GENERAL INFO

Title: /AsW As01W11O39-0H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115336
Program: ADF 2019
Author: Buils, Jordi
Formula: AsO39W11
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 0.62
System 0.04
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 1.20
System 0.02
Elapsed 1.26

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -379.5867 eV
Kinetic Energy 410.3444 eV
Coulomb (Steric+OrbInt) Energy -24.5693 eV
XC Energy -402.6011 eV
Solvation -58.2994 eV
Total Bonding Energy -454.7122 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000063870
Orthogonalized Fragments: 0.00046219002056
SCF: 0.00033913425691

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
1.70799718 2.68154880 -0.00000000 3.17930155

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.46026093 -2.08775002 0.00000000 15.08466223 0.00000000 8.37559870

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.568944 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.567 41.761 228.662 319.989
Internal Energy (kcal.mol-1): 0.889 0.889 118.896 120.673
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 213.944 219.905
G (kJ.mol-1 // kcal.mol-1) -43764.8 // -10460

QTAIM

Geometry in the CP search

Atom x y z
W 0.116530 -0.014082 3.552327
W 0.116530 -0.014082 -3.552327
W -0.107618 3.614556 0.000000
W 2.560975 -1.830642 1.853955
W 2.586646 1.748293 -1.887030
W -2.561069 1.847205 -1.715315
W -2.556598 -2.049745 1.721980
W -2.556598 -2.049745 -1.721980
W -2.561069 1.847205 1.715315
W 2.586646 1.748293 1.887030
W 2.560975 -1.830642 -1.853955
As -0.083398 -0.130412 0.000000
O 0.959593 -0.090796 1.361721
O -1.071870 -1.505007 0.000000
O 0.959593 -0.090796 -1.361721
O -0.973255 1.344638 0.000000
O -2.998260 0.080114 1.571238
O 3.085682 -1.569798 0.000000
O -2.998260 0.080114 -1.571238
O 3.047008 1.729336 0.000000
O 1.430655 -3.123841 -1.514978
O 1.140880 2.941295 1.304873
O -1.150927 -1.295132 -2.897423
O -1.126736 1.344012 2.927622
O -1.126736 1.344012 -2.927622
O -1.150927 -1.295132 2.897423
O 1.140880 2.941295 -1.304873
O 1.430655 -3.123841 1.514978
O 3.439165 0.122320 2.140035
O -3.479193 -2.178330 0.000000
O 3.439165 0.122320 -2.140035
O -3.413239 2.258644 0.000000
O 1.484158 1.388754 3.458657
O 1.564999 -1.287825 -3.505625
O -1.480230 3.503926 1.343088
O -1.896116 -3.677178 -1.739790
O -1.896116 -3.677178 1.739790
O -1.480230 3.503926 -1.343088
O 1.564999 -1.287825 3.505625
O 1.484158 1.388754 -3.458657
O -0.214885 -0.008304 5.265307
O 3.946916 -2.663965 -2.542847
O -0.214885 -0.008304 -5.265307
O 0.238115 5.327309 0.000000
O 3.946916 -2.663965 2.542847
O 3.736342 2.891004 -2.534465
O -3.749662 2.506780 -2.818849
O -3.923923 -2.215248 2.815525
O -3.923923 -2.215248 -2.815525
O -3.749662 2.506780 2.818849
O 3.736342 2.891004 2.534465

Total CPs

Type CP Number
3,-3 51
3,+1 39
3,-1 77
3,+3 12

CP type: (3,-3) Atom

CP # x y z rho
1 0.116530 -0.014082 3.552327 0.4361414E+07
2 0.116530 -0.014082 -3.552327 0.4361414E+07
3 -0.107618 3.614556 0.000000 0.4361415E+07
4 2.560975 -1.830642 1.853955 0.4361415E+07
5 2.586646 1.748293 -1.887030 0.4361415E+07
6 -2.561069 1.847205 -1.715315 0.4361414E+07
7 -2.556598 -2.049745 1.721980 0.4361415E+07
8 -2.556598 -2.049745 -1.721980 0.4361415E+07
9 -2.561069 1.847205 1.715315 0.4361414E+07
10 2.586646 1.748293 1.887030 0.4361415E+07
11 2.560975 -1.830642 -1.853955 0.4361415E+07
12 -0.083398 -0.130412 0.000000 0.4276090E+05
13 0.959593 -0.090796 1.361721 0.3190264E+03
14 -1.071870 -1.505007 0.000000 0.3190825E+03
15 0.959593 -0.090796 -1.361721 0.3190264E+03
16 -0.973255 1.344638 0.000000 0.3190110E+03
17 -2.998260 0.080114 1.571238 0.3189995E+03
18 3.085682 -1.569798 0.000000 0.3188086E+03
19 -2.998260 0.080114 -1.571238 0.3189995E+03
20 3.047008 1.729336 0.000000 0.3188423E+03
21 1.430655 -3.123841 -1.514978 0.3193256E+03
22 1.140880 2.941295 1.304873 0.3188679E+03
23 -1.150927 -1.295132 -2.897423 0.3188280E+03
24 -1.126736 1.344012 2.927622 0.3188576E+03
25 -1.126736 1.344012 -2.927622 0.3188576E+03
26 -1.150927 -1.295132 2.897423 0.3188280E+03
27 1.140880 2.941295 -1.304873 0.3188679E+03
28 1.430655 -3.123841 1.514978 0.3193256E+03
29 3.439165 0.122320 2.140035 0.3190157E+03
30 -3.479193 -2.178330 0.000000 0.3188824E+03
31 3.439165 0.122320 -2.140035 0.3190157E+03
32 -3.413239 2.258644 0.000000 0.3189282E+03
33 1.484158 1.388754 3.458657 0.3189235E+03
34 1.564999 -1.287825 -3.505625 0.3189252E+03
35 -1.480230 3.503926 1.343088 0.3189457E+03
36 -1.896116 -3.677178 -1.739790 0.3192607E+03
37 -1.896116 -3.677178 1.739790 0.3192607E+03
38 -1.480230 3.503926 -1.343088 0.3189457E+03
39 1.564999 -1.287825 3.505625 0.3189252E+03
40 1.484158 1.388754 -3.458657 0.3189235E+03
41 -0.214885 -0.008304 5.265307 0.3192891E+03
42 3.946916 -2.663965 -2.542847 0.3192292E+03
43 -0.214885 -0.008304 -5.265307 0.3192891E+03
44 0.238115 5.327309 0.000000 0.3192670E+03
45 3.946916 -2.663965 2.542847 0.3192292E+03
46 3.736342 2.891004 -2.534465 0.3192752E+03
47 -3.749662 2.506780 -2.818849 0.3192576E+03
48 -3.923923 -2.215248 2.815525 0.3192323E+03
49 -3.923923 -2.215248 -2.815525 0.3192323E+03
50 -3.749662 2.506780 2.818849 0.3192575E+03
51 3.736342 2.891004 2.534465 0.3192752E+03

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
52 -2.177101 1.755981 0.000000 0.2752126E-01 0.1080131E+00 0.1654214E-01 0.1600481E+01 -0.5149750E+01 0.2520522E-01 -0.2340717E-01 0.1798054E-02
56 -2.973102 -0.435618 -0.000000 0.5837040E-02 0.2400164E-01 0.4397967E-03 0.5432837E+00 -0.1351723E+01 0.4543594E-02 -0.3086778E-02 0.1456816E-02
58 -1.684143 -0.069046 -0.742442 0.9754612E-02 0.3683413E-01 0.1218370E-02 0.8331299E+00 -0.1605919E+01 0.7417672E-02 -0.5626812E-02 0.1790860E-02
60 -1.684143 -0.069046 0.742442 0.9754612E-02 0.3683413E-01 0.1218370E-02 0.8331299E+00 -0.1605919E+01 0.7417672E-02 -0.5626812E-02 0.1790860E-02
61 -1.744628 0.014372 -2.429672 0.1182009E-01 0.5805539E-01 0.2282554E-02 0.7280124E+00 -0.1279480E+01 0.1143694E-01 -0.8360036E-02 0.3076906E-02
62 -1.744628 0.014372 2.429672 0.1182009E-01 0.5805539E-01 0.2282554E-02 0.7280124E+00 -0.1279480E+01 0.1143694E-01 -0.8360036E-02 0.3076906E-02
64 -2.896559 0.354242 -0.000000 0.6810910E-02 0.2835922E-01 0.9389473E-03 0.5946492E+00 -0.3623804E+01 0.5429194E-02 -0.3768584E-02 0.1660610E-02
67 -1.227663 2.381888 -0.676031 0.2718385E-01 0.1090430E+00 0.1708976E-01 0.1553103E+01 -0.6359384E+01 0.2523030E-01 -0.2319984E-01 0.2030458E-02
68 -1.227663 2.381888 0.676031 0.2718385E-01 0.1090430E+00 0.1708976E-01 0.1553103E+01 -0.6359384E+01 0.2523030E-01 -0.2319984E-01 0.2030458E-02
71 -0.179754 2.226394 -1.939577 0.5899658E-02 0.2463426E-01 0.6634463E-03 0.5388298E+00 -0.2413467E+01 0.4658781E-02 -0.3158995E-02 0.1499786E-02
72 -1.997184 2.882468 0.000000 0.1269068E-01 0.5976989E-01 0.2023999E-02 0.7960469E+00 -0.1119051E+01 0.1194413E-01 -0.8945793E-02 0.2998339E-02
73 -0.179754 2.226394 1.939577 0.5899658E-02 0.2463426E-01 0.6634463E-03 0.5388298E+00 -0.2413467E+01 0.4658781E-02 -0.3158995E-02 0.1499786E-02
77 1.696555 0.732203 -0.000000 0.6807463E-02 0.2643380E-01 0.5270995E-03 0.6374251E+00 -0.1385496E+01 0.5107698E-02 -0.3606947E-02 0.1500751E-02
83 -0.602766 -0.840816 -1.508244 0.9860462E-02 0.3791014E-01 0.1261503E-02 0.8241758E+00 -0.1570091E+01 0.7620216E-02 -0.5762897E-02 0.1857319E-02
84 0.528952 1.492998 0.841960 0.7649770E-02 0.3004700E-01 0.6906028E-03 0.6811238E+00 -0.1400925E+01 0.5860571E-02 -0.4209394E-02 0.1651178E-02
87 0.528952 1.492998 -0.841960 0.7649770E-02 0.3004700E-01 0.6906028E-03 0.6811238E+00 -0.1400925E+01 0.5860571E-02 -0.4209394E-02 0.1651178E-02
88 -0.602766 -0.840816 1.508244 0.9860462E-02 0.3791014E-01 0.1261503E-02 0.8241758E+00 -0.1570091E+01 0.7620216E-02 -0.5762897E-02 0.1857319E-02
96 1.762347 2.509855 0.000000 0.1255822E-01 0.6320351E-01 0.2653096E-02 0.7397508E+00 -0.1243937E+01 0.1248204E-01 -0.9163197E-02 0.3318840E-02
98 1.728283 -2.801003 0.000000 0.7139907E-02 0.3204306E-01 0.1060450E-02 0.5693335E+00 -0.1967258E+01 0.6100643E-02 -0.4190521E-02 0.1910122E-02
101 3.006830 0.075183 -0.182560 0.5118571E-02 0.2072382E-01 0.5127723E-03 0.5055039E+00 -0.3942827E+01 0.3890469E-02 -0.2599983E-02 0.1290486E-02
102 3.006830 0.075183 0.182560 0.5118571E-02 0.2072382E-01 0.5127723E-03 0.5055039E+00 -0.3942827E+01 0.3890469E-02 -0.2599983E-02 0.1290486E-02
116 1.683967 -0.779747 0.000000 0.8576306E-02 0.3461225E-01 0.9061527E-03 0.7154026E+00 -0.1388806E+01 0.6800445E-02 -0.4947828E-02 0.1852617E-02
118 -0.536475 0.750920 1.550396 0.8798857E-02 0.3409992E-01 0.9087362E-03 0.7578274E+00 -0.1421059E+01 0.6760063E-02 -0.4995147E-02 0.1764916E-02
121 -0.536475 0.750920 -1.550396 0.8798857E-02 0.3409992E-01 0.9087362E-03 0.7578274E+00 -0.1421059E+01 0.6760063E-02 -0.4995147E-02 0.1764916E-02
124 -0.258330 -2.646093 -1.848305 0.2780606E-02 0.1089269E-01 0.9747516E-04 0.3478379E+00 -0.1412595E+01 0.1973319E-02 -0.1223465E-02 0.7498540E-03
125 -0.258330 -2.646093 1.848305 0.2780606E-02 0.1089269E-01 0.9747516E-04 0.3478379E+00 -0.1412595E+01 0.1973319E-02 -0.1223465E-02 0.7498540E-03
128 0.177392 1.983121 -2.195332 0.5917043E-02 0.2459213E-01 0.6813974E-03 0.5424064E+00 -0.2658456E+01 0.4654478E-02 -0.3160922E-02 0.1493556E-02
129 0.177392 1.983121 2.195332 0.5917043E-02 0.2459213E-01 0.6813974E-03 0.5424064E+00 -0.2658456E+01 0.4654478E-02 -0.3160922E-02 0.1493556E-02
133 2.038188 0.026190 2.824890 0.1209655E-01 0.5691668E-01 0.1837319E-02 0.7717490E+00 -0.1112268E+01 0.1131634E-01 -0.8403506E-02 0.2912832E-02
134 2.038188 0.026190 -2.824890 0.1209655E-01 0.5691668E-01 0.1837319E-02 0.7717490E+00 -0.1112268E+01 0.1131634E-01 -0.8403506E-02 0.2912832E-02
135 2.192258 -0.218517 -1.727655 0.2475695E-01 0.9571005E-01 0.1213975E-01 0.1514087E+01 -0.3375813E+01 0.2198973E-01 -0.2005195E-01 0.1937781E-02
136 2.192258 -0.218517 1.727655 0.2475695E-01 0.9571005E-01 0.1213975E-01 0.1514087E+01 -0.3375813E+01 0.2198973E-01 -0.2005195E-01 0.1937781E-02
137 -0.297024 -2.707207 -1.277757 0.2761024E-02 0.1086318E-01 0.8691101E-04 0.3446990E+00 -0.1284654E+01 0.1966551E-02 -0.1217309E-02 0.7492428E-03
138 -0.297024 -2.707207 1.277757 0.2761024E-02 0.1086318E-01 0.8691101E-04 0.3446990E+00 -0.1284654E+01 0.1966551E-02 -0.1217309E-02 0.7492428E-03
140 -2.249373 -1.826662 0.000000 0.3139442E-01 0.1331847E+00 0.2632299E-01 0.1616514E+01 -0.1169697E+02 0.3116808E-01 -0.2903998E-01 0.2128102E-02
144 1.410242 -0.826288 -2.274655 0.2923769E-01 0.1151895E+00 0.1785281E-01 0.1659990E+01 -0.3480274E+01 0.2716547E-01 -0.2553357E-01 0.1631899E-02
145 1.410242 -0.826288 2.274655 0.2923769E-01 0.1151895E+00 0.1785281E-01 0.1659990E+01 -0.3480274E+01 0.2716547E-01 -0.2553357E-01 0.1631899E-02
158 1.369481 0.748355 2.251674 0.2566638E-01 0.9817014E-01 0.1267327E-01 0.1567623E+01 -0.3253516E+01 0.2277393E-01 -0.2100532E-01 0.1768605E-02
159 1.369481 0.748355 -2.251674 0.2566638E-01 0.9817014E-01 0.1267327E-01 0.1567623E+01 -0.3253516E+01 0.2277393E-01 -0.2100532E-01 0.1768605E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
53 -3.295432 -2.138305 -2.311585 0.2307100E+00 0.8553119E+00 0.2881313E+01 0.6991966E+01 0.2182727E-01 0.3917317E+00 -0.5696353E+00 -0.1779037E+00
54 -3.295432 -2.138305 2.311585 0.2307100E+00 0.8553119E+00 0.2881313E+01 0.6991966E+01 0.2182727E-01 0.3917317E+00 -0.5696353E+00 -0.1779037E+00
55 -1.778018 -1.733364 -0.843275 0.5313616E-01 0.2131617E+00 0.1189069E+00 0.2427845E+01 0.1936484E-01 0.5709043E-01 -0.6089044E-01 -0.3800007E-02
57 -1.778018 -1.733364 0.843275 0.5313616E-01 0.2131617E+00 0.1189069E+00 0.2427845E+01 0.1936484E-01 0.5709043E-01 -0.6089044E-01 -0.3800007E-02
66 -1.733026 1.565679 -0.838919 0.4760382E-01 0.1907858E+00 0.8966114E-01 0.2258414E+01 0.1793277E-01 0.4975068E-01 -0.5180492E-01 -0.2054240E-02
69 -1.733026 1.565679 0.838919 0.4760382E-01 0.1907858E+00 0.8966114E-01 0.2258414E+01 0.1793277E-01 0.4975068E-01 -0.5180492E-01 -0.2054240E-02
70 -1.794216 1.570070 -2.349094 0.1388155E+00 0.5756715E+00 0.1066540E+01 0.4454873E+01 0.9679698E-02 0.2028012E+00 -0.2616846E+00 -0.5888334E-01
74 0.009842 2.094693 -2.072428 0.5964672E-02 0.2402928E-01 0.8203323E-03 0.5625789E+00 0.2441810E+01 0.4568144E-02 -0.3128970E-02 0.1439175E-02
75 -0.531911 2.429582 0.000000 0.4283808E-01 0.1721462E+00 0.6983897E-01 0.2099418E+01 0.1547779E-01 0.4374966E-01 -0.4446276E-01 -0.7131030E-03
76 0.009842 2.094693 2.072428 0.5964672E-02 0.2402928E-01 0.8203323E-03 0.5625789E+00 0.2441810E+01 0.4568144E-02 -0.3128970E-02 0.1439175E-02
78 -0.838673 3.536205 -0.711345 0.1505710E+00 0.5906872E+00 0.1202402E+01 0.4971544E+01 0.4069779E-01 0.2208073E+00 -0.2939429E+00 -0.7313554E-01
79 -0.838673 3.536205 0.711345 0.1505710E+00 0.5906872E+00 0.1202402E+01 0.4971544E+01 0.4069779E-01 0.2208073E+00 -0.2939429E+00 -0.7313554E-01
80 0.888233 -0.688112 -3.506480 0.1478965E+00 0.5855293E+00 0.1160759E+01 0.4867746E+01 0.6727179E-01 0.2163469E+00 -0.2863114E+00 -0.6996455E-01
81 2.026897 -1.527779 -2.715925 0.1232754E+00 0.4716821E+00 0.7638638E+00 0.4460920E+01 0.2578885E-01 0.1662860E+00 -0.2146515E+00 -0.4836551E-01
82 0.525592 -0.053413 -2.405341 0.5273661E-01 0.2125823E+00 0.1151934E+00 0.2404029E+01 0.1430872E-01 0.5672430E-01 -0.6030303E-01 -0.3578729E-02
85 0.416197 -0.112526 -0.656936 0.1791497E+00 0.4679576E+00 0.1203408E+01 0.8383655E+01 0.3477162E-02 0.2414594E+00 -0.3659294E+00 -0.1244700E+00
86 0.416197 -0.112526 0.656936 0.1791497E+00 0.4679576E+00 0.1203408E+01 0.8383655E+01 0.3477162E-02 0.2414594E+00 -0.3659294E+00 -0.1244700E+00
89 0.525592 -0.053413 2.405341 0.5273661E-01 0.2125823E+00 0.1151934E+00 0.2404029E+01 0.1430872E-01 0.5672430E-01 -0.6030303E-01 -0.3578729E-02
90 2.026897 -1.527779 2.715925 0.1232754E+00 0.4716821E+00 0.7638638E+00 0.4460920E+01 0.2578885E-01 0.1662860E+00 -0.2146515E+00 -0.4836551E-01
91 0.888233 -0.688112 3.506480 0.1478965E+00 0.5855293E+00 0.1160759E+01 0.4867746E+01 0.6727179E-01 0.2163469E+00 -0.2863114E+00 -0.6996455E-01
92 0.843351 0.726383 -3.481802 0.1365302E+00 0.5349148E+00 0.9685675E+00 0.4663478E+01 0.3904285E-01 0.1930926E+00 -0.2524565E+00 -0.5936391E-01
94 0.843351 0.726383 3.481802 0.1365302E+00 0.5349148E+00 0.9685675E+00 0.4663478E+01 0.3904285E-01 0.1930926E+00 -0.2524565E+00 -0.5936391E-01
95 1.814937 2.371055 -1.565750 0.1322405E+00 0.5602161E+00 0.9741716E+00 0.4222132E+01 0.9047614E-02 0.1919238E+00 -0.2437935E+00 -0.5186975E-01
97 1.814937 2.371055 1.565750 0.1322405E+00 0.5602161E+00 0.9741716E+00 0.4222132E+01 0.9047614E-02 0.1919238E+00 -0.2437935E+00 -0.5186975E-01
99 1.948742 -2.527992 -1.671578 0.2355325E+00 0.9042268E+00 0.3093482E+01 0.6845742E+01 0.1506324E-01 0.4086255E+00 -0.5911942E+00 -0.1825688E+00
100 1.948742 -2.527992 1.671578 0.2355325E+00 0.9042268E+00 0.3093482E+01 0.6845742E+01 0.1506324E-01 0.4086255E+00 -0.5911942E+00 -0.1825688E+00
103 3.028561 0.869717 -2.015932 0.1802257E+00 0.7049818E+00 0.1770625E+01 0.5620780E+01 0.4799460E-01 0.2826031E+00 -0.3889608E+00 -0.1063577E+00
104 3.028561 0.869717 2.015932 0.1802257E+00 0.7049818E+00 0.1770625E+01 0.5620780E+01 0.4799460E-01 0.2826031E+00 -0.3889608E+00 -0.1063577E+00
105 3.309357 -2.280445 -2.226635 0.2311723E+00 0.8494618E+00 0.2873528E+01 0.7063649E+01 0.1821598E-01 0.3915894E+00 -0.5708135E+00 -0.1792240E+00
106 3.309357 -2.280445 2.226635 0.2311723E+00 0.8494618E+00 0.2873528E+01 0.7063649E+01 0.1821598E-01 0.3915894E+00 -0.5708135E+00 -0.1792240E+00
107 1.504109 -3.038929 -0.000000 0.7393042E-02 0.3032942E-01 0.1548802E-02 0.6374622E+00 0.6144699E+00 0.5860480E-02 -0.4138606E-02 0.1721874E-02
108 -2.774657 -0.927553 -1.638631 0.7706238E-01 0.3248982E+00 0.2948020E+00 0.2959851E+01 0.5673464E-02 0.9421847E-01 -0.1072124E+00 -0.1299391E-01
109 -2.774657 -0.927553 1.638631 0.7706238E-01 0.3248982E+00 0.2948020E+00 0.2959851E+01 0.5673464E-02 0.9421847E-01 -0.1072124E+00 -0.1299391E-01
110 -2.914378 0.223480 -0.000000 0.6823100E-02 0.2756012E-01 0.1071059E-02 0.6137173E+00 0.2579817E+01 0.5298108E-02 -0.3706187E-02 0.1591921E-02
111 -3.203070 2.203728 -2.310657 0.2352904E+00 0.8675077E+00 0.2985953E+01 0.7123285E+01 0.7428874E-02 0.4020640E+00 -0.5872510E+00 -0.1851870E+00
112 -3.203070 2.203728 2.310657 0.2352904E+00 0.8675077E+00 0.2985953E+01 0.7123285E+01 0.7428874E-02 0.4020640E+00 -0.5872510E+00 -0.1851870E+00
114 -1.977688 2.711931 1.506162 0.1202467E+00 0.4778992E+00 0.7396783E+00 0.4224077E+01 0.2017218E-01 0.1637617E+00 -0.2080485E+00 -0.4428686E-01
115 -1.977688 2.711931 -1.506162 0.1202467E+00 0.4778992E+00 0.7396783E+00 0.4224077E+01 0.2017218E-01 0.1637617E+00 -0.2080485E+00 -0.4428686E-01
117 -0.513377 0.578561 -0.000000 0.1762300E+00 0.4535122E+00 0.1138760E+01 0.8416996E+01 0.5040426E-02 0.2346358E+00 -0.3558935E+00 -0.1212577E+00
119 -0.545944 0.698754 3.204909 0.1388695E+00 0.5788135E+00 0.1064962E+01 0.4433560E+01 0.7032318E-02 0.2033941E+00 -0.2620848E+00 -0.5869073E-01
120 -0.545944 0.698754 -3.204909 0.1388695E+00 0.5788135E+00 0.1064962E+01 0.4433560E+01 0.7032318E-02 0.2033941E+00 -0.2620848E+00 -0.5869073E-01
127 1.989314 1.546096 -2.708934 0.1392402E+00 0.5450739E+00 0.1012726E+01 0.4728961E+01 0.3330665E-01 0.1982470E+00 -0.2602256E+00 -0.6197856E-01
130 1.989314 1.546096 2.708934 0.1392402E+00 0.5450739E+00 0.1012726E+01 0.4728961E+01 0.3330665E-01 0.1982470E+00 -0.2602256E+00 -0.6197856E-01
131 3.208278 2.365519 -2.237518 0.2388344E+00 0.8624189E+00 0.3039448E+01 0.7346091E+01 0.6421999E-02 0.4077118E+00 -0.5998189E+00 -0.1921071E+00
132 3.208278 2.365519 2.237518 0.2388344E+00 0.8624189E+00 0.3039448E+01 0.7346091E+01 0.6421999E-02 0.4077118E+00 -0.5998189E+00 -0.1921071E+00
139 -1.810065 -1.638126 -2.333299 0.1253934E+00 0.5206133E+00 0.8579317E+00 0.4158043E+01 0.1447546E-01 0.1769661E+00 -0.2237788E+00 -0.4681275E-01
141 -1.810065 -1.638126 2.333299 0.1253934E+00 0.5206133E+00 0.8579317E+00 0.4158043E+01 0.1447546E-01 0.1769661E+00 -0.2237788E+00 -0.4681275E-01
142 -0.228594 -3.348301 -1.617366 0.3560729E-02 0.1329055E-01 0.3142517E-03 0.4304955E+00 0.2015661E+00 0.2453488E-02 -0.1584339E-02 0.8691488E-03
143 -0.228594 -3.348301 1.617366 0.3560729E-02 0.1329055E-01 0.3142517E-03 0.4304955E+00 0.2015661E+00 0.2453488E-02 -0.1584339E-02 0.8691488E-03
146 1.740325 0.808492 -1.598519 0.3581365E-01 0.1396872E+00 0.4332428E-01 0.1919571E+01 0.4686368E-01 0.3445368E-01 -0.3398556E-01 0.4681238E-03
147 1.740325 0.808492 1.598519 0.3581365E-01 0.1396872E+00 0.4332428E-01 0.1919571E+01 0.4686368E-01 0.3445368E-01 -0.3398556E-01 0.4681238E-03
148 3.006173 0.076509 0.000000 0.5131923E-02 0.2044815E-01 0.5689680E-03 0.5145481E+00 0.5220764E+01 0.3846423E-02 -0.2580809E-02 0.1265614E-02
149 -3.028070 -2.110469 -0.799369 0.1380304E+00 0.5260138E+00 0.9767201E+00 0.4829557E+01 0.4480616E-01 0.1935195E+00 -0.2555356E+00 -0.6201608E-01
150 -3.028070 -2.110469 0.799369 0.1380304E+00 0.5260138E+00 0.9767201E+00 0.4829557E+01 0.4480616E-01 0.1935195E+00 -0.2555356E+00 -0.6201608E-01
151 -1.794216 1.570070 2.349094 0.1388155E+00 0.5756715E+00 0.1066540E+01 0.4454873E+01 0.9679698E-02 0.2028012E+00 -0.2616846E+00 -0.5888334E-01
152 -0.560522 -0.687031 -3.189860 0.1475037E+00 0.6269738E+00 0.1233793E+01 0.4525869E+01 0.1930897E-01 0.2227290E+00 -0.2887146E+00 -0.6598556E-01
153 -0.565900 -0.791522 -0.000000 0.1880699E+00 0.5020534E+00 0.1343773E+01 0.8473482E+01 0.2795942E-01 0.2609314E+00 -0.3963495E+00 -0.1354181E+00
154 -0.560522 -0.687031 3.189860 0.1475037E+00 0.6269738E+00 0.1233793E+01 0.4525869E+01 0.1930897E-01 0.2227290E+00 -0.2887146E+00 -0.6598556E-01
155 0.078535 4.539914 0.000000 0.2375770E+00 0.8672431E+00 0.3028674E+01 0.7241242E+01 0.9079356E-03 0.4062037E+00 -0.5955967E+00 -0.1893930E+00
160 3.007171 -0.797124 1.996974 0.8350947E-01 0.3364733E+00 0.3330712E+00 0.3267549E+01 0.2230030E-02 0.1018890E+00 -0.1196597E+00 -0.1777068E-01
161 -2.781468 0.895388 -1.635793 0.1894385E+00 0.7744015E+00 0.2046060E+01 0.5560247E+01 0.1935268E-01 0.3084779E+00 -0.4233554E+00 -0.1148775E+00
162 -2.781468 0.895388 1.635793 0.1894385E+00 0.7744015E+00 0.2046060E+01 0.5560247E+01 0.1935268E-01 0.3084779E+00 -0.4233554E+00 -0.1148775E+00
163 -2.996204 2.059338 -0.796593 0.1375249E+00 0.5376532E+00 0.9847191E+00 0.4696198E+01 0.3911404E-01 0.1948141E+00 -0.2552149E+00 -0.6040081E-01
164 -2.996204 2.059338 0.796593 0.1375249E+00 0.5376532E+00 0.9847191E+00 0.4696198E+01 0.3911404E-01 0.1948141E+00 -0.2552149E+00 -0.6040081E-01
165 -0.061386 -0.011053 4.477688 0.2389921E+00 0.8867880E+00 0.3107223E+01 0.7152083E+01 0.1618453E-02 0.4120639E+00 -0.6024308E+00 -0.1903669E+00
166 -0.061386 -0.011053 -4.477688 0.2389921E+00 0.8867880E+00 0.3107223E+01 0.7152083E+01 0.1618453E-02 0.4120639E+00 -0.6024308E+00 -0.1903669E+00
167 1.725099 -0.944472 -1.576732 0.4462387E-01 0.1759210E+00 0.7648662E-01 0.2199079E+01 0.2101793E-01 0.4543952E-01 -0.4689877E-01 -0.1459259E-02
168 1.725099 -0.944472 1.576732 0.4462387E-01 0.1759210E+00 0.7648662E-01 0.2199079E+01 0.2101793E-01 0.4543952E-01 -0.4689877E-01 -0.1459259E-02
169 3.007171 -0.797124 -1.996974 0.8350947E-01 0.3364733E+00 0.3330712E+00 0.3267549E+01 0.2230030E-02 0.1018890E+00 -0.1196597E+00 -0.1777068E-01
170 0.557726 3.242150 0.686004 0.1449400E+00 0.6051097E+00 0.1177617E+01 0.4554345E+01 0.1286098E-01 0.2156799E+00 -0.2800823E+00 -0.6440246E-01
173 2.814243 1.736938 -0.880495 0.1389465E+00 0.5807295E+00 0.1074247E+01 0.4423020E+01 0.1343728E-01 0.2038123E+00 -0.2624423E+00 -0.5862996E-01
174 2.814243 1.736938 0.880495 0.1389465E+00 0.5807295E+00 0.1074247E+01 0.4423020E+01 0.1343728E-01 0.2038123E+00 -0.2624423E+00 -0.5862996E-01
175 -2.198167 -2.927272 -1.731054 0.2314985E+00 0.8906387E+00 0.2978609E+01 0.6752926E+01 0.1355869E-01 0.3990405E+00 -0.5754214E+00 -0.1763808E+00
176 -2.198167 -2.927272 1.731054 0.2314985E+00 0.8906387E+00 0.2978609E+01 0.6752926E+01 0.1355869E-01 0.3990405E+00 -0.5754214E+00 -0.1763808E+00
177 0.557726 3.242150 -0.686004 0.1449400E+00 0.6051097E+00 0.1177617E+01 0.4554345E+01 0.1286098E-01 0.2156799E+00 -0.2800823E+00 -0.6440246E-01
178 2.823928 -1.692697 -0.865135 0.1387835E+00 0.5669103E+00 0.1050657E+01 0.4521980E+01 0.7680335E-02 0.2012999E+00 -0.2608723E+00 -0.5957234E-01
179 2.823928 -1.692697 0.865135 0.1387835E+00 0.5669103E+00 0.1050657E+01 0.4521980E+01 0.7680335E-02 0.2012999E+00 -0.2608723E+00 -0.5957234E-01

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
59 -2.306658 -0.104875 -0.000000 0.5379234E-02 0.2188484E-01 0.2287522E-03 0.5200006E+00 -0.7124316E+00 0.4121646E-02 -0.2772081E-02 0.1349565E-02
63 -1.139496 0.000899 -1.577766 0.5596223E-02 0.2164876E-01 0.1698498E-03 0.5614856E+00 -0.3272176E+00 0.4114604E-02 -0.2817018E-02 0.1297585E-02
65 -1.139496 0.000899 1.577766 0.5596223E-02 0.2164876E-01 0.1698498E-03 0.5614856E+00 -0.3272176E+00 0.4114604E-02 -0.2817018E-02 0.1297585E-02
93 2.325305 0.066094 -0.000000 0.4151703E-02 0.1701544E-01 0.1261019E-03 0.4343239E+00 -0.2589671E+00 0.3143832E-02 -0.2033804E-02 0.1110028E-02
113 -1.894465 2.722855 -0.000000 0.1260297E-01 0.5835569E-01 0.1466501E-02 0.8059690E+00 -0.8143255E+00 0.1168565E-01 -0.8782381E-02 0.2903271E-02
122 0.048277 1.568761 -1.599078 0.4675450E-02 0.1913947E-01 0.1542879E-03 0.4706763E+00 -0.2883148E+00 0.3565265E-02 -0.2345663E-02 0.1219602E-02
123 0.048277 1.568761 1.599078 0.4675450E-02 0.1913947E-01 0.1542879E-03 0.4706763E+00 -0.2883148E+00 0.3565265E-02 -0.2345663E-02 0.1219602E-02
126 1.112080 1.480492 -0.000000 0.4329337E-02 0.1697753E-01 0.1057945E-03 0.4667750E+00 -0.5275697E-01 0.3159783E-02 -0.2075185E-02 0.1084599E-02
156 -0.270360 -2.506770 -1.536073 0.2703135E-02 0.1070822E-01 0.7309308E-04 0.3375530E+00 -0.3052392E+00 0.1935312E-02 -0.1193568E-02 0.7417438E-03
157 -0.270360 -2.506770 1.536073 0.2703135E-02 0.1070822E-01 0.7309308E-04 0.3375530E+00 -0.3052392E+00 0.1935312E-02 -0.1193568E-02 0.7417438E-03
171 1.956047 0.017975 -2.700983 0.1205484E-01 0.5624539E-01 0.1440826E-02 0.7764767E+00 -0.8391717E+00 0.1119395E-01 -0.8326553E-02 0.2867398E-02
172 1.956047 0.017975 2.700983 0.1205484E-01 0.5624539E-01 0.1440826E-02 0.7764767E+00 -0.8391717E+00 0.1119395E-01 -0.8326553E-02 0.2867398E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 89 1 13 2.348488 2.350078 27
2 119 1 24 1.944322 1.944753 23
3 154 1 26 1.917403 1.917840 24
4 94 1 33 1.961411 1.961988 23
5 91 1 39 1.929420 1.930012 23
6 165 1 41 1.744755 1.744764 21
7 86 2 13 1.715716 1.715755 24
8 153 2 14 1.693100 1.693152 22
9 85 2 15 1.715716 1.715752 23
10 117 2 16 1.722678 1.722693 23
11 82 3 15 2.348488 2.350079 27
12 152 3 23 1.917403 1.917791 23
13 120 3 25 1.944322 1.944755 23
14 80 3 34 1.929420 1.930014 23
15 92 3 40 1.961411 1.961990 23
16 166 3 43 1.744755 1.744762 21
17 75 4 16 2.429374 2.431196 28
18 170 4 22 1.927361 1.927784 25
19 177 4 27 1.927361 1.927730 23
20 79 4 35 1.923588 1.924085 23
21 78 4 38 1.923588 1.924136 28
22 155 4 44 1.747299 1.747308 24
23 168 5 13 2.415322 2.416864 27
24 179 5 18 1.944352 1.944750 23
25 100 5 28 1.750684 1.750721 22
26 160 5 29 2.160351 2.160855 25
27 90 5 39 2.003655 2.004270 24
28 106 5 45 1.757792 1.757820 23
29 146 6 15 2.511075 2.512612 30
30 173 6 20 1.942466 1.942915 25
31 95 6 27 1.962753 1.963162 23
32 103 6 31 1.853265 1.853675 22
33 127 6 40 1.953141 1.953691 23
34 131 6 46 1.745498 1.745508 21
35 66 7 16 2.390823 2.392318 27
36 161 7 19 1.826062 1.826411 22
37 70 7 25 1.944274 1.944635 26
38 163 7 32 1.959026 1.959552 23
39 115 7 38 2.012831 2.013416 25
40 111 7 47 1.750880 1.750895 24
41 57 8 14 2.338027 2.340376 27
42 109 8 17 2.180386 2.180763 28
43 141 8 26 1.981671 1.982059 27
44 150 8 30 1.957787 1.958403 23
45 176 8 37 1.756444 1.756460 21
46 54 8 48 1.758639 1.758654 21
47 55 9 14 2.338027 2.340375 27
48 108 9 19 2.180386 2.180763 28
49 139 9 23 1.981671 1.982054 23
50 149 9 30 1.957787 1.958404 23
51 175 9 36 1.756444 1.756460 21
52 53 9 49 1.758639 1.758654 21
53 69 10 16 2.390823 2.392352 31
54 162 10 17 1.826062 1.826413 22
55 151 10 24 1.944274 1.944596 23
56 164 10 32 1.959026 1.959551 23
57 114 10 35 2.012831 2.013415 25
58 112 10 50 1.750880 1.750894 24
59 147 11 13 2.511075 2.512610 31
60 174 11 20 1.942466 1.942872 23
61 97 11 22 1.962753 1.963160 23
62 104 11 29 1.853265 1.853674 22
63 130 11 33 1.953141 1.953690 23
64 132 11 51 1.745498 1.745506 21
65 167 12 15 2.415322 2.416864 27
66 178 12 18 1.944352 1.944751 23
67 99 12 21 1.750684 1.750722 22
68 169 12 31 2.160351 2.160856 25
69 81 12 34 2.003655 2.004273 24
70 105 12 42 1.757792 1.757821 22
71 110 17 19 3.142476 3.164744 33
72 148 18 20 3.299361 3.302298 35
73 107 21 28 3.029955 3.041690 33
74 142 21 36 3.379960 3.383034 37
75 76 22 24 3.213520 3.216937 35
76 74 25 27 3.213520 3.216937 35
77 143 28 37 3.379960 3.383032 37

Timing

Factor
Cpu 24151.84
System 959.08
Elapsed 25662.84


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