← Back to branch summary

~ubuntu-branches/ubuntu/saucy/nwchem/saucy

« back to all changes in this revision

Viewing changes to src/basis/libraries/maug-cc-pvd+dz

  • 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.

Show diffs side-by-side

added added

removed removed

Lines of Context:
src/basis/libraries/maug-cc-pvd+dz
 
1
#  maug-cc-pV(D+d)Z  EMSL  Basis Set Exchange Library  4/15/11 10:04 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. 2975, 1994 (100).
 
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-pV(D+d)Z" SPHERICAL
 
17
H    S
 
18
     13.0100000              0.0196850        
 
19
      1.9620000              0.1379770        
 
20
      0.4446000              0.4781480        
 
21
H    S
 
22
      0.1220000              1.0000000        
 
23
H    P
 
24
      0.7270000              1.0000000        
 
25
end
 
26
basis "He_maug-cc-pV(D+d)Z" SPHERICAL
 
27
He    S
 
28
     38.3600000              0.0238090        
 
29
      5.7700000              0.1548910        
 
30
      1.2400000              0.4699870        
 
31
He    S
 
32
      0.2976000              1.0000000        
 
33
He    P
 
34
      1.2750000              1.0000000        
 
35
end
 
36
basis "Li_maug-cc-pV(D+d)Z" SPHERICAL
 
37
Li    S
 
38
   1469.0000000              0.0007660             -0.0001200        
 
39
    220.5000000              0.0058920             -0.0009230        
 
40
     50.2600000              0.0296710             -0.0046890        
 
41
     14.2400000              0.1091800             -0.0176820        
 
42
      4.5810000              0.2827890             -0.0489020        
 
43
      1.5800000              0.4531230             -0.0960090        
 
44
      0.5640000              0.2747740             -0.1363800        
 
45
      0.0734500              0.0097510              0.5751020        
 
46
Li    S
 
47
      0.0280500              1.0000000        
 
48
Li    S
 
49
      0.0086400              1.0000000        
 
50
Li    P
 
51
      1.5340000              0.0227840        
 
52
      0.2749000              0.1391070        
 
53
      0.0736200              0.5003750        
 
54
Li    P
 
55
      0.0240300              1.0000000        
 
56
Li    P
 
57
      0.0057900              1.0000000        
 
58
Li    D
 
59
      0.1239000              1.0000000        
 
60
end
 
61
basis "Be_maug-cc-pV(D+d)Z" SPHERICAL
 
62
Be    S
 
63
   2940.0000000              0.0006800             -0.0001230        
 
64
    441.2000000              0.0052360             -0.0009660        
 
65
    100.5000000              0.0266060             -0.0048310        
 
66
     28.4300000              0.0999930             -0.0193140        
 
67
      9.1690000              0.2697020             -0.0532800        
 
68
      3.1960000              0.4514690             -0.1207230        
 
69
      1.1590000              0.2950740             -0.1334350        
 
70
      0.1811000              0.0125870              0.5307670        
 
71
Be    S
 
72
      0.0589000              1.0000000        
 
73
Be    S
 
74
      0.0187700              1.0000000        
 
75
Be    P
 
76
      3.6190000              0.0291110        
 
77
      0.7110000              0.1693650        
 
78
      0.1951000              0.5134580        
 
79
Be    P
 
80
      0.0601800              1.0000000        
 
81
Be    P
 
82
      0.0085000              1.0000000        
 
83
Be    D
 
84
      0.2380000              1.0000000        
 
85
end
 
86
basis "B_maug-cc-pV(D+d)Z" SPHERICAL
 
87
B    S
 
88
   4570.0000000              0.0006960             -0.0001390        
 
89
    685.9000000              0.0053530             -0.0010970        
 
90
    156.5000000              0.0271340             -0.0054440        
 
91
     44.4700000              0.1013800             -0.0219160        
 
92
     14.4800000              0.2720550             -0.0597510        
 
93
      5.1310000              0.4484030             -0.1387320        
 
94
      1.8980000              0.2901230             -0.1314820        
 
95
      0.3329000              0.0143220              0.5395260        
 
96
B    S
 
97
      0.1043000              1.0000000        
 
98
B    S
 
99
      0.0310500              1.0000000        
 
100
B    P
 
101
      6.0010000              0.0354810        
 
102
      1.2410000              0.1980720        
 
103
      0.3364000              0.5052300        
 
104
B    P
 
105
      0.0953800              1.0000000        
 
106
B    P
 
107
      0.0237800              1.0000000        
 
108
B    D
 
109
      0.3430000              1.0000000        
 
110
end
 
111
basis "C_maug-cc-pV(D+d)Z" SPHERICAL
 
112
C    S
 
113
   6665.0000000              0.0006920             -0.0001460        
 
114
   1000.0000000              0.0053290             -0.0011540        
 
115
    228.0000000              0.0270770             -0.0057250        
 
116
     64.7100000              0.1017180             -0.0233120        
 
117
     21.0600000              0.2747400             -0.0639550        
 
118
      7.4950000              0.4485640             -0.1499810        
 
119
      2.7970000              0.2850740             -0.1272620        
 
120
      0.5215000              0.0152040              0.5445290        
 
121
C    S
 
122
      0.1596000              1.0000000        
 
123
C    S
 
124
      0.0469000              1.0000000        
 
125
C    P
 
126
      9.4390000              0.0381090        
 
127
      2.0020000              0.2094800        
 
128
      0.5456000              0.5085570        
 
129
C    P
 
130
      0.1517000              1.0000000        
 
131
C    P
 
132
      0.0404100              1.0000000        
 
133
C    D
 
134
      0.5500000              1.0000000        
 
135
end
 
136
basis "N_maug-cc-pV(D+d)Z" SPHERICAL
 
137
N    S
 
138
   9046.0000000              0.0007000             -0.0001530        
 
139
   1357.0000000              0.0053890             -0.0012080        
 
140
    309.3000000              0.0274060             -0.0059920        
 
141
     87.7300000              0.1032070             -0.0245440        
 
142
     28.5600000              0.2787230             -0.0674590        
 
143
     10.2100000              0.4485400             -0.1580780        
 
144
      3.8380000              0.2782380             -0.1218310        
 
145
      0.7466000              0.0154400              0.5490030        
 
146
N    S
 
147
      0.2248000              1.0000000        
 
148
N    S
 
149
      0.0612400              1.0000000        
 
150
N    P
 
151
     13.5500000              0.0399190        
 
152
      2.9170000              0.2171690        
 
153
      0.7973000              0.5103190        
 
154
N    P
 
155
      0.2185000              1.0000000        
 
156
N    P
 
157
      0.0561100              1.0000000        
 
158
N    D
 
159
      0.8170000              1.0000000        
 
160
end
 
161
basis "O_maug-cc-pV(D+d)Z" SPHERICAL
 
162
O    S
 
163
  11720.0000000              0.0007100             -0.0001600        
 
164
   1759.0000000              0.0054700             -0.0012630        
 
165
    400.8000000              0.0278370             -0.0062670        
 
166
    113.7000000              0.1048000             -0.0257160        
 
167
     37.0300000              0.2830620             -0.0709240        
 
168
     13.2700000              0.4487190             -0.1654110        
 
169
      5.0250000              0.2709520             -0.1169550        
 
170
      1.0130000              0.0154580              0.5573680        
 
171
O    S
 
172
      0.3023000              1.0000000        
 
173
O    S
 
174
      0.0789600              1.0000000        
 
175
O    P
 
176
     17.7000000              0.0430180        
 
177
      3.8540000              0.2289130        
 
178
      1.0460000              0.5087280        
 
179
O    P
 
180
      0.2753000              1.0000000        
 
181
O    P
 
182
      0.0685600              1.0000000        
 
183
O    D
 
184
      1.1850000              1.0000000        
 
185
end
 
186
basis "F_maug-cc-pV(D+d)Z" SPHERICAL
 
187
F    S
 
188
  14710.0000000              0.0007210             -0.0001650        
 
189
   2207.0000000              0.0055530             -0.0013080        
 
190
    502.8000000              0.0282670             -0.0064950        
 
191
    142.6000000              0.1064440             -0.0266910        
 
192
     46.4700000              0.2868140             -0.0736900        
 
193
     16.7000000              0.4486410             -0.1707760        
 
194
      6.3560000              0.2647610             -0.1123270        
 
195
      1.3160000              0.0153330              0.5628140        
 
196
F    S
 
197
      0.3897000              1.0000000        
 
198
F    S
 
199
      0.0986300              1.0000000        
 
200
F    P
 
201
     22.6700000              0.0448780        
 
202
      4.9770000              0.2357180        
 
203
      1.3470000              0.5085210        
 
204
F    P
 
205
      0.3471000              1.0000000        
 
206
F    P
 
207
      0.0850200              1.0000000        
 
208
F    D
 
209
      1.6400000              1.0000000        
 
210
end
 
211
basis "Ne_maug-cc-pV(D+d)Z" SPHERICAL
 
212
Ne    S
 
213
  17880.0000000              0.0007380             -0.0001720        
 
214
   2683.0000000              0.0056770             -0.0013570        
 
215
    611.5000000              0.0288830             -0.0067370        
 
216
    173.5000000              0.1085400             -0.0276630        
 
217
     56.6400000              0.2909070             -0.0762080        
 
218
     20.4200000              0.4483240             -0.1752270        
 
219
      7.8100000              0.2580260             -0.1070380        
 
220
      1.6530000              0.0150630              0.5670500        
 
221
Ne    S
 
222
      0.4869000              1.0000000        
 
223
Ne    S
 
224
      0.1230000              1.0000000        
 
225
Ne    P
 
226
     28.3900000              0.0460870        
 
227
      6.2700000              0.2401810        
 
228
      1.6950000              0.5087440        
 
229
Ne    P
 
230
      0.4317000              1.0000000        
 
231
Ne    P
 
232
      0.1064000              1.0000000        
 
233
Ne    D
 
234
      2.2020000              1.0000000        
 
235
end
 
236
basis "Na_maug-cc-pV(D+d)Z" SPHERICAL
 
237
Na    S
 
238
  31700.0000000              0.458878D-03          -0.112162D-03           0.170160D-04     
 
239
   4755.0000000              0.355070D-02          -0.868512D-03           0.130693D-03     
 
240
   1082.0000000              0.182618D-01          -0.451330D-02           0.687784D-03     
 
241
    306.4000000              0.716650D-01          -0.181436D-01           0.272359D-02     
 
242
     99.5300000              0.212346D+00          -0.580799D-01           0.895529D-02     
 
243
     35.4200000              0.416203D+00          -0.137653D+00           0.207832D-01     
 
244
     13.3000000              0.373020D+00          -0.193908D+00           0.319380D-01     
 
245
      4.3920000              0.625054D-01           0.858009D-01          -0.191368D-01     
 
246
      1.6760000             -0.624532D-02           0.604419D+00          -0.102595D+00     
 
247
      0.5889000              0.243374D-02           0.441719D+00          -0.198945D+00     
 
248
      0.0564000             -0.442381D-03           0.130547D-01           0.655952D+00     
 
249
Na    S
 
250
      0.0230700              1.0000000        
 
251
Na    S
 
252
      0.0072500              1.0000000        
 
253
Na    P
 
254
    138.1000000              0.579641D-02          -0.581531D-03     
 
255
     32.2400000              0.415756D-01          -0.407306D-02     
 
256
      9.9850000              0.162873D+00          -0.167937D-01     
 
257
      3.4840000              0.359401D+00          -0.353268D-01     
 
258
      1.2310000              0.449988D+00          -0.521971D-01     
 
259
      0.4177000              0.227507D+00          -0.168359D-01     
 
260
      0.0651300              0.808247D-02           0.434613D+00     
 
261
Na    P
 
262
      0.0205300              1.0000000        
 
263
Na    P
 
264
      0.0063300              1.0000000        
 
265
Na    D
 
266
      0.0973000              1.0000000        
 
267
end
 
268
basis "Mg_maug-cc-pV(D+d)Z" SPHERICAL
 
269
Mg    S
 
270
  47390.0000000              0.346023D-03          -0.877839D-04           0.169628D-04     
 
271
   7108.0000000              0.268077D-02          -0.674725D-03           0.129865D-03     
 
272
   1618.0000000              0.138367D-01          -0.355603D-02           0.688831D-03     
 
273
    458.4000000              0.551767D-01          -0.142154D-01           0.273533D-02     
 
274
    149.3000000              0.169660D+00          -0.476748D-01           0.931224D-02     
 
275
     53.5900000              0.364703D+00          -0.114892D+00           0.223265D-01     
 
276
     20.7000000              0.406856D+00          -0.200676D+00           0.411195D-01     
 
277
      8.3840000              0.135089D+00          -0.341224D-01           0.545642D-02     
 
278
      2.5420000              0.490884D-02           0.570454D+00          -0.134012D+00     
 
279
      0.8787000              0.286460D-03           0.542309D+00          -0.256176D+00     
 
280
      0.1077000              0.264590D-04           0.218128D-01           0.605856D+00     
 
281
Mg    S
 
282
      0.0399900              1.0000000        
 
283
Mg    S
 
284
      0.0148800              1.0000000        
 
285
Mg    P
 
286
    179.9000000              0.538161D-02          -0.865948D-03     
 
287
     42.1400000              0.392418D-01          -0.615978D-02     
 
288
     13.1300000              0.157445D+00          -0.261519D-01     
 
289
      4.6280000              0.358535D+00          -0.570647D-01     
 
290
      1.6700000              0.457226D+00          -0.873906D-01     
 
291
      0.5857000              0.215918D+00          -0.122990D-01     
 
292
      0.1311000              0.664948D-02           0.502085D+00     
 
293
Mg    P
 
294
      0.0411200              1.0000000        
 
295
Mg    P
 
296
      0.0093500              1.0000000        
 
297
Mg    D
 
298
      0.1870000              1.0000000        
 
299
end
 
300
basis "Al_maug-cc-pV(D+d)Z" SPHERICAL
 
301
Al    S
 
302
  64150.0000000              0.290250D-03          -0.758048D-04           0.175078D-04     
 
303
   9617.0000000              0.225064D-02          -0.581791D-03           0.134208D-03     
 
304
   2189.0000000              0.116459D-01          -0.308113D-02           0.712442D-03     
 
305
    620.5000000              0.467377D-01          -0.123112D-01           0.284330D-02     
 
306
    202.7000000              0.146299D+00          -0.419781D-01           0.976842D-02     
 
307
     73.1500000              0.330283D+00          -0.103371D+00           0.241850D-01     
 
308
     28.5500000              0.415861D+00          -0.196308D+00           0.474993D-01     
 
309
     11.7700000              0.189253D+00          -0.830002D-01           0.203621D-01     
 
310
      3.3000000              0.115889D-01           0.541040D+00          -0.158788D+00     
 
311
      1.1730000             -0.128385D-02           0.578796D+00          -0.311694D+00     
 
312
      0.1752000              0.425883D-03           0.288147D-01           0.620147D+00     
 
313
Al    S
 
314
      0.0647300              1.0000000        
 
315
Al    S
 
316
      0.0231000              1.0000000        
 
317
Al    P
 
318
    258.8000000              0.406847D-02          -0.748053D-03     
 
319
     60.8900000              0.306815D-01          -0.545796D-02     
 
320
     19.1400000              0.129149D+00          -0.245371D-01     
 
321
      6.8810000              0.320831D+00          -0.582138D-01     
 
322
      2.5740000              0.453815D+00          -0.983756D-01     
 
323
      0.9572000              0.275066D+00          -0.260064D-01     
 
324
      0.2099000              0.190807D-01           0.464020D+00     
 
325
Al    P
 
326
      0.0598600              1.0000000        
 
327
Al    P
 
328
      0.0153000              1.0000000        
 
329
Al    D
 
330
      1.1950000              1.0000000        
 
331
Al    D
 
332
      0.1900000              1.0000000        
 
333
end
 
334
basis "Si_maug-cc-pV(D+d)Z" SPHERICAL
 
335
Si    S
 
336
  78860.0000000              0.270443D-03          -0.723177D-04           0.185113D-04     
 
337
  11820.0000000              0.209717D-02          -0.555116D-03           0.142236D-03     
 
338
   2692.0000000              0.108506D-01          -0.293805D-02           0.752185D-03     
 
339
    763.4000000              0.436754D-01          -0.117687D-01           0.302279D-02     
 
340
    249.6000000              0.137653D+00          -0.402907D-01           0.103677D-01     
 
341
     90.2800000              0.316644D+00          -0.100609D+00           0.262563D-01     
 
342
     35.2900000              0.418581D+00          -0.196528D+00           0.523989D-01     
 
343
     14.5100000              0.210212D+00          -0.102382D+00           0.290959D-01     
 
344
      4.0530000              0.144952D-01           0.527190D+00          -0.178003D+00     
 
345
      1.4820000             -0.203590D-02           0.593251D+00          -0.346874D+00     
 
346
      0.2517000              0.624186D-03           0.332652D-01           0.623020D+00     
 
347
Si    S
 
348
      0.0924300              1.0000000        
 
349
Si    S
 
350
      0.0332000              1.0000000        
 
351
Si    P
 
352
    315.9000000              0.392656D-02          -0.858302D-03     
 
353
     74.4200000              0.298811D-01          -0.630328D-02     
 
354
     23.4800000              0.127212D+00          -0.288255D-01     
 
355
      8.4880000              0.320943D+00          -0.694560D-01     
 
356
      3.2170000              0.455429D+00          -0.119493D+00     
 
357
      1.2290000              0.268563D+00          -0.199581D-01     
 
358
      0.2964000              0.188336D-01           0.510268D+00     
 
359
Si    P
 
360
      0.0876800              1.0000000        
 
361
Si    P
 
362
      0.0250000              1.0000000        
 
363
Si    D
 
364
      1.8030000              1.0000000        
 
365
Si    D
 
366
      0.2750000              1.0000000        
 
367
end
 
368
basis "P_maug-cc-pV(D+d)Z" SPHERICAL
 
369
P    S
 
370
  94840.0000000              0.255509D-03          -0.696939D-04           0.191199D-04     
 
371
  14220.0000000              0.198193D-02          -0.535266D-03           0.147223D-03     
 
372
   3236.0000000              0.102760D-01          -0.283709D-02           0.777912D-03     
 
373
    917.1000000              0.414823D-01          -0.113983D-01           0.314546D-02     
 
374
    299.5000000              0.131984D+00          -0.392929D-01           0.108200D-01     
 
375
    108.1000000              0.308662D+00          -0.996364D-01           0.279957D-01     
 
376
     42.1800000              0.420647D+00          -0.197983D+00           0.563978D-01     
 
377
     17.2800000              0.222878D+00          -0.114860D+00           0.358190D-01     
 
378
      4.8580000              0.164035D-01           0.518595D+00          -0.193387D+00     
 
379
      1.8180000             -0.254255D-02           0.601847D+00          -0.372097D+00     
 
380
      0.3372000              0.748050D-03           0.368612D-01           0.624246D+00     
 
381
P    S
 
382
      0.1232000              1.0000000        
 
383
P    S
 
384
      0.0417000              1.0000000        
 
385
P    P
 
386
    370.5000000              0.395005D-02          -0.959832D-03     
 
387
     87.3300000              0.302492D-01          -0.711177D-02     
 
388
     27.5900000              0.129554D+00          -0.327122D-01     
 
389
     10.0000000              0.327594D+00          -0.795784D-01     
 
390
      3.8250000              0.456992D+00          -0.135016D+00     
 
391
      1.4940000              0.253086D+00          -0.910585D-02     
 
392
      0.3921000              0.168798D-01           0.537802D+00     
 
393
P    P
 
394
      0.1186000              1.0000000        
 
395
P    P
 
396
      0.0343000              1.0000000        
 
397
P    D
 
398
      2.5060000              1.0000000        
 
399
P    D
 
400
      0.3740000              1.0000000        
 
401
end
 
402
basis "S_maug-cc-pV(D+d)Z" SPHERICAL
 
403
S    S
 
404
 110800.0000000              0.247635D-03          -0.687039D-04           0.199077D-04     
 
405
  16610.0000000              0.192026D-02          -0.527681D-03           0.153483D-03     
 
406
   3781.0000000              0.996192D-02          -0.279671D-02           0.809503D-03     
 
407
   1071.0000000              0.402975D-01          -0.112651D-01           0.328974D-02     
 
408
    349.8000000              0.128604D+00          -0.388834D-01           0.112967D-01     
 
409
    126.3000000              0.303480D+00          -0.995025D-01           0.296385D-01     
 
410
     49.2600000              0.421432D+00          -0.199740D+00           0.599851D-01     
 
411
     20.1600000              0.230781D+00          -0.123360D+00           0.413248D-01     
 
412
      5.7200000              0.178971D-01           0.513194D+00          -0.207474D+00     
 
413
      2.1820000             -0.297516D-02           0.607120D+00          -0.392889D+00     
 
414
      0.4327000              0.849522D-03           0.396753D-01           0.632840D+00     
 
415
S    S
 
416
      0.1570000              1.0000000        
 
417
S    S
 
418
      0.0507000              1.0000000        
 
419
S    P
 
420
    399.7000000              0.447541D-02          -0.116251D-02     
 
421
     94.1900000              0.341708D-01          -0.865664D-02     
 
422
     29.7500000              0.144250D+00          -0.390886D-01     
 
423
     10.7700000              0.353928D+00          -0.934625D-01     
 
424
      4.1190000              0.459085D+00          -0.147994D+00     
 
425
      1.6250000              0.206383D+00           0.301904D-01     
 
426
      0.4726000              0.102141D-01           0.561573D+00     
 
427
S    P
 
428
      0.1407000              1.0000000        
 
429
S    P
 
430
      0.0399000              1.0000000        
 
431
S    D
 
432
      2.9940000              1.0000000        
 
433
S    D
 
434
      0.4810000              1.0000000        
 
435
end
 
436
basis "Cl_maug-cc-pV(D+d)Z" SPHERICAL
 
437
Cl    S
 
438
 127900.0000000              0.241153D-03          -0.678922D-04           0.204986D-04     
 
439
  19170.0000000              0.187095D-02          -0.521836D-03           0.158298D-03     
 
440
   4363.0000000              0.970827D-02          -0.276513D-02           0.833639D-03     
 
441
   1236.0000000              0.393153D-01          -0.111537D-01           0.339880D-02     
 
442
    403.6000000              0.125932D+00          -0.385919D-01           0.116738D-01     
 
443
    145.7000000              0.299341D+00          -0.994848D-01           0.309622D-01     
 
444
     56.8100000              0.421886D+00          -0.201392D+00           0.629533D-01     
 
445
     23.2300000              0.237201D+00          -0.130313D+00           0.460257D-01     
 
446
      6.6440000              0.191531D-01           0.509443D+00          -0.219312D+00     
 
447
      2.5750000             -0.334792D-02           0.610725D+00          -0.408773D+00     
 
448
      0.5371000              0.929883D-03           0.421549D-01           0.638465D+00     
 
449
Cl    S
 
450
      0.1938000              1.0000000        
 
451
Cl    S
 
452
      0.0608000              1.0000000        
 
453
Cl    P
 
454
    417.6000000              0.525982D-02          -0.143570D-02     
 
455
     98.3300000              0.398332D-01          -0.107796D-01     
 
456
     31.0400000              0.164655D+00          -0.470075D-01     
 
457
     11.1900000              0.387322D+00          -0.111030D+00     
 
458
      4.2490000              0.457072D+00          -0.153275D+00     
 
459
      1.6240000              0.151636D+00           0.894609D-01     
 
460
      0.5322000              0.181615D-02           0.579444D+00     
 
461
Cl    P
 
462
      0.1620000              1.0000000        
 
463
Cl    P
 
464
      0.0466000              1.0000000        
 
465
Cl    D
 
466
      3.6520000              1.0000000        
 
467
Cl    D
 
468
      0.6030000              1.0000000        
 
469
end
 
470
basis "Ar_maug-cc-pV(D+d)Z" SPHERICAL
 
471
Ar    S
 
472
 145700.0000000              0.236700D-03          -0.674910D-04           0.210457D-04     
 
473
  21840.0000000              0.183523D-02          -0.518522D-03           0.162565D-03     
 
474
   4972.0000000              0.952860D-02          -0.274825D-02           0.855463D-03     
 
475
   1408.0000000              0.386283D-01          -0.111007D-01           0.349745D-02     
 
476
    459.7000000              0.124081D+00          -0.384820D-01           0.120156D-01     
 
477
    165.9000000              0.296471D+00          -0.997599D-01           0.321368D-01     
 
478
     64.6900000              0.422068D+00          -0.203088D+00           0.655279D-01     
 
479
     26.4400000              0.241711D+00          -0.135608D+00           0.499370D-01     
 
480
      7.6280000              0.200509D-01           0.507195D+00          -0.229769D+00     
 
481
      2.9960000             -0.361000D-02           0.612898D+00          -0.421006D+00     
 
482
      0.6504000              0.975607D-03           0.442968D-01           0.642331D+00     
 
483
Ar    S
 
484
      0.2337000              1.0000000        
 
485
Ar    S
 
486
      0.0709000              1.0000000        
 
487
Ar    P
 
488
    453.7000000              0.570555D-02          -0.160655D-02     
 
489
    106.8000000              0.430460D-01          -0.121714D-01     
 
490
     33.7300000              0.176591D+00          -0.520789D-01     
 
491
     12.1300000              0.406863D+00          -0.123737D+00     
 
492
      4.5940000              0.452549D+00          -0.151619D+00     
 
493
      1.6780000              0.122801D+00           0.142425D+00     
 
494
      0.5909000             -0.445996D-02           0.584501D+00     
 
495
Ar    P
 
496
      0.1852000              1.0000000        
 
497
Ar    P
 
498
      0.0533000              1.0000000        
 
499
Ar    D
 
500
      4.3900000              1.0000000        
 
501
Ar    D
 
502
      0.7390000              1.0000000        
 
503
end