1133171E-02
90 -1.814288 0.264741 1.747566 0.5236611E-02 0.1903891E-01 0.3762905E-03 0.5715511E+00 -0.2022078E+01 0.3626556E-02 -0.2493385E-02 0.1133171E-02
93 1.523196 -1.466790 2.880357 0.1204001E-01 0.5578281E-01 0.1959223E-02 0.7813111E+00 -0.1211875E+01 0.1111312E-01 -0.8280545E-02 0.2832579E-02
95 1.523196 -1.466790 -2.880357 0.1204001E-01 0.5578281E-01 0.1959223E-02 0.7813111E+00 -0.1211875E+01 0.1111312E-01 -0.8280545E-02 0.2832579E-02
97 3.019887 0.592978 0.000000 0.1309342E-01 0.6488197E-01 0.2875699E-02 0.7725219E+00 -0.1286864E+01 0.1290211E-01 -0.9583726E-02 0.3318383E-02
102 -1.865910 2.399269 0.000000 0.6824050E-02 0.2914107E-01 0.7421847E-03 0.5805567E+00 -0.1521936E+01 0.5561764E-02 -0.3838259E-02 0.1723504E-02
104 -1.533426 1.088484 -2.510741 0.7177656E-02 0.3166739E-01 0.8873747E-03 0.5811729E+00 -0.1575273E+01 0.6044740E-02 -0.4172634E-02 0.1872106E-02
105 -1.172584 1.375486 -0.698914 0.1193045E-01 0.4743052E-01 0.1917985E-02 0.9050032E+00 -0.1529464E+01 0.9693620E-02 -0.7529608E-02 0.2164011E-02
107 -1.172584 1.375486 0.698914 0.1193045E-01 0.4743052E-01 0.1917985E-02 0.9050032E+00 -0.1529464E+01 0.9693620E-02 -0.7529608E-02 0.2164011E-02
108 -1.533426 1.088484 2.510741 0.7177656E-02 0.3166739E-01 0.8873747E-03 0.5811729E+00 -0.1575273E+01 0.6044740E-02 -0.4172634E-02 0.1872106E-02
115 1.418809 -0.477059 -2.225921 0.2204617E-01 0.8291558E-01 0.9676806E-02 0.1440563E+01 -0.5385270E+01 0.1879614E-01 -0.1686339E-01 0.1932753E-02
116 1.418809 -0.477059 2.225921 0.2204617E-01 0.8291558E-01 0.9676806E-02 0.1440563E+01 -0.5385270E+01 0.1879614E-01 -0.1686339E-01 0.1932753E-02
142 0.471520 -1.746596 0.000000 0.9073807E-02 0.3682719E-01 0.1042952E-02 0.7386303E+00 -0.1405829E+01 0.7271269E-02 -0.5335739E-02 0.1935529E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
48 -0.687130 3.524832 -0.800467 0.1357199E+00 0.5265817E+00 0.9475170E+00 0.4690510E+01 0.3894362E-01 0.1906777E+00 -0.2497099E+00 -0.5903223E-01
49 -0.687130 3.524832 0.800467 0.1357199E+00 0.5265817E+00 0.9475170E+00 0.4690510E+01 0.3894362E-01 0.1906777E+00 -0.2497099E+00 -0.5903223E-01
50 -0.132570 2.293604 -0.843569 0.4882363E-01 0.1894478E+00 0.9112919E-01 0.2372323E+01 0.1185213E-01 0.5030093E-01 -0.5323992E-01 -0.2938989E-02
51 -0.710996 3.789150 -2.310272 0.2375751E+00 0.8838919E+00 0.3073811E+01 0.7104753E+01 0.5410144E-02 0.4089751E+00 -0.5969772E+00 -0.1880021E+00
52 -0.710996 3.789150 2.310272 0.2375751E+00 0.8838919E+00 0.3073811E+01 0.7104753E+01 0.5410144E-02 0.4089751E+00 -0.5969772E+00 -0.1880021E+00
53 -0.132570 2.293604 0.843569 0.4882363E-01 0.1894478E+00 0.9112919E-01 0.2372323E+01 0.1185213E-01 0.5030093E-01 -0.5323992E-01 -0.2938989E-02
57 0.149724 -1.172370 3.579161 0.1397092E+00 0.5352485E+00 0.1005372E+01 0.4842832E+01 0.4125410E-01 0.1972130E+00 -0.2606139E+00 -0.6340090E-01
59 0.149724 -1.172370 -3.579161 0.1397092E+00 0.5352485E+00 0.1005372E+01 0.4842832E+01 0.4125410E-01 0.1972130E+00 -0.2606139E+00 -0.6340090E-01
61 0.201594 -0.458692 -2.459307 0.4805653E-01 0.1883274E+00 0.9040246E-01 0.2324272E+01 0.1279407E-01 0.4962641E-01 -0.5217097E-01 -0.2544558E-02
62 0.201594 -0.458692 2.459307 0.4805653E-01 0.1883274E+00 0.9040246E-01 0.2324272E+01 0.1279407E-01 0.4962641E-01 -0.5217097E-01 -0.2544558E-02
65 0.053410 -0.418707 -0.666332 0.1724533E+00 0.4305653E+00 0.1054291E+01 0.8551194E+01 0.8840384E-02 0.2251712E+00 -0.3427011E+00 -0.1175299E+00
66 0.053410 -0.418707 0.666332 0.1724533E+00 0.4305653E+00 0.1054291E+01 0.8551194E+01 0.8840384E-02 0.2251712E+00 -0.3427011E+00 -0.1175299E+00
68 0.006454 0.002088 -4.571064 0.2285336E+00 0.8474188E+00 0.2823539E+01 0.6946486E+01 0.1782614E-01 0.3865108E+00 -0.5611668E+00 -0.1746561E+00
69 1.078789 -0.114195 -3.491325 0.8950150E-01 0.3624425E+00 0.3904229E+00 0.3404796E+01 0.6447496E-02 0.1118256E+00 -0.1330405E+00 -0.2121492E-01
72 1.078789 -0.114195 3.491325 0.8950150E-01 0.3624425E+00 0.3904229E+00 0.3404796E+01 0.6447496E-02 0.1118256E+00 -0.1330405E+00 -0.2121492E-01
81 1.527658 -2.705240 -1.969753 0.7818460E-01 0.3124793E+00 0.2843479E+00 0.3152540E+01 0.4494262E-02 0.9312586E-01 -0.1081319E+00 -0.1500604E-01
83 1.527658 -2.705240 1.969753 0.7818460E-01 0.3124793E+00 0.2843479E+00 0.3152540E+01 0.4494262E-02 0.9312586E-01 -0.1081319E+00 -0.1500604E-01
85 2.721603 1.884453 -0.700489 0.1708936E+00 0.7091646E+00 0.1669069E+01 0.5113787E+01 0.2619901E-01 0.2692990E+00 -0.3613068E+00 -0.9200782E-01
86 2.721603 1.884453 0.700489 0.1708936E+00 0.7091646E+00 0.1669069E+01 0.5113787E+01 0.2619901E-01 0.2692990E+00 -0.3613068E+00 -0.9200782E-01
87 3.246996 3.135865 0.000000 0.2361270E+00 0.8607194E+00 0.2989225E+01 0.7222060E+01 0.3472981E-03 0.4024602E+00 -0.5897406E+00 -0.1872803E+00
88 1.334176 2.038739 -0.000000 0.3962306E-01 0.1522858E+00 0.5525281E-01 0.2083853E+01 0.1675432E-01 0.3860353E-01 -0.3913559E-01 -0.5320667E-03
91 -0.198868 2.333757 2.352312 0.1482765E+00 0.6198675E+00 0.1230475E+01 0.4617796E+01 0.1440091E-01 0.2225788E+00 -0.2901907E+00 -0.6761193E-01
92 -0.198868 2.333757 -2.352312 0.1482765E+00 0.6198675E+00 0.1230475E+01 0.4617796E+01 0.1440091E-01 0.2225788E+00 -0.2901907E+00 -0.6761193E-01
98 2.981482 0.391777 1.592540 0.1064560E+00 0.4433278E+00 0.5975967E+00 0.3716820E+01 0.1850432E-01 0.1425450E+00 -0.1742581E+00 -0.3171308E-01
99 2.981482 0.391777 -1.592540 0.1064560E+00 0.4433278E+00 0.5975967E+00 0.3716820E+01 0.1850432E-01 0.1425450E+00 -0.1742581E+00 -0.3171308E-01
100 -1.930264 0.927292 -2.411238 0.7833448E-02 0.3055462E-01 0.1599596E-02 0.6968263E+00 0.1976973E+00 0.5979573E-02 -0.4320491E-02 0.1659083E-02
103 -1.930264 0.927292 2.411238 0.7833448E-02 0.3055462E-01 0.1599596E-02 0.6968263E+00 0.1976973E+00 0.5979573E-02 -0.4320491E-02 0.1659083E-02
109 -1.382683 2.598513 -1.631006 0.1449981E+00 0.5576709E+00 0.1099422E+01 0.4945066E+01 0.9297387E-01 0.2078501E+00 -0.2762825E+00 -0.6843241E-01
110 -1.382683 2.598513 1.631006 0.1449981E+00 0.5576709E+00 0.1099422E+01 0.4945066E+01 0.9297387E-01 0.2078501E+00 -0.2762825E+00 -0.6843241E-01
111 -0.487307 -3.147648 -1.740701 0.2289675E+00 0.8798205E+00 0.2913190E+01 0.6711851E+01 0.1213107E-01 0.3926877E+00 -0.5654204E+00 -0.1727326E+00
112 -0.487307 -3.147648 1.740701 0.2289675E+00 0.8798205E+00 0.2913190E+01 0.6711851E+01 0.1213107E-01 0.3926877E+00 -0.5654204E+00 -0.1727326E+00
113 0.374713 -2.535468 -2.762254 0.1322968E+00 0.5097161E+00 0.8955885E+00 0.4643733E+01 0.3887664E-01 0.1835771E+00 -0.2397251E+00 -0.5614805E-01
114 0.374713 -2.535468 2.762254 0.1322968E+00 0.5097161E+00 0.8955885E+00 0.4643733E+01 0.3887664E-01 0.1835771E+00 -0.2397251E+00 -0.5614805E-01
118 1.716332 -0.712408 -1.644682 0.2610799E-01 0.9580874E-01 0.1806518E-01 0.1652585E+01 0.1052523E+00 0.2256529E-01 -0.2117840E-01 0.1386891E-02
119 1.716332 -0.712408 1.644682 0.2610799E-01 0.9580874E-01 0.1806518E-01 0.1652585E+01 0.1052523E+00 0.2256529E-01 -0.2117840E-01 0.1386891E-02
120 0.006454 0.002088 4.571064 0.2285336E+00 0.8474188E+00 0.2823539E+01 0.6946486E+01 0.1782614E-01 0.3865108E+00 -0.5611668E+00 -0.1746561E+00
121 0.017073 0.820069 -3.245341 0.1253110E+00 0.5184880E+00 0.8532066E+00 0.4170518E+01 0.4335488E-02 0.1765131E+00 -0.2234043E+00 -0.4689114E-01
122 -0.053017 0.724467 -0.000000 0.1650165E+00 0.4080831E+00 0.9478206E+00 0.8383208E+01 0.5127630E-02 0.2105574E+00 -0.3190941E+00 -0.1085367E+00
123 0.017073 0.820069 3.245341 0.1253110E+00 0.5184880E+00 0.8532066E+00 0.4170518E+01 0.4335488E-02 0.1765131E+00 -0.2234043E+00 -0.4689114E-01
124 2.752447 -1.572289 -1.989680 0.1852917E+00 0.7163388E+00 0.1866104E+01 0.5793235E+01 0.4367884E-01 0.2923031E+00 -0.4055215E+00 -0.1132184E+00
125 2.752447 -1.572289 1.989680 0.1852917E+00 0.7163388E+00 0.1866104E+01 0.5793235E+01 0.4367884E-01 0.2923031E+00 -0.4055215E+00 -0.1132184E+00
126 -2.110882 0.892127 -0.732714 0.4190033E-01 0.1144650E+00 0.6789887E-01 0.3043005E+01 0.4494979E-02 0.3359075E-01 -0.3856523E-01 -0.4974486E-02
127 -2.110882 0.892127 0.732714 0.4190033E-01 0.1144650E+00 0.6789887E-01 0.3043005E+01 0.4494979E-02 0.3359075E-01 -0.3856523E-01 -0.4974486E-02
128 -0.964809 -0.224710 -3.456642 0.2266250E+00 0.8789177E+00 0.2865036E+01 0.6604571E+01 0.1566432E-01 0.3883560E+00 -0.5569826E+00 -0.1686266E+00
129 -0.964809 -0.224710 3.456642 0.2266250E+00 0.8789176E+00 0.2865036E+01 0.6604571E+01 0.1566432E-01 0.3883560E+00 -0.5569826E+00 -0.1686266E+00
130 0.439339 -1.898728 -1.597530 0.5124414E-01 0.2024153E+00 0.1065329E+00 0.2406819E+01 0.1737371E-01 0.5403493E-01 -0.5746603E-01 -0.3431100E-02
131 0.439339 -1.898728 1.597530 0.5124414E-01 0.2024153E+00 0.1065329E+00 0.2406819E+01 0.1737371E-01 0.5403493E-01 -0.5746603E-01 -0.3431100E-02
132 0.498336 3.294024 -1.508116 0.1495130E+00 0.5908371E+00 0.1192798E+01 0.4912209E+01 0.4177576E-01 0.2194027E+00 -0.2910960E+00 -0.7169338E-01
133 0.498336 3.294024 1.508116 0.1495130E+00 0.5908371E+00 0.1192798E+01 0.4912209E+01 0.4177576E-01 0.2194027E+00 -0.2910960E+00 -0.7169338E-01
134 1.881001 3.046383 -0.703976 0.1244471E+00 0.4945157E+00 0.8016045E+00 0.4322561E+01 0.2939561E-01 0.1714849E+00 -0.2193408E+00 -0.4785594E-01
135 1.881001 3.046383 0.703976 0.1244471E+00 0.4945157E+00 0.8016045E+00 0.4322561E+01 0.2939561E-01 0.1714849E+00 -0.2193408E+00 -0.4785594E-01
136 3.949278 -0.658235 -2.237490 0.2333342E+00 0.8352502E+00 0.2871213E+01 0.7296153E+01 0.2894277E-02 0.3931297E+00 -0.5774469E+00 -0.1843172E+00
137 3.949278 -0.658235 2.237490 0.2333342E+00 0.8352502E+00 0.2871213E+01 0.7296153E+01 0.2894277E-02 0.3931297E+00 -0.5774469E+00 -0.1843172E+00
138 3.171146 -0.741979 0.894582 0.1384596E+00 0.5871967E+00 0.1082199E+01 0.4348785E+01 0.1119303E-01 0.2042658E+00 -0.2617324E+00 -0.5746661E-01
139 2.522264 -0.332872 -2.698888 0.1762627E+00 0.6850803E+00 0.1683030E+01 0.5573642E+01 0.3557417E-01 0.2732797E+00 -0.3752894E+00 -0.1020097E+00
140 3.171146 -0.741979 -0.894582 0.1384596E+00 0.5871967E+00 0.1082199E+01 0.4348785E+01 0.1119303E-01 0.2042658E+00 -0.2617324E+00 -0.5746661E-01
141 2.522264 -0.332872 2.698888 0.1762627E+00 0.6850803E+00 0.1683030E+01 0.5573642E+01 0.3557417E-01 0.2732797E+00 -0.3752894E+00 -0.1020097E+00
143 0.689936 -3.173284 -0.877139 0.1385310E+00 0.5728666E+00 0.1060143E+01 0.4461403E+01 0.3596956E-02 0.2019690E+00 -0.2607213E+00 -0.5875230E-01
144 0.689936 -3.173284 0.877139 0.1385310E+00 0.5728666E+00 0.1060143E+01 0.4461403E+01 0.3596956E-02 0.2019690E+00 -0.2607213E+00 -0.5875230E-01
145 0.679459 -3.947250 2.218845 0.2278115E+00 0.8468406E+00 0.2808985E+01 0.6914663E+01 0.1700396E-01 0.3851241E+00 -0.5585381E+00 -0.1734140E+00
146 0.679459 -3.947250 -2.218845 0.2278115E+00 0.8468406E+00 0.2808985E+01 0.6914663E+01 0.1700396E-01 0.3851241E+00 -0.5585381E+00 -0.1734140E+00
147 -2.217609 1.524160 -1.211798 0.3106438E+00 -0.1561158E+01 0.5360663E+01 -0.6289326E+01 0.1552917E-02 0.1489167E+00 -0.6881229E+00 -0.5392062E+00
148 -2.217609 1.524160 1.211798 0.3106438E+00 -0.1561158E+01 0.5360663E+01 -0.6289326E+01 0.1552917E-02 0.1489167E+00 -0.6881229E+00 -0.5392062E+00
149 -1.127834 -0.049845 0.000000 0.1933690E+00 0.5095478E+00 0.1371238E+01 0.8744595E+01 0.6136011E-02 0.2705825E+00 -0.4137780E+00 -0.1431955E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 1.162882 1.000232 1.631087 0.3969065E-02 0.1614493E-01 0.1086549E-03 0.4246755E+00 -0.2585973E+00 0.2976504E-02 -0.1916774E-02 0.1059730E-02
55 1.162882 1.000232 -1.631087 0.3969065E-02 0.1614493E-01 0.1086549E-03 0.4246755E+00 -0.2585973E+00 0.2976504E-02 -0.1916774E-02 0.1059730E-02
71 1.738589 0.270303 -0.000000 0.3730299E-02 0.1430020E-01 0.8526486E-04 0.4323584E+00 -0.4121845E+00 0.2640983E-02 -0.1706917E-02 0.9340660E-03
73 -1.138585 0.609544 1.773838 0.4317013E-02 0.1675481E-01 0.1132703E-03 0.4707381E+00 -0.4890616E+00 0.3121098E-02 -0.2053494E-02 0.1067604E-02
76 -1.138585 0.609544 -1.773838 0.4317013E-02 0.1675481E-01 0.1132703E-03 0.4707381E+00 -0.4890616E+00 0.3121098E-02 -0.2053494E-02 0.1067604E-02
94 1.615684 -1.581588 0.000000 0.3761403E-02 0.1539936E-01 0.1085366E-03 0.4070931E+00 -0.1515235E+00 0.2827766E-02 -0.1805694E-02 0.1022073E-02
96 1.357718 -1.343359 -2.611992 0.1159503E-01 0.5258152E-01 0.1090022E-02 0.7784542E+00 -0.5477577E+00 0.1046910E-01 -0.7792818E-02 0.2676281E-02
101 -1.562198 2.003535 0.000000 0.6342957E-02 0.2708051E-01 0.3597881E-03 0.5530647E+00 -0.6175203E+00 0.5137471E-02 -0.3504815E-02 0.1632656E-02
106 0.556924 3.215096 0.000000 0.1261139E-01 0.5902921E-01 0.1484133E-02 0.7976597E+00 -0.7909296E+00 0.1180009E-01 -0.8842869E-02 0.2957217E-02
117 1.357718 -1.343359 2.611992 0.1159503E-01 0.5258152E-01 0.1090022E-02 0.7784542E+00 -0.5477577E+00 0.1046910E-01 -0.7792818E-02 0.2676281E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 130 1 13 2.358852 2.360458 27
2 143 1 24 1.943536 1.943875 23
3 111 1 26 1.760859 1.760887 22
4 81 1 33 2.185777 2.186295 25
5 113 1 39 1.974740 1.975309 23
6 146 1 41 1.763160 1.763177 21
7 68 2 5 1.761902 1.761922 21
8 53 3 15 2.389123 2.390771 27
9 110 3 23 1.941915 1.943339 23
10 91 3 25 1.917399 1.917900 25
11 49 3 34 1.965883 1.966417 23
12 133 3 40 1.925130 1.925627 23
13 52 3 43 1.746493 1.746502 23
14 119 4 16 2.660583 2.662091 29
15 138 4 22 1.943012 1.943406 23
16 98 4 27 2.048918 2.049290 24
17 125 4 35 1.841878 1.842200 23
18 141 4 38 1.861345 1.861757 22
19 137 4 44 1.754505 1.754526 23
20 61 5 13 2.387270 2.389124 27
21 121 5 18 1.983221 1.983511 23
22 128 5 28 1.764759 1.764801 21
23 69 5 29 2.130312 2.130823 25
24 59 5 39 1.953382 1.953937 24
25 87 6 8 1.749573 1.749583 23
26 88 6 15 2.469762 2.471299 29
27 85 6 20 1.863808 1.864240 23
28 86 6 27 1.863808 1.864236 22
29 134 6 31 1.998298 1.998855 23
30 135 6 40 1.998298 1.998855 23
31 120 7 9 1.761902 1.761929 25
32 62 7 16 2.387270 2.389123 27
33 129 7 19 1.764759 1.764803 21
34 123 7 25 1.983221 1.983510 23
35 57 7 32 1.953382 1.953937 24
36 72 7 38 2.130312 2.130821 25
37 131 10 16 2.358852 2.360456 27
38 112 10 17 1.760859 1.760886 22
39 144 10 24 1.943536 1.943874 23
40 114 10 32 1.974740 1.975321 25
41 83 10 35 2.185777 2.186294 25
42 145 10 37 1.763160 1.763177 21
43 118 11 13 2.660583 2.662091 29
44 99 11 20 2.048918 2.049289 24
45 140 11 22 1.943012 1.943406 23
46 139 11 29 1.861345 1.861757 22
47 124 11 33 1.841878 1.842200 23
48 136 11 42 1.754505 1.754528 23
49 50 12 15 2.389123 2.390770 27
50 92 12 18 1.917399 1.917899 24
51 109 12 21 1.941915 1.943340 23
52 51 12 30 1.746493 1.746500 22
53 132 12 31 1.925130 1.925684 25
54 48 12 34 1.965883 1.966418 23
55 65 13 36 1.732457 1.732519 24
56 149 14 36 1.682561 1.682651 21
57 127 14 45 1.759095 1.765168 25
58 126 14 46 1.759095 1.765167 25
59 122 15 36 1.752089 1.752096 21
60 66 16 36 1.732457 1.732519 21
61 103 19 23 3.063608 3.070784 33
62 100 21 28 3.063608 3.070784 33
63 147 21 46 1.003780 1.003862 17
64 148 23 45 1.003780 1.003862 18

Timing

Factor
Cpu 15755.30
System 765.50
Elapsed 16904.08


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