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  • Committer: Bazaar Package Importer
  • Author(s): Michael Banck
  • Date: 2005-11-27 11:41:49 UTC
  • mfrom: (1.1.2 upstream)
  • Revision ID: james.westby@ubuntu.com-20051127114149-zgz9r3gk50w8ww2q
Tags: 2.3.0-1
http://bugs.debian.org/339232
* New upstream release.
* debian/rules (SONAME): Activate awk snippet for automatic so-name
  detection again, resulting in a bump to `7' and making a `c2a' for
  the C++ allocator change unnecessary; closes: #339232.
* debian/patches/00list (08_gcc-4.0_fixes): Removed, no longer needed.
* debian/rules (test): Remove workarounds, do not abort build if tests
  fail.
* debian/ref: Removed.
* debian/control.in (libsc): Added Conflict against libsc6c2.

Show diffs side-by-side

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Lines of Context:
lib/basis/dzp_P_diffuse_LdunningR.kv
14
14
 hydrogen: "DZP + Diffuse (Dunning)": [
15
15
  (type: [am = s]
16
16
   {exp coef:0} = {
17
 
           19.24060000       0.03282800
18
 
            2.89920000       0.23120800
19
 
            0.65340000       0.81723800
 
17
           19.240600000      0.03282800
 
18
            2.899200000      0.23120800
 
19
            0.653400000      0.81723800
20
20
   })
21
21
  (type: [am = s]
22
22
   {exp coef:0} = {
23
 
            0.17760000       1.00000000
 
23
            0.177600000      1.00000000
24
24
   })
25
25
% AUGMENTING FUNCTIONS: (1p)
26
26
  (type: [am = p]
38
38
 boron: "DZP + Diffuse (Dunning)": [
39
39
  (type: [am = s]
40
40
   {exp coef:0} = {
41
 
         2788.41000000       0.00212200
42
 
          419.03900000       0.01617100
43
 
           96.46830000       0.07835600
44
 
           28.06940000       0.26325000
45
 
            9.37600000       0.59672900
46
 
            1.30570000       0.23039700
47
 
   })
48
 
  (type: [am = s]
49
 
   {exp coef:0} = {
50
 
            3.40620000       1.00000000
51
 
   })
52
 
  (type: [am = s]
53
 
   {exp coef:0} = {
54
 
            0.32450000       1.00000000
55
 
   })
56
 
  (type: [am = s]
57
 
   {exp coef:0} = {
58
 
            0.10220000       1.00000000
59
 
   })
60
 
  (type: [am = p]
61
 
   {exp coef:0} = {
62
 
           11.34130000       0.01798700
63
 
            2.43600000       0.11033900
64
 
            0.68360000       0.38311100
65
 
            0.21340000       0.64786000
66
 
   })
67
 
  (type: [am = p]
68
 
   {exp coef:0} = {
69
 
            0.07010000       1.00000000
 
41
         2788.410000000      0.00212200
 
42
          419.039000000      0.01617100
 
43
           96.468300000      0.07835600
 
44
           28.069400000      0.26325000
 
45
            9.376000000      0.59672900
 
46
            1.305700000      0.23039700
 
47
   })
 
48
  (type: [am = s]
 
49
   {exp coef:0} = {
 
50
            3.406200000      1.00000000
 
51
   })
 
52
  (type: [am = s]
 
53
   {exp coef:0} = {
 
54
            0.324500000      1.00000000
 
55
   })
 
56
  (type: [am = s]
 
57
   {exp coef:0} = {
 
58
            0.102200000      1.00000000
 
59
   })
 
60
  (type: [am = p]
 
61
   {exp coef:0} = {
 
62
           11.341300000      0.01798700
 
63
            2.436000000      0.11033900
 
64
            0.683600000      0.38311100
 
65
            0.213400000      0.64786000
 
66
   })
 
67
  (type: [am = p]
 
68
   {exp coef:0} = {
 
69
            0.070100000      1.00000000
70
70
   })
71
71
% AUGMENTING FUNCTIONS: (1d)
72
72
  (type: [am = d]
84
84
 carbon: "DZP + Diffuse (Dunning)": [
85
85
  (type: [am = s]
86
86
   {exp coef:0} = {
87
 
         4232.61000000       0.00202900
88
 
          634.88200000       0.01553500
89
 
          146.09700000       0.07541100
90
 
           42.49740000       0.25712100
91
 
           14.18920000       0.59655500
92
 
            1.96660000       0.24251700
93
 
   })
94
 
  (type: [am = s]
95
 
   {exp coef:0} = {
96
 
            5.14770000       1.00000000
97
 
   })
98
 
  (type: [am = s]
99
 
   {exp coef:0} = {
100
 
            0.49620000       1.00000000
101
 
   })
102
 
  (type: [am = s]
103
 
   {exp coef:0} = {
104
 
            0.15330000       1.00000000
105
 
   })
106
 
  (type: [am = p]
107
 
   {exp coef:0} = {
108
 
           18.15570000       0.01853400
109
 
            3.98640000       0.11544200
110
 
            1.14290000       0.38620600
111
 
            0.35940000       0.64008900
112
 
   })
113
 
  (type: [am = p]
114
 
   {exp coef:0} = {
115
 
            0.11460000       1.00000000
 
87
         4232.610000000      0.00202900
 
88
          634.882000000      0.01553500
 
89
          146.097000000      0.07541100
 
90
           42.497400000      0.25712100
 
91
           14.189200000      0.59655500
 
92
            1.966600000      0.24251700
 
93
   })
 
94
  (type: [am = s]
 
95
   {exp coef:0} = {
 
96
            5.147700000      1.00000000
 
97
   })
 
98
  (type: [am = s]
 
99
   {exp coef:0} = {
 
100
            0.496200000      1.00000000
 
101
   })
 
102
  (type: [am = s]
 
103
   {exp coef:0} = {
 
104
            0.153300000      1.00000000
 
105
   })
 
106
  (type: [am = p]
 
107
   {exp coef:0} = {
 
108
           18.155700000      0.01853400
 
109
            3.986400000      0.11544200
 
110
            1.142900000      0.38620600
 
111
            0.359400000      0.64008900
 
112
   })
 
113
  (type: [am = p]
 
114
   {exp coef:0} = {
 
115
            0.114600000      1.00000000
116
116
   })
117
117
% AUGMENTING FUNCTIONS: (1d)
118
118
  (type: [am = d]
130
130
 nitrogen: "DZP + Diffuse (Dunning)": [
131
131
  (type: [am = s]
132
132
   {exp coef:0} = {
133
 
         5909.44000000       0.00200400
134
 
          887.45100000       0.01531000
135
 
          204.74900000       0.07429300
136
 
           59.83760000       0.25336400
137
 
           19.99810000       0.60057600
138
 
            2.68600000       0.24511100
139
 
   })
140
 
  (type: [am = s]
141
 
   {exp coef:0} = {
142
 
            7.19270000       1.00000000
143
 
   })
144
 
  (type: [am = s]
145
 
   {exp coef:0} = {
146
 
            0.70000000       1.00000000
147
 
   })
148
 
  (type: [am = s]
149
 
   {exp coef:0} = {
150
 
            0.21330000       1.00000000
151
 
   })
152
 
  (type: [am = p]
153
 
   {exp coef:0} = {
154
 
           26.78600000       0.01825700
155
 
            5.95640000       0.11640700
156
 
            1.70740000       0.39011100
157
 
            0.53140000       0.63722100
158
 
   })
159
 
  (type: [am = p]
160
 
   {exp coef:0} = {
161
 
            0.16540000       1.00000000
 
133
         5909.440000000      0.00200400
 
134
          887.451000000      0.01531000
 
135
          204.749000000      0.07429300
 
136
           59.837600000      0.25336400
 
137
           19.998100000      0.60057600
 
138
            2.686000000      0.24511100
 
139
   })
 
140
  (type: [am = s]
 
141
   {exp coef:0} = {
 
142
            7.192700000      1.00000000
 
143
   })
 
144
  (type: [am = s]
 
145
   {exp coef:0} = {
 
146
            0.700000000      1.00000000
 
147
   })
 
148
  (type: [am = s]
 
149
   {exp coef:0} = {
 
150
            0.213300000      1.00000000
 
151
   })
 
152
  (type: [am = p]
 
153
   {exp coef:0} = {
 
154
           26.786000000      0.01825700
 
155
            5.956400000      0.11640700
 
156
            1.707400000      0.39011100
 
157
            0.531400000      0.63722100
 
158
   })
 
159
  (type: [am = p]
 
160
   {exp coef:0} = {
 
161
            0.165400000      1.00000000
162
162
   })
163
163
% AUGMENTING FUNCTIONS: (1d)
164
164
  (type: [am = d]
176
176
 oxygen: "DZP + Diffuse (Dunning)": [
177
177
  (type: [am = s]
178
178
   {exp coef:0} = {
179
 
         7816.54000000       0.00203100
180
 
         1175.82000000       0.01543600
181
 
          273.18800000       0.07377100
182
 
           81.16960000       0.24760600
183
 
           27.18360000       0.61183200
184
 
            3.41360000       0.24120500
185
 
   })
186
 
  (type: [am = s]
187
 
   {exp coef:0} = {
188
 
            9.53220000       1.00000000
189
 
   })
190
 
  (type: [am = s]
191
 
   {exp coef:0} = {
192
 
            0.93980000       1.00000000
193
 
   })
194
 
  (type: [am = s]
195
 
   {exp coef:0} = {
196
 
            0.28460000       1.00000000
197
 
   })
198
 
  (type: [am = p]
199
 
   {exp coef:0} = {
200
 
           35.18320000       0.01958000
201
 
            7.90400000       0.12418900
202
 
            2.30510000       0.39472700
203
 
            0.71710000       0.62737500
204
 
   })
205
 
  (type: [am = p]
206
 
   {exp coef:0} = {
207
 
            0.21370000       1.00000000
 
179
         7816.540000000      0.00203100
 
180
         1175.820000000      0.01543600
 
181
          273.188000000      0.07377100
 
182
           81.169600000      0.24760600
 
183
           27.183600000      0.61183200
 
184
            3.413600000      0.24120500
 
185
   })
 
186
  (type: [am = s]
 
187
   {exp coef:0} = {
 
188
            9.532200000      1.00000000
 
189
   })
 
190
  (type: [am = s]
 
191
   {exp coef:0} = {
 
192
            0.939800000      1.00000000
 
193
   })
 
194
  (type: [am = s]
 
195
   {exp coef:0} = {
 
196
            0.284600000      1.00000000
 
197
   })
 
198
  (type: [am = p]
 
199
   {exp coef:0} = {
 
200
           35.183200000      0.01958000
 
201
            7.904000000      0.12418900
 
202
            2.305100000      0.39472700
 
203
            0.717100000      0.62737500
 
204
   })
 
205
  (type: [am = p]
 
206
   {exp coef:0} = {
 
207
            0.213700000      1.00000000
208
208
   })
209
209
% AUGMENTING FUNCTIONS: (1d)
210
210
  (type: [am = d]
222
222
 fluorine: "DZP + Diffuse (Dunning)": [
223
223
  (type: [am = s]
224
224
   {exp coef:0} = {
225
 
         9994.79000000       0.00201700
226
 
         1506.03000000       0.01529500
227
 
          350.26900000       0.07311000
228
 
          104.05300000       0.24642000
229
 
           34.84320000       0.61259300
230
 
            4.36880000       0.24248900
231
 
   })
232
 
  (type: [am = s]
233
 
   {exp coef:0} = {
234
 
           12.21640000       1.00000000
235
 
   })
236
 
  (type: [am = s]
237
 
   {exp coef:0} = {
238
 
            1.20780000       1.00000000
239
 
   })
240
 
  (type: [am = s]
241
 
   {exp coef:0} = {
242
 
            0.36340000       1.00000000
243
 
   })
244
 
  (type: [am = p]
245
 
   {exp coef:0} = {
246
 
           44.35550000       0.02086800
247
 
           10.08200000       0.13009200
248
 
            2.99590000       0.39621900
249
 
            0.93830000       0.62036800
250
 
   })
251
 
  (type: [am = p]
252
 
   {exp coef:0} = {
253
 
            0.27330000       1.00000000
 
225
         9994.790000000      0.00201700
 
226
         1506.030000000      0.01529500
 
227
          350.269000000      0.07311000
 
228
          104.053000000      0.24642000
 
229
           34.843200000      0.61259300
 
230
            4.368800000      0.24248900
 
231
   })
 
232
  (type: [am = s]
 
233
   {exp coef:0} = {
 
234
           12.216400000      1.00000000
 
235
   })
 
236
  (type: [am = s]
 
237
   {exp coef:0} = {
 
238
            1.207800000      1.00000000
 
239
   })
 
240
  (type: [am = s]
 
241
   {exp coef:0} = {
 
242
            0.363400000      1.00000000
 
243
   })
 
244
  (type: [am = p]
 
245
   {exp coef:0} = {
 
246
           44.355500000      0.02086800
 
247
           10.082000000      0.13009200
 
248
            2.995900000      0.39621900
 
249
            0.938300000      0.62036800
 
250
   })
 
251
  (type: [am = p]
 
252
   {exp coef:0} = {
 
253
            0.273300000      1.00000000
254
254
   })
255
255
% AUGMENTING FUNCTIONS: (1d)
256
256
  (type: [am = d]
268
268
 neon: "DZP + Diffuse (Dunning)": [
269
269
  (type: [am = s]
270
270
   {exp coef:0} = {
271
 
        12100.00000000       0.00120000
272
 
         1821.00000000       0.00909200
273
 
          432.80000000       0.04130500
274
 
          132.50000000       0.13786700
275
 
           43.77000000       0.36243300
276
 
           14.91000000       0.47224700
277
 
            5.12700000       0.13003500
278
 
   })
279
 
  (type: [am = s]
280
 
   {exp coef:0} = {
281
 
           14.91000000       1.00000000
282
 
   })
283
 
  (type: [am = s]
284
 
   {exp coef:0} = {
285
 
            1.49100000       1.00000000
286
 
   })
287
 
  (type: [am = s]
288
 
   {exp coef:0} = {
289
 
            0.44680000       1.00000000
290
 
   })
291
 
  (type: [am = p]
292
 
   {exp coef:0} = {
293
 
           56.45000000       0.02087500
294
 
           12.92000000       0.13003200
295
 
            3.86500000       0.39567900
296
 
            1.20300000       0.62145000
297
 
   })
298
 
  (type: [am = p]
299
 
   {exp coef:0} = {
300
 
            0.34440000       1.00000000
 
271
        12100.000000000      0.00120000
 
272
         1821.000000000      0.00909200
 
273
          432.800000000      0.04130500
 
274
          132.500000000      0.13786700
 
275
           43.770000000      0.36243300
 
276
           14.910000000      0.47224700
 
277
            5.127000000      0.13003500
 
278
   })
 
279
  (type: [am = s]
 
280
   {exp coef:0} = {
 
281
           14.910000000      1.00000000
 
282
   })
 
283
  (type: [am = s]
 
284
   {exp coef:0} = {
 
285
            1.491000000      1.00000000
 
286
   })
 
287
  (type: [am = s]
 
288
   {exp coef:0} = {
 
289
            0.446800000      1.00000000
 
290
   })
 
291
  (type: [am = p]
 
292
   {exp coef:0} = {
 
293
           56.450000000      0.02087500
 
294
           12.920000000      0.13003200
 
295
            3.865000000      0.39567900
 
296
            1.203000000      0.62145000
 
297
   })
 
298
  (type: [am = p]
 
299
   {exp coef:0} = {
 
300
            0.344400000      1.00000000
301
301
   })
302
302
% AUGMENTING FUNCTIONS: (1d)
303
303
  (type: [am = d]