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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
http://bugs.debian.org/696361
* 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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Lines of Context:
src/basis/libraries/jul-cc-pvd+dz
 
1
#  jul-cc-pV(D+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_jul-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_jul-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_jul-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
Li    D
 
61
      0.0725000              1.0000000        
 
62
end
 
63
basis "Be_jul-cc-pV(D+d)Z" SPHERICAL
 
64
Be    S
 
65
   2940.0000000              0.0006800             -0.0001230        
 
66
    441.2000000              0.0052360             -0.0009660        
 
67
    100.5000000              0.0266060             -0.0048310        
 
68
     28.4300000              0.0999930             -0.0193140        
 
69
      9.1690000              0.2697020             -0.0532800        
 
70
      3.1960000              0.4514690             -0.1207230        
 
71
      1.1590000              0.2950740             -0.1334350        
 
72
      0.1811000              0.0125870              0.5307670        
 
73
Be    S
 
74
      0.0589000              1.0000000        
 
75
Be    S
 
76
      0.0187700              1.0000000        
 
77
Be    P
 
78
      3.6190000              0.0291110        
 
79
      0.7110000              0.1693650        
 
80
      0.1951000              0.5134580        
 
81
Be    P
 
82
      0.0601800              1.0000000        
 
83
Be    P
 
84
      0.0085000              1.0000000        
 
85
Be    D
 
86
      0.2380000              1.0000000        
 
87
Be    D
 
88
      0.0740000              1.0000000        
 
89
end
 
90
basis "B_jul-cc-pV(D+d)Z" SPHERICAL
 
91
B    S
 
92
   4570.0000000              0.0006960             -0.0001390        
 
93
    685.9000000              0.0053530             -0.0010970        
 
94
    156.5000000              0.0271340             -0.0054440        
 
95
     44.4700000              0.1013800             -0.0219160        
 
96
     14.4800000              0.2720550             -0.0597510        
 
97
      5.1310000              0.4484030             -0.1387320        
 
98
      1.8980000              0.2901230             -0.1314820        
 
99
      0.3329000              0.0143220              0.5395260        
 
100
B    S
 
101
      0.1043000              1.0000000        
 
102
B    S
 
103
      0.0310500              1.0000000        
 
104
B    P
 
105
      6.0010000              0.0354810        
 
106
      1.2410000              0.1980720        
 
107
      0.3364000              0.5052300        
 
108
B    P
 
109
      0.0953800              1.0000000        
 
110
B    P
 
111
      0.0237800              1.0000000        
 
112
B    D
 
113
      0.3430000              1.0000000        
 
114
B    D
 
115
      0.0904000              1.0000000        
 
116
end
 
117
basis "C_jul-cc-pV(D+d)Z" SPHERICAL
 
118
C    S
 
119
   6665.0000000              0.0006920             -0.0001460        
 
120
   1000.0000000              0.0053290             -0.0011540        
 
121
    228.0000000              0.0270770             -0.0057250        
 
122
     64.7100000              0.1017180             -0.0233120        
 
123
     21.0600000              0.2747400             -0.0639550        
 
124
      7.4950000              0.4485640             -0.1499810        
 
125
      2.7970000              0.2850740             -0.1272620        
 
126
      0.5215000              0.0152040              0.5445290        
 
127
C    S
 
128
      0.1596000              1.0000000        
 
129
C    S
 
130
      0.0469000              1.0000000        
 
131
C    P
 
132
      9.4390000              0.0381090        
 
133
      2.0020000              0.2094800        
 
134
      0.5456000              0.5085570        
 
135
C    P
 
136
      0.1517000              1.0000000        
 
137
C    P
 
138
      0.0404100              1.0000000        
 
139
C    D
 
140
      0.5500000              1.0000000        
 
141
C    D
 
142
      0.1510000              1.0000000        
 
143
end
 
144
basis "N_jul-cc-pV(D+d)Z" SPHERICAL
 
145
N    S
 
146
   9046.0000000              0.0007000             -0.0001530        
 
147
   1357.0000000              0.0053890             -0.0012080        
 
148
    309.3000000              0.0274060             -0.0059920        
 
149
     87.7300000              0.1032070             -0.0245440        
 
150
     28.5600000              0.2787230             -0.0674590        
 
151
     10.2100000              0.4485400             -0.1580780        
 
152
      3.8380000              0.2782380             -0.1218310        
 
153
      0.7466000              0.0154400              0.5490030        
 
154
N    S
 
155
      0.2248000              1.0000000        
 
156
N    S
 
157
      0.0612400              1.0000000        
 
158
N    P
 
159
     13.5500000              0.0399190        
 
160
      2.9170000              0.2171690        
 
161
      0.7973000              0.5103190        
 
162
N    P
 
163
      0.2185000              1.0000000        
 
164
N    P
 
165
      0.0561100              1.0000000        
 
166
N    D
 
167
      0.8170000              1.0000000        
 
168
N    D
 
169
      0.2300000              1.0000000        
 
170
end
 
171
basis "O_jul-cc-pV(D+d)Z" SPHERICAL
 
172
O    S
 
173
  11720.0000000              0.0007100             -0.0001600        
 
174
   1759.0000000              0.0054700             -0.0012630        
 
175
    400.8000000              0.0278370             -0.0062670        
 
176
    113.7000000              0.1048000             -0.0257160        
 
177
     37.0300000              0.2830620             -0.0709240        
 
178
     13.2700000              0.4487190             -0.1654110        
 
179
      5.0250000              0.2709520             -0.1169550        
 
180
      1.0130000              0.0154580              0.5573680        
 
181
O    S
 
182
      0.3023000              1.0000000        
 
183
O    S
 
184
      0.0789600              1.0000000        
 
185
O    P
 
186
     17.7000000              0.0430180        
 
187
      3.8540000              0.2289130        
 
188
      1.0460000              0.5087280        
 
189
O    P
 
190
      0.2753000              1.0000000        
 
191
O    P
 
192
      0.0685600              1.0000000        
 
193
O    D
 
194
      1.1850000              1.0000000        
 
195
O    D
 
196
      0.3320000              1.0000000        
 
197
end
 
198
basis "F_jul-cc-pV(D+d)Z" SPHERICAL
 
199
F    S
 
200
  14710.0000000              0.0007210             -0.0001650        
 
201
   2207.0000000              0.0055530             -0.0013080        
 
202
    502.8000000              0.0282670             -0.0064950        
 
203
    142.6000000              0.1064440             -0.0266910        
 
204
     46.4700000              0.2868140             -0.0736900        
 
205
     16.7000000              0.4486410             -0.1707760        
 
206
      6.3560000              0.2647610             -0.1123270        
 
207
      1.3160000              0.0153330              0.5628140        
 
208
F    S
 
209
      0.3897000              1.0000000        
 
210
F    S
 
211
      0.0986300              1.0000000        
 
212
F    P
 
213
     22.6700000              0.0448780        
 
214
      4.9770000              0.2357180        
 
215
      1.3470000              0.5085210        
 
216
F    P
 
217
      0.3471000              1.0000000        
 
218
F    P
 
219
      0.0850200              1.0000000        
 
220
F    D
 
221
      1.6400000              1.0000000        
 
222
F    D
 
223
      0.4640000              1.0000000        
 
224
end
 
225
basis "Ne_jul-cc-pV(D+d)Z" SPHERICAL
 
226
Ne    S
 
227
  17880.0000000              0.0007380             -0.0001720        
 
228
   2683.0000000              0.0056770             -0.0013570        
 
229
    611.5000000              0.0288830             -0.0067370        
 
230
    173.5000000              0.1085400             -0.0276630        
 
231
     56.6400000              0.2909070             -0.0762080        
 
232
     20.4200000              0.4483240             -0.1752270        
 
233
      7.8100000              0.2580260             -0.1070380        
 
234
      1.6530000              0.0150630              0.5670500        
 
235
Ne    S
 
236
      0.4869000              1.0000000        
 
237
Ne    S
 
238
      0.1230000              1.0000000        
 
239
Ne    P
 
240
     28.3900000              0.0460870        
 
241
      6.2700000              0.2401810        
 
242
      1.6950000              0.5087440        
 
243
Ne    P
 
244
      0.4317000              1.0000000        
 
245
Ne    P
 
246
      0.1064000              1.0000000        
 
247
Ne    D
 
248
      2.2020000              1.0000000        
 
249
Ne    D
 
250
      0.6310000              1.0000000        
 
251
end
 
252
basis "Na_jul-cc-pV(D+d)Z" SPHERICAL
 
253
Na    S
 
254
  31700.0000000              0.458878D-03          -0.112162D-03           0.170160D-04     
 
255
   4755.0000000              0.355070D-02          -0.868512D-03           0.130693D-03     
 
256
   1082.0000000              0.182618D-01          -0.451330D-02           0.687784D-03     
 
257
    306.4000000              0.716650D-01          -0.181436D-01           0.272359D-02     
 
258
     99.5300000              0.212346D+00          -0.580799D-01           0.895529D-02     
 
259
     35.4200000              0.416203D+00          -0.137653D+00           0.207832D-01     
 
260
     13.3000000              0.373020D+00          -0.193908D+00           0.319380D-01     
 
261
      4.3920000              0.625054D-01           0.858009D-01          -0.191368D-01     
 
262
      1.6760000             -0.624532D-02           0.604419D+00          -0.102595D+00     
 
263
      0.5889000              0.243374D-02           0.441719D+00          -0.198945D+00     
 
264
      0.0564000             -0.442381D-03           0.130547D-01           0.655952D+00     
 
265
Na    S
 
266
      0.0230700              1.0000000        
 
267
Na    S
 
268
      0.0072500              1.0000000        
 
269
Na    P
 
270
    138.1000000              0.579641D-02          -0.581531D-03     
 
271
     32.2400000              0.415756D-01          -0.407306D-02     
 
272
      9.9850000              0.162873D+00          -0.167937D-01     
 
273
      3.4840000              0.359401D+00          -0.353268D-01     
 
274
      1.2310000              0.449988D+00          -0.521971D-01     
 
275
      0.4177000              0.227507D+00          -0.168359D-01     
 
276
      0.0651300              0.808247D-02           0.434613D+00     
 
277
Na    P
 
278
      0.0205300              1.0000000        
 
279
Na    P
 
280
      0.0063300              1.0000000        
 
281
Na    D
 
282
      0.0973000              1.0000000        
 
283
Na    D
 
284
      0.0468000              1.0000000        
 
285
end
 
286
basis "Mg_jul-cc-pV(D+d)Z" SPHERICAL
 
287
Mg    S
 
288
  47390.0000000              0.346023D-03          -0.877839D-04           0.169628D-04     
 
289
   7108.0000000              0.268077D-02          -0.674725D-03           0.129865D-03     
 
290
   1618.0000000              0.138367D-01          -0.355603D-02           0.688831D-03     
 
291
    458.4000000              0.551767D-01          -0.142154D-01           0.273533D-02     
 
292
    149.3000000              0.169660D+00          -0.476748D-01           0.931224D-02     
 
293
     53.5900000              0.364703D+00          -0.114892D+00           0.223265D-01     
 
294
     20.7000000              0.406856D+00          -0.200676D+00           0.411195D-01     
 
295
      8.3840000              0.135089D+00          -0.341224D-01           0.545642D-02     
 
296
      2.5420000              0.490884D-02           0.570454D+00          -0.134012D+00     
 
297
      0.8787000              0.286460D-03           0.542309D+00          -0.256176D+00     
 
298
      0.1077000              0.264590D-04           0.218128D-01           0.605856D+00     
 
299
Mg    S
 
300
      0.0399900              1.0000000        
 
301
Mg    S
 
302
      0.0148800              1.0000000        
 
303
Mg    P
 
304
    179.9000000              0.538161D-02          -0.865948D-03     
 
305
     42.1400000              0.392418D-01          -0.615978D-02     
 
306
     13.1300000              0.157445D+00          -0.261519D-01     
 
307
      4.6280000              0.358535D+00          -0.570647D-01     
 
308
      1.6700000              0.457226D+00          -0.873906D-01     
 
309
      0.5857000              0.215918D+00          -0.122990D-01     
 
310
      0.1311000              0.664948D-02           0.502085D+00     
 
311
Mg    P
 
312
      0.0411200              1.0000000        
 
313
Mg    P
 
314
      0.0093500              1.0000000        
 
315
Mg    D
 
316
      0.1870000              1.0000000        
 
317
Mg    D
 
318
      0.0595000              1.0000000        
 
319
end
 
320
basis "Al_jul-cc-pV(D+d)Z" SPHERICAL
 
321
Al    S
 
322
  64150.0000000              0.290250D-03          -0.758048D-04           0.175078D-04     
 
323
   9617.0000000              0.225064D-02          -0.581791D-03           0.134208D-03     
 
324
   2189.0000000              0.116459D-01          -0.308113D-02           0.712442D-03     
 
325
    620.5000000              0.467377D-01          -0.123112D-01           0.284330D-02     
 
326
    202.7000000              0.146299D+00          -0.419781D-01           0.976842D-02     
 
327
     73.1500000              0.330283D+00          -0.103371D+00           0.241850D-01     
 
328
     28.5500000              0.415861D+00          -0.196308D+00           0.474993D-01     
 
329
     11.7700000              0.189253D+00          -0.830002D-01           0.203621D-01     
 
330
      3.3000000              0.115889D-01           0.541040D+00          -0.158788D+00     
 
331
      1.1730000             -0.128385D-02           0.578796D+00          -0.311694D+00     
 
332
      0.1752000              0.425883D-03           0.288147D-01           0.620147D+00     
 
333
Al    S
 
334
      0.0647300              1.0000000        
 
335
Al    S
 
336
      0.0231000              1.0000000        
 
337
Al    P
 
338
    258.8000000              0.406847D-02          -0.748053D-03     
 
339
     60.8900000              0.306815D-01          -0.545796D-02     
 
340
     19.1400000              0.129149D+00          -0.245371D-01     
 
341
      6.8810000              0.320831D+00          -0.582138D-01     
 
342
      2.5740000              0.453815D+00          -0.983756D-01     
 
343
      0.9572000              0.275066D+00          -0.260064D-01     
 
344
      0.2099000              0.190807D-01           0.464020D+00     
 
345
Al    P
 
346
      0.0598600              1.0000000        
 
347
Al    P
 
348
      0.0153000              1.0000000        
 
349
Al    D
 
350
      1.1950000              1.0000000        
 
351
Al    D
 
352
      0.1900000              1.0000000        
 
353
Al    D
 
354
      0.0552000              1.0000000        
 
355
end
 
356
basis "Si_jul-cc-pV(D+d)Z" SPHERICAL
 
357
Si    S
 
358
  78860.0000000              0.270443D-03          -0.723177D-04           0.185113D-04     
 
359
  11820.0000000              0.209717D-02          -0.555116D-03           0.142236D-03     
 
360
   2692.0000000              0.108506D-01          -0.293805D-02           0.752185D-03     
 
361
    763.4000000              0.436754D-01          -0.117687D-01           0.302279D-02     
 
362
    249.6000000              0.137653D+00          -0.402907D-01           0.103677D-01     
 
363
     90.2800000              0.316644D+00          -0.100609D+00           0.262563D-01     
 
364
     35.2900000              0.418581D+00          -0.196528D+00           0.523989D-01     
 
365
     14.5100000              0.210212D+00          -0.102382D+00           0.290959D-01     
 
366
      4.0530000              0.144952D-01           0.527190D+00          -0.178003D+00     
 
367
      1.4820000             -0.203590D-02           0.593251D+00          -0.346874D+00     
 
368
      0.2517000              0.624186D-03           0.332652D-01           0.623020D+00     
 
369
Si    S
 
370
      0.0924300              1.0000000        
 
371
Si    S
 
372
      0.0332000              1.0000000        
 
373
Si    P
 
374
    315.9000000              0.392656D-02          -0.858302D-03     
 
375
     74.4200000              0.298811D-01          -0.630328D-02     
 
376
     23.4800000              0.127212D+00          -0.288255D-01     
 
377
      8.4880000              0.320943D+00          -0.694560D-01     
 
378
      3.2170000              0.455429D+00          -0.119493D+00     
 
379
      1.2290000              0.268563D+00          -0.199581D-01     
 
380
      0.2964000              0.188336D-01           0.510268D+00     
 
381
Si    P
 
382
      0.0876800              1.0000000        
 
383
Si    P
 
384
      0.0250000              1.0000000        
 
385
Si    D
 
386
      1.8030000              1.0000000        
 
387
Si    D
 
388
      0.2750000              1.0000000        
 
389
Si    D
 
390
      0.0840000              1.0000000        
 
391
end
 
392
basis "P_jul-cc-pV(D+d)Z" SPHERICAL
 
393
P    S
 
394
  94840.0000000              0.255509D-03          -0.696939D-04           0.191199D-04     
 
395
  14220.0000000              0.198193D-02          -0.535266D-03           0.147223D-03     
 
396
   3236.0000000              0.102760D-01          -0.283709D-02           0.777912D-03     
 
397
    917.1000000              0.414823D-01          -0.113983D-01           0.314546D-02     
 
398
    299.5000000              0.131984D+00          -0.392929D-01           0.108200D-01     
 
399
    108.1000000              0.308662D+00          -0.996364D-01           0.279957D-01     
 
400
     42.1800000              0.420647D+00          -0.197983D+00           0.563978D-01     
 
401
     17.2800000              0.222878D+00          -0.114860D+00           0.358190D-01     
 
402
      4.8580000              0.164035D-01           0.518595D+00          -0.193387D+00     
 
403
      1.8180000             -0.254255D-02           0.601847D+00          -0.372097D+00     
 
404
      0.3372000              0.748050D-03           0.368612D-01           0.624246D+00     
 
405
P    S
 
406
      0.1232000              1.0000000        
 
407
P    S
 
408
      0.0417000              1.0000000        
 
409
P    P
 
410
    370.5000000              0.395005D-02          -0.959832D-03     
 
411
     87.3300000              0.302492D-01          -0.711177D-02     
 
412
     27.5900000              0.129554D+00          -0.327122D-01     
 
413
     10.0000000              0.327594D+00          -0.795784D-01     
 
414
      3.8250000              0.456992D+00          -0.135016D+00     
 
415
      1.4940000              0.253086D+00          -0.910585D-02     
 
416
      0.3921000              0.168798D-01           0.537802D+00     
 
417
P    P
 
418
      0.1186000              1.0000000        
 
419
P    P
 
420
      0.0343000              1.0000000        
 
421
P    D
 
422
      2.5060000              1.0000000        
 
423
P    D
 
424
      0.3740000              1.0000000        
 
425
P    D
 
426
      0.1160000              1.0000000        
 
427
end
 
428
basis "S_jul-cc-pV(D+d)Z" SPHERICAL
 
429
S    S
 
430
 110800.0000000              0.247635D-03          -0.687039D-04           0.199077D-04     
 
431
  16610.0000000              0.192026D-02          -0.527681D-03           0.153483D-03     
 
432
   3781.0000000              0.996192D-02          -0.279671D-02           0.809503D-03     
 
433
   1071.0000000              0.402975D-01          -0.112651D-01           0.328974D-02     
 
434
    349.8000000              0.128604D+00          -0.388834D-01           0.112967D-01     
 
435
    126.3000000              0.303480D+00          -0.995025D-01           0.296385D-01     
 
436
     49.2600000              0.421432D+00          -0.199740D+00           0.599851D-01     
 
437
     20.1600000              0.230781D+00          -0.123360D+00           0.413248D-01     
 
438
      5.7200000              0.178971D-01           0.513194D+00          -0.207474D+00     
 
439
      2.1820000             -0.297516D-02           0.607120D+00          -0.392889D+00     
 
440
      0.4327000              0.849522D-03           0.396753D-01           0.632840D+00     
 
441
S    S
 
442
      0.1570000              1.0000000        
 
443
S    S
 
444
      0.0507000              1.0000000        
 
445
S    P
 
446
    399.7000000              0.447541D-02          -0.116251D-02     
 
447
     94.1900000              0.341708D-01          -0.865664D-02     
 
448
     29.7500000              0.144250D+00          -0.390886D-01     
 
449
     10.7700000              0.353928D+00          -0.934625D-01     
 
450
      4.1190000              0.459085D+00          -0.147994D+00     
 
451
      1.6250000              0.206383D+00           0.301904D-01     
 
452
      0.4726000              0.102141D-01           0.561573D+00     
 
453
S    P
 
454
      0.1407000              1.0000000        
 
455
S    P
 
456
      0.0399000              1.0000000        
 
457
S    D
 
458
      2.9940000              1.0000000        
 
459
S    D
 
460
      0.4810000              1.0000000        
 
461
S    D
 
462
      0.1550000              1.0000000        
 
463
end
 
464
basis "Cl_jul-cc-pV(D+d)Z" SPHERICAL
 
465
Cl    S
 
466
 127900.0000000              0.241153D-03          -0.678922D-04           0.204986D-04     
 
467
  19170.0000000              0.187095D-02          -0.521836D-03           0.158298D-03     
 
468
   4363.0000000              0.970827D-02          -0.276513D-02           0.833639D-03     
 
469
   1236.0000000              0.393153D-01          -0.111537D-01           0.339880D-02     
 
470
    403.6000000              0.125932D+00          -0.385919D-01           0.116738D-01     
 
471
    145.7000000              0.299341D+00          -0.994848D-01           0.309622D-01     
 
472
     56.8100000              0.421886D+00          -0.201392D+00           0.629533D-01     
 
473
     23.2300000              0.237201D+00          -0.130313D+00           0.460257D-01     
 
474
      6.6440000              0.191531D-01           0.509443D+00          -0.219312D+00     
 
475
      2.5750000             -0.334792D-02           0.610725D+00          -0.408773D+00     
 
476
      0.5371000              0.929883D-03           0.421549D-01           0.638465D+00     
 
477
Cl    S
 
478
      0.1938000              1.0000000        
 
479
Cl    S
 
480
      0.0608000              1.0000000        
 
481
Cl    P
 
482
    417.6000000              0.525982D-02          -0.143570D-02     
 
483
     98.3300000              0.398332D-01          -0.107796D-01     
 
484
     31.0400000              0.164655D+00          -0.470075D-01     
 
485
     11.1900000              0.387322D+00          -0.111030D+00     
 
486
      4.2490000              0.457072D+00          -0.153275D+00     
 
487
      1.6240000              0.151636D+00           0.894609D-01     
 
488
      0.5322000              0.181615D-02           0.579444D+00     
 
489
Cl    P
 
490
      0.1620000              1.0000000        
 
491
Cl    P
 
492
      0.0466000              1.0000000        
 
493
Cl    D
 
494
      3.6520000              1.0000000        
 
495
Cl    D
 
496
      0.6030000              1.0000000        
 
497
Cl    D
 
498
      0.1980000              1.0000000        
 
499
end
 
500
basis "Ar_jul-cc-pV(D+d)Z" SPHERICAL
 
501
Ar    S
 
502
 145700.0000000              0.236700D-03          -0.674910D-04           0.210457D-04     
 
503
  21840.0000000              0.183523D-02          -0.518522D-03           0.162565D-03     
 
504
   4972.0000000              0.952860D-02          -0.274825D-02           0.855463D-03     
 
505
   1408.0000000              0.386283D-01          -0.111007D-01           0.349745D-02     
 
506
    459.7000000              0.124081D+00          -0.384820D-01           0.120156D-01     
 
507
    165.9000000              0.296471D+00          -0.997599D-01           0.321368D-01     
 
508
     64.6900000              0.422068D+00          -0.203088D+00           0.655279D-01     
 
509
     26.4400000              0.241711D+00          -0.135608D+00           0.499370D-01     
 
510
      7.6280000              0.200509D-01           0.507195D+00          -0.229769D+00     
 
511
      2.9960000             -0.361000D-02           0.612898D+00          -0.421006D+00     
 
512
      0.6504000              0.975607D-03           0.442968D-01           0.642331D+00     
 
513
Ar    S
 
514
      0.2337000              1.0000000        
 
515
Ar    S
 
516
      0.0709000              1.0000000        
 
517
Ar    P
 
518
    453.7000000              0.570555D-02          -0.160655D-02     
 
519
    106.8000000              0.430460D-01          -0.121714D-01     
 
520
     33.7300000              0.176591D+00          -0.520789D-01     
 
521
     12.1300000              0.406863D+00          -0.123737D+00     
 
522
      4.5940000              0.452549D+00          -0.151619D+00     
 
523
      1.6780000              0.122801D+00           0.142425D+00     
 
524
      0.5909000             -0.445996D-02           0.584501D+00     
 
525
Ar    P
 
526
      0.1852000              1.0000000        
 
527
Ar    P
 
528
      0.0533000              1.0000000        
 
529
Ar    D
 
530
      4.3900000              1.0000000        
 
531
Ar    D
 
532
      0.7390000              1.0000000        
 
533
Ar    D
 
534
      0.2380000              1.0000000        
 
535
end