atomes
1.1.14
atomes: an atomic scale modeling tool box
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cp2k_gth-basis.c
Go to the documentation of this file.
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/* This file is part of the 'atomes' software
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'atomes' is free software: you can redistribute it and/or modify it under the terms
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of the GNU Affero General Public License as published by the Free Software Foundation,
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either version 3 of the License, or (at your option) any later version.
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'atomes' is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY;
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without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
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See the GNU General Public License for more details.
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You should have received a copy of the GNU Affero General Public License along with 'atomes'.
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If not, see <https://www.gnu.org/licenses/>
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Copyright (C) 2022-2024 by CNRS and University of Strasbourg */
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/*
23
* This file: 'cp2k_gth-basis.c'
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*
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* Contains:
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*
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- CP2K GTH basis set, as delivered with CP2K v9.1
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This file contains 3 tables:
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32
gth_elem -> the list of chemical elements
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gth_keys -> the list of keywords
34
cp2k_gth -> finally the complete GTH basis set
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*/
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#include "
global.h
"
39
40
char
*
gth_elem
[156] = {
"H"
,
41
"H"
,
42
"H"
,
43
"H"
,
44
"H"
,
45
"H"
,
46
"H"
,
47
"H"
,
48
"H"
,
49
"H"
,
50
"H"
,
51
"H"
,
52
"He"
,
53
"He"
,
54
"He"
,
55
"He"
,
56
"He"
,
57
"He"
,
58
"He"
,
59
"Li"
,
60
"Li"
,
61
"Li"
,
62
"Li"
,
63
"Li"
,
64
"Li"
,
65
"Be"
,
66
"Be"
,
67
"Be"
,
68
"Be"
,
69
"Be"
,
70
"Be"
,
71
"B"
,
72
"B"
,
73
"B"
,
74
"B"
,
75
"B"
,
76
"B"
,
77
"C"
,
78
"C"
,
79
"C"
,
80
"C"
,
81
"C"
,
82
"C"
,
83
"C"
,
84
"C"
,
85
"C"
,
86
"C"
,
87
"C"
,
88
"N"
,
89
"N"
,
90
"N"
,
91
"N"
,
92
"N"
,
93
"N"
,
94
"N"
,
95
"N"
,
96
"N"
,
97
"N"
,
98
"N"
,
99
"O"
,
100
"O"
,
101
"O"
,
102
"O"
,
103
"O"
,
104
"O"
,
105
"O"
,
106
"O"
,
107
"O"
,
108
"O"
,
109
"O"
,
110
"F"
,
111
"F"
,
112
"F"
,
113
"F"
,
114
"F"
,
115
"F"
,
116
"F"
,
117
"F"
,
118
"F"
,
119
"F"
,
120
"F"
,
121
"Ne"
,
122
"Ne"
,
123
"Ne"
,
124
"Ne"
,
125
"Ne"
,
126
"Ne"
,
127
"Na"
,
128
"Na"
,
129
"Na"
,
130
"Na"
,
131
"Na"
,
132
"Na"
,
133
"Mg"
,
134
"Mg"
,
135
"Mg"
,
136
"Mg"
,
137
"Mg"
,
138
"Mg"
,
139
"Al"
,
140
"Al"
,
141
"Al"
,
142
"Al"
,
143
"Al"
,
144
"Al"
,
145
"Si"
,
146
"Si"
,
147
"Si"
,
148
"Si"
,
149
"Si"
,
150
"Si"
,
151
"Si"
,
152
"Si"
,
153
"Si"
,
154
"Si"
,
155
"Si"
,
156
"P"
,
157
"P"
,
158
"P"
,
159
"P"
,
160
"P"
,
161
"P"
,
162
"P"
,
163
"P"
,
164
"P"
,
165
"P"
,
166
"P"
,
167
"S"
,
168
"S"
,
169
"S"
,
170
"S"
,
171
"S"
,
172
"S"
,
173
"S"
,
174
"S"
,
175
"S"
,
176
"S"
,
177
"S"
,
178
"Cl"
,
179
"Cl"
,
180
"Cl"
,
181
"Cl"
,
182
"Cl"
,
183
"Cl"
,
184
"Cl"
,
185
"Cl"
,
186
"Cl"
,
187
"Cl"
,
188
"Cl"
,
189
"Ar"
,
190
"Ar"
,
191
"Ar"
,
192
"Ar"
,
193
"Ar"
,
194
"Ar"
,
195
"W"
};
196
197
char
*
gth_keys
[156] = {
"SZV-GTH"
,
198
"DZV-GTH"
,
199
"DZVP-GTH"
,
200
"TZVP-GTH"
,
201
"TZV2P-GTH"
,
202
"QZV2P-GTH"
,
203
"QZV3P-GTH"
,
204
"aug-DZVP-GTH"
,
205
"aug-TZVP-GTH"
,
206
"aug-TZV2P-GTH"
,
207
"aug-QZV2P-GTH"
,
208
"aug-QZV3P-GTH"
,
209
"SZV-GTH"
,
210
"DZV-GTH"
,
211
"DZVP-GTH"
,
212
"TZVP-GTH"
,
213
"TZV2P-GTH"
,
214
"QZV2P-GTH"
,
215
"QZV3P-GTH"
,
216
"SZV-GTH"
,
217
"DZVP-GTH"
,
218
"TZVP-GTH"
,
219
"TZV2P-GTH"
,
220
"QZV2P-GTH"
,
221
"QZV3P-GTH"
,
222
"SZV-GTH"
,
223
"DZVP-GTH"
,
224
"TZVP-GTH"
,
225
"TZV2P-GTH"
,
226
"QZV2P-GTH"
,
227
"QZV3P-GTH"
,
228
"SZV-GTH"
,
229
"DZVP-GTH"
,
230
"TZVP-GTH"
,
231
"TZV2P-GTH"
,
232
"QZV2P-GTH"
,
233
"QZV3P-GTH"
,
234
"SZV-GTH"
,
235
"DZVP-GTH"
,
236
"TZVP-GTH"
,
237
"TZV2P-GTH"
,
238
"QZV2P-GTH"
,
239
"QZV3P-GTH"
,
240
"aug-DZVP-GTH"
,
241
"aug-TZVP-GTH"
,
242
"aug-TZV2P-GTH"
,
243
"aug-QZV2P-GTH"
,
244
"aug-QZV3P-GTH"
,
245
"SZV-GTH"
,
246
"DZVP-GTH"
,
247
"TZVP-GTH"
,
248
"TZV2P-GTH"
,
249
"QZV2P-GTH"
,
250
"QZV3P-GTH"
,
251
"aug-DZVP-GTH"
,
252
"aug-TZVP-GTH"
,
253
"aug-TZV2P-GTH"
,
254
"aug-QZV2P-GTH"
,
255
"aug-QZV3P-GTH"
,
256
"SZV-GTH"
,
257
"DZVP-GTH"
,
258
"TZVP-GTH"
,
259
"TZV2P-GTH"
,
260
"QZV2P-GTH"
,
261
"QZV3P-GTH"
,
262
"aug-DZVP-GTH"
,
263
"aug-TZVP-GTH"
,
264
"aug-TZV2P-GTH"
,
265
"aug-QZV2P-GTH"
,
266
"aug-QZV3P-GTH"
,
267
"SZV-GTH"
,
268
"DZVP-GTH"
,
269
"TZVP-GTH"
,
270
"TZV2P-GTH"
,
271
"QZV2P-GTH"
,
272
"QZV3P-GTH"
,
273
"aug-DZVP-GTH"
,
274
"aug-TZVP-GTH"
,
275
"aug-TZV2P-GTH"
,
276
"aug-QZV2P-GTH"
,
277
"aug-QZV3P-GTH"
,
278
"SZV-GTH"
,
279
"DZVP-GTH"
,
280
"TZVP-GTH"
,
281
"TZV2P-GTH"
,
282
"QZV2P-GTH"
,
283
"QZV3P-GTH"
,
284
"SZV-GTH"
,
285
"DZVP-GTH"
,
286
"TZVP-GTH"
,
287
"TZV2P-GTH"
,
288
"QZV2P-GTH"
,
289
"QZV3P-GTH"
,
290
"SZV-GTH"
,
291
"DZVP-GTH"
,
292
"TZVP-GTH"
,
293
"TZV2P-GTH"
,
294
"QZV2P-GTH"
,
295
"QZV3P-GTH"
,
296
"SZV-GTH"
,
297
"DZVP-GTH"
,
298
"TZVP-GTH"
,
299
"TZV2P-GTH"
,
300
"QZV2P-GTH"
,
301
"QZV3P-GTH"
,
302
"SZV-GTH"
,
303
"DZVP-GTH"
,
304
"TZVP-GTH"
,
305
"TZV2P-GTH"
,
306
"QZV2P-GTH"
,
307
"QZV3P-GTH"
,
308
"aug-DZVP-GTH"
,
309
"aug-TZVP-GTH"
,
310
"aug-TZV2P-GTH"
,
311
"aug-QZV2P-GTH"
,
312
"aug-QZV3P-GTH"
,
313
"SZV-GTH"
,
314
"DZVP-GTH"
,
315
"TZVP-GTH"
,
316
"TZV2P-GTH"
,
317
"QZV2P-GTH"
,
318
"QZV3P-GTH"
,
319
"aug-DZVP-GTH"
,
320
"aug-TZVP-GTH"
,
321
"aug-TZV2P-GTH"
,
322
"aug-QZV2P-GTH"
,
323
"aug-QZV3P-GTH"
,
324
"SZV-GTH"
,
325
"DZVP-GTH"
,
326
"TZVP-GTH"
,
327
"TZV2P-GTH"
,
328
"QZV2P-GTH"
,
329
"QZV3P-GTH"
,
330
"aug-DZVP-GTH"
,
331
"aug-TZVP-GTH"
,
332
"aug-TZV2P-GTH"
,
333
"aug-QZV2P-GTH"
,
334
"aug-QZV3P-GTH"
,
335
"SZV-GTH"
,
336
"DZVP-GTH"
,
337
"TZVP-GTH"
,
338
"TZV2P-GTH"
,
339
"QZV2P-GTH"
,
340
"QZV3P-GTH"
,
341
"aug-DZVP-GTH"
,
342
"aug-TZVP-GTH"
,
343
"aug-TZV2P-GTH"
,
344
"aug-QZV2P-GTH"
,
345
"aug-QZV3P-GTH"
,
346
"SZV-GTH"
,
347
"DZVP-GTH"
,
348
"TZVP-GTH"
,
349
"TZV2P-GTH"
,
350
"QZV2P-GTH"
,
351
"QZV3P-GTH"
,
352
"DZVP-GTH"
};
353
354
char
*
cp2k_gth
[156] = {
"\n"
355
"H SZV-GTH-q1 SZV-GTH\n"
356
" 1\n"
357
" 1 0 0 4 1\n"
358
" 8.3744350009 -0.0283380461\n"
359
" 1.8058681460 -0.1333810052\n"
360
" 0.4852528328 -0.3995676063\n"
361
" 0.1658236932 -0.5531027541\n"
362
"#"
,
"\n"
363
"H DZV-GTH-q1 DZV-GTH\n"
364
" 1\n"
365
" 1 0 0 4 2\n"
366
" 8.3744350009 -0.0283380461 0.0000000000\n"
367
" 1.8058681460 -0.1333810052 0.0000000000\n"
368
" 0.4852528328 -0.3995676063 0.0000000000\n"
369
" 0.1658236932 -0.5531027541 1.0000000000\n"
370
"#"
,
"\n"
371
"H DZVP-GTH-q1 DZVP-GTH\n"
372
" 2\n"
373
" 1 0 0 4 2\n"
374
" 8.3744350009 -0.0283380461 0.0000000000\n"
375
" 1.8058681460 -0.1333810052 0.0000000000\n"
376
" 0.4852528328 -0.3995676063 0.0000000000\n"
377
" 0.1658236932 -0.5531027541 1.0000000000\n"
378
" 2 1 1 1 1\n"
379
" 0.7270000000 1.0000000000\n"
380
"#"
,
"\n"
381
"H TZVP-GTH-q1 TZVP-GTH\n"
382
" 2\n"
383
" 1 0 0 5 3\n"
384
" 10.8827241585 -0.0167058885 0.0000000000 0.0000000000\n"
385
" 3.0968750876 -0.0627538300 0.0000000000 0.0000000000\n"
386
" 0.9874518162 -0.1917521975 0.0000000000 0.0000000000\n"
387
" 0.3450687533 -0.4173635232 1.0000000000 0.0000000000\n"
388
" 0.1492693554 -0.4270508887 0.0000000000 1.0000000000\n"
389
" 2 1 1 1 1\n"
390
" 0.7270000000 1.0000000000\n"
391
"#"
,
"\n"
392
"H TZV2P-GTH-q1 TZV2P-GTH\n"
393
" 2\n"
394
" 1 0 0 5 3\n"
395
" 10.8827241585 -0.0167058885 0.0000000000 0.0000000000\n"
396
" 3.0968750876 -0.0627538300 0.0000000000 0.0000000000\n"
397
" 0.9874518162 -0.1917521975 0.0000000000 0.0000000000\n"
398
" 0.3450687533 -0.4173635232 1.0000000000 0.0000000000\n"
399
" 0.1492693554 -0.4270508887 0.0000000000 1.0000000000\n"
400
" 2 1 1 2 2\n"
401
" 1.4070000000 1.0000000000 0.0000000000\n"
402
" 0.3880000000 0.0000000000 1.0000000000\n"
403
"#"
,
"\n"
404
"H QZV2P-GTH-q1 QZV2P-GTH\n"
405
" 2\n"
406
" 1 0 0 6 4\n"
407
" 12.5350945530 0.0114321687 0.0000000000 0.0000000000 0.0000000000\n"
408
" 4.5491539489 0.0344048283 0.0000000000 0.0000000000 0.0000000000\n"
409
" 1.6685193606 0.1007746979 0.0000000000 0.0000000000 0.0000000000\n"
410
" 0.6523849556 0.2302169182 1.0000000000 0.0000000000 0.0000000000\n"
411
" 0.2733011244 0.4067637930 0.0000000000 1.0000000000 0.0000000000\n"
412
" 0.1390608890 0.3322841300 0.0000000000 0.0000000000 1.0000000000\n"
413
" 2 1 1 2 2\n"
414
" 1.4070000000 1.0000000000 0.0000000000\n"
415
" 0.3880000000 0.0000000000 1.0000000000\n"
416
"#"
,
"\n"
417
"H QZV3P-GTH-q1 QZV3P-GTH\n"
418
" 2\n"
419
" 1 0 0 6 4\n"
420
" 12.5350945530 0.0114321687 0.0000000000 0.0000000000 0.0000000000\n"
421
" 4.5491539489 0.0344048283 0.0000000000 0.0000000000 0.0000000000\n"
422
" 1.6685193606 0.1007746979 0.0000000000 0.0000000000 0.0000000000\n"
423
" 0.6523849556 0.2302169182 1.0000000000 0.0000000000 0.0000000000\n"
424
" 0.2733011244 0.4067637930 0.0000000000 1.0000000000 0.0000000000\n"
425
" 0.1390608890 0.3322841300 0.0000000000 0.0000000000 1.0000000000\n"
426
" 2 1 1 3 3\n"
427
" 2.2920000000 1.0000000000 0.0000000000 0.0000000000\n"
428
" 0.8380000000 0.0000000000 1.0000000000 0.0000000000\n"
429
" 0.2920000000 0.0000000000 0.0000000000 1.0000000000\n"
430
"#"
,
"\n"
431
"H aug-DZVP-GTH-q1 aug-DZVP-GTH\n"
432
" 4\n"
433
" 1 0 0 4 2\n"
434
" 8.3744350009 -0.0283380461 0.0000000000\n"
435
" 1.8058681460 -0.1333810052 0.0000000000\n"
436
" 0.4852528328 -0.3995676063 0.0000000000\n"
437
" 0.1658236932 -0.5531027541 1.0000000000\n"
438
" 2 1 1 1 1\n"
439
" 0.7270000000 1.0000000000\n"
440
" 3 0 0 1 1\n"
441
" 0.0297400000 1.0000000000\n"
442
" 3 1 1 1 1\n"
443
" 0.1410000000 1.0000000000\n"
444
"#"
,
"\n"
445
"H aug-TZVP-GTH-q1 aug-TZVP-GTH\n"
446
" 4\n"
447
" 1 0 0 5 3\n"
448
" 10.8827241585 -0.0167058885 0.0000000000 0.0000000000\n"
449
" 3.0968750876 -0.0627538300 0.0000000000 0.0000000000\n"
450
" 0.9874518162 -0.1917521975 0.0000000000 0.0000000000\n"
451
" 0.3450687533 -0.4173635232 1.0000000000 0.0000000000\n"
452
" 0.1492693554 -0.4270508887 0.0000000000 1.0000000000\n"
453
" 2 1 1 1 1\n"
454
" 0.7270000000 1.0000000000\n"
455
" 4 0 0 1 1\n"
456
" 0.0252600000 1.0000000000\n"
457
" 3 1 1 1 1\n"
458
" 0.1020000000 1.0000000000\n"
459
"#"
,
"\n"
460
"H aug-TZV2P-GTH-q1 aug-TZV2P-GTH\n"
461
" 4\n"
462
" 1 0 0 5 3\n"
463
" 10.8827241585 -0.0167058885 0.0000000000 0.0000000000\n"
464
" 3.0968750876 -0.0627538300 0.0000000000 0.0000000000\n"
465
" 0.9874518162 -0.1917521975 0.0000000000 0.0000000000\n"
466
" 0.3450687533 -0.4173635232 1.0000000000 0.0000000000\n"
467
" 0.1492693554 -0.4270508887 0.0000000000 1.0000000000\n"
468
" 2 1 1 2 2\n"
469
" 1.4070000000 1.0000000000 0.0000000000\n"
470
" 0.3880000000 0.0000000000 1.0000000000\n"
471
" 4 0 0 1 1\n"
472
" 0.0252600000 1.0000000000\n"
473
" 4 1 1 1 1\n"
474
" 0.1020000000 1.0000000000\n"
475
"#"
,
"\n"
476
"H aug-QZV2P-GTH-q1 aug-QZV2P-GTH\n"
477
" 4\n"
478
" 1 0 0 6 4\n"
479
" 12.5350945530 0.0114321687 0.0000000000 0.0000000000 0.0000000000\n"
480
" 4.5491539489 0.0344048283 0.0000000000 0.0000000000 0.0000000000\n"
481
" 1.6685193606 0.1007746979 0.0000000000 0.0000000000 0.0000000000\n"
482
" 0.6523849556 0.2302169182 1.0000000000 0.0000000000 0.0000000000\n"
483
" 0.2733011244 0.4067637930 0.0000000000 1.0000000000 0.0000000000\n"
484
" 0.1390608890 0.3322841300 0.0000000000 0.0000000000 1.0000000000\n"
485
" 2 1 1 2 2\n"
486
" 1.4070000000 1.0000000000 0.0000000000\n"
487
" 0.3880000000 0.0000000000 1.0000000000\n"
488
" 5 0 0 1 1\n"
489
" 0.0236300000 1.0000000000\n"
490
" 4 1 1 1 1\n"
491
" 0.0848000000 1.0000000000\n"
492
"#"
,
"\n"
493
"H aug-QZV3P-GTH-q1 aug-QZV3P-GTH\n"
494
" 4\n"
495
" 1 0 0 6 4\n"
496
" 12.5350945530 0.0114321687 0.0000000000 0.0000000000 0.0000000000\n"
497
" 4.5491539489 0.0344048283 0.0000000000 0.0000000000 0.0000000000\n"
498
" 1.6685193606 0.1007746979 0.0000000000 0.0000000000 0.0000000000\n"
499
" 0.6523849556 0.2302169182 1.0000000000 0.0000000000 0.0000000000\n"
500
" 0.2733011244 0.4067637930 0.0000000000 1.0000000000 0.0000000000\n"
501
" 0.1390608890 0.3322841300 0.0000000000 0.0000000000 1.0000000000\n"
502
" 2 1 1 3 3\n"
503
" 2.2920000000 1.0000000000 0.0000000000 0.0000000000\n"
504
" 0.8380000000 0.0000000000 1.0000000000 0.0000000000\n"
505
" 0.2920000000 0.0000000000 0.0000000000 1.0000000000\n"
506
" 5 0 0 1 1\n"
507
" 0.0236300000 1.0000000000\n"
508
" 5 1 1 1 1\n"
509
" 0.0848000000 1.0000000000\n"
510
"#"
,
"\n"
511
"He SZV-GTH-q2 SZV-GTH\n"
512
" 1\n"
513
" 1 0 0 5 1\n"
514
" 13.1305278312 -0.0500802904\n"
515
" 4.1977275150 -0.1474339352\n"
516
" 1.3647725570 -0.3245281495\n"
517
" 0.4549715461 -0.4365284986\n"
518
" 0.1513197845 -0.2164629317\n"
519
"#"
,
"\n"
520
"He DZV-GTH-q2 DZV-GTH\n"
521
" 1\n"
522
" 1 0 0 5 2\n"
523
" 13.1305278312 -0.0500802904 0.0000000000\n"
524
" 4.1977275150 -0.1474339352 0.0000000000\n"
525
" 1.3647725570 -0.3245281495 0.0000000000\n"
526
" 0.4549715461 -0.4365284986 0.0000000000\n"
527
" 0.1513197845 -0.2164629317 1.0000000000\n"
528
"#"
,
"\n"
529
"He DZVP-GTH-q2 DZVP-GTH\n"
530
" 2\n"
531
" 1 0 0 5 2\n"
532
" 13.1305278312 -0.0500802904 0.0000000000\n"
533
" 4.1977275150 -0.1474339352 0.0000000000\n"
534
" 1.3647725570 -0.3245281495 0.0000000000\n"
535
" 0.4549715461 -0.4365284986 0.0000000000\n"
536
" 0.1513197845 -0.2164629317 1.0000000000\n"
537
" 2 1 1 1 1\n"
538
" 1.2750000000 1.0000000000\n"
539
"#"
,
"\n"
540
"He TZVP-GTH-q2 TZVP-GTH\n"
541
" 2\n"
542
" 1 0 0 6 3\n"
543
" 14.9231368362 0.0343142688 0.0000000000 0.0000000000\n"
544
" 5.9479610723 0.0933152472 0.0000000000 0.0000000000\n"
545
" 2.1932485067 0.2143451850 0.0000000000 0.0000000000\n"
546
" 0.8304881034 0.3500759421 0.0000000000 0.0000000000\n"
547
" 0.3182586587 0.3570840512 1.0000000000 0.0000000000\n"
548
" 0.1197839846 0.1270021790 0.0000000000 1.0000000000\n"
549
" 2 1 1 1 1\n"
550
" 1.2750000000 1.0000000000\n"
551
"#"
,
"\n"
552
"He TZV2P-GTH-q2 TZV2P-GTH\n"
553
" 2\n"
554
" 1 0 0 6 3\n"
555
" 14.9231368362 0.0343142688 0.0000000000 0.0000000000\n"
556
" 5.9479610723 0.0933152472 0.0000000000 0.0000000000\n"
557
" 2.1932485067 0.2143451850 0.0000000000 0.0000000000\n"
558
" 0.8304881034 0.3500759421 0.0000000000 0.0000000000\n"
559
" 0.3182586587 0.3570840512 1.0000000000 0.0000000000\n"
560
" 0.1197839846 0.1270021790 0.0000000000 1.0000000000\n"
561
" 2 1 1 2 2\n"
562
" 3.0440000000 1.0000000000 0.0000000000\n"
563
" 0.7580000000 0.0000000000 1.0000000000\n"
564
"#"
,
"\n"
565
"He QZV2P-GTH-q2 QZV2P-GTH\n"
566
" 2\n"
567
" 1 0 0 7 4\n"
568
" 16.7962354569 -0.0217345796 0.0000000000 0.0000000000 0.0000000000\n"
569
" 8.0784265748 -0.0637981790 0.0000000000 0.0000000000 0.0000000000\n"
570
" 3.2397448253 -0.1438730374 0.0000000000 0.0000000000 0.0000000000\n"
571
" 1.3463173459 -0.2567923947 0.0000000000 0.0000000000 0.0000000000\n"
572
" 0.5669193043 -0.3407783682 1.0000000000 0.0000000000 0.0000000000\n"
573
" 0.2404041556 -0.2752209877 0.0000000000 1.0000000000 0.0000000000\n"
574
" 0.0990547078 -0.0742573863 0.0000000000 0.0000000000 1.0000000000\n"
575
" 2 1 1 2 2\n"
576
" 3.0440000000 1.0000000000 0.0000000000\n"
577
" 0.7580000000 0.0000000000 1.0000000000\n"
578
"#"
,
"\n"
579
"He QZV3P-GTH-q2 QZV3P-GTH\n"
580
" 2\n"
581
" 1 0 0 7 4\n"
582
" 16.7962354569 -0.0217345796 0.0000000000 0.0000000000 0.0000000000\n"
583
" 8.0784265748 -0.0637981790 0.0000000000 0.0000000000 0.0000000000\n"
584
" 3.2397448253 -0.1438730374 0.0000000000 0.0000000000 0.0000000000\n"
585
" 1.3463173459 -0.2567923947 0.0000000000 0.0000000000 0.0000000000\n"
586
" 0.5669193043 -0.3407783682 1.0000000000 0.0000000000 0.0000000000\n"
587
" 0.2404041556 -0.2752209877 0.0000000000 1.0000000000 0.0000000000\n"
588
" 0.0990547078 -0.0742573863 0.0000000000 0.0000000000 1.0000000000\n"
589
" 2 1 1 3 3\n"
590
" 5.9940000000 1.0000000000 0.0000000000 0.0000000000\n"
591
" 1.7450000000 0.0000000000 1.0000000000 0.0000000000\n"
592
" 0.5600000000 0.0000000000 0.0000000000 1.0000000000\n"
593
"#"
,
"\n"
594
"Li SZV-GTH-q3 SZV-GTH\n"
595
" 1\n"
596
" 1 0 0 5 2\n"
597
" 7.2610457926 -0.2798628497 0.0501840556\n"
598
" 2.1056583087 -0.4477420790 0.1084202571\n"
599
" 0.6439906571 -0.3912929157 0.1448363201\n"
600
" 0.0797152017 -0.0282408543 -0.4643021689\n"
601
" 0.0294029590 0.0106542324 -0.6220213304\n"
602
"#"
,
"\n"
603
"Li DZVP-GTH-q3 DZVP-GTH\n"
604
" 2\n"
605
" 1 0 1 5 3 2\n"
606
" 7.2610457926 -0.2798628497 0.0501840556 0.0000000000 0.0000000000 0.0000000000\n"
607
" 2.1056583087 -0.4477420790 0.1084202571 0.0000000000 0.0000000000 0.0000000000\n"
608
" 0.6439906571 -0.3912929157 0.1448363201 0.0000000000 1.0000000000 0.0000000000\n"
609
" 0.0797152017 -0.0282408543 -0.4643021689 0.0000000000 0.0000000000 1.0000000000\n"
610
" 0.0294029590 0.0106542324 -0.6220213304 1.0000000000 0.0000000000 0.0000000000\n"
611
" 3 2 2 1 1\n"
612
" 0.1239000000 1.0000000000\n"
613
"#"
,
"\n"
614
"Li TZVP-GTH-q3 TZVP-GTH\n"
615
" 2\n"
616
" 1 0 1 6 4 3\n"
617
" 9.0670525492 -0.1411283591 0.0257097367 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
618
" 4.3499909489 -0.2767569948 0.0520569091 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
619
" 1.4348215636 -0.4501634495 0.1264219750 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
620
" 0.4970537951 -0.2617675690 0.1024067911 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000\n"
621
" 0.0729943466 -0.0116685753 -0.5635707625 1.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000\n"
622
" 0.0264328979 0.0038616721 -0.5290102979 0.0000000000 1.0000000000 0.0000000000 0.0000000000 1.0000000000\n"
623
" 3 2 2 1 1\n"
624
" 0.1239000000 1.0000000000\n"
625
"#"
,
"\n"
626
"Li TZV2P-GTH-q3 TZV2P-GTH\n"
627
" 2\n"
628
" 1 0 1 6 4 3\n"
629
" 9.0670525492 -0.1411283591 0.0257097367 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
630
" 4.3499909489 -0.2767569948 0.0520569091 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
631
" 1.4348215636 -0.4501634495 0.1264219750 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
632
" 0.4970537951 -0.2617675690 0.1024067911 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000\n"
633
" 0.0729943466 -0.0116685753 -0.5635707625 1.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000\n"
634
" 0.0264328979 0.0038616721 -0.5290102979 0.0000000000 1.0000000000 0.0000000000 0.0000000000 1.0000000000\n"
635
" 3 2 2 2 2\n"
636
" 0.1874000000 1.0000000000 0.0000000000\n"
637
" 0.0801000000 0.0000000000 1.0000000000\n"
638
"#"
,
"\n"
639
"Li QZV2P-GTH-q3 QZV2P-GTH\n"
640
" 2\n"
641
" 1 0 1 7 5 4\n"
642
" 11.2399728913 0.0546031957 0.0121121394 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
643
" 5.9010009273 0.2707752256 0.0442943986 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
644
" 2.1128841305 0.3250518116 0.0864603159 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
645
" 0.9242200694 0.3360526690 0.0982556510 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
646
" 0.3843405136 0.1477938090 0.0724371635 1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000\n"
647
" 0.0745791133 0.0049656060 -0.5608077915 0.0000000000 1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000\n"
648
" 0.0266127545 -0.0013302258 -0.5385875662 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000\n"
649
" 3 2 2 2 2\n"
650
" 0.1874000000 1.0000000000 0.0000000000\n"
651
" 0.0801000000 0.0000000000 1.0000000000\n"
652
"#"
,
"\n"
653
"Li QZV3P-GTH-q3 QZV3P-GTH\n"
654
" 2\n"
655
" 1 0 1 7 5 4\n"
656
" 11.2399728913 0.0546031957 0.0121121394 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
657
" 5.9010009273 0.2707752256 0.0442943986 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
658
" 2.1128841305 0.3250518116 0.0864603159 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
659
" 0.9242200694 0.3360526690 0.0982556510 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
660
" 0.3843405136 0.1477938090 0.0724371635 1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000\n"
661
" 0.0745791133 0.0049656060 -0.5608077915 0.0000000000 1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000\n"
662
" 0.0266127545 -0.0013302258 -0.5385875662 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000\n"
663
" 3 2 2 3 3\n"
664
" 0.3440000000 1.0000000000 0.0000000000 0.0000000000\n"
665
" 0.1530000000 0.0000000000 1.0000000000 0.0000000000\n"
666
" 0.0680000000 0.0000000000 0.0000000000 1.0000000000\n"
667
"#"
,
"\n"
668
"Be SZV-GTH-q4 SZV-GTH\n"
669
" 1\n"
670
" 1 0 0 5 2\n"
671
" 12.0759365620 -0.2957180545 0.0588372089\n"
672
" 3.8545761940 -0.4334460398 0.1288856096\n"
673
" 1.2504781570 -0.3784683226 0.1550415386\n"
674
" 0.1871714430 -0.0264606251 -0.5160084709\n"
675
" 0.0612757198 0.0081452640 -0.5935732462\n"
676
"#"
,
"\n"
677
"Be DZVP-GTH-q4 DZVP-GTH\n"
678
" 2\n"
679
" 1 0 1 5 3 2\n"
680
" 12.0759365620 -0.2957180545 0.0588372089 0.0000000000 0.0000000000 0.0000000000\n"
681
" 3.8545761940 -0.4334460398 0.1288856096 0.0000000000 0.0000000000 0.0000000000\n"
682
" 1.2504781570 -0.3784683226 0.1550415386 0.0000000000 0.0000000000 0.0000000000\n"
683
" 0.1871714430 -0.0264606251 -0.5160084709 0.0000000000 1.0000000000 0.0000000000\n"
684
" 0.0612757198 0.0081452640 -0.5935732462 1.0000000000 0.0000000000 1.0000000000\n"
685
" 3 2 2 1 1\n"
686
" 0.2380000000 1.0000000000\n"
687
"#"
,
"\n"
688
"Be TZVP-GTH-q4 TZVP-GTH\n"
689
" 2\n"
690
" 1 0 1 6 4 3\n"
691
" 16.1633017560 0.1058505482 0.0252110810 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
692
" 8.2794656488 0.3142306535 0.0592234829 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
693
" 2.7431462702 0.4327355582 0.1590642952 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
694
" 1.0051192904 0.2646375740 0.0970211162 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000\n"
695
" 0.1765074807 0.0128485143 -0.5606394206 1.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000\n"
696
" 0.0580432824 -0.0034494712 -0.5479256813 0.0000000000 1.0000000000 0.0000000000 0.0000000000 1.0000000000\n"
697
" 3 2 2 1 1\n"
698
" 0.2380000000 1.0000000000\n"
699
"#"
,
"\n"
700
"Be TZV2P-GTH-q4 TZV2P-GTH\n"
701
" 2\n"
702
" 1 0 1 6 4 3\n"
703
" 16.1633017560 0.1058505482 0.0252110810 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
704
" 8.2794656488 0.3142306535 0.0592234829 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
705
" 2.7431462702 0.4327355582 0.1590642952 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
706
" 1.0051192904 0.2646375740 0.0970211162 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000\n"
707
" 0.1765074807 0.0128485143 -0.5606394206 1.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000\n"
708
" 0.0580432824 -0.0034494712 -0.5479256813 0.0000000000 1.0000000000 0.0000000000 0.0000000000 1.0000000000\n"
709
" 3 2 2 2 2\n"
710
" 0.3480000000 1.0000000000 0.0000000000\n"
711
" 0.1803000000 0.0000000000 1.0000000000\n"
712
"#"
,
"\n"
713
"Be QZV2P-GTH-q4 QZV2P-GTH\n"
714
" 2\n"
715
" 1 0 1 7 5 4\n"
716
" 16.8878782250 -0.0871781047 -0.0213560020 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
717
" 8.7399964830 -0.3154557784 -0.0594803584 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
718
" 2.9043390390 -0.4227762231 -0.1487687019 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
719
" 1.0791842760 -0.2848246813 -0.1164217493 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
720
" 0.2337917550 -0.0252413708 0.2786030195 1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000\n"
721
" 0.1037025890 0.0110215162 0.5642008017 0.0000000000 1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000\n"
722
" 0.0421510390 -0.0028677576 0.2754009863 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000\n"
723
" 3 2 2 2 2\n"
724
" 0.3480000000 1.0000000000 0.0000000000\n"
725
" 0.1803000000 0.0000000000 1.0000000000\n"
726
"#"
,
"\n"
727
"Be QZV3P-GTH-q4 QZV3P-GTH\n"
728
" 2\n"
729
" 1 0 1 7 5 4\n"
730
" 16.8878782250 -0.0871781047 -0.0213560020 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
731
" 8.7399964830 -0.3154557784 -0.0594803584 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
732
" 2.9043390390 -0.4227762231 -0.1487687019 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
733
" 1.0791842760 -0.2848246813 -0.1164217493 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
734
" 0.2337917550 -0.0252413708 0.2786030195 1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000\n"
735
" 0.1037025890 0.0110215162 0.5642008017 0.0000000000 1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000\n"
736
" 0.0421510390 -0.0028677576 0.2754009863 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000\n"
737
" 3 2 2 3 3\n"
738
" 1.0720000000 1.0000000000 0.0000000000 0.0000000000\n"
739
" 0.4410000000 0.0000000000 1.0000000000 0.0000000000\n"
740
" 0.1811000000 0.0000000000 0.0000000000 1.0000000000\n"
741
"#"
,
"\n"
742
"B SZV-GTH-q3 SZV-GTH\n"
743
" 1\n"
744
" 2 0 1 4 1 1\n"
745
" 2.8854084023 0.1420731829 -0.0759815770\n"
746
" 0.8566849689 -0.0083257749 -0.2508281584\n"
747
" 0.2712991753 -0.6707104603 -0.4610296144\n"
748
" 0.0826101984 -0.4241277148 -0.4419922734\n"
749
"#"
,
"\n"
750
"B DZVP-GTH-q3 DZVP-GTH\n"
751
" 2\n"
752
" 2 0 1 4 2 2\n"
753
" 2.8854084023 0.1420731829 0.0000000000 -0.0759815770 0.0000000000\n"
754
" 0.8566849689 -0.0083257749 0.0000000000 -0.2508281584 0.0000000000\n"
755
" 0.2712991753 -0.6707104603 0.0000000000 -0.4610296144 0.0000000000\n"
756
" 0.0826101984 -0.4241277148 1.0000000000 -0.4419922734 1.0000000000\n"
757
" 3 2 2 1 1\n"
758
" 0.3430000000 1.0000000000\n"
759
"#"
,
"\n"
760
"B TZVP-GTH-q3 TZVP-GTH\n"
761
" 2\n"
762
" 2 0 1 5 3 3\n"
763
" 3.5725567849 0.0919963366 0.0000000000 0.0000000000 -0.0431808210 0.0000000000 0.0000000000\n"
764
" 1.3258097706 0.1075235422 0.0000000000 0.0000000000 -0.1511855730 0.0000000000 0.0000000000\n"
765
" 0.4583887751 -0.3415470752 0.0000000000 0.0000000000 -0.3429313866 0.0000000000 0.0000000000\n"
766
" 0.1620866416 -0.6439245174 1.0000000000 0.0000000000 -0.4414563660 1.0000000000 0.0000000000\n"
767
" 0.0559199264 -0.1753147308 0.0000000000 1.0000000000 -0.2681154092 0.0000000000 1.0000000000\n"
768
" 3 2 2 1 1\n"
769
" 0.3430000000 1.0000000000\n"
770
"#"
,
"\n"
771
"B TZV2P-GTH-q3 TZV2P-GTH\n"
772
" 2\n"
773
" 2 0 1 5 3 3\n"
774
" 3.5725567849 0.0919963366 0.0000000000 0.0000000000 -0.0431808210 0.0000000000 0.0000000000\n"
775
" 1.3258097706 0.1075235422 0.0000000000 0.0000000000 -0.1511855730 0.0000000000 0.0000000000\n"
776
" 0.4583887751 -0.3415470752 0.0000000000 0.0000000000 -0.3429313866 0.0000000000 0.0000000000\n"
777
" 0.1620866416 -0.6439245174 1.0000000000 0.0000000000 -0.4414563660 1.0000000000 0.0000000000\n"
778
" 0.0559199264 -0.1753147308 0.0000000000 1.0000000000 -0.2681154092 0.0000000000 1.0000000000\n"
779
" 3 2 2 2 2\n"
780
" 0.6610000000 1.0000000000 0.0000000000\n"
781
" 0.1990000000 0.0000000000 1.0000000000\n"
782
"#"
,
"\n"
783
"B QZV2P-GTH-q3 QZV2P-GTH\n"
784
" 2\n"
785
" 2 0 1 6 4 4\n"
786
" 4.1102306804 -0.0620335875 0.0000000000 0.0000000000 0.0000000000 0.0278217612 0.0000000000 0.0000000000 0.0000000000\n"
787
" 1.7172984348 -0.1274529700 0.0000000000 0.0000000000 0.0000000000 0.1085525628 0.0000000000 0.0000000000 0.0000000000\n"
788
" 0.6589800479 0.1200448703 0.0000000000 0.0000000000 0.0000000000 0.2367567166 0.0000000000 0.0000000000 0.0000000000\n"
789
" 0.2700358860 0.5129734657 1.0000000000 0.0000000000 0.0000000000 0.3599759140 1.0000000000 0.0000000000 0.0000000000\n"
790
" 0.1081818865 0.4555842541 0.0000000000 1.0000000000 0.0000000000 0.3683676413 0.0000000000 1.0000000000 0.0000000000\n"
791
" 0.0406426579 0.0612204758 0.0000000000 0.0000000000 1.0000000000 0.1513382480 0.0000000000 0.0000000000 1.0000000000\n"
792
" 3 2 2 2 2\n"
793
" 0.6610000000 1.0000000000 0.0000000000\n"
794
" 0.1990000000 0.0000000000 1.0000000000\n"
795
"#"
,
"\n"
796
"B QZV3P-GTH-q3 QZV3P-GTH\n"
797
" 2\n"
798
" 2 0 1 6 4 4\n"
799
" 4.1102306804 -0.0620335875 0.0000000000 0.0000000000 0.0000000000 0.0278217612 0.0000000000 0.0000000000 0.0000000000\n"
800
" 1.7172984348 -0.1274529700 0.0000000000 0.0000000000 0.0000000000 0.1085525628 0.0000000000 0.0000000000 0.0000000000\n"
801
" 0.6589800479 0.1200448703 0.0000000000 0.0000000000 0.0000000000 0.2367567166 0.0000000000 0.0000000000 0.0000000000\n"
802
" 0.2700358860 0.5129734657 1.0000000000 0.0000000000 0.0000000000 0.3599759140 1.0000000000 0.0000000000 0.0000000000\n"
803
" 0.1081818865 0.4555842541 0.0000000000 1.0000000000 0.0000000000 0.3683676413 0.0000000000 1.0000000000 0.0000000000\n"
804
" 0.0406426579 0.0612204758 0.0000000000 0.0000000000 1.0000000000 0.1513382480 0.0000000000 0.0000000000 1.0000000000\n"
805
" 3 2 2 3 3\n"
806
" 1.1100000000 1.0000000000 0.0000000000 0.0000000000\n"
807
" 0.4020000000 0.0000000000 1.0000000000 0.0000000000\n"
808
" 0.1450000000 0.0000000000 0.0000000000 1.0000000000\n"
809
"#"
,
"\n"
810
"C SZV-GTH-q4 SZV-GTH\n"
811
" 1\n"
812
" 2 0 1 4 1 1\n"
813
" 4.3362376436 0.1490797872 -0.0878123619\n"
814
" 1.2881838513 -0.0292640031 -0.2775560300\n"
815
" 0.4037767149 -0.6882040510 -0.4712295093\n"
816
" 0.1187877657 -0.3964426906 -0.4058039291\n"
817
"#"
,
"\n"
818
"C DZVP-GTH-q4 DZVP-GTH\n"
819
" 2\n"
820
" 2 0 1 4 2 2\n"
821
" 4.3362376436 0.1490797872 0.0000000000 -0.0878123619 0.0000000000\n"
822
" 1.2881838513 -0.0292640031 0.0000000000 -0.2775560300 0.0000000000\n"
823
" 0.4037767149 -0.6882040510 0.0000000000 -0.4712295093 0.0000000000\n"
824
" 0.1187877657 -0.3964426906 1.0000000000 -0.4058039291 1.0000000000\n"
825
" 3 2 2 1 1\n"
826
" 0.5500000000 1.0000000000\n"
827
"#"
,
"\n"
828
"C TZVP-GTH-q4 TZVP-GTH\n"
829
" 2\n"
830
" 2 0 1 5 3 3\n"
831
" 5.3685662937 0.0974901974 0.0000000000 0.0000000000 -0.0510969367 0.0000000000 0.0000000000\n"
832
" 1.9830691554 0.1041996677 0.0000000000 0.0000000000 -0.1693035193 0.0000000000 0.0000000000\n"
833
" 0.6978346167 -0.3645093878 0.0000000000 0.0000000000 -0.3579933930 0.0000000000 0.0000000000\n"
834
" 0.2430968816 -0.6336931464 1.0000000000 0.0000000000 -0.4327616531 1.0000000000 0.0000000000\n"
835
" 0.0812865018 -0.1676727564 0.0000000000 1.0000000000 -0.2457672757 0.0000000000 1.0000000000\n"
836
" 3 2 2 1 1\n"
837
" 0.5500000000 1.0000000000\n"
838
"#"
,
"\n"
839
"C TZV2P-GTH-q4 TZV2P-GTH\n"
840
" 2\n"
841
" 2 0 1 5 3 3\n"
842
" 5.3685662937 0.0974901974 0.0000000000 0.0000000000 -0.0510969367 0.0000000000 0.0000000000\n"
843
" 1.9830691554 0.1041996677 0.0000000000 0.0000000000 -0.1693035193 0.0000000000 0.0000000000\n"
844
" 0.6978346167 -0.3645093878 0.0000000000 0.0000000000 -0.3579933930 0.0000000000 0.0000000000\n"
845
" 0.2430968816 -0.6336931464 1.0000000000 0.0000000000 -0.4327616531 1.0000000000 0.0000000000\n"
846
" 0.0812865018 -0.1676727564 0.0000000000 1.0000000000 -0.2457672757 0.0000000000 1.0000000000\n"
847
" 3 2 2 2 2\n"
848
" 1.0970000000 1.0000000000 0.0000000000\n"
849
" 0.3180000000 0.0000000000 1.0000000000\n"
850
"#"
,
"\n"
851
"C QZV2P-GTH-q4 QZV2P-GTH\n"
852
" 2\n"
853
" 2 0 1 6 4 4\n"
854
" 6.2117903778 -0.0646967401 0.0000000000 0.0000000000 0.0000000000 0.0325569458 0.0000000000 0.0000000000 0.0000000000\n"
855
" 2.6063423906 -0.1297753357 0.0000000000 0.0000000000 0.0000000000 0.1202876489 0.0000000000 0.0000000000 0.0000000000\n"
856
" 1.0110258071 0.1365330322 0.0000000000 0.0000000000 0.0000000000 0.2556810166 0.0000000000 0.0000000000 0.0000000000\n"
857
" 0.4099767831 0.5183875877 1.0000000000 0.0000000000 0.0000000000 0.3643736556 1.0000000000 0.0000000000 0.0000000000\n"
858
" 0.1615409293 0.4426674841 0.0000000000 1.0000000000 0.0000000000 0.3489621232 0.0000000000 1.0000000000 0.0000000000\n"
859
" 0.0597349919 0.0598757918 0.0000000000 0.0000000000 1.0000000000 0.1399973180 0.0000000000 0.0000000000 1.0000000000\n"
860
" 3 2 2 2 2\n"
861
" 1.0970000000 1.0000000000 0.0000000000\n"
862
" 0.3180000000 0.0000000000 1.0000000000\n"
863
"#"
,
"\n"
864
"C QZV3P-GTH-q4 QZV3P-GTH\n"
865
" 2\n"
866
" 2 0 1 6 4 4\n"
867
" 6.2117903778 -0.0646967401 0.0000000000 0.0000000000 0.0000000000 0.0325569458 0.0000000000 0.0000000000 0.0000000000\n"
868
" 2.6063423906 -0.1297753357 0.0000000000 0.0000000000 0.0000000000 0.1202876489 0.0000000000 0.0000000000 0.0000000000\n"
869
" 1.0110258071 0.1365330322 0.0000000000 0.0000000000 0.0000000000 0.2556810166 0.0000000000 0.0000000000 0.0000000000\n"
870
" 0.4099767831 0.5183875877 1.0000000000 0.0000000000 0.0000000000 0.3643736556 1.0000000000 0.0000000000 0.0000000000\n"
871
" 0.1615409293 0.4426674841 0.0000000000 1.0000000000 0.0000000000 0.3489621232 0.0000000000 1.0000000000 0.0000000000\n"
872
" 0.0597349919 0.0598757918 0.0000000000 0.0000000000 1.0000000000 0.1399973180 0.0000000000 0.0000000000 1.0000000000\n"
873
" 3 2 2 3 3\n"
874
" 1.8480000000 1.0000000000 0.0000000000 0.0000000000\n"
875
" 0.6490000000 0.0000000000 1.0000000000 0.0000000000\n"
876
" 0.2280000000 0.0000000000 0.0000000000 1.0000000000\n"
877
"#"
,
"\n"
878
"C aug-DZVP-GTH-q4 aug-DZVP-GTH\n"
879
" 4\n"
880
" 2 0 1 4 2 2\n"
881
" 4.3362376436 0.1490797872 0.0000000000 -0.0878123619 0.0000000000\n"
882
" 1.2881838513 -0.0292640031 0.0000000000 -0.2775560300 0.0000000000\n"
883
" 0.4037767149 -0.6882040510 0.0000000000 -0.4712295093 0.0000000000\n"
884
" 0.1187877657 -0.3964426906 1.0000000000 -0.4058039291 1.0000000000\n"
885
" 3 2 2 1 1\n"
886
" 0.5500000000 1.0000000000\n"
887
" 2 0 0 1 1\n"
888
" 0.04690000 1.0000000000\n"
889
" 2 1 1 1 1\n"
890
" 0.04041000 1.0000000000\n"
891
"#"
,
"\n"
892
"C aug-TZVP-GTH-q4 aug-TZVP-GTH\n"
893
" 4\n"
894
" 2 0 1 5 3 3\n"
895
" 5.3685662937 0.0974901974 0.0000000000 0.0000000000 -0.0510969367 0.0000000000 0.0000000000\n"
896
" 1.9830691554 0.1041996677 0.0000000000 0.0000000000 -0.1693035193 0.0000000000 0.0000000000\n"
897
" 0.6978346167 -0.3645093878 0.0000000000 0.0000000000 -0.3579933930 0.0000000000 0.0000000000\n"
898
" 0.2430968816 -0.6336931464 1.0000000000 0.0000000000 -0.4327616531 1.0000000000 0.0000000000\n"
899
" 0.0812865018 -0.1676727564 0.0000000000 1.0000000000 -0.2457672757 0.0000000000 1.0000000000\n"
900
" 3 2 2 1 1\n"
901
" 0.5500000000 1.0000000000\n"
902
" 2 0 0 1 1\n"
903
" 0.04402000 1.0000000000\n"
904
" 2 1 1 1 1\n"
905
" 0.03569000 1.0000000000\n"
906
"#"
,
"\n"
907
"C aug-TZV2P-GTH-q4 aug-TZV2P-GTH\n"
908
" 4\n"
909
" 2 0 1 5 3 3\n"
910
" 5.3685662937 0.0974901974 0.0000000000 0.0000000000 -0.0510969367 0.0000000000 0.0000000000\n"
911
" 1.9830691554 0.1041996677 0.0000000000 0.0000000000 -0.1693035193 0.0000000000 0.0000000000\n"
912
" 0.6978346167 -0.3645093878 0.0000000000 0.0000000000 -0.3579933930 0.0000000000 0.0000000000\n"
913
" 0.2430968816 -0.6336931464 1.0000000000 0.0000000000 -0.4327616531 1.0000000000 0.0000000000\n"
914
" 0.0812865018 -0.1676727564 0.0000000000 1.0000000000 -0.2457672757 0.0000000000 1.0000000000\n"
915
" 3 2 2 2 2\n"
916
" 1.0970000000 1.0000000000 0.0000000000\n"
917
" 0.3180000000 0.0000000000 1.0000000000\n"
918
" 2 0 0 1 1\n"
919
" 0.04402000 1.0000000000\n"
920
" 2 1 1 1 1\n"
921
" 0.03569000 1.0000000000\n"
922
"#"
,
"\n"
923
"C aug-QZV2P-GTH-q4 aug-QZV2P-GTH\n"
924
" 4\n"
925
" 2 0 1 6 4 4\n"
926
" 6.2117903778 -0.0646967401 0.0000000000 0.0000000000 0.0000000000 0.0325569458 0.0000000000 0.0000000000 0.0000000000\n"
927
" 2.6063423906 -0.1297753357 0.0000000000 0.0000000000 0.0000000000 0.1202876489 0.0000000000 0.0000000000 0.0000000000\n"
928
" 1.0110258071 0.1365330322 0.0000000000 0.0000000000 0.0000000000 0.2556810166 0.0000000000 0.0000000000 0.0000000000\n"
929
" 0.4099767831 0.5183875877 1.0000000000 0.0000000000 0.0000000000 0.3643736556 1.0000000000 0.0000000000 0.0000000000\n"
930
" 0.1615409293 0.4426674841 0.0000000000 1.0000000000 0.0000000000 0.3489621232 0.0000000000 1.0000000000 0.0000000000\n"
931
" 0.0597349919 0.0598757918 0.0000000000 0.0000000000 1.0000000000 0.1399973180 0.0000000000 0.0000000000 1.0000000000\n"
932
" 3 2 2 2 2\n"
933
" 1.0970000000 1.0000000000 0.0000000000\n"
934
" 0.3180000000 0.0000000000 1.0000000000\n"
935
" 2 0 0 1 1\n"
936
" 0.04145000 1.0000000000\n"
937
" 2 1 1 1 1\n"
938
" 0.03218000 1.0000000000\n"
939
"#"
,
"\n"
940
"C aug-QZV3P-GTH-q4 aug-QZV3P-GTH\n"
941
" 4\n"
942
" 2 0 1 6 4 4\n"
943
" 6.2117903778 -0.0646967401 0.0000000000 0.0000000000 0.0000000000 0.0325569458 0.0000000000 0.0000000000 0.0000000000\n"
944
" 2.6063423906 -0.1297753357 0.0000000000 0.0000000000 0.0000000000 0.1202876489 0.0000000000 0.0000000000 0.0000000000\n"
945
" 1.0110258071 0.1365330322 0.0000000000 0.0000000000 0.0000000000 0.2556810166 0.0000000000 0.0000000000 0.0000000000\n"
946
" 0.4099767831 0.5183875877 1.0000000000 0.0000000000 0.0000000000 0.3643736556 1.0000000000 0.0000000000 0.0000000000\n"
947
" 0.1615409293 0.4426674841 0.0000000000 1.0000000000 0.0000000000 0.3489621232 0.0000000000 1.0000000000 0.0000000000\n"
948
" 0.0597349919 0.0598757918 0.0000000000 0.0000000000 1.0000000000 0.1399973180 0.0000000000 0.0000000000 1.0000000000\n"
949
" 3 2 2 3 3\n"
950
" 1.8480000000 1.0000000000 0.0000000000 0.0000000000\n"
951
" 0.6490000000 0.0000000000 1.0000000000 0.0000000000\n"
952
" 0.2280000000 0.0000000000 0.0000000000 1.0000000000\n"
953
" 2 0 0 1 1\n"
954
" 0.04145000 1.0000000000\n"
955
" 2 1 1 1 1\n"
956
" 0.03218000 1.0000000000\n"
957
"#"
,
"\n"
958
"N SZV-GTH-q5 SZV-GTH\n"
959
" 1\n"
960
" 2 0 1 4 1 1\n"
961
" 6.1526903413 0.1506300537 -0.0950603476\n"
962
" 1.8236332280 -0.0360100734 -0.2918864295\n"
963
" 0.5676628870 -0.6942023212 -0.4739050050\n"
964
" 0.1628222852 -0.3878929987 -0.3893418670\n"
965
"#"
,
"\n"
966
"N DZVP-GTH-q5 DZVP-GTH\n"
967
" 2\n"
968
" 2 0 1 4 2 2\n"
969
" 6.1526903413 0.1506300537 0.0000000000 -0.0950603476 0.0000000000\n"
970
" 1.8236332280 -0.0360100734 0.0000000000 -0.2918864295 0.0000000000\n"
971
" 0.5676628870 -0.6942023212 0.0000000000 -0.4739050050 0.0000000000\n"
972
" 0.1628222852 -0.3878929987 1.0000000000 -0.3893418670 1.0000000000\n"
973
" 3 2 2 1 1\n"
974
" 0.8170000000 1.0000000000\n"
975
"#"
,
"\n"
976
"N TZVP-GTH-q5 TZVP-GTH\n"
977
" 2\n"
978
" 2 0 1 5 3 3\n"
979
" 7.6227447102 0.0983924689 0.0000000000 0.0000000000 -0.0561654555 0.0000000000 0.0000000000\n"
980
" 2.7970605447 0.1045217098 0.0000000000 0.0000000000 -0.1798165209 0.0000000000 0.0000000000\n"
981
" 0.9909765447 -0.3742661352 0.0000000000 0.0000000000 -0.3653986185 0.0000000000 0.0000000000\n"
982
" 0.3417314862 -0.6278094034 1.0000000000 0.0000000000 -0.4259126207 1.0000000000 0.0000000000\n"
983
" 0.1116822743 -0.1675236192 0.0000000000 1.0000000000 -0.2366040346 0.0000000000 1.0000000000\n"
984
" 3 2 2 1 1\n"
985
" 0.8170000000 1.0000000000\n"
986
"#"
,
"\n"
987
"N TZV2P-GTH-q5 TZV2P-GTH\n"
988
" 2\n"
989
" 2 0 1 5 3 3\n"
990
" 7.6227447102 0.0983924689 0.0000000000 0.0000000000 -0.0561654555 0.0000000000 0.0000000000\n"
991
" 2.7970605447 0.1045217098 0.0000000000 0.0000000000 -0.1798165209 0.0000000000 0.0000000000\n"
992
" 0.9909765447 -0.3742661352 0.0000000000 0.0000000000 -0.3653986185 0.0000000000 0.0000000000\n"
993
" 0.3417314862 -0.6278094034 1.0000000000 0.0000000000 -0.4259126207 1.0000000000 0.0000000000\n"
994
" 0.1116822743 -0.1675236192 0.0000000000 1.0000000000 -0.2366040346 0.0000000000 1.0000000000\n"
995
" 3 2 2 2 2\n"
996
" 1.6540000000 1.0000000000 0.0000000000\n"
997
" 0.4690000000 0.0000000000 1.0000000000\n"
998
"#"
,
"\n"
999
"N QZV2P-GTH-q5 QZV2P-GTH\n"
1000
" 2\n"
1001
" 2 0 1 6 4 4\n"
1002
" 8.8030997240 -0.0653598725 0.0000000000 0.0000000000 0.0000000000 0.0363703004 0.0000000000 0.0000000000 0.0000000000\n"
1003
" 3.6785202400 -0.1318019698 0.0000000000 0.0000000000 0.0000000000 0.1277243136 0.0000000000 0.0000000000 0.0000000000\n"
1004
" 1.4352947631 0.1465239013 0.0000000000 0.0000000000 0.0000000000 0.2667499496 0.0000000000 0.0000000000 0.0000000000\n"
1005
" 0.5774326402 0.5201300002 1.0000000000 0.0000000000 0.0000000000 0.3658846849 1.0000000000 0.0000000000 0.0000000000\n"
1006
" 0.2247320708 0.4360365020 0.0000000000 1.0000000000 0.0000000000 0.3370061673 0.0000000000 1.0000000000 0.0000000000\n"
1007
" 0.0818920852 0.0597929754 0.0000000000 0.0000000000 1.0000000000 0.1349212947 0.0000000000 0.0000000000 1.0000000000\n"
1008
" 3 2 2 2 2\n"
1009
" 1.6540000000 1.0000000000 0.0000000000\n"
1010
" 0.4690000000 0.0000000000 1.0000000000\n"
1011
"#"
,
"\n"
1012
"N QZV3P-GTH-q5 QZV3P-GTH\n"
1013
" 2\n"
1014
" 2 0 1 6 4 4\n"
1015
" 8.8030997240 -0.0653598725 0.0000000000 0.0000000000 0.0000000000 0.0363703004 0.0000000000 0.0000000000 0.0000000000\n"
1016
" 3.6785202400 -0.1318019698 0.0000000000 0.0000000000 0.0000000000 0.1277243136 0.0000000000 0.0000000000 0.0000000000\n"
1017
" 1.4352947631 0.1465239013 0.0000000000 0.0000000000 0.0000000000 0.2667499496 0.0000000000 0.0000000000 0.0000000000\n"
1018
" 0.5774326402 0.5201300002 1.0000000000 0.0000000000 0.0000000000 0.3658846849 1.0000000000 0.0000000000 0.0000000000\n"
1019
" 0.2247320708 0.4360365020 0.0000000000 1.0000000000 0.0000000000 0.3370061673 0.0000000000 1.0000000000 0.0000000000\n"
1020
" 0.0818920852 0.0597929754 0.0000000000 0.0000000000 1.0000000000 0.1349212947 0.0000000000 0.0000000000 1.0000000000\n"
1021
" 3 2 2 3 3\n"
1022
" 2.8370000000 1.0000000000 0.0000000000 0.0000000000\n"
1023
" 0.9680000000 0.0000000000 1.0000000000 0.0000000000\n"
1024
" 0.3350000000 0.0000000000 0.0000000000 1.0000000000\n"
1025
"#"
,
"\n"
1026
"N aug-DZVP-GTH-q5 aug-DZVP-GTH\n"
1027
" 4\n"
1028
" 2 0 1 4 2 2\n"
1029
" 6.1526903413 0.1506300537 0.0000000000 -0.0950603476 0.0000000000\n"
1030
" 1.8236332280 -0.0360100734 0.0000000000 -0.2918864295 0.0000000000\n"
1031
" 0.5676628870 -0.6942023212 0.0000000000 -0.4739050050 0.0000000000\n"
1032
" 0.1628222852 -0.3878929987 1.0000000000 -0.3893418670 1.0000000000\n"
1033
" 3 2 2 1 1\n"
1034
" 0.8170000000 1.0000000000\n"
1035
" 2 0 0 1 1\n"
1036
" 0.06124000 1.0000000000\n"
1037
" 2 1 1 1 1\n"
1038
" 0.05611000 1.0000000000\n"
1039
"#"
,
"\n"
1040
"N aug-TZVP-GTH-q5 aug-TZVP-GTH\n"
1041
" 4\n"
1042
" 2 0 1 5 3 3\n"
1043
" 7.6227447102 0.0983924689 0.0000000000 0.0000000000 -0.0561654555 0.0000000000 0.0000000000\n"
1044
" 2.7970605447 0.1045217098 0.0000000000 0.0000000000 -0.1798165209 0.0000000000 0.0000000000\n"
1045
" 0.9909765447 -0.3742661352 0.0000000000 0.0000000000 -0.3653986185 0.0000000000 0.0000000000\n"
1046
" 0.3417314862 -0.6278094034 1.0000000000 0.0000000000 -0.4259126207 1.0000000000 0.0000000000\n"
1047
" 0.1116822743 -0.1675236192 0.0000000000 1.0000000000 -0.2366040346 0.0000000000 1.0000000000\n"
1048
" 3 2 2 1 1\n"
1049
" 0.8170000000 1.0000000000\n"
1050
" 2 0 0 1 1\n"
1051
" 0.05760000 1.0000000000\n"
1052
" 2 1 1 1 1\n"
1053
" 0.04910000 1.0000000000\n"
1054
"#"
,
"\n"
1055
"N aug-TZV2P-GTH-q5 aug-TZV2P-GTH\n"
1056
" 4\n"
1057
" 2 0 1 5 3 3\n"
1058
" 7.6227447102 0.0983924689 0.0000000000 0.0000000000 -0.0561654555 0.0000000000 0.0000000000\n"
1059
" 2.7970605447 0.1045217098 0.0000000000 0.0000000000 -0.1798165209 0.0000000000 0.0000000000\n"
1060
" 0.9909765447 -0.3742661352 0.0000000000 0.0000000000 -0.3653986185 0.0000000000 0.0000000000\n"
1061
" 0.3417314862 -0.6278094034 1.0000000000 0.0000000000 -0.4259126207 1.0000000000 0.0000000000\n"
1062
" 0.1116822743 -0.1675236192 0.0000000000 1.0000000000 -0.2366040346 0.0000000000 1.0000000000\n"
1063
" 3 2 2 2 2\n"
1064
" 1.6540000000 1.0000000000 0.0000000000\n"
1065
" 0.4690000000 0.0000000000 1.0000000000\n"
1066
" 2 0 0 1 1\n"
1067
" 0.05760000 1.0000000000\n"
1068
" 2 1 1 1 1\n"
1069
" 0.04910000 1.0000000000\n"
1070
"#"
,
"\n"
1071
"N aug-QZV2P-GTH-q5 aug-QZV2P-GTH\n"
1072
" 4\n"
1073
" 2 0 1 6 4 4\n"
1074
" 8.8030997240 -0.0653598725 0.0000000000 0.0000000000 0.0000000000 0.0363703004 0.0000000000 0.0000000000 0.0000000000\n"
1075
" 3.6785202400 -0.1318019698 0.0000000000 0.0000000000 0.0000000000 0.1277243136 0.0000000000 0.0000000000 0.0000000000\n"
1076
" 1.4352947631 0.1465239013 0.0000000000 0.0000000000 0.0000000000 0.2667499496 0.0000000000 0.0000000000 0.0000000000\n"
1077
" 0.5774326402 0.5201300002 1.0000000000 0.0000000000 0.0000000000 0.3658846849 1.0000000000 0.0000000000 0.0000000000\n"
1078
" 0.2247320708 0.4360365020 0.0000000000 1.0000000000 0.0000000000 0.3370061673 0.0000000000 1.0000000000 0.0000000000\n"
1079
" 0.0818920852 0.0597929754 0.0000000000 0.0000000000 1.0000000000 0.1349212947 0.0000000000 0.0000000000 1.0000000000\n"
1080
" 3 2 2 2 2\n"
1081
" 1.6540000000 1.0000000000 0.0000000000\n"
1082
" 0.4690000000 0.0000000000 1.0000000000\n"
1083
" 2 0 0 1 1\n"
1084
" 0.05464000 1.0000000000\n"
1085
" 2 1 1 1 1\n"
1086
" 0.04402000 1.0000000000\n"
1087
"#"
,
"\n"
1088
"N aug-QZV3P-GTH-q5 aug-QZV3P-GTH\n"
1089
" 4\n"
1090
" 2 0 1 6 4 4\n"
1091
" 8.8030997240 -0.0653598725 0.0000000000 0.0000000000 0.0000000000 0.0363703004 0.0000000000 0.0000000000 0.0000000000\n"
1092
" 3.6785202400 -0.1318019698 0.0000000000 0.0000000000 0.0000000000 0.1277243136 0.0000000000 0.0000000000 0.0000000000\n"
1093
" 1.4352947631 0.1465239013 0.0000000000 0.0000000000 0.0000000000 0.2667499496 0.0000000000 0.0000000000 0.0000000000\n"
1094
" 0.5774326402 0.5201300002 1.0000000000 0.0000000000 0.0000000000 0.3658846849 1.0000000000 0.0000000000 0.0000000000\n"
1095
" 0.2247320708 0.4360365020 0.0000000000 1.0000000000 0.0000000000 0.3370061673 0.0000000000 1.0000000000 0.0000000000\n"
1096
" 0.0818920852 0.0597929754 0.0000000000 0.0000000000 1.0000000000 0.1349212947 0.0000000000 0.0000000000 1.0000000000\n"
1097
" 3 2 2 3 3\n"
1098
" 2.8370000000 1.0000000000 0.0000000000 0.0000000000\n"
1099
" 0.9680000000 0.0000000000 1.0000000000 0.0000000000\n"
1100
" 0.3350000000 0.0000000000 0.0000000000 1.0000000000\n"
1101
" 2 0 0 1 1\n"
1102
" 0.05464000 1.0000000000\n"
1103
" 2 1 1 1 1\n"
1104
" 0.04402000 1.0000000000\n"
1105
"#"
,
"\n"
1106
"O SZV-GTH-q6 SZV-GTH\n"
1107
" 1\n"
1108
" 2 0 1 4 1 1\n"
1109
" 8.3043855492 0.1510165999 -0.0995679273\n"
1110
" 2.4579484191 -0.0393195364 -0.3011422449\n"
1111
" 0.7597373434 -0.6971724029 -0.4750857083\n"
1112
" 0.2136388632 -0.3841133622 -0.3798777957\n"
1113
"#"
,
"\n"
1114
"O DZVP-GTH-q6 DZVP-GTH\n"
1115
" 2\n"
1116
" 2 0 1 4 2 2\n"
1117
" 8.3043855492 0.1510165999 0.0000000000 -0.0995679273 0.0000000000\n"
1118
" 2.4579484191 -0.0393195364 0.0000000000 -0.3011422449 0.0000000000\n"
1119
" 0.7597373434 -0.6971724029 0.0000000000 -0.4750857083 0.0000000000\n"
1120
" 0.2136388632 -0.3841133622 1.0000000000 -0.3798777957 1.0000000000\n"
1121
" 3 2 2 1 1\n"
1122
" 1.1850000000 1.0000000000\n"
1123
"#"
,
"\n"
1124
"O TZVP-GTH-q6 TZVP-GTH\n"
1125
" 2\n"
1126
" 2 0 1 5 3 3\n"
1127
" 10.2674419938 0.0989598460 0.0000000000 0.0000000000 -0.0595856940 0.0000000000 0.0000000000\n"
1128
" 3.7480495696 0.1041178339 0.0000000000 0.0000000000 -0.1875649045 0.0000000000 0.0000000000\n"
1129
" 1.3308337704 -0.3808255700 0.0000000000 0.0000000000 -0.3700707718 0.0000000000 0.0000000000\n"
1130
" 0.4556802254 -0.6232449802 1.0000000000 0.0000000000 -0.4204922615 1.0000000000 0.0000000000\n"
1131
" 0.1462920596 -0.1677863491 0.0000000000 1.0000000000 -0.2313901687 0.0000000000 1.0000000000\n"
1132
" 3 2 2 1 1\n"
1133
" 1.1850000000 1.0000000000\n"
1134
"#"
,
"\n"
1135
"O TZV2P-GTH-q6 TZV2P-GTH\n"
1136
" 2\n"
1137
" 2 0 1 5 3 3\n"
1138
" 10.2674419938 0.0989598460 0.0000000000 0.0000000000 -0.0595856940 0.0000000000 0.0000000000\n"
1139
" 3.7480495696 0.1041178339 0.0000000000 0.0000000000 -0.1875649045 0.0000000000 0.0000000000\n"
1140
" 1.3308337704 -0.3808255700 0.0000000000 0.0000000000 -0.3700707718 0.0000000000 0.0000000000\n"
1141
" 0.4556802254 -0.6232449802 1.0000000000 0.0000000000 -0.4204922615 1.0000000000 0.0000000000\n"
1142
" 0.1462920596 -0.1677863491 0.0000000000 1.0000000000 -0.2313901687 0.0000000000 1.0000000000\n"
1143
" 3 2 2 2 2\n"
1144
" 2.3140000000 1.0000000000 0.0000000000\n"
1145
" 0.6450000000 0.0000000000 1.0000000000\n"
1146
"#"
,
"\n"
1147
"O QZV2P-GTH-q6 QZV2P-GTH\n"
1148
" 2\n"
1149
" 2 0 1 6 4 4\n"
1150
" 11.8298677444 -0.0658681959 0.0000000000 0.0000000000 0.0000000000 0.0389990698 0.0000000000 0.0000000000 0.0000000000\n"
1151
" 4.9326307395 -0.1327117781 0.0000000000 0.0000000000 0.0000000000 0.1329824319 0.0000000000 0.0000000000 0.0000000000\n"
1152
" 1.9312997298 0.1529660213 0.0000000000 0.0000000000 0.0000000000 0.2737974007 0.0000000000 0.0000000000 0.0000000000\n"
1153
" 0.7724003899 0.5206439978 1.0000000000 0.0000000000 0.0000000000 0.3663338041 1.0000000000 0.0000000000 0.0000000000\n"
1154
" 0.2976334392 0.4322622254 0.0000000000 1.0000000000 0.0000000000 0.3292638764 0.0000000000 1.0000000000 0.0000000000\n"
1155
" 0.1070061063 0.0599977177 0.0000000000 0.0000000000 1.0000000000 0.1324571183 0.0000000000 0.0000000000 1.0000000000\n"
1156
" 3 2 2 2 2\n"
1157
" 2.3140000000 1.0000000000 0.0000000000\n"
1158
" 0.6450000000 0.0000000000 1.0000000000\n"
1159
"#"
,
"\n"
1160
"O QZV3P-GTH-q6 QZV3P-GTH\n"
1161
" 2\n"
1162
" 2 0 1 6 4 4\n"
1163
" 11.8298677444 -0.0658681959 0.0000000000 0.0000000000 0.0000000000 0.0389990698 0.0000000000 0.0000000000 0.0000000000\n"
1164
" 4.9326307395 -0.1327117781 0.0000000000 0.0000000000 0.0000000000 0.1329824319 0.0000000000 0.0000000000 0.0000000000\n"
1165
" 1.9312997298 0.1529660213 0.0000000000 0.0000000000 0.0000000000 0.2737974007 0.0000000000 0.0000000000 0.0000000000\n"
1166
" 0.7724003899 0.5206439978 1.0000000000 0.0000000000 0.0000000000 0.3663338041 1.0000000000 0.0000000000 0.0000000000\n"
1167
" 0.2976334392 0.4322622254 0.0000000000 1.0000000000 0.0000000000 0.3292638764 0.0000000000 1.0000000000 0.0000000000\n"
1168
" 0.1070061063 0.0599977177 0.0000000000 0.0000000000 1.0000000000 0.1324571183 0.0000000000 0.0000000000 1.0000000000\n"
1169
" 3 2 2 3 3\n"
1170
" 3.7750000000 1.0000000000 0.0000000000 0.0000000000\n"
1171
" 1.3000000000 0.0000000000 1.0000000000 0.0000000000\n"
1172
" 0.4440000000 0.0000000000 0.0000000000 1.0000000000\n"
1173
"#"
,
"\n"
1174
"O aug-DZVP-GTH-q6 aug-DZVP-GTH\n"
1175
" 4\n"
1176
" 2 0 1 4 2 2\n"
1177
" 8.3043855492 0.1510165999 0.0000000000 -0.0995679273 0.0000000000\n"
1178
" 2.4579484191 -0.0393195364 0.0000000000 -0.3011422449 0.0000000000\n"
1179
" 0.7597373434 -0.6971724029 0.0000000000 -0.4750857083 0.0000000000\n"
1180
" 0.2136388632 -0.3841133622 1.0000000000 -0.3798777957 1.0000000000\n"
1181
" 3 2 2 1 1\n"
1182
" 1.1850000000 1.0000000000\n"
1183
" 4 0 0 1 1\n"
1184
" 0.0789600000 1.0000000000\n"
1185
" 4 1 1 1 1\n"
1186
" 0.0685600000 1.0000000000\n"
1187
"#"
,
"\n"
1188
"O aug-TZVP-GTH-q6 aug-TZVP-GTH\n"
1189
" 4\n"
1190
" 2 0 1 5 3 3\n"
1191
" 10.2674419938 0.0989598460 0.0000000000 0.0000000000 -0.0595856940 0.0000000000 0.0000000000 0.0000000000\n"
1192
" 3.7480495696 0.1041178339 0.0000000000 0.0000000000 -0.1875649045 0.0000000000 0.0000000000 0.0000000000\n"
1193
" 1.3308337704 -0.3808255700 0.0000000000 0.0000000000 -0.3700707718 0.0000000000 0.0000000000 0.0000000000\n"
1194
" 0.4556802254 -0.6232449802 1.0000000000 0.0000000000 -0.4204922615 1.0000000000 0.0000000000 0.0000000000\n"
1195
" 0.1462920596 -0.1677863491 0.0000000000 1.0000000000 -0.2313901687 0.0000000000 1.0000000000 0.0000000000\n"
1196
" 3 2 2 1 1\n"
1197
" 1.1850000000 1.0000000000\n"
1198
" 5 0 0 1 1\n"
1199
" 0.0737600000 1.0000000000\n"
1200
" 5 1 1 1 1\n"
1201
" 0.0597400000 1.0000000000\n"
1202
"#"
,
"\n"
1203
"O aug-TZV2P-GTH-q6 aug-TZV2P-GTH\n"
1204
" 4\n"
1205
" 2 0 1 5 3 3\n"
1206
" 10.2674419938 0.0989598460 0.0000000000 0.0000000000 -0.0595856940 0.0000000000 0.0000000000 0.0000000000\n"
1207
" 3.7480495696 0.1041178339 0.0000000000 0.0000000000 -0.1875649045 0.0000000000 0.0000000000 0.0000000000\n"
1208
" 1.3308337704 -0.3808255700 0.0000000000 0.0000000000 -0.3700707718 0.0000000000 0.0000000000 0.0000000000\n"
1209
" 0.4556802254 -0.6232449802 1.0000000000 0.0000000000 -0.4204922615 1.0000000000 0.0000000000 0.0000000000\n"
1210
" 0.1462920596 -0.1677863491 0.0000000000 1.0000000000 -0.2313901687 0.0000000000 1.0000000000 0.0000000000\n"
1211
" 3 2 2 2 2\n"
1212
" 2.3140000000 1.0000000000 0.0000000000\n"
1213
" 0.6450000000 0.0000000000 1.0000000000\n"
1214
" 5 0 0 1 1\n"
1215
" 0.0737600000 1.0000000000\n"
1216
" 5 1 1 1 1\n"
1217
" 0.0597400000 1.0000000000\n"
1218
"#"
,
"\n"
1219
"O aug-QZV2P-GTH-q6 aug-QZV2P-GTH\n"
1220
" 4\n"
1221
" 2 0 1 6 4 4\n"
1222
" 11.8298677444 -0.0658681959 0.0000000000 0.0000000000 0.0000000000 0.0389990698 0.0000000000 0.0000000000 0.0000000000\n"
1223
" 4.9326307395 -0.1327117781 0.0000000000 0.0000000000 0.0000000000 0.1329824319 0.0000000000 0.0000000000 0.0000000000\n"
1224
" 1.9312997298 0.1529660213 0.0000000000 0.0000000000 0.0000000000 0.2737974007 0.0000000000 0.0000000000 0.0000000000\n"
1225
" 0.7724003899 0.5206439978 1.0000000000 0.0000000000 0.0000000000 0.3663338041 1.0000000000 0.0000000000 0.0000000000\n"
1226
" 0.2976334392 0.4322622254 0.0000000000 1.0000000000 0.0000000000 0.3292638764 0.0000000000 1.0000000000 0.0000000000\n"
1227
" 0.1070061063 0.0599977177 0.0000000000 0.0000000000 1.0000000000 0.1324571183 0.0000000000 0.0000000000 1.0000000000\n"
1228
" 3 2 2 2 2\n"
1229
" 2.3140000000 1.0000000000 0.0000000000\n"
1230
" 0.6450000000 0.0000000000 1.0000000000\n"
1231
" 6 0 0 1 1\n"
1232
" 0.0695900000 1.0000000000\n"
1233
" 6 1 1 1 1\n"
1234
" 0.0534800000 1.0000000000\n"
1235
"#"
,
"\n"
1236
"O aug-QZV3P-GTH-q6 aug-QZV3P-GTH\n"
1237
" 4\n"
1238
" 2 0 1 6 4 4\n"
1239
" 11.8298677444 -0.0658681959 0.0000000000 0.0000000000 0.0000000000 0.0389990698 0.0000000000 0.0000000000 0.0000000000\n"
1240
" 4.9326307395 -0.1327117781 0.0000000000 0.0000000000 0.0000000000 0.1329824319 0.0000000000 0.0000000000 0.0000000000\n"
1241
" 1.9312997298 0.1529660213 0.0000000000 0.0000000000 0.0000000000 0.2737974007 0.0000000000 0.0000000000 0.0000000000\n"
1242
" 0.7724003899 0.5206439978 1.0000000000 0.0000000000 0.0000000000 0.3663338041 1.0000000000 0.0000000000 0.0000000000\n"
1243
" 0.2976334392 0.4322622254 0.0000000000 1.0000000000 0.0000000000 0.3292638764 0.0000000000 1.0000000000 0.0000000000\n"
1244
" 0.1070061063 0.0599977177 0.0000000000 0.0000000000 1.0000000000 0.1324571183 0.0000000000 0.0000000000 1.0000000000\n"
1245
" 3 2 2 3 3\n"
1246
" 3.7750000000 1.0000000000 0.0000000000 0.0000000000\n"
1247
" 1.3000000000 0.0000000000 1.0000000000 0.0000000000\n"
1248
" 0.4440000000 0.0000000000 0.0000000000 1.0000000000\n"
1249
" 6 0 0 1 1\n"
1250
" 0.0695900000 1.0000000000\n"
1251
" 6 1 1 1 1\n"
1252
" 0.0534800000 1.0000000000\n"
1253
"#"
,
"\n"
1254
"F SZV-GTH-q7 SZV-GTH\n"
1255
" 1\n"
1256
" 2 0 1 4 1 1\n"
1257
" 10.7079832847 0.1525178777 -0.1028649478\n"
1258
" 3.1757210204 -0.0450363043 -0.3085265610\n"
1259
" 0.9750975650 -0.6987425604 -0.4757649909\n"
1260
" 0.2701246771 -0.3801470341 -0.3724954705\n"
1261
"#"
,
"\n"
1262
"F DZVP-GTH-q7 DZVP-GTH\n"
1263
" 2\n"
1264
" 2 0 1 4 2 2\n"
1265
" 10.7079832847 0.1525178777 0.0000000000 -0.1028649478 0.0000000000\n"
1266
" 3.1757210204 -0.0450363043 0.0000000000 -0.3085265610 0.0000000000\n"
1267
" 0.9750975650 -0.6987425604 0.0000000000 -0.4757649909 0.0000000000\n"
1268
" 0.2701246771 -0.3801470341 1.0000000000 -0.3724954705 1.0000000000\n"
1269
" 3 2 2 1 1\n"
1270
" 1.6400000000 1.0000000000\n"
1271
"#"
,
"\n"
1272
"F TZVP-GTH-q7 TZVP-GTH\n"
1273
" 2\n"
1274
" 2 0 1 5 3 3\n"
1275
" 13.1625129789 0.1014784435 0.0000000000 0.0000000000 -0.0624161251 0.0000000000 0.0000000000\n"
1276
" 4.7972015127 0.1001604122 0.0000000000 0.0000000000 -0.1948710850 0.0000000000 0.0000000000\n"
1277
" 1.7049975196 -0.3881644200 0.0000000000 0.0000000000 -0.3737338926 0.0000000000 0.0000000000\n"
1278
" 0.5814471097 -0.6179394476 1.0000000000 0.0000000000 -0.4151939502 1.0000000000 0.0000000000\n"
1279
" 0.1842582220 -0.1660215122 0.0000000000 1.0000000000 -0.2267411587 0.0000000000 1.0000000000\n"
1280
" 3 2 2 1 1\n"
1281
" 1.6400000000 1.0000000000\n"
1282
"#"
,
"\n"
1283
"F TZV2P-GTH-q7 TZV2P-GTH\n"
1284
" 2\n"
1285
" 2 0 1 5 3 3\n"
1286
" 13.1625129789 0.1014784435 0.0000000000 0.0000000000 -0.0624161251 0.0000000000 0.0000000000\n"
1287
" 4.7972015127 0.1001604122 0.0000000000 0.0000000000 -0.1948710850 0.0000000000 0.0000000000\n"
1288
" 1.7049975196 -0.3881644200 0.0000000000 0.0000000000 -0.3737338926 0.0000000000 0.0000000000\n"
1289
" 0.5814471097 -0.6179394476 1.0000000000 0.0000000000 -0.4151939502 1.0000000000 0.0000000000\n"
1290
" 0.1842582220 -0.1660215122 0.0000000000 1.0000000000 -0.2267411587 0.0000000000 1.0000000000\n"
1291
" 3 2 2 2 2\n"
1292
" 3.1070000000 1.0000000000 0.0000000000\n"
1293
" 0.8550000000 0.0000000000 1.0000000000\n"
1294
"#"
,
"\n"
1295
"F QZV2P-GTH-q7 QZV2P-GTH\n"
1296
" 2\n"
1297
" 2 0 1 6 4 4\n"
1298
" 15.1623003547 -0.0676084899 0.0000000000 0.0000000000 0.0000000000 0.0407647530 0.0000000000 0.0000000000 0.0000000000\n"
1299
" 6.3418425141 -0.1317375108 0.0000000000 0.0000000000 0.0000000000 0.1374408584 0.0000000000 0.0000000000 0.0000000000\n"
1300
" 2.4900230297 0.1587177173 0.0000000000 0.0000000000 0.0000000000 0.2789708771 0.0000000000 0.0000000000 0.0000000000\n"
1301
" 0.9919240308 0.5210056191 1.0000000000 0.0000000000 0.0000000000 0.3662011969 1.0000000000 0.0000000000 0.0000000000\n"
1302
" 0.3793151196 0.4286790556 0.0000000000 1.0000000000 0.0000000000 0.3234540792 0.0000000000 1.0000000000 0.0000000000\n"
1303
" 0.1348132586 0.0598520782 0.0000000000 0.0000000000 1.0000000000 0.1307942509 0.0000000000 0.0000000000 1.0000000000\n"
1304
" 3 2 2 2 2\n"
1305
" 3.1070000000 1.0000000000 0.0000000000\n"
1306
" 0.8550000000 0.0000000000 1.0000000000\n"
1307
"#"
,
"\n"
1308
"F QZV3P-GTH-q7 QZV3P-GTH\n"
1309
" 2\n"
1310
" 2 0 1 6 4 4\n"
1311
" 15.1623003547 -0.0676084899 0.0000000000 0.0000000000 0.0000000000 0.0407647530 0.0000000000 0.0000000000 0.0000000000\n"
1312
" 6.3418425141 -0.1317375108 0.0000000000 0.0000000000 0.0000000000 0.1374408584 0.0000000000 0.0000000000 0.0000000000\n"
1313
" 2.4900230297 0.1587177173 0.0000000000 0.0000000000 0.0000000000 0.2789708771 0.0000000000 0.0000000000 0.0000000000\n"
1314
" 0.9919240308 0.5210056191 1.0000000000 0.0000000000 0.0000000000 0.3662011969 1.0000000000 0.0000000000 0.0000000000\n"
1315
" 0.3793151196 0.4286790556 0.0000000000 1.0000000000 0.0000000000 0.3234540792 0.0000000000 1.0000000000 0.0000000000\n"
1316
" 0.1348132586 0.0598520782 0.0000000000 0.0000000000 1.0000000000 0.1307942509 0.0000000000 0.0000000000 1.0000000000\n"
1317
" 3 2 2 3 3\n"
1318
" 5.0140000000 1.0000000000 0.0000000000 0.0000000000\n"
1319
" 1.7250000000 0.0000000000 1.0000000000 0.0000000000\n"
1320
" 0.5860000000 0.0000000000 0.0000000000 1.0000000000\n"
1321
"#"
,
"\n"
1322
"F aug-DZVP-GTH-q7 aug-DZVP-GTH\n"
1323
" 4\n"
1324
" 2 0 1 4 2 2\n"
1325
" 10.7079832847 0.1525178777 0.0000000000 -0.1028649478 0.0000000000\n"
1326
" 3.1757210204 -0.0450363043 0.0000000000 -0.3085265610 0.0000000000\n"
1327
" 0.9750975650 -0.6987425604 0.0000000000 -0.4757649909 0.0000000000\n"
1328
" 0.2701246771 -0.3801470341 1.0000000000 -0.3724954705 1.0000000000\n"
1329
" 3 2 2 1 1\n"
1330
" 1.6400000000 1.0000000000\n"
1331
" 2 0 0 1 1\n"
1332
" 0.09863000 1.0000000000\n"
1333
" 2 1 1 1 1\n"
1334
" 0.08502000 1.0000000000\n"
1335
"#"
,
"\n"
1336
"F aug-TZVP-GTH-q7 aug-TZVP-GTH\n"
1337
" 4\n"
1338
" 2 0 1 5 3 3\n"
1339
" 13.1625129789 0.1014784435 0.0000000000 0.0000000000 -0.0624161251 0.0000000000 0.0000000000\n"
1340
" 4.7972015127 0.1001604122 0.0000000000 0.0000000000 -0.1948710850 0.0000000000 0.0000000000\n"
1341
" 1.7049975196 -0.3881644200 0.0000000000 0.0000000000 -0.3737338926 0.0000000000 0.0000000000\n"
1342
" 0.5814471097 -0.6179394476 1.0000000000 0.0000000000 -0.4151939502 1.0000000000 0.0000000000\n"
1343
" 0.1842582220 -0.1660215122 0.0000000000 1.0000000000 -0.2267411587 0.0000000000 1.0000000000\n"
1344
" 3 2 2 1 1\n"
1345
" 1.6400000000 1.0000000000\n"
1346
" 2 0 0 1 1\n"
1347
" 0.09158000 1.0000000000\n"
1348
" 2 1 1 1 1\n"
1349
" 0.07361000 1.0000000000\n"
1350
"#"
,
"\n"
1351
"F aug-TZV2P-GTH-q7 aug-TZV2P-GTH\n"
1352
" 4\n"
1353
" 2 0 1 5 3 3\n"
1354
" 13.1625129789 0.1014784435 0.0000000000 0.0000000000 -0.0624161251 0.0000000000 0.0000000000\n"
1355
" 4.7972015127 0.1001604122 0.0000000000 0.0000000000 -0.1948710850 0.0000000000 0.0000000000\n"
1356
" 1.7049975196 -0.3881644200 0.0000000000 0.0000000000 -0.3737338926 0.0000000000 0.0000000000\n"
1357
" 0.5814471097 -0.6179394476 1.0000000000 0.0000000000 -0.4151939502 1.0000000000 0.0000000000\n"
1358
" 0.1842582220 -0.1660215122 0.0000000000 1.0000000000 -0.2267411587 0.0000000000 1.0000000000\n"
1359
" 3 2 2 2 2\n"
1360
" 3.1070000000 1.0000000000 0.0000000000\n"
1361
" 0.8550000000 0.0000000000 1.0000000000\n"
1362
" 2 0 0 1 1\n"
1363
" 0.09158000 1.0000000000\n"
1364
" 2 1 1 1 1\n"
1365
" 0.07361000 1.0000000000\n"
1366
"#"
,
"\n"
1367
"F aug-QZV2P-GTH-q7 aug-QZV2P-GTH\n"
1368
" 4\n"
1369
" 2 0 1 6 4 4\n"
1370
" 15.1623003547 -0.0676084899 0.0000000000 0.0000000000 0.0000000000 0.0407647530 0.0000000000 0.0000000000 0.0000000000\n"
1371
" 6.3418425141 -0.1317375108 0.0000000000 0.0000000000 0.0000000000 0.1374408584 0.0000000000 0.0000000000 0.0000000000\n"
1372
" 2.4900230297 0.1587177173 0.0000000000 0.0000000000 0.0000000000 0.2789708771 0.0000000000 0.0000000000 0.0000000000\n"
1373
" 0.9919240308 0.5210056191 1.0000000000 0.0000000000 0.0000000000 0.3662011969 1.0000000000 0.0000000000 0.0000000000\n"
1374
" 0.3793151196 0.4286790556 0.0000000000 1.0000000000 0.0000000000 0.3234540792 0.0000000000 1.0000000000 0.0000000000\n"
1375
" 0.1348132586 0.0598520782 0.0000000000 0.0000000000 1.0000000000 0.1307942509 0.0000000000 0.0000000000 1.0000000000\n"
1376
" 3 2 2 2 2\n"
1377
" 3.1070000000 1.0000000000 0.0000000000\n"
1378
" 0.8550000000 0.0000000000 1.0000000000\n"
1379
" 2 0 0 1 1\n"
1380
" 0.08594000 1.0000000000\n"
1381
" 2 1 1 1 1\n"
1382
" 0.06568000 1.0000000000\n"
1383
"#"
,
"\n"
1384
"F aug-QZV3P-GTH-q7 aug-QZV3P-GTH\n"
1385
" 4\n"
1386
" 2 0 1 6 4 4\n"
1387
" 15.1623003547 -0.0676084899 0.0000000000 0.0000000000 0.0000000000 0.0407647530 0.0000000000 0.0000000000 0.0000000000\n"
1388
" 6.3418425141 -0.1317375108 0.0000000000 0.0000000000 0.0000000000 0.1374408584 0.0000000000 0.0000000000 0.0000000000\n"
1389
" 2.4900230297 0.1587177173 0.0000000000 0.0000000000 0.0000000000 0.2789708771 0.0000000000 0.0000000000 0.0000000000\n"
1390
" 0.9919240308 0.5210056191 1.0000000000 0.0000000000 0.0000000000 0.3662011969 1.0000000000 0.0000000000 0.0000000000\n"
1391
" 0.3793151196 0.4286790556 0.0000000000 1.0000000000 0.0000000000 0.3234540792 0.0000000000 1.0000000000 0.0000000000\n"
1392
" 0.1348132586 0.0598520782 0.0000000000 0.0000000000 1.0000000000 0.1307942509 0.0000000000 0.0000000000 1.0000000000\n"
1393
" 3 2 2 3 3\n"
1394
" 5.0140000000 1.0000000000 0.0000000000 0.0000000000\n"
1395
" 1.7250000000 0.0000000000 1.0000000000 0.0000000000\n"
1396
" 0.5860000000 0.0000000000 0.0000000000 1.0000000000\n"
1397
" 2 0 0 1 1\n"
1398
" 0.08594000 1.0000000000\n"
1399
" 2 1 1 1 1\n"
1400
" 0.06568000 1.0000000000\n"
1401
"#"
,
"\n"
1402
"Ne SZV-GTH-q8 SZV-GTH\n"
1403
" 1\n"
1404
" 2 0 1 4 1 1\n"
1405
" 13.7594449156 0.1483426747 -0.1044041225\n"
1406
" 4.0425282819 -0.0356307196 -0.3108899020\n"
1407
" 1.2355181615 -0.7010729520 -0.4760216511\n"
1408
" 0.3367029925 -0.3841118307 -0.3721570391\n"
1409
"#"
,
"\n"
1410
"Ne DZVP-GTH-q8 DZVP-GTH\n"
1411
" 2\n"
1412
" 2 0 1 4 2 2\n"
1413
" 13.7594449156 0.1483426747 0.0000000000 -0.1044041225 0.0000000000\n"
1414
" 4.0425282819 -0.0356307196 0.0000000000 -0.3108899020 0.0000000000\n"
1415
" 1.2355181615 -0.7010729520 0.0000000000 -0.4760216511 0.0000000000\n"
1416
" 0.3367029925 -0.3841118307 1.0000000000 -0.3721570391 1.0000000000\n"
1417
" 3 2 2 1 1\n"
1418
" 2.2020000000 1.0000000000\n"
1419
"#"
,
"\n"
1420
"Ne TZVP-GTH-q8 TZVP-GTH\n"
1421
" 2\n"
1422
" 2 0 1 5 3 3\n"
1423
" 17.0406976441 0.0956582854 0.0000000000 0.0000000000 -0.0631287607 0.0000000000 0.0000000000\n"
1424
" 6.1494859942 0.1095546500 0.0000000000 0.0000000000 -0.1953504506 0.0000000000 0.0000000000\n"
1425
" 2.1810891675 -0.3850952695 0.0000000000 0.0000000000 -0.3747245390 0.0000000000 0.0000000000\n"
1426
" 0.7370336206 -0.6201458095 1.0000000000 0.0000000000 -0.4151315545 1.0000000000 0.0000000000\n"
1427
" 0.2296296929 -0.1719183539 0.0000000000 1.0000000000 -0.2286539782 0.0000000000 1.0000000000\n"
1428
" 3 2 2 1 1\n"
1429
" 2.2020000000 1.0000000000\n"
1430
"#"
,
"\n"
1431
"Ne TZV2P-GTH-q8 TZV2P-GTH\n"
1432
" 2\n"
1433
" 2 0 1 5 3 3\n"
1434
" 17.0406976441 0.0956582854 0.0000000000 0.0000000000 -0.0631287607 0.0000000000 0.0000000000\n"
1435
" 6.1494859942 0.1095546500 0.0000000000 0.0000000000 -0.1953504506 0.0000000000 0.0000000000\n"
1436
" 2.1810891675 -0.3850952695 0.0000000000 0.0000000000 -0.3747245390 0.0000000000 0.0000000000\n"
1437
" 0.7370336206 -0.6201458095 1.0000000000 0.0000000000 -0.4151315545 1.0000000000 0.0000000000\n"
1438
" 0.2296296929 -0.1719183539 0.0000000000 1.0000000000 -0.2286539782 0.0000000000 1.0000000000\n"
1439
" 3 2 2 2 2\n"
1440
" 4.0140000000 1.0000000000 0.0000000000\n"
1441
" 1.0960000000 0.0000000000 1.0000000000\n"
1442
"#"
,
"\n"
1443
"Ne QZV2P-GTH-q8 QZV2P-GTH\n"
1444
" 2\n"
1445
" 2 0 1 6 4 4\n"
1446
" 19.5499411153 -0.0632766758 0.0000000000 0.0000000000 0.0000000000 0.0422167837 0.0000000000 0.0000000000 0.0000000000\n"
1447
" 8.0769601838 -0.1370919085 0.0000000000 0.0000000000 0.0000000000 0.1383304483 0.0000000000 0.0000000000 0.0000000000\n"
1448
" 3.1678758504 0.1578325934 0.0000000000 0.0000000000 0.0000000000 0.2813677061 0.0000000000 0.0000000000 0.0000000000\n"
1449
" 1.2535625634 0.5200705489 1.0000000000 0.0000000000 0.0000000000 0.3669217463 1.0000000000 0.0000000000 0.0000000000\n"
1450
" 0.4749693396 0.4313985613 0.0000000000 1.0000000000 0.0000000000 0.3213403173 0.0000000000 1.0000000000 0.0000000000\n"
1451
" 0.1666682167 0.0613040256 0.0000000000 0.0000000000 1.0000000000 0.1317714527 0.0000000000 0.0000000000 1.0000000000\n"
1452
" 3 2 2 2 2\n"
1453
" 4.0140000000 1.0000000000 0.0000000000\n"
1454
" 1.0960000000 0.0000000000 1.0000000000\n"
1455
"#"
,
"\n"
1456
"Ne QZV3P-GTH-q8 QZV3P-GTH\n"
1457
" 2\n"
1458
" 2 0 1 6 4 4\n"
1459
" 19.5499411153 -0.0632766758 0.0000000000 0.0000000000 0.0000000000 0.0422167837 0.0000000000 0.0000000000 0.0000000000\n"
1460
" 8.0769601838 -0.1370919085 0.0000000000 0.0000000000 0.0000000000 0.1383304483 0.0000000000 0.0000000000 0.0000000000\n"
1461
" 3.1678758504 0.1578325934 0.0000000000 0.0000000000 0.0000000000 0.2813677061 0.0000000000 0.0000000000 0.0000000000\n"
1462
" 1.2535625634 0.5200705489 1.0000000000 0.0000000000 0.0000000000 0.3669217463 1.0000000000 0.0000000000 0.0000000000\n"
1463
" 0.4749693396 0.4313985613 0.0000000000 1.0000000000 0.0000000000 0.3213403173 0.0000000000 1.0000000000 0.0000000000\n"
1464
" 0.1666682167 0.0613040256 0.0000000000 0.0000000000 1.0000000000 0.1317714527 0.0000000000 0.0000000000 1.0000000000\n"
1465
" 3 2 2 3 3\n"
1466
" 6.4710000000 1.0000000000 0.0000000000 0.0000000000\n"
1467
" 2.2130000000 0.0000000000 1.0000000000 0.0000000000\n"
1468
" 0.7470000000 0.0000000000 0.0000000000 1.0000000000\n"
1469
"#"
,
"\n"
1470
"Na SZV-GTH-q9 SZV-GTH\n"
1471
" 1\n"
1472
" 2 0 1 6 2 1\n"
1473
" 17.6698382207 -0.1362364777 0.0270957219 0.0791980974\n"
1474
" 6.9070658063 -0.0645835666 0.0098734119 0.2184139257\n"
1475
" 2.6098601451 0.3866153961 -0.0737170396 0.3764887364\n"
1476
" 0.9649548796 0.5971358883 -0.2186742776 0.3922304007\n"
1477
" 0.3400348369 0.1756697026 -0.0301066303 0.1808407220\n"
1478
" 0.0432486046 -0.0017104621 1.0388865857 0.0057696324\n"
1479
"#"
,
"\n"
1480
"Na DZVP-GTH-q9 DZVP-GTH\n"
1481
" 2\n"
1482
" 2 0 1 6 3 2\n"
1483
" 17.6698382207 -0.1362364777 0.0270957219 0.0000000000 0.0791980974 0.0000000000\n"
1484
" 6.9070658063 -0.0645835666 0.0098734119 0.0000000000 0.2184139257 0.0000000000\n"
1485
" 2.6098601451 0.3866153961 -0.0737170396 0.0000000000 0.3764887364 0.0000000000\n"
1486
" 0.9649548796 0.5971358883 -0.2186742776 0.0000000000 0.3922304007 0.0000000000\n"
1487
" 0.3400348369 0.1756697026 -0.0301066303 0.0000000000 0.1808407220 0.0000000000\n"
1488
" 0.0432486046 -0.0017104621 1.0388865857 1.0000000000 0.0057696324 1.0000000000\n"
1489
" 3 2 2 1 1\n"
1490
" 0.0973000000 1.0000000000\n"
1491
"#"
,
"\n"
1492
"Na TZVP-GTH-q9 TZVP-GTH\n"
1493
" 2\n"
1494
" 2 0 1 7 4 3\n"
1495
" 18.1210741090 -0.1275232222 -0.0248047945 0.0000000000 0.0000000000 0.0729874345 0.0000000000 0.0000000000\n"
1496
" 7.3775066400 -0.0812376594 -0.0171596817 0.0000000000 0.0000000000 0.1996717590 0.0000000000 0.0000000000\n"
1497
" 2.8817585986 0.3277442268 0.0724090847 0.0000000000 0.0000000000 0.3527504683 0.0000000000 0.0000000000\n"
1498
" 1.0990235357 0.5946658147 0.1739886836 0.0000000000 0.0000000000 0.3936231447 0.0000000000 0.0000000000\n"
1499
" 0.4007387720 0.2436047977 0.1404493622 0.0000000000 0.0000000000 0.2171401481 0.0000000000 0.0000000000\n"
1500
" 0.0916859420 -0.0017574619 -0.3860533721 1.0000000000 0.0000000000 0.0205070521 1.0000000000 0.0000000000\n"
1501
" 0.0309750158 0.0016745741 -0.7360619920 0.0000000000 1.0000000000 -0.0045593404 0.0000000000 1.0000000000\n"
1502
" 3 2 2 1 1\n"
1503
" 0.0973000000 1.0000000000\n"
1504
"#"
,
"\n"
1505
"Na TZV2P-GTH-q9 TZV2P-GTH\n"
1506
" 2\n"
1507
" 2 0 1 7 4 3\n"
1508
" 18.1210741090 -0.1275232222 -0.0248047945 0.0000000000 0.0000000000 0.0729874345 0.0000000000 0.0000000000\n"
1509
" 7.3775066400 -0.0812376594 -0.0171596817 0.0000000000 0.0000000000 0.1996717590 0.0000000000 0.0000000000\n"
1510
" 2.8817585986 0.3277442268 0.0724090847 0.0000000000 0.0000000000 0.3527504683 0.0000000000 0.0000000000\n"
1511
" 1.0990235357 0.5946658147 0.1739886836 0.0000000000 0.0000000000 0.3936231447 0.0000000000 0.0000000000\n"
1512
" 0.4007387720 0.2436047977 0.1404493622 0.0000000000 0.0000000000 0.2171401481 0.0000000000 0.0000000000\n"
1513
" 0.0916859420 -0.0017574619 -0.3860533721 1.0000000000 0.0000000000 0.0205070521 1.0000000000 0.0000000000\n"
1514
" 0.0309750158 0.0016745741 -0.7360619920 0.0000000000 1.0000000000 -0.0045593404 0.0000000000 1.0000000000\n"
1515
" 3 2 2 2 2\n"
1516
" 0.1367000000 1.0000000000 0.0000000000\n"
1517
" 0.0636000000 0.0000000000 1.0000000000\n"
1518
"#"
,
"\n"
1519
"Na QZV2P-GTH-q9 QZV2P-GTH\n"
1520
" 2\n"
1521
" 2 0 1 8 5 4\n"
1522
" 19.7241294087 0.0964646065 0.0186968769 0.0000000000 0.0000000000 0.0000000000 -0.0533754431 0.0000000000 0.0000000000 0.0000000000\n"
1523
" 9.3287912748 0.1166761476 0.0236192089 0.0000000000 0.0000000000 0.0000000000 -0.1400719948 0.0000000000 0.0000000000 0.0000000000\n"
1524
" 4.1199901709 -0.1393562188 -0.0290484898 0.0000000000 0.0000000000 0.0000000000 -0.2641114390 0.0000000000 0.0000000000 0.0000000000\n"
1525
" 1.7720338111 -0.4584822127 -0.1108583114 0.0000000000 0.0000000000 0.0000000000 -0.3519032892 0.0000000000 0.0000000000 0.0000000000\n"
1526
" 0.7498415377 -0.4636596929 -0.1735322668 0.0000000000 0.0000000000 0.0000000000 -0.3064604543 0.0000000000 0.0000000000 0.0000000000\n"
1527
" 0.2996060606 -0.1092610807 -0.0565756124 1.0000000000 0.0000000000 0.0000000000 -0.1309377611 1.0000000000 0.0000000000 0.0000000000\n"
1528
" 0.0698044897 0.0012749633 0.5743314061 0.0000000000 1.0000000000 0.0000000000 -0.0074120120 0.0000000000 1.0000000000 0.0000000000\n"
1529
" 0.0255058383 -0.0006119521 0.5364207511 0.0000000000 0.0000000000 1.0000000000 0.0017424530 0.0000000000 0.0000000000 1.0000000000\n"
1530
" 3 2 2 2 2\n"
1531
" 0.1367000000 1.0000000000 0.0000000000\n"
1532
" 0.0636000000 0.0000000000 1.0000000000\n"
1533
"#"
,
"\n"
1534
"Na QZV3P-GTH-q9 QZV3P-GTH\n"
1535
" 2\n"
1536
" 2 0 1 8 5 4\n"
1537
" 19.7241294087 0.0964646065 0.0186968769 0.0000000000 0.0000000000 0.0000000000 -0.0533754431 0.0000000000 0.0000000000 0.0000000000\n"
1538
" 9.3287912748 0.1166761476 0.0236192089 0.0000000000 0.0000000000 0.0000000000 -0.1400719948 0.0000000000 0.0000000000 0.0000000000\n"
1539
" 4.1199901709 -0.1393562188 -0.0290484898 0.0000000000 0.0000000000 0.0000000000 -0.2641114390 0.0000000000 0.0000000000 0.0000000000\n"
1540
" 1.7720338111 -0.4584822127 -0.1108583114 0.0000000000 0.0000000000 0.0000000000 -0.3519032892 0.0000000000 0.0000000000 0.0000000000\n"
1541
" 0.7498415377 -0.4636596929 -0.1735322668 0.0000000000 0.0000000000 0.0000000000 -0.3064604543 0.0000000000 0.0000000000 0.0000000000\n"
1542
" 0.2996060606 -0.1092610807 -0.0565756124 1.0000000000 0.0000000000 0.0000000000 -0.1309377611 1.0000000000 0.0000000000 0.0000000000\n"
1543
" 0.0698044897 0.0012749633 0.5743314061 0.0000000000 1.0000000000 0.0000000000 -0.0074120120 0.0000000000 1.0000000000 0.0000000000\n"
1544
" 0.0255058383 -0.0006119521 0.5364207511 0.0000000000 0.0000000000 1.0000000000 0.0017424530 0.0000000000 0.0000000000 1.0000000000\n"
1545
" 3 2 2 3 3\n"
1546
" 0.1538000000 1.0000000000 0.0000000000 0.0000000000\n"
1547
" 0.0865000000 0.0000000000 1.0000000000 0.0000000000\n"
1548
" 0.0487000000 0.0000000000 0.0000000000 1.0000000000\n"
1549
"#"
,
"\n"
1550
"Mg SZV-GTH-q10 SZV-GTH\n"
1551
" 1\n"
1552
" 2 0 1 6 2 1\n"
1553
" 28.4894000448 -0.0662729183 0.0165018731 0.0464558886\n"
1554
" 11.7278204570 -0.1706135571 0.0374283767 0.1664914738\n"
1555
" 4.4443941842 0.2494781478 -0.0517347280 0.3580941241\n"
1556
" 1.6070266284 0.6423214818 -0.2647624258 0.4356599896\n"
1557
" 0.5690630460 0.2933234669 -0.0948461091 0.2229558550\n"
1558
" 0.0763496459 -0.0002717019 1.0630071183 0.0085986529\n"
1559
"#"
,
"\n"
1560
"Mg DZVP-GTH-q10 DZVP-GTH\n"
1561
" 2\n"
1562
" 2 0 1 6 3 2\n"
1563
" 28.4894000448 -0.0662729183 0.0165018731 0.0000000000 0.0464558886 0.0000000000\n"
1564
" 11.7278204570 -0.1706135571 0.0374283767 0.0000000000 0.1664914738 0.0000000000\n"
1565
" 4.4443941842 0.2494781478 -0.0517347280 0.0000000000 0.3580941241 0.0000000000\n"
1566
" 1.6070266284 0.6423214818 -0.2647624258 0.0000000000 0.4356599896 0.0000000000\n"
1567
" 0.5690630460 0.2933234669 -0.0948461091 0.0000000000 0.2229558550 0.0000000000\n"
1568
" 0.0763496459 -0.0002717019 1.0630071183 1.0000000000 0.0085986529 1.0000000000\n"
1569
" 3 2 2 1 1\n"
1570
" 0.1870000000 1.0000000000\n"
1571
"#"
,
"\n"
1572
"Mg TZVP-GTH-q10 TZVP-GTH\n"
1573
" 2\n"
1574
" 2 0 1 7 4 3\n"
1575
" 32.6102127160 -0.0379330911 -0.0088936017 0.0000000000 0.0000000000 0.0307150457 0.0000000000 0.0000000000\n"
1576
" 14.0525311690 -0.1824731301 -0.0446185212 0.0000000000 0.0000000000 0.1365611853 0.0000000000 0.0000000000\n"
1577
" 5.3750565930 0.1414840059 0.0361139004 0.0000000000 0.0000000000 0.3216977104 0.0000000000 0.0000000000\n"
1578
" 1.9603294652 0.6092794423 0.1991926589 0.0000000000 0.0000000000 0.4406864532 0.0000000000 0.0000000000\n"
1579
" 0.6985451378 0.4085543085 0.2360727936 0.0000000000 0.0000000000 0.2830209201 0.0000000000 0.0000000000\n"
1580
" 0.1599451430 0.0093835755 -0.4060439955 1.0000000000 0.0000000000 0.0314202293 1.0000000000 0.0000000000\n"
1581
" 0.0539901438 -0.0000358721 -0.7421716821 0.0000000000 1.0000000000 -0.0070197374 0.0000000000 1.0000000000\n"
1582
" 3 2 2 1 1\n"
1583
" 0.1870000000 1.0000000000\n"
1584
"#"
,
"\n"
1585
"Mg TZV2P-GTH-q10 TZV2P-GTH\n"
1586
" 2\n"
1587
" 2 0 1 7 4 3\n"
1588
" 32.6102127160 -0.0379330911 -0.0088936017 0.0000000000 0.0000000000 0.0307150457 0.0000000000 0.0000000000\n"
1589
" 14.0525311690 -0.1824731301 -0.0446185212 0.0000000000 0.0000000000 0.1365611853 0.0000000000 0.0000000000\n"
1590
" 5.3750565930 0.1414840059 0.0361139004 0.0000000000 0.0000000000 0.3216977104 0.0000000000 0.0000000000\n"
1591
" 1.9603294652 0.6092794423 0.1991926589 0.0000000000 0.0000000000 0.4406864532 0.0000000000 0.0000000000\n"
1592
" 0.6985451378 0.4085543085 0.2360727936 0.0000000000 0.0000000000 0.2830209201 0.0000000000 0.0000000000\n"
1593
" 0.1599451430 0.0093835755 -0.4060439955 1.0000000000 0.0000000000 0.0314202293 1.0000000000 0.0000000000\n"
1594
" 0.0539901438 -0.0000358721 -0.7421716821 0.0000000000 1.0000000000 -0.0070197374 0.0000000000 1.0000000000\n"
1595
" 3 2 2 2 2\n"
1596
" 0.2940000000 1.0000000000 0.0000000000\n"
1597
" 0.1260000000 0.0000000000 1.0000000000\n"
1598
"#"
,
"\n"
1599
"Mg QZV2P-GTH-q10 QZV2P-GTH\n"
1600
" 2\n"
1601
" 2 0 1 8 5 4\n"
1602
" 38.2989934401 0.0104376055 0.0024542703 0.0000000000 0.0000000000 0.0000000000 -0.0169307005 0.0000000000 0.0000000000 0.0000000000\n"
1603
" 18.2352594129 0.1600713964 0.0383890090 0.0000000000 0.0000000000 0.0000000000 -0.0880606004 0.0000000000 0.0000000000 0.0000000000\n"
1604
" 7.8322039250 0.0236151231 0.0063757667 0.0000000000 0.0000000000 0.0000000000 -0.2233078530 0.0000000000 0.0000000000 0.0000000000\n"
1605
" 3.2096669080 -0.3496886711 -0.0967311125 0.0000000000 0.0000000000 0.0000000000 -0.3590124156 0.0000000000 0.0000000000 0.0000000000\n"
1606
" 1.3215191150 -0.5744578292 -0.2302830710 0.0000000000 0.0000000000 0.0000000000 -0.3636484834 0.0000000000 0.0000000000 0.0000000000\n"
1607
" 0.5219034472 -0.2167187848 -0.1302378952 1.0000000000 0.0000000000 0.0000000000 -0.1772276014 1.0000000000 0.0000000000 0.0000000000\n"
1608
" 0.1263242017 -0.0012887617 0.5892536861 0.0000000000 1.0000000000 0.0000000000 -0.0121989604 0.0000000000 1.0000000000 0.0000000000\n"
1609
" 0.0449896165 -0.0003669674 0.5569471332 0.0000000000 0.0000000000 1.0000000000 0.0026934953 0.0000000000 0.0000000000 1.0000000000\n"
1610
" 3 2 2 2 2\n"
1611
" 0.2940000000 1.0000000000 0.0000000000\n"
1612
" 0.1260000000 0.0000000000 1.0000000000\n"
1613
"#"
,
"\n"
1614
"Mg QZV3P-GTH-q10 QZV3P-GTH\n"
1615
" 2\n"
1616
" 2 0 1 8 5 4\n"
1617
" 38.2989934401 0.0104376055 0.0024542703 0.0000000000 0.0000000000 0.0000000000 -0.0169307005 0.0000000000 0.0000000000 0.0000000000\n"
1618
" 18.2352594129 0.1600713964 0.0383890090 0.0000000000 0.0000000000 0.0000000000 -0.0880606004 0.0000000000 0.0000000000 0.0000000000\n"
1619
" 7.8322039250 0.0236151231 0.0063757667 0.0000000000 0.0000000000 0.0000000000 -0.2233078530 0.0000000000 0.0000000000 0.0000000000\n"
1620
" 3.2096669080 -0.3496886711 -0.0967311125 0.0000000000 0.0000000000 0.0000000000 -0.3590124156 0.0000000000 0.0000000000 0.0000000000\n"
1621
" 1.3215191150 -0.5744578292 -0.2302830710 0.0000000000 0.0000000000 0.0000000000 -0.3636484834 0.0000000000 0.0000000000 0.0000000000\n"
1622
" 0.5219034472 -0.2167187848 -0.1302378952 1.0000000000 0.0000000000 0.0000000000 -0.1772276014 1.0000000000 0.0000000000 0.0000000000\n"
1623
" 0.1263242017 -0.0012887617 0.5892536861 0.0000000000 1.0000000000 0.0000000000 -0.0121989604 0.0000000000 1.0000000000 0.0000000000\n"
1624
" 0.0449896165 -0.0003669674 0.5569471332 0.0000000000 0.0000000000 1.0000000000 0.0026934953 0.0000000000 0.0000000000 1.0000000000\n"
1625
" 3 2 2 3 3\n"
1626
" 0.3570000000 1.0000000000 0.0000000000 0.0000000000\n"
1627
" 0.1944000000 0.0000000000 1.0000000000 0.0000000000\n"
1628
" 0.1060000000 0.0000000000 0.0000000000 1.0000000000\n"
1629
"#"
,
"\n"
1630
"Al SZV-GTH-q3 SZV-GTH\n"
1631
" 1\n"
1632
" 3 0 1 4 1 1\n"
1633
" 0.9504275958 0.2820078575 0.0257257859\n"
1634
" 0.2947366659 -0.2787607042 -0.2528156908\n"
1635
" 0.1124426785 -0.7494973519 -0.5124696636\n"
1636
" 0.0396003631 -0.1645895071 -0.3831165034\n"
1637
"#"
,
"\n"
1638
"Al DZVP-GTH-q3 DZVP-GTH\n"
1639
" 2\n"
1640
" 3 0 1 4 2 2\n"
1641
" 0.9504275958 0.2820078575 0.0000000000 0.0257257859 0.0000000000\n"
1642
" 0.2947366659 -0.2787607042 0.0000000000 -0.2528156908 0.0000000000\n"
1643
" 0.1124426785 -0.7494973519 0.0000000000 -0.5124696636 0.0000000000\n"
1644
" 0.0396003631 -0.1645895071 1.0000000000 -0.3831165034 1.0000000000\n"
1645
" 3 2 2 1 1\n"
1646
" 0.1890000000 1.0000000000\n"
1647
"#"
,
"\n"
1648
"Al TZVP-GTH-q3 TZVP-GTH\n"
1649
" 2\n"
1650
" 3 0 1 5 3 3\n"
1651
" 0.9710403542 0.2731273083 0.0000000000 0.0000000000 0.0318495312 0.0000000000 0.0000000000\n"
1652
" 0.3604758056 -0.1164353642 0.0000000000 0.0000000000 -0.1582365164 0.0000000000 0.0000000000\n"
1653
" 0.1582849401 -0.6159606293 0.0000000000 0.0000000000 -0.3791239519 0.0000000000 0.0000000000\n"
1654
" 0.0674736203 -0.4172871263 1.0000000000 0.0000000000 -0.4457455282 1.0000000000 0.0000000000\n"
1655
" 0.0267010818 -0.0326661237 0.0000000000 1.0000000000 -0.1788784308 0.0000000000 1.0000000000\n"
1656
" 3 2 2 1 1\n"
1657
" 0.1890000000 1.0000000000\n"
1658
"#"
,
"\n"
1659
"Al TZV2P-GTH-q3 TZV2P-GTH\n"
1660
" 2\n"
1661
" 3 0 1 5 3 3\n"
1662
" 0.9710403542 0.2731273083 0.0000000000 0.0000000000 0.0318495312 0.0000000000 0.0000000000\n"
1663
" 0.3604758056 -0.1164353642 0.0000000000 0.0000000000 -0.1582365164 0.0000000000 0.0000000000\n"
1664
" 0.1582849401 -0.6159606293 0.0000000000 0.0000000000 -0.3791239519 0.0000000000 0.0000000000\n"
1665
" 0.0674736203 -0.4172871263 1.0000000000 0.0000000000 -0.4457455282 1.0000000000 0.0000000000\n"
1666
" 0.0267010818 -0.0326661237 0.0000000000 1.0000000000 -0.1788784308 0.0000000000 1.0000000000\n"
1667
" 3 2 2 2 2\n"
1668
" 0.3330000000 1.0000000000 0.0000000000\n"
1669
" 0.1090000000 0.0000000000 1.0000000000\n"
1670
"#"
,
"\n"
1671
"Al QZV2P-GTH-q3 QZV2P-GTH\n"
1672
" 2\n"
1673
" 3 0 1 6 4 4\n"
1674
" 3.0705249839 0.0027352701 0.0000000000 0.0000000000 0.0000000000 0.0044124453 0.0000000000 0.0000000000 0.0000000000\n"
1675
" 0.9962478983 -0.2668117634 0.0000000000 0.0000000000 0.0000000000 -0.0401883011 0.0000000000 0.0000000000 0.0000000000\n"
1676
" 0.4094779636 0.0618740192 0.0000000000 0.0000000000 0.0000000000 0.1289865679 0.0000000000 0.0000000000 0.0000000000\n"
1677
" 0.1732890531 0.5987573069 1.0000000000 0.0000000000 0.0000000000 0.3723262575 1.0000000000 0.0000000000 0.0000000000\n"
1678
" 0.0723986239 0.4707960559 0.0000000000 1.0000000000 0.0000000000 0.4626980717 0.0000000000 1.0000000000 0.0000000000\n"
1679
" 0.0282432465 0.0425944411 0.0000000000 0.0000000000 1.0000000000 0.2032552207 0.0000000000 0.0000000000 1.0000000000\n"
1680
" 3 2 2 2 2\n"
1681
" 0.3330000000 1.0000000000 0.0000000000\n"
1682
" 0.1090000000 0.0000000000 1.0000000000\n"
1683
"#"
,
"\n"
1684
"Al QZV3P-GTH-q3 QZV3P-GTH\n"
1685
" 2\n"
1686
" 3 0 1 6 4 4\n"
1687
" 3.0705249839 0.0027352701 0.0000000000 0.0000000000 0.0000000000 0.0044124453 0.0000000000 0.0000000000 0.0000000000\n"
1688
" 0.9962478983 -0.2668117634 0.0000000000 0.0000000000 0.0000000000 -0.0401883011 0.0000000000 0.0000000000 0.0000000000\n"
1689
" 0.4094779636 0.0618740192 0.0000000000 0.0000000000 0.0000000000 0.1289865679 0.0000000000 0.0000000000 0.0000000000\n"
1690
" 0.1732890531 0.5987573069 1.0000000000 0.0000000000 0.0000000000 0.3723262575 1.0000000000 0.0000000000 0.0000000000\n"
1691
" 0.0723986239 0.4707960559 0.0000000000 1.0000000000 0.0000000000 0.4626980717 0.0000000000 1.0000000000 0.0000000000\n"
1692
" 0.0282432465 0.0425944411 0.0000000000 0.0000000000 1.0000000000 0.2032552207 0.0000000000 0.0000000000 1.0000000000\n"
1693
" 3 2 2 3 3\n"
1694
" 0.4940000000 1.0000000000 0.0000000000 0.0000000000\n"
1695
" 0.1990000000 0.0000000000 1.0000000000 0.0000000000\n"
1696
" 0.0804000000 0.0000000000 0.0000000000 1.0000000000\n"
1697
"#"
,
"\n"
1698
"Si SZV-GTH-q4 SZV-GTH\n"
1699
" 1\n"
1700
" 3 0 1 4 1 1\n"
1701
" 1.2032403600 0.3290356759 0.0474536439\n"
1702
" 0.4688385970 -0.2533162616 -0.2594495462\n"
1703
" 0.1679853910 -0.7870936517 -0.5440932235\n"
1704
" 0.0575616890 -0.1909870193 -0.3623984652\n"
1705
"#"
,
"\n"
1706
"Si DZVP-GTH-q4 DZVP-GTH\n"
1707
" 2\n"
1708
" 3 0 1 4 2 2\n"
1709
" 1.2032403600 0.3290356759 0.0000000000 0.0474536439 0.0000000000\n"
1710
" 0.4688385970 -0.2533162616 0.0000000000 -0.2594495462 0.0000000000\n"
1711
" 0.1679853910 -0.7870936517 0.0000000000 -0.5440932235 0.0000000000\n"
1712
" 0.0575616890 -0.1909870193 1.0000000000 -0.3623984652 1.0000000000\n"
1713
" 3 2 2 1 1\n"
1714
" 0.2750000000 1.0000000000\n"
1715
"#"
,
"\n"
1716
"Si TZVP-GTH-q4 TZVP-GTH\n"
1717
" 2\n"
1718
" 3 0 1 5 3 3\n"
1719
" 1.2331731434 0.3150424674 0.0000000000 0.0000000000 0.0667574395 0.0000000000 0.0000000000\n"
1720
" 0.6579957180 -0.0732928041 0.0000000000 0.0000000000 -0.1473516106 0.0000000000 0.0000000000\n"
1721
" 0.2547041526 -0.5862322199 0.0000000000 0.0000000000 -0.4034178654 0.0000000000 0.0000000000\n"
1722
" 0.1060089904 -0.5051712664 1.0000000000 0.0000000000 -0.4457008802 1.0000000000 0.0000000000\n"
1723
" 0.0418790646 -0.0507253610 0.0000000000 1.0000000000 -0.1941498294 0.0000000000 1.0000000000\n"
1724
" 3 2 2 1 1\n"
1725
" 0.2750000000 1.0000000000\n"
1726
"#"
,
"\n"
1727
"Si TZV2P-GTH-q4 TZV2P-GTH\n"
1728
" 2\n"
1729
" 3 0 1 5 3 3\n"
1730
" 1.2331731434 0.3150424674 0.0000000000 0.0000000000 0.0667574395 0.0000000000 0.0000000000\n"
1731
" 0.6579957180 -0.0732928041 0.0000000000 0.0000000000 -0.1473516106 0.0000000000 0.0000000000\n"
1732
" 0.2547041526 -0.5862322199 0.0000000000 0.0000000000 -0.4034178654 0.0000000000 0.0000000000\n"
1733
" 0.1060089904 -0.5051712664 1.0000000000 0.0000000000 -0.4457008802 1.0000000000 0.0000000000\n"
1734
" 0.0418790646 -0.0507253610 0.0000000000 1.0000000000 -0.1941498294 0.0000000000 1.0000000000\n"
1735
" 3 2 2 2 2\n"
1736
" 0.4810000000 1.0000000000 0.0000000000\n"
1737
" 0.1590000000 0.0000000000 1.0000000000\n"
1738
"#"
,
"\n"
1739
"Si QZV2P-GTH-q4 QZV2P-GTH\n"
1740
" 2\n"
1741
" 3 0 1 6 4 4\n"
1742
" 3.0914606934 0.0124908161 0.0000000000 0.0000000000 0.0000000000 -0.0027532026 0.0000000000 0.0000000000 0.0000000000\n"
1743
" 1.3362310368 -0.2927569134 0.0000000000 0.0000000000 0.0000000000 -0.0422856821 0.0000000000 0.0000000000 0.0000000000\n"
1744
" 0.5649726509 0.0456455175 0.0000000000 0.0000000000 0.0000000000 0.1468609670 0.0000000000 0.0000000000 0.0000000000\n"
1745
" 0.2466543506 0.6102734005 1.0000000000 0.0000000000 0.0000000000 0.3930678123 1.0000000000 0.0000000000 0.0000000000\n"
1746
" 0.1028862952 0.4799377663 0.0000000000 1.0000000000 0.0000000000 0.4491746304 0.0000000000 1.0000000000 0.0000000000\n"
1747
" 0.0403147900 0.0462217432 0.0000000000 0.0000000000 1.0000000000 0.1794865096 0.0000000000 0.0000000000 1.0000000000\n"
1748
" 3 2 2 2 2\n"
1749
" 0.4810000000 1.0000000000 0.0000000000\n"
1750
" 0.1590000000 0.0000000000 1.0000000000\n"
1751
"#"
,
"\n"
1752
"Si QZV3P-GTH-q4 QZV3P-GTH\n"
1753
" 2\n"
1754
" 3 0 1 6 4 4\n"
1755
" 3.0914606934 0.0124908161 0.0000000000 0.0000000000 0.0000000000 -0.0027532026 0.0000000000 0.0000000000 0.0000000000\n"
1756
" 1.3362310368 -0.2927569134 0.0000000000 0.0000000000 0.0000000000 -0.0422856821 0.0000000000 0.0000000000 0.0000000000\n"
1757
" 0.5649726509 0.0456455175 0.0000000000 0.0000000000 0.0000000000 0.1468609670 0.0000000000 0.0000000000 0.0000000000\n"
1758
" 0.2466543506 0.6102734005 1.0000000000 0.0000000000 0.0000000000 0.3930678123 1.0000000000 0.0000000000 0.0000000000\n"
1759
" 0.1028862952 0.4799377663 0.0000000000 1.0000000000 0.0000000000 0.4491746304 0.0000000000 1.0000000000 0.0000000000\n"
1760
" 0.0403147900 0.0462217432 0.0000000000 0.0000000000 1.0000000000 0.1794865096 0.0000000000 0.0000000000 1.0000000000\n"
1761
" 3 2 2 3 3\n"
1762
" 0.7600000000 1.0000000000 0.0000000000 0.0000000000\n"
1763
" 0.3020000000 0.0000000000 1.0000000000 0.0000000000\n"
1764
" 0.1200000000 0.0000000000 0.0000000000 1.0000000000\n"
1765
"#"
,
"\n"
1766
"Si aug-DZVP-GTH-q4 aug-DZVP-GTH\n"
1767
" 4\n"
1768
" 3 0 1 4 2 2\n"
1769
" 1.2032403600 0.3290356759 0.0000000000 0.0474536439 0.0000000000\n"
1770
" 0.4688385970 -0.2533162616 0.0000000000 -0.2594495462 0.0000000000\n"
1771
" 0.1679853910 -0.7870936517 0.0000000000 -0.5440932235 0.0000000000\n"
1772
" 0.0575616890 -0.1909870193 1.0000000000 -0.3623984652 1.0000000000\n"
1773
" 3 2 2 1 1\n"
1774
" 0.2750000000 1.0000000000\n"
1775
" 3 0 0 1 1\n"
1776
" 0.03320000 1.0000000000\n"
1777
" 3 1 1 1 1\n"
1778
" 0.02500000 1.0000000000\n"
1779
"#"
,
"\n"
1780
"Si aug-TZVP-GTH-q4 aug-TZVP-GTH\n"
1781
" 4\n"
1782
" 3 0 1 5 3 3\n"
1783
" 1.2331731434 0.3150424674 0.0000000000 0.0000000000 0.0667574395 0.0000000000 0.0000000000\n"
1784
" 0.6579957180 -0.0732928041 0.0000000000 0.0000000000 -0.1473516106 0.0000000000 0.0000000000\n"
1785
" 0.2547041526 -0.5862322199 0.0000000000 0.0000000000 -0.4034178654 0.0000000000 0.0000000000\n"
1786
" 0.1060089904 -0.5051712664 1.0000000000 0.0000000000 -0.4457008802 1.0000000000 0.0000000000\n"
1787
" 0.0418790646 -0.0507253610 0.0000000000 1.0000000000 -0.1941498294 0.0000000000 1.0000000000\n"
1788
" 3 2 2 1 1\n"
1789
" 0.2750000000 1.0000000000\n"
1790
" 3 0 0 1 1\n"
1791
" 0.03300000 1.0000000000\n"
1792
" 3 1 1 1 1\n"
1793
" 0.02370000 1.0000000000\n"
1794
"#"
,
"\n"
1795
"Si aug-TZV2P-GTH-q4 aug-TZV2P-GTH\n"
1796
" 4\n"
1797
" 3 0 1 5 3 3\n"
1798
" 1.2331731434 0.3150424674 0.0000000000 0.0000000000 0.0667574395 0.0000000000 0.0000000000\n"
1799
" 0.6579957180 -0.0732928041 0.0000000000 0.0000000000 -0.1473516106 0.0000000000 0.0000000000\n"
1800
" 0.2547041526 -0.5862322199 0.0000000000 0.0000000000 -0.4034178654 0.0000000000 0.0000000000\n"
1801
" 0.1060089904 -0.5051712664 1.0000000000 0.0000000000 -0.4457008802 1.0000000000 0.0000000000\n"
1802
" 0.0418790646 -0.0507253610 0.0000000000 1.0000000000 -0.1941498294 0.0000000000 1.0000000000\n"
1803
" 3 2 2 2 2\n"
1804
" 0.4810000000 1.0000000000 0.0000000000\n"
1805
" 0.1590000000 0.0000000000 1.0000000000\n"
1806
" 3 0 0 1 1\n"
1807
" 0.03300000 1.0000000000\n"
1808
" 3 1 1 1 1\n"
1809
" 0.02370000 1.0000000000\n"
1810
"#"
,
"\n"
1811
"Si aug-QZV2P-GTH-q4 aug-QZV2P-GTH\n"
1812
" 4\n"
1813
" 3 0 1 6 4 4\n"
1814
" 3.0914606934 0.0124908161 0.0000000000 0.0000000000 0.0000000000 -0.0027532026 0.0000000000 0.0000000000 0.0000000000\n"
1815
" 1.3362310368 -0.2927569134 0.0000000000 0.0000000000 0.0000000000 -0.0422856821 0.0000000000 0.0000000000 0.0000000000\n"
1816
" 0.5649726509 0.0456455175 0.0000000000 0.0000000000 0.0000000000 0.1468609670 0.0000000000 0.0000000000 0.0000000000\n"
1817
" 0.2466543506 0.6102734005 1.0000000000 0.0000000000 0.0000000000 0.3930678123 1.0000000000 0.0000000000 0.0000000000\n"
1818
" 0.1028862952 0.4799377663 0.0000000000 1.0000000000 0.0000000000 0.4491746304 0.0000000000 1.0000000000 0.0000000000\n"
1819
" 0.0403147900 0.0462217432 0.0000000000 0.0000000000 1.0000000000 0.1794865096 0.0000000000 0.0000000000 1.0000000000\n"
1820
" 3 2 2 2 2\n"
1821
" 0.4810000000 1.0000000000 0.0000000000\n"
1822
" 0.1590000000 0.0000000000 1.0000000000\n"
1823
" 3 0 0 1 1\n"
1824
" 0.02750000 1.0000000000\n"
1825
" 3 1 1 1 1\n"
1826
" 0.02000000 1.0000000000\n"
1827
"#"
,
"\n"
1828
"Si aug-QZV3P-GTH-q4 aug-QZV3P-GTH\n"
1829
" 4\n"
1830
" 3 0 1 6 4 4\n"
1831
" 3.0914606934 0.0124908161 0.0000000000 0.0000000000 0.0000000000 -0.0027532026 0.0000000000 0.0000000000 0.0000000000\n"
1832
" 1.3362310368 -0.2927569134 0.0000000000 0.0000000000 0.0000000000 -0.0422856821 0.0000000000 0.0000000000 0.0000000000\n"
1833
" 0.5649726509 0.0456455175 0.0000000000 0.0000000000 0.0000000000 0.1468609670 0.0000000000 0.0000000000 0.0000000000\n"
1834
" 0.2466543506 0.6102734005 1.0000000000 0.0000000000 0.0000000000 0.3930678123 1.0000000000 0.0000000000 0.0000000000\n"
1835
" 0.1028862952 0.4799377663 0.0000000000 1.0000000000 0.0000000000 0.4491746304 0.0000000000 1.0000000000 0.0000000000\n"
1836
" 0.0403147900 0.0462217432 0.0000000000 0.0000000000 1.0000000000 0.1794865096 0.0000000000 0.0000000000 1.0000000000\n"
1837
" 3 2 2 3 3\n"
1838
" 0.7600000000 1.0000000000 0.0000000000 0.0000000000\n"
1839
" 0.3020000000 0.0000000000 1.0000000000 0.0000000000\n"
1840
" 0.1200000000 0.0000000000 0.0000000000 1.0000000000\n"
1841
" 3 0 0 1 1\n"
1842
" 0.02750000 1.0000000000\n"
1843
" 3 1 1 1 1\n"
1844
" 0.02000000 1.0000000000\n"
1845
"#"
,
"\n"
1846
"P SZV-GTH-q5 SZV-GTH\n"
1847
" 1\n"
1848
" 3 0 1 4 1 1\n"
1849
" 1.4960907993 0.3653124842 0.0816205767\n"
1850
" 0.7169067467 -0.2125748699 -0.2627397053\n"
1851
" 0.2411464781 -0.8136091436 -0.5627246555\n"
1852
" 0.0803414677 -0.2362413556 -0.3691448735\n"
1853
"#"
,
"\n"
1854
"P DZVP-GTH-q5 DZVP-GTH\n"
1855
" 2\n"
1856
" 3 0 1 4 2 2\n"
1857
" 1.4960907993 0.3653124842 0.0000000000 0.0816205767 0.0000000000\n"
1858
" 0.7169067467 -0.2125748699 0.0000000000 -0.2627397053 0.0000000000\n"
1859
" 0.2411464781 -0.8136091436 0.0000000000 -0.5627246555 0.0000000000\n"
1860
" 0.0803414677 -0.2362413556 1.0000000000 -0.3691448735 1.0000000000\n"
1861
" 3 2 2 1 1\n"
1862
" 0.3730000000 1.0000000000\n"
1863
"#"
,
"\n"
1864
"P TZVP-GTH-q5 TZVP-GTH\n"
1865
" 2\n"
1866
" 3 0 1 5 3 3\n"
1867
" 2.1996341190 -0.0704921557 0.0000000000 0.0000000000 0.0621639873 0.0000000000 0.0000000000\n"
1868
" 1.6369289280 0.3969825114 0.0000000000 0.0000000000 -0.0400911635 0.0000000000 0.0000000000\n"
1869
" 0.4970575820 -0.3512429748 0.0000000000 0.0000000000 -0.3338049853 0.0000000000 0.0000000000\n"
1870
" 0.1944032900 -0.7297176188 1.0000000000 0.0000000000 -0.5118382938 1.0000000000 0.0000000000\n"
1871
" 0.0699106580 -0.1421063788 0.0000000000 1.0000000000 -0.2909693679 0.0000000000 1.0000000000\n"
1872
" 3 2 2 1 1\n"
1873
" 0.3730000000 1.0000000000\n"
1874
"#"
,
"\n"
1875
"P TZV2P-GTH-q5 TZV2P-GTH\n"
1876
" 2\n"
1877
" 3 0 1 5 3 3\n"
1878
" 2.1996341190 -0.0704921557 0.0000000000 0.0000000000 0.0621639873 0.0000000000 0.0000000000\n"
1879
" 1.6369289280 0.3969825114 0.0000000000 0.0000000000 -0.0400911635 0.0000000000 0.0000000000\n"
1880
" 0.4970575820 -0.3512429748 0.0000000000 0.0000000000 -0.3338049853 0.0000000000 0.0000000000\n"
1881
" 0.1944032900 -0.7297176188 1.0000000000 0.0000000000 -0.5118382938 1.0000000000 0.0000000000\n"
1882
" 0.0699106580 -0.1421063788 0.0000000000 1.0000000000 -0.2909693679 0.0000000000 1.0000000000\n"
1883
" 3 2 2 2 2\n"
1884
" 0.6520000000 1.0000000000 0.0000000000\n"
1885
" 0.2160000000 0.0000000000 1.0000000000\n"
1886
"#"
,
"\n"
1887
"P QZV2P-GTH-q5 QZV2P-GTH\n"
1888
" 2\n"
1889
" 3 0 1 6 4 4\n"
1890
" 3.7552135262 0.0219221916 0.0000000000 0.0000000000 0.0000000000 -0.0089770006 0.0000000000 0.0000000000 0.0000000000\n"
1891
" 1.7140316717 -0.3135634867 0.0000000000 0.0000000000 0.0000000000 -0.0448447247 0.0000000000 0.0000000000 0.0000000000\n"
1892
" 0.7438335270 0.0341312768 0.0000000000 0.0000000000 0.0000000000 0.1612574940 0.0000000000 0.0000000000 0.0000000000\n"
1893
" 0.3280082762 0.6173246158 1.0000000000 0.0000000000 0.0000000000 0.4083320223 1.0000000000 0.0000000000 0.0000000000\n"
1894
" 0.1366188473 0.4868790477 0.0000000000 1.0000000000 0.0000000000 0.4366765007 0.0000000000 1.0000000000 0.0000000000\n"
1895
" 0.0534696687 0.0500106401 0.0000000000 0.0000000000 1.0000000000 0.1655268470 0.0000000000 0.0000000000 1.0000000000\n"
1896
" 3 2 2 2 2\n"
1897
" 0.6520000000 1.0000000000 0.0000000000\n"
1898
" 0.2160000000 0.0000000000 1.0000000000\n"
1899
"#"
,
"\n"
1900
"P QZV3P-GTH-q5 QZV3P-GTH\n"
1901
" 2\n"
1902
" 3 0 1 6 4 4\n"
1903
" 3.7552135262 0.0219221916 0.0000000000 0.0000000000 0.0000000000 -0.0089770006 0.0000000000 0.0000000000 0.0000000000\n"
1904
" 1.7140316717 -0.3135634867 0.0000000000 0.0000000000 0.0000000000 -0.0448447247 0.0000000000 0.0000000000 0.0000000000\n"
1905
" 0.7438335270 0.0341312768 0.0000000000 0.0000000000 0.0000000000 0.1612574940 0.0000000000 0.0000000000 0.0000000000\n"
1906
" 0.3280082762 0.6173246158 1.0000000000 0.0000000000 0.0000000000 0.4083320223 1.0000000000 0.0000000000 0.0000000000\n"
1907
" 0.1366188473 0.4868790477 0.0000000000 1.0000000000 0.0000000000 0.4366765007 0.0000000000 1.0000000000 0.0000000000\n"
1908
" 0.0534696687 0.0500106401 0.0000000000 0.0000000000 1.0000000000 0.1655268470 0.0000000000 0.0000000000 1.0000000000\n"
1909
" 3 2 2 3 3\n"
1910
" 1.0360000000 1.0000000000 0.0000000000 0.0000000000\n"
1911
" 0.4130000000 0.0000000000 1.0000000000 0.0000000000\n"
1912
" 0.1650000000 0.0000000000 0.0000000000 1.0000000000\n"
1913
"#"
,
"\n"
1914
"P aug-DZVP-GTH-q5 aug-DZVP-GTH\n"
1915
" 4\n"
1916
" 3 0 1 4 2 2\n"
1917
" 1.4960907993 0.3653124842 0.0000000000 0.0816205767 0.0000000000\n"
1918
" 0.7169067467 -0.2125748699 0.0000000000 -0.2627397053 0.0000000000\n"
1919
" 0.2411464781 -0.8136091436 0.0000000000 -0.5627246555 0.0000000000\n"
1920
" 0.0803414677 -0.2362413556 1.0000000000 -0.3691448735 1.0000000000\n"
1921
" 3 2 2 1 1\n"
1922
" 0.3730000000 1.0000000000\n"
1923
" 3 0 0 1 1\n"
1924
" 0.04170000 1.0000000000\n"
1925
" 3 1 1 1 1\n"
1926
" 0.03430000 1.0000000000\n"
1927
"#"
,
"\n"
1928
"P aug-TZVP-GTH-q5 aug-TZVP-GTH\n"
1929
" 4\n"
1930
" 3 0 1 5 3 3\n"
1931
" 2.1996341190 -0.0704921557 0.0000000000 0.0000000000 0.0621639873 0.0000000000 0.0000000000\n"
1932
" 1.6369289280 0.3969825114 0.0000000000 0.0000000000 -0.0400911635 0.0000000000 0.0000000000\n"
1933
" 0.4970575820 -0.3512429748 0.0000000000 0.0000000000 -0.3338049853 0.0000000000 0.0000000000\n"
1934
" 0.1944032900 -0.7297176188 1.0000000000 0.0000000000 -0.5118382938 1.0000000000 0.0000000000\n"
1935
" 0.0699106580 -0.1421063788 0.0000000000 1.0000000000 -0.2909693679 0.0000000000 1.0000000000\n"
1936
" 3 2 2 1 1\n"
1937
" 0.3730000000 1.0000000000\n"
1938
" 3 0 0 1 1\n"
1939
" 0.04090000 1.0000000000\n"
1940
" 3 1 1 1 1\n"
1941
" 0.03070000 1.0000000000\n"
1942
"#"
,
"\n"
1943
"P aug-TZV2P-GTH-q5 aug-TZV2P-GTH\n"
1944
" 4\n"
1945
" 3 0 1 5 3 3\n"
1946
" 2.1996341190 -0.0704921557 0.0000000000 0.0000000000 0.0621639873 0.0000000000 0.0000000000\n"
1947
" 1.6369289280 0.3969825114 0.0000000000 0.0000000000 -0.0400911635 0.0000000000 0.0000000000\n"
1948
" 0.4970575820 -0.3512429748 0.0000000000 0.0000000000 -0.3338049853 0.0000000000 0.0000000000\n"
1949
" 0.1944032900 -0.7297176188 1.0000000000 0.0000000000 -0.5118382938 1.0000000000 0.0000000000\n"
1950
" 0.0699106580 -0.1421063788 0.0000000000 1.0000000000 -0.2909693679 0.0000000000 1.0000000000\n"
1951
" 3 2 2 2 2\n"
1952
" 0.6520000000 1.0000000000 0.0000000000\n"
1953
" 0.2160000000 0.0000000000 1.0000000000\n"
1954
" 3 0 0 1 1\n"
1955
" 0.04090000 1.0000000000\n"
1956
" 3 1 1 1 1\n"
1957
" 0.03070000 1.0000000000\n"
1958
"#"
,
"\n"
1959
"P aug-QZV2P-GTH-q5 aug-QZV2P-GTH\n"
1960
" 4\n"
1961
" 3 0 1 6 4 4\n"
1962
" 3.7552135262 0.0219221916 0.0000000000 0.0000000000 0.0000000000 -0.0089770006 0.0000000000 0.0000000000 0.0000000000\n"
1963
" 1.7140316717 -0.3135634867 0.0000000000 0.0000000000 0.0000000000 -0.0448447247 0.0000000000 0.0000000000 0.0000000000\n"
1964
" 0.7438335270 0.0341312768 0.0000000000 0.0000000000 0.0000000000 0.1612574940 0.0000000000 0.0000000000 0.0000000000\n"
1965
" 0.3280082762 0.6173246158 1.0000000000 0.0000000000 0.0000000000 0.4083320223 1.0000000000 0.0000000000 0.0000000000\n"
1966
" 0.1366188473 0.4868790477 0.0000000000 1.0000000000 0.0000000000 0.4366765007 0.0000000000 1.0000000000 0.0000000000\n"
1967
" 0.0534696687 0.0500106401 0.0000000000 0.0000000000 1.0000000000 0.1655268470 0.0000000000 0.0000000000 1.0000000000\n"
1968
" 3 2 2 2 2\n"
1969
" 0.6520000000 1.0000000000 0.0000000000\n"
1970
" 0.2160000000 0.0000000000 1.0000000000\n"
1971
" 3 0 0 1 1\n"
1972
" 0.03540000 1.0000000000\n"
1973
" 3 1 1 1 1\n"
1974
" 0.02720000 1.0000000000\n"
1975
"#"
,
"\n"
1976
"P aug-QZV3P-GTH-q5 aug-QZV3P-GTH\n"
1977
" 4\n"
1978
" 3 0 1 6 4 4\n"
1979
" 3.7552135262 0.0219221916 0.0000000000 0.0000000000 0.0000000000 -0.0089770006 0.0000000000 0.0000000000 0.0000000000\n"
1980
" 1.7140316717 -0.3135634867 0.0000000000 0.0000000000 0.0000000000 -0.0448447247 0.0000000000 0.0000000000 0.0000000000\n"
1981
" 0.7438335270 0.0341312768 0.0000000000 0.0000000000 0.0000000000 0.1612574940 0.0000000000 0.0000000000 0.0000000000\n"
1982
" 0.3280082762 0.6173246158 1.0000000000 0.0000000000 0.0000000000 0.4083320223 1.0000000000 0.0000000000 0.0000000000\n"
1983
" 0.1366188473 0.4868790477 0.0000000000 1.0000000000 0.0000000000 0.4366765007 0.0000000000 1.0000000000 0.0000000000\n"
1984
" 0.0534696687 0.0500106401 0.0000000000 0.0000000000 1.0000000000 0.1655268470 0.0000000000 0.0000000000 1.0000000000\n"
1985
" 3 2 2 3 3\n"
1986
" 1.0360000000 1.0000000000 0.0000000000 0.0000000000\n"
1987
" 0.4130000000 0.0000000000 1.0000000000 0.0000000000\n"
1988
" 0.1650000000 0.0000000000 0.0000000000 1.0000000000\n"
1989
" 3 0 0 1 1\n"
1990
" 0.03540000 1.0000000000\n"
1991
" 3 1 1 1 1\n"
1992
" 0.02720000 1.0000000000\n"
1993
"#"
,
"\n"
1994
"S SZV-GTH-q6 SZV-GTH\n"
1995
" 1\n"
1996
" 3 0 1 4 1 1\n"
1997
" 1.8379629578 0.3832142891 0.1221358296\n"
1998
" 1.0357730084 -0.1682257315 -0.2752002461\n"
1999
" 0.3297969875 -0.8258488166 -0.5729054592\n"
2000
" 0.1073535471 -0.2832758052 -0.3825468137\n"
2001
"#"
,
"\n"
2002
"S DZVP-GTH-q6 DZVP-GTH\n"
2003
" 2\n"
2004
" 3 0 1 4 2 2\n"
2005
" 1.8379629578 0.3832142891 0.0000000000 0.1221358296 0.0000000000\n"
2006
" 1.0357730084 -0.1682257315 0.0000000000 -0.2752002461 0.0000000000\n"
2007
" 0.3297969875 -0.8258488166 0.0000000000 -0.5729054592 0.0000000000\n"
2008
" 0.1073535471 -0.2832758052 1.0000000000 -0.3825468137 1.0000000000\n"
2009
" 3 2 2 1 1\n"
2010
" 0.4790000000 1.0000000000\n"
2011
"#"
,
"\n"
2012
"S TZVP-GTH-q6 TZVP-GTH\n"
2013
" 2\n"
2014
" 3 0 1 5 3 3\n"
2015
" 2.9775941238 -0.0684133054 0.0000000000 0.0000000000 0.0522484808 0.0000000000 0.0000000000\n"
2016
" 2.0190866819 0.4095039721 0.0000000000 0.0000000000 -0.0232128642 0.0000000000 0.0000000000\n"
2017
" 0.6439412840 -0.3403336830 0.0000000000 0.0000000000 -0.3459753011 0.0000000000 0.0000000000\n"
2018
" 0.2501987605 -0.7425154227 1.0000000000 0.0000000000 -0.5141620418 1.0000000000 0.0000000000\n"
2019
" 0.0891650206 -0.1520225390 0.0000000000 1.0000000000 -0.2803769713 0.0000000000 1.0000000000\n"
2020
" 3 2 2 1 1\n"
2021
" 0.4790000000 1.0000000000\n"
2022
"#"
,
"\n"
2023
"S TZV2P-GTH-q6 TZV2P-GTH\n"
2024
" 2\n"
2025
" 3 0 1 5 3 3\n"
2026
" 2.9775941238 -0.0684133054 0.0000000000 0.0000000000 0.0522484808 0.0000000000 0.0000000000\n"
2027
" 2.0190866819 0.4095039721 0.0000000000 0.0000000000 -0.0232128642 0.0000000000 0.0000000000\n"
2028
" 0.6439412840 -0.3403336830 0.0000000000 0.0000000000 -0.3459753011 0.0000000000 0.0000000000\n"
2029
" 0.2501987605 -0.7425154227 1.0000000000 0.0000000000 -0.5141620418 1.0000000000 0.0000000000\n"
2030
" 0.0891650206 -0.1520225390 0.0000000000 1.0000000000 -0.2803769713 0.0000000000 1.0000000000\n"
2031
" 3 2 2 2 2\n"
2032
" 0.8190000000 1.0000000000 0.0000000000\n"
2033
" 0.2690000000 0.0000000000 1.0000000000\n"
2034
"#"
,
"\n"
2035
"S QZV2P-GTH-q6 QZV2P-GTH\n"
2036
" 2\n"
2037
" 3 0 1 6 4 4\n"
2038
" 4.2573596528 0.0340198790 0.0000000000 0.0000000000 0.0000000000 -0.0139384068 0.0000000000 0.0000000000 0.0000000000\n"
2039
" 2.1309107097 -0.3349229077 0.0000000000 0.0000000000 0.0000000000 -0.0449848970 0.0000000000 0.0000000000 0.0000000000\n"
2040
" 0.9293415064 0.0316794871 0.0000000000 0.0000000000 0.0000000000 0.1762303153 0.0000000000 0.0000000000 0.0000000000\n"
2041
" 0.4136351121 0.6234596988 1.0000000000 0.0000000000 0.0000000000 0.4188613693 1.0000000000 0.0000000000 0.0000000000\n"
2042
" 0.1723749938 0.4869763921 0.0000000000 1.0000000000 0.0000000000 0.4242144008 0.0000000000 1.0000000000 0.0000000000\n"
2043
" 0.0673747361 0.0524674807 0.0000000000 0.0000000000 1.0000000000 0.1544985250 0.0000000000 0.0000000000 1.0000000000\n"
2044
" 3 2 2 2 2\n"
2045
" 0.8190000000 1.0000000000 0.0000000000\n"
2046
" 0.2690000000 0.0000000000 1.0000000000\n"
2047
"#"
,
"\n"
2048
"S QZV3P-GTH-q6 QZV3P-GTH\n"
2049
" 2\n"
2050
" 3 0 1 6 4 4\n"
2051
" 4.2573596528 0.0340198790 0.0000000000 0.0000000000 0.0000000000 -0.0139384068 0.0000000000 0.0000000000 0.0000000000\n"
2052
" 2.1309107097 -0.3349229077 0.0000000000 0.0000000000 0.0000000000 -0.0449848970 0.0000000000 0.0000000000 0.0000000000\n"
2053
" 0.9293415064 0.0316794871 0.0000000000 0.0000000000 0.0000000000 0.1762303153 0.0000000000 0.0000000000 0.0000000000\n"
2054
" 0.4136351121 0.6234596988 1.0000000000 0.0000000000 0.0000000000 0.4188613693 1.0000000000 0.0000000000 0.0000000000\n"
2055
" 0.1723749938 0.4869763921 0.0000000000 1.0000000000 0.0000000000 0.4242144008 0.0000000000 1.0000000000 0.0000000000\n"
2056
" 0.0673747361 0.0524674807 0.0000000000 0.0000000000 1.0000000000 0.1544985250 0.0000000000 0.0000000000 1.0000000000\n"
2057
" 3 2 2 3 3\n"
2058
" 1.2500000000 1.0000000000 0.0000000000 0.0000000000\n"
2059
" 0.5040000000 0.0000000000 1.0000000000 0.0000000000\n"
2060
" 0.2030000000 0.0000000000 0.0000000000 1.0000000000\n"
2061
"#"
,
"\n"
2062
"S aug-DZVP-GTH-q6 aug-DZVP-GTH\n"
2063
" 4\n"
2064
" 3 0 1 4 2 2\n"
2065
" 1.8379629578 0.3832142891 0.0000000000 0.1221358296 0.0000000000\n"
2066
" 1.0357730084 -0.1682257315 0.0000000000 -0.2752002461 0.0000000000\n"
2067
" 0.3297969875 -0.8258488166 0.0000000000 -0.5729054592 0.0000000000\n"
2068
" 0.1073535471 -0.2832758052 1.0000000000 -0.3825468137 1.0000000000\n"
2069
" 3 2 2 1 1\n"
2070
" 0.4790000000 1.0000000000\n"
2071
" 3 0 0 1 1\n"
2072
" 0.05070000 1.0000000000\n"
2073
" 3 1 1 1 1 \n"
2074
" 0.03990000 1.0000000000\n"
2075
"#"
,
"\n"
2076
"S aug-TZVP-GTH-q6 aug-TZVP-GTH\n"
2077
" 4\n"
2078
" 3 0 1 5 3 3\n"
2079
" 2.9775941238 -0.0684133054 0.0000000000 0.0000000000 0.0522484808 0.0000000000 0.0000000000\n"
2080
" 2.0190866819 0.4095039721 0.0000000000 0.0000000000 -0.0232128642 0.0000000000 0.0000000000\n"
2081
" 0.6439412840 -0.3403336830 0.0000000000 0.0000000000 -0.3459753011 0.0000000000 0.0000000000\n"
2082
" 0.2501987605 -0.7425154227 1.0000000000 0.0000000000 -0.5141620418 1.0000000000 0.0000000000\n"
2083
" 0.0891650206 -0.1520225390 0.0000000000 1.0000000000 -0.2803769713 0.0000000000 1.0000000000\n"
2084
" 3 2 2 1 1\n"
2085
" 0.4790000000 1.0000000000\n"
2086
" 3 0 0 1 1\n"
2087
" 0.04970000 1.0000000000\n"
2088
" 3 1 1 1 1\n"
2089
" 0.03510000 1.0000000000\n"
2090
"#"
,
"\n"
2091
"S aug-TZV2P-GTH-q6 aug-TZV2P-GTH\n"
2092
" 4\n"
2093
" 3 0 1 5 3 3\n"
2094
" 2.9775941238 -0.0684133054 0.0000000000 0.0000000000 0.0522484808 0.0000000000 0.0000000000\n"
2095
" 2.0190866819 0.4095039721 0.0000000000 0.0000000000 -0.0232128642 0.0000000000 0.0000000000\n"
2096
" 0.6439412840 -0.3403336830 0.0000000000 0.0000000000 -0.3459753011 0.0000000000 0.0000000000\n"
2097
" 0.2501987605 -0.7425154227 1.0000000000 0.0000000000 -0.5141620418 1.0000000000 0.0000000000\n"
2098
" 0.0891650206 -0.1520225390 0.0000000000 1.0000000000 -0.2803769713 0.0000000000 1.0000000000\n"
2099
" 3 2 2 2 2\n"
2100
" 0.8190000000 1.0000000000 0.0000000000\n"
2101
" 0.2690000000 0.0000000000 1.0000000000\n"
2102
" 3 0 0 1 1\n"
2103
" 0.04970000 1.0000000000\n"
2104
" 3 1 1 1 1\n"
2105
" 0.03510000 1.0000000000\n"
2106
"#"
,
"\n"
2107
"S aug-QZV2P-GTH-q6 aug-QZV2P-GTH\n"
2108
" 4\n"
2109
" 3 0 1 6 4 4\n"
2110
" 4.2573596528 0.0340198790 0.0000000000 0.0000000000 0.0000000000 -0.0139384068 0.0000000000 0.0000000000 0.0000000000\n"
2111
" 2.1309107097 -0.3349229077 0.0000000000 0.0000000000 0.0000000000 -0.0449848970 0.0000000000 0.0000000000 0.0000000000\n"
2112
" 0.9293415064 0.0316794871 0.0000000000 0.0000000000 0.0000000000 0.1762303153 0.0000000000 0.0000000000 0.0000000000\n"
2113
" 0.4136351121 0.6234596988 1.0000000000 0.0000000000 0.0000000000 0.4188613693 1.0000000000 0.0000000000 0.0000000000\n"
2114
" 0.1723749938 0.4869763921 0.0000000000 1.0000000000 0.0000000000 0.4242144008 0.0000000000 1.0000000000 0.0000000000\n"
2115
" 0.0673747361 0.0524674807 0.0000000000 0.0000000000 1.0000000000 0.1544985250 0.0000000000 0.0000000000 1.0000000000\n"
2116
" 3 2 2 2 2\n"
2117
" 0.8190000000 1.0000000000 0.0000000000\n"
2118
" 0.2690000000 0.0000000000 1.0000000000\n"
2119
" 3 0 0 1 1\n"
2120
" 0.04280000 1.0000000000\n"
2121
" 3 1 1 1 1\n"
2122
" 0.03170000 1.0000000000\n"
2123
"#"
,
"\n"
2124
"S aug-QZV3P-GTH-q6 aug-QZV3P-GTH\n"
2125
" 4\n"
2126
" 3 0 1 6 4 4\n"
2127
" 4.2573596528 0.0340198790 0.0000000000 0.0000000000 0.0000000000 -0.0139384068 0.0000000000 0.0000000000 0.0000000000\n"
2128
" 2.1309107097 -0.3349229077 0.0000000000 0.0000000000 0.0000000000 -0.0449848970 0.0000000000 0.0000000000 0.0000000000\n"
2129
" 0.9293415064 0.0316794871 0.0000000000 0.0000000000 0.0000000000 0.1762303153 0.0000000000 0.0000000000 0.0000000000\n"
2130
" 0.4136351121 0.6234596988 1.0000000000 0.0000000000 0.0000000000 0.4188613693 1.0000000000 0.0000000000 0.0000000000\n"
2131
" 0.1723749938 0.4869763921 0.0000000000 1.0000000000 0.0000000000 0.4242144008 0.0000000000 1.0000000000 0.0000000000\n"
2132
" 0.0673747361 0.0524674807 0.0000000000 0.0000000000 1.0000000000 0.1544985250 0.0000000000 0.0000000000 1.0000000000\n"
2133
" 3 2 2 3 3\n"
2134
" 1.2500000000 1.0000000000 0.0000000000 0.0000000000\n"
2135
" 0.5040000000 0.0000000000 1.0000000000 0.0000000000\n"
2136
" 0.2030000000 0.0000000000 0.0000000000 1.0000000000\n"
2137
" 3 0 0 1 1\n"
2138
" 0.04280000 1.0000000000\n"
2139
" 3 1 1 1 1\n"
2140
" 0.03170000 1.0000000000\n"
2141
"#"
,
"\n"
2142
"Cl SZV-GTH-q7 SZV-GTH\n"
2143
" 1\n"
2144
" 3 0 1 4 1 1\n"
2145
" 2.2321759828 0.3787844947 0.1555385229\n"
2146
" 1.3787736290 -0.1239714599 -0.2931741896\n"
2147
" 0.4264904045 -0.8298226129 -0.5781097351\n"
2148
" 0.1366670312 -0.3175023225 -0.3901110870\n"
2149
"#"
,
"\n"
2150
"Cl DZVP-GTH-q7 DZVP-GTH\n"
2151
" 2\n"
2152
" 3 0 1 4 2 2\n"
2153
" 2.2321759828 0.3787844947 0.0000000000 0.1555385229 0.0000000000\n"
2154
" 1.3787736290 -0.1239714599 0.0000000000 -0.2931741896 0.0000000000\n"
2155
" 0.4264904045 -0.8298226129 0.0000000000 -0.5781097351 0.0000000000\n"
2156
" 0.1366670312 -0.3175023225 1.0000000000 -0.3901110870 1.0000000000\n"
2157
" 3 2 2 1 1\n"
2158
" 0.6000000000 1.0000000000\n"
2159
"#"
,
"\n"
2160
"Cl TZVP-GTH-q7 TZVP-GTH\n"
2161
" 2\n"
2162
" 3 0 1 5 3 3\n"
2163
" 3.4404677360 -0.0962885076 0.0000000000 0.0000000000 0.0674841325 0.0000000000 0.0000000000\n"
2164
" 2.4424740830 0.4481503162 0.0000000000 0.0000000000 -0.0388856129 0.0000000000 0.0000000000\n"
2165
" 0.7848604567 -0.3507929510 0.0000000000 0.0000000000 -0.3633699842 0.0000000000 0.0000000000\n"
2166
" 0.3048755969 -0.7403677289 1.0000000000 0.0000000000 -0.5101595423 1.0000000000 0.0000000000\n"
2167
" 0.1084717366 -0.1528159301 0.0000000000 1.0000000000 -0.2654035575 0.0000000000 1.0000000000\n"
2168
" 3 2 2 1 1\n"
2169
" 0.6000000000 1.0000000000\n"
2170
"#"
,
"\n"
2171
"Cl TZV2P-GTH-q7 TZV2P-GTH\n"
2172
" 2\n"
2173
" 3 0 1 5 3 3\n"
2174
" 3.4404677360 -0.0962885076 0.0000000000 0.0000000000 0.0674841325 0.0000000000 0.0000000000\n"
2175
" 2.4424740830 0.4481503162 0.0000000000 0.0000000000 -0.0388856129 0.0000000000 0.0000000000\n"
2176
" 0.7848604567 -0.3507929510 0.0000000000 0.0000000000 -0.3633699842 0.0000000000 0.0000000000\n"
2177
" 0.3048755969 -0.7403677289 1.0000000000 0.0000000000 -0.5101595423 1.0000000000 0.0000000000\n"
2178
" 0.1084717366 -0.1528159301 0.0000000000 1.0000000000 -0.2654035575 0.0000000000 1.0000000000\n"
2179
" 3 2 2 2 2\n"
2180
" 1.0460000000 1.0000000000 0.0000000000\n"
2181
" 0.3440000000 0.0000000000 1.0000000000\n"
2182
"#"
,
"\n"
2183
"Cl QZV2P-GTH-q7 QZV2P-GTH\n"
2184
" 2\n"
2185
" 3 0 1 6 4 4\n"
2186
" 4.7390692540 0.0460145547 0.0000000000 0.0000000000 0.0000000000 -0.0184287984 0.0000000000 0.0000000000 0.0000000000\n"
2187
" 2.5664506160 -0.3573237652 0.0000000000 0.0000000000 0.0000000000 -0.0428888823 0.0000000000 0.0000000000 0.0000000000\n"
2188
" 1.1168239570 0.0404814650 0.0000000000 0.0000000000 0.0000000000 0.1933392026 0.0000000000 0.0000000000 0.0000000000\n"
2189
" 0.5007318360 0.6290842339 1.0000000000 0.0000000000 0.0000000000 0.4262968544 1.0000000000 0.0000000000 0.0000000000\n"
2190
" 0.2092217935 0.4804996350 0.0000000000 1.0000000000 0.0000000000 0.4107393400 0.0000000000 1.0000000000 0.0000000000\n"
2191
" 0.0818080455 0.0532567628 0.0000000000 0.0000000000 1.0000000000 0.1444014999 0.0000000000 0.0000000000 1.0000000000\n"
2192
" 3 2 2 2 2\n"
2193
" 1.0460000000 1.0000000000 0.0000000000\n"
2194
" 0.3440000000 0.0000000000 1.0000000000\n"
2195
"#"
,
"\n"
2196
"Cl QZV3P-GTH-q7 QZV3P-GTH\n"
2197
" 2\n"
2198
" 3 0 1 6 4 4\n"
2199
" 4.7390692540 0.0460145547 0.0000000000 0.0000000000 0.0000000000 -0.0184287984 0.0000000000 0.0000000000 0.0000000000\n"
2200
" 2.5664506160 -0.3573237652 0.0000000000 0.0000000000 0.0000000000 -0.0428888823 0.0000000000 0.0000000000 0.0000000000\n"
2201
" 1.1168239570 0.0404814650 0.0000000000 0.0000000000 0.0000000000 0.1933392026 0.0000000000 0.0000000000 0.0000000000\n"
2202
" 0.5007318360 0.6290842339 1.0000000000 0.0000000000 0.0000000000 0.4262968544 1.0000000000 0.0000000000 0.0000000000\n"
2203
" 0.2092217935 0.4804996350 0.0000000000 1.0000000000 0.0000000000 0.4107393400 0.0000000000 1.0000000000 0.0000000000\n"
2204
" 0.0818080455 0.0532567628 0.0000000000 0.0000000000 1.0000000000 0.1444014999 0.0000000000 0.0000000000 1.0000000000\n"
2205
" 3 2 2 3 3\n"
2206
" 1.5510000000 1.0000000000 0.0000000000 0.0000000000\n"
2207
" 0.6280000000 0.0000000000 1.0000000000 0.0000000000\n"
2208
" 0.2540000000 0.0000000000 0.0000000000 1.0000000000\n"
2209
"#"
,
"\n"
2210
"Cl aug-DZVP-GTH-q7 aug-DZVP-GTH\n"
2211
" 4\n"
2212
" 3 0 1 4 2 2\n"
2213
" 2.2321759828 0.3787844947 0.0000000000 0.1555385229 0.0000000000\n"
2214
" 1.3787736290 -0.1239714599 0.0000000000 -0.2931741896 0.0000000000\n"
2215
" 0.4264904045 -0.8298226129 0.0000000000 -0.5781097351 0.0000000000\n"
2216
" 0.1366670312 -0.3175023225 1.0000000000 -0.3901110870 1.0000000000\n"
2217
" 3 2 2 1 1\n"
2218
" 0.6000000000 1.0000000000\n"
2219
" 3 0 0 1 1\n"
2220
" 0.06080000 1.0000000000\n"
2221
" 3 1 1 1 1\n"
2222
" 0.04660000 1.0000000000\n"
2223
"#"
,
"\n"
2224
"Cl aug-TZVP-GTH-q7 aug-TZVP-GTH\n"
2225
" 4\n"
2226
" 3 0 1 5 3 3\n"
2227
" 3.4404677360 -0.0962885076 0.0000000000 0.0000000000 0.0674841325 0.0000000000 0.0000000000\n"
2228
" 2.4424740830 0.4481503162 0.0000000000 0.0000000000 -0.0388856129 0.0000000000 0.0000000000\n"
2229
" 0.7848604567 -0.3507929510 0.0000000000 0.0000000000 -0.3633699842 0.0000000000 0.0000000000\n"
2230
" 0.3048755969 -0.7403677289 1.0000000000 0.0000000000 -0.5101595423 1.0000000000 0.0000000000\n"
2231
" 0.1084717366 -0.1528159301 0.0000000000 1.0000000000 -0.2654035575 0.0000000000 1.0000000000\n"
2232
" 3 2 2 1 1\n"
2233
" 0.6000000000 1.0000000000\n"
2234
" 3 0 0 1 1\n"
2235
" 0.05910000 1.0000000000\n"
2236
" 3 1 1 1 1\n"
2237
" 0.04190000 1.0000000000\n"
2238
"#"
,
"\n"
2239
"Cl aug-TZV2P-GTH-q7 aug-TZV2P-GTH\n"
2240
" 4\n"
2241
" 3 0 1 5 3 3\n"
2242
" 3.4404677360 -0.0962885076 0.0000000000 0.0000000000 0.0674841325 0.0000000000 0.0000000000\n"
2243
" 2.4424740830 0.4481503162 0.0000000000 0.0000000000 -0.0388856129 0.0000000000 0.0000000000\n"
2244
" 0.7848604567 -0.3507929510 0.0000000000 0.0000000000 -0.3633699842 0.0000000000 0.0000000000\n"
2245
" 0.3048755969 -0.7403677289 1.0000000000 0.0000000000 -0.5101595423 1.0000000000 0.0000000000\n"
2246
" 0.1084717366 -0.1528159301 0.0000000000 1.0000000000 -0.2654035575 0.0000000000 1.0000000000\n"
2247
" 3 2 2 2 2\n"
2248
" 1.0460000000 1.0000000000 0.0000000000\n"
2249
" 0.3440000000 0.0000000000 1.0000000000\n"
2250
" 3 0 0 1 1\n"
2251
" 0.05910000 1.0000000000\n"
2252
" 3 1 1 1 1\n"
2253
" 0.04190000 1.0000000000\n"
2254
"#"
,
"\n"
2255
"Cl aug-QZV2P-GTH-q7 aug-QZV2P-GTH\n"
2256
" 4\n"
2257
" 3 0 1 6 4 4\n"
2258
" 4.7390692540 0.0460145547 0.0000000000 0.0000000000 0.0000000000 -0.0184287984 0.0000000000 0.0000000000 0.0000000000\n"
2259
" 2.5664506160 -0.3573237652 0.0000000000 0.0000000000 0.0000000000 -0.0428888823 0.0000000000 0.0000000000 0.0000000000\n"
2260
" 1.1168239570 0.0404814650 0.0000000000 0.0000000000 0.0000000000 0.1933392026 0.0000000000 0.0000000000 0.0000000000\n"
2261
" 0.5007318360 0.6290842339 1.0000000000 0.0000000000 0.0000000000 0.4262968544 1.0000000000 0.0000000000 0.0000000000\n"
2262
" 0.2092217935 0.4804996350 0.0000000000 1.0000000000 0.0000000000 0.4107393400 0.0000000000 1.0000000000 0.0000000000\n"
2263
" 0.0818080455 0.0532567628 0.0000000000 0.0000000000 1.0000000000 0.1444014999 0.0000000000 0.0000000000 1.0000000000\n"
2264
" 3 2 2 2 2\n"
2265
" 1.0460000000 1.0000000000 0.0000000000\n"
2266
" 0.3440000000 0.0000000000 1.0000000000\n"
2267
" 3 0 0 1 1\n"
2268
" 0.05190000 1.0000000000\n"
2269
" 3 1 1 1 1\n"
2270
" 0.03760000 1.0000000000\n"
2271
"#"
,
"\n"
2272
"Cl aug-QZV3P-GTH-q7 aug-QZV3P-GTH\n"
2273
" 4\n"
2274
" 3 0 1 6 4 4\n"
2275
" 4.7390692540 0.0460145547 0.0000000000 0.0000000000 0.0000000000 -0.0184287984 0.0000000000 0.0000000000 0.0000000000\n"
2276
" 2.5664506160 -0.3573237652 0.0000000000 0.0000000000 0.0000000000 -0.0428888823 0.0000000000 0.0000000000 0.0000000000\n"
2277
" 1.1168239570 0.0404814650 0.0000000000 0.0000000000 0.0000000000 0.1933392026 0.0000000000 0.0000000000 0.0000000000\n"
2278
" 0.5007318360 0.6290842339 1.0000000000 0.0000000000 0.0000000000 0.4262968544 1.0000000000 0.0000000000 0.0000000000\n"
2279
" 0.2092217935 0.4804996350 0.0000000000 1.0000000000 0.0000000000 0.4107393400 0.0000000000 1.0000000000 0.0000000000\n"
2280
" 0.0818080455 0.0532567628 0.0000000000 0.0000000000 1.0000000000 0.1444014999 0.0000000000 0.0000000000 1.0000000000\n"
2281
" 3 2 2 3 3\n"
2282
" 1.5510000000 1.0000000000 0.0000000000 0.0000000000\n"
2283
" 0.6280000000 0.0000000000 1.0000000000 0.0000000000\n"
2284
" 0.2540000000 0.0000000000 0.0000000000 1.0000000000\n"
2285
" 3 0 0 1 1\n"
2286
" 0.05190000 1.0000000000\n"
2287
" 3 1 1 1 1\n"
2288
" 0.03760000 1.0000000000\n"
2289
"#"
,
"\n"
2290
"Ar SZV-GTH-q8 SZV-GTH\n"
2291
" 1\n"
2292
" 3 0 1 4 1 1\n"
2293
" 2.6436341408 0.3737594656 0.1735190188\n"
2294
" 1.6948954231 -0.0996534757 -0.3100915552\n"
2295
" 0.5231109619 -0.8315200024 -0.5807564917\n"
2296
" 0.1663306660 -0.3339930084 -0.3879330451\n"
2297
"#"
,
"\n"
2298
"Ar DZVP-GTH-q8 DZVP-GTH\n"
2299
" 2\n"
2300
" 3 0 1 4 2 2\n"
2301
" 2.6436341408 0.3737594656 0.0000000000 0.1735190188 0.0000000000\n"
2302
" 1.6948954231 -0.0996534757 0.0000000000 -0.3100915552 0.0000000000\n"
2303
" 0.5231109619 -0.8315200024 0.0000000000 -0.5807564917 0.0000000000\n"
2304
" 0.1663306660 -0.3339930084 1.0000000000 -0.3879330451 1.0000000000\n"
2305
" 3 2 2 1 1\n"
2306
" 0.7380000000 1.0000000000\n"
2307
"#"
,
"\n"
2308
"Ar TZVP-GTH-q8 TZVP-GTH\n"
2309
" 2\n"
2310
" 3 0 1 5 3 3\n"
2311
" 3.7933849461 -0.1618280953 0.0000000000 0.0000000000 0.0960404756 0.0000000000 0.0000000000\n"
2312
" 2.9269187333 0.5221781637 0.0000000000 0.0000000000 -0.0704844503 0.0000000000 0.0000000000\n"
2313
" 0.9316537640 -0.3632163241 0.0000000000 0.0000000000 -0.3787707182 0.0000000000 0.0000000000\n"
2314
" 0.3621005146 -0.7358329756 1.0000000000 0.0000000000 -0.5047539917 1.0000000000 0.0000000000\n"
2315
" 0.1287409102 -0.1523090856 0.0000000000 1.0000000000 -0.2525011145 0.0000000000 1.0000000000\n"
2316
" 3 2 2 1 1\n"
2317
" 0.7380000000 1.0000000000\n"
2318
"#"
,
"\n"
2319
"Ar TZV2P-GTH-q8 TZV2P-GTH\n"
2320
" 2\n"
2321
" 3 0 1 5 3 3\n"
2322
" 3.7933849461 -0.1618280953 0.0000000000 0.0000000000 0.0960404756 0.0000000000 0.0000000000\n"
2323
" 2.9269187333 0.5221781637 0.0000000000 0.0000000000 -0.0704844503 0.0000000000 0.0000000000\n"
2324
" 0.9316537640 -0.3632163241 0.0000000000 0.0000000000 -0.3787707182 0.0000000000 0.0000000000\n"
2325
" 0.3621005146 -0.7358329756 1.0000000000 0.0000000000 -0.5047539917 1.0000000000 0.0000000000\n"
2326
" 0.1287409102 -0.1523090856 0.0000000000 1.0000000000 -0.2525011145 0.0000000000 1.0000000000\n"
2327
" 3 2 2 2 2\n"
2328
" 1.2540000000 1.0000000000 0.0000000000\n"
2329
" 0.4100000000 0.0000000000 1.0000000000\n"
2330
"#"
,
"\n"
2331
"Ar QZV2P-GTH-q8 QZV2P-GTH\n"
2332
" 2\n"
2333
" 3 0 1 6 4 4\n"
2334
" 5.2342384840 0.0594091942 0.0000000000 0.0000000000 0.0000000000 -0.0218235164 0.0000000000 0.0000000000 0.0000000000\n"
2335
" 3.0293732626 -0.3808584814 0.0000000000 0.0000000000 0.0000000000 -0.0397609427 0.0000000000 0.0000000000 0.0000000000\n"
2336
" 1.3121914980 0.0527214554 0.0000000000 0.0000000000 0.0000000000 0.2096390562 0.0000000000 0.0000000000 0.0000000000\n"
2337
" 0.5914580696 0.6333744672 1.0000000000 0.0000000000 0.0000000000 0.4311838680 1.0000000000 0.0000000000 0.0000000000\n"
2338
" 0.2478147218 0.4727819382 0.0000000000 1.0000000000 0.0000000000 0.3981434659 0.0000000000 1.0000000000 0.0000000000\n"
2339
" 0.0969644987 0.0535029998 0.0000000000 0.0000000000 1.0000000000 0.1359825259 0.0000000000 0.0000000000 1.0000000000\n"
2340
" 3 2 2 2 2\n"
2341
" 1.2540000000 1.0000000000 0.0000000000\n"
2342
" 0.4100000000 0.0000000000 1.0000000000\n"
2343
"#"
,
"\n"
2344
"Ar QZV3P-GTH-q8 QZV3P-GTH\n"
2345
" 2\n"
2346
" 3 0 1 6 4 4\n"
2347
" 5.2342384840 0.0594091942 0.0000000000 0.0000000000 0.0000000000 -0.0218235164 0.0000000000 0.0000000000 0.0000000000\n"
2348
" 3.0293732626 -0.3808584814 0.0000000000 0.0000000000 0.0000000000 -0.0397609427 0.0000000000 0.0000000000 0.0000000000\n"
2349
" 1.3121914980 0.0527214554 0.0000000000 0.0000000000 0.0000000000 0.2096390562 0.0000000000 0.0000000000 0.0000000000\n"
2350
" 0.5914580696 0.6333744672 1.0000000000 0.0000000000 0.0000000000 0.4311838680 1.0000000000 0.0000000000 0.0000000000\n"
2351
" 0.2478147218 0.4727819382 0.0000000000 1.0000000000 0.0000000000 0.3981434659 0.0000000000 1.0000000000 0.0000000000\n"
2352
" 0.0969644987 0.0535029998 0.0000000000 0.0000000000 1.0000000000 0.1359825259 0.0000000000 0.0000000000 1.0000000000\n"
2353
" 3 2 2 3 3\n"
2354
" 1.8730000000 1.0000000000 0.0000000000 0.0000000000\n"
2355
" 0.7630000000 0.0000000000 1.0000000000 0.0000000000\n"
2356
" 0.3110000000 0.0000000000 0.0000000000 1.0000000000\n"
2357
"#"
,
"\n"
2358
"W DZVP-GTH-q14 DZVP-GTH\n"
2359
" 3\n"
2360
" 5 0 0 4 3\n"
2361
" 3.17833961 -0.59405642 0.16293727 0.00000000\n"
2362
" 1.54892965 0.66388244 -0.20717075 0.00000000\n"
2363
" 0.65507630 0.77725275 -0.51725023 0.00000000\n"
2364
" 0.08615458 0.02093277 1.15557619 1.00000000\n"
2365
" 5 1 1 4 2\n"
2366
" 2.98630221 0.05620580 0.00000000\n"
2367
" 1.21317676 -0.52492834 0.00000000\n"
2368
" 0.58573989 -0.46305304 0.00000000\n"
2369
" 0.26423237 -0.11761739 1.00000000\n"
2370
" 5 2 2 4 2\n"
2371
" 3.98958029 0.05242902 0.00000000\n"
2372
" 1.11283726 -0.37652293 0.00000000\n"
2373
" 0.39364968 -0.52218358 0.00000000\n"
2374
" 0.12396511 -0.33923705 1.00000000\n"
2375
"#"
};
cp2k_gth
char * cp2k_gth[156]
Definition
cp2k_gth-basis.c:354
gth_keys
char * gth_keys[156]
Definition
cp2k_gth-basis.c:197
gth_elem
char * gth_elem[156]
Definition
cp2k_gth-basis.c:40
global.h
Global variable declarations Global convenience function declarations Global data structure defin...
calc
cp2k
cp2k_gth-basis.c
Generated by
1.10.0