/usr/share/gdis/models/BUG_wrong_charges.gout is in gdis-data 0.90-5.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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* GENERAL UTILITY LATTICE PROGRAM *
* Julian Gale, Imperial College *
* Version 1.3 *
********************************************************************************
**** Warning - inter/intra/both directive given on potential line ****
**** but the molecule directive is currently inactive ****
**** Warning - inter/intra/both directive given on potential line ****
**** but the molecule directive is currently inactive ****
**** Warning - inter/intra/both directive given on potential line ****
**** but the molecule directive is currently inactive ****
**** Warning - inter/intra/both/bond directive given on potential line ****
**** but the molecule directive is currently inactive ****
* optimise - perform optimisation run *
* conp - constant pressure calculation *
********************************************************************************
* Zeolite X with occupancy info. P1. *
* ordered 2in 2 out (i think!) *
********************************************************************************
Number of CPUs = 1
Total number of configurations input = 1
********************************************************************************
* Input for Configuration = 1 *
********************************************************************************
Formula = Si96Al96O384K96
Number of irreducible atoms/shells = 1056
Total number atoms/shells = 1056
Dimensionality = 3
Symmetry :
Crystal family : Triclinic
Crystal class (Groth - 1921) : Triclinic Pedial
Space group (noncentrosymmetric) : P 1
Patterson group : P -1
Cartesian lattice vectors (Angstroms) :
25.399856 0.000000 0.000000
0.000000 25.340593 0.000000
0.000000 0.000000 25.130961
Cell parameters (Angstroms/Degrees):
a = 25.3999 alpha = 90.0000
b = 25.3406 beta = 90.0000
c = 25.1310 gamma = 90.0000
Initial cell volume = 16175.478038 Angs**3
Temperature of configuration = 0.000 K
Pressure of configuration = 0.000 GPa
Fractional coordinates of asymmetric unit :
--------------------------------------------------------------------------------
No. Atomic x y z Charge Occupancy
Label (Frac) (Frac) (Frac) (e) (Frac)
--------------------------------------------------------------------------------
1 Si1 c 0.047700 0.371500 0.285000 4.000000 1.000000
2 Si1 c 0.047700 * 0.370826 * 0.466948 * 4.000000 1.000000
3 Si1 c 0.047700 * 0.871500 * 0.785000 * 4.000000 1.000000
4 Si1 c 0.047700 * 0.870826 * 0.966948 * 4.000000 1.000000
5 Si1 c 0.192855 * 0.371500 * 0.966948 * 4.000000 1.000000
6 Si1 c 0.192855 * 0.370826 * 0.785000 * 4.000000 1.000000
7 Si1 c 0.192855 * 0.871500 * 0.466948 * 4.000000 1.000000
8 Si1 c 0.192855 * 0.870826 * 0.285000 * 4.000000 1.000000
9 Si1 c 0.297700 * 0.121500 * 0.216948 * 4.000000 1.000000
10 Si1 c 0.297700 * 0.120826 * 0.035000 * 4.000000 1.000000
11 Si1 c 0.297700 * 0.621500 * 0.716948 * 4.000000 1.000000
12 Si1 c 0.297700 * 0.620826 * 0.535000 * 4.000000 1.000000
13 Si1 c 0.442855 * 0.121500 * 0.535000 * 4.000000 1.000000
14 Si1 c 0.442855 * 0.120826 * 0.716948 * 4.000000 1.000000
15 Si1 c 0.442855 * 0.621500 * 0.035000 * 4.000000 1.000000
16 Si1 c 0.442855 * 0.620826 * 0.216948 * 4.000000 1.000000
17 Si1 c 0.547700 * 0.371500 * 0.785000 * 4.000000 1.000000
18 Si1 c 0.547700 * 0.370826 * 0.966948 * 4.000000 1.000000
19 Si1 c 0.547700 * 0.871500 * 0.285000 * 4.000000 1.000000
20 Si1 c 0.547700 * 0.870826 * 0.466948 * 4.000000 1.000000
21 Si1 c 0.692855 * 0.371500 * 0.466948 * 4.000000 1.000000
22 Si1 c 0.692855 * 0.370826 * 0.285000 * 4.000000 1.000000
23 Si1 c 0.692855 * 0.871500 * 0.966948 * 4.000000 1.000000
24 Si1 c 0.692855 * 0.870826 * 0.785000 * 4.000000 1.000000
25 Si1 c 0.797700 * 0.121500 * 0.716948 * 4.000000 1.000000
26 Si1 c 0.797700 * 0.120826 * 0.535000 * 4.000000 1.000000
27 Si1 c 0.797700 * 0.621500 * 0.216948 * 4.000000 1.000000
28 Si1 c 0.797700 * 0.620826 * 0.035000 * 4.000000 1.000000
29 Si1 c 0.942855 * 0.121500 * 0.035000 * 4.000000 1.000000
30 Si1 c 0.942855 * 0.120826 * 0.216948 * 4.000000 1.000000
31 Si1 c 0.942855 * 0.621500 * 0.535000 * 4.000000 1.000000
32 Si1 c 0.942855 * 0.620826 * 0.716948 * 4.000000 1.000000
33 Si2 c 0.030977 * 0.301318 * 0.123550 * 4.000000 1.000000
34 Si2 c 0.030977 * 0.441009 * 0.628398 * 4.000000 1.000000
35 Si2 c 0.030977 * 0.801318 * 0.623550 * 4.000000 1.000000
36 Si2 c 0.030977 * 0.941009 * 0.128398 * 4.000000 1.000000
37 Si2 c 0.209578 * 0.301318 * 0.128398 * 4.000000 1.000000
38 Si2 c 0.209578 * 0.441009 * 0.623550 * 4.000000 1.000000
39 Si2 c 0.209578 * 0.801318 * 0.628398 * 4.000000 1.000000
40 Si2 c 0.209578 * 0.941009 * 0.123550 * 4.000000 1.000000
41 Si2 c 0.280977 * 0.051318 * 0.378398 * 4.000000 1.000000
42 Si2 c 0.280977 * 0.191009 * 0.873550 * 4.000000 1.000000
43 Si2 c 0.280977 * 0.551318 * 0.878398 * 4.000000 1.000000
44 Si2 c 0.280977 * 0.691009 * 0.373550 * 4.000000 1.000000
45 Si2 c 0.459578 * 0.051318 * 0.373550 * 4.000000 1.000000
46 Si2 c 0.459578 * 0.191009 * 0.878398 * 4.000000 1.000000
47 Si2 c 0.459578 * 0.551318 * 0.873550 * 4.000000 1.000000
48 Si2 c 0.459578 * 0.691009 * 0.378398 * 4.000000 1.000000
49 Si2 c 0.530977 * 0.301318 * 0.623550 * 4.000000 1.000000
50 Si2 c 0.530977 * 0.441009 * 0.128398 * 4.000000 1.000000
51 Si2 c 0.530977 * 0.801318 * 0.123550 * 4.000000 1.000000
52 Si2 c 0.530977 * 0.941009 * 0.628398 * 4.000000 1.000000
53 Si2 c 0.709578 * 0.301318 * 0.628398 * 4.000000 1.000000
54 Si2 c 0.709578 * 0.441009 * 0.123550 * 4.000000 1.000000
55 Si2 c 0.709578 * 0.801318 * 0.128398 * 4.000000 1.000000
56 Si2 c 0.709578 * 0.941009 * 0.623550 * 4.000000 1.000000
57 Si2 c 0.780977 * 0.051318 * 0.878398 * 4.000000 1.000000
58 Si2 c 0.780977 * 0.191009 * 0.373550 * 4.000000 1.000000
59 Si2 c 0.780977 * 0.551318 * 0.378398 * 4.000000 1.000000
60 Si2 c 0.780977 * 0.691009 * 0.873550 * 4.000000 1.000000
61 Si2 c 0.959578 * 0.051318 * 0.873550 * 4.000000 1.000000
62 Si2 c 0.959578 * 0.191009 * 0.378398 * 4.000000 1.000000
63 Si2 c 0.959578 * 0.551318 * 0.373550 * 4.000000 1.000000
64 Si2 c 0.959578 * 0.691009 * 0.878398 * 4.000000 1.000000
65 Si3 c 0.117937 * 0.030798 * 0.310135 * 4.000000 1.000000
66 Si3 c 0.117937 * 0.211529 * 0.941813 * 4.000000 1.000000
67 Si3 c 0.117937 * 0.530798 * 0.810135 * 4.000000 1.000000
68 Si3 c 0.117937 * 0.711529 * 0.441813 * 4.000000 1.000000
69 Si3 c 0.122619 * 0.030798 * 0.941813 * 4.000000 1.000000
70 Si3 c 0.122619 * 0.211529 * 0.310135 * 4.000000 1.000000
71 Si3 c 0.122619 * 0.530798 * 0.441813 * 4.000000 1.000000
72 Si3 c 0.122619 * 0.711529 * 0.810135 * 4.000000 1.000000
73 Si3 c 0.367937 * 0.280798 * 0.691813 * 4.000000 1.000000
74 Si3 c 0.367937 * 0.461529 * 0.060135 * 4.000000 1.000000
75 Si3 c 0.367937 * 0.780798 * 0.191813 * 4.000000 1.000000
76 Si3 c 0.367937 * 0.961529 * 0.560135 * 4.000000 1.000000
77 Si3 c 0.372619 * 0.280798 * 0.060135 * 4.000000 1.000000
78 Si3 c 0.372619 * 0.461529 * 0.691813 * 4.000000 1.000000
79 Si3 c 0.372619 * 0.780798 * 0.560135 * 4.000000 1.000000
80 Si3 c 0.372619 * 0.961529 * 0.191813 * 4.000000 1.000000
81 Si3 c 0.617937 * 0.030798 * 0.810135 * 4.000000 1.000000
82 Si3 c 0.617937 * 0.211529 * 0.441813 * 4.000000 1.000000
83 Si3 c 0.617937 * 0.530798 * 0.310135 * 4.000000 1.000000
84 Si3 c 0.617937 * 0.711529 * 0.941813 * 4.000000 1.000000
85 Si3 c 0.622619 * 0.030798 * 0.441813 * 4.000000 1.000000
86 Si3 c 0.622619 * 0.211529 * 0.810135 * 4.000000 1.000000
87 Si3 c 0.622619 * 0.530798 * 0.941813 * 4.000000 1.000000
88 Si3 c 0.622619 * 0.711529 * 0.310135 * 4.000000 1.000000
89 Si3 c 0.867937 * 0.280798 * 0.191813 * 4.000000 1.000000
90 Si3 c 0.867937 * 0.461529 * 0.560135 * 4.000000 1.000000
91 Si3 c 0.867937 * 0.780798 * 0.691813 * 4.000000 1.000000
92 Si3 c 0.867937 * 0.961529 * 0.060135 * 4.000000 1.000000
93 Si3 c 0.872619 * 0.280798 * 0.560135 * 4.000000 1.000000
94 Si3 c 0.872619 * 0.461529 * 0.191813 * 4.000000 1.000000
95 Si3 c 0.872619 * 0.780798 * 0.060135 * 4.000000 1.000000
96 Si3 c 0.872619 * 0.961529 * 0.691813 * 4.000000 1.000000
97 Al1 c 0.049800 * 0.282425 * 0.376815 * 3.000000 1.000000
98 Al1 c 0.049800 * 0.459901 * 0.375133 * 3.000000 1.000000
99 Al1 c 0.049800 * 0.782425 * 0.876815 * 3.000000 1.000000
100 Al1 c 0.049800 * 0.959901 * 0.875133 * 3.000000 1.000000
101 Al1 c 0.190755 * 0.282425 * 0.875133 * 3.000000 1.000000
102 Al1 c 0.190755 * 0.459901 * 0.876815 * 3.000000 1.000000
103 Al1 c 0.190755 * 0.782425 * 0.375133 * 3.000000 1.000000
104 Al1 c 0.190755 * 0.959901 * 0.376815 * 3.000000 1.000000
105 Al1 c 0.299800 * 0.032425 * 0.125133 * 3.000000 1.000000
106 Al1 c 0.299800 * 0.209901 * 0.126815 * 3.000000 1.000000
107 Al1 c 0.299800 * 0.532425 * 0.625133 * 3.000000 1.000000
108 Al1 c 0.299800 * 0.709901 * 0.626815 * 3.000000 1.000000
109 Al1 c 0.440755 * 0.032425 * 0.626815 * 3.000000 1.000000
110 Al1 c 0.440755 * 0.209901 * 0.625133 * 3.000000 1.000000
111 Al1 c 0.440755 * 0.532425 * 0.126815 * 3.000000 1.000000
112 Al1 c 0.440755 * 0.709901 * 0.125133 * 3.000000 1.000000
113 Al1 c 0.549800 * 0.282425 * 0.876815 * 3.000000 1.000000
114 Al1 c 0.549800 * 0.459901 * 0.875133 * 3.000000 1.000000
115 Al1 c 0.549800 * 0.782425 * 0.376815 * 3.000000 1.000000
116 Al1 c 0.549800 * 0.959901 * 0.375133 * 3.000000 1.000000
117 Al1 c 0.690755 * 0.282425 * 0.375133 * 3.000000 1.000000
118 Al1 c 0.690755 * 0.459901 * 0.376815 * 3.000000 1.000000
119 Al1 c 0.690755 * 0.782425 * 0.875133 * 3.000000 1.000000
120 Al1 c 0.690755 * 0.959901 * 0.876815 * 3.000000 1.000000
121 Al1 c 0.799800 * 0.032425 * 0.625133 * 3.000000 1.000000
122 Al1 c 0.799800 * 0.209901 * 0.626815 * 3.000000 1.000000
123 Al1 c 0.799800 * 0.532425 * 0.125133 * 3.000000 1.000000
124 Al1 c 0.799800 * 0.709901 * 0.126815 * 3.000000 1.000000
125 Al1 c 0.940755 * 0.032425 * 0.126815 * 3.000000 1.000000
126 Al1 c 0.940755 * 0.209901 * 0.125133 * 3.000000 1.000000
127 Al1 c 0.940755 * 0.532425 * 0.626815 * 3.000000 1.000000
128 Al1 c 0.940755 * 0.709901 * 0.625133 * 3.000000 1.000000
129 Al2 c 0.118880 * 0.299227 * 0.215528 * 3.000000 1.000000
130 Al2 c 0.118880 * 0.443099 * 0.536420 * 3.000000 1.000000
131 Al2 c 0.118880 * 0.799227 * 0.715528 * 3.000000 1.000000
132 Al2 c 0.118880 * 0.943099 * 0.036420 * 3.000000 1.000000
133 Al2 c 0.121675 * 0.299227 * 0.036420 * 3.000000 1.000000
134 Al2 c 0.121675 * 0.443099 * 0.715528 * 3.000000 1.000000
135 Al2 c 0.121675 * 0.799227 * 0.536420 * 3.000000 1.000000
136 Al2 c 0.121675 * 0.943099 * 0.215528 * 3.000000 1.000000
137 Al2 c 0.368880 * 0.049227 * 0.286420 * 3.000000 1.000000
138 Al2 c 0.368880 * 0.193099 * 0.965528 * 3.000000 1.000000
139 Al2 c 0.368880 * 0.549227 * 0.786420 * 3.000000 1.000000
140 Al2 c 0.368880 * 0.693099 * 0.465528 * 3.000000 1.000000
141 Al2 c 0.371675 * 0.049227 * 0.465528 * 3.000000 1.000000
142 Al2 c 0.371675 * 0.193099 * 0.786420 * 3.000000 1.000000
143 Al2 c 0.371675 * 0.549227 * 0.965528 * 3.000000 1.000000
144 Al2 c 0.371675 * 0.693099 * 0.286420 * 3.000000 1.000000
145 Al2 c 0.618880 * 0.299227 * 0.715528 * 3.000000 1.000000
146 Al2 c 0.618880 * 0.443099 * 0.036420 * 3.000000 1.000000
147 Al2 c 0.618880 * 0.799227 * 0.215528 * 3.000000 1.000000
148 Al2 c 0.618880 * 0.943099 * 0.536420 * 3.000000 1.000000
149 Al2 c 0.621675 * 0.299227 * 0.536420 * 3.000000 1.000000
150 Al2 c 0.621675 * 0.443099 * 0.215528 * 3.000000 1.000000
151 Al2 c 0.621675 * 0.799227 * 0.036420 * 3.000000 1.000000
152 Al2 c 0.621675 * 0.943099 * 0.715528 * 3.000000 1.000000
153 Al2 c 0.868880 * 0.049227 * 0.786420 * 3.000000 1.000000
154 Al2 c 0.868880 * 0.193099 * 0.465528 * 3.000000 1.000000
155 Al2 c 0.868880 * 0.549227 * 0.286420 * 3.000000 1.000000
156 Al2 c 0.868880 * 0.693099 * 0.965528 * 3.000000 1.000000
157 Al2 c 0.871675 * 0.049227 * 0.965528 * 3.000000 1.000000
158 Al2 c 0.871675 * 0.193099 * 0.286420 * 3.000000 1.000000
159 Al2 c 0.871675 * 0.549227 * 0.465528 * 3.000000 1.000000
160 Al2 c 0.871675 * 0.693099 * 0.786420 * 3.000000 1.000000
161 Al3 c 0.032228 * 0.120624 * 0.310417 * 3.000000 1.000000
162 Al3 c 0.032228 * 0.121702 * 0.941531 * 3.000000 1.000000
163 Al3 c 0.032228 * 0.620624 * 0.810417 * 3.000000 1.000000
164 Al3 c 0.032228 * 0.621702 * 0.441531 * 3.000000 1.000000
165 Al3 c 0.208328 * 0.120624 * 0.941531 * 3.000000 1.000000
166 Al3 c 0.208328 * 0.121702 * 0.310417 * 3.000000 1.000000
167 Al3 c 0.208328 * 0.620624 * 0.441531 * 3.000000 1.000000
168 Al3 c 0.208328 * 0.621702 * 0.810417 * 3.000000 1.000000
169 Al3 c 0.282228 * 0.370624 * 0.691531 * 3.000000 1.000000
170 Al3 c 0.282228 * 0.371702 * 0.060417 * 3.000000 1.000000
171 Al3 c 0.282228 * 0.870624 * 0.191531 * 3.000000 1.000000
172 Al3 c 0.282228 * 0.871702 * 0.560417 * 3.000000 1.000000
173 Al3 c 0.458328 * 0.370624 * 0.060417 * 3.000000 1.000000
174 Al3 c 0.458328 * 0.371702 * 0.691531 * 3.000000 1.000000
175 Al3 c 0.458328 * 0.870624 * 0.560417 * 3.000000 1.000000
176 Al3 c 0.458328 * 0.871702 * 0.191531 * 3.000000 1.000000
177 Al3 c 0.532228 * 0.120624 * 0.810417 * 3.000000 1.000000
178 Al3 c 0.532228 * 0.121702 * 0.441531 * 3.000000 1.000000
179 Al3 c 0.532228 * 0.620624 * 0.310417 * 3.000000 1.000000
180 Al3 c 0.532228 * 0.621702 * 0.941531 * 3.000000 1.000000
181 Al3 c 0.708328 * 0.120624 * 0.441531 * 3.000000 1.000000
182 Al3 c 0.708328 * 0.121702 * 0.810417 * 3.000000 1.000000
183 Al3 c 0.708328 * 0.620624 * 0.941531 * 3.000000 1.000000
184 Al3 c 0.708328 * 0.621702 * 0.310417 * 3.000000 1.000000
185 Al3 c 0.782228 * 0.370624 * 0.191531 * 3.000000 1.000000
186 Al3 c 0.782228 * 0.371702 * 0.560417 * 3.000000 1.000000
187 Al3 c 0.782228 * 0.870624 * 0.691531 * 3.000000 1.000000
188 Al3 c 0.782228 * 0.871702 * 0.060417 * 3.000000 1.000000
189 Al3 c 0.958328 * 0.370624 * 0.560417 * 3.000000 1.000000
190 Al3 c 0.958328 * 0.371702 * 0.191531 * 3.000000 1.000000
191 Al3 c 0.958328 * 0.870624 * 0.060417 * 3.000000 1.000000
192 Al3 c 0.958328 * 0.871702 * 0.691531 * 3.000000 1.000000
193 O2 c 0.108029 * 0.250889 * 0.358794 * 0.869020 1.000000
194 O2 c 0.108029 * 0.491438 * 0.393154 * 0.869020 1.000000
195 O2 c 0.108029 * 0.750889 * 0.858794 * 0.869020 1.000000
196 O2 c 0.108029 * 0.991438 * 0.893154 * 0.869020 1.000000
197 O2 c 0.132527 * 0.250889 * 0.893154 * 0.869020 1.000000
198 O2 c 0.132527 * 0.491438 * 0.858794 * 0.869020 1.000000
199 O2 c 0.132527 * 0.750889 * 0.393154 * 0.869020 1.000000
200 O2 c 0.132527 * 0.991438 * 0.358794 * 0.869020 1.000000
201 O2 c 0.358029 * 0.000889 * 0.143154 * 0.869020 1.000000
202 O2 c 0.358029 * 0.241438 * 0.108794 * 0.869020 1.000000
203 O2 c 0.358029 * 0.500889 * 0.643154 * 0.869020 1.000000
204 O2 c 0.358029 * 0.741438 * 0.608794 * 0.869020 1.000000
205 O2 c 0.382527 * 0.000889 * 0.608794 * 0.869020 1.000000
206 O2 c 0.382527 * 0.241438 * 0.643154 * 0.869020 1.000000
207 O2 c 0.382527 * 0.500889 * 0.108794 * 0.869020 1.000000
208 O2 c 0.382527 * 0.741438 * 0.143154 * 0.869020 1.000000
209 O2 c 0.608029 * 0.250889 * 0.858794 * 0.869020 1.000000
210 O2 c 0.608029 * 0.491438 * 0.893154 * 0.869020 1.000000
211 O2 c 0.608029 * 0.750889 * 0.358794 * 0.869020 1.000000
212 O2 c 0.608029 * 0.991438 * 0.393154 * 0.869020 1.000000
213 O2 c 0.632527 * 0.250889 * 0.393154 * 0.869020 1.000000
214 O2 c 0.632527 * 0.491438 * 0.358794 * 0.869020 1.000000
215 O2 c 0.632527 * 0.750889 * 0.893154 * 0.869020 1.000000
216 O2 c 0.632527 * 0.991438 * 0.858794 * 0.869020 1.000000
217 O2 c 0.858029 * 0.000889 * 0.643154 * 0.869020 1.000000
218 O2 c 0.858029 * 0.241438 * 0.608794 * 0.869020 1.000000
219 O2 c 0.858029 * 0.500889 * 0.143154 * 0.869020 1.000000
220 O2 c 0.858029 * 0.741438 * 0.108794 * 0.869020 1.000000
221 O2 c 0.882527 * 0.000889 * 0.108794 * 0.869020 1.000000
222 O2 c 0.882527 * 0.241438 * 0.143154 * 0.869020 1.000000
223 O2 c 0.882527 * 0.500889 * 0.608794 * 0.869020 1.000000
224 O2 c 0.882527 * 0.741438 * 0.643154 * 0.869020 1.000000
225 O2 c 0.099638 * 0.355489 * 0.250874 * 0.869020 1.000000
226 O2 c 0.099638 * 0.386838 * 0.501074 * 0.869020 1.000000
227 O2 c 0.099638 * 0.855489 * 0.750874 * 0.869020 1.000000
228 O2 c 0.099638 * 0.886838 * 0.001074 * 0.869020 1.000000
229 O2 c 0.140918 * 0.355489 * 0.001074 * 0.869020 1.000000
230 O2 c 0.140918 * 0.386838 * 0.750874 * 0.869020 1.000000
231 O2 c 0.140918 * 0.855489 * 0.501074 * 0.869020 1.000000
232 O2 c 0.140918 * 0.886838 * 0.250874 * 0.869020 1.000000
233 O2 c 0.349638 * 0.105489 * 0.251074 * 0.869020 1.000000
234 O2 c 0.349638 * 0.136838 * 0.000874 * 0.869020 1.000000
235 O2 c 0.349638 * 0.605489 * 0.751074 * 0.869020 1.000000
236 O2 c 0.349638 * 0.636838 * 0.500874 * 0.869020 1.000000
237 O2 c 0.390918 * 0.105489 * 0.500874 * 0.869020 1.000000
238 O2 c 0.390918 * 0.136838 * 0.751074 * 0.869020 1.000000
239 O2 c 0.390918 * 0.605489 * 0.000874 * 0.869020 1.000000
240 O2 c 0.390918 * 0.636838 * 0.251074 * 0.869020 1.000000
241 O2 c 0.599638 * 0.355489 * 0.750874 * 0.869020 1.000000
242 O2 c 0.599638 * 0.386838 * 0.001074 * 0.869020 1.000000
243 O2 c 0.599638 * 0.855489 * 0.250874 * 0.869020 1.000000
244 O2 c 0.599638 * 0.886838 * 0.501074 * 0.869020 1.000000
245 O2 c 0.640918 * 0.355489 * 0.501074 * 0.869020 1.000000
246 O2 c 0.640918 * 0.386838 * 0.250874 * 0.869020 1.000000
247 O2 c 0.640918 * 0.855489 * 0.001074 * 0.869020 1.000000
248 O2 c 0.640918 * 0.886838 * 0.750874 * 0.869020 1.000000
249 O2 c 0.849638 * 0.105489 * 0.751074 * 0.869020 1.000000
250 O2 c 0.849638 * 0.136838 * 0.500874 * 0.869020 1.000000
251 O2 c 0.849638 * 0.605489 * 0.251074 * 0.869020 1.000000
252 O2 c 0.849638 * 0.636838 * 0.000874 * 0.869020 1.000000
253 O2 c 0.890918 * 0.105489 * 0.000874 * 0.869020 1.000000
254 O2 c 0.890918 * 0.136838 * 0.251074 * 0.869020 1.000000
255 O2 c 0.890918 * 0.605489 * 0.500874 * 0.869020 1.000000
256 O2 c 0.890918 * 0.636838 * 0.751074 * 0.869020 1.000000
257 O2 c 0.000951 * 0.355039 * 0.139852 * 0.869020 1.000000
258 O2 c 0.000951 * 0.387287 * 0.612097 * 0.869020 1.000000
259 O2 c 0.000951 * 0.855039 * 0.639852 * 0.869020 1.000000
260 O2 c 0.000951 * 0.887287 * 0.112096 * 0.869020 1.000000
261 O2 c 0.239604 * 0.355039 * 0.112096 * 0.869020 1.000000
262 O2 c 0.239604 * 0.387287 * 0.639852 * 0.869020 1.000000
263 O2 c 0.239604 * 0.855039 * 0.612097 * 0.869020 1.000000
264 O2 c 0.239604 * 0.887287 * 0.139852 * 0.869020 1.000000
265 O2 c 0.250951 * 0.105039 * 0.362096 * 0.869020 1.000000
266 O2 c 0.250951 * 0.137287 * 0.889852 * 0.869020 1.000000
267 O2 c 0.250951 * 0.605039 * 0.862097 * 0.869020 1.000000
268 O2 c 0.250951 * 0.637287 * 0.389852 * 0.869020 1.000000
269 O2 c 0.489604 * 0.105039 * 0.389852 * 0.869020 1.000000
270 O2 c 0.489604 * 0.137287 * 0.862097 * 0.869020 1.000000
271 O2 c 0.489604 * 0.605039 * 0.889852 * 0.869020 1.000000
272 O2 c 0.489604 * 0.637287 * 0.362096 * 0.869020 1.000000
273 O2 c 0.500951 * 0.355039 * 0.639852 * 0.869020 1.000000
274 O2 c 0.500951 * 0.387287 * 0.112096 * 0.869020 1.000000
275 O2 c 0.500951 * 0.855039 * 0.139852 * 0.869020 1.000000
276 O2 c 0.500951 * 0.887287 * 0.612097 * 0.869020 1.000000
277 O2 c 0.739604 * 0.355039 * 0.612097 * 0.869020 1.000000
278 O2 c 0.739604 * 0.387287 * 0.139852 * 0.869020 1.000000
279 O2 c 0.739604 * 0.855039 * 0.112096 * 0.869020 1.000000
280 O2 c 0.739604 * 0.887287 * 0.639852 * 0.869020 1.000000
281 O2 c 0.750951 * 0.105039 * 0.862097 * 0.869020 1.000000
282 O2 c 0.750951 * 0.137287 * 0.389852 * 0.869020 1.000000
283 O2 c 0.750951 * 0.605039 * 0.362096 * 0.869020 1.000000
284 O2 c 0.750951 * 0.637287 * 0.889852 * 0.869020 1.000000
285 O2 c 0.989604 * 0.105039 * 0.889852 * 0.869020 1.000000
286 O2 c 0.989604 * 0.137287 * 0.362096 * 0.869020 1.000000
287 O2 c 0.989604 * 0.605039 * 0.389852 * 0.869020 1.000000
288 O2 c 0.989604 * 0.637287 * 0.862097 * 0.869020 1.000000
289 O2 c 0.999017 * 0.003015 * 0.860867 * 0.869020 1.000000
290 O2 c 0.999017 * 0.239311 * 0.391081 * 0.869020 1.000000
291 O2 c 0.999017 * 0.503015 * 0.360867 * 0.869020 1.000000
292 O2 c 0.999017 * 0.739311 * 0.891081 * 0.869020 1.000000
293 O2 c 0.241539 * 0.003015 * 0.391081 * 0.869020 1.000000
294 O2 c 0.241539 * 0.239311 * 0.860867 * 0.869020 1.000000
295 O2 c 0.241539 * 0.503015 * 0.891081 * 0.869020 1.000000
296 O2 c 0.241539 * 0.739311 * 0.360867 * 0.869020 1.000000
297 O2 c 0.249016 * 0.253015 * 0.141081 * 0.869020 1.000000
298 O2 c 0.249016 * 0.489311 * 0.610867 * 0.869020 1.000000
299 O2 c 0.249016 * 0.753015 * 0.641081 * 0.869020 1.000000
300 O2 c 0.249016 * 0.989311 * 0.110867 * 0.869020 1.000000
301 O2 c 0.491539 * 0.253015 * 0.610867 * 0.869020 1.000000
302 O2 c 0.491539 * 0.489311 * 0.141081 * 0.869020 1.000000
303 O2 c 0.491539 * 0.753015 * 0.110867 * 0.869020 1.000000
304 O2 c 0.491539 * 0.989311 * 0.641081 * 0.869020 1.000000
305 O2 c 0.499016 * 0.003015 * 0.360867 * 0.869020 1.000000
306 O2 c 0.499016 * 0.239311 * 0.891081 * 0.869020 1.000000
307 O2 c 0.499016 * 0.503015 * 0.860867 * 0.869020 1.000000
308 O2 c 0.499016 * 0.739311 * 0.391081 * 0.869020 1.000000
309 O2 c 0.741539 * 0.003015 * 0.891081 * 0.869020 1.000000
310 O2 c 0.741539 * 0.239311 * 0.360867 * 0.869020 1.000000
311 O2 c 0.741539 * 0.503015 * 0.391081 * 0.869020 1.000000
312 O2 c 0.741539 * 0.739311 * 0.860867 * 0.869020 1.000000
313 O2 c 0.749016 * 0.253015 * 0.641081 * 0.869020 1.000000
314 O2 c 0.749016 * 0.489311 * 0.110867 * 0.869020 1.000000
315 O2 c 0.749016 * 0.753015 * 0.141081 * 0.869020 1.000000
316 O2 c 0.749016 * 0.989311 * 0.610867 * 0.869020 1.000000
317 O2 c 0.991539 * 0.253015 * 0.110867 * 0.869020 1.000000
318 O2 c 0.991539 * 0.489311 * 0.641081 * 0.869020 1.000000
319 O2 c 0.991539 * 0.753015 * 0.610867 * 0.869020 1.000000
320 O2 c 0.991539 * 0.989311 * 0.141081 * 0.869020 1.000000
321 O2 c 0.107568 * 0.995392 * 0.257055 * 0.869020 1.000000
322 O2 c 0.107568 * 0.246935 * 0.994893 * 0.869020 1.000000
323 O2 c 0.107568 * 0.495391 * 0.757055 * 0.869020 1.000000
324 O2 c 0.107568 * 0.746935 * 0.494893 * 0.869020 1.000000
325 O2 c 0.132988 * 0.995392 * 0.994893 * 0.869020 1.000000
326 O2 c 0.132988 * 0.246935 * 0.257055 * 0.869020 1.000000
327 O2 c 0.132988 * 0.495391 * 0.494893 * 0.869020 1.000000
328 O2 c 0.132988 * 0.746935 * 0.757055 * 0.869020 1.000000
329 O2 c 0.357568 * 0.245391 * 0.744893 * 0.869020 1.000000
330 O2 c 0.357568 * 0.496935 * 0.007055 * 0.869020 1.000000
331 O2 c 0.357568 * 0.745391 * 0.244893 * 0.869020 1.000000
332 O2 c 0.357568 * 0.996936 * 0.507055 * 0.869020 1.000000
333 O2 c 0.382988 * 0.245391 * 0.007055 * 0.869020 1.000000
334 O2 c 0.382988 * 0.496935 * 0.744893 * 0.869020 1.000000
335 O2 c 0.382988 * 0.745391 * 0.507055 * 0.869020 1.000000
336 O2 c 0.382988 * 0.996936 * 0.244893 * 0.869020 1.000000
337 O2 c 0.607568 * 0.995392 * 0.757055 * 0.869020 1.000000
338 O2 c 0.607568 * 0.246935 * 0.494893 * 0.869020 1.000000
339 O2 c 0.607568 * 0.495391 * 0.257055 * 0.869020 1.000000
340 O2 c 0.607568 * 0.746935 * 0.994893 * 0.869020 1.000000
341 O2 c 0.632988 * 0.995392 * 0.494893 * 0.869020 1.000000
342 O2 c 0.632988 * 0.246935 * 0.757055 * 0.869020 1.000000
343 O2 c 0.632988 * 0.495391 * 0.994893 * 0.869020 1.000000
344 O2 c 0.632988 * 0.746935 * 0.257055 * 0.869020 1.000000
345 O2 c 0.857568 * 0.245391 * 0.244893 * 0.869020 1.000000
346 O2 c 0.857568 * 0.496935 * 0.507055 * 0.869020 1.000000
347 O2 c 0.857568 * 0.745391 * 0.744893 * 0.869020 1.000000
348 O2 c 0.857568 * 0.996936 * 0.007055 * 0.869020 1.000000
349 O2 c 0.882988 * 0.245391 * 0.507055 * 0.869020 1.000000
350 O2 c 0.882988 * 0.496935 * 0.244893 * 0.869020 1.000000
351 O2 c 0.882988 * 0.745391 * 0.007055 * 0.869020 1.000000
352 O2 c 0.882988 * 0.996936 * 0.744893 * 0.869020 1.000000
353 O2 c 0.992841 * 0.108660 * 0.254504 * 0.869020 1.000000
354 O2 c 0.992841 * 0.133667 * 0.997445 * 0.869020 1.000000
355 O2 c 0.992841 * 0.608660 * 0.754504 * 0.869020 1.000000
356 O2 c 0.992841 * 0.633667 * 0.497445 * 0.869020 1.000000
357 O2 c 0.247715 * 0.108660 * 0.997445 * 0.869020 1.000000
358 O2 c 0.247715 * 0.133667 * 0.254504 * 0.869020 1.000000
359 O2 c 0.247715 * 0.608660 * 0.497445 * 0.869020 1.000000
360 O2 c 0.247715 * 0.633667 * 0.754504 * 0.869020 1.000000
361 O2 c 0.242841 * 0.358660 * 0.747445 * 0.869020 1.000000
362 O2 c 0.242841 * 0.383667 * 0.004504 * 0.869020 1.000000
363 O2 c 0.242841 * 0.858660 * 0.247445 * 0.869020 1.000000
364 O2 c 0.242841 * 0.883667 * 0.504504 * 0.869020 1.000000
365 O2 c 0.497715 * 0.358660 * 0.004504 * 0.869020 1.000000
366 O2 c 0.497715 * 0.383667 * 0.747445 * 0.869020 1.000000
367 O2 c 0.497715 * 0.858660 * 0.504504 * 0.869020 1.000000
368 O2 c 0.497715 * 0.883667 * 0.247445 * 0.869020 1.000000
369 O2 c 0.492841 * 0.108660 * 0.754504 * 0.869020 1.000000
370 O2 c 0.492841 * 0.133667 * 0.497445 * 0.869020 1.000000
371 O2 c 0.492841 * 0.608660 * 0.254504 * 0.869020 1.000000
372 O2 c 0.492841 * 0.633667 * 0.997445 * 0.869020 1.000000
373 O2 c 0.747715 * 0.108660 * 0.497445 * 0.869020 1.000000
374 O2 c 0.747715 * 0.133667 * 0.754504 * 0.869020 1.000000
375 O2 c 0.747715 * 0.608660 * 0.997445 * 0.869020 1.000000
376 O2 c 0.747715 * 0.633667 * 0.254504 * 0.869020 1.000000
377 O2 c 0.742841 * 0.358660 * 0.247445 * 0.869020 1.000000
378 O2 c 0.742841 * 0.383667 * 0.504504 * 0.869020 1.000000
379 O2 c 0.742841 * 0.858660 * 0.747445 * 0.869020 1.000000
380 O2 c 0.742841 * 0.883667 * 0.004504 * 0.869020 1.000000
381 O2 c 0.997715 * 0.358660 * 0.504504 * 0.869020 1.000000
382 O2 c 0.997715 * 0.383667 * 0.247445 * 0.869020 1.000000
383 O2 c 0.997715 * 0.858660 * 0.004504 * 0.869020 1.000000
384 O2 c 0.997715 * 0.883667 * 0.747445 * 0.869020 1.000000
385 O2 c 0.031572 * 0.324073 * 0.325015 * 0.869020 1.000000
386 O2 c 0.031572 * 0.418254 * 0.426933 * 0.869020 1.000000
387 O2 c 0.031572 * 0.824073 * 0.825015 * 0.869020 1.000000
388 O2 c 0.031572 * 0.918254 * 0.926933 * 0.869020 1.000000
389 O2 c 0.208983 * 0.324073 * 0.926933 * 0.869020 1.000000
390 O2 c 0.208983 * 0.418254 * 0.825015 * 0.869020 1.000000
391 O2 c 0.208983 * 0.824073 * 0.426933 * 0.869020 1.000000
392 O2 c 0.208983 * 0.918254 * 0.325015 * 0.869020 1.000000
393 O2 c 0.281572 * 0.074073 * 0.176933 * 0.869020 1.000000
394 O2 c 0.281572 * 0.168254 * 0.075015 * 0.869020 1.000000
395 O2 c 0.281572 * 0.574073 * 0.676933 * 0.869020 1.000000
396 O2 c 0.281572 * 0.668254 * 0.575015 * 0.869020 1.000000
397 O2 c 0.458983 * 0.074073 * 0.575015 * 0.869020 1.000000
398 O2 c 0.458983 * 0.168254 * 0.676933 * 0.869020 1.000000
399 O2 c 0.458983 * 0.574073 * 0.075015 * 0.869020 1.000000
400 O2 c 0.458983 * 0.668254 * 0.176933 * 0.869020 1.000000
401 O2 c 0.531572 * 0.324073 * 0.825015 * 0.869020 1.000000
402 O2 c 0.531572 * 0.418254 * 0.926933 * 0.869020 1.000000
403 O2 c 0.531572 * 0.824073 * 0.325015 * 0.869020 1.000000
404 O2 c 0.531572 * 0.918254 * 0.426933 * 0.869020 1.000000
405 O2 c 0.708983 * 0.324073 * 0.426933 * 0.869020 1.000000
406 O2 c 0.708983 * 0.418254 * 0.325015 * 0.869020 1.000000
407 O2 c 0.708983 * 0.824073 * 0.926933 * 0.869020 1.000000
408 O2 c 0.708983 * 0.918254 * 0.825015 * 0.869020 1.000000
409 O2 c 0.781572 * 0.074073 * 0.676933 * 0.869020 1.000000
410 O2 c 0.781572 * 0.168254 * 0.575015 * 0.869020 1.000000
411 O2 c 0.781572 * 0.574073 * 0.176933 * 0.869020 1.000000
412 O2 c 0.781572 * 0.668254 * 0.075015 * 0.869020 1.000000
413 O2 c 0.958983 * 0.074073 * 0.075015 * 0.869020 1.000000
414 O2 c 0.958983 * 0.168254 * 0.176933 * 0.869020 1.000000
415 O2 c 0.958983 * 0.574073 * 0.575015 * 0.869020 1.000000
416 O2 c 0.958983 * 0.668254 * 0.676933 * 0.869020 1.000000
417 O2 c 0.069073 * 0.282185 * 0.171598 * 0.869020 1.000000
418 O2 c 0.069073 * 0.460142 * 0.580350 * 0.869020 1.000000
419 O2 c 0.069073 * 0.782185 * 0.671598 * 0.869020 1.000000
420 O2 c 0.069073 * 0.960142 * 0.080350 * 0.869020 1.000000
421 O2 c 0.171482 * 0.282185 * 0.080350 * 0.869020 1.000000
422 O2 c 0.171482 * 0.460142 * 0.671598 * 0.869020 1.000000
423 O2 c 0.171482 * 0.782185 * 0.580350 * 0.869020 1.000000
424 O2 c 0.171482 * 0.960142 * 0.171598 * 0.869020 1.000000
425 O2 c 0.319073 * 0.032185 * 0.330350 * 0.869020 1.000000
426 O2 c 0.319073 * 0.210142 * 0.921598 * 0.869020 1.000000
427 O2 c 0.319073 * 0.532185 * 0.830350 * 0.869020 1.000000
428 O2 c 0.319073 * 0.710142 * 0.421598 * 0.869020 1.000000
429 O2 c 0.421482 * 0.032185 * 0.421598 * 0.869020 1.000000
430 O2 c 0.421482 * 0.210142 * 0.830350 * 0.869020 1.000000
431 O2 c 0.421482 * 0.532185 * 0.921598 * 0.869020 1.000000
432 O2 c 0.421482 * 0.710142 * 0.330350 * 0.869020 1.000000
433 O2 c 0.569073 * 0.282185 * 0.671598 * 0.869020 1.000000
434 O2 c 0.569073 * 0.460142 * 0.080350 * 0.869020 1.000000
435 O2 c 0.569073 * 0.782185 * 0.171598 * 0.869020 1.000000
436 O2 c 0.569073 * 0.960142 * 0.580350 * 0.869020 1.000000
437 O2 c 0.671482 * 0.282185 * 0.580350 * 0.869020 1.000000
438 O2 c 0.671482 * 0.460142 * 0.171598 * 0.869020 1.000000
439 O2 c 0.671482 * 0.782185 * 0.080350 * 0.869020 1.000000
440 O2 c 0.671482 * 0.960142 * 0.671598 * 0.869020 1.000000
441 O2 c 0.819073 * 0.032185 * 0.830350 * 0.869020 1.000000
442 O2 c 0.819073 * 0.210142 * 0.421598 * 0.869020 1.000000
443 O2 c 0.819073 * 0.532185 * 0.330350 * 0.869020 1.000000
444 O2 c 0.819073 * 0.710142 * 0.921598 * 0.869020 1.000000
445 O2 c 0.921482 * 0.032185 * 0.921598 * 0.869020 1.000000
446 O2 c 0.921482 * 0.210142 * 0.330350 * 0.869020 1.000000
447 O2 c 0.921482 * 0.532185 * 0.421598 * 0.869020 1.000000
448 O2 c 0.921482 * 0.710142 * 0.830350 * 0.869020 1.000000
449 O2 c 0.074309 * 0.069897 * 0.955974 * 0.869020 1.000000
450 O2 c 0.074309 * 0.172429 * 0.295974 * 0.869020 1.000000
451 O2 c 0.074309 * 0.569897 * 0.455974 * 0.869020 1.000000
452 O2 c 0.074309 * 0.672429 * 0.795974 * 0.869020 1.000000
453 O2 c 0.166246 * 0.069897 * 0.295974 * 0.869020 1.000000
454 O2 c 0.166246 * 0.172429 * 0.955974 * 0.869020 1.000000
455 O2 c 0.166246 * 0.569897 * 0.795974 * 0.869020 1.000000
456 O2 c 0.166246 * 0.672429 * 0.455974 * 0.869020 1.000000
457 O2 c 0.324309 * 0.319897 * 0.045974 * 0.869020 1.000000
458 O2 c 0.324309 * 0.422429 * 0.705974 * 0.869020 1.000000
459 O2 c 0.324309 * 0.819897 * 0.545974 * 0.869020 1.000000
460 O2 c 0.324309 * 0.922429 * 0.205974 * 0.869020 1.000000
461 O2 c 0.416246 * 0.319897 * 0.705974 * 0.869020 1.000000
462 O2 c 0.416246 * 0.422429 * 0.045974 * 0.869020 1.000000
463 O2 c 0.416246 * 0.819897 * 0.205974 * 0.869020 1.000000
464 O2 c 0.416246 * 0.922429 * 0.545974 * 0.869020 1.000000
465 O2 c 0.574309 * 0.069897 * 0.455974 * 0.869020 1.000000
466 O2 c 0.574309 * 0.172429 * 0.795974 * 0.869020 1.000000
467 O2 c 0.574309 * 0.569897 * 0.955974 * 0.869020 1.000000
468 O2 c 0.574309 * 0.672429 * 0.295974 * 0.869020 1.000000
469 O2 c 0.666246 * 0.069897 * 0.795974 * 0.869020 1.000000
470 O2 c 0.666246 * 0.172429 * 0.455974 * 0.869020 1.000000
471 O2 c 0.666246 * 0.569897 * 0.295974 * 0.869020 1.000000
472 O2 c 0.666246 * 0.672429 * 0.955974 * 0.869020 1.000000
473 O2 c 0.824309 * 0.319897 * 0.545974 * 0.869020 1.000000
474 O2 c 0.824309 * 0.422429 * 0.205974 * 0.869020 1.000000
475 O2 c 0.824309 * 0.819897 * 0.045974 * 0.869020 1.000000
476 O2 c 0.824309 * 0.922429 * 0.705974 * 0.869020 1.000000
477 O2 c 0.916246 * 0.319897 * 0.205974 * 0.869020 1.000000
478 O2 c 0.916246 * 0.422429 * 0.545974 * 0.869020 1.000000
479 O2 c 0.916246 * 0.819897 * 0.705974 * 0.869020 1.000000
480 O2 c 0.916246 * 0.922429 * 0.045974 * 0.869020 1.000000
481 O2 c 0.063799 * 0.317873 * 0.434520 * 0.869020 1.000000
482 O2 c 0.063799 * 0.424454 * 0.317429 * 0.869020 1.000000
483 O2 c 0.063799 * 0.817873 * 0.934520 * 0.869020 1.000000
484 O2 c 0.063799 * 0.924454 * 0.817429 * 0.869020 1.000000
485 O2 c 0.176756 * 0.317873 * 0.817429 * 0.869020 1.000000
486 O2 c 0.176756 * 0.424454 * 0.934520 * 0.869020 1.000000
487 O2 c 0.176756 * 0.817873 * 0.317429 * 0.869020 1.000000
488 O2 c 0.176756 * 0.924454 * 0.434520 * 0.869020 1.000000
489 O2 c 0.313799 * 0.067873 * 0.067429 * 0.869020 1.000000
490 O2 c 0.313799 * 0.174454 * 0.184520 * 0.869020 1.000000
491 O2 c 0.313799 * 0.567873 * 0.567429 * 0.869020 1.000000
492 O2 c 0.313799 * 0.674454 * 0.684520 * 0.869020 1.000000
493 O2 c 0.426756 * 0.067873 * 0.684520 * 0.869020 1.000000
494 O2 c 0.426756 * 0.174454 * 0.567429 * 0.869020 1.000000
495 O2 c 0.426756 * 0.567873 * 0.184520 * 0.869020 1.000000
496 O2 c 0.426756 * 0.674454 * 0.067429 * 0.869020 1.000000
497 O2 c 0.563799 * 0.317873 * 0.934520 * 0.869020 1.000000
498 O2 c 0.563799 * 0.424454 * 0.817429 * 0.869020 1.000000
499 O2 c 0.563799 * 0.817873 * 0.434520 * 0.869020 1.000000
500 O2 c 0.563799 * 0.924454 * 0.317429 * 0.869020 1.000000
501 O2 c 0.676756 * 0.317873 * 0.317429 * 0.869020 1.000000
502 O2 c 0.676756 * 0.424454 * 0.434520 * 0.869020 1.000000
503 O2 c 0.676756 * 0.817873 * 0.817429 * 0.869020 1.000000
504 O2 c 0.676756 * 0.924454 * 0.934520 * 0.869020 1.000000
505 O2 c 0.813799 * 0.067873 * 0.567429 * 0.869020 1.000000
506 O2 c 0.813799 * 0.174454 * 0.684520 * 0.869020 1.000000
507 O2 c 0.813799 * 0.567873 * 0.067429 * 0.869020 1.000000
508 O2 c 0.813799 * 0.674454 * 0.184520 * 0.869020 1.000000
509 O2 c 0.926756 * 0.067873 * 0.184520 * 0.869020 1.000000
510 O2 c 0.926756 * 0.174454 * 0.067429 * 0.869020 1.000000
511 O2 c 0.926756 * 0.567873 * 0.684520 * 0.869020 1.000000
512 O2 c 0.926756 * 0.674454 * 0.567429 * 0.869020 1.000000
513 O2 c 0.064299 * 0.315796 * 0.070330 * 0.869020 1.000000
514 O2 c 0.064299 * 0.426531 * 0.681618 * 0.869020 1.000000
515 O2 c 0.064299 * 0.815796 * 0.570330 * 0.869020 1.000000
516 O2 c 0.064299 * 0.926531 * 0.181618 * 0.869020 1.000000
517 O2 c 0.176256 * 0.315796 * 0.181618 * 0.869020 1.000000
518 O2 c 0.176256 * 0.426531 * 0.570330 * 0.869020 1.000000
519 O2 c 0.176256 * 0.815796 * 0.681618 * 0.869020 1.000000
520 O2 c 0.176256 * 0.926531 * 0.070330 * 0.869020 1.000000
521 O2 c 0.314299 * 0.065796 * 0.431618 * 0.869020 1.000000
522 O2 c 0.314299 * 0.176531 * 0.820330 * 0.869020 1.000000
523 O2 c 0.314299 * 0.565796 * 0.931618 * 0.869020 1.000000
524 O2 c 0.314299 * 0.676531 * 0.320330 * 0.869020 1.000000
525 O2 c 0.426256 * 0.065796 * 0.320330 * 0.869020 1.000000
526 O2 c 0.426256 * 0.176531 * 0.931618 * 0.869020 1.000000
527 O2 c 0.426256 * 0.565796 * 0.820330 * 0.869020 1.000000
528 O2 c 0.426256 * 0.676531 * 0.431618 * 0.869020 1.000000
529 O2 c 0.564299 * 0.315796 * 0.570330 * 0.869020 1.000000
530 O2 c 0.564299 * 0.426531 * 0.181618 * 0.869020 1.000000
531 O2 c 0.564299 * 0.815796 * 0.070330 * 0.869020 1.000000
532 O2 c 0.564299 * 0.926531 * 0.681618 * 0.869020 1.000000
533 O2 c 0.676256 * 0.315796 * 0.681618 * 0.869020 1.000000
534 O2 c 0.676256 * 0.426531 * 0.070330 * 0.869020 1.000000
535 O2 c 0.676256 * 0.815796 * 0.181618 * 0.869020 1.000000
536 O2 c 0.676256 * 0.926531 * 0.570330 * 0.869020 1.000000
537 O2 c 0.814299 * 0.065796 * 0.931618 * 0.869020 1.000000
538 O2 c 0.814299 * 0.176531 * 0.320330 * 0.869020 1.000000
539 O2 c 0.814299 * 0.565796 * 0.431618 * 0.869020 1.000000
540 O2 c 0.814299 * 0.676531 * 0.820330 * 0.869020 1.000000
541 O2 c 0.926256 * 0.065796 * 0.820330 * 0.869020 1.000000
542 O2 c 0.926256 * 0.176531 * 0.431618 * 0.869020 1.000000
543 O2 c 0.926256 * 0.565796 * 0.320330 * 0.869020 1.000000
544 O2 c 0.926256 * 0.676531 * 0.931618 * 0.869020 1.000000
545 O2 c 0.063371 * 0.060862 * 0.323467 * 0.869020 1.000000
546 O2 c 0.063371 * 0.181465 * 0.928481 * 0.869020 1.000000
547 O2 c 0.063371 * 0.560862 * 0.823467 * 0.869020 1.000000
548 O2 c 0.063371 * 0.681465 * 0.428481 * 0.869020 1.000000
549 O2 c 0.177185 * 0.060862 * 0.928481 * 0.869020 1.000000
550 O2 c 0.177185 * 0.181465 * 0.323467 * 0.869020 1.000000
551 O2 c 0.177185 * 0.560862 * 0.428481 * 0.869020 1.000000
552 O2 c 0.177185 * 0.681465 * 0.823467 * 0.869020 1.000000
553 O2 c 0.313371 * 0.310862 * 0.678481 * 0.869020 1.000000
554 O2 c 0.313371 * 0.431465 * 0.073467 * 0.869020 1.000000
555 O2 c 0.313371 * 0.810862 * 0.178481 * 0.869020 1.000000
556 O2 c 0.313371 * 0.931465 * 0.573467 * 0.869020 1.000000
557 O2 c 0.427185 * 0.310862 * 0.073467 * 0.869020 1.000000
558 O2 c 0.427185 * 0.431465 * 0.678481 * 0.869020 1.000000
559 O2 c 0.427185 * 0.810862 * 0.573467 * 0.869020 1.000000
560 O2 c 0.427185 * 0.931465 * 0.178481 * 0.869020 1.000000
561 O2 c 0.563371 * 0.060862 * 0.823467 * 0.869020 1.000000
562 O2 c 0.563371 * 0.181465 * 0.428481 * 0.869020 1.000000
563 O2 c 0.563371 * 0.560862 * 0.323467 * 0.869020 1.000000
564 O2 c 0.563371 * 0.681465 * 0.928481 * 0.869020 1.000000
565 O2 c 0.677185 * 0.060862 * 0.428481 * 0.869020 1.000000
566 O2 c 0.677185 * 0.181465 * 0.823467 * 0.869020 1.000000
567 O2 c 0.677185 * 0.560862 * 0.928481 * 0.869020 1.000000
568 O2 c 0.677185 * 0.681465 * 0.323467 * 0.869020 1.000000
569 O2 c 0.813371 * 0.310862 * 0.178481 * 0.869020 1.000000
570 O2 c 0.813371 * 0.431465 * 0.573467 * 0.869020 1.000000
571 O2 c 0.813371 * 0.810862 * 0.678481 * 0.869020 1.000000
572 O2 c 0.813371 * 0.931465 * 0.073467 * 0.869020 1.000000
573 O2 c 0.927185 * 0.310862 * 0.573467 * 0.869020 1.000000
574 O2 c 0.927185 * 0.431465 * 0.178481 * 0.869020 1.000000
575 O2 c 0.927185 * 0.810862 * 0.073467 * 0.869020 1.000000
576 O2 c 0.927185 * 0.931465 * 0.678481 * 0.869020 1.000000
577 K c 0.063300 * 0.062800 * 0.065160 * 1.000000 1.000000
578 K c 0.996760 * 0.246700 * 0.255940 * 1.000000 1.000000
579 K c 0.990900 * 0.494580 * 0.494800 * 1.000000 1.000000
580 K c 0.063690 * 0.679010 * 0.687050 * 1.000000 1.000000
581 K c 0.250500 * 0.991380 * 0.260310 * 1.000000 1.000000
582 K c 0.176950 * 0.178130 * 0.064610 * 1.000000 1.000000
583 K c 0.241570 * 0.495720 * 0.747410 * 1.000000 1.000000
584 K c 0.184680 * 0.684120 * 0.565420 * 1.000000 1.000000
585 K c 0.249900 * 0.262140 * 0.992830 * 1.000000 1.000000
586 K c 0.313130 * 0.427990 * 0.814360 * 1.000000 1.000000
587 K c 0.259500 * 0.750780 * 0.494990 * 1.000000 1.000000
588 K c 0.319970 * 0.922290 * 0.315770 * 1.000000 1.000000
589 K c 0.493600 * 0.248720 * 0.755390 * 1.000000 1.000000
590 K c 0.427140 * 0.428060 * 0.936610 * 1.000000 1.000000
591 K c 0.485700 * 0.754880 * 0.258440 * 1.000000 1.000000
592 K c 0.426250 * 0.923990 * 0.432590 * 1.000000 1.000000
593 K c 0.491510 * 0.001270 * 0.508320 * 1.000000 1.000000
594 K c 0.563210 * 0.178050 * 0.686990 * 1.000000 1.000000
595 K c 0.498740 * 0.497140 * 0.001270 * 1.000000 1.000000
596 K c 0.566960 * 0.673590 * 0.182440 * 1.000000 1.000000
597 K c 0.745840 * 0.995600 * 0.753130 * 1.000000 1.000000
598 K c 0.678050 * 0.178270 * 0.564970 * 1.000000 1.000000
599 K c 0.672290 * 0.566340 * 0.182500 * 1.000000 1.000000
600 K c 0.742190 * 0.742080 * 0.001870 * 1.000000 1.000000
601 K c 0.748870 * 0.252970 * 0.498880 * 1.000000 1.000000
602 K c 0.754870 * 0.486460 * 0.258440 * 1.000000 1.000000
603 K c 0.819130 * 0.810780 * 0.936020 * 1.000000 1.000000
604 K c 0.815210 * 0.924230 * 0.819270 * 1.000000 1.000000
605 K c 0.921270 * 0.319670 * 0.315790 * 1.000000 1.000000
606 K c 0.922890 * 0.427200 * 0.432390 * 1.000000 1.000000
607 K c 0.005530 * 0.750830 * 0.751950 * 1.000000 1.000000
608 K c 0.997150 * 0.999770 * 0.002690 * 1.000000 1.000000
609 K c 0.991470 * 0.991320 * 0.256150 * 1.000000 1.000000
610 K c 0.990970 * 0.250120 * 0.996560 * 1.000000 1.000000
611 K c 0.991420 * 0.490880 * 0.754960 * 1.000000 1.000000
612 K c 0.991720 * 0.751370 * 0.496830 * 1.000000 1.000000
613 K c 0.249370 * 0.990930 * 0.996570 * 1.000000 1.000000
614 K c 0.249810 * 0.250630 * 0.255300 * 1.000000 1.000000
615 K c 0.249380 * 0.490830 * 0.496570 * 1.000000 1.000000
616 K c 0.249670 * 0.750810 * 0.755410 * 1.000000 1.000000
617 K c 0.240760 * 0.240640 * 0.746170 * 1.000000 1.000000
618 K c 0.240570 * 0.500340 * 0.005150 * 1.000000 1.000000
619 K c 0.241180 * 0.742100 * 0.247340 * 1.000000 1.000000
620 K c 0.241500 * 0.000380 * 0.505220 * 1.000000 1.000000
621 K c 0.499390 * 0.240490 * 0.005380 * 1.000000 1.000000
622 K c 0.499800 * 0.500250 * 0.746100 * 1.000000 1.000000
623 K c 0.499460 * 0.741830 * 0.505620 * 1.000000 1.000000
624 K c 0.499080 * 0.000640 * 0.246980 * 1.000000 1.000000
625 K c 0.491020 * 0.991220 * 0.755050 * 1.000000 1.000000
626 K c 0.490920 * 0.250100 * 0.496750 * 1.000000 1.000000
627 K c 0.490550 * 0.490710 * 0.255860 * 1.000000 1.000000
628 K c 0.490860 * 0.751110 * 0.995610 * 1.000000 1.000000
629 K c 0.750640 * 0.991640 * 0.496820 * 1.000000 1.000000
630 K c 0.750120 * 0.250320 * 0.755530 * 1.000000 1.000000
631 K c 0.750440 * 0.490570 * 0.995790 * 1.000000 1.000000
632 K c 0.750180 * 0.750820 * 0.256100 * 1.000000 1.000000
633 K c 0.742250 * 0.240930 * 0.247280 * 1.000000 1.000000
634 K c 0.741740 * 0.500000 * 0.505730 * 1.000000 1.000000
635 K c 0.742090 * 0.742080 * 0.746060 * 1.000000 1.000000
636 K c 0.742050 * 0.000580 * 0.005080 * 1.000000 1.000000
637 K c 0.999650 * 0.241450 * 0.505250 * 1.000000 1.000000
638 K c 0.999680 * 0.499900 * 0.247100 * 1.000000 1.000000
639 K c 0.999850 * 0.741680 * 0.004940 * 1.000000 1.000000
640 K c 0.999840 * 0.000460 * 0.747150 * 1.000000 1.000000
641 K c 0.082690 * 0.369890 * 0.875380 * 1.000000 1.000000
642 K c 0.083580 * 0.872370 * 0.376600 * 1.000000 1.000000
643 K c 0.157600 * 0.369690 * 0.376140 * 1.000000 1.000000
644 K c 0.157520 * 0.872060 * 0.876270 * 1.000000 1.000000
645 K c 0.332740 * 0.119420 * 0.624800 * 1.000000 1.000000
646 K c 0.331310 * 0.622380 * 0.125900 * 1.000000 1.000000
647 K c 0.407410 * 0.119180 * 0.126240 * 1.000000 1.000000
648 K c 0.407850 * 0.621410 * 0.624910 * 1.000000 1.000000
649 K c 0.583040 * 0.366720 * 0.377910 * 1.000000 1.000000
650 K c 0.583220 * 0.873790 * 0.872430 * 1.000000 1.000000
651 K c 0.658030 * 0.367330 * 0.873200 * 1.000000 1.000000
652 K c 0.658040 * 0.874660 * 0.378690 * 1.000000 1.000000
653 K c 0.833480 * 0.120640 * 0.126700 * 1.000000 1.000000
654 K c 0.833370 * 0.621560 * 0.625900 * 1.000000 1.000000
655 K c 0.908420 * 0.120970 * 0.626330 * 1.000000 1.000000
656 K c 0.909950 * 0.620850 * 0.125650 * 1.000000 1.000000
657 K c 0.119400 * 0.331790 * 0.624300 * 1.000000 1.000000
658 K c 0.119320 * 0.409200 * 0.126500 * 1.000000 1.000000
659 K c 0.120300 * 0.832340 * 0.126860 * 1.000000 1.000000
660 K c 0.120690 * 0.909950 * 0.626380 * 1.000000 1.000000
661 K c 0.369510 * 0.081710 * 0.875510 * 1.000000 1.000000
662 K c 0.369420 * 0.159330 * 0.376340 * 1.000000 1.000000
663 K c 0.367680 * 0.582110 * 0.379240 * 1.000000 1.000000
664 K c 0.367950 * 0.659590 * 0.872160 * 1.000000 1.000000
665 K c 0.620930 * 0.330380 * 0.126390 * 1.000000 1.000000
666 K c 0.620860 * 0.409220 * 0.624220 * 1.000000 1.000000
667 K c 0.621190 * 0.832570 * 0.625910 * 1.000000 1.000000
668 K c 0.620880 * 0.911540 * 0.125270 * 1.000000 1.000000
669 K c 0.872090 * 0.082520 * 0.376640 * 1.000000 1.000000
670 K c 0.871750 * 0.159110 * 0.876200 * 1.000000 1.000000
671 K c 0.872490 * 0.582120 * 0.871040 * 1.000000 1.000000
672 K c 0.873010 * 0.659640 * 0.380120 * 1.000000 1.000000
673 O2 s 0.106081 * 0.249085 * 0.355130 * -2.869020 1.000000
674 O2 s 0.106081 * 0.493241 * 0.396818 * -2.869020 1.000000
675 O2 s 0.106081 * 0.749085 * 0.855130 * -2.869020 1.000000
676 O2 s 0.106081 * 0.993241 * 0.896818 * -2.869020 1.000000
677 O2 s 0.134474 * 0.249085 * 0.896818 * -2.869020 1.000000
678 O2 s 0.134474 * 0.493241 * 0.855130 * -2.869020 1.000000
679 O2 s 0.134474 * 0.749085 * 0.396818 * -2.869020 1.000000
680 O2 s 0.134474 * 0.993241 * 0.355130 * -2.869020 1.000000
681 O2 s 0.356081 * 0.999086 * 0.146818 * -2.869020 1.000000
682 O2 s 0.356081 * 0.243241 * 0.105130 * -2.869020 1.000000
683 O2 s 0.356081 * 0.499085 * 0.646818 * -2.869020 1.000000
684 O2 s 0.356081 * 0.743241 * 0.605130 * -2.869020 1.000000
685 O2 s 0.384474 * 0.999086 * 0.605130 * -2.869020 1.000000
686 O2 s 0.384474 * 0.243241 * 0.646818 * -2.869020 1.000000
687 O2 s 0.384474 * 0.499085 * 0.105130 * -2.869020 1.000000
688 O2 s 0.384474 * 0.743241 * 0.146818 * -2.869020 1.000000
689 O2 s 0.606081 * 0.249085 * 0.855130 * -2.869020 1.000000
690 O2 s 0.606081 * 0.493241 * 0.896818 * -2.869020 1.000000
691 O2 s 0.606081 * 0.749085 * 0.355130 * -2.869020 1.000000
692 O2 s 0.606081 * 0.993241 * 0.396818 * -2.869020 1.000000
693 O2 s 0.634474 * 0.249085 * 0.396818 * -2.869020 1.000000
694 O2 s 0.634474 * 0.493241 * 0.355130 * -2.869020 1.000000
695 O2 s 0.634474 * 0.749085 * 0.896818 * -2.869020 1.000000
696 O2 s 0.634474 * 0.993241 * 0.855130 * -2.869020 1.000000
697 O2 s 0.856081 * 0.999086 * 0.646818 * -2.869020 1.000000
698 O2 s 0.856081 * 0.243241 * 0.605130 * -2.869020 1.000000
699 O2 s 0.856081 * 0.499085 * 0.146818 * -2.869020 1.000000
700 O2 s 0.856081 * 0.743241 * 0.105130 * -2.869020 1.000000
701 O2 s 0.884474 * 0.999086 * 0.105130 * -2.869020 1.000000
702 O2 s 0.884474 * 0.243241 * 0.146818 * -2.869020 1.000000
703 O2 s 0.884474 * 0.499085 * 0.605130 * -2.869020 1.000000
704 O2 s 0.884474 * 0.743241 * 0.646818 * -2.869020 1.000000
705 O2 s 0.095837 * 0.353862 * 0.252098 * -2.869020 1.000000
706 O2 s 0.095837 * 0.388465 * 0.499850 * -2.869020 1.000000
707 O2 s 0.095837 * 0.853862 * 0.752098 * -2.869020 1.000000
708 O2 s 0.095837 * 0.888465 * 0.999851 * -2.869020 1.000000
709 O2 s 0.144718 * 0.353862 * 0.999851 * -2.869020 1.000000
710 O2 s 0.144718 * 0.388465 * 0.752098 * -2.869020 1.000000
711 O2 s 0.144718 * 0.853862 * 0.499850 * -2.869020 1.000000
712 O2 s 0.144718 * 0.888465 * 0.252098 * -2.869020 1.000000
713 O2 s 0.345837 * 0.103862 * 0.249850 * -2.869020 1.000000
714 O2 s 0.345837 * 0.138465 * 0.002098 * -2.869020 1.000000
715 O2 s 0.345837 * 0.603862 * 0.749850 * -2.869020 1.000000
716 O2 s 0.345837 * 0.638465 * 0.502098 * -2.869020 1.000000
717 O2 s 0.394718 * 0.103862 * 0.502098 * -2.869020 1.000000
718 O2 s 0.394718 * 0.138465 * 0.749850 * -2.869020 1.000000
719 O2 s 0.394718 * 0.603862 * 0.002098 * -2.869020 1.000000
720 O2 s 0.394718 * 0.638465 * 0.249850 * -2.869020 1.000000
721 O2 s 0.595837 * 0.353862 * 0.752098 * -2.869020 1.000000
722 O2 s 0.595837 * 0.388465 * 0.999851 * -2.869020 1.000000
723 O2 s 0.595837 * 0.853862 * 0.252098 * -2.869020 1.000000
724 O2 s 0.595837 * 0.888465 * 0.499850 * -2.869020 1.000000
725 O2 s 0.644718 * 0.353862 * 0.499850 * -2.869020 1.000000
726 O2 s 0.644718 * 0.388465 * 0.252098 * -2.869020 1.000000
727 O2 s 0.644718 * 0.853862 * 0.999851 * -2.869020 1.000000
728 O2 s 0.644718 * 0.888465 * 0.752098 * -2.869020 1.000000
729 O2 s 0.845837 * 0.103862 * 0.749850 * -2.869020 1.000000
730 O2 s 0.845837 * 0.138465 * 0.502098 * -2.869020 1.000000
731 O2 s 0.845837 * 0.603862 * 0.249850 * -2.869020 1.000000
732 O2 s 0.845837 * 0.638465 * 0.002098 * -2.869020 1.000000
733 O2 s 0.894718 * 0.103862 * 0.002098 * -2.869020 1.000000
734 O2 s 0.894718 * 0.138465 * 0.249850 * -2.869020 1.000000
735 O2 s 0.894718 * 0.603862 * 0.502098 * -2.869020 1.000000
736 O2 s 0.894718 * 0.638465 * 0.749850 * -2.869020 1.000000
737 O2 s 0.001573 * 0.350737 * 0.141277 * -2.869020 1.000000
738 O2 s 0.001573 * 0.391589 * 0.610671 * -2.869020 1.000000
739 O2 s 0.001573 * 0.850737 * 0.641277 * -2.869020 1.000000
740 O2 s 0.001573 * 0.891589 * 0.110671 * -2.869020 1.000000
741 O2 s 0.238982 * 0.350737 * 0.110671 * -2.869020 1.000000
742 O2 s 0.238982 * 0.391589 * 0.641277 * -2.869020 1.000000
743 O2 s 0.238982 * 0.850737 * 0.610671 * -2.869020 1.000000
744 O2 s 0.238982 * 0.891589 * 0.141277 * -2.869020 1.000000
745 O2 s 0.251573 * 0.100737 * 0.360671 * -2.869020 1.000000
746 O2 s 0.251573 * 0.141589 * 0.891277 * -2.869020 1.000000
747 O2 s 0.251573 * 0.600737 * 0.860671 * -2.869020 1.000000
748 O2 s 0.251573 * 0.641589 * 0.391277 * -2.869020 1.000000
749 O2 s 0.488982 * 0.100737 * 0.391277 * -2.869020 1.000000
750 O2 s 0.488982 * 0.141589 * 0.860671 * -2.869020 1.000000
751 O2 s 0.488982 * 0.600737 * 0.891277 * -2.869020 1.000000
752 O2 s 0.488982 * 0.641589 * 0.360671 * -2.869020 1.000000
753 O2 s 0.501573 * 0.350737 * 0.641277 * -2.869020 1.000000
754 O2 s 0.501573 * 0.391589 * 0.110671 * -2.869020 1.000000
755 O2 s 0.501573 * 0.850737 * 0.141277 * -2.869020 1.000000
756 O2 s 0.501573 * 0.891589 * 0.610671 * -2.869020 1.000000
757 O2 s 0.738982 * 0.350737 * 0.610671 * -2.869020 1.000000
758 O2 s 0.738982 * 0.391589 * 0.141277 * -2.869020 1.000000
759 O2 s 0.738982 * 0.850737 * 0.110671 * -2.869020 1.000000
760 O2 s 0.738982 * 0.891589 * 0.641277 * -2.869020 1.000000
761 O2 s 0.751573 * 0.100737 * 0.860671 * -2.869020 1.000000
762 O2 s 0.751573 * 0.141589 * 0.391277 * -2.869020 1.000000
763 O2 s 0.751573 * 0.600737 * 0.360671 * -2.869020 1.000000
764 O2 s 0.751573 * 0.641589 * 0.891277 * -2.869020 1.000000
765 O2 s 0.988982 * 0.100737 * 0.891277 * -2.869020 1.000000
766 O2 s 0.988982 * 0.141589 * 0.360671 * -2.869020 1.000000
767 O2 s 0.988982 * 0.600737 * 0.391277 * -2.869020 1.000000
768 O2 s 0.988982 * 0.641589 * 0.860671 * -2.869020 1.000000
769 O2 s 0.998184 * 0.005148 * 0.862754 * -2.869020 1.000000
770 O2 s 0.998184 * 0.237178 * 0.389194 * -2.869020 1.000000
771 O2 s 0.998184 * 0.505148 * 0.362754 * -2.869020 1.000000
772 O2 s 0.998184 * 0.737178 * 0.889194 * -2.869020 1.000000
773 O2 s 0.242372 * 0.005148 * 0.389194 * -2.869020 1.000000
774 O2 s 0.242372 * 0.237178 * 0.862754 * -2.869020 1.000000
775 O2 s 0.242372 * 0.505148 * 0.889194 * -2.869020 1.000000
776 O2 s 0.242372 * 0.737178 * 0.362754 * -2.869020 1.000000
777 O2 s 0.248184 * 0.255148 * 0.139194 * -2.869020 1.000000
778 O2 s 0.248184 * 0.487178 * 0.612754 * -2.869020 1.000000
779 O2 s 0.248184 * 0.755148 * 0.639194 * -2.869020 1.000000
780 O2 s 0.248184 * 0.987178 * 0.112754 * -2.869020 1.000000
781 O2 s 0.492372 * 0.255148 * 0.612754 * -2.869020 1.000000
782 O2 s 0.492372 * 0.487178 * 0.139194 * -2.869020 1.000000
783 O2 s 0.492372 * 0.755148 * 0.112754 * -2.869020 1.000000
784 O2 s 0.492372 * 0.987178 * 0.639194 * -2.869020 1.000000
785 O2 s 0.498184 * 0.005148 * 0.362754 * -2.869020 1.000000
786 O2 s 0.498184 * 0.237178 * 0.889194 * -2.869020 1.000000
787 O2 s 0.498184 * 0.505148 * 0.862754 * -2.869020 1.000000
788 O2 s 0.498184 * 0.737178 * 0.389194 * -2.869020 1.000000
789 O2 s 0.742372 * 0.005148 * 0.889194 * -2.869020 1.000000
790 O2 s 0.742372 * 0.237178 * 0.362754 * -2.869020 1.000000
791 O2 s 0.742372 * 0.505148 * 0.389194 * -2.869020 1.000000
792 O2 s 0.742372 * 0.737178 * 0.862754 * -2.869020 1.000000
793 O2 s 0.748184 * 0.255148 * 0.639194 * -2.869020 1.000000
794 O2 s 0.748184 * 0.487178 * 0.112754 * -2.869020 1.000000
795 O2 s 0.748184 * 0.755148 * 0.139194 * -2.869020 1.000000
796 O2 s 0.748184 * 0.987178 * 0.612754 * -2.869020 1.000000
797 O2 s 0.992372 * 0.255148 * 0.112754 * -2.869020 1.000000
798 O2 s 0.992372 * 0.487178 * 0.639194 * -2.869020 1.000000
799 O2 s 0.992372 * 0.755148 * 0.612754 * -2.869020 1.000000
800 O2 s 0.992372 * 0.987178 * 0.139194 * -2.869020 1.000000
801 O2 s 0.109241 * 0.995480 * 0.259436 * -2.869020 1.000000
802 O2 s 0.109241 * 0.246847 * 0.992512 * -2.869020 1.000000
803 O2 s 0.109241 * 0.495479 * 0.759436 * -2.869020 1.000000
804 O2 s 0.109241 * 0.746847 * 0.492512 * -2.869020 1.000000
805 O2 s 0.131315 * 0.995480 * 0.992512 * -2.869020 1.000000
806 O2 s 0.131315 * 0.246847 * 0.259436 * -2.869020 1.000000
807 O2 s 0.131315 * 0.495479 * 0.492512 * -2.869020 1.000000
808 O2 s 0.131315 * 0.746847 * 0.759436 * -2.869020 1.000000
809 O2 s 0.359241 * 0.245479 * 0.742512 * -2.869020 1.000000
810 O2 s 0.359241 * 0.496847 * 0.009436 * -2.869020 1.000000
811 O2 s 0.359241 * 0.745479 * 0.242512 * -2.869020 1.000000
812 O2 s 0.359241 * 0.996848 * 0.509436 * -2.869020 1.000000
813 O2 s 0.381315 * 0.245479 * 0.009436 * -2.869020 1.000000
814 O2 s 0.381315 * 0.496847 * 0.742512 * -2.869020 1.000000
815 O2 s 0.381315 * 0.745479 * 0.509436 * -2.869020 1.000000
816 O2 s 0.381315 * 0.996848 * 0.242512 * -2.869020 1.000000
817 O2 s 0.609241 * 0.995480 * 0.759436 * -2.869020 1.000000
818 O2 s 0.609241 * 0.246847 * 0.492512 * -2.869020 1.000000
819 O2 s 0.609241 * 0.495479 * 0.259436 * -2.869020 1.000000
820 O2 s 0.609241 * 0.746847 * 0.992512 * -2.869020 1.000000
821 O2 s 0.631315 * 0.995480 * 0.492512 * -2.869020 1.000000
822 O2 s 0.631315 * 0.246847 * 0.759436 * -2.869020 1.000000
823 O2 s 0.631315 * 0.495479 * 0.992512 * -2.869020 1.000000
824 O2 s 0.631315 * 0.746847 * 0.259436 * -2.869020 1.000000
825 O2 s 0.859241 * 0.245479 * 0.242512 * -2.869020 1.000000
826 O2 s 0.859241 * 0.496847 * 0.509436 * -2.869020 1.000000
827 O2 s 0.859241 * 0.745479 * 0.742512 * -2.869020 1.000000
828 O2 s 0.859241 * 0.996848 * 0.009436 * -2.869020 1.000000
829 O2 s 0.881315 * 0.245479 * 0.509436 * -2.869020 1.000000
830 O2 s 0.881315 * 0.496847 * 0.242512 * -2.869020 1.000000
831 O2 s 0.881315 * 0.745479 * 0.009436 * -2.869020 1.000000
832 O2 s 0.881315 * 0.996848 * 0.742512 * -2.869020 1.000000
833 O2 s 0.990078 * 0.110384 * 0.253877 * -2.869020 1.000000
834 O2 s 0.990078 * 0.131943 * 0.998072 * -2.869020 1.000000
835 O2 s 0.990078 * 0.610384 * 0.753877 * -2.869020 1.000000
836 O2 s 0.990078 * 0.631943 * 0.498071 * -2.869020 1.000000
837 O2 s 0.250478 * 0.110384 * 0.998072 * -2.869020 1.000000
838 O2 s 0.250478 * 0.131943 * 0.253877 * -2.869020 1.000000
839 O2 s 0.250478 * 0.610384 * 0.498071 * -2.869020 1.000000
840 O2 s 0.250478 * 0.631943 * 0.753877 * -2.869020 1.000000
841 O2 s 0.240077 * 0.360384 * 0.748071 * -2.869020 1.000000
842 O2 s 0.240077 * 0.381943 * 0.003877 * -2.869020 1.000000
843 O2 s 0.240077 * 0.860384 * 0.248071 * -2.869020 1.000000
844 O2 s 0.240077 * 0.881943 * 0.503877 * -2.869020 1.000000
845 O2 s 0.500478 * 0.360384 * 0.003877 * -2.869020 1.000000
846 O2 s 0.500478 * 0.381943 * 0.748071 * -2.869020 1.000000
847 O2 s 0.500478 * 0.860384 * 0.503877 * -2.869020 1.000000
848 O2 s 0.500478 * 0.881943 * 0.248071 * -2.869020 1.000000
849 O2 s 0.490077 * 0.110384 * 0.753877 * -2.869020 1.000000
850 O2 s 0.490077 * 0.131943 * 0.498071 * -2.869020 1.000000
851 O2 s 0.490077 * 0.610384 * 0.253877 * -2.869020 1.000000
852 O2 s 0.490077 * 0.631943 * 0.998072 * -2.869020 1.000000
853 O2 s 0.750478 * 0.110384 * 0.498071 * -2.869020 1.000000
854 O2 s 0.750478 * 0.131943 * 0.753877 * -2.869020 1.000000
855 O2 s 0.750478 * 0.610384 * 0.998072 * -2.869020 1.000000
856 O2 s 0.750478 * 0.631943 * 0.253877 * -2.869020 1.000000
857 O2 s 0.740077 * 0.360384 * 0.248071 * -2.869020 1.000000
858 O2 s 0.740077 * 0.381943 * 0.503877 * -2.869020 1.000000
859 O2 s 0.740077 * 0.860384 * 0.748071 * -2.869020 1.000000
860 O2 s 0.740077 * 0.881943 * 0.003877 * -2.869020 1.000000
861 O2 s 0.000478 * 0.360384 * 0.503877 * -2.869020 1.000000
862 O2 s 0.000478 * 0.381943 * 0.248071 * -2.869020 1.000000
863 O2 s 0.000478 * 0.860384 * 0.003877 * -2.869020 1.000000
864 O2 s 0.000478 * 0.881943 * 0.748071 * -2.869020 1.000000
865 O2 s 0.034051 * 0.326031 * 0.324001 * -2.869020 1.000000
866 O2 s 0.034051 * 0.416296 * 0.427947 * -2.869020 1.000000
867 O2 s 0.034051 * 0.826031 * 0.824001 * -2.869020 1.000000
868 O2 s 0.034051 * 0.916296 * 0.927947 * -2.869020 1.000000
869 O2 s 0.206504 * 0.326031 * 0.927947 * -2.869020 1.000000
870 O2 s 0.206504 * 0.416296 * 0.824001 * -2.869020 1.000000
871 O2 s 0.206504 * 0.826031 * 0.427947 * -2.869020 1.000000
872 O2 s 0.206504 * 0.916296 * 0.324001 * -2.869020 1.000000
873 O2 s 0.284051 * 0.076031 * 0.177947 * -2.869020 1.000000
874 O2 s 0.284051 * 0.166296 * 0.074001 * -2.869020 1.000000
875 O2 s 0.284051 * 0.576031 * 0.677947 * -2.869020 1.000000
876 O2 s 0.284051 * 0.666296 * 0.574001 * -2.869020 1.000000
877 O2 s 0.456504 * 0.076031 * 0.574001 * -2.869020 1.000000
878 O2 s 0.456504 * 0.166296 * 0.677947 * -2.869020 1.000000
879 O2 s 0.456504 * 0.576031 * 0.074001 * -2.869020 1.000000
880 O2 s 0.456504 * 0.666296 * 0.177947 * -2.869020 1.000000
881 O2 s 0.534051 * 0.326031 * 0.824001 * -2.869020 1.000000
882 O2 s 0.534051 * 0.416296 * 0.927947 * -2.869020 1.000000
883 O2 s 0.534051 * 0.826031 * 0.324001 * -2.869020 1.000000
884 O2 s 0.534051 * 0.916296 * 0.427947 * -2.869020 1.000000
885 O2 s 0.706504 * 0.326031 * 0.427947 * -2.869020 1.000000
886 O2 s 0.706504 * 0.416296 * 0.324001 * -2.869020 1.000000
887 O2 s 0.706504 * 0.826031 * 0.927947 * -2.869020 1.000000
888 O2 s 0.706504 * 0.916296 * 0.824001 * -2.869020 1.000000
889 O2 s 0.784051 * 0.076031 * 0.677947 * -2.869020 1.000000
890 O2 s 0.784051 * 0.166296 * 0.574001 * -2.869020 1.000000
891 O2 s 0.784051 * 0.576031 * 0.177947 * -2.869020 1.000000
892 O2 s 0.784051 * 0.666296 * 0.074001 * -2.869020 1.000000
893 O2 s 0.956504 * 0.076031 * 0.074001 * -2.869020 1.000000
894 O2 s 0.956504 * 0.166296 * 0.177947 * -2.869020 1.000000
895 O2 s 0.956504 * 0.576031 * 0.574001 * -2.869020 1.000000
896 O2 s 0.956504 * 0.666296 * 0.677947 * -2.869020 1.000000
897 O2 s 0.068216 * 0.284885 * 0.169790 * -2.869020 1.000000
898 O2 s 0.068216 * 0.457441 * 0.582158 * -2.869020 1.000000
899 O2 s 0.068216 * 0.784885 * 0.669790 * -2.869020 1.000000
900 O2 s 0.068216 * 0.957441 * 0.082158 * -2.869020 1.000000
901 O2 s 0.172340 * 0.284885 * 0.082158 * -2.869020 1.000000
902 O2 s 0.172340 * 0.457441 * 0.669790 * -2.869020 1.000000
903 O2 s 0.172340 * 0.784885 * 0.582158 * -2.869020 1.000000
904 O2 s 0.172340 * 0.957441 * 0.169790 * -2.869020 1.000000
905 O2 s 0.318216 * 0.034885 * 0.332158 * -2.869020 1.000000
906 O2 s 0.318216 * 0.207441 * 0.919790 * -2.869020 1.000000
907 O2 s 0.318216 * 0.534885 * 0.832158 * -2.869020 1.000000
908 O2 s 0.318216 * 0.707441 * 0.419790 * -2.869020 1.000000
909 O2 s 0.422340 * 0.034885 * 0.419790 * -2.869020 1.000000
910 O2 s 0.422340 * 0.207441 * 0.832158 * -2.869020 1.000000
911 O2 s 0.422340 * 0.534885 * 0.919790 * -2.869020 1.000000
912 O2 s 0.422340 * 0.707441 * 0.332158 * -2.869020 1.000000
913 O2 s 0.568216 * 0.284885 * 0.669790 * -2.869020 1.000000
914 O2 s 0.568216 * 0.457441 * 0.082158 * -2.869020 1.000000
915 O2 s 0.568216 * 0.784885 * 0.169790 * -2.869020 1.000000
916 O2 s 0.568216 * 0.957441 * 0.582158 * -2.869020 1.000000
917 O2 s 0.672340 * 0.284885 * 0.582158 * -2.869020 1.000000
918 O2 s 0.672340 * 0.457441 * 0.169790 * -2.869020 1.000000
919 O2 s 0.672340 * 0.784885 * 0.082158 * -2.869020 1.000000
920 O2 s 0.672340 * 0.957441 * 0.669790 * -2.869020 1.000000
921 O2 s 0.818216 * 0.034885 * 0.832158 * -2.869020 1.000000
922 O2 s 0.818216 * 0.207441 * 0.419790 * -2.869020 1.000000
923 O2 s 0.818216 * 0.534885 * 0.332158 * -2.869020 1.000000
924 O2 s 0.818216 * 0.707441 * 0.919790 * -2.869020 1.000000
925 O2 s 0.922340 * 0.034885 * 0.919790 * -2.869020 1.000000
926 O2 s 0.922340 * 0.207441 * 0.332158 * -2.869020 1.000000
927 O2 s 0.922340 * 0.534885 * 0.419790 * -2.869020 1.000000
928 O2 s 0.922340 * 0.707441 * 0.832158 * -2.869020 1.000000
929 O2 s 0.076336 * 0.069041 * 0.953892 * -2.869020 1.000000
930 O2 s 0.076336 * 0.173286 * 0.298056 * -2.869020 1.000000
931 O2 s 0.076336 * 0.569041 * 0.453892 * -2.869020 1.000000
932 O2 s 0.076336 * 0.673286 * 0.798056 * -2.869020 1.000000
933 O2 s 0.164219 * 0.069041 * 0.298056 * -2.869020 1.000000
934 O2 s 0.164219 * 0.173286 * 0.953892 * -2.869020 1.000000
935 O2 s 0.164219 * 0.569041 * 0.798056 * -2.869020 1.000000
936 O2 s 0.164219 * 0.673286 * 0.453892 * -2.869020 1.000000
937 O2 s 0.326336 * 0.319041 * 0.048056 * -2.869020 1.000000
938 O2 s 0.326336 * 0.423286 * 0.703892 * -2.869020 1.000000
939 O2 s 0.326336 * 0.819041 * 0.548056 * -2.869020 1.000000
940 O2 s 0.326336 * 0.923286 * 0.203892 * -2.869020 1.000000
941 O2 s 0.414219 * 0.319041 * 0.703892 * -2.869020 1.000000
942 O2 s 0.414219 * 0.423286 * 0.048056 * -2.869020 1.000000
943 O2 s 0.414219 * 0.819041 * 0.203892 * -2.869020 1.000000
944 O2 s 0.414219 * 0.923286 * 0.548056 * -2.869020 1.000000
945 O2 s 0.576336 * 0.069041 * 0.453892 * -2.869020 1.000000
946 O2 s 0.576336 * 0.173286 * 0.798056 * -2.869020 1.000000
947 O2 s 0.576336 * 0.569041 * 0.953892 * -2.869020 1.000000
948 O2 s 0.576336 * 0.673286 * 0.298056 * -2.869020 1.000000
949 O2 s 0.664219 * 0.069041 * 0.798056 * -2.869020 1.000000
950 O2 s 0.664219 * 0.173286 * 0.453892 * -2.869020 1.000000
951 O2 s 0.664219 * 0.569041 * 0.298056 * -2.869020 1.000000
952 O2 s 0.664219 * 0.673286 * 0.953892 * -2.869020 1.000000
953 O2 s 0.826336 * 0.319041 * 0.548056 * -2.869020 1.000000
954 O2 s 0.826336 * 0.423286 * 0.203892 * -2.869020 1.000000
955 O2 s 0.826336 * 0.819041 * 0.048056 * -2.869020 1.000000
956 O2 s 0.826336 * 0.923286 * 0.703892 * -2.869020 1.000000
957 O2 s 0.914219 * 0.319041 * 0.203892 * -2.869020 1.000000
958 O2 s 0.914219 * 0.423286 * 0.548056 * -2.869020 1.000000
959 O2 s 0.914219 * 0.819041 * 0.703892 * -2.869020 1.000000
960 O2 s 0.914219 * 0.923286 * 0.048056 * -2.869020 1.000000
961 O2 s 0.061459 * 0.320865 * 0.434312 * -2.869020 1.000000
962 O2 s 0.061459 * 0.421461 * 0.317636 * -2.869020 1.000000
963 O2 s 0.061459 * 0.820865 * 0.934312 * -2.869020 1.000000
964 O2 s 0.061459 * 0.921461 * 0.817636 * -2.869020 1.000000
965 O2 s 0.179097 * 0.320865 * 0.817636 * -2.869020 1.000000
966 O2 s 0.179097 * 0.421461 * 0.934312 * -2.869020 1.000000
967 O2 s 0.179097 * 0.820865 * 0.317636 * -2.869020 1.000000
968 O2 s 0.179097 * 0.921461 * 0.434312 * -2.869020 1.000000
969 O2 s 0.311459 * 0.070865 * 0.067636 * -2.869020 1.000000
970 O2 s 0.311459 * 0.171461 * 0.184312 * -2.869020 1.000000
971 O2 s 0.311459 * 0.570865 * 0.567636 * -2.869020 1.000000
972 O2 s 0.311459 * 0.671461 * 0.684312 * -2.869020 1.000000
973 O2 s 0.429097 * 0.070865 * 0.684312 * -2.869020 1.000000
974 O2 s 0.429097 * 0.171461 * 0.567636 * -2.869020 1.000000
975 O2 s 0.429097 * 0.570865 * 0.184312 * -2.869020 1.000000
976 O2 s 0.429097 * 0.671461 * 0.067636 * -2.869020 1.000000
977 O2 s 0.561459 * 0.320865 * 0.934312 * -2.869020 1.000000
978 O2 s 0.561459 * 0.421461 * 0.817636 * -2.869020 1.000000
979 O2 s 0.561459 * 0.820865 * 0.434312 * -2.869020 1.000000
980 O2 s 0.561459 * 0.921461 * 0.317636 * -2.869020 1.000000
981 O2 s 0.679097 * 0.320865 * 0.317636 * -2.869020 1.000000
982 O2 s 0.679097 * 0.421461 * 0.434312 * -2.869020 1.000000
983 O2 s 0.679097 * 0.820865 * 0.817636 * -2.869020 1.000000
984 O2 s 0.679097 * 0.921461 * 0.934312 * -2.869020 1.000000
985 O2 s 0.811459 * 0.070865 * 0.567636 * -2.869020 1.000000
986 O2 s 0.811459 * 0.171461 * 0.684312 * -2.869020 1.000000
987 O2 s 0.811459 * 0.570865 * 0.067636 * -2.869020 1.000000
988 O2 s 0.811459 * 0.671461 * 0.184312 * -2.869020 1.000000
989 O2 s 0.929097 * 0.070865 * 0.184312 * -2.869020 1.000000
990 O2 s 0.929097 * 0.171461 * 0.067636 * -2.869020 1.000000
991 O2 s 0.929097 * 0.570865 * 0.684312 * -2.869020 1.000000
992 O2 s 0.929097 * 0.671461 * 0.567636 * -2.869020 1.000000
993 O2 s 0.064467 * 0.313471 * 0.073371 * -2.869020 1.000000
994 O2 s 0.064467 * 0.428855 * 0.678578 * -2.869020 1.000000
995 O2 s 0.064467 * 0.813471 * 0.573371 * -2.869020 1.000000
996 O2 s 0.064467 * 0.928855 * 0.178578 * -2.869020 1.000000
997 O2 s 0.176088 * 0.313471 * 0.178578 * -2.869020 1.000000
998 O2 s 0.176088 * 0.428855 * 0.573371 * -2.869020 1.000000
999 O2 s 0.176088 * 0.813471 * 0.678578 * -2.869020 1.000000
1000 O2 s 0.176088 * 0.928855 * 0.073371 * -2.869020 1.000000
1001 O2 s 0.314467 * 0.063471 * 0.428578 * -2.869020 1.000000
1002 O2 s 0.314467 * 0.178855 * 0.823371 * -2.869020 1.000000
1003 O2 s 0.314467 * 0.563471 * 0.928578 * -2.869020 1.000000
1004 O2 s 0.314467 * 0.678855 * 0.323371 * -2.869020 1.000000
1005 O2 s 0.426088 * 0.063471 * 0.323371 * -2.869020 1.000000
1006 O2 s 0.426088 * 0.178855 * 0.928578 * -2.869020 1.000000
1007 O2 s 0.426088 * 0.563471 * 0.823371 * -2.869020 1.000000
1008 O2 s 0.426088 * 0.678855 * 0.428578 * -2.869020 1.000000
1009 O2 s 0.564467 * 0.313471 * 0.573371 * -2.869020 1.000000
1010 O2 s 0.564467 * 0.428855 * 0.178578 * -2.869020 1.000000
1011 O2 s 0.564467 * 0.813471 * 0.073371 * -2.869020 1.000000
1012 O2 s 0.564467 * 0.928855 * 0.678578 * -2.869020 1.000000
1013 O2 s 0.676088 * 0.313471 * 0.678578 * -2.869020 1.000000
1014 O2 s 0.676088 * 0.428855 * 0.073371 * -2.869020 1.000000
1015 O2 s 0.676088 * 0.813471 * 0.178578 * -2.869020 1.000000
1016 O2 s 0.676088 * 0.928855 * 0.573371 * -2.869020 1.000000
1017 O2 s 0.814467 * 0.063471 * 0.928578 * -2.869020 1.000000
1018 O2 s 0.814467 * 0.178855 * 0.323371 * -2.869020 1.000000
1019 O2 s 0.814467 * 0.563471 * 0.428578 * -2.869020 1.000000
1020 O2 s 0.814467 * 0.678855 * 0.823371 * -2.869020 1.000000
1021 O2 s 0.926088 * 0.063471 * 0.823371 * -2.869020 1.000000
1022 O2 s 0.926088 * 0.178855 * 0.428578 * -2.869020 1.000000
1023 O2 s 0.926088 * 0.563471 * 0.323371 * -2.869020 1.000000
1024 O2 s 0.926088 * 0.678855 * 0.928578 * -2.869020 1.000000
1025 O2 s 0.066748 * 0.061296 * 0.321237 * -2.869020 1.000000
1026 O2 s 0.066748 * 0.181031 * 0.930711 * -2.869020 1.000000
1027 O2 s 0.066748 * 0.561296 * 0.821237 * -2.869020 1.000000
1028 O2 s 0.066748 * 0.681031 * 0.430711 * -2.869020 1.000000
1029 O2 s 0.173808 * 0.061296 * 0.930711 * -2.869020 1.000000
1030 O2 s 0.173808 * 0.181031 * 0.321237 * -2.869020 1.000000
1031 O2 s 0.173808 * 0.561296 * 0.430711 * -2.869020 1.000000
1032 O2 s 0.173808 * 0.681031 * 0.821237 * -2.869020 1.000000
1033 O2 s 0.316748 * 0.311296 * 0.680711 * -2.869020 1.000000
1034 O2 s 0.316748 * 0.431031 * 0.071237 * -2.869020 1.000000
1035 O2 s 0.316748 * 0.811296 * 0.180711 * -2.869020 1.000000
1036 O2 s 0.316748 * 0.931031 * 0.571237 * -2.869020 1.000000
1037 O2 s 0.423808 * 0.311296 * 0.071237 * -2.869020 1.000000
1038 O2 s 0.423808 * 0.431031 * 0.680711 * -2.869020 1.000000
1039 O2 s 0.423808 * 0.811296 * 0.571237 * -2.869020 1.000000
1040 O2 s 0.423808 * 0.931031 * 0.180711 * -2.869020 1.000000
1041 O2 s 0.566748 * 0.061296 * 0.821237 * -2.869020 1.000000
1042 O2 s 0.566748 * 0.181031 * 0.430711 * -2.869020 1.000000
1043 O2 s 0.566748 * 0.561296 * 0.321237 * -2.869020 1.000000
1044 O2 s 0.566748 * 0.681031 * 0.930711 * -2.869020 1.000000
1045 O2 s 0.673808 * 0.061296 * 0.430711 * -2.869020 1.000000
1046 O2 s 0.673808 * 0.181031 * 0.821237 * -2.869020 1.000000
1047 O2 s 0.673808 * 0.561296 * 0.930711 * -2.869020 1.000000
1048 O2 s 0.673808 * 0.681031 * 0.321237 * -2.869020 1.000000
1049 O2 s 0.816748 * 0.311296 * 0.180711 * -2.869020 1.000000
1050 O2 s 0.816748 * 0.431031 * 0.571237 * -2.869020 1.000000
1051 O2 s 0.816748 * 0.811296 * 0.680711 * -2.869020 1.000000
1052 O2 s 0.816748 * 0.931031 * 0.071237 * -2.869020 1.000000
1053 O2 s 0.923808 * 0.311296 * 0.571237 * -2.869020 1.000000
1054 O2 s 0.923808 * 0.431031 * 0.180711 * -2.869020 1.000000
1055 O2 s 0.923808 * 0.811296 * 0.071237 * -2.869020 1.000000
1056 O2 s 0.923808 * 0.931031 * 0.680711 * -2.869020 1.000000
--------------------------------------------------------------------------------
********************************************************************************
* General input information *
********************************************************************************
Species output for all configurations :
--------------------------------------------------------------------------------
Species Type Atomic Atomic Charge Radii (Angs) Library
Number Mass (e) Covalent Ionic Symbol
--------------------------------------------------------------------------------
P Core 15 30.97 5.0000 1.050 0.000
Si Core 14 28.09 4.0000 1.200 0.000
Al Core 13 26.98 3.0000 1.350 0.000
O2 Core 8 16.00 0.8690 0.730 0.000
O2 Shell 8 0.00 -2.8690 0.730 0.000
Na Core 11 22.99 1.0000 0.970 0.000
K Core 19 39.10 1.0000 1.330 0.000
Li Core 3 6.94 1.0000 0.680 0.000
Mg Core 12 24.31 2.0000 1.100 0.000
Ca Core 20 40.08 2.0000 0.990 0.000
H Core 1 1.01 0.4000 0.370 0.000
O1 Core 8 16.00 1.2500 0.730 0.000
O1 Shell 8 0.00 -2.0500 0.730 0.000
Si1 Core 14 28.09 4.0000 1.200 0.000
Si2 Core 14 28.09 4.0000 1.200 0.000
Si3 Core 14 28.09 4.0000 1.200 0.000
Al1 Core 13 26.98 3.0000 1.350 0.000
Al2 Core 13 26.98 3.0000 1.350 0.000
Al3 Core 13 26.98 3.0000 1.350 0.000
K11 Core 19 39.10 1.0000 1.330 0.000
K12 Core 19 39.10 1.0000 1.330 0.000
K2 Core 19 39.10 1.0000 1.330 0.000
K31 Core 19 39.10 1.0000 1.330 0.000
K32 Core 19 39.10 1.0000 1.330 0.000
--------------------------------------------------------------------------------
Accuracy factor for lattice sums = 8.000
Time limit = Infinity
General interatomic potentials :
--------------------------------------------------------------------------------
Atom Types Potential A B C D Cutoffs(Ang)
1 2 Min Max
--------------------------------------------------------------------------------
Si c O2 s Buckingham 0.128E+04 0.321 10.7 0.00 0.000 20.000
Al c O2 s Buckingham 0.146E+04 0.299 0.00 0.00 0.000 20.000
O2 s O2 s Buckingham 0.228E+05 0.149 27.9 0.00 0.000 20.000
Na c O2 s Buckingham 0.123E+04 0.307 0.00 0.00 0.000 20.000
Ca c O2 s Buckingham 0.109E+04 0.344 0.00 0.00 0.000 16.000
Li c O2 s Buckingham 0.130E+04 0.260 0.00 0.00 0.000 20.000
K c O2 s Buckingham 0.100E+04 0.362 10.6 0.00 0.000 20.000
Mg c O2 s Buckingham 0.143E+04 0.295 0.00 0.00 0.000 20.000
O2 c O2 s Spring (c-s) 74.9 0.00 0.00 0.00 0.000 0.800
Al c O1 s Buckingham 0.146E+04 0.299 0.00 0.00 0.000 16.000
Na c O1 s Buckingham 0.123E+04 0.307 0.00 0.00 0.000 20.000
Li c O1 s Buckingham 0.130E+04 0.260 0.00 0.00 0.000 20.000
K c O1 s Buckingham 0.100E+04 0.362 10.6 0.00 0.000 20.000
Ca c O1 s Buckingham 435. 0.344 0.00 0.00 0.000 12.000
Si c O1 s Buckingham 0.128E+04 0.321 10.7 0.00 0.000 16.000
O1 s O2 s Buckingham 0.228E+05 0.149 28.9 0.00 0.000 16.000
H c O1 s Buckingham 396. 0.250 10.0 0.00 0.000 2.000
H c O2 s Buckingham 396. 0.250 0.00 0.00 0.000 10.000
O1 c O1 s Spring (c-s) 209. 0.00 0.00 0.00 0.000 0.800
H c O1 s Morse-Coulomb 6.20 2.22 .924 .500 0.000 1.100
H c H c Morse-Coulomb 0.00 2.84 1.50 .500 0.000 1.650
O1 s O1 s Lennard 12 6 .3934E+05 42.15 0.00 0.00 0.000 20.000
--------------------------------------------------------------------------------
General Three-body potentials :
Harmonic form:
--------------------------------------------------------------------------------
Atom Atom Atom Force Constants Theta Cutoffs
1 2 3 (eVrad**-2/eVrad**-3/eVrad**-4) (deg) 1-2 1-3 2-3
--------------------------------------------------------------------------------
O2 s Al c Si c 0.000 0.0000 0.0000 160.470 1.90 1.90 3.50
Al c O2 s O2 s 2.097 0.0000 0.0000 109.470 1.90 1.90 3.50
Si c O2 s O2 s 2.097 0.0000 0.0000 109.470 1.90 1.90 4.00
O1 s H c H c 4.200 0.0000 0.0000 108.690 1.50 1.50 2.00
--------------------------------------------------------------------------------
********************************************************************************
* Output for configuration 1 *
********************************************************************************
Components of energy :
--------------------------------------------------------------------------------
Interatomic potentials = 5350.08307125 eV
Three-body potentials = 2.54934086 eV
Monopole - monopole (real) = -15844.95092311 eV
Monopole - monopole (recip)= -10801.18314826 eV
Monopole - monopole (total)= -26646.13407137 eV
--------------------------------------------------------------------------------
Total lattice energy = -21293.50165927 eV
--------------------------------------------------------------------------------
Total lattice energy = -2054497.4091 kJ/(mole unit cells)
--------------------------------------------------------------------------------
Number of variables = 3171
Maximum number of calculations = 3000
Maximum Hessian update interval = 10
Maximum step size = 0.0250000
Maximum parameter tolerance = 0.0000100
Maximum function tolerance = 0.0000100
Maximum gradient tolerance = 0.0000100
Symmetry constrained optimisation
Newton-Raphson optimiser to be used
BFGS hessian update to be used
Dumpfile to be written after every cycle
Start of bulk optimisation :
Cycle: 0 Energy: -21293.501659 Gnorm: 0.265172 CPU: 60.605
** Hessian calculated **
Cycle: 1 Energy: -21294.722313 Gnorm: 0.253002 CPU: 195.664
Cycle: 2 Energy: -21296.700337 Gnorm: 0.231570 CPU: 228.027
Cycle: 3 Energy: -21299.042705 Gnorm: 0.202518 CPU: 255.590
Cycle: 4 Energy: -21300.832591 Gnorm: 0.176828 CPU: 282.869
Cycle: 5 Energy: -21302.201905 Gnorm: 0.154429 CPU: 310.152
Cycle: 6 Energy: -21303.260706 Gnorm: 0.134871 CPU: 337.371
Cycle: 7 Energy: -21304.084607 Gnorm: 0.117785 CPU: 364.523
Cycle: 8 Energy: -21304.728483 Gnorm: 0.102839 CPU: 391.680
Cycle: 9 Energy: -21305.233289 Gnorm: 0.089772 CPU: 419.033
Cycle: 10 Energy: -21305.630083 Gnorm: 0.078332 CPU: 446.191
** Hessian calculated **
Cycle: 11 Energy: -21305.947026 Gnorm: 0.068531 CPU: 654.648
Cycle: 12 Energy: -21306.193909 Gnorm: 0.059946 CPU: 682.338
Cycle: 13 Energy: -21306.389372 Gnorm: 0.052424 CPU: 709.646
Cycle: 14 Energy: -21306.544220 Gnorm: 0.045836 CPU: 736.891
Cycle: 15 Energy: -21306.667026 Gnorm: 0.040066 CPU: 764.141
Cycle: 16 Energy: -21306.764508 Gnorm: 0.035014 CPU: 791.441
Cycle: 17 Energy: -21306.841949 Gnorm: 0.030590 CPU: 818.801
Cycle: 18 Energy: -21306.903523 Gnorm: 0.026717 CPU: 846.037
Cycle: 19 Energy: -21306.952513 Gnorm: 0.023327 CPU: 873.268
Cycle: 20 Energy: -21306.991519 Gnorm: 0.020360 CPU: 900.500
** Hessian calculated **
Cycle: 21 Energy: -21307.023140 Gnorm: 0.017813 CPU: 1068.473
Cycle: 22 Energy: -21307.047909 Gnorm: 0.015584 CPU: 1095.701
Cycle: 23 Energy: -21307.067735 Gnorm: 0.013629 CPU: 1122.975
Cycle: 24 Energy: -21307.083625 Gnorm: 0.011915 CPU: 1150.213
Cycle: 25 Energy: -21307.096420 Gnorm: 0.010411 CPU: 1177.467
Cycle: 26 Energy: -21307.106801 Gnorm: 0.009086 CPU: 1204.734
Cycle: 27 Energy: -21307.115373 Gnorm: 0.007911 CPU: 1231.992
Cycle: 28 Energy: -21307.122743 Gnorm: 0.006845 CPU: 1259.256
Cycle: 29 Energy: -21307.129719 Gnorm: 0.005825 CPU: 1286.516
Cycle: 30 Energy: -21307.138900 Gnorm: 0.004621 CPU: 1318.498
** Hessian calculated **
Cycle: 31 Energy: -21307.142267 Gnorm: 0.002668 CPU: 1483.662
Cycle: 32 Energy: -21307.144543 Gnorm: 0.002315 CPU: 1510.869
Cycle: 33 Energy: -21307.147457 Gnorm: 0.002014 CPU: 1542.816
Cycle: 34 Energy: -21307.150843 Gnorm: 0.001558 CPU: 1570.053
Cycle: 35 Energy: -21307.156073 Gnorm: 0.001968 CPU: 1601.941
Cycle: 36 Energy: -21307.164497 Gnorm: 0.002927 CPU: 1633.811
** Hessian calculated **
Cycle: 37 Energy: -21307.166124 Gnorm: 0.003308 CPU: 1803.727
Cycle: 38 Energy: -21307.166836 Gnorm: 0.005005 CPU: 1826.137
** Hessian calculated **
Cycle: 39 Energy: -21307.168781 Gnorm: 0.004458 CPU: 1999.107
Cycle: 40 Energy: -21307.171290 Gnorm: 0.003794 CPU: 2026.412
** Hessian calculated **
Cycle: 41 Energy: -21307.173579 Gnorm: 0.004176 CPU: 2204.688
** Hessian calculated **
Cycle: 42 Energy: -21307.176102 Gnorm: 0.004493 CPU: 2382.795
** Hessian calculated **
Cycle: 43 Energy: -21307.178887 Gnorm: 0.004781 CPU: 2559.049
** Hessian calculated **
Cycle: 44 Energy: -21307.181957 Gnorm: 0.005057 CPU: 2726.910
** Hessian calculated **
Cycle: 45 Energy: -21307.185328 Gnorm: 0.005325 CPU: 2894.947
** Hessian calculated **
Cycle: 46 Energy: -21307.189013 Gnorm: 0.005586 CPU: 3063.332
** Hessian calculated **
Cycle: 47 Energy: -21307.193012 Gnorm: 0.005835 CPU: 3235.973
** Hessian calculated **
Cycle: 48 Energy: -21307.197314 Gnorm: 0.006066 CPU: 3411.092
** Hessian calculated **
Cycle: 49 Energy: -21307.201894 Gnorm: 0.006273 CPU: 3586.059
** Hessian calculated **
Cycle: 50 Energy: -21307.206719 Gnorm: 0.006450 CPU: 3761.045
** Hessian calculated **
Cycle: 51 Energy: -21307.211742 Gnorm: 0.006594 CPU: 3940.303
** Hessian calculated **
Cycle: 52 Energy: -21307.216909 Gnorm: 0.006702 CPU: 4119.631
** Hessian calculated **
Cycle: 53 Energy: -21307.222162 Gnorm: 0.006774 CPU: 4299.072
** Hessian calculated **
Cycle: 54 Energy: -21307.227443 Gnorm: 0.006814 CPU: 4467.547
** Hessian calculated **
Cycle: 55 Energy: -21307.232700 Gnorm: 0.006823 CPU: 4635.506
** Hessian calculated **
Cycle: 56 Energy: -21307.237884 Gnorm: 0.006807 CPU: 4803.826
** Hessian calculated **
Cycle: 57 Energy: -21307.242955 Gnorm: 0.006769 CPU: 4971.922
Cycle: 58 Energy: -21307.249359 Gnorm: 0.006645 CPU: 4999.469
Cycle: 59 Energy: -21307.260304 Gnorm: 0.006302 CPU: 5031.678
Cycle: 60 Energy: -21307.273374 Gnorm: 0.006108 CPU: 5058.898
Cycle: 61 Energy: -21307.277718 Gnorm: 0.006447 CPU: 5086.156
** Hessian calculated **
Cycle: 62 Energy: -21307.289479 Gnorm: 0.006297 CPU: 5249.406
Cycle: 63 Energy: -21307.305913 Gnorm: 0.006060 CPU: 5281.658
Cycle: 64 Energy: -21307.317910 Gnorm: 0.005876 CPU: 5313.635
Cycle: 65 Energy: -21307.346565 Gnorm: 0.005484 CPU: 5340.920
Cycle: 66 Energy: -21307.363166 Gnorm: 0.004496 CPU: 5368.402
Cycle: 67 Energy: -21307.372513 Gnorm: 0.003829 CPU: 5395.680
Cycle: 68 Energy: -21307.379053 Gnorm: 0.003392 CPU: 5422.943
Cycle: 69 Energy: -21307.384987 Gnorm: 0.002940 CPU: 5454.908
Cycle: 70 Energy: -21307.393437 Gnorm: 0.002660 CPU: 5482.162
Cycle: 71 Energy: -21307.404498 Gnorm: 0.002410 CPU: 5509.643
** Hessian calculated **
Cycle: 72 Energy: -21307.405893 Gnorm: 0.002228 CPU: 5673.857
Cycle: 73 Energy: -21307.408173 Gnorm: 0.002000 CPU: 5705.643
Cycle: 74 Energy: -21307.411515 Gnorm: 0.002241 CPU: 5737.395
Cycle: 75 Energy: -21307.416612 Gnorm: 0.002611 CPU: 5769.277
Cycle: 76 Energy: -21307.422916 Gnorm: 0.003227 CPU: 5796.488
Cycle: 77 Energy: -21307.431142 Gnorm: 0.003898 CPU: 5823.686
Cycle: 78 Energy: -21307.435660 Gnorm: 0.004133 CPU: 5850.863
Cycle: 79 Energy: -21307.437629 Gnorm: 0.004121 CPU: 5878.080
Cycle: 80 Energy: -21307.439404 Gnorm: 0.004103 CPU: 5905.270
Cycle: 81 Energy: -21307.441433 Gnorm: 0.004026 CPU: 5932.613
** Hessian calculated **
Cycle: 82 Energy: -21307.445927 Gnorm: 0.003995 CPU: 6096.484
Cycle: 83 Energy: -21307.453353 Gnorm: 0.003940 CPU: 6128.424
Cycle: 84 Energy: -21307.462542 Gnorm: 0.003845 CPU: 6155.641
Cycle: 85 Energy: -21307.473582 Gnorm: 0.003439 CPU: 6182.859
Cycle: 86 Energy: -21307.476084 Gnorm: 0.002937 CPU: 6210.094
** Hessian calculated **
Cycle: 87 Energy: -21307.476649 Gnorm: 0.002545 CPU: 6373.953
Cycle: 88 Energy: -21307.477272 Gnorm: 0.002361 CPU: 6401.186
Cycle: 89 Energy: -21307.478166 Gnorm: 0.002083 CPU: 6433.125
Cycle: 90 Energy: -21307.479137 Gnorm: 0.001860 CPU: 6460.379
Cycle: 91 Energy: -21307.480197 Gnorm: 0.001702 CPU: 6487.584
Cycle: 92 Energy: -21307.481318 Gnorm: 0.001535 CPU: 6514.799
Cycle: 93 Energy: -21307.482434 Gnorm: 0.001456 CPU: 6542.012
Cycle: 94 Energy: -21307.483580 Gnorm: 0.001423 CPU: 6569.248
Cycle: 95 Energy: -21307.484824 Gnorm: 0.001461 CPU: 6596.498
Cycle: 96 Energy: -21307.486277 Gnorm: 0.001572 CPU: 6623.748
** Hessian calculated **
Cycle: 97 Energy: -21307.486427 Gnorm: 0.001504 CPU: 6787.061
Cycle: 98 Energy: -21307.486664 Gnorm: 0.001449 CPU: 6818.977
Cycle: 99 Energy: -21307.487001 Gnorm: 0.001426 CPU: 6850.994
Cycle: 100 Energy: -21307.487502 Gnorm: 0.001401 CPU: 6882.953
Cycle: 101 Energy: -21307.488232 Gnorm: 0.001422 CPU: 6915.035
Cycle: 102 Energy: -21307.489335 Gnorm: 0.001504 CPU: 6947.020
** Hessian calculated **
Cycle: 103 Energy: -21307.489448 Gnorm: 0.001499 CPU: 7110.512
Cycle: 104 Energy: -21307.489640 Gnorm: 0.001504 CPU: 7142.461
** Hessian calculated **
Cycle: 105 Energy: -21307.489778 Gnorm: 0.001512 CPU: 7310.617
** Hessian calculated **
Cycle: 106 Energy: -21307.489919 Gnorm: 0.001523 CPU: 7478.695
Cycle: 107 Energy: -21307.490447 Gnorm: 0.002559 CPU: 7556.525
Cycle: 108 Energy: -21307.491509 Gnorm: 0.001904 CPU: 7583.818
Cycle: 109 Energy: -21307.492471 Gnorm: 0.002708 CPU: 7606.379
Cycle: 110 Energy: -21307.493600 Gnorm: 0.002416 CPU: 7628.902
Cycle: 111 Energy: -21307.494064 Gnorm: 0.002579 CPU: 7646.713
Cycle: 112 Energy: -21307.495252 Gnorm: 0.003510 CPU: 7669.299
Cycle: 113 Energy: -21307.496226 Gnorm: 0.002564 CPU: 7687.107
Cycle: 114 Energy: -21307.496862 Gnorm: 0.002717 CPU: 7704.885
Cycle: 115 Energy: -21307.497506 Gnorm: 0.002062 CPU: 7727.701
Cycle: 116 Energy: -21307.497973 Gnorm: 0.002502 CPU: 7745.465
** Hessian calculated **
Cycle: 117 Energy: -21307.498707 Gnorm: 0.001996 CPU: 7908.707
Cycle: 118 Energy: -21307.499884 Gnorm: 0.001774 CPU: 7940.740
Cycle: 119 Energy: -21307.501684 Gnorm: 0.001788 CPU: 7972.848
Cycle: 120 Energy: -21307.503887 Gnorm: 0.002340 CPU: 8000.133
** Hessian calculated **
Cycle: 121 Energy: -21307.504683 Gnorm: 0.002345 CPU: 8180.016
** Hessian calculated **
Cycle: 122 Energy: -21307.505521 Gnorm: 0.002407 CPU: 8352.869
** Hessian calculated **
Cycle: 123 Energy: -21307.506412 Gnorm: 0.002492 CPU: 8523.074
** Hessian calculated **
Cycle: 124 Energy: -21307.507365 Gnorm: 0.002590 CPU: 8691.369
** Hessian calculated **
Cycle: 125 Energy: -21307.508385 Gnorm: 0.002698 CPU: 8861.936
** Hessian calculated **
Cycle: 126 Energy: -21307.509484 Gnorm: 0.002815 CPU: 9031.561
** Hessian calculated **
Cycle: 127 Energy: -21307.510672 Gnorm: 0.002943 CPU: 9199.232
** Hessian calculated **
Cycle: 128 Energy: -21307.511960 Gnorm: 0.003081 CPU: 9366.715
** Hessian calculated **
Cycle: 129 Energy: -21307.513364 Gnorm: 0.003231 CPU: 9535.746
** Hessian calculated **
Cycle: 130 Energy: -21307.514899 Gnorm: 0.003396 CPU: 9703.418
** Hessian calculated **
Cycle: 131 Energy: -21307.516585 Gnorm: 0.003575 CPU: 9871.049
** Hessian calculated **
Cycle: 132 Energy: -21307.518442 Gnorm: 0.003771 CPU:10038.740
** Hessian calculated **
Cycle: 133 Energy: -21307.520496 Gnorm: 0.003984 CPU:10206.473
** Hessian calculated **
Cycle: 134 Energy: -21307.522777 Gnorm: 0.004217 CPU:10374.063
** Hessian calculated **
Cycle: 135 Energy: -21307.525315 Gnorm: 0.004469 CPU:10541.736
** Hessian calculated **
Cycle: 136 Energy: -21307.528146 Gnorm: 0.004742 CPU:10710.574
** Hessian calculated **
Cycle: 137 Energy: -21307.531308 Gnorm: 0.005035 CPU:10878.639
** Hessian calculated **
Cycle: 138 Energy: -21307.534843 Gnorm: 0.005345 CPU:11046.336
** Hessian calculated **
Cycle: 139 Energy: -21307.538788 Gnorm: 0.005669 CPU:11216.127
** Hessian calculated **
Cycle: 140 Energy: -21307.543177 Gnorm: 0.006002 CPU:11396.652
** Hessian calculated **
Cycle: 141 Energy: -21307.548034 Gnorm: 0.006334 CPU:11569.713
** Hessian calculated **
Cycle: 142 Energy: -21307.553368 Gnorm: 0.006658 CPU:11738.354
** Hessian calculated **
Cycle: 143 Energy: -21307.559168 Gnorm: 0.006960 CPU:11906.473
** Hessian calculated **
Cycle: 144 Energy: -21307.565403 Gnorm: 0.007232 CPU:12074.844
** Hessian calculated **
Cycle: 145 Energy: -21307.572020 Gnorm: 0.007465 CPU:12243.775
** Hessian calculated **
Cycle: 146 Energy: -21307.578949 Gnorm: 0.007653 CPU:12411.654
** Hessian calculated **
Cycle: 147 Energy: -21307.586106 Gnorm: 0.007795 CPU:12579.385
** Hessian calculated **
Cycle: 148 Energy: -21307.593408 Gnorm: 0.007893 CPU:12747.055
** Hessian calculated **
Cycle: 149 Energy: -21307.600772 Gnorm: 0.007952 CPU:12915.088
** Hessian calculated **
Cycle: 150 Energy: -21307.608122 Gnorm: 0.007976 CPU:13083.361
** Hessian calculated **
Cycle: 151 Energy: -21307.615395 Gnorm: 0.007971 CPU:13251.814
** Hessian calculated **
Cycle: 152 Energy: -21307.622532 Gnorm: 0.007943 CPU:13420.754
Cycle: 153 Energy: -21307.632027 Gnorm: 0.007443 CPU:13448.029
** Hessian calculated **
Cycle: 154 Energy: -21307.637530 Gnorm: 0.007547 CPU:13611.549
Cycle: 155 Energy: -21307.647017 Gnorm: 0.007529 CPU:13643.652
Cycle: 156 Energy: -21307.661364 Gnorm: 0.007675 CPU:13675.725
Cycle: 157 Energy: -21307.679311 Gnorm: 0.007533 CPU:13703.031
Cycle: 158 Energy: -21307.707196 Gnorm: 0.007343 CPU:13735.141
Cycle: 159 Energy: -21307.721500 Gnorm: 0.006686 CPU:13762.986
Cycle: 160 Energy: -21307.729730 Gnorm: 0.006437 CPU:13790.268
Cycle: 161 Energy: -21307.736901 Gnorm: 0.006022 CPU:13817.594
Cycle: 162 Energy: -21307.743544 Gnorm: 0.005782 CPU:13845.232
Cycle: 163 Energy: -21307.749526 Gnorm: 0.005401 CPU:13872.496
** Hessian calculated **
Cycle: 164 Energy: -21307.756411 Gnorm: 0.005355 CPU:14035.617
Cycle: 165 Energy: -21307.768940 Gnorm: 0.005237 CPU:14067.662
Cycle: 166 Energy: -21307.785544 Gnorm: 0.004932 CPU:14095.213
** Hessian calculated **
Cycle: 167 Energy: -21307.812362 Gnorm: 0.004320 CPU:14258.318
Cycle: 168 Energy: -21307.832455 Gnorm: 0.003767 CPU:14290.260
Cycle: 169 Energy: -21307.847820 Gnorm: 0.004654 CPU:14317.768
Cycle: 170 Energy: -21307.852311 Gnorm: 0.006523 CPU:14335.596
Cycle: 171 Energy: -21307.863279 Gnorm: 0.006472 CPU:14362.908
Cycle: 172 Energy: -21307.875157 Gnorm: 0.006059 CPU:14390.207
Cycle: 173 Energy: -21307.884430 Gnorm: 0.005798 CPU:14418.033
Cycle: 174 Energy: -21307.891671 Gnorm: 0.005680 CPU:14446.014
Cycle: 175 Energy: -21307.897243 Gnorm: 0.005403 CPU:14473.566
Cycle: 176 Energy: -21307.901338 Gnorm: 0.005364 CPU:14500.809
** Hessian calculated **
Cycle: 177 Energy: -21307.905672 Gnorm: 0.004660 CPU:14663.713
Cycle: 178 Energy: -21307.911863 Gnorm: 0.003947 CPU:14695.811
Cycle: 179 Energy: -21307.918004 Gnorm: 0.003867 CPU:14723.166
Cycle: 180 Energy: -21307.925280 Gnorm: 0.003168 CPU:14750.436
Cycle: 181 Energy: -21307.931116 Gnorm: 0.003158 CPU:14777.877
Cycle: 182 Energy: -21307.935372 Gnorm: 0.002803 CPU:14805.176
Cycle: 183 Energy: -21307.938619 Gnorm: 0.002618 CPU:14832.764
Cycle: 184 Energy: -21307.941376 Gnorm: 0.002528 CPU:14859.984
Cycle: 185 Energy: -21307.943846 Gnorm: 0.002329 CPU:14887.699
Cycle: 186 Energy: -21307.946084 Gnorm: 0.002298 CPU:14915.088
** Hessian calculated **
Cycle: 187 Energy: -21307.951418 Gnorm: 0.002263 CPU:15078.316
Cycle: 188 Energy: -21307.960284 Gnorm: 0.002215 CPU:15110.328
Cycle: 189 Energy: -21307.971644 Gnorm: 0.002140 CPU:15137.617
Cycle: 190 Energy: -21307.981446 Gnorm: 0.001880 CPU:15165.123
Cycle: 191 Energy: -21307.986305 Gnorm: 0.001577 CPU:15192.570
Cycle: 192 Energy: -21307.989349 Gnorm: 0.001397 CPU:15220.176
Cycle: 193 Energy: -21307.991606 Gnorm: 0.001188 CPU:15247.496
Cycle: 194 Energy: -21307.993280 Gnorm: 0.001070 CPU:15274.758
Cycle: 195 Energy: -21307.994574 Gnorm: 0.000884 CPU:15302.172
Cycle: 196 Energy: -21307.995552 Gnorm: 0.000806 CPU:15329.457
** Hessian calculated **
Cycle: 197 Energy: -21307.996218 Gnorm: 0.000705 CPU:15497.484
Cycle: 198 Energy: -21307.996727 Gnorm: 0.000618 CPU:15524.889
Cycle: 199 Energy: -21307.997114 Gnorm: 0.000541 CPU:15552.240
Cycle: 200 Energy: -21307.997409 Gnorm: 0.000473 CPU:15579.574
Cycle: 201 Energy: -21307.997634 Gnorm: 0.000414 CPU:15606.920
Cycle: 202 Energy: -21307.997803 Gnorm: 0.000363 CPU:15634.283
Cycle: 203 Energy: -21307.997935 Gnorm: 0.000317 CPU:15661.660
Cycle: 204 Energy: -21307.998035 Gnorm: 0.000278 CPU:15689.051
Cycle: 205 Energy: -21307.998111 Gnorm: 0.000243 CPU:15716.525
Cycle: 206 Energy: -21307.998169 Gnorm: 0.000213 CPU:15743.959
** Hessian calculated **
Cycle: 207 Energy: -21307.998214 Gnorm: 0.000186 CPU:15916.238
Cycle: 208 Energy: -21307.998249 Gnorm: 0.000163 CPU:15943.580
Cycle: 209 Energy: -21307.998275 Gnorm: 0.000143 CPU:15971.010
Cycle: 210 Energy: -21307.998294 Gnorm: 0.000125 CPU:15998.428
Cycle: 211 Energy: -21307.998309 Gnorm: 0.000109 CPU:16025.906
Cycle: 212 Energy: -21307.998320 Gnorm: 0.000096 CPU:16053.188
Cycle: 213 Energy: -21307.998325 Gnorm: 0.000088 CPU:16071.004
**** Optimisation achieved ****
Final energy = -21307.99832512
Final Gnorm = 0.00008837
Components of energy :
--------------------------------------------------------------------------------
Interatomic potentials = 5355.46094436 eV
Three-body potentials = 2.71362277 eV
Monopole - monopole (real) = -15846.56460801 eV
Monopole - monopole (recip)= -10819.60828424 eV
Monopole - monopole (total)= -26666.17289226 eV
--------------------------------------------------------------------------------
Total lattice energy = -21307.99832512 eV
--------------------------------------------------------------------------------
Total lattice energy = -2055896.1158 kJ/(mole unit cells)
--------------------------------------------------------------------------------
Final asymmetric unit coordinates :
--------------------------------------------------------------------------------
No. Atomic x y z Radius
Label (Frac) (Frac) (Frac) (Angs)
--------------------------------------------------------------------------------
1 Si1 c 0.047700 0.371500 0.285000 0.000000
2 Si1 c 0.047989 0.372556 0.466247 0.000000
3 Si1 c 0.050231 0.871196 0.784347 0.000000
4 Si1 c 0.049764 0.870689 0.966207 0.000000
5 Si1 c 0.196566 0.371529 0.966036 0.000000
6 Si1 c 0.195533 0.370853 0.784165 0.000000
7 Si1 c 0.196093 0.871317 0.465897 0.000000
8 Si1 c 0.195830 0.872356 0.284166 0.000000
9 Si1 c 0.300180 0.123567 0.216979 0.000000
10 Si1 c 0.299127 0.122632 0.035200 0.000000
11 Si1 c 0.299522 0.620229 0.715713 0.000000
12 Si1 c 0.300299 0.619904 0.533520 0.000000
13 Si1 c 0.446406 0.120022 0.535677 0.000000
14 Si1 c 0.445710 0.119577 0.717040 0.000000
15 Si1 c 0.445861 0.623459 0.033989 0.000000
16 Si1 c 0.447300 0.622799 0.215348 0.000000
17 Si1 c 0.549556 0.371206 0.784624 0.000000
18 Si1 c 0.550374 0.372025 0.966357 0.000000
19 Si1 c 0.549238 0.871733 0.285226 0.000000
20 Si1 c 0.550495 0.870808 0.467046 0.000000
21 Si1 c 0.695640 0.372136 0.466513 0.000000
22 Si1 c 0.696112 0.370687 0.284791 0.000000
23 Si1 c 0.698119 0.871549 0.965985 0.000000
24 Si1 c 0.698446 0.871779 0.784993 0.000000
25 Si1 c 0.799836 0.122227 0.714879 0.000000
26 Si1 c 0.799984 0.121937 0.533197 0.000000
27 Si1 c 0.799952 0.620999 0.217587 0.000000
28 Si1 c 0.799311 0.620892 0.036257 0.000000
29 Si1 c 0.946011 0.120896 0.033057 0.000000
30 Si1 c 0.946520 0.120960 0.214859 0.000000
31 Si1 c 0.946577 0.622220 0.535974 0.000000
32 Si1 c 0.945841 0.621734 0.718241 0.000000
33 Si2 c 0.034609 0.301072 0.122338 0.000000
34 Si2 c 0.033765 0.441852 0.628706 0.000000
35 Si2 c 0.034634 0.799627 0.623483 0.000000
36 Si2 c 0.033757 0.941721 0.127245 0.000000
37 Si2 c 0.212345 0.302919 0.128194 0.000000
38 Si2 c 0.211571 0.440454 0.622574 0.000000
39 Si2 c 0.212339 0.798731 0.627285 0.000000
40 Si2 c 0.211887 0.942742 0.122256 0.000000
41 Si2 c 0.283684 0.051837 0.378416 0.000000
42 Si2 c 0.283394 0.191642 0.873169 0.000000
43 Si2 c 0.283941 0.550770 0.877625 0.000000
44 Si2 c 0.284824 0.691484 0.371551 0.000000
45 Si2 c 0.461882 0.050988 0.373825 0.000000
46 Si2 c 0.461383 0.191598 0.878166 0.000000
47 Si2 c 0.462152 0.551702 0.872715 0.000000
48 Si2 c 0.462838 0.691774 0.377614 0.000000
49 Si2 c 0.533256 0.300038 0.623196 0.000000
50 Si2 c 0.534225 0.442524 0.128483 0.000000
51 Si2 c 0.533695 0.803195 0.122683 0.000000
52 Si2 c 0.534093 0.940294 0.628767 0.000000
53 Si2 c 0.711671 0.301408 0.627417 0.000000
54 Si2 c 0.712229 0.441494 0.123493 0.000000
55 Si2 c 0.711346 0.801601 0.128740 0.000000
56 Si2 c 0.711995 0.941884 0.622589 0.000000
57 Si2 c 0.784446 0.051414 0.876041 0.000000
58 Si2 c 0.783850 0.191404 0.371606 0.000000
59 Si2 c 0.784030 0.551438 0.379464 0.000000
60 Si2 c 0.784101 0.691762 0.874822 0.000000
61 Si2 c 0.962168 0.050916 0.871161 0.000000
62 Si2 c 0.961734 0.192147 0.376423 0.000000
63 Si2 c 0.961540 0.551737 0.374301 0.000000
64 Si2 c 0.961719 0.691387 0.880044 0.000000
65 Si3 c 0.120450 0.032147 0.309479 0.000000
66 Si3 c 0.120105 0.211635 0.941148 0.000000
67 Si3 c 0.120278 0.530563 0.810234 0.000000
68 Si3 c 0.121394 0.711223 0.439948 0.000000
69 Si3 c 0.125154 0.030743 0.940188 0.000000
70 Si3 c 0.125778 0.213455 0.309381 0.000000
71 Si3 c 0.125936 0.530612 0.440998 0.000000
72 Si3 c 0.125210 0.711219 0.810979 0.000000
73 Si3 c 0.370007 0.279393 0.691679 0.000000
74 Si3 c 0.371163 0.463209 0.059501 0.000000
75 Si3 c 0.370487 0.782669 0.191030 0.000000
76 Si3 c 0.370464 0.959947 0.559720 0.000000
77 Si3 c 0.375800 0.282245 0.059630 0.000000
78 Si3 c 0.374772 0.460457 0.690960 0.000000
79 Si3 c 0.375853 0.779368 0.558900 0.000000
80 Si3 c 0.374999 0.963559 0.191394 0.000000
81 Si3 c 0.620182 0.030086 0.809499 0.000000
82 Si3 c 0.620540 0.211803 0.440850 0.000000
83 Si3 c 0.621034 0.530946 0.310430 0.000000
84 Si3 c 0.620098 0.713332 0.941713 0.000000
85 Si3 c 0.625474 0.030699 0.441236 0.000000
86 Si3 c 0.624717 0.211014 0.809511 0.000000
87 Si3 c 0.625488 0.531953 0.941429 0.000000
88 Si3 c 0.626013 0.711891 0.309594 0.000000
89 Si3 c 0.870388 0.280247 0.188727 0.000000
90 Si3 c 0.870023 0.462955 0.562139 0.000000
91 Si3 c 0.870392 0.781072 0.692323 0.000000
92 Si3 c 0.869729 0.961942 0.058854 0.000000
93 Si3 c 0.875724 0.281612 0.558870 0.000000
94 Si3 c 0.876081 0.461575 0.191922 0.000000
95 Si3 c 0.875300 0.780695 0.062460 0.000000
96 Si3 c 0.876242 0.962297 0.688280 0.000000
97 Al1 c 0.050825 0.283982 0.375799 0.000000
98 Al1 c 0.050728 0.460196 0.375082 0.000000
99 Al1 c 0.052109 0.782725 0.876837 0.000000
100 Al1 c 0.052542 0.959391 0.873670 0.000000
101 Al1 c 0.193254 0.282693 0.874450 0.000000
102 Al1 c 0.194330 0.459402 0.876092 0.000000
103 Al1 c 0.194390 0.783199 0.373677 0.000000
104 Al1 c 0.193035 0.960680 0.376594 0.000000
105 Al1 c 0.301813 0.034748 0.124842 0.000000
106 Al1 c 0.302479 0.211750 0.126795 0.000000
107 Al1 c 0.301545 0.531314 0.624056 0.000000
108 Al1 c 0.302399 0.707718 0.625188 0.000000
109 Al1 c 0.443487 0.030902 0.627017 0.000000
110 Al1 c 0.444083 0.208020 0.625605 0.000000
111 Al1 c 0.444343 0.534592 0.125945 0.000000
112 Al1 c 0.443694 0.711901 0.124009 0.000000
113 Al1 c 0.551682 0.282697 0.876414 0.000000
114 Al1 c 0.552871 0.460476 0.874400 0.000000
115 Al1 c 0.552960 0.782859 0.376594 0.000000
116 Al1 c 0.551853 0.959668 0.375276 0.000000
117 Al1 c 0.693565 0.282915 0.374361 0.000000
118 Al1 c 0.693806 0.459888 0.376924 0.000000
119 Al1 c 0.695118 0.783602 0.875443 0.000000
120 Al1 c 0.695327 0.959777 0.875535 0.000000
121 Al1 c 0.802607 0.033275 0.622883 0.000000
122 Al1 c 0.802153 0.210444 0.625170 0.000000
123 Al1 c 0.802410 0.532552 0.125680 0.000000
124 Al1 c 0.801785 0.709820 0.128134 0.000000
125 Al1 c 0.943483 0.032779 0.125098 0.000000
126 Al1 c 0.944119 0.209555 0.122845 0.000000
127 Al1 c 0.943612 0.533461 0.628032 0.000000
128 Al1 c 0.944101 0.709618 0.626114 0.000000
129 Al2 c 0.121356 0.300538 0.214796 0.000000
130 Al2 c 0.120978 0.444424 0.536262 0.000000
131 Al2 c 0.121066 0.797138 0.714898 0.000000
132 Al2 c 0.121128 0.943497 0.035209 0.000000
133 Al2 c 0.125087 0.298431 0.035826 0.000000
134 Al2 c 0.124600 0.444504 0.714839 0.000000
135 Al2 c 0.125631 0.797252 0.535791 0.000000
136 Al2 c 0.124305 0.944973 0.214277 0.000000
137 Al2 c 0.370997 0.050553 0.286698 0.000000
138 Al2 c 0.370842 0.195388 0.964974 0.000000
139 Al2 c 0.371031 0.547486 0.785718 0.000000
140 Al2 c 0.371982 0.692357 0.464220 0.000000
141 Al2 c 0.374561 0.047486 0.465578 0.000000
142 Al2 c 0.374283 0.192566 0.786377 0.000000
143 Al2 c 0.374894 0.550392 0.964514 0.000000
144 Al2 c 0.375661 0.695922 0.285501 0.000000
145 Al2 c 0.620722 0.297993 0.714764 0.000000
146 Al2 c 0.621726 0.444633 0.036376 0.000000
147 Al2 c 0.620877 0.798684 0.215126 0.000000
148 Al2 c 0.621220 0.944639 0.536630 0.000000
149 Al2 c 0.624259 0.299564 0.535692 0.000000
150 Al2 c 0.624915 0.443391 0.215576 0.000000
151 Al2 c 0.624544 0.800698 0.036147 0.000000
152 Al2 c 0.624892 0.942852 0.715089 0.000000
153 Al2 c 0.871624 0.049990 0.783777 0.000000
154 Al2 c 0.871537 0.194829 0.463499 0.000000
155 Al2 c 0.871624 0.548354 0.287288 0.000000
156 Al2 c 0.870896 0.693192 0.967105 0.000000
157 Al2 c 0.874429 0.048207 0.963160 0.000000
158 Al2 c 0.874643 0.192989 0.284334 0.000000
159 Al2 c 0.874615 0.550254 0.466672 0.000000
160 Al2 c 0.874375 0.694898 0.787886 0.000000
161 Al3 c 0.035364 0.121697 0.308148 0.000000
162 Al3 c 0.034519 0.121765 0.939109 0.000000
163 Al3 c 0.034002 0.620080 0.813196 0.000000
164 Al3 c 0.035300 0.622232 0.442018 0.000000
165 Al3 c 0.210417 0.121109 0.941922 0.000000
166 Al3 c 0.211231 0.123464 0.310881 0.000000
167 Al3 c 0.212451 0.619587 0.437788 0.000000
168 Al3 c 0.210988 0.621426 0.809451 0.000000
169 Al3 c 0.284115 0.369726 0.690259 0.000000
170 Al3 c 0.285514 0.372977 0.059166 0.000000
171 Al3 c 0.284576 0.872288 0.190146 0.000000
172 Al3 c 0.284929 0.870448 0.559265 0.000000
173 Al3 c 0.461662 0.371935 0.060456 0.000000
174 Al3 c 0.460319 0.370631 0.691669 0.000000
175 Al3 c 0.461242 0.869626 0.560074 0.000000
176 Al3 c 0.460666 0.873412 0.191771 0.000000
177 Al3 c 0.534211 0.119952 0.810877 0.000000
178 Al3 c 0.534872 0.121519 0.441960 0.000000
179 Al3 c 0.535828 0.621294 0.308641 0.000000
180 Al3 c 0.534730 0.623337 0.940071 0.000000
181 Al3 c 0.711216 0.120745 0.439483 0.000000
182 Al3 c 0.710558 0.121711 0.808163 0.000000
183 Al3 c 0.710544 0.621425 0.942904 0.000000
184 Al3 c 0.711568 0.621986 0.311579 0.000000
185 Al3 c 0.785085 0.370398 0.191173 0.000000
186 Al3 c 0.784650 0.372679 0.560011 0.000000
187 Al3 c 0.785302 0.870849 0.689652 0.000000
188 Al3 c 0.784554 0.872429 0.061489 0.000000
189 Al3 c 0.960877 0.371335 0.561458 0.000000
190 Al3 c 0.961162 0.371908 0.189697 0.000000
191 Al3 c 0.960708 0.870666 0.059751 0.000000
192 Al3 c 0.961723 0.871856 0.690847 0.000000
193 O2 c 0.110061 0.254492 0.356292 0.000000
194 O2 c 0.109812 0.490137 0.393553 0.000000
195 O2 c 0.111051 0.751644 0.858683 0.000000
196 O2 c 0.111039 0.991174 0.891756 0.000000
197 O2 c 0.135324 0.250745 0.892374 0.000000
198 O2 c 0.135651 0.490552 0.858098 0.000000
199 O2 c 0.135956 0.751548 0.392236 0.000000
200 O2 c 0.135028 0.992300 0.357944 0.000000
201 O2 c 0.360364 0.003565 0.143495 0.000000
202 O2 c 0.360671 0.243130 0.108604 0.000000
203 O2 c 0.360211 0.500151 0.642272 0.000000
204 O2 c 0.361044 0.738106 0.605658 0.000000
205 O2 c 0.385855 0.998605 0.608914 0.000000
206 O2 c 0.385069 0.238384 0.644648 0.000000
207 O2 c 0.385814 0.503348 0.107388 0.000000
208 O2 c 0.385510 0.743327 0.142182 0.000000
209 O2 c 0.609863 0.250512 0.858245 0.000000
210 O2 c 0.610791 0.492352 0.892844 0.000000
211 O2 c 0.610903 0.751151 0.358375 0.000000
212 O2 c 0.610787 0.990417 0.393183 0.000000
213 O2 c 0.634951 0.251277 0.392437 0.000000
214 O2 c 0.635201 0.491517 0.358854 0.000000
215 O2 c 0.635693 0.754562 0.894938 0.000000
216 O2 c 0.635856 0.988911 0.856300 0.000000
217 O2 c 0.861523 0.001543 0.639908 0.000000
218 O2 c 0.860625 0.241138 0.606541 0.000000
219 O2 c 0.860936 0.501994 0.144262 0.000000
220 O2 c 0.860679 0.741307 0.110759 0.000000
221 O2 c 0.884851 0.002443 0.106477 0.000000
222 O2 c 0.885124 0.240867 0.140385 0.000000
223 O2 c 0.884429 0.502622 0.610374 0.000000
224 O2 c 0.885521 0.740018 0.645171 0.000000
225 O2 c 0.100001 0.354619 0.251856 0.000000
226 O2 c 0.100183 0.389489 0.499206 0.000000
227 O2 c 0.101543 0.853995 0.749154 0.000000
228 O2 c 0.101494 0.886724 0.001195 0.000000
229 O2 c 0.144911 0.354873 0.000825 0.000000
230 O2 c 0.144243 0.387644 0.749688 0.000000
231 O2 c 0.144571 0.853651 0.500385 0.000000
232 O2 c 0.144211 0.888834 0.249966 0.000000
233 O2 c 0.351175 0.106931 0.251970 0.000000
234 O2 c 0.350712 0.139402 0.000565 0.000000
235 O2 c 0.351264 0.603940 0.750473 0.000000
236 O2 c 0.352583 0.637037 0.500678 0.000000
237 O2 c 0.394464 0.103512 0.501334 0.000000
238 O2 c 0.394120 0.136470 0.751156 0.000000
239 O2 c 0.394685 0.606814 0.999303 0.000000
240 O2 c 0.395880 0.639858 0.250130 0.000000
241 O2 c 0.601474 0.354640 0.750145 0.000000
242 O2 c 0.601894 0.388398 0.000801 0.000000
243 O2 c 0.600913 0.854906 0.250522 0.000000
244 O2 c 0.601051 0.887447 0.502740 0.000000
245 O2 c 0.643577 0.356026 0.500992 0.000000
246 O2 c 0.644464 0.386784 0.249769 0.000000
247 O2 c 0.645613 0.854652 0.998743 0.000000
248 O2 c 0.646060 0.888623 0.752048 0.000000
249 O2 c 0.851765 0.106487 0.749659 0.000000
250 O2 c 0.851781 0.138874 0.499417 0.000000
251 O2 c 0.851780 0.604129 0.251197 0.000000
252 O2 c 0.851132 0.636872 0.001444 0.000000
253 O2 c 0.894338 0.104011 0.999205 0.000000
254 O2 c 0.894688 0.136835 0.249745 0.000000
255 O2 c 0.894841 0.606463 0.501034 0.000000
256 O2 c 0.894056 0.639106 0.751673 0.000000
257 O2 c 0.005136 0.355242 0.139395 0.000000
258 O2 c 0.004162 0.387462 0.612378 0.000000
259 O2 c 0.005757 0.853977 0.640559 0.000000
260 O2 c 0.004248 0.887827 0.110491 0.000000
261 O2 c 0.242986 0.356007 0.111168 0.000000
262 O2 c 0.240802 0.385906 0.639204 0.000000
263 O2 c 0.241489 0.852857 0.610240 0.000000
264 O2 c 0.241593 0.888617 0.138886 0.000000
265 O2 c 0.254594 0.106157 0.361649 0.000000
266 O2 c 0.252975 0.138415 0.890264 0.000000
267 O2 c 0.254437 0.604812 0.860453 0.000000
268 O2 c 0.255400 0.636730 0.386896 0.000000
269 O2 c 0.491120 0.105188 0.390953 0.000000
270 O2 c 0.490611 0.137048 0.861463 0.000000
271 O2 c 0.491280 0.606075 0.889377 0.000000
272 O2 c 0.493059 0.638580 0.360155 0.000000
273 O2 c 0.503171 0.353816 0.640028 0.000000
274 O2 c 0.504535 0.388419 0.111799 0.000000
275 O2 c 0.503298 0.856437 0.139848 0.000000
276 O2 c 0.503973 0.886890 0.611334 0.000000
277 O2 c 0.741565 0.355243 0.611143 0.000000
278 O2 c 0.741782 0.387634 0.140280 0.000000
279 O2 c 0.740685 0.855869 0.111889 0.000000
280 O2 c 0.741297 0.887527 0.639418 0.000000
281 O2 c 0.754658 0.104844 0.858575 0.000000
282 O2 c 0.754464 0.137080 0.388212 0.000000
283 O2 c 0.754730 0.605816 0.362820 0.000000
284 O2 c 0.754585 0.638229 0.892388 0.000000
285 O2 c 0.991448 0.105250 0.887866 0.000000
286 O2 c 0.991468 0.138698 0.358729 0.000000
287 O2 c 0.991160 0.605324 0.391784 0.000000
288 O2 c 0.990506 0.636458 0.864050 0.000000
289 O2 c 0.002719 0.003518 0.858284 0.000000
290 O2 c 0.001356 0.239821 0.390831 0.000000
291 O2 c 0.001071 0.504007 0.359895 0.000000
292 O2 c 0.002790 0.738269 0.892418 0.000000
293 O2 c 0.243813 0.003810 0.391421 0.000000
294 O2 c 0.244879 0.240508 0.857904 0.000000
295 O2 c 0.243685 0.503657 0.891899 0.000000
296 O2 c 0.244225 0.738941 0.359059 0.000000
297 O2 c 0.250841 0.253914 0.143317 0.000000
298 O2 c 0.252274 0.487199 0.608037 0.000000
299 O2 c 0.252684 0.751525 0.641193 0.000000
300 O2 c 0.252222 0.990410 0.109757 0.000000
301 O2 c 0.493151 0.252445 0.609662 0.000000
302 O2 c 0.493924 0.490292 0.141050 0.000000
303 O2 c 0.495160 0.754248 0.107553 0.000000
304 O2 c 0.495102 0.988831 0.643919 0.000000
305 O2 c 0.502349 0.003879 0.359762 0.000000
306 O2 c 0.501873 0.238726 0.891815 0.000000
307 O2 c 0.502021 0.503676 0.859761 0.000000
308 O2 c 0.501415 0.740576 0.393075 0.000000
309 O2 c 0.744746 0.003830 0.890556 0.000000
310 O2 c 0.743324 0.238745 0.358962 0.000000
311 O2 c 0.743463 0.504165 0.392161 0.000000
312 O2 c 0.744349 0.739294 0.860350 0.000000
313 O2 c 0.751270 0.253122 0.640199 0.000000
314 O2 c 0.751850 0.489621 0.110657 0.000000
315 O2 c 0.751871 0.754245 0.141928 0.000000
316 O2 c 0.752605 0.989022 0.609284 0.000000
317 O2 c 0.994051 0.253807 0.108981 0.000000
318 O2 c 0.993014 0.488951 0.642441 0.000000
319 O2 c 0.994012 0.752761 0.609672 0.000000
320 O2 c 0.994018 0.989761 0.140116 0.000000
321 O2 c 0.110225 0.996631 0.256580 0.000000
322 O2 c 0.109035 0.247387 0.993663 0.000000
323 O2 c 0.108805 0.495588 0.757311 0.000000
324 O2 c 0.111564 0.744530 0.494545 0.000000
325 O2 c 0.134849 0.996287 0.994108 0.000000
326 O2 c 0.137768 0.247029 0.254931 0.000000
327 O2 c 0.137128 0.496205 0.494391 0.000000
328 O2 c 0.134959 0.744476 0.756248 0.000000
329 O2 c 0.357849 0.245483 0.745851 0.000000
330 O2 c 0.360970 0.497561 0.005618 0.000000
331 O2 c 0.359513 0.746941 0.243448 0.000000
332 O2 c 0.358841 0.996349 0.507846 0.000000
333 O2 c 0.387109 0.246224 0.007381 0.000000
334 O2 c 0.386400 0.496399 0.743298 0.000000
335 O2 c 0.387452 0.746188 0.504099 0.000000
336 O2 c 0.384949 0.997758 0.245459 0.000000
337 O2 c 0.608205 0.996332 0.755122 0.000000
338 O2 c 0.610622 0.246408 0.494734 0.000000
339 O2 c 0.611304 0.496470 0.256496 0.000000
340 O2 c 0.608257 0.746930 0.996246 0.000000
341 O2 c 0.636607 0.995436 0.494089 0.000000
342 O2 c 0.635851 0.246763 0.757077 0.000000
343 O2 c 0.635636 0.496449 0.994293 0.000000
344 O2 c 0.637004 0.747572 0.257086 0.000000
345 O2 c 0.860541 0.245591 0.242705 0.000000
346 O2 c 0.860479 0.497558 0.508098 0.000000
347 O2 c 0.859408 0.747025 0.746197 0.000000
348 O2 c 0.859081 0.996470 0.005254 0.000000
349 O2 c 0.886448 0.246761 0.505423 0.000000
350 O2 c 0.886833 0.496391 0.245363 0.000000
351 O2 c 0.884819 0.745986 0.008474 0.000000
352 O2 c 0.885872 0.997297 0.742129 0.000000
353 O2 c 0.996614 0.108970 0.252173 0.000000
354 O2 c 0.996416 0.133298 0.996022 0.000000
355 O2 c 0.995920 0.608871 0.755897 0.000000
356 O2 c 0.996832 0.634701 0.498594 0.000000
357 O2 c 0.249765 0.108836 0.997513 0.000000
358 O2 c 0.249000 0.136644 0.253539 0.000000
359 O2 c 0.250574 0.607626 0.494980 0.000000
360 O2 c 0.250152 0.634469 0.753554 0.000000
361 O2 c 0.246104 0.356288 0.747388 0.000000
362 O2 c 0.245759 0.385393 0.003993 0.000000
363 O2 c 0.246573 0.860505 0.247200 0.000000
364 O2 c 0.245536 0.883967 0.503892 0.000000
365 O2 c 0.499716 0.359944 0.003454 0.000000
366 O2 c 0.500130 0.384297 0.746759 0.000000
367 O2 c 0.499613 0.856139 0.503339 0.000000
368 O2 c 0.500107 0.885596 0.247242 0.000000
369 O2 c 0.496175 0.105547 0.754044 0.000000
370 O2 c 0.495720 0.133842 0.497876 0.000000
371 O2 c 0.496692 0.608948 0.252941 0.000000
372 O2 c 0.496945 0.636572 0.997388 0.000000
373 O2 c 0.749633 0.109269 0.496203 0.000000
374 O2 c 0.749590 0.134141 0.752177 0.000000
375 O2 c 0.749198 0.608939 0.998972 0.000000
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736 O2 s 0.897965 0.640528 0.750462 0.000000
737 O2 s 0.005526 0.350988 0.140753 0.000000
738 O2 s 0.004576 0.391711 0.610883 0.000000
739 O2 s 0.006196 0.849688 0.641808 0.000000
740 O2 s 0.004795 0.892176 0.109180 0.000000
741 O2 s 0.242207 0.351674 0.109871 0.000000
742 O2 s 0.240398 0.390158 0.640648 0.000000
743 O2 s 0.240955 0.848553 0.608974 0.000000
744 O2 s 0.241093 0.892890 0.140322 0.000000
745 O2 s 0.255038 0.101852 0.360294 0.000000
746 O2 s 0.253697 0.142710 0.891577 0.000000
747 O2 s 0.254960 0.600553 0.859136 0.000000
748 O2 s 0.255803 0.640957 0.388497 0.000000
749 O2 s 0.490613 0.100889 0.392242 0.000000
750 O2 s 0.490235 0.141257 0.860051 0.000000
751 O2 s 0.490851 0.601785 0.890748 0.000000
752 O2 s 0.492351 0.642909 0.358895 0.000000
753 O2 s 0.503804 0.349536 0.641385 0.000000
754 O2 s 0.505048 0.392687 0.110369 0.000000
755 O2 s 0.504044 0.852094 0.141134 0.000000
756 O2 s 0.504581 0.891157 0.610018 0.000000
757 O2 s 0.740967 0.350912 0.609764 0.000000
758 O2 s 0.741220 0.391977 0.141599 0.000000
759 O2 s 0.740302 0.851606 0.110503 0.000000
760 O2 s 0.740912 0.891768 0.640786 0.000000
761 O2 s 0.755234 0.100475 0.857379 0.000000
762 O2 s 0.754939 0.141372 0.389625 0.000000
763 O2 s 0.755193 0.601524 0.361399 0.000000
764 O2 s 0.755135 0.642610 0.893587 0.000000
765 O2 s 0.990975 0.100962 0.889273 0.000000
766 O2 s 0.990904 0.143046 0.357529 0.000000
767 O2 s 0.990641 0.600987 0.393005 0.000000
768 O2 s 0.990150 0.640765 0.862547 0.000000
769 O2 s 0.001692 0.005581 0.860246 0.000000
770 O2 s 0.000461 0.237820 0.388710 0.000000
771 O2 s 0.000186 0.506046 0.362044 0.000000
772 O2 s 0.001669 0.736261 0.890471 0.000000
773 O2 s 0.244705 0.005901 0.389463 0.000000
774 O2 s 0.245631 0.238351 0.860059 0.000000
775 O2 s 0.244697 0.505678 0.889783 0.000000
776 O2 s 0.245211 0.736922 0.360949 0.000000
777 O2 s 0.250104 0.256043 0.141182 0.000000
778 O2 s 0.251272 0.485268 0.610185 0.000000
779 O2 s 0.251691 0.753544 0.639081 0.000000
780 O2 s 0.251235 0.988365 0.111673 0.000000
781 O2 s 0.494104 0.254439 0.611713 0.000000
782 O2 s 0.494888 0.488255 0.139126 0.000000
783 O2 s 0.495915 0.756368 0.109683 0.000000
784 O2 s 0.495921 0.986680 0.641758 0.000000
785 O2 s 0.501339 0.005883 0.361842 0.000000
786 O2 s 0.500871 0.236693 0.889786 0.000000
787 O2 s 0.501100 0.505798 0.861705 0.000000
788 O2 s 0.500650 0.738451 0.390916 0.000000
789 O2 s 0.745623 0.005805 0.888413 0.000000
790 O2 s 0.744364 0.236671 0.360917 0.000000
791 O2 s 0.744517 0.506231 0.390208 0.000000
792 O2 s 0.745254 0.737334 0.862497 0.000000
793 O2 s 0.750460 0.255232 0.638226 0.000000
794 O2 s 0.750993 0.487510 0.112651 0.000000
795 O2 s 0.750904 0.756237 0.140016 0.000000
796 O2 s 0.751614 0.987015 0.611210 0.000000
797 O2 s 0.995008 0.255791 0.110916 0.000000
798 O2 s 0.993983 0.487041 0.640442 0.000000
799 O2 s 0.995020 0.754788 0.611831 0.000000
800 O2 s 0.994903 0.987646 0.138120 0.000000
801 O2 s 0.111893 0.996718 0.258973 0.000000
802 O2 s 0.110873 0.247238 0.991286 0.000000
803 O2 s 0.110654 0.495697 0.759735 0.000000
804 O2 s 0.113200 0.744621 0.492003 0.000000
805 O2 s 0.133239 0.996285 0.991707 0.000000
806 O2 s 0.135936 0.247034 0.257355 0.000000
807 O2 s 0.135287 0.496285 0.491847 0.000000
808 O2 s 0.133356 0.744579 0.758729 0.000000
809 O2 s 0.359698 0.245490 0.743508 0.000000
810 O2 s 0.362634 0.497559 0.008044 0.000000
811 O2 s 0.361359 0.747099 0.241053 0.000000
812 O2 s 0.360694 0.996131 0.510169 0.000000
813 O2 s 0.385239 0.246428 0.009740 0.000000
814 O2 s 0.384569 0.496272 0.740995 0.000000
815 O2 s 0.385695 0.746098 0.506554 0.000000
816 O2 s 0.383301 0.997763 0.243024 0.000000
817 O2 s 0.610057 0.996312 0.757533 0.000000
818 O2 s 0.612233 0.246379 0.492305 0.000000
819 O2 s 0.612910 0.496469 0.258920 0.000000
820 O2 s 0.610072 0.746951 0.993799 0.000000
821 O2 s 0.634800 0.995505 0.491760 0.000000
822 O2 s 0.634064 0.246615 0.759453 0.000000
823 O2 s 0.633985 0.496532 0.991886 0.000000
824 O2 s 0.635165 0.747438 0.259475 0.000000
825 O2 s 0.862185 0.245711 0.240404 0.000000
826 O2 s 0.862104 0.497470 0.510418 0.000000
827 O2 s 0.861151 0.746968 0.743691 0.000000
828 O2 s 0.860819 0.996447 0.007720 0.000000
829 O2 s 0.884723 0.246781 0.507869 0.000000
830 O2 s 0.885090 0.496364 0.242908 0.000000
831 O2 s 0.883199 0.746090 0.010806 0.000000
832 O2 s 0.884246 0.997143 0.739841 0.000000
833 O2 s 0.993720 0.110729 0.251620 0.000000
834 O2 s 0.993568 0.131534 0.996587 0.000000
835 O2 s 0.993224 0.610634 0.755235 0.000000
836 O2 s 0.993965 0.632948 0.499109 0.000000
837 O2 s 0.252545 0.110713 0.998111 0.000000
838 O2 s 0.251768 0.134867 0.253013 0.000000
839 O2 s 0.253175 0.609352 0.495716 0.000000
840 O2 s 0.252929 0.632545 0.752939 0.000000
841 O2 s 0.243394 0.358190 0.747967 0.000000
842 O2 s 0.243053 0.383498 0.003382 0.000000
843 O2 s 0.243714 0.862210 0.247748 0.000000
844 O2 s 0.242738 0.882121 0.503228 0.000000
845 O2 s 0.502532 0.361671 0.002916 0.000000
846 O2 s 0.502907 0.382431 0.747436 0.000000
847 O2 s 0.502305 0.858067 0.502832 0.000000
848 O2 s 0.502840 0.883705 0.247853 0.000000
849 O2 s 0.493477 0.107439 0.753419 0.000000
850 O2 s 0.492913 0.131954 0.498494 0.000000
851 O2 s 0.493894 0.610845 0.252361 0.000000
852 O2 s 0.494180 0.634791 0.997923 0.000000
853 O2 s 0.752458 0.111034 0.496782 0.000000
854 O2 s 0.752486 0.132410 0.751616 0.000000
855 O2 s 0.752103 0.610692 0.999517 0.000000
856 O2 s 0.752482 0.631708 0.254129 0.000000
857 O2 s 0.743469 0.359803 0.247751 0.000000
858 O2 s 0.742721 0.382992 0.503692 0.000000
859 O2 s 0.745319 0.860796 0.747800 0.000000
860 O2 s 0.744859 0.882366 0.003230 0.000000
861 O2 s 0.000882 0.361557 0.503225 0.000000
862 O2 s 0.000736 0.382151 0.247891 0.000000
863 O2 s 0.002370 0.860070 0.003166 0.000000
864 O2 s 0.003069 0.882697 0.747453 0.000000
865 O2 s 0.031974 0.326619 0.323708 0.000000
866 O2 s 0.032120 0.417441 0.427364 0.000000
867 O2 s 0.037340 0.826101 0.823743 0.000000
868 O2 s 0.037760 0.916070 0.926905 0.000000
869 O2 s 0.209937 0.326159 0.926848 0.000000
870 O2 s 0.210171 0.415574 0.823284 0.000000
871 O2 s 0.209811 0.826755 0.426145 0.000000
872 O2 s 0.210429 0.917503 0.323595 0.000000
873 O2 s 0.286123 0.078896 0.177481 0.000000
874 O2 s 0.285719 0.167734 0.074862 0.000000
875 O2 s 0.286050 0.575034 0.676730 0.000000
876 O2 s 0.284190 0.664845 0.572325 0.000000
877 O2 s 0.459947 0.074599 0.574865 0.000000
878 O2 s 0.460501 0.164196 0.678094 0.000000
879 O2 s 0.459997 0.578826 0.073428 0.000000
880 O2 s 0.460700 0.667913 0.175794 0.000000
881 O2 s 0.536206 0.326211 0.823858 0.000000
882 O2 s 0.535543 0.417502 0.927465 0.000000
883 O2 s 0.535821 0.826483 0.324519 0.000000
884 O2 s 0.536217 0.915688 0.428140 0.000000
885 O2 s 0.708116 0.326638 0.427299 0.000000
886 O2 s 0.708424 0.416245 0.323860 0.000000
887 O2 s 0.714057 0.826491 0.927405 0.000000
888 O2 s 0.714140 0.916815 0.823530 0.000000
889 O2 s 0.787716 0.076647 0.675750 0.000000
890 O2 s 0.784768 0.167022 0.572463 0.000000
891 O2 s 0.784811 0.575892 0.178362 0.000000
892 O2 s 0.786772 0.666302 0.075492 0.000000
893 O2 s 0.961144 0.075844 0.072318 0.000000
894 O2 s 0.959092 0.166224 0.175597 0.000000
895 O2 s 0.958968 0.576875 0.575200 0.000000
896 O2 s 0.961851 0.666418 0.678944 0.000000
897 O2 s 0.072063 0.284506 0.168313 0.000000
898 O2 s 0.070333 0.458061 0.582183 0.000000
899 O2 s 0.070986 0.780759 0.669404 0.000000
900 O2 s 0.070830 0.959529 0.081089 0.000000
901 O2 s 0.175262 0.285057 0.082725 0.000000
902 O2 s 0.175316 0.457375 0.668988 0.000000
903 O2 s 0.175781 0.780690 0.581173 0.000000
904 O2 s 0.174361 0.958934 0.167968 0.000000
905 O2 s 0.320233 0.034076 0.331831 0.000000
906 O2 s 0.320474 0.209336 0.918649 0.000000
907 O2 s 0.320999 0.533549 0.831938 0.000000
908 O2 s 0.321882 0.707071 0.418148 0.000000
909 O2 s 0.424719 0.033617 0.419420 0.000000
910 O2 s 0.424320 0.208082 0.831991 0.000000
911 O2 s 0.425662 0.534072 0.919364 0.000000
912 O2 s 0.425595 0.709811 0.332396 0.000000
913 O2 s 0.570512 0.283592 0.668902 0.000000
914 O2 s 0.571734 0.458670 0.082817 0.000000
915 O2 s 0.570812 0.785325 0.168116 0.000000
916 O2 s 0.571065 0.958275 0.583392 0.000000
917 O2 s 0.675001 0.283676 0.580989 0.000000
918 O2 s 0.675190 0.459338 0.169681 0.000000
919 O2 s 0.673938 0.785125 0.082644 0.000000
920 O2 s 0.674461 0.958349 0.668660 0.000000
921 O2 s 0.821588 0.033147 0.829795 0.000000
922 O2 s 0.821345 0.208018 0.417211 0.000000
923 O2 s 0.821514 0.534875 0.333705 0.000000
924 O2 s 0.821053 0.710068 0.921030 0.000000
925 O2 s 0.924617 0.034352 0.916822 0.000000
926 O2 s 0.924503 0.210162 0.330313 0.000000
927 O2 s 0.924576 0.533529 0.420567 0.000000
928 O2 s 0.924571 0.708008 0.834211 0.000000
929 O2 s 0.078654 0.069143 0.952481 0.000000
930 O2 s 0.080250 0.174610 0.297266 0.000000
931 O2 s 0.080573 0.570075 0.452828 0.000000
932 O2 s 0.078483 0.672525 0.799696 0.000000
933 O2 s 0.166653 0.071233 0.298571 0.000000
934 O2 s 0.165887 0.173224 0.953256 0.000000
935 O2 s 0.165816 0.569553 0.798210 0.000000
936 O2 s 0.167659 0.671908 0.451462 0.000000
937 O2 s 0.329717 0.320419 0.047850 0.000000
938 O2 s 0.328341 0.422139 0.702672 0.000000
939 O2 s 0.329850 0.817849 0.547390 0.000000
940 O2 s 0.328621 0.925002 0.203688 0.000000
941 O2 s 0.415767 0.317803 0.703851 0.000000
942 O2 s 0.417601 0.424763 0.047014 0.000000
943 O2 s 0.416480 0.820899 0.202744 0.000000
944 O2 s 0.416781 0.921554 0.547417 0.000000
945 O2 s 0.579361 0.068992 0.452728 0.000000
946 O2 s 0.578669 0.171959 0.797953 0.000000
947 O2 s 0.579412 0.571300 0.952481 0.000000
948 O2 s 0.580168 0.673581 0.297563 0.000000
949 O2 s 0.665918 0.068554 0.797321 0.000000
950 O2 s 0.667066 0.173347 0.453122 0.000000
951 O2 s 0.667480 0.569394 0.298146 0.000000
952 O2 s 0.665707 0.674555 0.953600 0.000000
953 O2 s 0.830036 0.320794 0.548048 0.000000
954 O2 s 0.830388 0.422348 0.202956 0.000000
955 O2 s 0.829283 0.819624 0.049584 0.000000
956 O2 s 0.830148 0.923519 0.701503 0.000000
957 O2 s 0.916380 0.319139 0.201701 0.000000
958 O2 s 0.916165 0.424159 0.549410 0.000000
959 O2 s 0.916234 0.820189 0.702861 0.000000
960 O2 s 0.915419 0.922604 0.048021 0.000000
961 O2 s 0.062346 0.322731 0.433130 0.000000
962 O2 s 0.062062 0.421260 0.317802 0.000000
963 O2 s 0.064333 0.820513 0.934396 0.000000
964 O2 s 0.065294 0.921241 0.816284 0.000000
965 O2 s 0.181359 0.320928 0.816914 0.000000
966 O2 s 0.181664 0.421186 0.933473 0.000000
967 O2 s 0.182076 0.822025 0.316340 0.000000
968 O2 s 0.181143 0.921662 0.433722 0.000000
969 O2 s 0.314285 0.072711 0.067524 0.000000
970 O2 s 0.313989 0.173724 0.184758 0.000000
971 O2 s 0.313592 0.570129 0.566209 0.000000
972 O2 s 0.314761 0.669667 0.682418 0.000000
973 O2 s 0.431727 0.069416 0.684558 0.000000
974 O2 s 0.431360 0.169674 0.568426 0.000000
975 O2 s 0.431905 0.572873 0.183173 0.000000
976 O2 s 0.432144 0.673775 0.066156 0.000000
977 O2 s 0.564091 0.321996 0.933748 0.000000
978 O2 s 0.564327 0.421470 0.817328 0.000000
979 O2 s 0.564971 0.821044 0.434294 0.000000
980 O2 s 0.564218 0.921401 0.317786 0.000000
981 O2 s 0.681450 0.320665 0.316747 0.000000
982 O2 s 0.681328 0.422258 0.434456 0.000000
983 O2 s 0.683865 0.822182 0.818022 0.000000
984 O2 s 0.683802 0.921162 0.932943 0.000000
985 O2 s 0.814177 0.071851 0.565474 0.000000
986 O2 s 0.814162 0.172177 0.682453 0.000000
987 O2 s 0.814029 0.570907 0.068437 0.000000
988 O2 s 0.813810 0.671217 0.185397 0.000000
989 O2 s 0.931895 0.071002 0.182484 0.000000
990 O2 s 0.932073 0.171004 0.065435 0.000000
991 O2 s 0.931838 0.571899 0.685733 0.000000
992 O2 s 0.931839 0.671796 0.568660 0.000000
993 O2 s 0.067722 0.313884 0.072324 0.000000
994 O2 s 0.067208 0.429296 0.678547 0.000000
995 O2 s 0.068696 0.811762 0.573519 0.000000
996 O2 s 0.067133 0.929682 0.177397 0.000000
997 O2 s 0.178574 0.315812 0.178274 0.000000
998 O2 s 0.177715 0.427838 0.572634 0.000000
999 O2 s 0.178252 0.811104 0.677287 0.000000
1000 O2 s 0.178765 0.930139 0.071813 0.000000
1001 O2 s 0.317409 0.063478 0.428309 0.000000
1002 O2 s 0.317059 0.178366 0.823299 0.000000
1003 O2 s 0.317851 0.564158 0.927602 0.000000
1004 O2 s 0.318291 0.679833 0.321507 0.000000
1005 O2 s 0.428024 0.064132 0.323748 0.000000
1006 O2 s 0.427797 0.179201 0.928202 0.000000
1007 O2 s 0.428329 0.563308 0.822901 0.000000
1008 O2 s 0.429339 0.678411 0.427585 0.000000
1009 O2 s 0.566918 0.312884 0.572866 0.000000
1010 O2 s 0.567300 0.430005 0.178960 0.000000
1011 O2 s 0.567338 0.816059 0.072559 0.000000
1012 O2 s 0.567727 0.927262 0.678711 0.000000
1013 O2 s 0.677942 0.313218 0.677360 0.000000
1014 O2 s 0.678928 0.429437 0.073324 0.000000
1015 O2 s 0.678205 0.814349 0.178776 0.000000
1016 O2 s 0.678742 0.929250 0.572655 0.000000
1017 O2 s 0.817877 0.064210 0.925884 0.000000
1018 O2 s 0.817246 0.179210 0.321000 0.000000
1019 O2 s 0.817264 0.563888 0.429993 0.000000
1020 O2 s 0.817621 0.679012 0.824978 0.000000
1021 O2 s 0.928968 0.063266 0.820587 0.000000
1022 O2 s 0.928376 0.179179 0.426337 0.000000
1023 O2 s 0.928177 0.564517 0.324451 0.000000
1024 O2 s 0.928363 0.679671 0.930612 0.000000
1025 O2 s 0.069091 0.062321 0.320761 0.000000
1026 O2 s 0.068690 0.181243 0.928966 0.000000
1027 O2 s 0.068546 0.560796 0.822788 0.000000
1028 O2 s 0.069779 0.681396 0.429215 0.000000
1029 O2 s 0.176462 0.061288 0.929872 0.000000
1030 O2 s 0.177123 0.183386 0.321570 0.000000
1031 O2 s 0.177630 0.560277 0.427994 0.000000
1032 O2 s 0.176551 0.681034 0.821585 0.000000
1033 O2 s 0.318700 0.309873 0.680069 0.000000
1034 O2 s 0.320057 0.432662 0.070713 0.000000
1035 O2 s 0.319030 0.813032 0.179279 0.000000
1036 O2 s 0.319302 0.929498 0.571644 0.000000
1037 O2 s 0.427148 0.312751 0.071405 0.000000
1038 O2 s 0.425857 0.429789 0.679383 0.000000
1039 O2 s 0.427165 0.809743 0.570613 0.000000
1040 O2 s 0.426235 0.933109 0.180279 0.000000
1041 O2 s 0.568891 0.060124 0.821706 0.000000
1042 O2 s 0.569272 0.181228 0.430329 0.000000
1043 O2 s 0.569729 0.561570 0.320791 0.000000
1044 O2 s 0.568766 0.683380 0.929504 0.000000
1045 O2 s 0.676901 0.061236 0.429165 0.000000
1046 O2 s 0.676238 0.180648 0.820818 0.000000
1047 O2 s 0.676911 0.562117 0.930271 0.000000
1048 O2 s 0.677381 0.681524 0.321746 0.000000
1049 O2 s 0.819057 0.310595 0.178679 0.000000
1050 O2 s 0.818657 0.432589 0.572196 0.000000
1051 O2 s 0.819086 0.811108 0.679365 0.000000
1052 O2 s 0.818315 0.932119 0.071626 0.000000
1053 O2 s 0.927092 0.311512 0.571346 0.000000
1054 O2 s 0.927392 0.431591 0.179199 0.000000
1055 O2 s 0.926721 0.810940 0.072366 0.000000
1056 O2 s 0.927602 0.931722 0.678249 0.000000
--------------------------------------------------------------------------------
Final cell parameters and derivatives :
--------------------------------------------------------------------------------
a 25.327527 Angstrom dE/de1(xx) 0.007544 eV/strain
b 25.277120 Angstrom dE/de2(yy) -0.009144 eV/strain
c 25.146195 Angstrom dE/de3(zz) 0.011109 eV/strain
alpha 90.044477 Degrees dE/de4(yz) 0.001706 eV/strain
beta 89.932751 Degrees dE/de5(xz) -0.005034 eV/strain
gamma 89.972018 Degrees dE/de6(xy) -0.003223 eV/strain
--------------------------------------------------------------------------------
Primitive cell volume = 16098.750259 Angs**3
Density of cell = 1.566243 g/cm**3
Non-primitive cell volume = 16098.750259 Angs**3
Final internal derivatives :
--------------------------------------------------------------------------------
No. Atomic x y z Radius
Label (eV) (eV) (eV) (eV/Angs)
--------------------------------------------------------------------------------
1 Si1 c 0.000000 0.000000 0.000000 0.000000
2 Si1 c 0.000130 -0.000362 0.000329 0.000000
3 Si1 c -0.000083 0.000349 -0.000487 0.000000
4 Si1 c 0.000583 -0.001167 0.000159 0.000000
5 Si1 c 0.001899 0.001206 -0.001651 0.000000
6 Si1 c 0.001901 0.001315 -0.000597 0.000000
7 Si1 c -0.000262 0.001073 0.000456 0.000000
8 Si1 c -0.000641 -0.000253 -0.001186 0.000000
9 Si1 c 0.001471 -0.001935 0.000064 0.000000
10 Si1 c -0.000188 0.003196 0.001349 0.000000
11 Si1 c -0.000715 -0.000872 -0.000995 0.000000
12 Si1 c 0.000421 0.000535 -0.002109 0.000000
13 Si1 c 0.003337 -0.008078 -0.002450 0.000000
14 Si1 c -0.041269 -0.001225 -0.001200 0.000000
15 Si1 c 0.000012 0.001340 0.000116 0.000000
16 Si1 c -0.000426 0.000795 0.001276 0.000000
17 Si1 c 0.001434 0.004804 0.001167 0.000000
18 Si1 c -0.004554 0.001171 0.004003 0.000000
19 Si1 c 0.003572 0.001823 0.001151 0.000000
20 Si1 c 0.001259 0.007307 0.008837 0.000000
21 Si1 c -0.001676 0.002690 -0.001187 0.000000
22 Si1 c 0.001671 0.001249 -0.001263 0.000000
23 Si1 c -0.004211 -0.000468 -0.001786 0.000000
24 Si1 c -0.011863 0.004241 -0.012281 0.000000
25 Si1 c 0.004358 0.009245 0.005740 0.000000
26 Si1 c 0.012568 -0.001139 -0.003942 0.000000
27 Si1 c -0.000547 0.000407 0.000776 0.000000
28 Si1 c 0.000459 0.000804 -0.000125 0.000000
29 Si1 c 0.000320 -0.000050 0.000969 0.000000
30 Si1 c -0.001507 -0.001287 0.000057 0.000000
31 Si1 c 0.000442 0.000676 -0.000072 0.000000
32 Si1 c -0.000933 -0.000577 0.000591 0.000000
33 Si2 c -0.000838 0.001177 -0.002317 0.000000
34 Si2 c 0.000288 0.001536 -0.000273 0.000000
35 Si2 c -0.000018 0.001141 0.000304 0.000000
36 Si2 c -0.000481 -0.002216 -0.000003 0.000000
37 Si2 c -0.000346 0.001504 -0.004513 0.000000
38 Si2 c -0.001143 0.002948 0.000045 0.000000
39 Si2 c -0.000455 0.002095 0.000740 0.000000
40 Si2 c -0.002273 0.000230 -0.000125 0.000000
41 Si2 c 0.000885 -0.001926 -0.000037 0.000000
42 Si2 c 0.000483 0.002968 0.001493 0.000000
43 Si2 c 0.002204 -0.002240 -0.001425 0.000000
44 Si2 c -0.000059 -0.002097 -0.002086 0.000000
45 Si2 c 0.000241 -0.004045 0.005513 0.000000
46 Si2 c -0.010327 0.011675 0.010658 0.000000
47 Si2 c -0.003476 -0.000863 0.000835 0.000000
48 Si2 c 0.000102 0.001098 0.001009 0.000000
49 Si2 c 0.008664 -0.011276 0.009222 0.000000
50 Si2 c -0.000167 0.000673 0.000177 0.000000
51 Si2 c 0.000832 0.000597 0.000358 0.000000
52 Si2 c 0.014726 0.056095 0.002308 0.000000
53 Si2 c -0.008077 -0.010188 0.000585 0.000000
54 Si2 c -0.000153 0.000816 0.000971 0.000000
55 Si2 c -0.002259 0.000172 0.000818 0.000000
56 Si2 c -0.005745 -0.009825 -0.013978 0.000000
57 Si2 c 0.006735 -0.001396 0.006136 0.000000
58 Si2 c 0.004060 0.000857 -0.004660 0.000000
59 Si2 c 0.001796 0.000281 -0.001147 0.000000
60 Si2 c -0.000465 -0.000165 -0.001418 0.000000
61 Si2 c 0.001241 -0.001711 0.000463 0.000000
62 Si2 c 0.000797 -0.000726 -0.000940 0.000000
63 Si2 c 0.000251 0.000684 0.000983 0.000000
64 Si2 c -0.000190 -0.000589 0.000488 0.000000
65 Si3 c -0.001050 -0.002738 0.000453 0.000000
66 Si3 c 0.003310 0.000162 0.005616 0.000000
67 Si3 c 0.000527 0.000804 -0.002304 0.000000
68 Si3 c -0.000990 0.000055 -0.000397 0.000000
69 Si3 c -0.000478 0.000493 0.002914 0.000000
70 Si3 c -0.000572 -0.000639 0.002752 0.000000
71 Si3 c 0.000136 0.002176 0.001547 0.000000
72 Si3 c 0.000145 -0.000058 0.000149 0.000000
73 Si3 c -0.004965 0.005154 -0.000532 0.000000
74 Si3 c 0.000291 0.000340 -0.001427 0.000000
75 Si3 c 0.000195 -0.000320 -0.000782 0.000000
76 Si3 c 0.012095 0.004100 0.005252 0.000000
77 Si3 c 0.000024 0.000334 -0.002643 0.000000
78 Si3 c -0.001997 0.001234 0.002479 0.000000
79 Si3 c 0.004402 0.005242 0.001654 0.000000
80 Si3 c 0.000324 -0.001697 0.000669 0.000000
81 Si3 c 0.005566 -0.005663 0.014729 0.000000
82 Si3 c -0.003481 0.002128 -0.006543 0.000000
83 Si3 c -0.000465 0.001851 -0.000422 0.000000
84 Si3 c -0.000321 0.000913 0.000163 0.000000
85 Si3 c -0.004965 -0.005044 0.002702 0.000000
86 Si3 c -0.004011 0.003365 -0.000236 0.000000
87 Si3 c -0.000795 0.002146 0.001178 0.000000
88 Si3 c -0.001511 0.002413 0.001574 0.000000
89 Si3 c 0.000100 -0.000292 -0.000189 0.000000
90 Si3 c 0.001474 0.000909 -0.000483 0.000000
91 Si3 c -0.000351 0.000849 -0.001109 0.000000
92 Si3 c -0.000230 -0.001192 0.001506 0.000000
93 Si3 c 0.004963 0.002526 0.000629 0.000000
94 Si3 c -0.000121 0.000897 0.000705 0.000000
95 Si3 c 0.000132 -0.000189 0.000258 0.000000
96 Si3 c 0.002853 -0.003209 0.002124 0.000000
97 Al1 c 0.000679 -0.000858 0.000278 0.000000
98 Al1 c 0.000789 0.000717 -0.000057 0.000000
99 Al1 c 0.000646 -0.000563 0.000567 0.000000
100 Al1 c 0.000527 -0.000287 -0.000258 0.000000
101 Al1 c 0.000731 0.000762 0.000769 0.000000
102 Al1 c 0.002569 0.000331 -0.001956 0.000000
103 Al1 c -0.000485 -0.000175 -0.000224 0.000000
104 Al1 c 0.000465 -0.000642 -0.000901 0.000000
105 Al1 c -0.000525 -0.000951 -0.000238 0.000000
106 Al1 c 0.001576 -0.000013 -0.002486 0.000000
107 Al1 c -0.000353 0.001796 -0.000037 0.000000
108 Al1 c 0.000630 0.001903 -0.000663 0.000000
109 Al1 c 0.028837 -0.004013 -0.002413 0.000000
110 Al1 c -0.004931 0.001004 0.001614 0.000000
111 Al1 c -0.000425 0.001111 0.000370 0.000000
112 Al1 c -0.000037 0.000946 -0.000548 0.000000
113 Al1 c -0.002408 0.008376 0.004204 0.000000
114 Al1 c -0.004637 0.002084 0.000517 0.000000
115 Al1 c 0.000693 0.002063 0.001927 0.000000
116 Al1 c -0.000737 0.000283 0.003690 0.000000
117 Al1 c -0.000267 0.001823 -0.001821 0.000000
118 Al1 c 0.000817 0.001177 -0.001199 0.000000
119 Al1 c -0.001683 0.001594 -0.001205 0.000000
120 Al1 c -0.003971 0.001307 0.000453 0.000000
121 Al1 c 0.003991 -0.003652 -0.002239 0.000000
122 Al1 c 0.000004 0.002684 0.000822 0.000000
123 Al1 c -0.000068 0.000975 0.001169 0.000000
124 Al1 c -0.000607 0.000690 0.000275 0.000000
125 Al1 c -0.000799 -0.001450 0.000820 0.000000
126 Al1 c -0.001200 0.000165 -0.000685 0.000000
127 Al1 c -0.000704 0.000662 0.000619 0.000000
128 Al1 c -0.000012 0.001118 -0.000219 0.000000
129 Al2 c -0.000276 0.001319 -0.001380 0.000000
130 Al2 c -0.000678 0.001267 0.000886 0.000000
131 Al2 c -0.000157 0.000676 -0.000263 0.000000
132 Al2 c -0.001065 -0.000846 0.001358 0.000000
133 Al2 c 0.001064 0.000878 0.000520 0.000000
134 Al2 c 0.000429 0.001945 -0.001372 0.000000
135 Al2 c -0.000986 0.001054 0.000148 0.000000
136 Al2 c -0.000260 0.000367 -0.000843 0.000000
137 Al2 c 0.000078 -0.002497 0.001644 0.000000
138 Al2 c -0.000375 0.001158 0.000996 0.000000
139 Al2 c -0.001119 -0.002580 0.000579 0.000000
140 Al2 c 0.002114 0.001671 -0.001316 0.000000
141 Al2 c 0.004255 -0.002583 0.000641 0.000000
142 Al2 c -0.007569 0.002302 0.004329 0.000000
143 Al2 c 0.000428 -0.000478 -0.000920 0.000000
144 Al2 c -0.000324 -0.001008 0.000628 0.000000
145 Al2 c -0.002681 -0.009862 -0.000134 0.000000
146 Al2 c -0.000641 -0.000134 0.002400 0.000000
147 Al2 c 0.000004 0.001148 0.000516 0.000000
148 Al2 c -0.006293 0.005231 0.009670 0.000000
149 Al2 c 0.001326 -0.004313 0.004283 0.000000
150 Al2 c 0.000558 0.002195 -0.000289 0.000000
151 Al2 c -0.001064 0.000423 0.000173 0.000000
152 Al2 c -0.015398 0.008628 -0.027125 0.000000
153 Al2 c 0.002705 -0.002171 0.002205 0.000000
154 Al2 c 0.004575 0.000348 -0.003003 0.000000
155 Al2 c -0.000313 -0.000417 0.000649 0.000000
156 Al2 c 0.000877 -0.000231 -0.000980 0.000000
157 Al2 c 0.001755 0.000113 0.000641 0.000000
158 Al2 c 0.000137 -0.000358 -0.000004 0.000000
159 Al2 c 0.001174 0.000617 -0.000705 0.000000
160 Al2 c -0.000329 -0.001065 0.000186 0.000000
161 Al3 c -0.001314 -0.001468 0.000364 0.000000
162 Al3 c -0.000061 -0.000158 0.002049 0.000000
163 Al3 c -0.000460 0.000003 0.000145 0.000000
164 Al3 c -0.000370 0.000236 0.001096 0.000000
165 Al3 c 0.000104 0.001527 0.002547 0.000000
166 Al3 c -0.000110 -0.001018 0.000229 0.000000
167 Al3 c -0.000727 -0.000570 0.000702 0.000000
168 Al3 c 0.000545 -0.000167 -0.001488 0.000000
169 Al3 c -0.001036 0.001698 0.001484 0.000000
170 Al3 c 0.000324 0.000539 -0.001655 0.000000
171 Al3 c -0.001089 -0.000589 -0.000252 0.000000
172 Al3 c 0.001786 0.003348 0.001185 0.000000
173 Al3 c -0.000600 0.000329 -0.000667 0.000000
174 Al3 c 0.000240 0.001475 0.000441 0.000000
175 Al3 c 0.008470 0.009409 0.008036 0.000000
176 Al3 c 0.001796 -0.000161 0.000436 0.000000
177 Al3 c -0.009036 0.017310 0.038143 0.000000
178 Al3 c -0.003928 -0.003132 0.001217 0.000000
179 Al3 c -0.001352 0.001406 0.001219 0.000000
180 Al3 c -0.001069 0.001029 0.001199 0.000000
181 Al3 c 0.000898 -0.003958 -0.008669 0.000000
182 Al3 c 0.005760 0.015854 0.006570 0.000000
183 Al3 c 0.000094 0.000888 -0.000413 0.000000
184 Al3 c 0.000125 0.001164 -0.000401 0.000000
185 Al3 c 0.000258 0.000097 0.000438 0.000000
186 Al3 c 0.000875 0.002252 0.000608 0.000000
187 Al3 c -0.001552 -0.002628 -0.003488 0.000000
188 Al3 c -0.001808 -0.000547 -0.000304 0.000000
189 Al3 c 0.001461 0.001162 -0.000789 0.000000
190 Al3 c 0.000572 0.000362 -0.000297 0.000000
191 Al3 c 0.000787 -0.000873 -0.000317 0.000000
192 Al3 c 0.000082 0.000356 0.000658 0.000000
193 O2 c -0.000392 -0.001430 0.001088 0.000000
194 O2 c 0.000147 0.001059 0.000617 0.000000
195 O2 c -0.000364 -0.000805 0.000232 0.000000
196 O2 c -0.001256 0.002000 0.003072 0.000000
197 O2 c 0.001006 -0.001445 0.003151 0.000000
198 O2 c 0.000721 -0.000817 -0.001692 0.000000
199 O2 c -0.001057 0.001060 -0.000745 0.000000
200 O2 c -0.000812 -0.003562 0.000599 0.000000
201 O2 c 0.000472 -0.000288 -0.000502 0.000000
202 O2 c 0.003526 -0.000354 -0.000287 0.000000
203 O2 c -0.001706 0.000476 -0.000719 0.000000
204 O2 c 0.000381 0.000790 -0.000626 0.000000
205 O2 c 0.005113 0.012658 0.000536 0.000000
206 O2 c -0.000858 0.001557 0.001140 0.000000
207 O2 c 0.001193 -0.000223 0.000019 0.000000
208 O2 c 0.000082 0.000113 -0.000152 0.000000
209 O2 c -0.000292 0.011568 0.015335 0.000000
210 O2 c 0.000665 -0.002764 0.001739 0.000000
211 O2 c -0.001720 0.001344 -0.000651 0.000000
212 O2 c 0.000055 0.003241 -0.000501 0.000000
213 O2 c -0.001663 0.004599 -0.004459 0.000000
214 O2 c 0.000054 -0.001148 -0.000993 0.000000
215 O2 c 0.000688 -0.001377 -0.001508 0.000000
216 O2 c -0.000279 0.013660 -0.009354 0.000000
217 O2 c 0.001417 0.003753 0.001518 0.000000
218 O2 c 0.004001 0.003465 0.001886 0.000000
219 O2 c -0.000867 0.000227 -0.000156 0.000000
220 O2 c 0.000648 -0.001010 0.000227 0.000000
221 O2 c -0.002390 -0.001055 -0.000093 0.000000
222 O2 c 0.000046 0.000934 0.000385 0.000000
223 O2 c 0.000351 -0.001146 -0.000156 0.000000
224 O2 c 0.000125 0.000203 0.000823 0.000000
225 O2 c -0.004627 0.000151 -0.003376 0.000000
226 O2 c -0.001558 -0.000894 0.001824 0.000000
227 O2 c -0.000817 0.000485 0.000748 0.000000
228 O2 c -0.001144 -0.001232 0.000745 0.000000
229 O2 c -0.000820 0.003239 -0.003629 0.000000
230 O2 c -0.000164 0.001505 0.000064 0.000000
231 O2 c 0.000449 0.001447 -0.000851 0.000000
232 O2 c 0.000129 -0.001227 -0.001322 0.000000
233 O2 c 0.001492 -0.003269 -0.001687 0.000000
234 O2 c -0.000540 -0.001915 -0.000910 0.000000
235 O2 c -0.002291 -0.000340 0.000676 0.000000
236 O2 c -0.000282 0.001617 -0.001578 0.000000
237 O2 c -0.000568 0.001110 -0.001180 0.000000
238 O2 c -0.011691 -0.001376 0.002591 0.000000
239 O2 c 0.001562 0.000280 -0.000455 0.000000
240 O2 c -0.000489 0.000205 -0.002157 0.000000
241 O2 c 0.000408 -0.001582 0.001069 0.000000
242 O2 c 0.000854 0.000825 -0.001671 0.000000
243 O2 c -0.001225 0.001188 -0.001549 0.000000
244 O2 c 0.007157 0.004552 -0.001608 0.000000
245 O2 c 0.001430 0.002448 0.002696 0.000000
246 O2 c 0.000406 0.000289 -0.000005 0.000000
247 O2 c 0.002105 0.001772 0.002219 0.000000
248 O2 c -0.006688 0.020704 -0.013479 0.000000
249 O2 c -0.000952 0.001122 0.003111 0.000000
250 O2 c 0.004681 -0.001850 -0.001057 0.000000
251 O2 c -0.000989 0.000044 0.000284 0.000000
252 O2 c -0.000032 -0.000619 0.000538 0.000000
253 O2 c 0.001181 0.000693 -0.001226 0.000000
254 O2 c 0.000205 -0.000408 -0.000078 0.000000
255 O2 c 0.001221 0.000730 -0.000742 0.000000
256 O2 c 0.000752 -0.000554 0.000594 0.000000
257 O2 c -0.001960 0.001683 -0.000881 0.000000
258 O2 c 0.000130 -0.000749 -0.000328 0.000000
259 O2 c -0.001013 0.001051 0.000945 0.000000
260 O2 c -0.001735 -0.003554 0.000365 0.000000
261 O2 c 0.000202 0.004547 -0.001459 0.000000
262 O2 c -0.000765 0.000130 -0.000595 0.000000
263 O2 c -0.001036 0.002932 -0.000409 0.000000
264 O2 c -0.000701 -0.000800 -0.000849 0.000000
265 O2 c -0.000985 -0.001836 -0.002888 0.000000
266 O2 c -0.001116 -0.000678 0.001656 0.000000
267 O2 c -0.000214 0.000372 -0.001644 0.000000
268 O2 c -0.002353 -0.002234 -0.001162 0.000000
269 O2 c -0.002343 -0.000864 0.001942 0.000000
270 O2 c -0.006698 -0.001992 0.020768 0.000000
271 O2 c 0.000867 -0.000033 0.001206 0.000000
272 O2 c -0.001591 -0.000553 0.000385 0.000000
273 O2 c 0.005381 -0.004707 0.006164 0.000000
274 O2 c 0.001327 -0.000967 -0.000574 0.000000
275 O2 c -0.000928 0.000378 -0.000178 0.000000
276 O2 c 0.010115 0.009918 0.007407 0.000000
277 O2 c -0.001561 0.001150 -0.001760 0.000000
278 O2 c -0.000219 -0.000951 0.001180 0.000000
279 O2 c 0.000724 0.001028 0.000379 0.000000
280 O2 c 0.002970 -0.002430 -0.005758 0.000000
281 O2 c 0.008240 0.003684 0.006935 0.000000
282 O2 c 0.001838 -0.002962 -0.004078 0.000000
283 O2 c -0.000171 0.000570 -0.001143 0.000000
284 O2 c 0.000565 -0.001887 -0.000475 0.000000
285 O2 c 0.000204 0.000369 0.002628 0.000000
286 O2 c -0.000985 -0.002363 -0.000856 0.000000
287 O2 c 0.000163 0.001145 0.000956 0.000000
288 O2 c 0.000522 -0.000593 0.000139 0.000000
289 O2 c 0.001827 0.001483 0.001051 0.000000
290 O2 c -0.001644 0.000719 0.000482 0.000000
291 O2 c -0.001278 -0.000807 0.001064 0.000000
292 O2 c 0.000516 -0.000541 0.000692 0.000000
293 O2 c -0.000427 -0.001396 0.000596 0.000000
294 O2 c 0.000938 0.002513 0.001420 0.000000
295 O2 c 0.002555 -0.001184 -0.000610 0.000000
296 O2 c -0.001951 -0.000347 -0.001666 0.000000
297 O2 c 0.001158 0.000069 -0.010272 0.000000
298 O2 c 0.000802 0.001278 0.001430 0.000000
299 O2 c -0.001913 -0.000906 0.000354 0.000000
300 O2 c -0.002006 0.000800 -0.001124 0.000000
301 O2 c 0.007234 -0.011246 0.003534 0.000000
302 O2 c -0.000236 -0.000126 -0.001150 0.000000
303 O2 c 0.000484 0.000309 -0.000830 0.000000
304 O2 c -0.016032 -0.017247 -0.010865 0.000000
305 O2 c -0.002600 -0.003269 0.002420 0.000000
306 O2 c 0.004129 0.000767 -0.001656 0.000000
307 O2 c -0.003937 0.000512 -0.000898 0.000000
308 O2 c 0.006021 -0.004521 -0.001224 0.000000
309 O2 c 0.001601 -0.001517 0.001390 0.000000
310 O2 c -0.000101 0.000737 -0.000501 0.000000
311 O2 c 0.001457 -0.000121 -0.000028 0.000000
312 O2 c -0.002335 0.001079 0.000458 0.000000
313 O2 c -0.008174 -0.013317 0.002016 0.000000
314 O2 c 0.000275 0.000865 0.000612 0.000000
315 O2 c -0.000355 -0.000123 0.000847 0.000000
316 O2 c 0.007084 -0.008142 -0.004290 0.000000
317 O2 c -0.000554 -0.000505 -0.001660 0.000000
318 O2 c -0.000520 0.000272 -0.000787 0.000000
319 O2 c 0.001265 -0.000056 -0.000616 0.000000
320 O2 c 0.002036 0.000796 -0.001279 0.000000
321 O2 c -0.001631 -0.001286 0.000089 0.000000
322 O2 c 0.005630 -0.004318 0.007622 0.000000
323 O2 c 0.001011 0.000522 -0.000419 0.000000
324 O2 c -0.000473 0.000092 -0.000095 0.000000
325 O2 c 0.000395 0.000864 0.003571 0.000000
326 O2 c -0.001547 0.007060 0.008282 0.000000
327 O2 c -0.000542 0.000125 -0.000504 0.000000
328 O2 c 0.000832 0.000095 0.000272 0.000000
329 O2 c 0.001886 0.004215 0.004936 0.000000
330 O2 c 0.000416 -0.001742 -0.002093 0.000000
331 O2 c -0.001190 -0.000653 -0.001725 0.000000
332 O2 c 0.002401 -0.003945 -0.003007 0.000000
333 O2 c -0.001247 0.001066 -0.001670 0.000000
334 O2 c -0.000622 -0.003192 0.002613 0.000000
335 O2 c -0.000501 -0.004248 0.008135 0.000000
336 O2 c 0.000226 -0.001550 -0.001072 0.000000
337 O2 c -0.000741 -0.025460 0.031850 0.000000
338 O2 c 0.003827 -0.007371 0.003223 0.000000
339 O2 c 0.000099 0.000215 0.001127 0.000000
340 O2 c 0.000007 -0.002331 0.001472 0.000000
341 O2 c -0.001122 -0.008267 -0.006168 0.000000
342 O2 c -0.015761 -0.049225 -0.040447 0.000000
343 O2 c 0.000252 -0.003056 -0.002104 0.000000
344 O2 c 0.000256 -0.000712 -0.000686 0.000000
345 O2 c -0.000459 0.000136 0.000011 0.000000
346 O2 c -0.000084 -0.000104 -0.001323 0.000000
347 O2 c 0.000285 -0.000721 -0.001662 0.000000
348 O2 c 0.000041 0.000415 0.000328 0.000000
349 O2 c -0.000673 0.000416 -0.001255 0.000000
350 O2 c -0.000558 -0.000305 0.000604 0.000000
351 O2 c 0.000995 -0.000474 0.000869 0.000000
352 O2 c 0.002178 0.000817 -0.001354 0.000000
353 O2 c -0.003140 -0.001245 0.001548 0.000000
354 O2 c -0.000648 0.000345 0.002080 0.000000
355 O2 c -0.000443 -0.000755 0.000482 0.000000
356 O2 c -0.001596 -0.000639 -0.000642 0.000000
357 O2 c -0.003747 0.005781 0.006398 0.000000
358 O2 c 0.009262 -0.001778 0.006388 0.000000
359 O2 c 0.000277 -0.000305 -0.000040 0.000000
360 O2 c 0.001156 -0.001883 -0.001091 0.000000
361 O2 c -0.000323 0.001126 0.000933 0.000000
362 O2 c 0.000788 -0.002162 -0.001677 0.000000
363 O2 c -0.001929 0.000277 -0.001325 0.000000
364 O2 c -0.000787 0.000985 0.001085 0.000000
365 O2 c -0.001967 -0.001095 0.000487 0.000000
366 O2 c 0.000741 -0.003931 0.000087 0.000000
367 O2 c -0.001690 0.005756 0.001947 0.000000
368 O2 c 0.001496 0.000223 -0.000151 0.000000
369 O2 c -0.006598 0.034085 0.031140 0.000000
370 O2 c -0.000744 0.001765 -0.000651 0.000000
371 O2 c 0.000247 -0.000429 0.000381 0.000000
372 O2 c -0.001009 -0.001181 0.000110 0.000000
373 O2 c 0.001748 0.006349 -0.001918 0.000000
374 O2 c -0.010687 0.010891 -0.003438 0.000000
375 O2 c 0.000682 -0.000656 -0.000348 0.000000
376 O2 c 0.000610 -0.001198 -0.000324 0.000000
377 O2 c -0.000892 0.000259 -0.001066 0.000000
378 O2 c -0.002717 -0.001596 0.001208 0.000000
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1053 O2 s 0.001416 -0.000048 -0.001325 0.000000
1054 O2 s -0.001347 0.000926 0.000870 0.000000
1055 O2 s -0.000760 -0.001361 -0.001466 0.000000
1056 O2 s -0.002141 0.001890 -0.001457 0.000000
--------------------------------------------------------------------------------
Time to end of optimisation = 16071.2988 seconds
Timing analysis for Gulp :
--------------------------------------------------------------------------------
Task / Subroutine Time (Seconds)
--------------------------------------------------------------------------------
Calculation of reciprocal space energy and derivatives 4075.5371
Calculation of real space energy and derivatives 580.7637
Calculation of real space energy using symmetry 3855.2871
Calculation of three-body energy and derivatives 1485.3516
Calculation of hessian 38.3867
Matrix inversion 5853.0469
Symmetry generation of equivalent positions 124.8437
Global summation overhead 0.0371
--------------------------------------------------------------------------------
Total CPU time 16071.3027
--------------------------------------------------------------------------------
Dump file written as try1.dump
XTL file written as try1.xtl
**** GULP has completed with 4 warnings - beware! ****
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