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  • Committer: Package Import Robot
  • Author(s): Michael Banck, Michael Banck, Daniel Leidert
  • Date: 2012-02-09 20:02:41 UTC
  • mfrom: (1.1.1)
  • Revision ID: package-import@ubuntu.com-20120209200241-jgk03qfsphal4ug2
Tags: 6.1-1
http://bugs.debian.org/632611
https://launchpad.net/bugs/791308
* New upstream release.

[ Michael Banck ]
* debian/patches/02_makefile_flags.patch: Updated.
* debian/patches/02_makefile_flags.patch: Use internal blas and lapack code.
* debian/patches/02_makefile_flags.patch: Define GCC4 for LINUX and LINUX64
  (Closes: #632611 and LP: #791308).
* debian/control (Build-Depends): Added openssh-client.
* debian/rules (USE_SCALAPACK, SCALAPACK): Removed variables (Closes:
  #654658).
* debian/rules (LIBDIR, USE_MPIF4, ARMCI_NETWORK): New variables.
* debian/TODO: New file.
* debian/control (Build-Depends): Removed libblas-dev, liblapack-dev and
  libscalapack-mpi-dev.
* debian/patches/04_show_testsuite_diff_output.patch: New patch, shows the
  diff output for failed tests.
* debian/patches/series: Adjusted.
* debian/testsuite: Optionally run all tests if "all" is passed as option.
* debian/rules: Run debian/testsuite with "all" if DEB_BUILD_OPTIONS
  contains "checkall".

[ Daniel Leidert ]
* debian/control: Used wrap-and-sort. Added Vcs-Svn and Vcs-Browser fields.
  (Priority): Moved to extra according to policy section 2.5.
  (Standards-Version): Bumped to 3.9.2.
  (Description): Fixed a typo.
* debian/watch: Added.
* debian/patches/03_hurd-i386_define_path_max.patch: Added.
  - Define MAX_PATH if not defines to fix FTBFS on hurd.
* debian/patches/series: Adjusted.

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Lines of Context:
src/basis/libraries/maug-cc-pvtz
 
1
#  maug-cc-pVTZ  EMSL  Basis Set Exchange Library  4/15/11 10:03 AM
 
2
# Elements                             References
 
3
# --------                             ----------
 
4
# H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar: E. Papajak, H. R. Leverentz, J. Zheng, and D. G. Truhlar, J. Chem. Theory Comput. 5, 1197-1202 (2009).
 
5
# H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar: E. Papajak, D. G. Truhlar, J. Chem. Theory Comput. 6, 597 (2010).
 
6
# H, Li-Ne: T.H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989).
 
7
# He: D.E. Woon and T.H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994).
 
8
# B - F: R.A. Kendall, T.H. Dunning, Jr. and R.J. Harrison, J. Chem. Phys. 96, 6796 (1992).
 
9
# Na - Mg: D.E. Woon and T.H. Dunning, Jr., to be published .
 
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_maug-cc-pVTZ" SPHERICAL
 
17
H    S
 
18
     33.8700000              0.0060680        
 
19
      5.0950000              0.0453080        
 
20
      1.1590000              0.2028220        
 
21
H    S
 
22
      0.3258000              1.0000000        
 
23
H    S
 
24
      0.1027000              1.0000000        
 
25
H    P
 
26
      1.4070000              1.0000000        
 
27
H    P
 
28
      0.3880000              1.0000000        
 
29
H    D
 
30
      1.0570000              1.0000000        
 
31
end
 
32
basis "He_maug-cc-pVTZ" SPHERICAL
 
33
He    S
 
34
    234.0000000              0.0025870        
 
35
     35.1600000              0.0195330        
 
36
      7.9890000              0.0909980        
 
37
      2.2120000              0.2720500        
 
38
He    S
 
39
      0.6669000              1.0000000        
 
40
He    S
 
41
      0.2089000              1.0000000        
 
42
He    P
 
43
      3.0440000              1.0000000        
 
44
He    P
 
45
      0.7580000              1.0000000        
 
46
He    D
 
47
      1.9650000              1.0000000        
 
48
end
 
49
basis "Li_maug-cc-pVTZ" SPHERICAL
 
50
Li    S
 
51
   5988.0000000              0.0001330             -0.0000210        
 
52
    898.9000000              0.0010250             -0.0001610        
 
53
    205.9000000              0.0052720             -0.0008200        
 
54
     59.2400000              0.0209290             -0.0033260        
 
55
     19.8700000              0.0663400             -0.0105190        
 
56
      7.4060000              0.1657750             -0.0280970        
 
57
      2.9300000              0.3150380             -0.0559360        
 
58
      1.1890000              0.3935230             -0.0992370        
 
59
      0.4798000              0.1908700             -0.1121890        
 
60
Li    S
 
61
      0.0750900              1.0000000        
 
62
Li    S
 
63
      0.0283200              1.0000000        
 
64
Li    S
 
65
      0.0076000              1.0000000        
 
66
Li    P
 
67
      3.2660000              0.0086300        
 
68
      0.6511000              0.0475380        
 
69
      0.1696000              0.2097720        
 
70
Li    P
 
71
      0.0557800              1.0000000        
 
72
Li    P
 
73
      0.0205000              1.0000000        
 
74
Li    P
 
75
      0.0091000              1.0000000        
 
76
Li    D
 
77
      0.1874000              1.0000000        
 
78
Li    D
 
79
      0.0801000              1.0000000        
 
80
Li    F
 
81
      0.1829000              1.0000000        
 
82
end
 
83
basis "Be_maug-cc-pVTZ" SPHERICAL
 
84
Be    S
 
85
   6863.0000000              0.0002360             -0.0000430        
 
86
   1030.0000000              0.0018260             -0.0003330        
 
87
    234.7000000              0.0094520             -0.0017360        
 
88
     66.5600000              0.0379570             -0.0070120        
 
89
     21.6900000              0.1199650             -0.0231260        
 
90
      7.7340000              0.2821620             -0.0581380        
 
91
      2.9160000              0.4274040             -0.1145560        
 
92
      1.1300000              0.2662780             -0.1359080        
 
93
      0.1101000             -0.0072750              0.5774410        
 
94
Be    S
 
95
      0.2577000              1.0000000        
 
96
Be    S
 
97
      0.0440900              1.0000000        
 
98
Be    S
 
99
      0.0150300              1.0000000        
 
100
Be    P
 
101
      7.4360000              0.0107360        
 
102
      1.5770000              0.0628540        
 
103
      0.4352000              0.2481800        
 
104
Be    P
 
105
      0.1438000              1.0000000        
 
106
Be    P
 
107
      0.0499400              1.0000000        
 
108
Be    P
 
109
      0.0070600              1.0000000        
 
110
Be    D
 
111
      0.3480000              1.0000000        
 
112
Be    D
 
113
      0.1803000              1.0000000        
 
114
Be    F
 
115
      0.3250000              1.0000000        
 
116
end
 
117
basis "B_maug-cc-pVTZ" SPHERICAL
 
118
B    S
 
119
   5473.0000000              0.0005550             -0.0001120        
 
120
    820.9000000              0.0042910             -0.0008680        
 
121
    186.8000000              0.0219490             -0.0044840        
 
122
     52.8300000              0.0844410             -0.0176830        
 
123
     17.0800000              0.2385570             -0.0536390        
 
124
      5.9990000              0.4350720             -0.1190050        
 
125
      2.2080000              0.3419550             -0.1658240        
 
126
      0.2415000             -0.0095450              0.5959810        
 
127
B    S
 
128
      0.5879000              1.0000000        
 
129
B    S
 
130
      0.0861000              1.0000000        
 
131
B    S
 
132
      0.0291400              1.0000000        
 
133
B    P
 
134
     12.0500000              0.0131180        
 
135
      2.6130000              0.0798960        
 
136
      0.7475000              0.2772750        
 
137
B    P
 
138
      0.2385000              1.0000000        
 
139
B    P
 
140
      0.0769800              1.0000000        
 
141
B    P
 
142
      0.0209600              1.0000000        
 
143
B    D
 
144
      0.6610000              1.0000000        
 
145
B    D
 
146
      0.1990000              1.0000000        
 
147
B    F
 
148
      0.4900000              1.0000000        
 
149
end
 
150
basis "C_maug-cc-pVTZ" SPHERICAL
 
151
C    S
 
152
   8236.0000000              0.0005310             -0.0001130        
 
153
   1235.0000000              0.0041080             -0.0008780        
 
154
    280.8000000              0.0210870             -0.0045400        
 
155
     79.2700000              0.0818530             -0.0181330        
 
156
     25.5900000              0.2348170             -0.0557600        
 
157
      8.9970000              0.4344010             -0.1268950        
 
158
      3.3190000              0.3461290             -0.1703520        
 
159
      0.3643000             -0.0089830              0.5986840        
 
160
C    S
 
161
      0.9059000              1.0000000        
 
162
C    S
 
163
      0.1285000              1.0000000        
 
164
C    S
 
165
      0.0440200              1.0000000        
 
166
C    P
 
167
     18.7100000              0.0140310        
 
168
      4.1330000              0.0868660        
 
169
      1.2000000              0.2902160        
 
170
C    P
 
171
      0.3827000              1.0000000        
 
172
C    P
 
173
      0.1209000              1.0000000        
 
174
C    P
 
175
      0.0356900              1.0000000        
 
176
C    D
 
177
      1.0970000              1.0000000        
 
178
C    D
 
179
      0.3180000              1.0000000        
 
180
C    F
 
181
      0.7610000              1.0000000        
 
182
end
 
183
basis "N_maug-cc-pVTZ" SPHERICAL
 
184
N    S
 
185
  11420.0000000              0.0005230             -0.0001150        
 
186
   1712.0000000              0.0040450             -0.0008950        
 
187
    389.3000000              0.0207750             -0.0046240        
 
188
    110.0000000              0.0807270             -0.0185280        
 
189
     35.5700000              0.2330740             -0.0573390        
 
190
     12.5400000              0.4335010             -0.1320760        
 
191
      4.6440000              0.3474720             -0.1725100        
 
192
      0.5118000             -0.0085080              0.5999440        
 
193
N    S
 
194
      1.2930000              1.0000000        
 
195
N    S
 
196
      0.1787000              1.0000000        
 
197
N    S
 
198
      0.0576000              1.0000000        
 
199
N    P
 
200
     26.6300000              0.0146700        
 
201
      5.9480000              0.0917640        
 
202
      1.7420000              0.2986830        
 
203
N    P
 
204
      0.5550000              1.0000000        
 
205
N    P
 
206
      0.1725000              1.0000000        
 
207
N    P
 
208
      0.0491000              1.0000000        
 
209
N    D
 
210
      1.6540000              1.0000000        
 
211
N    D
 
212
      0.4690000              1.0000000        
 
213
N    F
 
214
      1.0930000              1.0000000        
 
215
end
 
216
basis "O_maug-cc-pVTZ" SPHERICAL
 
217
O    S
 
218
  15330.0000000              0.0005080             -0.0001150        
 
219
   2299.0000000              0.0039290             -0.0008950        
 
220
    522.4000000              0.0202430             -0.0046360        
 
221
    147.3000000              0.0791810             -0.0187240        
 
222
     47.5500000              0.2306870             -0.0584630        
 
223
     16.7600000              0.4331180             -0.1364630        
 
224
      6.2070000              0.3502600             -0.1757400        
 
225
      0.6882000             -0.0081540              0.6034180        
 
226
O    S
 
227
      1.7520000              1.0000000        
 
228
O    S
 
229
      0.2384000              1.0000000        
 
230
O    S
 
231
      0.0737600              1.0000000        
 
232
O    P
 
233
     34.4600000              0.0159280        
 
234
      7.7490000              0.0997400        
 
235
      2.2800000              0.3104920        
 
236
O    P
 
237
      0.7156000              1.0000000        
 
238
O    P
 
239
      0.2140000              1.0000000        
 
240
O    P
 
241
      0.0597400              1.0000000        
 
242
O    D
 
243
      2.3140000              1.0000000        
 
244
O    D
 
245
      0.6450000              1.0000000        
 
246
O    F
 
247
      1.4280000              1.0000000        
 
248
end
 
249
basis "F_maug-cc-pVTZ" SPHERICAL
 
250
F    S
 
251
  19500.0000000              0.0005070             -0.0001170        
 
252
   2923.0000000              0.0039230             -0.0009120        
 
253
    664.5000000              0.0202000             -0.0047170        
 
254
    187.5000000              0.0790100             -0.0190860        
 
255
     60.6200000              0.2304390             -0.0596550        
 
256
     21.4200000              0.4328720             -0.1400100        
 
257
      7.9500000              0.3499640             -0.1767820        
 
258
      0.8815000             -0.0078920              0.6050430        
 
259
F    S
 
260
      2.2570000              1.0000000        
 
261
F    S
 
262
      0.3041000              1.0000000        
 
263
F    S
 
264
      0.0915800              1.0000000        
 
265
F    P
 
266
     43.8800000              0.0166650        
 
267
      9.9260000              0.1044720        
 
268
      2.9300000              0.3172600        
 
269
F    P
 
270
      0.9132000              1.0000000        
 
271
F    P
 
272
      0.2672000              1.0000000        
 
273
F    P
 
274
      0.0736100              1.0000000        
 
275
F    D
 
276
      3.1070000              1.0000000        
 
277
F    D
 
278
      0.8550000              1.0000000        
 
279
F    F
 
280
      1.9170000              1.0000000        
 
281
end
 
282
basis "Ne_maug-cc-pVTZ" SPHERICAL
 
283
Ne    S
 
284
  24350.0000000              0.0005020             -0.0001180        
 
285
   3650.0000000              0.0038810             -0.0009150        
 
286
    829.6000000              0.0199970             -0.0047370        
 
287
    234.0000000              0.0784180             -0.0192330        
 
288
     75.6100000              0.2296760             -0.0603690        
 
289
     26.7300000              0.4327220             -0.1425080        
 
290
      9.9270000              0.3506420             -0.1777100        
 
291
      1.1020000             -0.0076450              0.6058360        
 
292
Ne    S
 
293
      2.8360000              1.0000000        
 
294
Ne    S
 
295
      0.3782000              1.0000000        
 
296
Ne    S
 
297
      0.1133000              1.0000000        
 
298
Ne    P
 
299
     54.7000000              0.0171510        
 
300
     12.4300000              0.1076560        
 
301
      3.6790000              0.3216810        
 
302
Ne    P
 
303
      1.1430000              1.0000000        
 
304
Ne    P
 
305
      0.3300000              1.0000000        
 
306
Ne    P
 
307
      0.0917500              1.0000000        
 
308
Ne    D
 
309
      4.0140000              1.0000000        
 
310
Ne    D
 
311
      1.0960000              1.0000000        
 
312
Ne    F
 
313
      2.5440000              1.0000000        
 
314
end
 
315
basis "Na_maug-cc-pVTZ" SPHERICAL
 
316
Na    S
 
317
 423000.0000000              0.180618D-04          -0.440653D-05           0.663019D-06     
 
318
  63340.0000000              0.140430D-03          -0.343443D-04           0.515769D-05     
 
319
  14410.0000000              0.738438D-03          -0.180114D-03           0.271250D-04     
 
320
   4077.0000000              0.311182D-02          -0.763900D-03           0.114635D-03     
 
321
   1328.0000000              0.112081D-01          -0.275248D-02           0.415118D-03     
 
322
    478.6000000              0.352828D-01          -0.886016D-02           0.132978D-02     
 
323
    186.2000000              0.959897D-01          -0.247939D-01           0.375595D-02     
 
324
     76.9200000              0.213735D+00          -0.605995D-01           0.914025D-02     
 
325
     33.3200000              0.348688D+00          -0.116446D+00           0.179859D-01     
 
326
     15.0000000              0.324566D+00          -0.162437D+00           0.251477D-01     
 
327
      6.8690000              0.112633D+00          -0.438891D-01           0.763522D-02     
 
328
      2.6830000              0.706797D-02           0.337917D+00          -0.614589D-01     
 
329
      1.1090000              0.598010D-03           0.561347D+00          -0.115721D+00     
 
330
      0.0601500             -0.530870D-05           0.406754D-02           0.626406D+00     
 
331
Na    S
 
332
      0.4540000              1.0000000        
 
333
Na    S
 
334
      0.0238200              1.0000000        
 
335
Na    S
 
336
      0.0066500              1.0000000        
 
337
Na    P
 
338
    243.3000000              0.224392D-02          -0.222401D-03     
 
339
     57.3900000              0.173997D-01          -0.174277D-02     
 
340
     18.1000000              0.774125D-01          -0.775456D-02     
 
341
      6.5750000              0.219102D+00          -0.225187D-01     
 
342
      2.5210000              0.378522D+00          -0.384330D-01     
 
343
      0.9607000              0.394902D+00          -0.450177D-01     
 
344
      0.3512000              0.160424D+00          -0.192132D-01     
 
345
      0.0982700              0.233311D-02           0.182697D+00     
 
346
Na    P
 
347
      0.0373400              1.0000000        
 
348
Na    P
 
349
      0.0150000              1.0000000        
 
350
Na    P
 
351
      0.0070000              1.0000000        
 
352
Na    D
 
353
      0.1367000              1.0000000        
 
354
Na    D
 
355
      0.0636000              1.0000000        
 
356
Na    F
 
357
      0.1397000              1.0000000        
 
358
end
 
359
basis "Mg_maug-cc-pVTZ" SPHERICAL
 
360
Mg    S
 
361
 164900.0000000              0.729929D-04          -0.184248D-04           0.355176D-05     
 
362
  24710.0000000              0.566652D-03          -0.143500D-03           0.276420D-04     
 
363
   5628.0000000              0.296269D-02          -0.748710D-03           0.144404D-03     
 
364
   1596.0000000              0.122962D-01          -0.314407D-02           0.605744D-03     
 
365
    521.0000000              0.427324D-01          -0.110481D-01           0.213527D-02     
 
366
    188.0000000              0.123013D+00          -0.336058D-01           0.649934D-02     
 
367
     73.0100000              0.274832D+00          -0.825946D-01           0.161446D-01     
 
368
     29.9000000              0.401818D+00          -0.159314D+00           0.315766D-01     
 
369
     12.5400000              0.264697D+00          -0.152888D+00           0.316374D-01     
 
370
      4.3060000              0.332612D-01           0.190849D+00          -0.439140D-01     
 
371
      1.8260000             -0.441335D-02           0.579964D+00          -0.151093D+00     
 
372
      0.7417000              0.206024D-02           0.372029D+00          -0.217668D+00     
 
373
      0.0761200              0.708195D-03          -0.119344D-01           0.547245D+00     
 
374
Mg    S
 
375
      0.1457000              1.0000000        
 
376
Mg    S
 
377
      0.0331000              1.0000000        
 
378
Mg    S
 
379
      0.0129000              1.0000000        
 
380
Mg    P
 
381
    316.9000000              0.207532D-02          -0.329727D-03     
 
382
     74.8600000              0.162869D-01          -0.258754D-02     
 
383
     23.7200000              0.738697D-01          -0.119120D-01     
 
384
      8.6690000              0.214297D+00          -0.350227D-01     
 
385
      3.3630000              0.382154D+00          -0.639968D-01     
 
386
      1.3100000              0.398178D+00          -0.704436D-01     
 
387
      0.4911000              0.152878D+00          -0.375836D-01     
 
388
      0.2364000             -0.437540D-02           0.177043D+00     
 
389
Mg    P
 
390
      0.0873300              1.0000000        
 
391
Mg    P
 
392
      0.0323700              1.0000000        
 
393
Mg    P
 
394
      0.0074500              1.0000000        
 
395
Mg    D
 
396
      0.1260000              1.0000000        
 
397
Mg    D
 
398
      0.2940000              1.0000000        
 
399
Mg    F
 
400
      0.2520000              1.0000000        
 
401
end
 
402
basis "Al_maug-cc-pVTZ" SPHERICAL
 
403
Al    S
 
404
 205500.0000000              0.678836D-04          -0.176377D-04           0.407315D-05     
 
405
  30780.0000000              0.527149D-03          -0.137195D-03           0.316566D-04     
 
406
   7006.0000000              0.276203D-02          -0.718910D-03           0.166116D-03     
 
407
   1985.0000000              0.114728D-01          -0.301146D-02           0.694992D-03     
 
408
    649.1000000              0.398188D-01          -0.106014D-01           0.245511D-02     
 
409
    235.0000000              0.115040D+00          -0.321345D-01           0.744598D-02     
 
410
     91.6200000              0.260887D+00          -0.803156D-01           0.188253D-01     
 
411
     37.6700000              0.396386D+00          -0.156794D+00           0.372772D-01     
 
412
     15.9100000              0.284597D+00          -0.168376D+00           0.419496D-01     
 
413
      5.8500000              0.444583D-01           0.126879D+00          -0.354375D-01     
 
414
      2.5420000             -0.489838D-02           0.561494D+00          -0.175132D+00     
 
415
      1.0570000              0.261253D-02           0.436613D+00          -0.276203D+00     
 
416
      0.1455000              0.722068D-03          -0.114563D-01           0.652809D+00     
 
417
Al    S
 
418
      0.2931000              1.0000000        
 
419
Al    S
 
420
      0.0565000              1.0000000        
 
421
Al    S
 
422
      0.0221000              1.0000000        
 
423
Al    P
 
424
    444.4000000              0.162786D-02          -0.286341D-03     
 
425
    105.1000000              0.130687D-01          -0.242308D-02     
 
426
     33.4700000              0.612341D-01          -0.108658D-01     
 
427
     12.3300000              0.187870D+00          -0.364307D-01     
 
428
      4.8690000              0.360452D+00          -0.641074D-01     
 
429
      1.9610000              0.408454D+00          -0.972239D-01     
 
430
      0.1888000              0.976514D-02           0.503448D+00     
 
431
Al    P
 
432
      0.7834000              1.0000000        
 
433
Al    P
 
434
      0.0555700              1.0000000        
 
435
Al    P
 
436
      0.0146000              1.0000000        
 
437
Al    D
 
438
      0.1090000              1.0000000        
 
439
Al    D
 
440
      0.3330000              1.0000000        
 
441
Al    F
 
442
      0.2440000              1.0000000        
 
443
end
 
444
basis "Si_maug-cc-pVTZ" SPHERICAL
 
445
Si    S
 
446
 254900.0000000              0.625101D-04          -0.166370D-04           0.426257D-05     
 
447
  38190.0000000              0.485553D-03          -0.129310D-03           0.331062D-04     
 
448
   8690.0000000              0.254516D-02          -0.678828D-03           0.174015D-03     
 
449
   2462.0000000              0.105866D-01          -0.284117D-02           0.727574D-03     
 
450
    804.8000000              0.368787D-01          -0.100551D-01           0.258333D-02     
 
451
    291.3000000              0.107479D+00          -0.305774D-01           0.786354D-02     
 
452
    113.6000000              0.247936D+00          -0.777256D-01           0.202155D-01     
 
453
     46.7500000              0.390927D+00          -0.154236D+00           0.407320D-01     
 
454
     19.8200000              0.302026D+00          -0.180368D+00           0.499358D-01     
 
455
      7.7080000              0.559236D-01           0.798218D-01          -0.249396D-01     
 
456
      3.3400000             -0.402406D-02           0.547441D+00          -0.190350D+00     
 
457
      1.4020000              0.258030D-02           0.480119D+00          -0.318350D+00     
 
458
      0.2070000              0.607930D-03          -0.106996D-01           0.681180D+00     
 
459
Si    S
 
460
      0.4387000              1.0000000        
 
461
Si    S
 
462
      0.0794400              1.0000000        
 
463
Si    S
 
464
      0.0330000              1.0000000        
 
465
Si    P
 
466
    481.5000000              0.192045D-02          -0.405220D-03     
 
467
    113.9000000              0.153552D-01          -0.335896D-02     
 
468
     36.2300000              0.713991D-01          -0.152860D-01     
 
469
     13.3400000              0.213052D+00          -0.489218D-01     
 
470
      5.2520000              0.390354D+00          -0.855008D-01     
 
471
      2.1200000              0.393721D+00          -0.112137D+00     
 
472
      0.2528000              0.395630D-02           0.551919D+00     
 
473
Si    P
 
474
      0.8561000              1.0000000        
 
475
Si    P
 
476
      0.0788900              1.0000000        
 
477
Si    P
 
478
      0.0237000              1.0000000        
 
479
Si    D
 
480
      0.1590000              1.0000000        
 
481
Si    D
 
482
      0.4810000              1.0000000        
 
483
Si    F
 
484
      0.3360000              1.0000000        
 
485
end
 
486
basis "P_maug-cc-pVTZ" SPHERICAL
 
487
P    S
 
488
 312400.0000000              0.576960D-04          -0.156709D-04           0.430631D-05     
 
489
  46800.0000000              0.448296D-03          -0.121724D-03           0.334194D-04     
 
490
  10650.0000000              0.234939D-02          -0.639672D-03           0.175885D-03     
 
491
   3018.0000000              0.978265D-02          -0.267426D-02           0.734340D-03     
 
492
    986.8000000              0.341467D-01          -0.949831D-02           0.261775D-02     
 
493
    357.4000000              0.100204D+00          -0.289349D-01           0.797852D-02     
 
494
    139.6000000              0.234372D+00          -0.745121D-01           0.207940D-01     
 
495
     57.6300000              0.382434D+00          -0.149938D+00           0.424446D-01     
 
496
     24.6000000              0.318088D+00          -0.189467D+00           0.563436D-01     
 
497
     10.1200000              0.707788D-01           0.363270D-01          -0.127358D-01     
 
498
      4.2830000             -0.181799D-02           0.528816D+00          -0.196495D+00     
 
499
      1.8050000              0.216180D-02           0.519115D+00          -0.353555D+00     
 
500
      0.2782000              0.432297D-03          -0.925695D-02           0.700912D+00     
 
501
P    S
 
502
      0.6158000              1.0000000        
 
503
P    S
 
504
      0.1055000              1.0000000        
 
505
P    S
 
506
      0.0409000              1.0000000        
 
507
P    P
 
508
    504.9000000              0.233728D-02          -0.555236D-03     
 
509
    119.4000000              0.185410D-01          -0.445913D-02     
 
510
     37.9600000              0.849693D-01          -0.206350D-01     
 
511
     13.9500000              0.244615D+00          -0.617694D-01     
 
512
      5.4570000              0.422766D+00          -0.108924D+00     
 
513
      2.1770000              0.368439D+00          -0.105599D+00     
 
514
      0.2877000             -0.379005D-02           0.576981D+00     
 
515
P    P
 
516
      0.8010000              1.0000000        
 
517
P    P
 
518
      0.0971400              1.0000000        
 
519
P    P
 
520
      0.0307000              1.0000000        
 
521
P    D
 
522
      0.2160000              1.0000000        
 
523
P    D
 
524
      0.6520000              1.0000000        
 
525
P    F
 
526
      0.4520000              1.0000000        
 
527
end
 
528
basis "S_maug-cc-pVTZ" SPHERICAL
 
529
S    S
 
530
 374100.0000000              0.542140D-04          -0.149837D-04           0.435066D-05     
 
531
  56050.0000000              0.420855D-03          -0.116198D-03           0.337140D-04     
 
532
  12760.0000000              0.220698D-02          -0.611583D-03           0.177674D-03     
 
533
   3615.0000000              0.919258D-02          -0.255370D-02           0.741116D-03     
 
534
   1183.0000000              0.321123D-01          -0.908708D-02           0.264591D-02     
 
535
    428.8000000              0.946683D-01          -0.277045D-01           0.807487D-02     
 
536
    167.8000000              0.223630D+00          -0.720020D-01           0.212276D-01     
 
537
     69.4700000              0.374393D+00          -0.146439D+00           0.438323D-01     
 
538
     29.8400000              0.329108D+00          -0.195150D+00           0.612716D-01     
 
539
     12.7200000              0.847038D-01           0.819193D-02          -0.361510D-02     
 
540
      5.2440000              0.440851D-03           0.516601D+00          -0.204510D+00     
 
541
      2.2190000              0.164827D-02           0.542178D+00          -0.381871D+00     
 
542
      0.3490000              0.301306D-03          -0.918072D-02           0.714147D+00     
 
543
S    S
 
544
      0.7767000              1.0000000        
 
545
S    S
 
546
      0.1322000              1.0000000        
 
547
S    S
 
548
      0.0497000              1.0000000        
 
549
S    P
 
550
    574.4000000              0.242264D-02          -0.620102D-03     
 
551
    135.8000000              0.192796D-01          -0.493882D-02     
 
552
     43.1900000              0.885401D-01          -0.232647D-01     
 
553
     15.8700000              0.254654D+00          -0.685195D-01     
 
554
      6.2080000              0.433984D+00          -0.123896D+00     
 
555
      2.4830000              0.354953D+00          -0.969499D-01     
 
556
      0.3229000             -0.502977D-02           0.569394D+00     
 
557
S    P
 
558
      0.8688000              1.0000000        
 
559
S    P
 
560
      0.1098000              1.0000000        
 
561
S    P
 
562
      0.0351000              1.0000000        
 
563
S    D
 
564
      0.2690000              1.0000000        
 
565
S    D
 
566
      0.8190000              1.0000000        
 
567
S    F
 
568
      0.5570000              1.0000000        
 
569
end
 
570
basis "Cl_maug-cc-pVTZ" SPHERICAL
 
571
Cl    S
 
572
 456100.0000000              0.492970D-04          -0.138304D-04           0.418546D-05     
 
573
  68330.0000000              0.383029D-03          -0.107279D-03           0.324395D-04     
 
574
  15550.0000000              0.200854D-02          -0.565083D-03           0.171105D-03     
 
575
   4405.0000000              0.838558D-02          -0.236135D-02           0.714176D-03     
 
576
   1439.0000000              0.294703D-01          -0.845886D-02           0.256705D-02     
 
577
    520.4000000              0.878325D-01          -0.259638D-01           0.788552D-02     
 
578
    203.1000000              0.211473D+00          -0.686362D-01           0.210867D-01     
 
579
     83.9600000              0.365364D+00          -0.141874D+00           0.442264D-01     
 
580
     36.2000000              0.340884D+00          -0.199319D+00           0.651670D-01     
 
581
     15.8300000              0.102133D+00          -0.195662D-01           0.603012D-02     
 
582
      6.3340000              0.311675D-02           0.499741D+00          -0.206495D+00     
 
583
      2.6940000              0.105751D-02           0.563736D+00          -0.405871D+00     
 
584
      0.4313000              0.156136D-03          -0.835091D-02           0.725661D+00     
 
585
Cl    S
 
586
      0.9768000              1.0000000        
 
587
Cl    S
 
588
      0.1625000              1.0000000        
 
589
Cl    S
 
590
      0.0591000              1.0000000        
 
591
Cl    P
 
592
    663.3000000              0.240448D-02          -0.652145D-03     
 
593
    156.8000000              0.192148D-01          -0.519445D-02     
 
594
     49.9800000              0.885097D-01          -0.246938D-01     
 
595
     18.4200000              0.256020D+00          -0.728167D-01     
 
596
      7.2400000              0.436927D+00          -0.134030D+00     
 
597
      2.9220000              0.350334D+00          -0.947742D-01     
 
598
      0.3818000             -0.458423D-02           0.564667D+00     
 
599
Cl    P
 
600
      1.0220000              1.0000000        
 
601
Cl    P
 
602
      0.1301000              1.0000000        
 
603
Cl    P
 
604
      0.0419000              1.0000000        
 
605
Cl    D
 
606
      1.0460000              1.0000000        
 
607
Cl    D
 
608
      0.3440000              1.0000000        
 
609
Cl    F
 
610
      0.7060000              1.0000000        
 
611
end
 
612
basis "Ar_maug-cc-pVTZ" SPHERICAL
 
613
Ar    S
 
614
 545000.0000000              0.455828D-04          -0.129551D-04           0.404990D-05     
 
615
  81640.0000000              0.354108D-03          -0.100428D-03           0.313691D-04     
 
616
  18580.0000000              0.185797D-02          -0.529583D-03           0.165646D-03     
 
617
   5261.0000000              0.776851D-02          -0.221396D-02           0.691662D-03     
 
618
   1717.0000000              0.274232D-01          -0.796845D-02           0.249790D-02     
 
619
    619.9000000              0.823836D-01          -0.245803D-01           0.771074D-02     
 
620
    241.6000000              0.201230D+00          -0.657798D-01           0.208714D-01     
 
621
     99.7900000              0.356781D+00          -0.137942D+00           0.443965D-01     
 
622
     43.1500000              0.349563D+00          -0.201630D+00           0.680224D-01     
 
623
     19.1400000              0.118266D+00          -0.412834D-01           0.141350D-01     
 
624
      7.4880000              0.560190D-02           0.484680D+00          -0.207489D+00     
 
625
      3.2050000              0.483473D-03           0.579224D+00          -0.425045D+00     
 
626
      0.5204000              0.292025D-04          -0.727553D-02           0.733627D+00     
 
627
Ar    S
 
628
      1.1960000              1.0000000        
 
629
Ar    S
 
630
      0.1954000              1.0000000        
 
631
Ar    S
 
632
      0.0685000              1.0000000        
 
633
Ar    P
 
634
    761.8000000              0.236976D-02          -0.667211D-03     
 
635
    180.2000000              0.190199D-01          -0.532717D-02     
 
636
     57.5000000              0.880807D-01          -0.255494D-01     
 
637
     21.2400000              0.256377D+00          -0.757197D-01     
 
638
      8.3880000              0.438711D+00          -0.141133D+00     
 
639
      3.4160000              0.347569D+00          -0.932768D-01     
 
640
      0.4523000             -0.523882D-02           0.562450D+00     
 
641
Ar    P
 
642
      1.2060000              1.0000000        
 
643
Ar    P
 
644
      0.1545000              1.0000000        
 
645
Ar    P
 
646
      0.0487000              1.0000000        
 
647
Ar    D
 
648
      0.4100000              1.0000000        
 
649
Ar    D
 
650
      1.2540000              1.0000000        
 
651
Ar    F
 
652
      0.8900000              1.0000000        
 
653
end