GENERAL INFO

Title: /Mo Mo36O128-32H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115556
Program: ADF 2019
Author: Buils, Jordi
Formula: H32Mo36O128
Calculation type: Single point (Solvation)
Method(s): DFT ( PBEc PBEx )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : C(2H)
Temperature 298.150000 K
Pressure 1.000000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge: -8

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

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -1043.7220 eV
Kinetic Energy -519.1314 eV
Coulomb (Steric+OrbInt) Energy 1198.0277 eV
XC Energy -1016.2468 eV
Solvation -52.3001 eV
Total Bonding Energy -1433.3726 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000141406
Orthogonalized Fragments: 0.00124002637056
SCF: 0.00063020579989

MOs / SFO gross populations

AllHomo/Lumo range:

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
0.00000000 -0.00000000 -0.00000000 0.00000000

Quadrupole moment

XX YY ZZ XY XZ YZ
504.14362464 -395.24114716 0.00000000 -623.85708062 0.00000000 119.71345598

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 20.083174 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 51.719 47.768 884.758 984.244
Internal Energy (kcal.mol-1): 0.889 0.889 609.681 611.459
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 797.330 803.292
G (kJ.mol-1 // kcal.mol-1) -136966.4 // -32735.8

QTAIM

Geometry in the CP search

Atom x y z
O 0.853314 -3.688708 -4.199220
O -1.423989 -2.545099 -3.382020
O -2.972823 -3.603201 -5.429500
O -1.155540 -1.469692 -5.954950
O -0.938895 -5.308325 -3.955760
O -1.614789 -7.950741 -4.986050
O -2.471444 -6.342916 -1.667860
O -3.592038 -6.188971 -4.208660
O -2.531925 -8.628409 -2.726000
O 0.070709 -7.201308 -2.830970
O 1.893320 -6.224450 -4.643550
O 0.154356 -4.486960 -1.397960
O -1.855031 -11.439683 -2.691660
O -4.348556 -10.501084 -1.708350
O 6.298010 -1.578758 -2.618100
O 5.024156 0.875661 -1.872780
O 4.480358 -6.202447 0.000000
O 2.108139 -8.649393 0.000000
O -2.624431 -8.794301 0.000000
O 2.655045 -4.273491 -2.724090
O -1.082993 0.827923 -7.596070
O 1.155540 1.469692 -5.954950
O 5.171102 -4.035689 -1.707140
O 0.775998 -1.847910 -2.074600
O 3.683744 -0.965598 0.000000
O -0.029784 -9.660741 -1.636920
O 3.426995 -2.808644 -5.100250
O 2.730629 -4.521385 0.000000
O 0.089334 -7.010829 0.000000
O -1.366890 1.021021 -4.690700
O -0.372196 -4.154745 -6.476320
O 1.082993 -0.827923 -7.596070
O 2.019436 -6.365104 -1.730750
O 4.526372 -6.609634 -2.785750
O 3.478331 -1.451366 -2.656940
O 1.366890 -1.021021 -4.690700
O -2.136820 -11.177267 0.000000
O 6.085006 -1.125283 0.000000
O 2.444080 -8.955414 -2.814290
O 2.444080 -8.955414 2.814290
O 1.366890 -1.021021 4.690700
O 3.478331 -1.451366 2.656940
O 4.526372 -6.609634 2.785750
O 2.019436 -6.365104 1.730750
O 1.082993 -0.827923 7.596070
O -0.372196 -4.154745 6.476320
O -1.366890 1.021021 4.690700
O 3.426995 -2.808644 5.100250
O -0.029784 -9.660741 1.636920
O 0.775998 -1.847910 2.074600
O 5.171102 -4.035689 1.707140
O 1.155540 1.469692 5.954950
O -1.082993 0.827923 7.596070
O 2.655045 -4.273491 2.724090
O 5.024156 0.875661 1.872780
O 6.298010 -1.578758 2.618100
O -4.348556 -10.501084 1.708350
O -1.855031 -11.439683 2.691660
O 0.154356 -4.486960 1.397960
O 1.893320 -6.224450 4.643550
O 0.070709 -7.201308 2.830970
O -2.531925 -8.628409 2.726000
O -3.592038 -6.188971 4.208660
O -2.471444 -6.342916 1.667860
O -1.614789 -7.950741 4.986050
O -0.938895 -5.308325 3.955760
O -1.155540 -1.469692 5.954950
O -2.972823 -3.603201 5.429500
O -1.423989 -2.545099 3.382020
O 0.853314 -3.688708 4.199220
O -0.853314 3.688708 4.199220
O 1.423989 2.545099 3.382020
O 2.972823 3.603201 5.429500
O 0.938895 5.308325 3.955760
O 1.614789 7.950741 4.986050
O 2.471444 6.342916 1.667860
O 3.592038 6.188971 4.208660
O 2.531925 8.628409 2.726000
O -0.070709 7.201308 2.830970
O -1.893320 6.224450 4.643550
O -0.154356 4.486960 1.397960
O 1.855031 11.439683 2.691660
O 4.348556 10.501084 1.708350
O -6.298010 1.578758 2.618100
O -5.024156 -0.875661 1.872780
O -2.655045 4.273491 2.724090
O -5.171102 4.035689 1.707140
O -0.775998 1.847910 2.074600
O 0.029784 9.660741 1.636920
O -3.426995 2.808644 5.100250
O 0.372196 4.154745 6.476320
O -2.019436 6.365104 1.730750
O -4.526372 6.609634 2.785750
O -3.478331 1.451366 2.656940
O -2.444080 8.955414 2.814290
O -2.444080 8.955414 -2.814290
O -6.085006 1.125283 0.000000
O 2.136820 11.177267 0.000000
O -3.478331 1.451366 -2.656940
O -4.526372 6.609634 -2.785750
O -2.019436 6.365104 -1.730750
O 0.372196 4.154745 -6.476320
O -0.089334 7.010829 0.000000
O -2.730629 4.521385 0.000000
O -3.426995 2.808644 -5.100250
O 0.029784 9.660741 -1.636920
O -3.683744 0.965598 0.000000
O -0.775998 1.847910 -2.074600
O -5.171102 4.035689 -1.707140
O -2.655045 4.273491 -2.724090
O 2.624431 8.794301 0.000000
O -2.108139 8.649393 0.000000
O -4.480358 6.202447 0.000000
O -5.024156 -0.875661 -1.872780
O -6.298010 1.578758 -2.618100
O 4.348556 10.501084 -1.708350
O 1.855031 11.439683 -2.691660
O -0.154356 4.486960 -1.397960
O -1.893320 6.224450 -4.643550
O -0.070709 7.201308 -2.830970
O 2.531925 8.628409 -2.726000
O 3.592038 6.188971 -4.208660
O 2.471444 6.342916 -1.667860
O 1.614789 7.950741 -4.986050
O 0.938895 5.308325 -3.955760
O 2.972823 3.603201 -5.429500
O 1.423989 2.545099 -3.382020
O -0.853314 3.688708 -4.199220
Mo 1.046687 -5.498545 -3.336290
Mo -2.678987 -10.082832 -1.554280
Mo 4.887152 -0.808026 -1.544710
Mo 0.836019 -5.351248 0.000000
Mo 0.000000 0.000000 -6.516710
Mo 1.205449 -8.408663 -1.710570
Mo 3.931296 -5.241548 -1.608630
Mo 2.263802 -2.313249 -3.908930
Mo -1.345032 -3.142309 -5.054700
Mo -2.132183 -6.778450 -3.516190
Mo -2.132183 -6.778450 3.516190
Mo -1.345032 -3.142309 5.054700
Mo 2.263802 -2.313249 3.908930
Mo 3.931296 -5.241548 1.608630
Mo 1.205449 -8.408663 1.710570
Mo 0.000000 0.000000 6.516710
Mo 4.887152 -0.808026 1.544710
Mo -2.678987 -10.082832 1.554280
Mo 1.046687 -5.498545 3.336290
Mo -1.046687 5.498545 3.336290
Mo 2.678987 10.082832 1.554280
Mo -4.887152 0.808026 1.544710
Mo -1.205449 8.408663 1.710570
Mo -3.931296 5.241548 1.608630
Mo -2.263802 2.313249 3.908930
Mo 1.345032 3.142309 5.054700
Mo 2.132183 6.778450 3.516190
Mo 2.132183 6.778450 -3.516190
Mo 1.345032 3.142309 -5.054700
Mo -2.263802 2.313249 -3.908930
Mo -3.931296 5.241548 -1.608630
Mo -1.205449 8.408663 -1.710570
Mo -0.836019 5.351248 0.000000
Mo -4.887152 0.808026 -1.544710
Mo 2.678987 10.082832 -1.554280
Mo -1.046687 5.498545 -3.336290
H -1.206157 -8.788358 -4.684330
H 0.559625 -4.339892 -6.246630
H -0.559625 4.339892 -6.246630
H 3.927448 -7.399599 -2.850820
H 0.808850 -2.632140 -1.484390
H -0.111937 -2.010822 -2.536490
H -2.324587 -7.098029 -1.045440
H -0.876765 -11.388096 -2.615570
H 6.407214 -2.543302 -2.450050
H 0.559625 -4.339892 6.246630
H -1.206157 -8.788358 4.684330
H 6.407214 -2.543302 2.450050
H -0.876765 -11.388096 2.615570
H -2.324587 -7.098029 1.045440
H -0.111937 -2.010822 2.536490
H 0.808850 -2.632140 1.484390
H 3.927448 -7.399599 2.850820
H -0.559625 4.339892 6.246630
H -3.927448 7.399599 2.850820
H -0.808850 2.632140 1.484390
H 0.111937 2.010822 2.536490
H 2.324587 7.098029 1.045440
H 0.876765 11.388096 2.615570
H -6.407214 2.543302 2.450050
H 1.206157 8.788358 4.684330
H -6.407214 2.543302 -2.450050
H 0.876765 11.388096 -2.615570
H 2.324587 7.098029 -1.045440
H 0.111937 2.010822 -2.536490
H -0.808850 2.632140 -1.484390
H -3.927448 7.399599 -2.850820
H 1.206157 8.788358 -4.684330

Total CPs

Type CP Number
3,-3 196
3,-1 288
3,+1 108
3,+3 16

CP type: (3,-3) Atom

CP # x y z rho
1 0.853314 -3.688708 -4.199220 0.3190851E+03
2 -1.423989 -2.545099 -3.382020 0.3193867E+03
3 -2.972823 -3.603201 -5.429500 0.3195388E+03
4 -1.155540 -1.469692 -5.954950 0.3189962E+03
5 -0.938895 -5.308325 -3.955760 0.3191477E+03
6 -1.614789 -7.950741 -4.986050 0.3188896E+03
7 -2.471444 -6.342916 -1.667860 0.3188931E+03
8 -3.592038 -6.188971 -4.208660 0.3196093E+03
9 -2.531925 -8.628409 -2.726000 0.3190916E+03
10 0.070709 -7.201308 -2.830970 0.3190665E+03
11 1.893320 -6.224450 -4.643550 0.3196488E+03
12 0.154356 -4.486960 -1.397960 0.3193868E+03
13 -1.855031 -11.439683 -2.691660 0.3188657E+03
14 -4.348556 -10.501084 -1.708350 0.3195431E+03
15 6.298010 -1.578758 -2.618100 0.3188967E+03
16 5.024156 0.875661 -1.872780 0.3195965E+03
17 4.480358 -6.202447 0.000000 0.3192348E+03
18 2.108139 -8.649393 0.000000 0.3191391E+03
19 -2.624431 -8.794301 0.000000 0.3191085E+03
20 2.655045 -4.273491 -2.724090 0.3191040E+03
21 -1.082993 0.827923 -7.596070 0.3195250E+03
22 1.155540 1.469692 -5.954950 0.3189962E+03
23 5.171102 -4.035689 -1.707140 0.3195658E+03
24 0.775998 -1.847910 -2.074600 0.3186303E+03
25 3.683744 -0.965598 0.000000 0.3192519E+03
26 -0.029784 -9.660741 -1.636920 0.3194353E+03
27 3.426995 -2.808644 -5.100250 0.3195519E+03
28 2.730629 -4.521385 0.000000 0.3190792E+03
29 0.089334 -7.010829 0.000000 0.3193131E+03
30 -1.366890 1.021021 -4.690700 0.3194008E+03
31 -0.372196 -4.154745 -6.476320 0.3188521E+03
32 1.082993 -0.827923 -7.596070 0.3195250E+03
33 2.019436 -6.365104 -1.730750 0.3189920E+03
34 4.526372 -6.609634 -2.785750 0.3189129E+03
35 3.478331 -1.451366 -2.656940 0.3190258E+03
36 1.366890 -1.021021 -4.690700 0.3194008E+03
37 -2.136820 -11.177267 0.000000 0.3191979E+03
38 6.085006 -1.125283 0.000000 0.3192369E+03
39 2.444080 -8.955414 -2.814290 0.3194969E+03
40 2.444080 -8.955414 2.814290 0.3194969E+03
41 1.366890 -1.021021 4.690700 0.3194008E+03
42 3.478331 -1.451366 2.656940 0.3190258E+03
43 4.526372 -6.609634 2.785750 0.3189128E+03
44 2.019436 -6.365104 1.730750 0.3189920E+03
45 1.082993 -0.827923 7.596070 0.3195250E+03
46 -0.372196 -4.154745 6.476320 0.3188520E+03
47 -1.366890 1.021021 4.690700 0.3194008E+03
48 3.426995 -2.808644 5.100250 0.3195519E+03
49 -0.029784 -9.660741 1.636920 0.3194353E+03
50 0.775998 -1.847910 2.074600 0.3186303E+03
51 5.171102 -4.035689 1.707140 0.3195658E+03
52 1.155540 1.469692 5.954950 0.3189962E+03
53 -1.082993 0.827923 7.596070 0.3195250E+03
54 2.655045 -4.273491 2.724090 0.3191040E+03
55 5.024156 0.875661 1.872780 0.3195965E+03
56 6.298010 -1.578758 2.618100 0.3188967E+03
57 -4.348556 -10.501084 1.708350 0.3195431E+03
58 -1.855031 -11.439683 2.691660 0.3188657E+03
59 0.154356 -4.486960 1.397960 0.3193868E+03
60 1.893320 -6.224450 4.643550 0.3196487E+03
61 0.070709 -7.201308 2.830970 0.3190665E+03
62 -2.531925 -8.628409 2.726000 0.3190915E+03
63 -3.592038 -6.188971 4.208660 0.3196093E+03
64 -2.471444 -6.342916 1.667860 0.3188930E+03
65 -1.614789 -7.950741 4.986050 0.3188895E+03
66 -0.938895 -5.308325 3.955760 0.3191477E+03
67 -1.155540 -1.469692 5.954950 0.3189962E+03
68 -2.972823 -3.603201 5.429500 0.3195388E+03
69 -1.423989 -2.545099 3.382020 0.3193867E+03
70 0.853314 -3.688708 4.199220 0.3190851E+03
71 -0.853314 3.688708 4.199220 0.3190851E+03
72 1.423989 2.545099 3.382020 0.3193867E+03
73 2.972823 3.603201 5.429500 0.3195388E+03
74 0.938895 5.308325 3.955760 0.3191477E+03
75 1.614789 7.950741 4.986050 0.3188895E+03
76 2.471444 6.342916 1.667860 0.3188931E+03
77 3.592038 6.188971 4.208660 0.3196093E+03
78 2.531925 8.628409 2.726000 0.3190915E+03
79 -0.070709 7.201308 2.830970 0.3190665E+03
80 -1.893320 6.224450 4.643550 0.3196487E+03
81 -0.154356 4.486960 1.397960 0.3193868E+03
82 1.855031 11.439683 2.691660 0.3188656E+03
83 4.348556 10.501084 1.708350 0.3195431E+03
84 -6.298010 1.578758 2.618100 0.3188967E+03
85 -5.024156 -0.875661 1.872780 0.3195966E+03
86 -2.655045 4.273491 2.724090 0.3191040E+03
87 -5.171102 4.035689 1.707140 0.3195658E+03
88 -0.775998 1.847910 2.074600 0.3186304E+03
89 0.029784 9.660741 1.636920 0.3194353E+03
90 -3.426995 2.808644 5.100250 0.3195519E+03
91 0.372196 4.154745 6.476320 0.3188520E+03
92 -2.019436 6.365104 1.730750 0.3189920E+03
93 -4.526372 6.609634 2.785750 0.3189129E+03
94 -3.478331 1.451366 2.656940 0.3190258E+03
95 -2.444080 8.955414 2.814290 0.3194969E+03
96 -2.444080 8.955414 -2.814290 0.3194969E+03
97 -6.085006 1.125283 0.000000 0.3192369E+03
98 2.136820 11.177267 0.000000 0.3191979E+03
99 -3.478331 1.451366 -2.656940 0.3190258E+03
100 -4.526372 6.609634 -2.785750 0.3189129E+03
101 -2.019436 6.365104 -1.730750 0.3189920E+03
102 0.372196 4.154745 -6.476320 0.3188520E+03
103 -0.089334 7.010829 0.000000 0.3193131E+03
104 -2.730629 4.521385 0.000000 0.3190792E+03
105 -3.426995 2.808644 -5.100250 0.3195519E+03
106 0.029784 9.660741 -1.636920 0.3194353E+03
107 -3.683744 0.965598 0.000000 0.3192519E+03
108 -0.775998 1.847910 -2.074600 0.3186304E+03
109 -5.171102 4.035689 -1.707140 0.3195658E+03
110 -2.655045 4.273491 -2.724090 0.3191040E+03
111 2.624431 8.794301 0.000000 0.3191086E+03
112 -2.108139 8.649393 0.000000 0.3191391E+03
113 -4.480358 6.202447 0.000000 0.3192348E+03
114 -5.024156 -0.875661 -1.872780 0.3195966E+03
115 -6.298010 1.578758 -2.618100 0.3188967E+03
116 4.348556 10.501084 -1.708350 0.3195431E+03
117 1.855031 11.439683 -2.691660 0.3188656E+03
118 -0.154356 4.486960 -1.397960 0.3193868E+03
119 -1.893320 6.224450 -4.643550 0.3196488E+03
120 -0.070709 7.201308 -2.830970 0.3190665E+03
121 2.531925 8.628409 -2.726000 0.3190915E+03
122 3.592038 6.188971 -4.208660 0.3196093E+03
123 2.471444 6.342916 -1.667860 0.3188931E+03
124 1.614789 7.950741 -4.986050 0.3188896E+03
125 0.938895 5.308325 -3.955760 0.3191477E+03
126 2.972823 3.603201 -5.429500 0.3195388E+03
127 1.423989 2.545099 -3.382020 0.3193867E+03
128 -0.853314 3.688708 -4.199220 0.3190851E+03
129 1.046687 -5.498545 -3.336290 0.1242808E+06
130 -2.678987 -10.082832 -1.554280 0.1242820E+06
131 4.887152 -0.808026 -1.544710 0.1242821E+06
132 0.836019 -5.351248 0.000000 0.1242820E+06
133 0.000000 0.000000 -6.516710 0.1242821E+06
134 1.205449 -8.408663 -1.710570 0.1242819E+06
135 3.931296 -5.241548 -1.608630 0.1242817E+06
136 2.263802 -2.313249 -3.908930 0.1242820E+06
137 -1.345032 -3.142309 -5.054700 0.1242816E+06
138 -2.132183 -6.778450 -3.516190 0.1242819E+06
139 -2.132183 -6.778450 3.516190 0.1242819E+06
140 -1.345032 -3.142309 5.054700 0.1242816E+06
141 2.263802 -2.313249 3.908930 0.1242820E+06
142 3.931296 -5.241548 1.608630 0.1242817E+06
143 1.205449 -8.408663 1.710570 0.1242819E+06
144 0.000000 0.000000 6.516710 0.1242821E+06
145 4.887152 -0.808026 1.544710 0.1242821E+06
146 -2.678987 -10.082832 1.554280 0.1242820E+06
147 1.046687 -5.498545 3.336290 0.1242808E+06
148 -1.046687 5.498545 3.336290 0.1242808E+06
149 2.678987 10.082832 1.554280 0.1242820E+06
150 -4.887152 0.808026 1.544710 0.1242821E+06
151 -1.205449 8.408663 1.710570 0.1242819E+06
152 -3.931296 5.241548 1.608630 0.1242817E+06
153 -2.263802 2.313249 3.908930 0.1242820E+06
154 1.345032 3.142309 5.054700 0.1242816E+06
155 2.132183 6.778450 3.516190 0.1242819E+06
156 2.132183 6.778450 -3.516190 0.1242819E+06
157 1.345032 3.142309 -5.054700 0.1242816E+06
158 -2.263802 2.313249 -3.908930 0.1242820E+06
159 -3.931296 5.241548 -1.608630 0.1242817E+06
160 -1.205449 8.408663 -1.710570 0.1242819E+06
161 -0.836019 5.351248 0.000000 0.1242820E+06
162 -4.887152 0.808026 -1.544710 0.1242821E+06
163 2.678987 10.082832 -1.554280 0.1242820E+06
164 -1.046687 5.498545 -3.336290 0.1242808E+06
165 -1.206157 -8.788358 -4.684330 0.4665670E+00
166 0.559625 -4.339892 -6.246630 0.4719681E+00
167 -0.559625 4.339892 -6.246630 0.4719692E+00
168 3.927448 -7.399599 -2.850820 0.4418174E+00
169 0.808850 -2.632140 -1.484390 0.4645319E+00
170 -0.111937 -2.010822 -2.536490 0.4257322E+00
171 -2.324587 -7.098029 -1.045440 0.4491445E+00
172 -0.876765 -11.388096 -2.615570 0.4609961E+00
173 6.407214 -2.543302 -2.450050 0.4562558E+00
174 0.559625 -4.339892 6.246630 0.4719684E+00
175 -1.206157 -8.788358 4.684330 0.4665674E+00
176 6.407214 -2.543302 2.450050 0.4562560E+00
177 -0.876765 -11.388096 2.615570 0.4609962E+00
178 -2.324587 -7.098029 1.045440 0.4491454E+00
179 -0.111937 -2.010822 2.536490 0.4257316E+00
180 0.808850 -2.632140 1.484390 0.4645328E+00
181 3.927448 -7.399599 2.850820 0.4418173E+00
182 -0.559625 4.339892 6.246630 0.4719695E+00
183 -3.927448 7.399599 2.850820 0.4418153E+00
184 -0.808850 2.632140 1.484390 0.4645317E+00
185 0.111937 2.010822 2.536490 0.4257303E+00
186 2.324587 7.098029 1.045440 0.4491445E+00
187 0.876765 11.388096 2.615570 0.4609977E+00
188 -6.407214 2.543302 2.450050 0.4562547E+00
189 1.206157 8.788358 4.684330 0.4665668E+00
190 -6.407214 2.543302 -2.450050 0.4562545E+00
191 0.876765 11.388096 -2.615570 0.4609976E+00
192 2.324587 7.098029 -1.045440 0.4491436E+00
193 0.111937 2.010822 -2.536490 0.4257309E+00
194 -0.808850 2.632140 -1.484390 0.4645308E+00
195 -3.927448 7.399599 -2.850820 0.4418154E+00
196 1.206157 8.788358 -4.684330 0.4665663E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
197 -5.510645 0.983605 -0.724326 0.1277780E+00 0.4680546E+00 0.7864302E+00 0.4772471E+01 0.8016519E-01 0.1710832E+00 -0.2251527E+00 -0.5406950E-01
198 -5.510645 0.983605 0.724326 0.1277780E+00 0.4680546E+00 0.7864302E+00 0.4772471E+01 0.8016519E-01 0.1710832E+00 -0.2251527E+00 -0.5406950E-01
199 -5.628124 1.244426 -2.095089 0.1391650E+00 0.5619513E+00 0.1052183E+01 0.4582803E+01 0.1094232E+00 0.2009632E+00 -0.2614386E+00 -0.6047540E-01
201 -5.628124 1.244426 2.095089 0.1391650E+00 0.5619513E+00 0.1052183E+01 0.4582803E+01 0.1094232E+00 0.2009632E+00 -0.2614386E+00 -0.6047540E-01
202 -2.915114 -6.462233 -3.888273 0.2351870E+00 0.9374436E+00 0.3153519E+01 0.6587038E+01 0.2726524E-02 0.4135313E+00 -0.5927016E+00 -0.1791704E+00
203 -2.915114 -6.462233 3.888273 0.2351870E+00 0.9374436E+00 0.3153519E+01 0.6587038E+01 0.2726524E-02 0.4135313E+00 -0.5927016E+00 -0.1791704E+00
209 -2.215768 -10.790319 -2.141463 0.1331983E+00 0.5279858E+00 0.9387487E+00 0.4534076E+01 0.1218628E+00 0.1877446E+00 -0.2434928E+00 -0.5574817E-01
210 -2.215768 -10.790319 2.141463 0.1331983E+00 0.5279858E+00 0.9387487E+00 0.4534076E+01 0.1218628E+00 0.1877446E+00 -0.2434928E+00 -0.5574817E-01
213 -1.138430 -4.254220 4.494734 0.3711832E-01 0.1485281E+00 0.5230843E-01 0.1916248E+01 0.8378220E-01 0.3661372E-01 -0.3609540E-01 0.5183166E-03
215 -2.938885 5.826182 -1.676688 0.7028871E-01 0.2894808E+00 0.2300764E+00 0.2849723E+01 0.6771850E-02 0.8261931E-01 -0.9286842E-01 -0.1024910E-01
216 -1.666316 8.522927 -0.797504 0.1323076E+00 0.5300299E+00 0.9193452E+00 0.4466363E+01 0.4135220E-01 0.1869761E+00 -0.2414447E+00 -0.5446860E-01
217 0.991183 7.002149 3.155487 0.4959230E-01 0.2149269E+00 0.1114021E+00 0.2146246E+01 0.1708569E-01 0.5504139E-01 -0.5635107E-01 -0.1309673E-02
218 -1.059420 7.847946 0.000000 0.2718263E-01 0.1018109E+00 0.1678222E-01 0.1663302E+01 0.5846563E+01 0.2402442E-01 -0.2259611E-01 0.1428315E-02
219 0.991183 7.002149 -3.155487 0.4959230E-01 0.2149269E+00 0.1114021E+00 0.2146246E+01 0.1708569E-01 0.5504139E-01 -0.5635107E-01 -0.1309673E-02
220 -1.666316 8.522927 0.797504 0.1323076E+00 0.5300299E+00 0.9193452E+00 0.4466363E+01 0.4135220E-01 0.1869761E+00 -0.2414447E+00 -0.5446860E-01
221 -2.938885 5.826182 1.676688 0.7028871E-01 0.2894808E+00 0.2300764E+00 0.2849723E+01 0.6771850E-02 0.8261931E-01 -0.9286842E-01 -0.1024910E-01
222 -0.651165 7.671032 -0.829235 0.3771123E-01 0.1499820E+00 0.5208202E-01 0.1948461E+01 0.6880247E-01 0.3717343E-01 -0.3685135E-01 0.3220810E-03
223 -1.870867 8.699650 -2.302064 0.2208896E+00 0.8575920E+00 0.2699832E+01 0.6485716E+01 0.2450760E-01 0.3746861E+00 -0.5349741E+00 -0.1602881E+00
224 -1.870867 8.699650 2.302064 0.2208896E+00 0.8575920E+00 0.2699832E+01 0.6485716E+01 0.2450760E-01 0.3746861E+00 -0.5349741E+00 -0.1602881E+00
225 -0.651165 7.671032 0.829235 0.3771123E-01 0.1499820E+00 0.5208202E-01 0.1948461E+01 0.6880247E-01 0.3717343E-01 -0.3685135E-01 0.3220810E-03
233 -0.598586 -0.780382 -6.204033 0.1258217E+00 0.5541764E+00 0.9021715E+00 0.3928481E+01 0.1923601E-01 0.1830740E+00 -0.2276040E+00 -0.4452994E-01
234 -0.598586 -0.780382 6.204033 0.1258217E+00 0.5541764E+00 0.9021715E+00 0.3928481E+01 0.1923601E-01 0.1830740E+00 -0.2276040E+00 -0.4452994E-01
240 -0.592162 4.984457 -2.319626 0.4827518E-01 0.2030248E+00 0.1013735E+00 0.2172387E+01 0.2783778E-01 0.5221448E-01 -0.5367277E-01 -0.1458286E-02
241 -0.478589 4.892620 -0.750848 0.2042383E+00 0.8076959E+00 0.2319823E+01 0.6043109E+01 0.4478768E-01 0.3379908E+00 -0.4740575E+00 -0.1360668E+00
242 -0.478589 4.892620 0.750848 0.2042383E+00 0.8076959E+00 0.2319823E+01 0.6043109E+01 0.4478768E-01 0.3379908E+00 -0.4740575E+00 -0.1360668E+00
243 -0.592162 4.984457 2.319626 0.4827518E-01 0.2030248E+00 0.1013735E+00 0.2172387E+01 0.2783778E-01 0.5221448E-01 -0.5367277E-01 -0.1458286E-02
244 -0.004986 5.404629 -3.654279 0.9814875E-01 0.3473090E+00 0.4274140E+00 0.4143542E+01 0.7779981E-01 0.1178469E+00 -0.1488665E+00 -0.3101964E-01
245 1.214472 6.805195 -0.770648 0.7183492E-02 0.2924843E-01 0.1505124E-02 0.6300910E+00 0.4949411E+00 0.5642621E-02 -0.3973134E-02 0.1669487E-02
249 1.214472 6.805195 0.770648 0.7183492E-02 0.2924843E-01 0.1505124E-02 0.6300910E+00 0.4949411E+00 0.5642621E-02 -0.3973134E-02 0.1669487E-02
253 1.091514 5.493651 -1.559643 0.5258907E-02 0.2078507E-01 0.7063007E-03 0.5272552E+00 0.3030278E+00 0.3920805E-02 -0.2645342E-02 0.1275463E-02
254 1.091514 5.493651 1.559643 0.5258907E-02 0.2078507E-01 0.7063007E-03 0.5272552E+00 0.3030278E+00 0.3920805E-02 -0.2645342E-02 0.1275463E-02
263 0.592162 -4.984457 2.319626 0.4827518E-01 0.2030248E+00 0.1013735E+00 0.2172387E+01 0.2783778E-01 0.5221448E-01 -0.5367277E-01 -0.1458286E-02
264 1.884464 -4.863852 -3.002950 0.9329309E-01 0.3278658E+00 0.3779482E+00 0.4033353E+01 0.6289060E-01 0.1097442E+00 -0.1375220E+00 -0.2777778E-01
265 0.556670 -3.307735 1.495630 0.2441251E-01 0.8909038E-01 0.2432044E-01 0.1589046E+01 0.9003334E-01 0.2074709E-01 -0.1922159E-01 0.1525502E-02
266 0.556670 -3.307735 -1.495630 0.2441251E-01 0.8909038E-01 0.2432044E-01 0.1589046E+01 0.9003334E-01 0.2074709E-01 -0.1922159E-01 0.1525502E-02
267 1.884464 -4.863852 3.002950 0.9329309E-01 0.3278658E+00 0.3779482E+00 0.4033353E+01 0.6289060E-01 0.1097442E+00 -0.1375220E+00 -0.2777778E-01
268 2.887987 -2.580383 4.547014 0.2258728E+00 0.9050652E+00 0.2902278E+01 0.6378321E+01 0.1116178E-01 0.3913774E+00 -0.5564885E+00 -0.1651111E+00
270 2.904038 -1.867236 -3.240145 0.1276664E+00 0.5620551E+00 0.9336535E+00 0.3968522E+01 0.2706409E-01 0.1866145E+00 -0.2327153E+00 -0.4610075E-01
271 2.904038 -1.867236 3.240145 0.1276664E+00 0.5620551E+00 0.9336535E+00 0.3968522E+01 0.2706409E-01 0.1866145E+00 -0.2327153E+00 -0.4610075E-01
273 2.887987 -2.580383 -4.547014 0.2258728E+00 0.9050652E+00 0.2902278E+01 0.6378321E+01 0.1116178E-01 0.3913774E+00 -0.5564885E+00 -0.1651111E+00
275 3.254998 -2.762396 0.000000 0.2197159E-02 0.7562888E-02 0.1018182E-03 0.3383462E+00 0.2378415E-01 0.1367101E-02 -0.8434802E-03 0.5236209E-03
276 1.527526 -3.047550 -4.043462 0.1211511E+00 0.4647821E+00 0.7361302E+00 0.4397875E+01 0.7273400E-01 0.1626326E+00 -0.2090696E+00 -0.4643705E-01
277 1.527526 -3.047550 4.043462 0.1211511E+00 0.4647821E+00 0.7361302E+00 0.4397875E+01 0.7273400E-01 0.1626326E+00 -0.2090696E+00 -0.4643705E-01
278 -4.205941 5.741339 -0.748654 0.1336957E+00 0.5214631E+00 0.9193895E+00 0.4619398E+01 0.7152737E-01 0.1872791E+00 -0.2441924E+00 -0.5691331E-01
279 -4.205941 5.741339 0.748654 0.1336957E+00 0.5214631E+00 0.9193895E+00 0.4619398E+01 0.7152737E-01 0.1872791E+00 -0.2441924E+00 -0.5691331E-01
280 -4.219239 5.983589 -2.221765 0.1504212E+00 0.6026066E+00 0.1244443E+01 0.4865129E+01 0.1468204E+00 0.2225910E+00 -0.2945304E+00 -0.7193939E-01
281 -4.219239 5.983589 2.221765 0.1504212E+00 0.6026066E+00 0.1244443E+01 0.4865129E+01 0.1468204E+00 0.2225910E+00 -0.2945304E+00 -0.7193939E-01
282 -1.310250 -9.863186 -1.610531 0.2163498E-01 0.8851835E-01 0.1553885E-01 0.1307698E+01 0.8313168E-01 0.1957619E-01 -0.1702280E-01 0.2553394E-02
283 -1.310250 -9.863186 1.610531 0.2163498E-01 0.8851835E-01 0.1553885E-01 0.1307698E+01 0.8313168E-01 0.1957619E-01 -0.1702280E-01 0.2553394E-02
286 -2.449501 -7.703000 0.680662 0.2084961E-01 0.7262191E-01 0.1678249E-01 0.1498680E+01 0.4756271E-01 0.1663853E-01 -0.1512158E-01 0.1516951E-02
287 -2.328290 -7.748914 3.092499 0.1016322E+00 0.4155057E+00 0.5299388E+00 0.3670750E+01 0.4652199E-01 0.1328017E+00 -0.1617269E+00 -0.2892526E-01
288 -1.849640 -7.423238 -4.266067 0.1340402E+00 0.5186801E+00 0.9321402E+00 0.4664145E+01 0.1287054E+00 0.1872467E+00 -0.2448233E+00 -0.5757663E-01
289 -2.328290 -7.748914 -3.092499 0.1016322E+00 0.4155057E+00 0.5299388E+00 0.3670750E+01 0.4652199E-01 0.1328017E+00 -0.1617269E+00 -0.2892526E-01
290 -2.449501 -7.703000 -0.680662 0.2084961E-01 0.7262191E-01 0.1678249E-01 0.1498680E+01 0.4756271E-01 0.1663853E-01 -0.1512158E-01 0.1516951E-02
291 -1.849640 -7.423238 4.266067 0.1340402E+00 0.5186801E+00 0.9321402E+00 0.4664145E+01 0.1287054E+00 0.1872467E+00 -0.2448233E+00 -0.5757663E-01
292 -0.991183 -7.002149 -3.155487 0.4959230E-01 0.2149269E+00 0.1114021E+00 0.2146246E+01 0.1708569E-01 0.5504139E-01 -0.5635107E-01 -0.1309673E-02
294 -1.214472 -6.805195 -0.770648 0.7183492E-02 0.2924843E-01 0.1505124E-02 0.6300910E+00 0.4949411E+00 0.5642621E-02 -0.3973134E-02 0.1669487E-02
295 -1.214472 -6.805195 0.770648 0.7183492E-02 0.2924843E-01 0.1505124E-02 0.6300910E+00 0.4949411E+00 0.5642621E-02 -0.3973134E-02 0.1669487E-02
297 -0.991183 -7.002149 3.155487 0.4959230E-01 0.2149269E+00 0.1114021E+00 0.2146246E+01 0.1708569E-01 0.5504139E-01 -0.5635107E-01 -0.1309673E-02
298 -1.491246 -6.010700 -3.740856 0.1356589E+00 0.5377912E+00 0.9624846E+00 0.4589300E+01 0.1166264E+00 0.1924688E+00 -0.2504897E+00 -0.5802096E-01
303 -1.491246 -6.010700 3.740856 0.1356589E+00 0.5377912E+00 0.9624846E+00 0.4589300E+01 0.1166264E+00 0.1924688E+00 -0.2504897E+00 -0.5802096E-01
304 -1.287074 -7.814888 -0.000000 0.5218720E-02 0.1897834E-01 0.5938831E-03 0.5701139E+00 0.1391251E+00 0.3613882E-02 -0.2483180E-02 0.1130703E-02
306 -1.091514 -5.493651 -1.559643 0.5258907E-02 0.2078507E-01 0.7063007E-03 0.5272552E+00 0.3030278E+00 0.3920805E-02 -0.2645342E-02 0.1275463E-02
307 -1.091514 -5.493651 1.559643 0.5258907E-02 0.2078507E-01 0.7063007E-03 0.5272552E+00 0.3030278E+00 0.3920805E-02 -0.2645342E-02 0.1275463E-02
315 1.287074 7.814888 -0.000000 0.5218720E-02 0.1897834E-01 0.5938831E-03 0.5701139E+00 0.1391251E+00 0.3613882E-02 -0.2483180E-02 0.1130703E-02
319 0.710736 -0.534234 -5.569239 0.3271090E-01 0.1400301E+00 0.4444485E-01 0.1646440E+01 0.1357614E-01 0.3294465E-01 -0.3088177E-01 0.2062875E-02
320 1.497305 -2.102842 -2.956848 0.4608514E-01 0.1780578E+00 0.8492219E-01 0.2292558E+01 0.2573426E-01 0.4668496E-01 -0.4885547E-01 -0.2170509E-02
321 1.497305 -2.102842 2.956848 0.4608514E-01 0.1780578E+00 0.8492219E-01 0.2292558E+01 0.2573426E-01 0.4668496E-01 -0.4885547E-01 -0.2170509E-02
322 0.710736 -0.534234 5.569239 0.3271090E-01 0.1400301E+00 0.4444485E-01 0.1646440E+01 0.1357614E-01 0.3294465E-01 -0.3088177E-01 0.2062875E-02
323 -0.710736 0.534234 -5.569239 0.3271090E-01 0.1400301E+00 0.4444485E-01 0.1646440E+01 0.1357614E-01 0.3294465E-01 -0.3088177E-01 0.2062875E-02
324 0.581393 -0.444437 -7.096161 0.2249534E+00 0.8739457E+00 0.2801595E+01 0.6560693E+01 0.1227221E-01 0.3845613E+00 -0.5506363E+00 -0.1660749E+00
325 1.097889 11.397794 -2.630667 0.3329876E+00 -0.1721434E+01 0.6243258E+01 -0.6403774E+01 0.3804494E-02 0.1724142E+00 -0.7751869E+00 -0.6027728E+00
326 1.097889 11.397794 2.630667 0.3329876E+00 -0.1721434E+01 0.6243258E+01 -0.6403774E+01 0.3804494E-02 0.1724142E+00 -0.7751869E+00 -0.6027728E+00
329 1.555109 -5.947141 -2.491707 0.1061004E+00 0.3525855E+00 0.4762145E+00 0.4647402E+01 0.7410449E-01 0.1270395E+00 -0.1659326E+00 -0.3889314E-01
330 1.555109 -5.947141 2.491707 0.1061004E+00 0.3525855E+00 0.4762145E+00 0.4647402E+01 0.7410449E-01 0.1270395E+00 -0.1659326E+00 -0.3889314E-01
331 2.328290 7.748914 -3.092499 0.1016322E+00 0.4155057E+00 0.5299388E+00 0.3670750E+01 0.4652199E-01 0.1328017E+00 -0.1617269E+00 -0.2892526E-01
332 2.449501 7.703000 -0.680662 0.2084961E-01 0.7262191E-01 0.1678249E-01 0.1498680E+01 0.4756271E-01 0.1663853E-01 -0.1512158E-01 0.1516951E-02
333 2.449501 7.703000 0.680662 0.2084961E-01 0.7262191E-01 0.1678249E-01 0.1498680E+01 0.4756271E-01 0.1663853E-01 -0.1512158E-01 0.1516951E-02
334 2.328290 7.748914 3.092499 0.1016322E+00 0.4155057E+00 0.5299388E+00 0.3670750E+01 0.4652199E-01 0.1328017E+00 -0.1617269E+00 -0.2892526E-01
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523 4.205941 -5.741339 0.748654 0.1336957E+00 0.5214631E+00 0.9193895E+00 0.4619398E+01 0.7152737E-01 0.1872791E+00 -0.2441924E+00 -0.5691331E-01
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539 5.628124 -1.244426 -2.095089 0.1391650E+00 0.5619513E+00 0.1052183E+01 0.4582803E+01 0.1094232E+00 0.2009632E+00 -0.2614386E+00 -0.6047540E-01
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543 -1.624970 7.346004 -1.718052 0.7337960E-01 0.3002848E+00 0.2531048E+00 0.2951472E+01 0.1806715E-01 0.8697590E-01 -0.9888059E-01 -0.1190469E-01
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552 1.227029 2.257805 5.528740 0.1412925E+00 0.6005279E+00 0.1121283E+01 0.4398235E+01 0.1516764E-01 0.2101406E+00 -0.2701492E+00 -0.6000863E-01
553 1.227029 2.257805 -5.528740 0.1412925E+00 0.6005279E+00 0.1121283E+01 0.4398235E+01 0.1516764E-01 0.2101406E+00 -0.2701492E+00 -0.6000863E-01
554 1.372099 2.828128 4.156233 0.2041470E+00 0.8025599E+00 0.2288851E+01 0.6077254E+01 0.5187851E-01 0.3369833E+00 -0.4733267E+00 -0.1363434E+00
557 -4.058116 7.222373 2.833688 0.3210378E+00 -0.1691678E+01 0.5857909E+01 -0.6131347E+01 0.1110910E-02 0.1502313E+00 -0.7233820E+00 -0.5731507E+00
558 -4.058116 7.222373 -2.833688 0.3210378E+00 -0.1691678E+01 0.5857909E+01 -0.6131347E+01 0.1110910E-02 0.1502313E+00 -0.7233820E+00 -0.5731507E+00
562 1.624970 -7.346004 -1.718052 0.7337960E-01 0.3002848E+00 0.2531048E+00 0.2951472E+01 0.1806715E-01 0.8697590E-01 -0.9888059E-01 -0.1190469E-01
563 1.624970 -7.346004 1.718052 0.7337960E-01 0.3002848E+00 0.2531048E+00 0.2951472E+01 0.1806715E-01 0.8697590E-01 -0.9888059E-01 -0.1190469E-01
564 2.590763 9.297540 -2.162082 0.1525492E+00 0.7059209E+00 0.1412077E+01 0.4251481E+01 0.5525654E-01 0.2427039E+00 -0.3089275E+00 -0.6622364E-01
565 2.638330 9.410398 -0.734886 0.1154234E+00 0.4262774E+00 0.6223419E+00 0.4423273E+01 0.7250213E-01 0.1496105E+00 -0.1926516E+00 -0.4304111E-01
566 2.638330 9.410398 0.734886 0.1154234E+00 0.4262774E+00 0.6223419E+00 0.4423273E+01 0.7250213E-01 0.1496105E+00 -0.1926516E+00 -0.4304111E-01
567 4.058116 -7.222373 -2.833688 0.3210378E+00 -0.1691678E+01 0.5857909E+01 -0.6131347E+01 0.1110910E-02 0.1502313E+00 -0.7233820E+00 -0.5731507E+00
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571 -1.777745 1.627536 4.331508 0.2116560E+00 0.8744013E+00 0.2568474E+01 0.5924070E+01 0.1445936E-01 0.3615675E+00 -0.5045346E+00 -0.1429672E+00
572 -1.497305 2.102842 -2.956848 0.4608514E-01 0.1780578E+00 0.8492219E-01 0.2292558E+01 0.2573426E-01 0.4668496E-01 -0.4885547E-01 -0.2170509E-02
573 0.802065 -2.455951 -1.617624 0.3381200E+00 -0.1770670E+01 0.6433546E+01 -0.6386464E+01 0.1787853E-01 0.1760683E+00 -0.7948040E+00 -0.6187357E+00
574 0.802065 -2.455951 1.617624 0.3381200E+00 -0.1770670E+01 0.6433546E+01 -0.6386464E+01 0.1787853E-01 0.1760683E+00 -0.7948040E+00 -0.6187357E+00
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579 4.960714 0.098808 1.720469 0.2363414E+00 0.8677367E+00 0.2986834E+01 0.7174498E+01 0.7249669E-02 0.4040217E+00 -0.5911093E+00 -0.1870876E+00
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587 0.536964 -9.071300 -1.672549 0.2109645E+00 0.8768323E+00 0.2576540E+01 0.5875512E+01 0.3626554E-01 0.3607986E+00 -0.5023892E+00 -0.1415906E+00
588 0.536964 -9.071300 1.672549 0.2109645E+00 0.8768323E+00 0.2576540E+01 0.5875512E+01 0.3626554E-01 0.3607986E+00 -0.5023892E+00 -0.1415906E+00
589 1.502073 -5.888363 -4.037949 0.2370693E+00 0.9376837E+00 0.3193405E+01 0.6673428E+01 0.6783086E-03 0.4170125E+00 -0.5996040E+00 -0.1825915E+00
590 1.502073 -5.888363 4.037949 0.2370693E+00 0.9376837E+00 0.3193405E+01 0.6673428E+01 0.6783086E-03 0.4170125E+00 -0.5996040E+00 -0.1825915E+00
591 2.590763 9.297540 2.162082 0.1525492E+00 0.7059209E+00 0.1412077E+01 0.4251481E+01 0.5525654E-01 0.2427039E+00 -0.3089275E+00 -0.6622364E-01
592 -2.887987 2.580383 4.547014 0.2258728E+00 0.9050652E+00 0.2902278E+01 0.6378321E+01 0.1116178E-01 0.3913774E+00 -0.5564885E+00 -0.1651111E+00
593 -1.777745 1.627536 -4.331508 0.2116560E+00 0.8744013E+00 0.2568474E+01 0.5924070E+01 0.1445936E-01 0.3615675E+00 -0.5045346E+00 -0.1429672E+00
594 -0.346731 4.296675 6.297410 0.3392445E+00 -0.1727224E+01 0.6429915E+01 -0.6583432E+01 0.5941859E-02 0.1859236E+00 -0.8036533E+00 -0.6177297E+00
595 -0.346731 4.296675 -6.297410 0.3392445E+00 -0.1727224E+01 0.6429915E+01 -0.6583432E+01 0.5941859E-02 0.1859236E+00 -0.8036533E+00 -0.6177297E+00
596 -2.303647 -6.583398 -2.530580 0.1411021E+00 0.5450664E+00 0.1043529E+01 0.4834886E+01 0.1364760E+00 0.2006500E+00 -0.2650333E+00 -0.6438337E-01
597 -2.303647 -6.583398 2.530580 0.1411021E+00 0.5450664E+00 0.1043529E+01 0.4834886E+01 0.1364760E+00 0.2006500E+00 -0.2650333E+00 -0.6438337E-01
598 2.355358 6.930232 -1.185671 0.3264555E+00 -0.1710881E+01 0.6038082E+01 -0.6233996E+01 0.7588273E-02 0.1592542E+00 -0.7462288E+00 -0.5869746E+00
599 2.355358 6.930232 1.185671 0.3264555E+00 -0.1710881E+01 0.6038082E+01 -0.6233996E+01 0.7588273E-02 0.1592542E+00 -0.7462288E+00 -0.5869746E+00
600 -1.097889 -11.397794 -2.630667 0.3329876E+00 -0.1721434E+01 0.6243258E+01 -0.6403774E+01 0.3804494E-02 0.1724142E+00 -0.7751869E+00 -0.6027728E+00
601 -1.097889 -11.397794 2.630667 0.3329876E+00 -0.1721434E+01 0.6243258E+01 -0.6403774E+01 0.3804494E-02 0.1724142E+00 -0.7751869E+00 -0.6027728E+00
602 1.298426 8.597755 -4.749642 0.3361873E+00 -0.1742192E+01 0.6439079E+01 -0.6429134E+01 0.8620817E-02 0.1763341E+00 -0.7882163E+00 -0.6118822E+00
603 1.777745 -1.627536 -4.331508 0.2116560E+00 0.8744013E+00 0.2568474E+01 0.5924070E+01 0.1445936E-01 0.3615675E+00 -0.5045346E+00 -0.1429672E+00
604 1.777745 -1.627536 4.331508 0.2116560E+00 0.8744013E+00 0.2568474E+01 0.5924070E+01 0.1445936E-01 0.3615675E+00 -0.5045346E+00 -0.1429672E+00
605 -2.385184 -10.646444 -0.727690 0.1274862E+00 0.4848117E+00 0.8043324E+00 0.4589996E+01 0.7283134E-01 0.1735221E+00 -0.2258413E+00 -0.5231918E-01
606 -2.385184 -10.646444 0.727690 0.1274862E+00 0.4848117E+00 0.8043324E+00 0.4589996E+01 0.7283134E-01 0.1735221E+00 -0.2258413E+00 -0.5231918E-01
607 -2.355358 -6.930232 -1.185671 0.3264555E+00 -0.1710881E+01 0.6038082E+01 -0.6233996E+01 0.7588273E-02 0.1592542E+00 -0.7462288E+00 -0.5869746E+00
608 -2.355358 -6.930232 1.185671 0.3264555E+00 -0.1710881E+01 0.6038082E+01 -0.6233996E+01 0.7588273E-02 0.1592542E+00 -0.7462288E+00 -0.5869746E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
200 -4.888730 0.983805 -0.000000 0.4745029E-01 0.1797462E+00 0.4342386E-01 0.2384249E+01 -0.3420129E+01 0.4781436E-01 -0.5069216E-01 -0.2877803E-02
205 -2.972869 7.439259 -2.463126 0.9066211E-02 0.3516854E-01 0.9857955E-03 0.7723874E+00 -0.1414668E+01 0.6993246E-02 -0.5194357E-02 0.1798889E-02
206 -3.019047 7.163139 -0.275257 0.3740697E-02 0.1428120E-01 0.1879900E-03 0.4349465E+00 -0.1641903E+01 0.2639015E-02 -0.1707730E-02 0.9312852E-03
207 -3.019047 7.163139 0.275257 0.3740697E-02 0.1428120E-01 0.1879900E-03 0.4349465E+00 -0.1641903E+01 0.2639015E-02 -0.1707730E-02 0.9312852E-03
208 -2.972869 7.439259 2.463126 0.9066211E-02 0.3516854E-01 0.9857955E-03 0.7723874E+00 -0.1414668E+01 0.6993246E-02 -0.5194357E-02 0.1798889E-02
211 -0.670528 -9.888071 0.000000 0.3500234E-02 0.1334763E-01 0.1167147E-03 0.4165855E+00 -0.1214746E+01 0.2456290E-02 -0.1575672E-02 0.8806181E-03
212 -2.535227 -4.944243 4.576720 0.6077872E-02 0.2562409E-01 0.5306591E-03 0.5443572E+00 -0.1462223E+01 0.4851876E-02 -0.3297729E-02 0.1554147E-02
214 -2.535227 -4.944243 -4.576720 0.6077872E-02 0.2562409E-01 0.5306591E-03 0.5443572E+00 -0.1462223E+01 0.4851876E-02 -0.3297729E-02 0.1554147E-02
228 -0.918951 -8.462051 -2.399103 0.6667415E-02 0.2825208E-01 0.5819368E-03 0.5760920E+00 -0.1352905E+01 0.5386839E-02 -0.3710657E-02 0.1676182E-02
229 -0.901839 -8.411793 -0.518547 0.3323303E-02 0.1268242E-01 0.1095936E-03 0.4021250E+00 -0.1287597E+01 0.2326233E-02 -0.1481861E-02 0.8443716E-03
230 -0.901839 -8.411793 0.518547 0.3323303E-02 0.1268242E-01 0.1095936E-03 0.4021250E+00 -0.1287597E+01 0.2326233E-02 -0.1481861E-02 0.8443716E-03
232 -0.918951 -8.462051 2.399103 0.6667415E-02 0.2825208E-01 0.5819368E-03 0.5760920E+00 -0.1352905E+01 0.5386839E-02 -0.3710657E-02 0.1676182E-02
235 -3.910451 3.058012 -2.282698 0.4996511E-02 0.2073491E-01 0.3731531E-03 0.4853135E+00 -0.1552728E+01 0.3875108E-02 -0.2566487E-02 0.1308620E-02
236 -1.036877 5.413645 -1.800598 0.2781595E-01 0.9731028E-01 0.1115513E-01 0.1808329E+01 -0.2208559E+01 0.2355042E-01 -0.2277328E-01 0.7771473E-03
237 -1.036877 5.413645 1.800598 0.2781595E-01 0.9731028E-01 0.1115513E-01 0.1808329E+01 -0.2208559E+01 0.2355042E-01 -0.2277328E-01 0.7771473E-03
238 -3.910451 3.058012 2.282698 0.4996511E-02 0.2073491E-01 0.3731531E-03 0.4853135E+00 -0.1552728E+01 0.3875108E-02 -0.2566487E-02 0.1308620E-02
239 0.448479 4.106426 4.368831 0.2229479E-01 0.8746765E-01 0.6025114E-02 0.1391355E+01 -0.1428209E+01 0.1964872E-01 -0.1743052E-01 0.2218196E-02
246 0.950966 5.589723 -1.993996 0.4876829E-02 0.1984424E-01 0.3282931E-03 0.4870137E+00 -0.1384125E+01 0.3710058E-02 -0.2459055E-02 0.1251003E-02
247 0.908943 5.935160 -1.144743 0.4349861E-02 0.1780554E-01 0.2612380E-03 0.4485907E+00 -0.1444723E+01 0.3300399E-02 -0.2149412E-02 0.1150987E-02
248 0.908943 5.935160 1.144743 0.4349861E-02 0.1780554E-01 0.2612380E-03 0.4485907E+00 -0.1444723E+01 0.3300399E-02 -0.2149412E-02 0.1150987E-02
250 0.950966 5.589723 1.993996 0.4876829E-02 0.1984424E-01 0.3282931E-03 0.4870137E+00 -0.1384125E+01 0.3710058E-02 -0.2459055E-02 0.1251003E-02
251 0.732617 6.433750 -3.366434 0.3411460E-01 0.1434875E+00 0.2308069E-01 0.1723321E+01 -0.2097348E+01 0.3421771E-01 -0.3256354E-01 0.1654165E-02
252 0.732617 6.433750 3.366434 0.3411460E-01 0.1434875E+00 0.2308069E-01 0.1723321E+01 -0.2097348E+01 0.3421771E-01 -0.3256354E-01 0.1654165E-02
255 -0.950966 -5.589723 -1.993996 0.4876829E-02 0.1984424E-01 0.3282931E-03 0.4870137E+00 -0.1384125E+01 0.3710058E-02 -0.2459055E-02 0.1251003E-02
256 -0.950966 -5.589723 1.993996 0.4876829E-02 0.1984424E-01 0.3282931E-03 0.4870137E+00 -0.1384125E+01 0.3710058E-02 -0.2459055E-02 0.1251003E-02
257 -0.908943 -5.935160 1.144743 0.4349861E-02 0.1780554E-01 0.2612380E-03 0.4485907E+00 -0.1444723E+01 0.3300399E-02 -0.2149412E-02 0.1150987E-02
258 2.298083 -5.454329 -0.833565 0.2759330E-01 0.1020340E+00 0.1524296E-01 0.1701666E+01 -0.5296789E+01 0.2424015E-01 -0.2297181E-01 0.1268340E-02
260 2.298083 -5.454329 0.833565 0.2759330E-01 0.1020340E+00 0.1524296E-01 0.1701666E+01 -0.5296789E+01 0.2424015E-01 -0.2297181E-01 0.1268340E-02
261 -0.908943 -5.935160 -1.144743 0.4349861E-02 0.1780554E-01 0.2612380E-03 0.4485907E+00 -0.1444723E+01 0.3300399E-02 -0.2149412E-02 0.1150987E-02
262 3.910451 -3.058012 2.282698 0.4996511E-02 0.2073491E-01 0.3731531E-03 0.4853135E+00 -0.1552728E+01 0.3875108E-02 -0.2566487E-02 0.1308620E-02
269 1.309492 -3.507988 -2.171543 0.7264928E-02 0.2944161E-01 0.5800224E-03 0.6378284E+00 -0.1229495E+01 0.5689380E-02 -0.4018359E-02 0.1671022E-02
272 1.309492 -3.507988 2.171543 0.7264928E-02 0.2944161E-01 0.5800224E-03 0.6378284E+00 -0.1229495E+01 0.5689380E-02 -0.4018359E-02 0.1671022E-02
274 3.910451 -3.058012 -2.282698 0.4996511E-02 0.2073491E-01 0.3731531E-03 0.4853135E+00 -0.1552728E+01 0.3875108E-02 -0.2566487E-02 0.1308620E-02
284 -2.484477 -8.018628 -1.317776 0.1180210E-01 0.5073060E-01 0.1973550E-02 0.8310144E+00 -0.1377446E+01 0.1021168E-01 -0.7740705E-02 0.2470973E-02
285 -2.484477 -8.018628 1.317776 0.1180210E-01 0.5073060E-01 0.1973550E-02 0.8310144E+00 -0.1377446E+01 0.1021168E-01 -0.7740705E-02 0.2470973E-02
293 -1.461017 -7.497877 -0.301529 0.4773323E-02 0.1775413E-01 0.2854491E-03 0.5252286E+00 -0.1618671E+01 0.3347563E-02 -0.2256593E-02 0.1090970E-02
296 -1.461017 -7.497877 0.301529 0.4773323E-02 0.1775413E-01 0.2854491E-03 0.5252286E+00 -0.1618671E+01 0.3347563E-02 -0.2256593E-02 0.1090970E-02
300 -0.864828 -6.829876 -1.366485 0.5390705E-02 0.2187367E-01 0.3501343E-03 0.5221165E+00 -0.1352955E+01 0.4121470E-02 -0.2774523E-02 0.1346947E-02
301 -0.864828 -6.829876 1.366485 0.5390705E-02 0.2187367E-01 0.3501343E-03 0.5221165E+00 -0.1352955E+01 0.4121470E-02 -0.2774523E-02 0.1346947E-02
305 -0.448479 -4.106426 -4.368831 0.2229479E-01 0.8746765E-01 0.6025114E-02 0.1391355E+01 -0.1428209E+01 0.1964872E-01 -0.1743052E-01 0.2218196E-02
308 -0.448479 -4.106426 4.368831 0.2229479E-01 0.8746765E-01 0.6025114E-02 0.1391355E+01 -0.1428209E+01 0.1964872E-01 -0.1743052E-01 0.2218196E-02
309 0.168553 -2.148815 4.849406 0.6578067E-02 0.2522438E-01 0.4638980E-03 0.6308941E+00 -0.1332691E+01 0.4867144E-02 -0.3428191E-02 0.1438952E-02
310 0.168553 -2.148815 -4.849406 0.6578067E-02 0.2522438E-01 0.4638980E-03 0.6308941E+00 -0.1332691E+01 0.4867144E-02 -0.3428191E-02 0.1438952E-02
311 0.864828 6.829876 -1.366485 0.5390705E-02 0.2187367E-01 0.3501343E-03 0.5221165E+00 -0.1352955E+01 0.4121470E-02 -0.2774523E-02 0.1346947E-02
312 0.864828 6.829876 1.366485 0.5390705E-02 0.2187367E-01 0.3501343E-03 0.5221165E+00 -0.1352955E+01 0.4121470E-02 -0.2774523E-02 0.1346947E-02
314 1.461017 7.497877 -0.301529 0.4773323E-02 0.1775413E-01 0.2854491E-03 0.5252286E+00 -0.1618671E+01 0.3347563E-02 -0.2256593E-02 0.1090970E-02
316 1.461017 7.497877 0.301529 0.4773323E-02 0.1775413E-01 0.2854491E-03 0.5252286E+00 -0.1618671E+01 0.3347563E-02 -0.2256593E-02 0.1090970E-02
318 0.918951 8.462051 -2.399103 0.6667415E-02 0.2825208E-01 0.5819368E-03 0.5760920E+00 -0.1352905E+01 0.5386839E-02 -0.3710657E-02 0.1676182E-02
327 1.036877 -5.413645 -1.800598 0.2781595E-01 0.9731028E-01 0.1115513E-01 0.1808329E+01 -0.2208559E+01 0.2355042E-01 -0.2277328E-01 0.7771473E-03
328 1.036877 -5.413645 1.800598 0.2781595E-01 0.9731028E-01 0.1115513E-01 0.1808329E+01 -0.2208559E+01 0.2355042E-01 -0.2277328E-01 0.7771473E-03
335 2.484477 8.018628 -1.317776 0.1180210E-01 0.5073060E-01 0.1973550E-02 0.8310144E+00 -0.1377446E+01 0.1021168E-01 -0.7740705E-02 0.2470973E-02
336 2.484477 8.018628 1.317776 0.1180210E-01 0.5073060E-01 0.1973550E-02 0.8310144E+00 -0.1377446E+01 0.1021168E-01 -0.7740705E-02 0.2470973E-02
339 2.535227 4.944243 -4.576720 0.6077872E-02 0.2562409E-01 0.5306591E-03 0.5443572E+00 -0.1462223E+01 0.4851876E-02 -0.3297729E-02 0.1554147E-02
340 3.019047 -7.163139 0.275257 0.3740697E-02 0.1428120E-01 0.1879900E-03 0.4349465E+00 -0.1641903E+01 0.2639015E-02 -0.1707730E-02 0.9312852E-03
342 2.972869 -7.439259 2.463126 0.9066211E-02 0.3516854E-01 0.9857955E-03 0.7723874E+00 -0.1414668E+01 0.6993246E-02 -0.5194357E-02 0.1798889E-02
343 3.019047 -7.163139 -0.275257 0.3740697E-02 0.1428120E-01 0.1879900E-03 0.4349465E+00 -0.1641903E+01 0.2639015E-02 -0.1707730E-02 0.9312852E-03
346 3.639053 -5.317602 -0.000000 0.4172874E-01 0.1631007E+00 0.3909102E-01 0.2121042E+01 -0.6803326E+01 0.4159777E-01 -0.4242036E-01 -0.8225882E-03
357 -1.045995 7.051412 -0.995455 0.2340551E-01 0.8324563E-01 0.6999159E-02 0.1585314E+01 -0.1795484E+01 0.1937304E-01 -0.1793467E-01 0.1438367E-02
360 -1.045995 7.051412 0.995455 0.2340551E-01 0.8324563E-01 0.6999159E-02 0.1585314E+01 -0.1795484E+01 0.1937304E-01 -0.1793467E-01 0.1438367E-02
361 -2.459721 -9.998317 -0.000000 0.4436662E-01 0.1694843E+00 0.3789614E-01 0.2260707E+01 -0.3280805E+01 0.4421216E-01 -0.4605323E-01 -0.1841070E-02
365 1.107221 -7.029859 -2.185822 0.4024891E-01 0.1630527E+00 0.3312773E-01 0.1997754E+01 -0.2596798E+01 0.4074791E-01 -0.4073265E-01 0.1525966E-04
370 0.732744 -3.489251 -2.533193 0.7472884E-02 0.3154462E-01 0.6056696E-03 0.6239766E+00 -0.1184380E+01 0.6077565E-02 -0.4268976E-02 0.1808589E-02
371 0.732744 -3.489251 2.533193 0.7472884E-02 0.3154462E-01 0.6056696E-03 0.6239766E+00 -0.1184380E+01 0.6077565E-02 -0.4268976E-02 0.1808589E-02
375 0.150328 -2.724909 -3.302183 0.1182914E-01 0.5095114E-01 0.2216657E-02 0.8305792E+00 -0.1529635E+01 0.1025515E-01 -0.7772508E-02 0.2482638E-02
376 0.150328 -2.724909 3.302183 0.1182914E-01 0.5095114E-01 0.2216657E-02 0.8305792E+00 -0.1529635E+01 0.1025515E-01 -0.7772508E-02 0.2482638E-02
377 -0.168553 2.148815 4.849406 0.6578067E-02 0.2522438E-01 0.4638980E-03 0.6308941E+00 -0.1332691E+01 0.4867144E-02 -0.3428191E-02 0.1438952E-02
378 -0.168553 2.148815 -4.849406 0.6578067E-02 0.2522438E-01 0.4638980E-03 0.6308941E+00 -0.1332691E+01 0.4867144E-02 -0.3428191E-02 0.1438952E-02
388 -2.521954 5.348365 -2.159491 0.3939499E-01 0.1622668E+00 0.3600805E-01 0.1936950E+01 -0.4013529E+01 0.4014042E-01 -0.3971413E-01 0.4262887E-03
389 -2.298083 5.454329 0.833565 0.2759330E-01 0.1020340E+00 0.1524296E-01 0.1701666E+01 -0.5296789E+01 0.2424015E-01 -0.2297181E-01 0.1268340E-02
390 -2.298083 5.454329 -0.833565 0.2759330E-01 0.1020340E+00 0.1524296E-01 0.1701666E+01 -0.5296789E+01 0.2424015E-01 -0.2297181E-01 0.1268340E-02
391 -2.521954 5.348365 2.159491 0.3939499E-01 0.1622668E+00 0.3600805E-01 0.1936950E+01 -0.4013529E+01 0.4014042E-01 -0.3971413E-01 0.4262887E-03
394 -0.732617 -6.433750 -3.366434 0.3411460E-01 0.1434875E+00 0.2308069E-01 0.1723321E+01 -0.2097348E+01 0.3421771E-01 -0.3256354E-01 0.1654165E-02
398 -3.639053 5.317602 0.000000 0.4172874E-01 0.1631007E+00 0.3909102E-01 0.2121042E+01 -0.6803326E+01 0.4159777E-01 -0.4242036E-01 -0.8225882E-03
400 0.670528 9.888071 0.000000 0.3500234E-02 0.1334763E-01 0.1167147E-03 0.4165855E+00 -0.1214746E+01 0.2456290E-02 -0.1575672E-02 0.8806181E-03
401 -1.107221 7.029859 -2.185822 0.4024891E-01 0.1630527E+00 0.3312773E-01 0.1997754E+01 -0.2596798E+01 0.4074791E-01 -0.4073265E-01 0.1525966E-04
402 -1.107221 7.029859 2.185822 0.4024891E-01 0.1630527E+00 0.3312773E-01 0.1997754E+01 -0.2596798E+01 0.4074791E-01 -0.4073265E-01 0.1525966E-04
404 0.901839 8.411793 -0.518547 0.3323303E-02 0.1268242E-01 0.1095936E-03 0.4021250E+00 -0.1287597E+01 0.2326233E-02 -0.1481861E-02 0.8443716E-03
405 0.901839 8.411793 0.518547 0.3323303E-02 0.1268242E-01 0.1095936E-03 0.4021250E+00 -0.1287597E+01 0.2326233E-02 -0.1481861E-02 0.8443716E-03
411 0.918951 8.462051 2.399103 0.6667415E-02 0.2825208E-01 0.5819368E-03 0.5760920E+00 -0.1352905E+01 0.5386839E-02 -0.3710657E-02 0.1676182E-02
416 2.535227 4.944243 4.576720 0.6077872E-02 0.2562409E-01 0.5306591E-03 0.5443572E+00 -0.1462223E+01 0.4851876E-02 -0.3297729E-02 0.1554147E-02
419 1.045995 -7.051412 -0.995455 0.2340551E-01 0.8324563E-01 0.6999159E-02 0.1585314E+01 -0.1795484E+01 0.1937304E-01 -0.1793467E-01 0.1438367E-02
422 1.045995 -7.051412 0.995455 0.2340551E-01 0.8324563E-01 0.6999159E-02 0.1585314E+01 -0.1795484E+01 0.1937304E-01 -0.1793467E-01 0.1438367E-02
425 2.972869 -7.439259 -2.463126 0.9066211E-02 0.3516854E-01 0.9857955E-03 0.7723874E+00 -0.1414668E+01 0.6993246E-02 -0.5194357E-02 0.1798889E-02
436 -1.926196 3.654066 -3.492499 0.3492527E-01 0.1435138E+00 0.2335269E-01 0.1791785E+01 -0.2103246E+01 0.3463337E-01 -0.3338830E-01 0.1245070E-02
437 -1.309492 3.507988 -2.171543 0.7264928E-02 0.2944161E-01 0.5800224E-03 0.6378284E+00 -0.1229495E+01 0.5689380E-02 -0.4018359E-02 0.1671022E-02
438 -1.309492 3.507988 2.171543 0.7264928E-02 0.2944161E-01 0.5800224E-03 0.6378284E+00 -0.1229495E+01 0.5689380E-02 -0.4018359E-02 0.1671022E-02
439 -1.926196 3.654066 3.492499 0.3492527E-01 0.1435138E+00 0.2335269E-01 0.1791785E+01 -0.2103246E+01 0.3463337E-01 -0.3338830E-01 0.1245070E-02
447 -0.732744 3.489251 2.533193 0.7472884E-02 0.3154462E-01 0.6056696E-03 0.6239766E+00 -0.1184380E+01 0.6077565E-02 -0.4268976E-02 0.1808589E-02
448 -0.732744 3.489251 -2.533193 0.7472884E-02 0.3154462E-01 0.6056696E-03 0.6239766E+00 -0.1184380E+01 0.6077565E-02 -0.4268976E-02 0.1808589E-02
491 -1.041325 7.857569 -0.233989 0.2701938E-01 0.9903080E-01 0.1361410E-01 0.1692916E+01 -0.4287544E+01 0.2349058E-01 -0.2222347E-01 0.1267117E-02
492 -1.041325 7.857569 0.233989 0.2701938E-01 0.9903080E-01 0.1361410E-01 0.1692916E+01 -0.4287544E+01 0.2349058E-01 -0.2222347E-01 0.1267117E-02
507 2.459721 9.998317 0.000000 0.4436662E-01 0.1694843E+00 0.3789614E-01 0.2260707E+01 -0.3280805E+01 0.4421216E-01 -0.4605323E-01 -0.1841070E-02
520 1.041325 -7.857569 -0.233989 0.2701938E-01 0.9903080E-01 0.1361410E-01 0.1692916E+01 -0.4287544E+01 0.2349058E-01 -0.2222347E-01 0.1267117E-02
521 1.041325 -7.857569 0.233989 0.2701938E-01 0.9903080E-01 0.1361410E-01 0.1692916E+01 -0.4287544E+01 0.2349058E-01 -0.2222347E-01 0.1267117E-02
522 1.107221 -7.029859 2.185822 0.4024891E-01 0.1630527E+00 0.3312773E-01 0.1997754E+01 -0.2596798E+01 0.4074791E-01 -0.4073265E-01 0.1525966E-04
530 -0.150328 2.724909 -3.302183 0.1182914E-01 0.5095114E-01 0.2216657E-02 0.8305792E+00 -0.1529635E+01 0.1025515E-01 -0.7772508E-02 0.2482638E-02
531 -0.150328 2.724909 3.302183 0.1182914E-01 0.5095114E-01 0.2216657E-02 0.8305792E+00 -0.1529635E+01 0.1025515E-01 -0.7772508E-02 0.2482638E-02
532 0.448479 4.106426 -4.368831 0.2229479E-01 0.8746765E-01 0.6025114E-02 0.1391355E+01 -0.1428209E+01 0.1964872E-01 -0.1743052E-01 0.2218196E-02
541 -1.136561 -10.359659 -1.990592 0.1733650E-01 0.6879946E-01 0.5748695E-02 0.1163136E+01 -0.2587690E+01 0.1480087E-01 -0.1240188E-01 0.2398990E-02
542 -1.136561 -10.359659 1.990592 0.1733650E-01 0.6879946E-01 0.5748695E-02 0.1163136E+01 -0.2587690E+01 0.1480087E-01 -0.1240188E-01 0.2398990E-02
555 2.521954 -5.348365 -2.159491 0.3939499E-01 0.1622668E+00 0.3600805E-01 0.1936950E+01 -0.4013529E+01 0.4014042E-01 -0.3971413E-01 0.4262887E-03
556 2.521954 -5.348365 2.159491 0.3939499E-01 0.1622668E+00 0.3600805E-01 0.1936950E+01 -0.4013529E+01 0.4014042E-01 -0.3971413E-01 0.4262887E-03
559 1.136561 10.359659 1.990592 0.1733650E-01 0.6879946E-01 0.5748695E-02 0.1163136E+01 -0.2587690E+01 0.1480087E-01 -0.1240188E-01 0.2398990E-02
560 1.136561 10.359659 -1.990592 0.1733650E-01 0.6879946E-01 0.5748695E-02 0.1163136E+01 -0.2587690E+01 0.1480087E-01 -0.1240188E-01 0.2398990E-02
561 -0.732617 -6.433750 3.366434 0.3411460E-01 0.1434875E+00 0.2308069E-01 0.1723321E+01 -0.2097348E+01 0.3421771E-01 -0.3256354E-01 0.1654165E-02
578 4.888730 -0.983805 -0.000000 0.4745029E-01 0.1797462E+00 0.4342386E-01 0.2384249E+01 -0.3420129E+01 0.4781436E-01 -0.5069216E-01 -0.2877803E-02
580 1.926196 -3.654066 3.492499 0.3492527E-01 0.1435138E+00 0.2335269E-01 0.1791785E+01 -0.2103246E+01 0.3463337E-01 -0.3338830E-01 0.1245070E-02
581 1.926196 -3.654066 -3.492499 0.3492527E-01 0.1435138E+00 0.2335269E-01 0.1791785E+01 -0.2103246E+01 0.3463337E-01 -0.3338830E-01 0.1245070E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
204 -2.770281 6.925116 -0.000000 0.3508621E-02 0.1380093E-01 0.8939773E-04 0.4045126E+00 -0.3446490E+00 0.2532766E-02 -0.1615299E-02 0.9174674E-03
226 -0.670921 -8.789426 0.000000 0.2682705E-02 0.1051041E-01 0.3933329E-04 0.3395850E+00 -0.3662296E+00 0.1900451E-02 -0.1173299E-02 0.7271517E-03
227 -1.136397 -7.979268 -1.217772 0.2433207E-02 0.9943431E-02 0.3703625E-04 0.3050531E+00 -0.4279994E+00 0.1783625E-02 -0.1081392E-02 0.7022328E-03
231 -1.136397 -7.979268 1.217772 0.2433207E-02 0.9943431E-02 0.3703625E-04 0.3050531E+00 -0.4279994E+00 0.1783625E-02 -0.1081392E-02 0.7022328E-03
259 2.770281 -6.925116 -0.000000 0.3508621E-02 0.1380093E-01 0.8939773E-04 0.4045126E+00 -0.3446490E+00 0.2532766E-02 -0.1615299E-02 0.9174674E-03
299 -0.737281 -6.104277 -1.441677 0.4149362E-02 0.1742309E-01 0.1464093E-03 0.4237636E+00 -0.1888973E+00 0.3211484E-02 -0.2067196E-02 0.1144288E-02
302 -0.737281 -6.104277 1.441677 0.4149362E-02 0.1742309E-01 0.1464093E-03 0.4237636E+00 -0.1888973E+00 0.3211484E-02 -0.2067196E-02 0.1144288E-02
313 0.737281 6.104277 -1.441677 0.4149362E-02 0.1742309E-01 0.1464093E-03 0.4237636E+00 -0.1888973E+00 0.3211484E-02 -0.2067196E-02 0.1144288E-02
317 0.737281 6.104277 1.441677 0.4149362E-02 0.1742309E-01 0.1464093E-03 0.4237636E+00 -0.1888973E+00 0.3211484E-02 -0.2067196E-02 0.1144288E-02
426 1.136397 7.979268 1.217772 0.2433207E-02 0.9943431E-02 0.3703625E-04 0.3050531E+00 -0.4279994E+00 0.1783625E-02 -0.1081392E-02 0.7022328E-03
427 1.136397 7.979268 -1.217772 0.2433207E-02 0.9943431E-02 0.3703625E-04 0.3050531E+00 -0.4279994E+00 0.1783625E-02 -0.1081392E-02 0.7022328E-03
446 0.670921 8.789426 -0.000000 0.2682705E-02 0.1051041E-01 0.3933329E-04 0.3395850E+00 -0.3662296E+00 0.1900451E-02 -0.1173299E-02 0.7271517E-03
477 1.125699 -3.527605 -2.391936 0.7147902E-02 0.2963388E-01 0.3911385E-03 0.6167687E+00 -0.8123882E+00 0.5700532E-02 -0.3992594E-02 0.1707938E-02
478 1.125699 -3.527605 2.391936 0.7147902E-02 0.2963388E-01 0.3911385E-03 0.6167687E+00 -0.8123882E+00 0.5700532E-02 -0.3992594E-02 0.1707938E-02
545 -1.125699 3.527605 -2.391936 0.7147902E-02 0.2963388E-01 0.3911385E-03 0.6167687E+00 -0.8123882E+00 0.5700532E-02 -0.3992594E-02 0.1707938E-02
546 -1.125699 3.527605 2.391936 0.7147902E-02 0.2963388E-01 0.3911385E-03 0.6167687E+00 -0.8123882E+00 0.5700532E-02 -0.3992594E-02 0.1707938E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 444 1 18 2.014337 2.014518 24
2 276 1 42 1.991389 1.992091 27
3 434 1 43 2.421389 2.421692 30
4 472 2 43 1.777851 1.778420 24
5 474 2 48 1.649804 1.652231 24
6 353 3 8 2.925762 2.932039 31
7 525 3 43 1.732801 1.732888 24
8 233 4 30 1.952138 1.952719 24
9 469 4 43 1.908927 1.909402 23
10 501 5 18 2.088651 2.088804 25
11 471 5 43 2.462568 2.462638 27
12 298 5 44 1.943817 1.944154 28
13 514 6 32 0.979600 0.979743 20
14 288 6 44 1.949988 1.951922 27
15 306 7 12 3.226801 3.237572 35
16 294 7 38 3.128170 3.200662 35
17 596 7 44 1.929018 1.930787 23
18 607 7 50 0.989530 0.989655 20
19 202 8 44 1.719936 1.719946 21
20 508 9 20 1.873473 1.874146 25
21 289 9 44 2.050986 2.051366 25
22 412 10 18 2.026643 2.026808 24
23 485 10 40 2.000159 2.000644 24
24 292 10 44 2.345435 2.345739 27
25 589 11 18 1.718329 1.718334 20
26 441 12 18 2.361500 2.362011 27
27 442 12 28 1.779312 1.779441 23
28 266 12 45 1.968804 1.993131 26
29 209 13 20 1.952839 1.954234 23
30 363 13 31 2.758376 2.951067 33
31 600 13 55 0.982576 0.982706 20
32 550 14 20 1.728043 1.728068 22
33 539 15 22 1.933058 1.934592 23
34 577 16 22 1.720814 1.720850 23
35 424 17 19 3.408074 3.423237 37
36 451 17 41 1.952559 1.953130 23
37 523 17 95 1.952559 1.953139 27
38 264 18 23 2.112430 2.112817 26
39 329 18 49 2.067589 2.067669 24
40 465 19 38 2.600089 2.601826 29
41 462 19 40 1.949064 1.949765 25
42 463 19 96 1.949064 1.949764 25
43 509 20 21 2.019672 2.019972 25
44 282 20 31 2.683890 2.684281 31
45 605 20 54 1.976744 1.977186 23
46 304 21 38 3.247352 3.252340 35
47 290 21 50 2.014991 2.021038 26
48 510 21 99 2.019672 2.019972 25
49 286 21 103 2.014991 2.021038 26
50 584 22 29 1.964471 1.964842 23
51 583 22 52 1.906756 1.906974 23
52 569 22 56 1.980312 1.980631 25
53 380 23 41 1.951974 1.952379 25
54 373 23 42 2.323675 2.324198 27
55 506 24 30 1.738778 1.738813 22
56 499 25 30 1.952138 1.952718 25
57 553 25 175 1.908927 1.909400 23
58 385 26 41 1.732316 1.732422 26
59 350 26 57 2.075357 2.129963 27
60 320 27 42 2.407253 2.408232 31
61 573 27 45 0.982061 0.982105 18
62 497 27 48 1.014057 1.014145 17
63 372 28 36 2.068385 2.068919 27
64 413 28 38 1.819821 1.820088 24
65 415 28 49 2.328921 2.329036 29
66 341 28 65 2.328921 2.329039 29
67 443 28 80 1.779312 1.779440 24
68 275 29 36 3.681310 3.684150 39
69 585 29 98 1.964471 1.964841 23
70 323 30 39 2.499037 2.499164 29
71 324 30 47 1.738778 1.738818 24
72 319 30 53 2.499037 2.499167 31
73 587 31 40 1.760376 1.760568 22
74 273 33 42 1.737147 1.737156 21
75 495 34 46 0.977408 0.977490 16
76 595 35 139 0.977408 0.977492 18
77 381 36 41 2.132587 2.133102 25
78 382 36 95 2.132587 2.133102 25
79 567 37 51 0.993473 0.993686 19
80 344 37 58 2.149948 2.157460 29
81 420 38 40 2.475016 2.476007 29
82 295 38 85 3.128170 3.200663 35
83 421 38 96 2.475016 2.476009 30
84 593 39 176 1.756550 1.756721 21
85 562 40 49 2.199799 2.200081 25
86 461 40 58 1.746809 1.746849 24
87 345 41 49 2.220923 2.221181 28
88 449 41 51 1.900365 1.901881 24
89 270 42 52 1.945611 1.945852 23
90 603 42 53 1.756550 1.756700 20
91 503 43 46 1.998109 2.000270 24
92 606 54 99 1.976744 1.977185 23
93 570 56 98 1.980312 1.980631 25
94 496 59 67 0.977408 0.977490 16
95 515 60 86 0.979600 0.979741 19
96 464 61 96 1.746809 1.746847 25
97 348 61 106 2.149948 2.157461 28
98 604 62 94 1.756550 1.756700 20
99 322 62 97 2.499037 2.499165 29
100 271 63 94 1.945611 1.945851 23
101 586 63 98 1.906756 1.906974 23
102 450 64 95 1.900365 1.901876 23
103 568 64 106 0.993473 0.993685 19
104 347 65 95 2.220923 2.221180 28
105 563 65 96 2.199799 2.200083 25
106 330 65 100 2.067589 2.067671 24
107 476 66 97 1.738778 1.738814 25
108 504 67 93 1.998109 2.000270 25
109 362 68 97 2.499037 2.499169 33
110 571 68 171 1.756550 1.756722 22
111 268 69 94 1.737147 1.737157 23
112 364 70 79 2.758376 2.951069 33
113 588 70 96 1.760376 1.760569 22
114 283 70 99 2.683890 2.684280 31
115 321 71 94 2.407253 2.408229 31
116 498 71 104 1.014057 1.014144 18
117 574 71 105 0.982061 0.982107 18
118 384 72 95 1.732316 1.732422 24
119 349 72 101 2.075357 2.129963 27
120 547 73 97 1.952138 1.952716 25
121 552 73 172 1.908927 1.909399 23
122 505 74 97 1.738778 1.738810 24
123 374 75 94 2.323675 2.324197 27
124 383 75 95 1.951974 1.952382 25
125 267 75 100 2.112430 2.112815 26
126 579 76 98 1.720814 1.720851 23
127 540 77 98 1.933058 1.934592 23
128 551 78 99 1.728043 1.728069 22
129 210 79 99 1.952839 1.954233 23
130 601 79 102 0.982576 0.982705 20
131 307 80 85 3.226801 3.237572 35
132 263 80 100 2.361500 2.362014 31
133 265 80 105 1.968804 1.993130 27
134 590 81 100 1.718329 1.718334 20
135 297 82 92 2.345435 2.345739 29
136 484 82 96 2.000159 2.000646 25
137 414 82 100 2.026643 2.026809 27
138 287 83 92 2.050986 2.051368 26
139 511 83 99 1.873473 1.874141 23
140 354 84 89 2.925762 2.932039 31
141 203 84 92 1.719936 1.719948 21
142 597 85 92 1.929018 1.930786 23
143 608 85 103 0.989530 0.989655 21
144 291 86 92 1.949988 1.951919 27
145 303 87 92 1.943817 1.944152 28
146 213 87 93 2.462568 2.462638 27
147 502 87 100 2.088651 2.088803 25
148 470 88 93 1.908927 1.909406 26
149 234 88 97 1.952138 1.952717 25
150 524 89 93 1.732801 1.732890 24
151 473 90 93 1.777851 1.778421 25
152 475 90 104 1.649804 1.652231 25
153 435 91 93 2.421389 2.421641 27
154 277 91 94 1.991389 1.992092 28
155 445 91 100 2.014337 2.014518 24
156 594 107 128 0.977408 0.977492 17
157 526 108 166 2.014337 2.014518 25
158 352 108 171 1.991389 1.992089 27
159 367 108 172 2.421389 2.421640 27
160 554 109 172 1.777851 1.778422 22
161 486 109 185 1.649804 1.652208 23
162 423 110 114 2.925762 2.932039 31
163 337 110 172 1.732801 1.732889 26
164 440 111 166 2.088651 2.088806 26
165 479 111 172 2.462568 2.462638 27
166 538 111 173 1.943817 1.944143 23
167 549 112 173 1.949988 1.951910 23
168 500 112 189 0.979600 0.979742 18
169 254 113 118 3.226801 3.237572 35
170 249 113 140 3.128170 3.200660 35
171 576 113 173 1.929018 1.930788 23
172 599 113 186 0.989530 0.989657 21
173 429 114 173 1.719936 1.719949 26
174 591 115 167 1.873473 1.874138 23
175 334 115 173 2.050986 2.051364 26
176 408 116 166 2.026643 2.026808 25
177 409 116 169 2.000159 2.000643 25
178 217 116 173 2.345435 2.345738 27
179 483 117 166 1.718329 1.718334 20
180 243 118 166 2.361500 2.362018 32
181 242 118 179 1.779312 1.779446 26
182 396 118 184 1.968804 1.993141 28
183 519 119 126 2.758376 2.951068 35
184 534 119 167 1.952839 1.954231 23
185 326 119 187 0.982576 0.982703 20
186 488 120 167 1.728043 1.728071 25
187 201 121 168 1.933058 1.934594 23
188 453 122 168 1.720814 1.720848 22
189 456 123 166 2.112430 2.112816 25
190 356 123 170 1.951974 1.952371 23
191 490 123 171 2.323675 2.324195 27
192 359 124 170 1.732316 1.732422 22
193 387 124 188 2.075357 2.129963 27
194 432 125 171 2.407253 2.408228 31
195 517 125 184 0.982061 0.982109 18
196 529 125 185 1.014057 1.014146 17
197 460 126 167 2.683890 2.684281 31
198 494 126 169 1.760376 1.760555 21
199 592 127 171 1.737147 1.737159 23
200 366 128 172 1.998109 2.000272 27
201 482 129 166 2.067589 2.067671 24
202 544 129 169 2.199799 2.200084 25
203 221 129 170 2.220923 2.221183 26
204 457 129 179 2.328921 2.329034 27
205 281 130 170 1.900365 1.901886 27
206 557 130 183 0.993473 0.993689 18
207 430 131 168 1.906756 1.906980 26
208 513 131 171 1.945611 1.945852 23
209 224 132 169 1.746809 1.746841 25
210 393 132 183 2.149948 2.157461 28
211 223 133 178 1.746809 1.746843 24
212 392 133 195 2.149948 2.157461 29
213 198 134 168 1.980312 1.980608 23
214 197 134 180 1.980312 1.980609 23
215 533 135 167 1.976744 1.977184 23
216 536 135 181 1.976744 1.977185 23
217 512 136 176 1.945611 1.945853 23
218 466 136 180 1.906756 1.906974 23
219 280 137 177 1.900365 1.901887 26
220 558 137 195 0.993473 0.993690 20
221 215 138 177 2.220923 2.221184 27
222 543 138 178 2.199799 2.200082 25
223 458 138 179 2.328921 2.329037 29
224 481 138 182 2.067589 2.067669 24
225 369 139 175 1.998109 2.000270 25
226 315 140 148 3.247352 3.252337 35
227 218 140 149 2.600089 2.601826 29
228 245 140 160 3.128170 3.200659 35
229 225 140 169 2.475016 2.476006 29
230 222 140 178 2.475016 2.476004 29
231 407 140 179 1.819821 1.820088 26
232 431 141 144 3.681310 3.684150 39
233 455 141 170 2.132587 2.133109 26
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235 399 141 179 2.068385 2.068925 27
236 433 142 176 1.737147 1.737159 25
237 518 143 154 2.758376 2.951066 34
238 493 143 178 1.760376 1.760568 24
239 459 143 181 2.683890 2.684282 31
240 468 144 168 1.964471 1.964839 23
241 467 144 180 1.964471 1.964840 23
242 572 145 176 2.407253 2.408226 27
243 528 145 193 1.014057 1.014146 17
244 516 145 194 0.982061 0.982109 18
245 358 146 177 1.732316 1.732421 22
246 386 146 190 2.075357 2.129963 27
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248 355 147 177 1.951974 1.952370 23
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250 566 148 167 2.019672 2.019971 24
251 565 148 181 2.019672 2.019971 24
252 333 148 186 2.014991 2.021038 26
253 332 148 192 2.014991 2.021038 26
254 403 149 150 3.408074 3.423237 37
255 220 149 169 1.949064 1.949768 26
256 216 149 178 1.949064 1.949769 26
257 279 150 170 1.952559 1.953137 26
258 278 150 177 1.952559 1.953137 27
259 452 151 180 1.720814 1.720847 22
260 199 152 180 1.933058 1.934595 23
261 582 153 181 1.728043 1.728070 23
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263 325 154 191 0.982576 0.982705 21
264 253 155 160 3.226801 3.237572 35
265 241 155 179 1.779312 1.779446 23
266 240 155 182 2.361500 2.362012 27
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268 480 156 182 1.718329 1.718334 20
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271 406 157 182 2.026643 2.026810 27
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273 564 158 181 1.873473 1.874144 24
274 417 159 163 2.925762 2.932039 31
275 428 159 174 1.719936 1.719946 29
276 575 160 174 1.929018 1.930788 23
277 598 160 192 0.989530 0.989657 18
278 548 161 174 1.949988 1.951917 24
279 602 161 196 0.979600 0.979740 18
280 537 162 174 1.943817 1.944144 23
281 338 162 175 2.462568 2.462666 28
282 244 162 182 2.088651 2.088808 27
283 379 163 175 1.732801 1.732886 25
284 487 164 175 1.777851 1.778421 23
285 418 164 193 1.649804 1.652229 25
286 368 165 175 2.421389 2.421640 27
287 351 165 176 1.991389 1.992091 27
288 527 165 182 2.014337 2.014518 25


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