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  • Committer: Package Import Robot
  • Author(s): Michael Banck, Daniel Leidert, Andreas Tille, Michael Banck
  • Date: 2013-07-04 12:14:55 UTC
  • mfrom: (1.1.2)
  • Revision ID: package-import@ubuntu.com-20130704121455-5tvsx2qabor3nrui
Tags: 6.3-1
* New upstream release.
* Fixes anisotropic properties (Closes: #696361).
* New features include:
  + Multi-reference coupled cluster (MRCC) approaches
  + Hybrid DFT calculations with short-range HF 
  + New density-functionals including Minnesota (M08, M11) and HSE hybrid
    functionals
  + X-ray absorption spectroscopy (XAS) with TDDFT
  + Analytical gradients for the COSMO solvation model
  + Transition densities from TDDFT 
  + DFT+U and Electron-Transfer (ET) methods for plane wave calculations
  + Exploitation of space group symmetry in plane wave geometry optimizations
  + Local density of states (LDOS) collective variable added to Metadynamics
  + Various new XC functionals added for plane wave calculations, including
    hybrid and range-corrected ones
  + Electric field gradients with relativistic corrections 
  + Nudged Elastic Band optimization method
  + Updated basis sets and ECPs 

[ Daniel Leidert ]
* debian/watch: Fixed.

[ Andreas Tille ]
* debian/upstream: References

[ Michael Banck ]
* debian/upstream (Name): New field.
* debian/patches/02_makefile_flags.patch: Refreshed.
* debian/patches/06_statfs_kfreebsd.patch: Likewise.
* debian/patches/07_ga_target_force_linux.patch: Likewise.
* debian/patches/05_avoid_inline_assembler.patch: Removed, no longer needed.
* debian/patches/09_backported_6.1.1_fixes.patch: Likewise.
* debian/control (Build-Depends): Added gfortran-4.7 and gcc-4.7.
* debian/patches/10_force_gcc-4.7.patch: New patch, explicitly sets
  gfortran-4.7 and gcc-4.7, fixes test suite hang with gcc-4.8 (Closes:
  #701328, #713262).
* debian/testsuite: Added tests for COSMO analytical gradients and MRCC.
* debian/rules (MRCC_METHODS): New variable, required to enable MRCC methods.

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1
#  may-cc-pV(Q+d)Z  EMSL  Basis Set Exchange Library  3/15/13 10:17 AM
 
2
# Elements                             References
 
3
# --------                             ----------
 
4
# H-Ar: Ewa Papajak and Donald G. Truhlar, Convergent Partially Augmented Basis Sets for Post-Hartree?Fock Calculations of Molecular Properties and Reaction Barrier Heights, J. Chem. Theory Comput. 7, 10-18 (2011).
 
5
# H, Li-Ne: T.H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989).
 
6
# He: D.E. Woon and T.H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994).
 
7
# Li - Ne: T.H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989).
 
8
# B - F: R.A. Kendall, T.H. Dunning, Jr. and R.J. Harrison, J. Chem. Phys. 96, 6796 (1992).
 
9
# H-Ar: E. Papajak, D. G. Truhlar, J. Chem. Theory Comput. 597, 597 (2010).
 
10
# Al - Ar: D.E. Woon and T.H. Dunning, Jr., J. Chem. Phys. 98, 1358 (1993).
 
11
# Al - Ar: T.H. Dunning, Jr., K.A. Peterson and A.K. Wilson, J. Chem. Phys. 114, 9244 (2001).
 
12
 
13
 
 
14
 
 
15
 
 
16
basis "H_may-cc-pV(Q+d)Z" SPHERICAL
 
17
H    S
 
18
     82.6400000              0.0020060        
 
19
     12.4100000              0.0153430        
 
20
      2.8240000              0.0755790        
 
21
H    S
 
22
      0.7977000              1.0000000        
 
23
H    S
 
24
      0.2581000              1.0000000        
 
25
H    S
 
26
      0.0898900              1.0000000        
 
27
H    P
 
28
      2.2920000              1.0000000        
 
29
H    P
 
30
      0.8380000              1.0000000        
 
31
H    P
 
32
      0.2920000              1.0000000        
 
33
H    D
 
34
      2.0620000              1.0000000        
 
35
H    D
 
36
      0.6620000              1.0000000        
 
37
H    F
 
38
      1.3970000              1.0000000        
 
39
end
 
40
basis "He_may-cc-pV(Q+d)Z" SPHERICAL
 
41
He    S
 
42
    528.5000000              0.0009400        
 
43
     79.3100000              0.0072140        
 
44
     18.0500000              0.0359750        
 
45
      5.0850000              0.1277820        
 
46
He    S
 
47
      1.6090000              1.0000000        
 
48
He    S
 
49
      0.5363000              1.0000000        
 
50
He    S
 
51
      0.1833000              1.0000000        
 
52
He    P
 
53
      5.9940000              1.0000000        
 
54
He    P
 
55
      1.7450000              1.0000000        
 
56
He    P
 
57
      0.5600000              1.0000000        
 
58
He    D
 
59
      4.2990000              1.0000000        
 
60
He    D
 
61
      1.2230000              1.0000000        
 
62
He    F
 
63
      2.6800000              1.0000000        
 
64
end
 
65
basis "Li_may-cc-pV(Q+d)Z" SPHERICAL
 
66
Li    S
 
67
   6601.0000000              0.0001170             -0.0000180        
 
68
    989.7000000              0.0009110             -0.0001420        
 
69
    225.7000000              0.0047280             -0.0007410        
 
70
     64.2900000              0.0191970             -0.0030200        
 
71
     21.1800000              0.0630470             -0.0101230        
 
72
      7.7240000              0.1632080             -0.0270940        
 
73
      3.0030000              0.3148270             -0.0573590        
 
74
      1.2120000              0.3939360             -0.0938950        
 
75
      0.4930000              0.1969180             -0.1210910        
 
76
Li    S
 
77
      0.0951500              1.0000000        
 
78
Li    S
 
79
      0.0479100              1.0000000        
 
80
Li    S
 
81
      0.0222000              1.0000000        
 
82
Li    S
 
83
      0.0063600              1.0000000        
 
84
Li    P
 
85
      6.2500000              0.0033880        
 
86
      1.3700000              0.0193160        
 
87
      0.3672000              0.0791040        
 
88
Li    P
 
89
      0.1192000              1.0000000        
 
90
Li    P
 
91
      0.0447400              1.0000000        
 
92
Li    P
 
93
      0.0179500              1.0000000        
 
94
Li    P
 
95
      0.0075600              1.0000000        
 
96
Li    D
 
97
      0.3440000              1.0000000        
 
98
Li    D
 
99
      0.1530000              1.0000000        
 
100
Li    D
 
101
      0.0680000              1.0000000        
 
102
Li    D
 
103
      0.0266000              1.0000000        
 
104
Li    F
 
105
      0.2460000              1.0000000        
 
106
Li    F
 
107
      0.1292000              1.0000000        
 
108
Li    G
 
109
      0.2380000              1.0000000        
 
110
end
 
111
basis "Be_may-cc-pV(Q+d)Z" SPHERICAL
 
112
Be    S
 
113
  14630.0000000              0.0000920             -0.0000170        
 
114
   2191.0000000              0.0007130             -0.0001300        
 
115
    498.2000000              0.0037350             -0.0006790        
 
116
    140.9000000              0.0154680             -0.0028570        
 
117
     45.8600000              0.0528740             -0.0098130        
 
118
     16.4700000              0.1456940             -0.0286090        
 
119
      6.3190000              0.3026810             -0.0637600        
 
120
      2.5350000              0.4049360             -0.1172310        
 
121
      1.0350000              0.2223870             -0.1212020        
 
122
Be    S
 
123
      0.2528000              1.0000000        
 
124
Be    S
 
125
      0.1052000              1.0000000        
 
126
Be    S
 
127
      0.0426100              1.0000000        
 
128
Be    S
 
129
      0.0143900              1.0000000        
 
130
Be    P
 
131
     14.0300000              0.0040990        
 
132
      3.1680000              0.0256260        
 
133
      0.9024000              0.1037680        
 
134
Be    P
 
135
      0.3036000              1.0000000        
 
136
Be    P
 
137
      0.1130000              1.0000000        
 
138
Be    P
 
139
      0.0428600              1.0000000        
 
140
Be    P
 
141
      0.0065000              1.0000000        
 
142
Be    D
 
143
      1.0720000              1.0000000        
 
144
Be    D
 
145
      0.4410000              1.0000000        
 
146
Be    D
 
147
      0.1811000              1.0000000        
 
148
Be    D
 
149
      0.0554000              1.0000000        
 
150
Be    F
 
151
      0.4810000              1.0000000        
 
152
Be    F
 
153
      0.2550000              1.0000000        
 
154
Be    G
 
155
      0.4150000              1.0000000        
 
156
end
 
157
basis "B_may-cc-pV(Q+d)Z" SPHERICAL
 
158
B    S
 
159
  23870.0000000              0.0000880             -0.0000180        
 
160
   3575.0000000              0.0006870             -0.0001390        
 
161
    812.8000000              0.0036000             -0.0007250        
 
162
    229.7000000              0.0149490             -0.0030630        
 
163
     74.6900000              0.0514350             -0.0105810        
 
164
     26.8100000              0.1433020             -0.0313650        
 
165
     10.3200000              0.3009350             -0.0710120        
 
166
      4.1780000              0.4035260             -0.1321030        
 
167
      1.7270000              0.2253400             -0.1230720        
 
168
B    S
 
169
      0.4704000              1.0000000        
 
170
B    S
 
171
      0.1896000              1.0000000        
 
172
B    S
 
173
      0.0739400              1.0000000        
 
174
B    S
 
175
      0.0272100              1.0000000        
 
176
B    P
 
177
     22.2600000              0.0050950        
 
178
      5.0580000              0.0332060        
 
179
      1.4870000              0.1323140        
 
180
B    P
 
181
      0.5071000              1.0000000        
 
182
B    P
 
183
      0.1812000              1.0000000        
 
184
B    P
 
185
      0.0646300              1.0000000        
 
186
B    P
 
187
      0.0187800              1.0000000        
 
188
B    D
 
189
      1.1100000              1.0000000        
 
190
B    D
 
191
      0.4020000              1.0000000        
 
192
B    D
 
193
      0.1450000              1.0000000        
 
194
B    D
 
195
      0.0466000              1.0000000        
 
196
B    F
 
197
      0.8820000              1.0000000        
 
198
B    F
 
199
      0.3110000              1.0000000        
 
200
B    G
 
201
      0.6730000              1.0000000        
 
202
end
 
203
basis "C_may-cc-pV(Q+d)Z" SPHERICAL
 
204
C    S
 
205
  33980.0000000              0.0000910             -0.0000190        
 
206
   5089.0000000              0.0007040             -0.0001510        
 
207
   1157.0000000              0.0036930             -0.0007850        
 
208
    326.6000000              0.0153600             -0.0033240        
 
209
    106.1000000              0.0529290             -0.0115120        
 
210
     38.1100000              0.1470430             -0.0341600        
 
211
     14.7500000              0.3056310             -0.0771730        
 
212
      6.0350000              0.3993450             -0.1414930        
 
213
      2.5300000              0.2170510             -0.1180190        
 
214
C    S
 
215
      0.7355000              1.0000000        
 
216
C    S
 
217
      0.2905000              1.0000000        
 
218
C    S
 
219
      0.1111000              1.0000000        
 
220
C    S
 
221
      0.0414500              1.0000000        
 
222
C    P
 
223
     34.5100000              0.0053780        
 
224
      7.9150000              0.0361320        
 
225
      2.3680000              0.1424930        
 
226
C    P
 
227
      0.8132000              1.0000000        
 
228
C    P
 
229
      0.2890000              1.0000000        
 
230
C    P
 
231
      0.1007000              1.0000000        
 
232
C    P
 
233
      0.0321800              1.0000000        
 
234
C    D
 
235
      1.8480000              1.0000000        
 
236
C    D
 
237
      0.6490000              1.0000000        
 
238
C    D
 
239
      0.2280000              1.0000000        
 
240
C    D
 
241
      0.0766000              1.0000000        
 
242
C    F
 
243
      1.4190000              1.0000000        
 
244
C    F
 
245
      0.4850000              1.0000000        
 
246
C    G
 
247
      1.0110000              1.0000000        
 
248
end
 
249
basis "N_may-cc-pV(Q+d)Z" SPHERICAL
 
250
N    S
 
251
  45840.0000000              0.0000920             -0.0000200        
 
252
   6868.0000000              0.0007170             -0.0001590        
 
253
   1563.0000000              0.0037490             -0.0008240        
 
254
    442.4000000              0.0155320             -0.0034780        
 
255
    144.3000000              0.0531460             -0.0119660        
 
256
     52.1800000              0.1467870             -0.0353880        
 
257
     20.3400000              0.3046630             -0.0800770        
 
258
      8.3810000              0.3976840             -0.1467220        
 
259
      3.5290000              0.2176410             -0.1163600        
 
260
N    S
 
261
      1.0540000              1.0000000        
 
262
N    S
 
263
      0.4118000              1.0000000        
 
264
N    S
 
265
      0.1552000              1.0000000        
 
266
N    S
 
267
      0.0546400              1.0000000        
 
268
N    P
 
269
     49.3300000              0.0055330        
 
270
     11.3700000              0.0379620        
 
271
      3.4350000              0.1490280        
 
272
N    P
 
273
      1.1820000              1.0000000        
 
274
N    P
 
275
      0.4173000              1.0000000        
 
276
N    P
 
277
      0.1428000              1.0000000        
 
278
N    P
 
279
      0.0440200              1.0000000        
 
280
N    D
 
281
      2.8370000              1.0000000        
 
282
N    D
 
283
      0.9680000              1.0000000        
 
284
N    D
 
285
      0.3350000              1.0000000        
 
286
N    D
 
287
      0.1110000              1.0000000        
 
288
N    F
 
289
      2.0270000              1.0000000        
 
290
N    F
 
291
      0.6850000              1.0000000        
 
292
N    G
 
293
      1.4270000              1.0000000        
 
294
end
 
295
basis "O_may-cc-pV(Q+d)Z" SPHERICAL
 
296
O    S
 
297
  61420.0000000              0.0000900             -0.0000200        
 
298
   9199.0000000              0.0006980             -0.0001590        
 
299
   2091.0000000              0.0036640             -0.0008290        
 
300
    590.9000000              0.0152180             -0.0035080        
 
301
    192.3000000              0.0524230             -0.0121560        
 
302
     69.3200000              0.1459210             -0.0362610        
 
303
     26.9700000              0.3052580             -0.0829920        
 
304
     11.1000000              0.3985080             -0.1520900        
 
305
      4.6820000              0.2169800             -0.1153310        
 
306
O    S
 
307
      1.4280000              1.0000000        
 
308
O    S
 
309
      0.5547000              1.0000000        
 
310
O    S
 
311
      0.2067000              1.0000000        
 
312
O    S
 
313
      0.0695900              1.0000000        
 
314
O    P
 
315
     63.4200000              0.0060440        
 
316
     14.6600000              0.0417990        
 
317
      4.4590000              0.1611430        
 
318
O    P
 
319
      1.5310000              1.0000000        
 
320
O    P
 
321
      0.5302000              1.0000000        
 
322
O    P
 
323
      0.1750000              1.0000000        
 
324
O    P
 
325
      0.0534800              1.0000000        
 
326
O    D
 
327
      3.7750000              1.0000000        
 
328
O    D
 
329
      1.3000000              1.0000000        
 
330
O    D
 
331
      0.4440000              1.0000000        
 
332
O    D
 
333
      0.1540000              1.0000000        
 
334
O    F
 
335
      2.6660000              1.0000000        
 
336
O    F
 
337
      0.8590000              1.0000000        
 
338
O    G
 
339
      1.8460000              1.0000000        
 
340
end
 
341
basis "F_may-cc-pV(Q+d)Z" SPHERICAL
 
342
F    S
 
343
  74530.0000000              0.0000950             -0.0000220        
 
344
  11170.0000000              0.0007380             -0.0001720        
 
345
   2543.0000000              0.0038580             -0.0008910        
 
346
    721.0000000              0.0159260             -0.0037480        
 
347
    235.9000000              0.0542890             -0.0128620        
 
348
     85.6000000              0.1495130             -0.0380610        
 
349
     33.5500000              0.3082520             -0.0862390        
 
350
     13.9300000              0.3948530             -0.1558650        
 
351
      5.9150000              0.2110310             -0.1109140        
 
352
F    S
 
353
      1.8430000              1.0000000        
 
354
F    S
 
355
      0.7124000              1.0000000        
 
356
F    S
 
357
      0.2637000              1.0000000        
 
358
F    S
 
359
      0.0859400              1.0000000        
 
360
F    P
 
361
     80.3900000              0.0063470        
 
362
     18.6300000              0.0442040        
 
363
      5.6940000              0.1685140        
 
364
F    P
 
365
      1.9530000              1.0000000        
 
366
F    P
 
367
      0.6702000              1.0000000        
 
368
F    P
 
369
      0.2166000              1.0000000        
 
370
F    P
 
371
      0.0656800              1.0000000        
 
372
F    D
 
373
      5.0140000              1.0000000        
 
374
F    D
 
375
      1.7250000              1.0000000        
 
376
F    D
 
377
      0.5860000              1.0000000        
 
378
F    D
 
379
      0.2070000              1.0000000        
 
380
F    F
 
381
      3.5620000              1.0000000        
 
382
F    F
 
383
      1.1480000              1.0000000        
 
384
F    G
 
385
      2.3760000              1.0000000        
 
386
end
 
387
basis "Ne_may-cc-pV(Q+d)Z" SPHERICAL
 
388
Ne    S
 
389
  99920.0000000              0.0000860             -0.0000200        
 
390
  14960.0000000              0.0006690             -0.0001580        
 
391
   3399.0000000              0.0035180             -0.0008240        
 
392
    958.9000000              0.0146670             -0.0035000        
 
393
    311.2000000              0.0509620             -0.0122330        
 
394
    111.7000000              0.1437440             -0.0370170        
 
395
     43.3200000              0.3045620             -0.0861130        
 
396
     17.8000000              0.4001050             -0.1583810        
 
397
      7.5030000              0.2186440             -0.1142880        
 
398
Ne    S
 
399
      2.3370000              1.0000000        
 
400
Ne    S
 
401
      0.9001000              1.0000000        
 
402
Ne    S
 
403
      0.3301000              1.0000000        
 
404
Ne    S
 
405
      0.1054000              1.0000000        
 
406
Ne    P
 
407
     99.6800000              0.0065660        
 
408
     23.1500000              0.0459790        
 
409
      7.1080000              0.1734190        
 
410
Ne    P
 
411
      2.4410000              1.0000000        
 
412
Ne    P
 
413
      0.8339000              1.0000000        
 
414
Ne    P
 
415
      0.2662000              1.0000000        
 
416
Ne    P
 
417
      0.0817800              1.0000000        
 
418
Ne    D
 
419
      6.4710000              1.0000000        
 
420
Ne    D
 
421
      2.2130000              1.0000000        
 
422
Ne    D
 
423
      0.7470000              1.0000000        
 
424
Ne    D
 
425
      0.2730000              1.0000000        
 
426
Ne    F
 
427
      4.6570000              1.0000000        
 
428
Ne    F
 
429
      1.5240000              1.0000000        
 
430
Ne    G
 
431
      2.9830000              1.0000000        
 
432
end
 
433
basis "Na_may-cc-pV(Q+d)Z" SPHERICAL
 
434
Na    S
 
435
 1224000.0000000             0.478894D-05          -0.116958D-05           0.175871D-06     
 
436
 183200.0000000              0.372395D-04          -0.909110D-05           0.136594D-05     
 
437
  41700.0000000              0.195831D-03          -0.478499D-04           0.719795D-05     
 
438
  11810.0000000              0.826698D-03          -0.201962D-03           0.303349D-04     
 
439
   3853.0000000              0.300251D-02          -0.735837D-03           0.110752D-03     
 
440
   1391.0000000              0.970310D-02          -0.238746D-02           0.358596D-03     
 
441
    542.5000000              0.282337D-01          -0.704969D-02           0.106272D-02     
 
442
    224.9000000              0.732058D-01          -0.187856D-01           0.282687D-02     
 
443
     97.9300000              0.162897D+00          -0.446153D-01           0.676742D-02     
 
444
     44.3100000              0.288708D+00          -0.897741D-01           0.136480D-01     
 
445
     20.6500000              0.346829D+00          -0.142940D+00           0.222814D-01     
 
446
      9.7290000              0.206865D+00          -0.124315D+00           0.196011D-01     
 
447
      4.2280000              0.328009D-01           0.999648D-01          -0.167708D-01     
 
448
      1.9690000             -0.647736D-03           0.417080D+00          -0.773734D-01     
 
449
      0.8890000              0.145878D-02           0.475123D+00          -0.113501D+00     
 
450
      0.3964000             -0.178346D-03           0.163268D+00          -0.139130D+00     
 
451
Na    S
 
452
      0.0699300              1.0000000        
 
453
Na    S
 
454
      0.0328900              1.0000000        
 
455
Na    S
 
456
      0.0161200              1.0000000        
 
457
Na    S
 
458
      0.0050300              1.0000000        
 
459
Na    P
 
460
    413.4000000              0.908196D-03          -0.901741D-04     
 
461
     97.9800000              0.741773D-02          -0.739342D-03     
 
462
     31.3700000              0.357464D-01          -0.357309D-02     
 
463
     11.6200000              0.118520D+00          -0.120142D-01     
 
464
      4.6710000              0.261403D+00          -0.267178D-01     
 
465
      1.9180000              0.378395D+00          -0.392753D-01     
 
466
      0.7775000              0.334632D+00          -0.376083D-01     
 
467
      0.3013000              0.126844D+00          -0.433228D-01     
 
468
      0.2275000             -0.147117D-01           0.518003D-01     
 
469
Na    P
 
470
      0.0752700              1.0000000        
 
471
Na    P
 
472
      0.0312600              1.0000000        
 
473
Na    P
 
474
      0.0134200              1.0000000        
 
475
Na    P
 
476
      0.0077200              1.0000000        
 
477
Na    D
 
478
      0.1538000              1.0000000        
 
479
Na    D
 
480
      0.0865000              1.0000000        
 
481
Na    D
 
482
      0.0487000              1.0000000        
 
483
Na    D
 
484
      0.0210000              1.0000000        
 
485
Na    F
 
486
      0.1912000              1.0000000        
 
487
Na    F
 
488
      0.1036000              1.0000000        
 
489
Na    G
 
490
      0.1722000              1.0000000        
 
491
end
 
492
basis "Mg_may-cc-pV(Q+d)Z" SPHERICAL
 
493
Mg    S
 
494
 327600.0000000              0.309608D-04          -0.783173D-05           0.150908D-05     
 
495
  49050.0000000              0.240954D-03          -0.607935D-04           0.117134D-04     
 
496
  11150.0000000              0.126660D-02          -0.321197D-03           0.618980D-04     
 
497
   3152.0000000              0.533359D-02          -0.134955D-02           0.260088D-03     
 
498
   1025.0000000              0.190770D-01          -0.490570D-02           0.946218D-03     
 
499
    368.8000000              0.588058D-01          -0.153561D-01           0.296595D-02     
 
500
    143.2000000              0.151454D+00          -0.423409D-01           0.821245D-02     
 
501
     58.9600000              0.300716D+00          -0.940603D-01           0.183977D-01     
 
502
     25.4000000              0.381149D+00          -0.163425D+00           0.326657D-01     
 
503
     11.1500000              0.213584D+00          -0.124754D+00           0.257315D-01     
 
504
      4.0040000              0.231210D-01           0.235623D+00          -0.535351D-01     
 
505
      1.7010000             -0.230757D-02           0.577563D+00          -0.156895D+00     
 
506
      0.7060000              0.128900D-02           0.335232D+00          -0.206659D+00     
 
507
Mg    S
 
508
      0.1410000              1.0000000        
 
509
Mg    S
 
510
      0.0680800              1.0000000        
 
511
Mg    S
 
512
      0.0306300              1.0000000        
 
513
Mg    S
 
514
      0.0123900              1.0000000        
 
515
Mg    P
 
516
    539.6000000              0.833969D-03          -0.132076D-03     
 
517
    127.9000000              0.689215D-02          -0.109538D-02     
 
518
     41.0200000              0.337874D-01          -0.539495D-02     
 
519
     15.2500000              0.114401D+00          -0.185572D-01     
 
520
      6.1660000              0.259514D+00          -0.427375D-01     
 
521
      2.5610000              0.385095D+00          -0.647684D-01     
 
522
      1.0600000              0.335373D+00          -0.627818D-01     
 
523
      0.4176000              0.110641D+00          -0.244912D-01     
 
524
      0.2690000             -0.121315D-01           0.104761D+00     
 
525
Mg    P
 
526
      0.1223000              1.0000000        
 
527
Mg    P
 
528
      0.0547600              1.0000000        
 
529
Mg    P
 
530
      0.0238800              1.0000000        
 
531
Mg    P
 
532
      0.0070600              1.0000000        
 
533
Mg    D
 
534
      0.1060000              1.0000000        
 
535
Mg    D
 
536
      0.1944000              1.0000000        
 
537
Mg    D
 
538
      0.3570000              1.0000000        
 
539
Mg    D
 
540
      0.0382000              1.0000000        
 
541
Mg    F
 
542
      0.1810000              1.0000000        
 
543
Mg    F
 
544
      0.3590000              1.0000000        
 
545
Mg    G
 
546
      0.3070000              1.0000000        
 
547
end
 
548
basis "Al_may-cc-pV(Q+d)Z" SPHERICAL
 
549
Al    S
 
550
 419600.0000000              0.278219D-04          -0.723754D-05           0.167150D-05     
 
551
  62830.0000000              0.216330D-03          -0.561733D-04           0.129641D-04     
 
552
  14290.0000000              0.113754D-02          -0.296528D-03           0.685101D-04     
 
553
   4038.0000000              0.479635D-02          -0.124913D-02           0.288274D-03     
 
554
   1312.0000000              0.172389D-01          -0.455101D-02           0.105276D-02     
 
555
    470.5000000              0.538066D-01          -0.144393D-01           0.333878D-02     
 
556
    181.8000000              0.141326D+00          -0.403464D-01           0.939217D-02     
 
557
     74.4600000              0.289268D+00          -0.922618D-01           0.216047D-01     
 
558
     31.9000000              0.384825D+00          -0.164510D+00           0.395873D-01     
 
559
     13.9600000              0.232852D+00          -0.141296D+00           0.349180D-01     
 
560
      5.1800000              0.293330D-01           0.195365D+00          -0.528415D-01     
 
561
      2.2650000             -0.300574D-02           0.572475D+00          -0.191878D+00     
 
562
      0.9664000              0.166673D-02           0.374041D+00          -0.254115D+00     
 
563
Al    S
 
564
      0.2447000              1.0000000        
 
565
Al    S
 
566
      0.1184000              1.0000000        
 
567
Al    S
 
568
      0.0502100              1.0000000        
 
569
Al    S
 
570
      0.0183000              1.0000000        
 
571
Al    P
 
572
    891.3000000              0.491755D-03          -0.888695D-04     
 
573
    211.3000000              0.415843D-02          -0.745823D-03     
 
574
     68.2800000              0.212538D-01          -0.387025D-02     
 
575
     25.7000000              0.764058D-01          -0.139350D-01     
 
576
     10.6300000              0.194277D+00          -0.366860D-01     
 
577
      4.6020000              0.334428D+00          -0.627797D-01     
 
578
      2.0150000              0.375026D+00          -0.789602D-01     
 
579
      0.8706000              0.204041D+00          -0.288589D-01     
 
580
Al    P
 
581
      0.2972000              1.0000000        
 
582
Al    P
 
583
      0.1100000              1.0000000        
 
584
Al    P
 
585
      0.0398900              1.0000000        
 
586
Al    P
 
587
      0.0121000              1.0000000        
 
588
Al    D
 
589
      1.9700000              1.0000000        
 
590
Al    D
 
591
      0.4370000              1.0000000        
 
592
Al    D
 
593
      0.1950000              1.0000000        
 
594
Al    D
 
595
      0.0800000              1.0000000        
 
596
Al    D
 
597
      0.0274000              1.0000000        
 
598
Al    F
 
599
      0.1540000              1.0000000        
 
600
Al    F
 
601
      0.4010000              1.0000000        
 
602
Al    G
 
603
      0.3570000              1.0000000        
 
604
end
 
605
basis "Si_may-cc-pV(Q+d)Z" SPHERICAL
 
606
Si    S
 
607
 513000.0000000              0.260920D-04          -0.694880D-05           0.178068D-05     
 
608
  76820.0000000              0.202905D-03          -0.539641D-04           0.138148D-04     
 
609
  17470.0000000              0.106715D-02          -0.284716D-03           0.730005D-04     
 
610
   4935.0000000              0.450597D-02          -0.120203D-02           0.307666D-03     
 
611
   1602.0000000              0.162359D-01          -0.438397D-02           0.112563D-02     
 
612
    574.1000000              0.508913D-01          -0.139776D-01           0.358435D-02     
 
613
    221.5000000              0.135155D+00          -0.393516D-01           0.101728D-01     
 
614
     90.5400000              0.281292D+00          -0.914283D-01           0.237520D-01     
 
615
     38.7400000              0.385336D+00          -0.165609D+00           0.443483D-01     
 
616
     16.9500000              0.245651D+00          -0.152505D+00           0.419041D-01     
 
617
      6.4520000              0.343145D-01           0.168524D+00          -0.502504D-01     
 
618
      2.8740000             -0.334884D-02           0.569284D+00          -0.216578D+00     
 
619
      1.2500000              0.187625D-02           0.398056D+00          -0.286448D+00     
 
620
Si    S
 
621
      0.3599000              1.0000000        
 
622
Si    S
 
623
      0.1699000              1.0000000        
 
624
Si    S
 
625
      0.0706600              1.0000000        
 
626
Si    S
 
627
      0.0275000              1.0000000        
 
628
Si    P
 
629
   1122.0000000              0.448143D-03          -0.964883D-04     
 
630
    266.0000000              0.381639D-02          -0.811971D-03     
 
631
     85.9200000              0.198105D-01          -0.430087D-02     
 
632
     32.3300000              0.727017D-01          -0.157502D-01     
 
633
     13.3700000              0.189839D+00          -0.429541D-01     
 
634
      5.8000000              0.335672D+00          -0.752574D-01     
 
635
      2.5590000              0.379365D+00          -0.971446D-01     
 
636
      1.1240000              0.201193D+00          -0.227507D-01     
 
637
Si    P
 
638
      0.3988000              1.0000000        
 
639
Si    P
 
640
      0.1533000              1.0000000        
 
641
Si    P
 
642
      0.0572800              1.0000000        
 
643
Si    P
 
644
      0.0200000              1.0000000        
 
645
Si    D
 
646
      2.6450000              1.0000000        
 
647
Si    D
 
648
      0.6080000              1.0000000        
 
649
Si    D
 
650
      0.2720000              1.0000000        
 
651
Si    D
 
652
      0.1130000              1.0000000        
 
653
Si    D
 
654
      0.0414000              1.0000000        
 
655
Si    F
 
656
      0.2120000              1.0000000        
 
657
Si    F
 
658
      0.5410000              1.0000000        
 
659
Si    G
 
660
      0.4610000              1.0000000        
 
661
end
 
662
basis "P_may-cc-pV(Q+d)Z" SPHERICAL
 
663
P    S
 
664
 615200.0000000              0.247450D-04          -0.672205D-05           0.184740D-05     
 
665
  92120.0000000              0.192465D-03          -0.522311D-04           0.143380D-04     
 
666
  20950.0000000              0.101202D-02          -0.275361D-03           0.757228D-04     
 
667
   5920.0000000              0.427261D-02          -0.116307D-02           0.319205D-03     
 
668
   1922.0000000              0.154161D-01          -0.424281D-02           0.116851D-02     
 
669
    688.0000000              0.485976D-01          -0.136114D-01           0.374267D-02     
 
670
    265.0000000              0.130060D+00          -0.385114D-01           0.106817D-01     
 
671
    108.2000000              0.274514D+00          -0.906643D-01           0.252657D-01     
 
672
     46.2200000              0.385402D+00          -0.166584D+00           0.479283D-01     
 
673
     20.2300000              0.255934D+00          -0.161447D+00           0.477096D-01     
 
674
      7.8590000              0.391237D-01           0.146781D+00          -0.466525D-01     
 
675
      3.5470000             -0.368010D-02           0.566682D+00          -0.234968D+00     
 
676
      1.5640000              0.208211D-02           0.416433D+00          -0.311337D+00     
 
677
P    S
 
678
      0.4888000              1.0000000        
 
679
P    S
 
680
      0.2266000              1.0000000        
 
681
P    S
 
682
      0.0933100              1.0000000        
 
683
P    S
 
684
      0.0354000              1.0000000        
 
685
P    P
 
686
   1367.0000000              0.421015D-03          -0.100827D-03     
 
687
    324.0000000              0.360985D-02          -0.854499D-03     
 
688
    104.6000000              0.189217D-01          -0.457116D-02     
 
689
     39.3700000              0.705560D-01          -0.170327D-01     
 
690
     16.2600000              0.188157D+00          -0.475204D-01     
 
691
      7.0560000              0.338709D+00          -0.852786D-01     
 
692
      3.1300000              0.381943D+00          -0.109676D+00     
 
693
      1.3940000              0.195261D+00          -0.161181D-01     
 
694
P    P
 
695
      0.5179000              1.0000000        
 
696
P    P
 
697
      0.2032000              1.0000000        
 
698
P    P
 
699
      0.0769800              1.0000000        
 
700
P    P
 
701
      0.0272000              1.0000000        
 
702
P    D
 
703
      3.3430000              1.0000000        
 
704
P    D
 
705
      0.8070000              1.0000000        
 
706
P    D
 
707
      0.3650000              1.0000000        
 
708
P    D
 
709
      0.1540000              1.0000000        
 
710
P    D
 
711
      0.0570000              1.0000000        
 
712
P    F
 
713
      0.2800000              1.0000000        
 
714
P    F
 
715
      0.7030000              1.0000000        
 
716
P    G
 
717
      0.5970000              1.0000000        
 
718
end
 
719
basis "S_may-cc-pV(Q+d)Z" SPHERICAL
 
720
S    S
 
721
 727800.0000000              0.236025D-04          -0.652179D-05           0.189406D-05     
 
722
 109000.0000000              0.183482D-03          -0.506631D-04           0.146948D-04     
 
723
  24800.0000000              0.964278D-03          -0.266833D-03           0.775460D-04     
 
724
   7014.0000000              0.406537D-02          -0.112601D-02           0.326509D-03     
 
725
   2278.0000000              0.146973D-01          -0.411186D-02           0.119686D-02     
 
726
    814.7000000              0.465081D-01          -0.132454D-01           0.384799D-02     
 
727
    313.4000000              0.125508D+00          -0.377004D-01           0.110539D-01     
 
728
    127.7000000              0.268433D+00          -0.898554D-01           0.264645D-01     
 
729
     54.4800000              0.384809D+00          -0.167098D+00           0.508771D-01     
 
730
     23.8500000              0.265372D+00          -0.169354D+00           0.530030D-01     
 
731
      9.4280000              0.437326D-01           0.127824D+00          -0.425518D-01     
 
732
      4.2900000             -0.378807D-02           0.564862D+00          -0.250853D+00     
 
733
      1.9090000              0.218083D-02           0.431767D+00          -0.333152D+00     
 
734
S    S
 
735
      0.6270000              1.0000000        
 
736
S    S
 
737
      0.2873000              1.0000000        
 
738
S    S
 
739
      0.1172000              1.0000000        
 
740
S    S
 
741
      0.0428000              1.0000000        
 
742
S    P
 
743
   1546.0000000              0.441183D-03          -0.113110D-03     
 
744
    366.4000000              0.377571D-02          -0.958581D-03     
 
745
    118.4000000              0.198360D-01          -0.513471D-02     
 
746
     44.5300000              0.742063D-01          -0.192641D-01     
 
747
     18.3800000              0.197327D+00          -0.535980D-01     
 
748
      7.9650000              0.351851D+00          -0.960333D-01     
 
749
      3.5410000              0.378687D+00          -0.118183D+00     
 
750
      1.5910000              0.170931D+00           0.923194D-02     
 
751
S    P
 
752
      0.6205000              1.0000000        
 
753
S    P
 
754
      0.2420000              1.0000000        
 
755
S    P
 
756
      0.0901400              1.0000000        
 
757
S    P
 
758
      0.0317000              1.0000000        
 
759
S    D
 
760
      4.1590000              1.0000000        
 
761
S    D
 
762
      1.0190000              1.0000000        
 
763
S    D
 
764
      0.4640000              1.0000000        
 
765
S    D
 
766
      0.1940000              1.0000000        
 
767
S    D
 
768
      0.0722000              1.0000000        
 
769
S    F
 
770
      0.3350000              1.0000000        
 
771
S    F
 
772
      0.8690000              1.0000000        
 
773
S    G
 
774
      0.6830000              1.0000000        
 
775
end
 
776
basis "Cl_may-cc-pV(Q+d)Z" SPHERICAL
 
777
Cl    S
 
778
 834900.0000000              0.231688D-04          -0.649649D-05           0.196645D-05     
 
779
 125000.0000000              0.180154D-03          -0.504895D-04           0.152620D-04     
 
780
  28430.0000000              0.947782D-03          -0.266113D-03           0.806086D-04     
 
781
   8033.0000000              0.400139D-02          -0.112499D-02           0.339960D-03     
 
782
   2608.0000000              0.144629D-01          -0.410497D-02           0.124551D-02     
 
783
    933.9000000              0.456586D-01          -0.131987D-01           0.399612D-02     
 
784
    360.0000000              0.123248D+00          -0.375342D-01           0.114751D-01     
 
785
    147.0000000              0.264369D+00          -0.897233D-01           0.275504D-01     
 
786
     62.8800000              0.382989D+00          -0.167671D+00           0.532917D-01     
 
787
     27.6000000              0.270934D+00          -0.174763D+00           0.571246D-01     
 
788
     11.0800000              0.471404D-01           0.114909D+00          -0.395201D-01     
 
789
      5.0750000             -0.371766D-02           0.563618D+00          -0.264343D+00     
 
790
      2.2780000              0.219158D-02           0.441606D+00          -0.349291D+00     
 
791
Cl    S
 
792
      0.7775000              1.0000000        
 
793
Cl    S
 
794
      0.3527000              1.0000000        
 
795
Cl    S
 
796
      0.1431000              1.0000000        
 
797
Cl    S
 
798
      0.0519000              1.0000000        
 
799
Cl    P
 
800
   1703.0000000              0.474039D-03          -0.128266D-03     
 
801
    403.6000000              0.406412D-02          -0.109356D-02     
 
802
    130.3000000              0.213355D-01          -0.583429D-02     
 
803
     49.0500000              0.794611D-01          -0.219258D-01     
 
804
     20.2600000              0.208927D+00          -0.601385D-01     
 
805
      8.7870000              0.364945D+00          -0.106929D+00     
 
806
      3.9190000              0.371725D+00          -0.122454D+00     
 
807
      1.7650000              0.146292D+00           0.383619D-01     
 
808
Cl    P
 
809
      0.7207000              1.0000000        
 
810
Cl    P
 
811
      0.2839000              1.0000000        
 
812
Cl    P
 
813
      0.1060000              1.0000000        
 
814
Cl    P
 
815
      0.0376000              1.0000000        
 
816
Cl    D
 
817
      5.1910000              1.0000000        
 
818
Cl    D
 
819
      1.2760000              1.0000000        
 
820
Cl    D
 
821
      0.5830000              1.0000000        
 
822
Cl    D
 
823
      0.2430000              1.0000000        
 
824
Cl    D
 
825
      0.0912000              1.0000000        
 
826
Cl    F
 
827
      0.4230000              1.0000000        
 
828
Cl    F
 
829
      1.0890000              1.0000000        
 
830
Cl    G
 
831
      0.8270000              1.0000000        
 
832
end
 
833
basis "Ar_may-cc-pV(Q+d)Z" SPHERICAL
 
834
Ar    S
 
835
 950600.0000000              0.227545D-04          -0.646201D-05           0.202056D-05     
 
836
 142300.0000000              0.176945D-03          -0.502346D-04           0.156851D-04     
 
837
  32360.0000000              0.931282D-03          -0.264804D-03           0.828617D-04     
 
838
   9145.0000000              0.392860D-02          -0.111895D-02           0.349264D-03     
 
839
   2970.0000000              0.142064D-01          -0.408276D-02           0.127976D-02     
 
840
   1064.0000000              0.448114D-01          -0.131216D-01           0.410365D-02     
 
841
    410.8000000              0.121001D+00          -0.372855D-01           0.117789D-01     
 
842
    168.0000000              0.260579D+00          -0.894709D-01           0.283868D-01     
 
843
     71.9900000              0.381364D+00          -0.168054D+00           0.552406D-01     
 
844
     31.6700000              0.276058D+00          -0.179594D+00           0.607492D-01     
 
845
     12.8900000              0.505179D-01           0.102953D+00          -0.362012D-01     
 
846
      5.9290000             -0.359866D-02           0.562630D+00          -0.275398D+00     
 
847
      2.6780000              0.218798D-02           0.450355D+00          -0.362845D+00     
 
848
Ar    S
 
849
      0.9416000              1.0000000        
 
850
Ar    S
 
851
      0.4239000              1.0000000        
 
852
Ar    S
 
853
      0.1714000              1.0000000        
 
854
Ar    S
 
855
      0.0610000              1.0000000        
 
856
Ar    P
 
857
   1890.0000000              0.495752D-03          -0.138863D-03     
 
858
    447.8000000              0.425172D-02          -0.118870D-02     
 
859
    144.6000000              0.223277D-01          -0.632553D-02     
 
860
     54.4600000              0.830878D-01          -0.238813D-01     
 
861
     22.5100000              0.217110D+00          -0.649238D-01     
 
862
      9.7740000              0.374507D+00          -0.115444D+00     
 
863
      4.3680000              0.366445D+00          -0.123651D+00     
 
864
      1.9590000              0.129245D+00           0.649055D-01     
 
865
Ar    P
 
866
      0.8260000              1.0000000        
 
867
Ar    P
 
868
      0.3297000              1.0000000        
 
869
Ar    P
 
870
      0.1242000              1.0000000        
 
871
Ar    P
 
872
      0.0435000              1.0000000        
 
873
Ar    D
 
874
      6.3150000              1.0000000        
 
875
Ar    D
 
876
      1.5620000              1.0000000        
 
877
Ar    D
 
878
      0.7150000              1.0000000        
 
879
Ar    D
 
880
      0.2970000              1.0000000        
 
881
Ar    D
 
882
      0.1080000              1.0000000        
 
883
Ar    F
 
884
      0.5430000              1.0000000        
 
885
Ar    F
 
886
      1.3250000              1.0000000        
 
887
Ar    G
 
888
      1.0070000              1.0000000        
 
889
end