#! /bin/sh

# ==============================
# The Molecule
# ==============================

"$ADFBIN/adf" <<eor
ATOMS
1 O       1.513430000000       3.413860000000      -1.513460000000     R=1.517
2 O      -0.196360000000      -3.762610000000       3.762610000000     R=1.517
3 O       0.196420000000      -3.762610000000      -3.762610000000     R=1.517
4 O      -0.196420000000       3.762610000000      -3.762610000000     R=1.517
5 O       0.196360000000       3.762610000000       3.762610000000     R=1.517
6 O       3.762640000000      -3.762580000000      -0.196390000000     R=1.517
7 O       3.762580000000       3.762640000000       0.196390000000     R=1.517
8 O      -3.762640000000       3.762580000000      -0.196390000000     R=1.517
9 O      -3.762580000000      -3.762640000000       0.196390000000     R=1.517
10 O      -3.762610000000       0.196360000000      -3.762610000000     R=1.517
11 O      -3.762610000000      -0.196420000000       3.762610000000     R=1.517
12 O       3.762610000000       0.196420000000       3.762610000000     R=1.517
13 O       3.762610000000      -0.196360000000      -3.762610000000     R=1.517
14 P      -0.000000000000      -0.000000000000      -0.000000000000     R=1.850
15 Mo       0.100010000000      -2.561180000000       2.561180000000     R=1.992
16 Mo      -0.099970000000      -2.561180000000      -2.561180000000     R=1.992
17 Mo       0.099970000000       2.561180000000      -2.561180000000     R=1.992
18 Mo      -0.100010000000       2.561180000000       2.561180000000     R=1.992
19 Mo       2.561200000000      -2.561160000000       0.099990000000     R=1.992
20 Mo       2.561160000000       2.561200000000      -0.099990000000     R=1.992
21 Mo      -2.561200000000       2.561160000000       0.099990000000     R=1.992
22 Mo      -2.561160000000      -2.561200000000      -0.099990000000     R=1.992
23 Mo      -2.561180000000      -0.100010000000      -2.561180000000     R=1.992
24 Mo      -2.561180000000       0.099970000000       2.561180000000     R=1.992
25 Mo       2.561180000000      -0.099970000000       2.561180000000     R=1.992
26 Mo       2.561180000000       0.100010000000      -2.561180000000     R=1.992
27 O       0.901230000000      -0.901210000000       0.901220000000     R=1.517
28 O      -0.901210000000      -0.901230000000      -0.901220000000     R=1.517
29 O       0.901210000000       0.901230000000      -0.901220000000     R=1.517
30 O      -0.901230000000       0.901210000000       0.901220000000     R=1.517
31 O      -3.044190000000      -1.179750000000       1.179720000000     R=1.517
32 O       3.044210000000      -1.179690000000      -1.179720000000     R=1.517
33 O      -3.044210000000       1.179690000000      -1.179720000000     R=1.517
34 O       3.044190000000       1.179750000000       1.179720000000     R=1.517
35 O       1.179730000000      -1.179710000000      -3.044200000000     R=1.517
36 O       1.179710000000       1.179730000000       3.044200000000     R=1.517
37 O      -1.179730000000       1.179710000000      -3.044200000000     R=1.517
38 O      -1.179710000000      -1.179730000000       3.044200000000     R=1.517
39 O      -1.179750000000       3.044190000000      -1.179720000000     R=1.517
40 O      -1.179690000000      -3.044210000000       1.179720000000     R=1.517
41 O       1.179690000000       3.044210000000       1.179720000000     R=1.517
42 O       1.179750000000      -3.044190000000      -1.179720000000     R=1.517
43 O       3.413860000000      -1.513430000000       1.513460000000     R=1.517
44 O      -3.413840000000      -1.513490000000      -1.513460000000     R=1.517
45 O       3.413840000000       1.513490000000      -1.513460000000     R=1.517
46 O      -3.413860000000       1.513430000000       1.513460000000     R=1.517
47 O       1.513470000000      -1.513450000000       3.413850000000     R=1.517
48 O       1.513450000000       1.513470000000      -3.413850000000     R=1.517
49 O      -1.513470000000       1.513450000000       3.413850000000     R=1.517
50 O      -1.513450000000      -1.513470000000      -3.413850000000     R=1.517
51 O      -1.513430000000      -3.413860000000      -1.513460000000     R=1.517
52 O      -1.513490000000       3.413840000000       1.513460000000     R=1.517
53 O       1.513490000000      -3.413840000000       1.513460000000     R=1.517
54 O      10.159620000000       1.941620000000      -2.884300000000     R=1.517
55 O      -8.733900000000      -8.163290000000       3.611860000000     R=1.517
56 O       3.108680000000     -12.172780000000       2.258510000000     R=1.517
57 O       0.021390000000      -9.743090000000      -4.479550000000     R=1.517
58 O       0.000000000000       0.000000000000     -12.581200000000     R=1.517
59 O       7.395050000000       0.000070000000     -10.178410000000     R=1.517
60 O       0.000000000000      -0.000000000000      12.581200000000     R=1.517
61 O       3.412540000000      -5.523510000000     -10.502580000000     R=1.517
62 O       0.736210000000      -8.163200000000      -9.422620000000     R=1.517
63 O       4.943000000000      -8.163170000000      -8.055750000000     R=1.517
64 O      -0.736210000000       8.163200000000       9.422620000000     R=1.517
65 O       3.840490000000      -1.891410000000     -11.819750000000     R=1.517
66 Mo      -7.930490000000       7.009600000000       1.978960000000     R=1.992
67 Mo      -8.682050000000      -1.592240000000       6.307880000000     R=1.992
68 Mo      -3.316260000000       1.592130000000      10.206370000000     R=1.992
69 Mo      -4.332800000000       7.009630000000      -6.930760000000     R=1.992
70 Mo      -9.794900000000       3.704590000000       3.214660000000     R=1.992
71 Mo      -2.942990000000       4.755780000000       9.057470000000     R=1.992
72 Mo      -0.000100000000      10.875640000000      -0.000000000000     R=1.992
73 Mo      -9.794900000000       3.704590000000      -3.214660000000     R=1.992
74 Mo      -6.084140000000       3.704630000000      -8.322090000000     R=1.992
75 Mo      -2.942990000000       4.755780000000      -9.057470000000     R=1.992
76 Mo      -0.030510000000      -3.704680000000      10.308860000000     R=1.992
77 Mo      -6.084140000000       3.704630000000       8.322090000000     R=1.992
78 Mo     -10.731620000000       1.592060000000      -0.000000000000     R=1.992
79 Mo      -9.523620000000       4.755730000000       0.000000000000     R=1.992
80 Mo      -2.738280000000      10.512750000000       1.989410000000     R=1.992
81 Mo      -7.930490000000       7.009600000000      -1.978960000000     R=1.992
82 Mo      -0.568600000000       7.009660000000      -8.153820000000     R=1.992
83 Mo       1.045810000000      10.512780000000      -3.218940000000     R=1.992
84 Mo      -4.332800000000       7.009630000000       6.930760000000     R=1.992
85 Mo      -2.738280000000      10.512750000000      -1.989410000000     R=1.992
86 Fe      -5.417980000000       8.894340000000       0.000000000000     R=1.858
87 Fe      -7.212250000000       5.391420000000      -5.239970000000     R=1.858
88 Fe      -9.968910000000      -0.000090000000       3.239100000000     R=1.858
89 Fe      -2.754770000000      -5.391500000000       8.478450000000     R=1.858
90 Fe      -1.674300000000       8.894380000000      -5.152730000000     R=1.858
91 Fe      -1.674300000000       8.894380000000       5.152730000000     R=1.858
92 Fe      -7.212250000000       5.391420000000       5.239970000000     R=1.858
93 Fe      -6.161130000000      -0.000050000000       8.480060000000     R=1.858
94 Fe      -9.968910000000      -0.000090000000      -3.239100000000     R=1.858
95 O       4.943000000000      -8.163170000000       8.055750000000     R=1.517
96 O      -7.355660000000       6.536800000000      -3.636340000000     R=1.517
97 O      -6.524000000000       1.941470000000       8.305140000000     R=1.517
98 O      -7.587230000000      -0.462170000000       7.222010000000     R=1.517
99 O      -8.647630000000       6.631720000000      -6.282820000000     R=1.517
100 O      -3.299730000000       7.931770000000      -5.743180000000     R=1.517
101 O      -2.546150000000       6.330080000000       7.836050000000     R=1.517
102 O      -3.108680000000      12.172780000000       2.258510000000     R=1.517
103 O       3.412540000000      -5.523510000000      10.502580000000     R=1.517
104 O     -10.054460000000      -1.891530000000       7.305010000000     R=1.517
105 O      -7.355660000000       6.536800000000       3.636340000000     R=1.517
106 O      -5.731430000000       6.536820000000       5.871900000000     R=1.517
107 O      -3.299730000000       7.931770000000       5.743180000000     R=1.517
108 O      -4.266970000000       9.743050000000       1.364000000000     R=1.517
109 O      -6.481810000000       7.931740000000       1.363420000000     R=1.517
110 O     -10.383190000000       0.462010000000       1.383060000000     R=1.517
111 O     -10.383190000000       0.462010000000      -1.383060000000     R=1.517
112 O      -0.021390000000       9.743090000000      -4.479550000000     R=1.517
113 O      -4.562910000000       5.122000000000       7.873810000000     R=1.517
114 O      -4.171310000000       3.126880000000       9.036950000000     R=1.517
115 O      -9.213120000000      -0.462180000000       4.984160000000     R=1.517
116 O       7.093760000000       4.381870000000      -9.534870000000     R=1.517
117 O      -8.686400000000      -3.127000000000      -4.859230000000     R=1.517
118 O      -6.991790000000       4.303320000000       6.857760000000     R=1.517
119 O      -8.682730000000       4.303300000000       4.530390000000     R=1.517
120 O      -9.914700000000       1.941440000000       3.638240000000     R=1.517
121 O       7.305630000000       3.126980000000      -6.759700000000     R=1.517
122 O      -6.481810000000       7.931740000000      -1.363420000000     R=1.517
123 O      -6.133960000000      -8.163260000000      -7.190370000000     R=1.517
124 O      -0.134590000000       4.381810000000     -11.883510000000     R=1.517
125 O      -4.266970000000       9.743050000000      -1.364000000000     R=1.517
126 O      -0.936730000000       5.122030000000      -9.052020000000     R=1.517
127 O      -4.171310000000       3.126880000000      -9.036950000000     R=1.517
128 O      11.965440000000       0.000110000000      -3.887810000000     R=1.517
129 O       9.883680000000      -3.126830000000       1.174560000000     R=1.517
130 O      -4.562910000000       5.122000000000      -7.873810000000     R=1.517
131 O      -0.706350000000       7.931790000000      -6.585820000000     R=1.517
132 O       1.185300000000       6.536880000000      -8.119280000000     R=1.517
133 O      -2.615870000000       9.743070000000      -3.636550000000     R=1.517
134 O      -2.546150000000       6.330080000000      -7.836050000000     R=1.517
135 O      -1.937180000000       3.126900000000      -9.762870000000     R=1.517
136 O      -5.731430000000       6.536820000000      -5.871900000000     R=1.517
137 O      -6.991790000000       4.303320000000      -6.857760000000     R=1.517
138 O      -8.682730000000       4.303300000000      -4.530390000000     R=1.517
139 O      -9.914700000000       1.941440000000      -3.638240000000     R=1.517
140 O      -0.396350000000      -1.941530000000      10.553690000000     R=1.517
141 O      -7.093760000000      -4.381870000000       9.534870000000     R=1.517
142 O      -0.616910000000      10.449660000000      -1.898370000000     R=1.517
143 O      -1.996160000000      10.449650000000       0.000000000000     R=1.517
144 O      -0.616910000000      10.449660000000       1.898370000000     R=1.517
145 O      -0.000110000000      12.578090000000       0.000000000000     R=1.517
146 O      -3.303020000000      -6.631830000000      10.165820000000     R=1.517
147 O      -2.615870000000       9.743070000000       3.636550000000     R=1.517
148 O       4.361510000000       4.303420000000      -8.768720000000     R=1.517
149 O      12.428040000000      -1.891330000000       0.000000000000     R=1.517
150 O      -1.625520000000      -4.303390000000       9.657700000000     R=1.517
151 O      -1.893210000000       0.462080000000      10.302390000000     R=1.517
152 O      -6.876140000000       4.381750000000      -9.693040000000     R=1.517
153 O      -6.665680000000      -6.330160000000      -4.842950000000     R=1.517
154 O       8.088130000000       6.536940000000      -1.381650000000     R=1.517
155 O       0.134590000000      -4.381810000000      11.883510000000     R=1.517
156 O     -12.428040000000       1.891330000000       0.000000000000     R=1.517
157 O      -8.898490000000       5.121960000000      -1.906400000000     R=1.517
158 O      -8.239370000000       6.330030000000      -0.000000000000     R=1.517
159 O      -8.898490000000       5.121960000000       1.906400000000     R=1.517
160 O      -9.883680000000       3.126830000000       1.174560000000     R=1.517
161 O      -9.883680000000       3.126830000000      -1.174560000000     R=1.517
162 O     -11.965440000000      -0.000110000000       3.887810000000     R=1.517
163 O      -9.188990000000       8.163130000000       2.211640000000     R=1.517
164 O       7.305630000000       3.126980000000       6.759700000000     R=1.517
165 H      -2.381640000000      10.564690000000       7.329660000000     R=1.350
166 O       1.187260000000      12.172820000000      -3.654340000000     R=1.517
167 O      -3.108680000000      12.172780000000      -2.258510000000     R=1.517
168 O      -2.079810000000      10.557530000000      -6.400710000000     R=1.517
169 O      -4.943000000000       8.163170000000      -8.055750000000     R=1.517
170 O      -0.736210000000       8.163200000000      -9.422620000000     R=1.517
171 O      -3.412540000000       5.523510000000     -10.502580000000     R=1.517
172 O      -7.395050000000      -0.000070000000     -10.178410000000     R=1.517
173 O      -6.524000000000       1.941470000000      -8.305140000000     R=1.517
174 O       2.615870000000      -9.743070000000      -3.636550000000     R=1.517
175 O      -7.395050000000      -0.000070000000      10.178410000000     R=1.517
176 O      -3.412540000000       5.523510000000      10.502580000000     R=1.517
177 O      -4.943000000000       8.163170000000       8.055750000000     R=1.517
178 O      -3.840490000000       1.891410000000      11.819750000000     R=1.517
179 O      -1.614760000000     -10.449680000000       1.173260000000     R=1.517
180 O     -11.343500000000       4.381710000000       3.544240000000     R=1.517
181 O     -11.043110000000       5.523440000000      -0.000000000000     R=1.517
182 O      -8.319490000000      -5.122110000000      -3.688060000000     R=1.517
183 O       0.396350000000       1.941530000000     -10.553690000000     R=1.517
184 O     -11.343500000000       4.381710000000      -3.544240000000     R=1.517
185 O     -11.965440000000      -0.000110000000      -3.887810000000     R=1.517
186 O     -10.159620000000      -1.941620000000      -2.884300000000     R=1.517
187 O       3.303020000000       6.631830000000     -10.165820000000     R=1.517
188 O      -9.188990000000       8.163130000000      -2.211640000000     R=1.517
189 O      -6.876140000000       4.381750000000       9.693040000000     R=1.517
190 O      -8.647630000000       6.631720000000       6.282820000000     R=1.517
191 O      -0.021390000000       9.743090000000       4.479550000000     R=1.517
192 O       8.686400000000       3.127000000000       4.859230000000     R=1.517
193 O      -4.523950000000       0.462060000000       9.447610000000     R=1.517
194 O      -6.730190000000      10.557490000000      -0.000000000000     R=1.517
195 O       9.188990000000      -8.163130000000      -2.211640000000     R=1.517
196 O       7.395050000000       0.000070000000      10.178410000000     R=1.517
197 O       1.625520000000       4.303390000000      -9.657700000000     R=1.517
198 O       3.842290000000      12.172840000000      -0.000000000000     R=1.517
199 O      -9.687300000000      -4.303470000000      -1.438400000000     R=1.517
200 O      -7.093760000000      -4.381870000000      -9.534870000000     R=1.517
201 O      11.343500000000      -4.381710000000      -3.544240000000     R=1.517
202 O       7.093760000000       4.381870000000       9.534870000000     R=1.517
203 O     -10.159620000000      -1.941620000000       2.884300000000     R=1.517
204 O      -8.933980000000      -5.523620000000      -6.490950000000     R=1.517
205 O      11.043110000000      -5.523440000000      -0.000000000000     R=1.517
206 O       8.933980000000       5.523620000000       6.490950000000     R=1.517
207 O       9.914700000000      -1.941440000000       3.638240000000     R=1.517
208 O      -5.444680000000     -10.557600000000       3.955860000000     R=1.517
209 O       1.893210000000      -0.462080000000     -10.302390000000     R=1.517
210 O       8.682730000000      -4.303300000000       4.530390000000     R=1.517
211 O      -3.842290000000     -12.172840000000      -0.000000000000     R=1.517
212 O       4.523950000000      -0.462060000000      -9.447610000000     R=1.517
213 O     -11.260270000000      -4.381910000000      -3.800170000000     R=1.517
214 O      11.343500000000      -4.381710000000       3.544240000000     R=1.517
215 O      11.260270000000       4.381910000000       3.800170000000     R=1.517
216 O      11.965440000000       0.000110000000       3.887810000000     R=1.517
217 O       0.736210000000      -8.163200000000       9.422620000000     R=1.517
218 O      11.260270000000       4.381910000000      -3.800170000000     R=1.517
219 O      -8.733900000000      -8.163290000000      -3.611860000000     R=1.517
220 O       9.188990000000      -8.163130000000       2.211640000000     R=1.517
221 O       8.733900000000       8.163290000000       3.611860000000     R=1.517
222 O       0.134590000000      -4.381810000000     -11.883510000000     R=1.517
223 O       6.876140000000      -4.381750000000      -9.693040000000     R=1.517
224 O      -0.134590000000       4.381810000000      11.883510000000     R=1.517
225 O      -3.303020000000      -6.631830000000     -10.165820000000     R=1.517
226 O       8.647630000000      -6.631720000000      -6.282820000000     R=1.517
227 O       3.303020000000       6.631830000000      10.165820000000     R=1.517
228 O      -1.187260000000     -12.172820000000       3.654340000000     R=1.517
229 O       9.687300000000       4.303470000000      -1.438400000000     R=1.517
230 O       1.996160000000     -10.449650000000       0.000000000000     R=1.517
231 O     -11.260270000000      -4.381910000000       3.800170000000     R=1.517
232 O      -6.078380000000      -5.122090000000      -6.772680000000     R=1.517
233 O      -5.444680000000     -10.557600000000      -3.955860000000     R=1.517
234 O       6.730190000000     -10.557490000000      -0.000000000000     R=1.517
235 O       5.444680000000      10.557600000000       3.955860000000     R=1.517
236 O       8.898490000000      -5.121960000000      -1.906400000000     R=1.517
237 O       5.882620000000       1.941580000000      -8.771100000000     R=1.517
238 O       5.444680000000      10.557600000000      -3.955860000000     R=1.517
239 O       6.078380000000       5.122090000000       6.772680000000     R=1.517
240 O      -5.882620000000      -1.941580000000       8.771100000000     R=1.517
241 O       6.133960000000       8.163260000000       7.190370000000     R=1.517
242 O       5.731430000000      -6.536820000000       5.871900000000     R=1.517
243 O       1.614760000000      10.449680000000       1.173260000000     R=1.517
244 O       6.133960000000       8.163260000000      -7.190370000000     R=1.517
245 O      -8.088130000000      -6.536940000000       1.381650000000     R=1.517
246 Mo      -5.252590000000      -7.009720000000      -6.262400000000     R=1.992
247 Mo       7.930490000000      -7.009600000000      -1.978960000000     R=1.992
248 Mo       5.252590000000       7.009720000000       6.262400000000     R=1.992
249 Mo      -3.316260000000       1.592130000000     -10.206370000000     R=1.992
250 Mo       8.682050000000       1.592240000000      -6.307880000000     R=1.992
251 Mo       3.316260000000      -1.592130000000      10.206370000000     R=1.992
252 Mo       3.316260000000      -1.592130000000     -10.206370000000     R=1.992
253 Mo      -7.579000000000      -7.009740000000       3.060380000000     R=1.992
254 Mo       4.332800000000      -7.009630000000       6.930760000000     R=1.992
255 Mo       7.579000000000       7.009740000000      -3.060380000000     R=1.992
256 Mo      -6.034660000000      -3.704730000000      -8.358000000000     R=1.992
257 Mo       9.794900000000      -3.704590000000      -3.214660000000     R=1.992
258 Mo       6.034660000000       3.704730000000       8.358000000000     R=1.992
259 Mo       2.942990000000      -4.755780000000      -9.057470000000     R=1.992
260 Mo       0.000100000000     -10.875640000000      -0.000000000000     R=1.992
261 Mo      -9.813720000000      -3.704770000000      -3.156560000000     R=1.992
262 Mo       9.794900000000      -3.704590000000       3.214660000000     R=1.992
263 Mo       9.813720000000       3.704770000000       3.156560000000     R=1.992
264 Mo      -9.813720000000      -3.704770000000       3.156560000000     R=1.992
265 Mo       6.084140000000      -3.704630000000       8.322090000000     R=1.992
266 Mo       9.813720000000       3.704770000000      -3.156560000000     R=1.992
267 Mo      -7.704700000000      -4.755880000000       5.597820000000     R=1.992
268 Mo       2.942990000000      -4.755780000000       9.057470000000     R=1.992
269 Mo       7.704700000000       4.755880000000      -5.597820000000     R=1.992
270 Mo       6.034660000000       3.704730000000      -8.358000000000     R=1.992
271 Mo       0.030510000000       3.704680000000     -10.308860000000     R=1.992
272 Mo      -6.034660000000      -3.704730000000       8.358000000000     R=1.992
273 Mo      -0.030510000000      -3.704680000000     -10.308860000000     R=1.992
274 Mo       6.084140000000      -3.704630000000      -8.322090000000     R=1.992
275 Mo       0.030510000000       3.704680000000      10.308860000000     R=1.992
276 Mo      -8.682050000000      -1.592240000000      -6.307880000000     R=1.992
277 Mo      10.731620000000      -1.592060000000      -0.000000000000     R=1.992
278 Mo       8.682050000000       1.592240000000       6.307880000000     R=1.992
279 Mo      -7.704700000000      -4.755880000000      -5.597820000000     R=1.992
280 Mo       9.523620000000      -4.755730000000       0.000000000000     R=1.992
281 Mo       7.704700000000       4.755880000000       5.597820000000     R=1.992
282 Mo      -1.045810000000     -10.512780000000      -3.218940000000     R=1.992
283 Mo       2.738280000000     -10.512750000000      -1.989410000000     R=1.992
284 Mo       1.045810000000      10.512780000000       3.218940000000     R=1.992
285 Mo      -7.579000000000      -7.009740000000      -3.060380000000     R=1.992
286 Mo       7.930490000000      -7.009600000000       1.978960000000     R=1.992
287 Mo       7.579000000000       7.009740000000       3.060380000000     R=1.992
288 Mo      -5.252590000000      -7.009720000000       6.262400000000     R=1.992
289 Mo       0.568600000000      -7.009660000000       8.153820000000     R=1.992
290 Mo       5.252590000000       7.009720000000      -6.262400000000     R=1.992
291 Mo      -1.045810000000     -10.512780000000       3.218940000000     R=1.992
292 Mo       0.568600000000      -7.009660000000      -8.153820000000     R=1.992
293 Mo       4.332800000000      -7.009630000000      -6.930760000000     R=1.992
294 Mo      -0.568600000000       7.009660000000       8.153820000000     R=1.992
295 Mo      -3.384500000000     -10.512800000000       0.000000000000     R=1.992
296 Mo       2.738280000000     -10.512750000000       1.989410000000     R=1.992
297 Mo       3.384500000000      10.512800000000       0.000000000000     R=1.992
298 Fe      -4.383090000000      -8.894430000000      -3.184560000000     R=1.858
299 Fe       5.417980000000      -8.894340000000       0.000000000000     R=1.858
300 Fe       4.383090000000       8.894430000000       3.184560000000     R=1.858
301 Fe      -8.914720000000      -5.391560000000       0.000000000000     R=1.858
302 Fe       7.212250000000      -5.391420000000       5.239970000000     R=1.858
303 Fe       8.914720000000       5.391560000000       0.000000000000     R=1.858
304 Fe      -6.161130000000      -0.000050000000      -8.480060000000     R=1.858
305 Fe       9.968910000000       0.000090000000      -3.239100000000     R=1.858
306 Fe       6.161130000000       0.000050000000       8.480060000000     R=1.858
307 Fe       2.754770000000       5.391500000000      -8.478450000000     R=1.858
308 Fe      -4.383090000000      -8.894430000000       3.184560000000     R=1.858
309 Fe       1.674300000000      -8.894380000000       5.152730000000     R=1.858
310 Fe       4.383090000000       8.894430000000      -3.184560000000     R=1.858
311 Fe       1.674300000000      -8.894380000000      -5.152730000000     R=1.858
312 Fe      -2.754770000000      -5.391500000000      -8.478450000000     R=1.858
313 Fe       7.212250000000      -5.391420000000      -5.239970000000     R=1.858
314 Fe       2.754770000000       5.391500000000       8.478450000000     R=1.858
315 Fe       0.000000000000       0.000000000000     -10.481940000000     R=1.858
316 Fe       6.161130000000       0.000050000000      -8.480060000000     R=1.858
317 Fe       0.000000000000      -0.000000000000      10.481940000000     R=1.858
318 Fe       9.968910000000       0.000090000000       3.239100000000     R=1.858
319 O      -8.088130000000      -6.536940000000      -1.381650000000     R=1.517
320 O       7.355660000000      -6.536800000000       3.636340000000     R=1.517
321 O       8.088130000000       6.536940000000       1.381650000000     R=1.517
322 O      -9.687300000000      -4.303470000000       1.438400000000     R=1.517
323 O      -0.396350000000      -1.941530000000     -10.553690000000     R=1.517
324 O       6.524000000000      -1.941470000000      -8.305140000000     R=1.517
325 O       0.396350000000       1.941530000000      10.553690000000     R=1.517
326 O       2.079810000000     -10.557530000000      -6.400710000000     R=1.517
327 O      -1.893210000000       0.462080000000     -10.302390000000     R=1.517
328 O       7.587230000000       0.462170000000      -7.222010000000     R=1.517
329 O       1.893210000000      -0.462080000000      10.302390000000     R=1.517
330 O     -10.688920000000      -6.631900000000      -0.000000000000     R=1.517
331 O       8.647630000000      -6.631720000000       6.282820000000     R=1.517
332 O      10.688920000000       6.631900000000      -0.000000000000     R=1.517
333 O      -6.045160000000      -7.931850000000       2.706840000000     R=1.517
334 O       3.299730000000      -7.931770000000       5.743180000000     R=1.517
335 O       6.045160000000       7.931850000000      -2.706840000000     R=1.517
336 O       2.546150000000      -6.330080000000      -7.836050000000     R=1.517
337 O      -1.187260000000     -12.172820000000      -3.654340000000     R=1.517
338 O       3.108680000000     -12.172780000000      -2.258510000000     R=1.517
339 O       1.187260000000      12.172820000000       3.654340000000     R=1.517
340 O       8.239370000000      -6.330030000000      -0.000000000000     R=1.517
341 O       6.665680000000       6.330160000000       4.842950000000     R=1.517
342 O       0.000110000000     -12.578090000000       0.000000000000     R=1.517
343 O      -3.840490000000       1.891410000000     -11.819750000000     R=1.517
344 O      10.054460000000       1.891530000000      -7.305010000000     R=1.517
345 O       3.840490000000      -1.891410000000      11.819750000000     R=1.517
346 O      -3.813360000000      -6.536900000000      -7.265370000000     R=1.517
347 O       7.355660000000      -6.536800000000      -3.636340000000     R=1.517
348 O       3.813360000000       6.536900000000       7.265370000000     R=1.517
349 O      -1.185300000000      -6.536880000000      -8.119280000000     R=1.517
350 O       5.731430000000      -6.536820000000      -5.871900000000     R=1.517
351 O       1.185300000000       6.536880000000       8.119280000000     R=1.517
352 O       0.706350000000      -7.931790000000      -6.585820000000     R=1.517
353 O       3.299730000000      -7.931770000000      -5.743180000000     R=1.517
354 O      -0.706350000000       7.931790000000       6.585820000000     R=1.517
355 O      -2.650150000000      -9.743110000000      -3.611510000000     R=1.517
356 O       4.266970000000      -9.743050000000      -1.364000000000     R=1.517
357 O       2.650150000000       9.743110000000       3.611510000000     R=1.517
358 O      -4.442370000000      -7.931840000000      -4.912900000000     R=1.517
359 O       6.481810000000      -7.931740000000      -1.363420000000     R=1.517
360 O       4.442370000000       7.931840000000       4.912900000000     R=1.517
361 O      -7.587230000000      -0.462170000000      -7.222010000000     R=1.517
362 O      10.383190000000      -0.462010000000      -1.383060000000     R=1.517
363 O       7.587230000000       0.462170000000       7.222010000000     R=1.517
364 O      -9.213120000000      -0.462180000000      -4.984160000000     R=1.517
365 O      10.383190000000      -0.462010000000       1.383060000000     R=1.517
366 O       9.213120000000       0.462180000000       4.984160000000     R=1.517
367 O      -2.650150000000      -9.743110000000       3.611510000000     R=1.517
368 O       0.021390000000      -9.743090000000       4.479550000000     R=1.517
369 O       2.650150000000       9.743110000000      -3.611510000000     R=1.517
370 O       0.936730000000      -5.122030000000      -9.052020000000     R=1.517
371 O       4.562910000000      -5.122000000000      -7.873810000000     R=1.517
372 O      -0.936730000000       5.122030000000       9.052020000000     R=1.517
373 O       1.937180000000      -3.126900000000      -9.762870000000     R=1.517
374 O       4.171310000000      -3.126880000000      -9.036950000000     R=1.517
375 O      -1.937180000000       3.126900000000       9.762870000000     R=1.517
376 O      -4.523950000000       0.462060000000      -9.447610000000     R=1.517
377 O       9.213120000000       0.462180000000      -4.984160000000     R=1.517
378 O       4.523950000000      -0.462060000000       9.447610000000     R=1.517
379 O       8.319490000000       5.122110000000       3.688060000000     R=1.517
380 O       8.733900000000       8.163290000000      -3.611860000000     R=1.517
381 O      -1.614760000000     -10.449680000000      -1.173260000000     R=1.517
382 O       6.524000000000      -1.941470000000       8.305140000000     R=1.517
383 O       9.687300000000       4.303470000000       1.438400000000     R=1.517
384 O       8.933980000000       5.523620000000      -6.490950000000     R=1.517
385 O      -1.625520000000      -4.303390000000      -9.657700000000     R=1.517
386 O       6.991790000000      -4.303320000000      -6.857760000000     R=1.517
387 O       1.625520000000       4.303390000000       9.657700000000     R=1.517
388 O      -4.361510000000      -4.303420000000      -8.768720000000     R=1.517
389 O       8.682730000000      -4.303300000000      -4.530390000000     R=1.517
390 O       4.361510000000       4.303420000000       8.768720000000     R=1.517
391 O      -5.882620000000      -1.941580000000      -8.771100000000     R=1.517
392 O       9.914700000000      -1.941440000000      -3.638240000000     R=1.517
393 O       5.882620000000       1.941580000000       8.771100000000     R=1.517
394 O       8.898490000000      -5.121960000000       1.906400000000     R=1.517
395 O       0.616910000000     -10.449660000000      -1.898370000000     R=1.517
396 O       1.614760000000      10.449680000000      -1.173260000000     R=1.517
397 O      -6.045160000000      -7.931850000000      -2.706840000000     R=1.517
398 O       6.481810000000      -7.931740000000       1.363420000000     R=1.517
399 O       6.045160000000       7.931850000000       2.706840000000     R=1.517
400 O      -7.305630000000      -3.126980000000      -6.759700000000     R=1.517
401 O     -10.054460000000      -1.891530000000      -7.305010000000     R=1.517
402 O      10.159620000000       1.941620000000       2.884300000000     R=1.517
403 O       9.883680000000      -3.126830000000      -1.174560000000     R=1.517
404 O      -6.133960000000      -8.163260000000       7.190370000000     R=1.517
405 O      -4.361510000000      -4.303420000000       8.768720000000     R=1.517
406 O      -4.253630000000      -9.743130000000      -1.404510000000     R=1.517
407 O       4.266970000000      -9.743050000000       1.364000000000     R=1.517
408 O       4.253630000000       9.743130000000       1.404510000000     R=1.517
409 O      -6.078380000000      -5.122090000000       6.772680000000     R=1.517
410 O       0.936730000000      -5.122030000000       9.052020000000     R=1.517
411 O       6.078380000000       5.122090000000      -6.772680000000     R=1.517
412 O      -8.686400000000      -3.127000000000       4.859230000000     R=1.517
413 O       4.171310000000      -3.126880000000       9.036950000000     R=1.517
414 O       8.686400000000       3.127000000000      -4.859230000000     R=1.517
415 O       6.876140000000      -4.381750000000       9.693040000000     R=1.517
416 O      10.054460000000       1.891530000000       7.305010000000     R=1.517
417 O      -8.933980000000      -5.523620000000       6.490950000000     R=1.517
418 O       6.991790000000      -4.303320000000       6.857760000000     R=1.517
419 O       0.616910000000     -10.449660000000       1.898370000000     R=1.517
420 O       2.079810000000     -10.557530000000       6.400710000000     R=1.517
421 O      -8.319490000000      -5.122110000000       3.688060000000     R=1.517
422 O       4.562910000000      -5.122000000000       7.873810000000     R=1.517
423 O       8.319490000000       5.122110000000      -3.688060000000     R=1.517
424 O      -4.442370000000      -7.931840000000       4.912900000000     R=1.517
425 O       0.706350000000      -7.931790000000       6.585820000000     R=1.517
426 O       4.442370000000       7.931840000000      -4.912900000000     R=1.517
427 O      -3.813360000000      -6.536900000000       7.265370000000     R=1.517
428 O      -1.185300000000      -6.536880000000       8.119280000000     R=1.517
429 O       3.813360000000       6.536900000000      -7.265370000000     R=1.517
430 O      -4.253630000000      -9.743130000000       1.404510000000     R=1.517
431 O       2.615870000000      -9.743070000000       3.636550000000     R=1.517
432 O       4.253630000000       9.743130000000      -1.404510000000     R=1.517
433 O      -6.665680000000      -6.330160000000       4.842950000000     R=1.517
434 O       2.546150000000      -6.330080000000       7.836050000000     R=1.517
435 O       6.665680000000       6.330160000000      -4.842950000000     R=1.517
436 O      -7.305630000000      -3.126980000000       6.759700000000     R=1.517
437 O       1.937180000000      -3.126900000000       9.762870000000     R=1.517
438 O      -2.079810000000      10.557530000000       6.400710000000     R=1.517
439 H      -1.991460000000      11.492030000000       6.128780000000     R=1.350
440 H      -9.119310000000       7.239450000000       5.674310000000     R=1.350
441 H       2.578520000000       7.239550000000     -10.426380000000     R=1.350
442 H      -8.046000000000       0.688860000000     -10.415310000000     R=1.350
443 H     -12.391910000000       0.688820000000      -4.433690000000     R=1.350
444 H       5.213350000000      11.492100000000      -3.787790000000     R=1.350
445 H      -9.119310000000       7.239450000000      -5.674310000000     R=1.350
446 H      -1.991460000000      11.492030000000      -6.128780000000     R=1.350
447 H      -6.444280000000      11.491990000000      -0.000000000000     R=1.350
448 H      -7.706950000000      10.564640000000      -0.000000000000     R=1.350
449 H      -2.381640000000      10.564690000000      -7.329660000000     R=1.350
450 H      -8.214650000000       7.239460000000      -6.919460000000     R=1.350
451 H      -7.419190000000      -0.689000000000     -10.870700000000     R=1.350
452 H       4.042290000000       7.239570000000      -9.950770000000     R=1.350
453 H      -8.214650000000       7.239460000000       6.919460000000     R=1.350
454 H     -12.631300000000      -0.689040000000      -3.696850000000     R=1.350
455 H       6.234890000000      10.564770000000      -4.529980000000     R=1.350
456 H     -12.631300000000      -0.689040000000       3.696850000000     R=1.350
457 H       6.234890000000      10.564770000000       4.529980000000     R=1.350
458 H      -0.387370000000      -0.688930000000     -13.155480000000     R=1.350
459 H      -5.213350000000     -11.492100000000      -3.787790000000     R=1.350
460 H      12.391910000000      -0.688820000000      -4.433690000000     R=1.350
461 H      -0.387370000000      -0.688930000000      13.155480000000     R=1.350
462 H      -5.213350000000     -11.492100000000       3.787790000000     R=1.350
463 H      12.391910000000      -0.688820000000       4.433690000000     R=1.350
464 H       8.046000000000      -0.688860000000      10.415310000000     R=1.350
465 H      -2.578520000000      -7.239550000000      10.426380000000     R=1.350
466 H       9.119310000000      -7.239450000000      -5.674310000000     R=1.350
467 H       1.991460000000     -11.492030000000      -6.128780000000     R=1.350
468 H       7.706950000000     -10.564640000000      -0.000000000000     R=1.350
469 H       6.444280000000     -11.491990000000      -0.000000000000     R=1.350
470 H       1.991460000000     -11.492030000000       6.128780000000     R=1.350
471 H       9.119310000000      -7.239450000000       5.674310000000     R=1.350
472 H       8.214650000000      -7.239460000000       6.919460000000     R=1.350
473 H       2.381640000000     -10.564690000000       7.329660000000     R=1.350
474 H      12.631300000000       0.689040000000       3.696850000000     R=1.350
475 H      -6.234890000000     -10.564770000000       4.529980000000     R=1.350
476 H       2.381640000000     -10.564690000000      -7.329660000000     R=1.350
477 H       8.214650000000      -7.239460000000      -6.919460000000     R=1.350
478 H      -4.042290000000      -7.239570000000       9.950770000000     R=1.350
479 H       7.419190000000       0.689000000000      10.870700000000     R=1.350
480 H      -6.234890000000     -10.564770000000      -4.529980000000     R=1.350
481 H      12.631300000000       0.689040000000      -3.696850000000     R=1.350
482 H       0.387370000000       0.688930000000      13.155480000000     R=1.350
483 H       5.213350000000      11.492100000000       3.787790000000     R=1.350
484 H     -12.391910000000       0.688820000000       4.433690000000     R=1.350
485 H       0.387370000000       0.688930000000     -13.155480000000     R=1.350
486 H       2.578520000000       7.239550000000      10.426380000000     R=1.350
487 H      -8.046000000000       0.688860000000      10.415310000000     R=1.350
488 H       7.419190000000       0.689000000000     -10.870700000000     R=1.350
489 H      -4.042290000000      -7.239570000000      -9.950770000000     R=1.350
490 H     -10.712840000000      -7.239630000000      -0.769550000000     R=1.350
491 H      10.712840000000       7.239630000000      -0.769550000000     R=1.350
492 H      -7.419190000000      -0.689000000000      10.870700000000     R=1.350
493 H       4.042290000000       7.239570000000       9.950770000000     R=1.350
494 H      10.712840000000       7.239630000000       0.769550000000     R=1.350
495 H     -10.712840000000      -7.239630000000       0.769550000000     R=1.350
496 H      -2.578520000000      -7.239550000000     -10.426380000000     R=1.350
497 H       8.046000000000      -0.688860000000     -10.415310000000     R=1.350
498 H       0.727370000000      -0.281100000000       7.711960000000     R=1.350
499 O       0.000000000000      -0.000000000000       8.297480000000     R=1.517
500 H      -0.727370000000       0.281100000000       7.711960000000     R=1.350
501 O      -3.229360000000      -7.214700000000      -2.346310000000     R=1.517
502 O       3.991840000000      -7.214630000000       0.000000000000     R=1.517
503 O       5.783010000000      -4.113640000000       4.201580000000     R=1.517
504 O      -7.148110000000      -4.113750000000      -0.000000000000     R=1.517
505 O      -4.877130000000      -0.000040000000       6.712800000000     R=1.517
506 O       1.233590000000      -7.214660000000      -3.796410000000     R=1.517
507 O       4.877130000000       0.000040000000       6.712800000000     R=1.517
508 O      -7.891370000000      -0.000070000000       2.564060000000     R=1.517
509 O      -1.233590000000       7.214660000000       3.796410000000     R=1.517
510 O      -4.877130000000      -0.000040000000      -6.712800000000     R=1.517
511 O       7.891370000000       0.000070000000      -2.564060000000     R=1.517
512 O       3.229360000000       7.214700000000       2.346310000000     R=1.517
513 O       0.000000000000       0.000000000000      -8.297480000000     R=1.517
514 O       4.877130000000       0.000040000000      -6.712800000000     R=1.517
515 O       7.148110000000       4.113750000000      -0.000000000000     R=1.517
516 O      -5.783010000000       4.113640000000      -4.201580000000     R=1.517
517 O      -3.991840000000       7.214630000000       0.000000000000     R=1.517
518 O      -1.233590000000       7.214660000000      -3.796410000000     R=1.517
519 O       3.229360000000       7.214700000000      -2.346310000000     R=1.517
520 O       2.208860000000       4.113710000000      -6.798290000000     R=1.517
521 O      -7.891370000000      -0.000070000000      -2.564060000000     R=1.517
522 O      -5.783010000000       4.113640000000       4.201580000000     R=1.517
523 O       2.208860000000       4.113710000000       6.798290000000     R=1.517
524 O      -2.208860000000      -4.113710000000      -6.798290000000     R=1.517
525 O       5.783010000000      -4.113640000000      -4.201580000000     R=1.517
526 O       7.891370000000       0.000070000000       2.564060000000     R=1.517
527 O      -3.229360000000      -7.214700000000       2.346310000000     R=1.517
528 O      -2.208860000000      -4.113710000000       6.798290000000     R=1.517
529 O       1.233590000000      -7.214660000000       3.796410000000     R=1.517
530 H      -3.807600000000      -6.624180000000      -1.820300000000     R=1.350
531 H       4.150470000000      -6.624110000000       0.765430000000     R=1.350
532 H       5.029580000000      -4.405250000000       3.654180000000     R=1.350
533 H      -6.216820000000      -4.405350000000      -0.000000000000     R=1.350
534 H      -3.944520000000       0.281070000000       6.666650000000     R=1.350
535 H       2.010580000000      -6.624130000000      -3.710740000000     R=1.350
536 H       5.121440000000       0.281160000000       5.811570000000     R=1.350
537 H      -7.559290000000       0.281040000000       1.691350000000     R=1.350
538 H      -7.109740000000      -0.281170000000       3.074900000000     R=1.350
539 H       3.944520000000      -0.281070000000       6.666650000000     R=1.350
540 H       0.554630000000      -6.624150000000      -4.183800000000     R=1.350
541 H       5.762620000000      -3.138780000000       4.186770000000     R=1.350
542 H       4.150470000000      -6.624110000000      -0.765430000000     R=1.350
543 H      -2.907780000000      -6.624180000000      -3.058800000000     R=1.350
544 H      -7.122920000000      -3.138890000000      -0.000000000000     R=1.350
545 H      -5.121440000000      -0.281160000000       5.811570000000     R=1.350
546 H      -5.029580000000       4.405250000000       3.654180000000     R=1.350
547 H      -7.109740000000      -0.281170000000      -3.074900000000     R=1.350
548 H       7.559290000000      -0.281040000000       1.691350000000     R=1.350
549 H       5.762620000000      -3.138780000000      -4.186770000000     R=1.350
550 H      -2.201080000000      -3.138850000000      -6.774330000000     R=1.350
551 H       1.921070000000       4.405310000000       5.912580000000     R=1.350
552 H       3.944520000000      -0.281070000000      -6.666650000000     R=1.350
553 H       6.216820000000       4.405350000000      -0.000000000000     R=1.350
554 H      -5.029580000000       4.405250000000      -3.654180000000     R=1.350
555 H      -4.150470000000       6.624110000000      -0.765430000000     R=1.350
556 H       3.807600000000       6.624180000000       1.820300000000     R=1.350
557 H       0.727370000000      -0.281100000000      -7.711960000000     R=1.350
558 H       7.109740000000       0.281170000000      -3.074900000000     R=1.350
559 H       7.559290000000      -0.281040000000      -1.691350000000     R=1.350
560 H      -5.121440000000      -0.281160000000      -5.811570000000     R=1.350
561 H      -2.010580000000       6.624130000000       3.710740000000     R=1.350
562 H      -0.554630000000       6.624150000000       4.183800000000     R=1.350
563 H      -3.944520000000       0.281070000000      -6.666650000000     R=1.350
564 H       7.122920000000       3.138890000000      -0.000000000000     R=1.350
565 H       5.121440000000       0.281160000000      -5.811570000000     R=1.350
566 H      -0.727370000000       0.281100000000      -7.711960000000     R=1.350
567 H       2.907780000000       6.624180000000       3.058800000000     R=1.350
568 H      -4.150470000000       6.624110000000       0.765430000000     R=1.350
569 H      -5.762620000000       3.138780000000      -4.186770000000     R=1.350
570 H      -7.559290000000       0.281040000000      -1.691350000000     R=1.350
571 H      -5.762620000000       3.138780000000       4.186770000000     R=1.350
572 H       2.201080000000       3.138850000000       6.774330000000     R=1.350
573 H      -1.921070000000      -4.405310000000      -5.912580000000     R=1.350
574 H       5.029580000000      -4.405250000000      -3.654180000000     R=1.350
575 H       7.109740000000       0.281170000000       3.074900000000     R=1.350
576 H      -2.907780000000      -6.624180000000       3.058800000000     R=1.350
577 H      -1.921070000000      -4.405310000000       5.912580000000     R=1.350
578 H       0.554630000000      -6.624150000000       4.183800000000     R=1.350
579 H      -2.201080000000      -3.138850000000       6.774330000000     R=1.350
580 H      -3.807600000000      -6.624180000000       1.820300000000     R=1.350
581 H       2.010580000000      -6.624130000000       3.710740000000     R=1.350
582 H       1.921070000000       4.405310000000      -5.912580000000     R=1.350
583 H       2.907780000000       6.624180000000      -3.058800000000     R=1.350
584 H      -0.554630000000       6.624150000000      -4.183800000000     R=1.350
585 H       2.201080000000       3.138850000000      -6.774330000000     R=1.350
586 H       3.807600000000       6.624180000000      -1.820300000000     R=1.350
587 H      -2.010580000000       6.624130000000      -3.710740000000     R=1.350
END

GUIBONDS
1 1 17 1.0
2 1 20 1.0
3 2 15 2.0
4 3 16 2.0
5 4 17 2.0
6 5 18 2.0
7 6 19 2.0
8 7 20 2.0
9 8 21 2.0
10 9 22 2.0
11 10 23 2.0
12 11 24 2.0
13 12 25 2.0
14 13 26 2.0
15 14 27 1.0
16 14 28 1.0
17 14 29 1.0
18 14 30 1.0
19 15 38 1.0
20 15 40 1.0
21 15 47 1.0
22 15 53 1.0
23 15 27 1.0
24 15 19 1.5
25 15 25 1.5
26 16 35 1.0
27 16 42 1.0
28 16 50 1.0
29 16 51 1.0
30 16 28 1.0
31 16 22 1.5
32 16 23 1.5
33 17 37 1.0
34 17 39 1.0
35 17 48 1.0
36 17 29 1.0
37 17 20 1.5
38 17 26 1.5
39 18 36 1.0
40 18 41 1.0
41 18 49 1.0
42 18 52 1.0
43 18 30 1.0
44 18 21 1.5
45 18 24 1.5
46 19 42 1.0
47 19 32 1.0
48 19 43 1.0
49 19 53 1.0
50 19 27 1.0
51 19 25 1.5
52 20 41 1.0
53 20 34 1.0
54 20 45 1.0
55 20 29 1.0
56 20 26 1.5
57 21 39 1.0
58 21 33 1.0
59 21 46 1.0
60 21 52 1.0
61 21 30 1.0
62 21 24 1.5
63 22 40 1.0
64 22 31 1.0
65 22 44 1.0
66 22 51 1.0
67 22 28 1.0
68 22 23 1.5
69 23 37 1.0
70 23 33 1.0
71 23 44 1.0
72 23 50 1.0
73 23 28 1.0
74 24 38 1.0
75 24 31 1.0
76 24 46 1.0
77 24 49 1.0
78 24 30 1.0
79 25 36 1.0
80 25 34 1.0
81 25 43 1.0
82 25 47 1.0
83 25 27 1.0
84 26 35 1.0
85 26 32 1.0
86 26 45 1.0
87 26 48 1.0
88 26 29 1.0
89 54 266 1.0
90 54 305 1.0
91 55 253 2.0
92 56 296 2.0
93 57 282 1.0
94 57 311 1.0
95 58 458 1.0
96 58 485 1.0
97 58 315 1.0
98 59 488 1.0
99 59 497 1.0
100 59 316 1.0
101 60 461 1.0
102 60 482 1.0
103 60 317 1.0
104 61 259 1.0
105 62 292 2.0
106 63 293 2.0
107 64 294 2.0
108 65 252 2.0
109 66 163 3
110 66 105 1.0
111 66 109 1.0
112 66 158 1.0
113 66 159 1.0
114 66 79 1.0
115 67 104 3
116 67 115 1.0
117 67 98 1.0
118 67 412 1.0
119 67 436 1.0
120 67 267 1.0
121 68 178 3
122 68 193 1.0
123 68 151 1.0
124 68 114 1.0
125 68 375 1.0
126 68 71 1.0
127 69 169 3
128 69 136 1.0
129 69 100 1.0
130 69 134 1.0
131 69 130 1.0
132 69 75 1.0
133 70 180 3
134 70 120 1.0
135 70 119 1.0
136 70 160 1.0
137 70 159 1.0
138 70 79 1.0
139 71 176 1.0
140 71 101 1.0
141 71 372 1.0
142 71 113 1.0
143 71 375 1.0
144 71 114 1.0
145 71 275 1.0
146 71 77 1.0
147 71 294 1.0
148 72 145 1.0
149 72 142 1.0
150 72 144 1.0
151 72 143 1.0
152 72 243 1.0
153 72 396 1.0
154 72 297 1.0
155 72 80 1.0
156 72 85 1.0
157 72 83 1.0
158 73 184 3
159 73 139 1.0
160 73 138 1.0
161 73 161 1.0
162 73 157 1.0
163 73 79 1.0
164 74 152 3
165 74 173 1.0
166 74 137 1.0
167 74 127 1.0
168 74 130 1.0
169 74 75 1.0
170 75 171 1.0
171 75 134 1.0
172 75 126 1.0
173 75 130 1.0
174 75 135 1.0
175 75 127 1.0
176 75 249 1.0
177 75 271 1.0
178 76 155 3
179 76 140 1.0
180 76 150 1.0
181 76 437 1.0
182 76 410 1.0
183 76 268 1.0
184 77 189 3
185 77 97 1.0
186 77 118 1.0
187 77 114 1.0
188 77 113 1.0
189 78 156 3
190 78 110 1.0
191 78 111 1.0
192 78 160 1.0
193 78 161 1.0
194 78 79 1.0
195 79 181 1.0
196 79 158 1.0
197 79 157 1.0
198 79 159 1.0
199 79 160 1.0
200 79 161 1.0
201 80 102 3
202 80 147 1.0
203 80 108 1.0
204 80 144 1.0
205 80 143 1.0
206 81 188 3
207 81 96 1.0
208 81 122 1.0
209 81 158 1.0
210 81 157 1.0
211 82 170 3
212 82 132 1.0
213 82 131 1.0
214 82 134 1.0
215 82 126 1.0
216 83 166 3
217 83 112 1.0
218 83 369 1.0
219 83 396 1.0
220 83 142 1.0
221 84 177 3
222 84 106 1.0
223 84 107 1.0
224 84 101 1.0
225 84 113 1.0
226 85 167 3
227 85 133 1.0
228 85 125 1.0
229 85 142 1.0
230 85 143 1.0
231 86 108 1.0
232 86 125 1.0
233 86 109 1.0
234 86 122 1.0
235 86 194 1.0
236 86 517 1.0
237 87 138 1.0
238 87 137 1.0
239 87 96 1.0
240 87 136 1.0
241 87 99 1.0
242 87 516 1.0
243 88 110 1.0
244 88 115 1.0
245 88 203 1.0
246 88 120 1.0
247 88 162 1.0
248 88 508 1.0
249 89 150 1.0
250 89 405 1.0
251 89 428 1.0
252 89 427 1.0
253 89 146 1.0
254 89 528 1.0
255 90 133 1.0
256 90 112 1.0
257 90 100 1.0
258 90 131 1.0
259 90 168 1.0
260 90 518 1.0
261 91 147 1.0
262 91 191 1.0
263 91 107 1.0
264 91 354 1.0
265 91 438 1.0
266 91 509 1.0
267 92 119 1.0
268 92 118 1.0
269 92 105 1.0
270 92 106 1.0
271 92 190 1.0
272 92 522 1.0
273 93 98 1.0
274 93 193 1.0
275 93 240 1.0
276 93 97 1.0
277 93 175 1.0
278 93 505 1.0
279 94 111 1.0
280 94 364 1.0
281 94 186 1.0
282 94 139 1.0
283 94 185 1.0
284 94 521 1.0
285 95 254 2.0
286 99 445 1.0
287 99 450 1.0
288 101 294 1.0
289 103 268 1.0
290 116 270 2.0
291 117 279 1.0
292 117 276 1.0
293 117 261 1.0
294 121 269 1.0
295 121 250 1.0
296 121 270 1.0
297 123 246 2.0
298 124 271 2.0
299 126 271 1.0
300 127 249 1.0
301 128 481 1.0
302 128 460 1.0
303 128 305 1.0
304 129 280 1.0
305 129 277 1.0
306 129 262 1.0
307 132 307 1.0
308 135 249 1.0
309 135 271 1.0
310 140 317 1.0
311 141 272 2.0
312 144 284 1.0
313 146 478 1.0
314 146 465 1.0
315 148 270 1.0
316 148 307 1.0
317 149 277 2.0
318 151 317 1.0
319 153 279 1.0
320 153 246 1.0
321 153 285 1.0
322 154 255 1.0
323 154 303 1.0
324 162 456 1.0
325 162 484 1.0
326 164 281 1.0
327 164 278 1.0
328 164 258 1.0
329 165 438 1.0
330 168 449 1.0
331 168 446 1.0
332 172 451 1.0
333 172 442 1.0
334 172 304 1.0
335 173 304 1.0
336 174 283 1.0
337 174 311 1.0
338 175 492 1.0
339 175 487 1.0
340 179 260 1.0
341 179 295 1.0
342 179 291 1.0
343 182 279 1.0
344 182 285 1.0
345 182 261 1.0
346 183 271 1.0
347 183 315 1.0
348 185 454 1.0
349 185 443 1.0
350 186 261 1.0
351 187 452 1.0
352 187 441 1.0
353 187 307 1.0
354 190 440 1.0
355 190 453 1.0
356 191 284 1.0
357 192 281 1.0
358 192 278 1.0
359 192 263 1.0
360 194 448 1.0
361 194 447 1.0
362 195 247 2.0
363 196 479 1.0
364 196 464 1.0
365 196 306 1.0
366 197 271 1.0
367 197 307 1.0
368 198 297 2.0
369 199 261 1.0
370 199 301 1.0
371 200 256 2.0
372 201 257 2.0
373 202 258 2.0
374 203 264 1.0
375 204 279 1.0
376 205 280 1.0
377 206 281 1.0
378 207 262 1.0
379 207 318 1.0
380 208 475 1.0
381 208 462 1.0
382 208 308 1.0
383 209 252 1.0
384 209 315 1.0
385 210 262 1.0
386 210 302 1.0
387 211 295 2.0
388 212 252 1.0
389 212 316 1.0
390 213 261 2.0
391 214 262 2.0
392 215 263 2.0
393 216 474 1.0
394 216 463 1.0
395 216 318 1.0
396 217 289 2.0
397 218 266 2.0
398 219 285 2.0
399 220 286 2.0
400 221 287 2.0
401 222 273 2.0
402 223 274 2.0
403 224 275 2.0
404 225 489 1.0
405 225 496 1.0
406 225 312 1.0
407 226 466 1.0
408 226 477 1.0
409 226 313 1.0
410 227 493 1.0
411 227 486 1.0
412 227 314 1.0
413 228 291 2.0
414 229 266 1.0
415 229 303 1.0
416 230 260 1.0
417 230 283 1.0
418 230 296 1.0
419 231 264 2.0
420 232 279 1.0
421 232 246 1.0
422 232 256 1.0
423 233 480 1.0
424 233 459 1.0
425 233 298 1.0
426 234 468 1.0
427 234 469 1.0
428 234 299 1.0
429 235 457 1.0
430 235 483 1.0
431 235 300 1.0
432 236 280 1.0
433 236 247 1.0
434 236 257 1.0
435 237 270 1.0
436 237 316 1.0
437 238 455 1.0
438 238 444 1.0
439 238 310 1.0
440 239 281 1.0
441 239 248 1.0
442 239 258 1.0
443 240 272 1.0
444 241 248 2.0
445 242 254 1.0
446 242 302 1.0
447 243 297 1.0
448 243 284 1.0
449 244 290 2.0
450 245 253 1.0
451 245 301 1.0
452 246 346 1.0
453 246 358 1.0
454 246 279 1.0
455 247 347 1.0
456 247 359 1.0
457 247 340 1.0
458 247 280 1.0
459 248 348 1.0
460 248 360 1.0
461 248 341 1.0
462 248 281 1.0
463 249 343 3
464 249 376 1.0
465 249 327 1.0
466 250 344 3
467 250 377 1.0
468 250 328 1.0
469 250 414 1.0
470 250 269 1.0
471 251 345 3
472 251 378 1.0
473 251 329 1.0
474 251 413 1.0
475 251 437 1.0
476 251 268 1.0
477 252 374 1.0
478 252 373 1.0
479 252 259 1.0
480 253 333 1.0
481 253 433 1.0
482 253 421 1.0
483 253 267 1.0
484 254 334 1.0
485 254 434 1.0
486 254 422 1.0
487 254 268 1.0
488 255 380 3
489 255 335 1.0
490 255 435 1.0
491 255 423 1.0
492 255 269 1.0
493 256 391 1.0
494 256 388 1.0
495 256 400 1.0
496 256 279 1.0
497 257 392 1.0
498 257 389 1.0
499 257 403 1.0
500 257 280 1.0
501 258 393 1.0
502 258 390 1.0
503 258 281 1.0
504 259 336 1.0
505 259 370 1.0
506 259 371 1.0
507 259 373 1.0
508 259 374 1.0
509 259 273 1.0
510 259 274 1.0
511 259 292 1.0
512 260 342 1.0
513 260 395 1.0
514 260 419 1.0
515 260 381 1.0
516 260 295 1.0
517 260 283 1.0
518 260 296 1.0
519 260 282 1.0
520 261 279 1.0
521 262 394 1.0
522 262 280 1.0
523 263 402 1.0
524 263 383 1.0
525 263 379 1.0
526 263 281 1.0
527 264 322 1.0
528 264 412 1.0
529 264 421 1.0
530 264 267 1.0
531 265 415 3
532 265 382 1.0
533 265 418 1.0
534 265 413 1.0
535 265 422 1.0
536 265 268 1.0
537 266 414 1.0
538 266 423 1.0
539 266 269 1.0
540 267 417 1.0
541 267 433 1.0
542 267 421 1.0
543 267 409 1.0
544 267 412 1.0
545 267 436 1.0
546 267 272 1.0
547 268 434 1.0
548 268 410 1.0
549 268 422 1.0
550 268 437 1.0
551 268 413 1.0
552 269 384 1.0
553 269 435 1.0
554 269 423 1.0
555 269 411 1.0
556 269 414 1.0
557 269 270 1.0
558 270 411 1.0
559 272 405 1.0
560 272 436 1.0
561 272 409 1.0
562 273 323 1.0
563 273 385 1.0
564 273 373 1.0
565 273 370 1.0
566 274 324 1.0
567 274 386 1.0
568 274 374 1.0
569 274 371 1.0
570 275 325 1.0
571 275 387 1.0
572 275 375 1.0
573 275 372 1.0
574 276 401 3
575 276 364 1.0
576 276 361 1.0
577 276 400 1.0
578 276 279 1.0
579 277 362 1.0
580 277 365 1.0
581 277 403 1.0
582 277 280 1.0
583 278 416 3
584 278 366 1.0
585 278 363 1.0
586 278 281 1.0
587 279 400 1.0
588 280 340 1.0
589 280 394 1.0
590 280 403 1.0
591 281 341 1.0
592 281 379 1.0
593 282 337 3
594 282 355 1.0
595 282 381 1.0
596 282 395 1.0
597 283 338 3
598 283 356 1.0
599 283 395 1.0
600 284 339 3
601 284 357 1.0
602 285 319 1.0
603 285 397 1.0
604 286 320 1.0
605 286 398 1.0
606 286 340 1.0
607 286 394 1.0
608 287 321 1.0
609 287 399 1.0
610 287 341 1.0
611 287 379 1.0
612 288 404 3
613 288 427 1.0
614 288 424 1.0
615 288 433 1.0
616 288 409 1.0
617 289 428 1.0
618 289 425 1.0
619 289 434 1.0
620 289 410 1.0
621 290 429 1.0
622 290 426 1.0
623 290 435 1.0
624 290 411 1.0
625 291 368 1.0
626 291 367 1.0
627 291 419 1.0
628 292 349 1.0
629 292 352 1.0
630 292 336 1.0
631 292 370 1.0
632 293 350 1.0
633 293 353 1.0
634 293 336 1.0
635 293 371 1.0
636 294 351 1.0
637 294 354 1.0
638 294 372 1.0
639 295 406 1.0
640 295 430 1.0
641 295 381 1.0
642 296 431 1.0
643 296 407 1.0
644 296 419 1.0
645 297 408 1.0
646 297 432 1.0
647 297 396 1.0
648 298 355 1.0
649 298 406 1.0
650 298 397 1.0
651 298 358 1.0
652 298 501 1.0
653 299 356 1.0
654 299 407 1.0
655 299 359 1.0
656 299 398 1.0
657 299 502 1.0
658 300 357 1.0
659 300 408 1.0
660 300 399 1.0
661 300 360 1.0
662 300 512 1.0
663 301 322 1.0
664 301 319 1.0
665 301 330 1.0
666 301 504 1.0
667 302 418 1.0
668 302 320 1.0
669 302 331 1.0
670 302 503 1.0
671 303 383 1.0
672 303 321 1.0
673 303 332 1.0
674 303 515 1.0
675 304 361 1.0
676 304 376 1.0
677 304 391 1.0
678 304 510 1.0
679 305 362 1.0
680 305 377 1.0
681 305 392 1.0
682 305 511 1.0
683 306 363 1.0
684 306 378 1.0
685 306 393 1.0
686 306 382 1.0
687 306 507 1.0
688 307 429 1.0
689 307 520 1.0
690 308 367 1.0
691 308 430 1.0
692 308 333 1.0
693 308 424 1.0
694 308 527 1.0
695 309 431 1.0
696 309 368 1.0
697 309 334 1.0
698 309 425 1.0
699 309 420 1.0
700 309 529 1.0
701 310 369 1.0
702 310 432 1.0
703 310 335 1.0
704 310 426 1.0
705 310 519 1.0
706 311 353 1.0
707 311 352 1.0
708 311 326 1.0
709 311 506 1.0
710 312 385 1.0
711 312 388 1.0
712 312 349 1.0
713 312 346 1.0
714 312 524 1.0
715 313 389 1.0
716 313 386 1.0
717 313 347 1.0
718 313 350 1.0
719 313 525 1.0
720 314 387 1.0
721 314 390 1.0
722 314 351 1.0
723 314 348 1.0
724 314 523 1.0
725 315 327 1.0
726 315 323 1.0
727 315 513 1.0
728 316 328 1.0
729 316 324 1.0
730 316 514 1.0
731 317 329 1.0
732 317 325 1.0
733 317 499 1.0
734 318 365 1.0
735 318 366 1.0
736 318 402 1.0
737 318 526 1.0
738 326 476 1.0
739 326 467 1.0
740 330 490 1.0
741 330 495 1.0
742 331 471 1.0
743 331 472 1.0
744 332 491 1.0
745 332 494 1.0
746 420 473 1.0
747 420 470 1.0
748 438 439 1.0
749 498 499 1.0
750 499 500 1.0
751 501 543 1.0
752 501 530 1.0
753 502 531 1.0
754 502 542 1.0
755 503 541 1.0
756 503 532 1.0
757 504 544 1.0
758 504 533 1.0
759 505 545 1.0
760 505 534 1.0
761 506 535 1.0
762 506 540 1.0
763 507 536 1.0
764 507 539 1.0
765 508 537 1.0
766 508 538 1.0
767 509 561 1.0
768 509 562 1.0
769 510 560 1.0
770 510 563 1.0
771 511 559 1.0
772 511 558 1.0
773 512 567 1.0
774 512 556 1.0
775 513 557 1.0
776 513 566 1.0
777 514 565 1.0
778 514 552 1.0
779 515 564 1.0
780 515 553 1.0
781 516 569 1.0
782 516 554 1.0
783 517 555 1.0
784 517 568 1.0
785 518 587 1.0
786 518 584 1.0
787 519 583 1.0
788 519 586 1.0
789 520 585 1.0
790 520 582 1.0
791 521 570 1.0
792 521 547 1.0
793 522 571 1.0
794 522 546 1.0
795 523 572 1.0
796 523 551 1.0
797 524 550 1.0
798 524 573 1.0
799 525 549 1.0
800 525 574 1.0
801 526 548 1.0
802 526 575 1.0
803 527 576 1.0
804 527 580 1.0
805 528 579 1.0
806 528 577 1.0
807 529 581 1.0
808 529 578 1.0
END

SOLVATION
    Surf Delley
    Solv name=Water cav0=0.0 cav1=0.0067639
    Charged method=CONJ
    C-Mat POT
    SCF VAR ALL 
    CSMRSP
END

CHARGE 9.0 156

UNRESTRICTED

BASIS
type TZP
core Large
createoutput None
END

XC
gga opbe 
END

RELATIVISTIC Scalar ZORA



NOPRINT LOGFILE

eor









