-
Notifications
You must be signed in to change notification settings - Fork 1
/
Copy pathout_DDB
388 lines (379 loc) · 22.7 KB
/
out_DDB
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
**** DERIVATIVE DATABASE ****
+DDB, Version number 20230401
Generated by mrgddb on: Thu Feb 20 17:58:25 2025
usepaw 0
natom 2
nkpt 14
nsppol 1
nsym 48
ntypat 2
occopt 1
nband 5
acell 0.76750000000000D+01 0.76750000000000D+01 0.76750000000000D+01
amu 0.69410000000000D+01 0.18998403200000D+02
dilatmx 0.10000000000000D+01
ecut 0.30000000000000D+02
ecutsm 0.00000000000000D+00
intxc 0
iscf 7
ixc 11
kpt 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.33333333333333D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.33333333333333D+00 0.00000000000000D+00
0.33333333333333D+00 0.33333333333333D+00 0.00000000000000D+00
-0.33333333333333D+00 0.33333333333333D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.33333333333333D+00
0.33333333333333D+00 0.00000000000000D+00 0.33333333333333D+00
-0.33333333333333D+00 0.00000000000000D+00 0.33333333333333D+00
0.00000000000000D+00 0.33333333333333D+00 0.33333333333333D+00
0.33333333333333D+00 0.33333333333333D+00 0.33333333333333D+00
-0.33333333333333D+00 0.33333333333333D+00 0.33333333333333D+00
0.00000000000000D+00 -0.33333333333333D+00 0.33333333333333D+00
0.33333333333333D+00 -0.33333333333333D+00 0.33333333333333D+00
-0.33333333333333D+00 -0.33333333333333D+00 0.33333333333333D+00
kptnrm 0.10000000000000D+01
ngfft 30 30 30
nspden 1
nspinor 1
occ 0.20000000000000D+01 0.20000000000000D+01 0.20000000000000D+01
0.20000000000000D+01 0.20000000000000D+01
rprim 0.00000000000000D+00 0.50000000000000D+00 0.50000000000000D+00
0.50000000000000D+00 0.00000000000000D+00 0.50000000000000D+00
0.50000000000000D+00 0.50000000000000D+00 0.00000000000000D+00
dfpt_sciss 0.00000000000000D+00
spinat 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
symafm 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1
symrel 1 0 0 0 1 0 0 0 1
-1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0
0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0
1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1
0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1
1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0
0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0
-1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1
0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0
1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1
0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1
-1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0
0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1
-1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0
0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0
1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1
0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0
-1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0
0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1
1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0
0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1
-1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1
0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0
1 -1 0 1 0 -1 1 0 0
tnons 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
tolwfr 0.10000000000000D+01
tphysel 0.00000000000000D+00
tsmear 0.10000000000000D-01
typat 1 2
wtk 0.37037037037037D-01 0.74074074074074D-01 0.74074074074074D-01
0.74074074074074D-01 0.74074074074074D-01 0.74074074074074D-01
0.74074074074074D-01 0.74074074074074D-01 0.74074074074074D-01
0.74074074074074D-01 0.74074074074074D-01 0.74074074074074D-01
0.74074074074074D-01 0.74074074074074D-01
xred 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.50000000000000D+00 0.50000000000000D+00 0.50000000000000D+00
znucl 0.30000000000000D+01 0.90000000000000D+01
zion 0.30000000000000D+01 0.70000000000000D+01
Description of the potentials (KB energies)
vrsio8 (for pseudopotentials)=100401
usepaw = 0
dimekb = 5 lmnmax= 5
Atom type= 1 pspso= 0 nekb= 4
iln lpsang iproj ekb(:)
1 0 1 -4.9515441E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00
2 0 2 0.0000000E+00 -1.5447970E+00 0.0000000E+00 0.0000000E+00
3 1 1 0.0000000E+00 0.0000000E+00 -2.2506616E+00 0.0000000E+00
4 1 2 0.0000000E+00 0.0000000E+00 0.0000000E+00 -4.7468538E-01
Atom type= 2 pspso= 0 nekb= 5
iln lpsang iproj ekb(:)
1 0 1 6.5194028E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00
0.0000000E+00
2 0 2 0.0000000E+00 1.0700937E+00 0.0000000E+00 0.0000000E+00
0.0000000E+00
3 1 1 0.0000000E+00 0.0000000E+00 -3.9556287E+00 0.0000000E+00
0.0000000E+00
4 1 2 0.0000000E+00 0.0000000E+00 0.0000000E+00 -1.2919305E+00
0.0000000E+00
5 2 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00
-2.4415028E+00
**** Database of total energy derivatives ****
Number of data blocks= 4
2nd derivatives (non-stat.) - # elements : 81
qpt 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.0
1 1 1 1 0.36172263602293D+00 0.00000000000000D+00
2 1 1 1 0.18086131801113D+00 0.00000000000000D+00
3 1 1 1 0.18086131801186D+00 0.00000000000000D+00
1 2 1 1 -0.35545125421620D+00 0.00000000000000D+00
2 2 1 1 -0.17772562710810D+00 0.00000000000000D+00
3 2 1 1 -0.17772562710810D+00 0.00000000000000D+00
1 4 1 1 -0.12192106741914D+02 0.00000000000000D+00
2 4 1 1 -0.55886386826891D-16 0.00000000000000D+00
3 4 1 1 -0.54794402539203D-16 0.00000000000000D+00
1 1 2 1 0.18086131801113D+00 0.00000000000000D+00
2 1 2 1 0.36172263602384D+00 0.00000000000000D+00
3 1 2 1 0.18086131801158D+00 0.00000000000000D+00
1 2 2 1 -0.17772562710811D+00 0.00000000000000D+00
2 2 2 1 -0.35545125421621D+00 0.00000000000000D+00
3 2 2 1 -0.17772562710810D+00 0.00000000000000D+00
1 4 2 1 0.00000000000000D+00 0.00000000000000D+00
2 4 2 1 -0.12192106741914D+02 0.00000000000000D+00
3 4 2 1 -0.17786968385031D-16 0.00000000000000D+00
1 1 3 1 0.18086131801181D+00 0.00000000000000D+00
2 1 3 1 0.18086131801152D+00 0.00000000000000D+00
3 1 3 1 0.36172263602214D+00 0.00000000000000D+00
1 2 3 1 -0.17772562710811D+00 0.00000000000000D+00
2 2 3 1 -0.17772562710809D+00 0.00000000000000D+00
3 2 3 1 -0.35545125421618D+00 0.00000000000000D+00
1 4 3 1 0.74014868308344D-16 0.00000000000000D+00
2 4 3 1 0.54452889442782D-16 0.00000000000000D+00
3 4 3 1 -0.12192106741914D+02 0.00000000000000D+00
1 1 1 2 -0.35544316834126D+00 0.00000000000000D+00
2 1 1 2 -0.17772158417063D+00 0.00000000000000D+00
3 1 1 2 -0.17772158417063D+00 0.00000000000000D+00
1 2 1 2 0.36034501303084D+00 0.00000000000000D+00
2 2 1 2 0.18017250651678D+00 0.00000000000000D+00
3 2 1 2 0.18017250651678D+00 0.00000000000000D+00
1 4 1 2 -0.51050126703872D+02 0.00000000000000D+00
2 4 1 2 0.10513937629952D-15 0.00000000000000D+00
3 4 1 2 -0.51134814337111D-16 0.00000000000000D+00
1 1 2 2 -0.17772158417062D+00 0.00000000000000D+00
2 1 2 2 -0.35544316834126D+00 0.00000000000000D+00
3 1 2 2 -0.17772158417063D+00 0.00000000000000D+00
1 2 2 2 0.18017250651678D+00 0.00000000000000D+00
2 2 2 2 0.36034501303220D+00 0.00000000000000D+00
3 2 2 2 0.18017250651701D+00 0.00000000000000D+00
1 4 2 2 0.00000000000000D+00 0.00000000000000D+00
2 4 2 2 -0.51050126703872D+02 0.00000000000000D+00
3 4 2 2 -0.51134814337111D-16 0.00000000000000D+00
1 1 3 2 -0.17772158417062D+00 0.00000000000000D+00
2 1 3 2 -0.17772158417062D+00 0.00000000000000D+00
3 1 3 2 -0.35544316834125D+00 0.00000000000000D+00
1 2 3 2 0.18017250651633D+00 0.00000000000000D+00
2 2 3 2 0.18017250651610D+00 0.00000000000000D+00
3 2 3 2 0.36034501303266D+00 0.00000000000000D+00
1 4 3 2 0.00000000000000D+00 0.00000000000000D+00
2 4 3 2 -0.15321244887662D-15 0.00000000000000D+00
3 4 3 2 -0.51050126703872D+02 0.00000000000000D+00
1 1 1 4 -0.12192104950617D+02 0.00000000000000D+00
2 1 1 4 0.00000000000000D+00 0.00000000000000D+00
3 1 1 4 0.37007434154172D-16 0.00000000000000D+00
1 2 1 4 -0.51050133000341D+02 0.00000000000000D+00
2 2 1 4 -0.14802973661669D-15 0.00000000000000D+00
3 2 1 4 0.00000000000000D+00 0.00000000000000D+00
1 4 1 4 -0.20035372006982D+02 0.00000000000000D+00
2 4 1 4 0.66784573356608D+01 0.00000000000000D+00
3 4 1 4 0.66784573356608D+01 0.00000000000000D+00
1 1 2 4 0.36802955106749D-16 0.00000000000000D+00
2 1 2 4 -0.12192104950617D+02 0.00000000000000D+00
3 1 2 4 -0.19561978865562D-16 0.00000000000000D+00
1 2 2 4 -0.15888079335965D-16 0.00000000000000D+00
2 2 2 4 -0.51050133000341D+02 0.00000000000000D+00
3 2 2 4 -0.51827122599333D-17 0.00000000000000D+00
1 4 2 4 0.66784573356608D+01 0.00000000000000D+00
2 4 2 4 -0.20035372006982D+02 0.00000000000000D+00
3 4 2 4 0.66784573356608D+01 0.00000000000000D+00
1 1 3 4 -0.19015986721718D-16 0.00000000000000D+00
2 1 3 4 -0.34151309642109D-18 0.00000000000000D+00
3 1 3 4 -0.12192104950617D+02 0.00000000000000D+00
1 2 3 4 0.65866411355757D-16 0.00000000000000D+00
2 2 3 4 0.92868692336961D-16 0.00000000000000D+00
3 2 3 4 -0.51050133000342D+02 0.00000000000000D+00
1 4 3 4 0.66784573356608D+01 0.00000000000000D+00
2 4 3 4 0.66784573356608D+01 0.00000000000000D+00
3 4 3 4 -0.20035372006982D+02 0.00000000000000D+00
2nd derivatives (non-stat.) - # elements : 36
qpt 3.33333333E-01 0.00000000E+00 0.00000000E+00 1.0
1 1 1 1 0.17975645615254D+01 0.27952835627767D-13
2 1 1 1 0.22875556865313D+00 -0.80343549238626D-17
3 1 1 1 0.22875556865330D+00 -0.21667024432155D-16
1 2 1 1 -0.38373913647217D+00 -0.66465568122212D+00
2 2 1 1 -0.43059739108783D-01 -0.74581655897075D-01
3 2 1 1 -0.43059739108787D-01 -0.74581655897072D-01
1 1 2 1 0.22875556865324D+00 -0.80343549238626D-17
2 1 2 1 0.45751113730671D+00 -0.60380223757391D-17
3 1 2 1 0.22875556865324D+00 -0.34114563181802D-16
1 2 2 1 -0.43059739108783D-01 -0.74581655897075D-01
2 2 2 1 -0.86119478217577D-01 -0.14916331179415D+00
3 2 2 1 -0.43059739108783D-01 -0.74581655897069D-01
1 1 3 1 0.22875556865330D+00 -0.21667024432150D-16
2 1 3 1 0.22875556865324D+00 -0.34114563181802D-16
3 1 3 1 0.45751113730614D+00 -0.20904986960953D-17
1 2 3 1 -0.43059739108787D-01 -0.74581655897073D-01
2 2 3 1 -0.43059739108783D-01 -0.74581655897069D-01
3 2 3 1 -0.86119478217563D-01 -0.14916331179415D+00
1 1 1 2 -0.38373838945147D+00 0.66465438734313D+00
2 1 1 2 -0.43060017679556D-01 0.74582138395798D-01
3 1 1 2 -0.43060017679559D-01 0.74582138395796D-01
1 2 1 2 0.20831525090971D+01 0.38797751063283D-12
2 2 1 2 0.32442881776342D+00 0.63626900355301D-15
3 2 1 2 0.32442881776342D+00 0.56204669178564D-15
1 1 2 2 -0.43060017679556D-01 0.74582138395798D-01
2 1 2 2 -0.86120035359122D-01 0.14916427679159D+00
3 1 2 2 -0.43060017679556D-01 0.74582138395793D-01
1 2 2 2 0.32442881776433D+00 0.63626900355281D-15
2 2 2 2 0.64885763552638D+00 0.13271495277868D-14
3 2 2 2 0.32442881776365D+00 0.11742883611760D-14
1 1 3 2 -0.43060017679559D-01 0.74582138395796D-01
2 1 3 2 -0.43060017679556D-01 0.74582138395792D-01
3 1 3 2 -0.86120035359110D-01 0.14916427679159D+00
1 2 3 2 0.32442881776296D+00 0.56204669178551D-15
2 2 3 2 0.32442881776274D+00 0.11742883611760D-14
3 2 3 2 0.64885763552729D+00 0.13486416011537D-14
2nd derivatives (non-stat.) - # elements : 36
qpt 3.33333333E-01 3.33333333E-01 0.00000000E+00 1.0
1 1 1 1 0.10908529750557D+01 0.21299044747953D-16
2 1 1 1 0.79016438461196D+00 -0.53274340368105D-16
3 1 1 1 0.30068859044417D+00 -0.24543794216941D-16
1 2 1 1 0.25774566572932D+00 -0.44642858847331D+00
2 2 1 1 0.22313576848970D+00 -0.38648248800956D+00
3 2 1 1 0.34609897239626D-01 -0.59946100463762D-01
1 1 2 1 0.79016438461207D+00 -0.53274340368105D-16
2 1 2 1 0.10908529750561D+01 0.63904820661561D-16
3 1 2 1 0.30068859044400D+00 -0.48989563327612D-16
1 2 2 1 0.22313576848970D+00 -0.38648248800956D+00
2 2 2 1 0.25774566572932D+00 -0.44642858847332D+00
3 2 2 1 0.34609897239626D-01 -0.59946100463760D-01
1 1 3 1 0.30068859044405D+00 -0.24543794216941D-16
2 1 3 1 0.30068859044400D+00 -0.48989563327612D-16
3 1 3 1 0.60137718088799D+00 -0.43339672765730D-17
1 2 3 1 0.34609897239626D-01 -0.59946100463762D-01
2 2 3 1 0.34609897239628D-01 -0.59946100463762D-01
3 2 3 1 0.69219794479235D-01 -0.11989220092752D+00
1 1 1 2 0.25774868000560D+00 0.44643380935376D+00
2 1 1 2 0.22313677324824D+00 0.38648422830318D+00
3 1 1 2 0.34611906757375D-01 0.59949581050594D-01
1 2 1 2 0.17895255508356D+01 0.11326553955797D-13
2 2 1 2 0.12823147664919D+01 0.81241549466146D-14
3 2 1 2 0.50721078434435D+00 0.33427726353969D-14
1 1 2 2 0.22313677324824D+00 0.38648422830317D+00
2 1 2 2 0.25774868000560D+00 0.44643380935376D+00
3 1 2 2 0.34611906757375D-01 0.59949581050597D-01
1 2 2 2 0.12823147664928D+01 0.81241549466146D-14
2 2 2 2 0.17895255508356D+01 0.11558518735771D-13
3 2 2 2 0.50721078434458D+00 0.38896906061550D-14
1 1 3 2 0.34611906757375D-01 0.59949581050597D-01
2 1 3 2 0.34611906757375D-01 0.59949581050599D-01
3 1 3 2 0.69223813514729D-01 0.11989916210119D+00
1 2 3 2 0.50721078434344D+00 0.33427726353969D-14
2 2 3 2 0.50721078434367D+00 0.38896906061550D-14
3 2 3 2 0.10144215686887D+01 0.76092154774553D-14
2nd derivatives (non-stat.) - # elements : 36
qpt -3.33333333E-01 3.33333333E-01 0.00000000E+00 1.0
1 1 1 1 0.10318429173535D+01 -0.18098794373452D-13
2 1 1 1 0.31352256519489D+00 0.18049419397724D-13
3 1 1 1 0.28562307211752D+00 0.61956328880563D-16
1 2 1 1 0.43104812641941D-01 0.35694959639035D-14
2 2 1 1 0.18076903518098D+00 -0.34534216206412D-13
3 2 1 1 -0.16553115218571D-01 -0.14214599589236D-16
1 1 2 1 0.31352256519500D+00 0.18049419397724D-13
2 1 2 1 0.10318429173535D+01 -0.18028242667719D-13
3 1 2 1 0.28562307211746D+00 -0.72837538538094D-17
1 2 2 1 0.18076903518097D+00 -0.34534216206412D-13
2 2 2 1 0.43104812641934D-01 0.23322989218246D-14
3 2 2 1 -0.16553115218567D-01 0.52936725389527D-15
1 1 3 1 0.28562307211752D+00 0.61956328880563D-16
2 1 3 1 0.28562307211746D+00 -0.72837538538094D-17
3 1 3 1 0.57124614423492D+00 0.62229919715696D-19
1 2 3 1 -0.16553115218571D-01 -0.14214599589236D-16
2 2 3 1 -0.16553115218567D-01 0.52936725389527D-15
3 2 3 1 -0.33106230437159D-01 0.15785106496135D-14
1 1 1 2 0.43113705374296D-01 0.12699566153350D-13
2 1 1 2 0.18077285247760D+00 0.24078793633194D-13
3 1 1 2 -0.16549783856272D-01 0.58278541436245D-14
1 2 1 2 0.17821947433331D+01 -0.53476465715261D-12
2 2 1 2 0.71212680749477D+00 0.53449583784031D-12
3 2 1 2 0.48315454974841D+00 0.33731779057197D-15
1 1 2 2 0.18077285247760D+00 0.24078793633194D-13
2 1 2 2 0.43113705374285D-01 0.13936763195429D-13
3 1 2 2 -0.16549783856268D-01 0.52842722901400D-14
1 2 2 2 0.71212680749568D+00 0.53449583784031D-12
2 2 2 2 0.17821947433331D+01 -0.53438054231028D-12
3 2 2 2 0.48315454974886D+00 -0.39655993204074D-16
1 1 3 2 -0.16549783856272D-01 0.58278541436245D-14
2 1 3 2 -0.16549783856266D-01 0.52842722901400D-14
3 1 3 2 -0.33099567712561D-01 0.10048768438457D-13
1 2 3 2 0.48315454974795D+00 0.33731779057195D-15
2 2 3 2 0.48315454974795D+00 -0.39655993204074D-16
3 2 3 2 0.96630909949727D+00 0.33880734067435D-18