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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/6-31PPgSS.kv
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%         Pople, J. Chem. Phys. 62, 2921 (1975).
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%Na - Ar: M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
9
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%         D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
 
10
%K  - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
 
11
%         109, 1223 (1998)
 
12
%**
10
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%         Note: He and Ne are unpublished basis sets taken from the Gaussian
11
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%         program
12
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%Elements                             Reference
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%Na - Ar  : M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon, D.J.
21
24
%
22
25
%           DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982).
 
26
%K  - Zn:   V.A. Rassolov, J.A. Pople, M.A. Ratner, and T.L. Windus
 
27
%           J. Chem. Phys. 109, 1223 (1998)
23
28
%           Note: He and Ne are unpublished basis sets taken from Gaussian.
24
29
%
25
30
%
27
32
 hydrogen: "6-31++G**": [
28
33
  (type: [am = s]
29
34
   {exp coef:0} = {
30
 
           18.73113700       0.03349460
31
 
            2.82539370       0.23472695
32
 
            0.64012170       0.81375733
 
35
           18.731137000      0.03349460
 
36
            2.825393700      0.23472695
 
37
            0.640121700      0.81375733
33
38
   })
34
39
  (type: [am = s]
35
40
   {exp coef:0} = {
36
 
            0.16127780       1.00000000
 
41
            0.161277800      1.00000000
37
42
   })
38
43
% AUGMENTING FUNCTIONS: (Diffuse s)
39
44
  (type: [am = s]
51
56
 helium: "6-31++G**": [
52
57
  (type: [am = s]
53
58
   {exp coef:0} = {
54
 
           38.42163400       0.02376600
55
 
            5.77803000       0.15467900
56
 
            1.24177400       0.46963000
 
59
           38.421634000      0.02376600
 
60
            5.778030000      0.15467900
 
61
            1.241774000      0.46963000
57
62
   })
58
63
  (type: [am = s]
59
64
   {exp coef:0} = {
60
 
            0.29796400       1.00000000
 
65
            0.297964000      1.00000000
61
66
   })
62
67
 ]
63
68
%
65
70
 lithium: "6-31++G**": [
66
71
  (type: [am = s]
67
72
   {exp coef:0} = {
68
 
          642.41892000       0.00214260
69
 
           96.79851500       0.01620890
70
 
           22.09112100       0.07731560
71
 
            6.20107030       0.24578600
72
 
            1.93511770       0.47018900
73
 
            0.63673580       0.34547080
74
 
   })
75
 
  (type: [am = p am = s]
76
 
   {exp coef:1 coef:0} = {
77
 
            2.32491840      -0.03509170       0.00894150
78
 
            0.63243060      -0.19123280       0.14100950
79
 
            0.07905340       1.08398780       0.94536370
80
 
   })
81
 
  (type: [am = p am = s]
82
 
   {exp coef:1 coef:0} = {
83
 
            0.03596200       1.00000000       1.00000000
 
73
          642.418920000      0.00214260
 
74
           96.798515000      0.01620890
 
75
           22.091121000      0.07731560
 
76
            6.201070300      0.24578600
 
77
            1.935117700      0.47018900
 
78
            0.636735800      0.34547080
 
79
   })
 
80
  (type: [am = p am = s]
 
81
   {exp coef:1 coef:0} = {
 
82
            2.324918400     -0.03509170      0.00894150
 
83
            0.632430600     -0.19123280      0.14100950
 
84
            0.079053400      1.08398780      0.94536370
 
85
   })
 
86
  (type: [am = p am = s]
 
87
   {exp coef:1 coef:0} = {
 
88
            0.035962000      1.00000000      1.00000000
84
89
   })
85
90
% AUGMENTING FUNCTIONS: (Diffuse sp)
86
91
  (type: [am = p am = s]
98
103
 beryllium: "6-31++G**": [
99
104
  (type: [am = s]
100
105
   {exp coef:0} = {
101
 
         1264.58570000       0.00194480
102
 
          189.93681000       0.01483510
103
 
           43.15908900       0.07209060
104
 
           12.09866300       0.23715420
105
 
            3.80632320       0.46919870
106
 
            1.27289030       0.35652020
107
 
   })
108
 
  (type: [am = p am = s]
109
 
   {exp coef:1 coef:0} = {
110
 
            3.19646310      -0.11264870       0.05598020
111
 
            0.74781330      -0.22950640       0.26155060
112
 
            0.21996630       1.18691670       0.79397230
113
 
   })
114
 
  (type: [am = p am = s]
115
 
   {exp coef:1 coef:0} = {
116
 
            0.08230990       1.00000000       1.00000000
 
106
         1264.585700000      0.00194480
 
107
          189.936810000      0.01483510
 
108
           43.159089000      0.07209060
 
109
           12.098663000      0.23715420
 
110
            3.806323200      0.46919870
 
111
            1.272890300      0.35652020
 
112
   })
 
113
  (type: [am = p am = s]
 
114
   {exp coef:1 coef:0} = {
 
115
            3.196463100     -0.11264870      0.05598020
 
116
            0.747813300     -0.22950640      0.26155060
 
117
            0.219966300      1.18691670      0.79397230
 
118
   })
 
119
  (type: [am = p am = s]
 
120
   {exp coef:1 coef:0} = {
 
121
            0.082309900      1.00000000      1.00000000
117
122
   })
118
123
% AUGMENTING FUNCTIONS: (Diffuse sp)
119
124
  (type: [am = p am = s]
131
136
 boron: "6-31++G**": [
132
137
  (type: [am = s]
133
138
   {exp coef:0} = {
134
 
         2068.88230000       0.00186630
135
 
          310.64957000       0.01425150
136
 
           70.68303300       0.06955160
137
 
           19.86108000       0.23257290
138
 
            6.29930480       0.46707870
139
 
            2.12702700       0.36343140
140
 
   })
141
 
  (type: [am = p am = s]
142
 
   {exp coef:1 coef:0} = {
143
 
            4.72797100      -0.13039380       0.07459760
144
 
            1.19033770      -0.13078890       0.30784670
145
 
            0.35941170       1.13094440       0.74345680
146
 
   })
147
 
  (type: [am = p am = s]
148
 
   {exp coef:1 coef:0} = {
149
 
            0.12675120       1.00000000       1.00000000
 
139
         2068.882300000      0.00186630
 
140
          310.649570000      0.01425150
 
141
           70.683033000      0.06955160
 
142
           19.861080000      0.23257290
 
143
            6.299304800      0.46707870
 
144
            2.127027000      0.36343140
 
145
   })
 
146
  (type: [am = p am = s]
 
147
   {exp coef:1 coef:0} = {
 
148
            4.727971000     -0.13039380      0.07459760
 
149
            1.190337700     -0.13078890      0.30784670
 
150
            0.359411700      1.13094440      0.74345680
 
151
   })
 
152
  (type: [am = p am = s]
 
153
   {exp coef:1 coef:0} = {
 
154
            0.126751200      1.00000000      1.00000000
150
155
   })
151
156
% AUGMENTING FUNCTIONS: (Diffuse sp)
152
157
  (type: [am = p am = s]
164
169
 carbon: "6-31++G**": [
165
170
  (type: [am = s]
166
171
   {exp coef:0} = {
167
 
         3047.52490000       0.00183470
168
 
          457.36951000       0.01403730
169
 
          103.94869000       0.06884260
170
 
           29.21015500       0.23218440
171
 
            9.28666300       0.46794130
172
 
            3.16392700       0.36231200
173
 
   })
174
 
  (type: [am = p am = s]
175
 
   {exp coef:1 coef:0} = {
176
 
            7.86827240      -0.11933240       0.06899910
177
 
            1.88128850      -0.16085420       0.31642400
178
 
            0.54424930       1.14345640       0.74430830
179
 
   })
180
 
  (type: [am = p am = s]
181
 
   {exp coef:1 coef:0} = {
182
 
            0.16871440       1.00000000       1.00000000
 
172
         3047.524900000      0.00183470
 
173
          457.369510000      0.01403730
 
174
          103.948690000      0.06884260
 
175
           29.210155000      0.23218440
 
176
            9.286663000      0.46794130
 
177
            3.163927000      0.36231200
 
178
   })
 
179
  (type: [am = p am = s]
 
180
   {exp coef:1 coef:0} = {
 
181
            7.868272400     -0.11933240      0.06899910
 
182
            1.881288500     -0.16085420      0.31642400
 
183
            0.544249300      1.14345640      0.74430830
 
184
   })
 
185
  (type: [am = p am = s]
 
186
   {exp coef:1 coef:0} = {
 
187
            0.168714400      1.00000000      1.00000000
183
188
   })
184
189
% AUGMENTING FUNCTIONS: (Diffuse sp)
185
190
  (type: [am = p am = s]
196
201
 nitrogen: "6-31++G**": [
197
202
  (type: [am = s]
198
203
   {exp coef:0} = {
199
 
         4173.51100000       0.00183480
200
 
          627.45790000       0.01399500
201
 
          142.90210000       0.06858700
202
 
           40.23433000       0.23224100
203
 
           12.82021000       0.46907000
204
 
            4.39043700       0.36045500
205
 
   })
206
 
  (type: [am = p am = s]
207
 
   {exp coef:1 coef:0} = {
208
 
           11.62635800      -0.11496100       0.06758000
209
 
            2.71628000      -0.16911800       0.32390700
210
 
            0.77221800       1.14585200       0.74089500
211
 
   })
212
 
  (type: [am = p am = s]
213
 
   {exp coef:1 coef:0} = {
214
 
            0.21203130       1.00000000       1.00000000
 
204
         4173.511000000      0.00183480
 
205
          627.457900000      0.01399500
 
206
          142.902100000      0.06858700
 
207
           40.234330000      0.23224100
 
208
           12.820210000      0.46907000
 
209
            4.390437000      0.36045500
 
210
   })
 
211
  (type: [am = p am = s]
 
212
   {exp coef:1 coef:0} = {
 
213
           11.626358000     -0.11496100      0.06758000
 
214
            2.716280000     -0.16911800      0.32390700
 
215
            0.772218000      1.14585200      0.74089500
 
216
   })
 
217
  (type: [am = p am = s]
 
218
   {exp coef:1 coef:0} = {
 
219
            0.212031300      1.00000000      1.00000000
215
220
   })
216
221
% AUGMENTING FUNCTIONS: (Diffuse sp)
217
222
  (type: [am = p am = s]
228
233
 oxygen: "6-31++G**": [
229
234
  (type: [am = s]
230
235
   {exp coef:0} = {
231
 
         5484.67170000       0.00183110
232
 
          825.23495000       0.01395010
233
 
          188.04696000       0.06844510
234
 
           52.96450000       0.23271430
235
 
           16.89757000       0.47019300
236
 
            5.79963530       0.35852090
237
 
   })
238
 
  (type: [am = p am = s]
239
 
   {exp coef:1 coef:0} = {
240
 
           15.53961600      -0.11077750       0.07087430
241
 
            3.59993360      -0.14802630       0.33975280
242
 
            1.01376180       1.13076700       0.72715860
243
 
   })
244
 
  (type: [am = p am = s]
245
 
   {exp coef:1 coef:0} = {
246
 
            0.27000580       1.00000000       1.00000000
 
236
         5484.671700000      0.00183110
 
237
          825.234950000      0.01395010
 
238
          188.046960000      0.06844510
 
239
           52.964500000      0.23271430
 
240
           16.897570000      0.47019300
 
241
            5.799635300      0.35852090
 
242
   })
 
243
  (type: [am = p am = s]
 
244
   {exp coef:1 coef:0} = {
 
245
           15.539616000     -0.11077750      0.07087430
 
246
            3.599933600     -0.14802630      0.33975280
 
247
            1.013761800      1.13076700      0.72715860
 
248
   })
 
249
  (type: [am = p am = s]
 
250
   {exp coef:1 coef:0} = {
 
251
            0.270005800      1.00000000      1.00000000
247
252
   })
248
253
% AUGMENTING FUNCTIONS: (Diffuse sp)
249
254
  (type: [am = p am = s]
260
265
 fluorine: "6-31++G**": [
261
266
  (type: [am = s]
262
267
   {exp coef:0} = {
263
 
         7001.71309000       0.00181962
264
 
         1051.36609000       0.01391608
265
 
          239.28569000       0.06840532
266
 
           67.39744530       0.23318576
267
 
           21.51995730       0.47126744
268
 
            7.40310130       0.35661855
269
 
   })
270
 
  (type: [am = p am = s]
271
 
   {exp coef:1 coef:0} = {
272
 
           20.84795280      -0.10850698       0.07162872
273
 
            4.80830834      -0.14645166       0.34591210
274
 
            1.34406986       1.12868858       0.72246996
275
 
   })
276
 
  (type: [am = p am = s]
277
 
   {exp coef:1 coef:0} = {
278
 
            0.35815139       1.00000000       1.00000000
 
268
         7001.713090000      0.00181962
 
269
         1051.366090000      0.01391608
 
270
          239.285690000      0.06840532
 
271
           67.397445300      0.23318576
 
272
           21.519957300      0.47126744
 
273
            7.403101300      0.35661855
 
274
   })
 
275
  (type: [am = p am = s]
 
276
   {exp coef:1 coef:0} = {
 
277
           20.847952800     -0.10850698      0.07162872
 
278
            4.808308340     -0.14645166      0.34591210
 
279
            1.344069860      1.12868858      0.72246996
 
280
   })
 
281
  (type: [am = p am = s]
 
282
   {exp coef:1 coef:0} = {
 
283
            0.358151393      1.00000000      1.00000000
279
284
   })
280
285
% AUGMENTING FUNCTIONS: (Diffuse sp)
281
286
  (type: [am = p am = s]
292
297
 neon: "6-31++G**": [
293
298
  (type: [am = s]
294
299
   {exp coef:0} = {
295
 
         8425.85153000       0.00188435
296
 
         1268.51940000       0.01433690
297
 
          289.62141400       0.07010962
298
 
           81.85900400       0.23737327
299
 
           26.25150790       0.47300713
300
 
            9.09472051       0.34840124
301
 
   })
302
 
  (type: [am = p am = s]
303
 
   {exp coef:1 coef:0} = {
304
 
           26.53213100      -0.10711829       0.07190959
305
 
            6.10175501      -0.14616382       0.34951337
306
 
            1.69627153       1.12777350       0.71994051
307
 
   })
308
 
  (type: [am = p am = s]
309
 
   {exp coef:1 coef:0} = {
310
 
            0.44581870       1.00000000       1.00000000
 
300
         8425.851530000      0.00188435
 
301
         1268.519400000      0.01433690
 
302
          289.621414000      0.07010962
 
303
           81.859004000      0.23737327
 
304
           26.251507900      0.47300713
 
305
            9.094720510      0.34840124
 
306
   })
 
307
  (type: [am = p am = s]
 
308
   {exp coef:1 coef:0} = {
 
309
           26.532131000     -0.10711829      0.07190959
 
310
            6.101755010     -0.14616382      0.34951337
 
311
            1.696271530      1.12777350      0.71994051
 
312
   })
 
313
  (type: [am = p am = s]
 
314
   {exp coef:1 coef:0} = {
 
315
            0.445818700      1.00000000      1.00000000
311
316
   })
312
317
% AUGMENTING FUNCTIONS: (Diffuse sp)
313
318
  (type: [am = p am = s]
325
330
 sodium: "6-31++G**": [
326
331
  (type: [am = s]
327
332
   {exp coef:0} = {
328
 
         9993.20000000       0.00193770
329
 
         1499.89000000       0.01480700
330
 
          341.95100000       0.07270600
331
 
           94.67970000       0.25262900
332
 
           29.73450000       0.49324200
333
 
           10.00630000       0.31316900
334
 
   })
335
 
  (type: [am = p am = s]
336
 
   {exp coef:1 coef:0} = {
337
 
          150.96300000      -0.00354210       0.00500170
338
 
           35.58780000      -0.04395900       0.03551100
339
 
           11.16830000      -0.10975210       0.14282500
340
 
            3.90201000       0.18739800       0.33862000
341
 
            1.38177000       0.64669900       0.45157900
342
 
            0.46638200       0.30605800       0.27327100
343
 
   })
344
 
  (type: [am = p am = s]
345
 
   {exp coef:1 coef:0} = {
346
 
            0.49796600      -0.24850300      -0.02302300
347
 
            0.08435300      -0.13170400       0.95035900
348
 
            0.06663500       1.23352000       0.05985800
349
 
   })
350
 
  (type: [am = p am = s]
351
 
   {exp coef:1 coef:0} = {
352
 
            0.02595440       1.00000000       1.00000000
 
333
         9993.200000000      0.00193770
 
334
         1499.890000000      0.01480700
 
335
          341.951000000      0.07270600
 
336
           94.679700000      0.25262900
 
337
           29.734500000      0.49324200
 
338
           10.006300000      0.31316900
 
339
   })
 
340
  (type: [am = p am = s]
 
341
   {exp coef:1 coef:0} = {
 
342
          150.963000000     -0.00354210      0.00500170
 
343
           35.587800000     -0.04395900      0.03551100
 
344
           11.168300000     -0.10975210      0.14282500
 
345
            3.902010000      0.18739800      0.33862000
 
346
            1.381770000      0.64669900      0.45157900
 
347
            0.466382000      0.30605800      0.27327100
 
348
   })
 
349
  (type: [am = p am = s]
 
350
   {exp coef:1 coef:0} = {
 
351
            0.497966000     -0.24850300     -0.02302300
 
352
            0.084353000     -0.13170400      0.95035900
 
353
            0.066635000      1.23352000      0.05985800
 
354
   })
 
355
  (type: [am = p am = s]
 
356
   {exp coef:1 coef:0} = {
 
357
            0.025954400      1.00000000      1.00000000
353
358
   })
354
359
% AUGMENTING FUNCTIONS: (Diffuse sp)
355
360
  (type: [am = p am = s]
367
372
 magnesium: "6-31++G**": [
368
373
  (type: [am = s]
369
374
   {exp coef:0} = {
370
 
        11722.80000000       0.00197780
371
 
         1759.93000000       0.01511400
372
 
          400.84600000       0.07391100
373
 
          112.80700000       0.24919100
374
 
           35.99970000       0.48792800
375
 
           12.18280000       0.31966200
376
 
   })
377
 
  (type: [am = p am = s]
378
 
   {exp coef:1 coef:0} = {
379
 
          189.18000000      -0.00323720       0.00492810
380
 
           45.21190000      -0.04100800       0.03498900
381
 
           14.35630000      -0.11260000       0.14072500
382
 
            5.13886000       0.14863300       0.33364200
383
 
            1.90652000       0.61649700       0.44494000
384
 
            0.70588700       0.36482900       0.26925400
385
 
   })
386
 
  (type: [am = p am = s]
387
 
   {exp coef:1 coef:0} = {
388
 
            0.92934000      -0.21229000      -0.02241900
389
 
            0.26903500      -0.10798500       0.19227000
390
 
            0.11737900       1.17584000       0.84618100
391
 
   })
392
 
  (type: [am = p am = s]
393
 
   {exp coef:1 coef:0} = {
394
 
            0.04210610       1.00000000       1.00000000
 
375
        11722.800000000      0.00197780
 
376
         1759.930000000      0.01511400
 
377
          400.846000000      0.07391100
 
378
          112.807000000      0.24919100
 
379
           35.999700000      0.48792800
 
380
           12.182800000      0.31966200
 
381
   })
 
382
  (type: [am = p am = s]
 
383
   {exp coef:1 coef:0} = {
 
384
          189.180000000     -0.00323720      0.00492810
 
385
           45.211900000     -0.04100800      0.03498900
 
386
           14.356300000     -0.11260000      0.14072500
 
387
            5.138860000      0.14863300      0.33364200
 
388
            1.906520000      0.61649700      0.44494000
 
389
            0.705887000      0.36482900      0.26925400
 
390
   })
 
391
  (type: [am = p am = s]
 
392
   {exp coef:1 coef:0} = {
 
393
            0.929340000     -0.21229000     -0.02241900
 
394
            0.269035000     -0.10798500      0.19227000
 
395
            0.117379000      1.17584000      0.84618100
 
396
   })
 
397
  (type: [am = p am = s]
 
398
   {exp coef:1 coef:0} = {
 
399
            0.042106100      1.00000000      1.00000000
395
400
   })
396
401
% AUGMENTING FUNCTIONS: (Diffuse sp)
397
402
  (type: [am = p am = s]
409
414
 aluminum: "6-31++G**": [
410
415
  (type: [am = s]
411
416
   {exp coef:0} = {
412
 
        13983.10000000       0.00194267
413
 
         2098.75000000       0.01485990
414
 
          477.70500000       0.07284940
415
 
          134.36000000       0.24683000
416
 
           42.87090000       0.48725800
417
 
           14.51890000       0.32349600
418
 
   })
419
 
  (type: [am = p am = s]
420
 
   {exp coef:1 coef:0} = {
421
 
          239.66800000      -0.00292619       0.00460285
422
 
           57.44190000      -0.03740800       0.03319900
423
 
           18.28590000      -0.11448700       0.13628200
424
 
            6.59914000       0.11563500       0.33047600
425
 
            2.49049000       0.61259500       0.44914600
426
 
            0.94454000       0.39379900       0.26570400
427
 
   })
428
 
  (type: [am = p am = s]
429
 
   {exp coef:1 coef:0} = {
430
 
            1.27790000      -0.22760600      -0.01751300
431
 
            0.39759000       0.00144583       0.24453300
432
 
            0.16009500       1.09279000       0.80493400
433
 
   })
434
 
  (type: [am = p am = s]
435
 
   {exp coef:1 coef:0} = {
436
 
            0.05565770       1.00000000       1.00000000
 
417
        13983.100000000      0.00194267
 
418
         2098.750000000      0.01485990
 
419
          477.705000000      0.07284940
 
420
          134.360000000      0.24683000
 
421
           42.870900000      0.48725800
 
422
           14.518900000      0.32349600
 
423
   })
 
424
  (type: [am = p am = s]
 
425
   {exp coef:1 coef:0} = {
 
426
          239.668000000     -0.00292619      0.00460285
 
427
           57.441900000     -0.03740800      0.03319900
 
428
           18.285900000     -0.11448700      0.13628200
 
429
            6.599140000      0.11563500      0.33047600
 
430
            2.490490000      0.61259500      0.44914600
 
431
            0.944540000      0.39379900      0.26570400
 
432
   })
 
433
  (type: [am = p am = s]
 
434
   {exp coef:1 coef:0} = {
 
435
            1.277900000     -0.22760600     -0.01751300
 
436
            0.397590000      0.00144583      0.24453300
 
437
            0.160095000      1.09279000      0.80493400
 
438
   })
 
439
  (type: [am = p am = s]
 
440
   {exp coef:1 coef:0} = {
 
441
            0.055657700      1.00000000      1.00000000
437
442
   })
438
443
% AUGMENTING FUNCTIONS: (Diffuse sp)
439
444
  (type: [am = p am = s]
451
456
 silicon: "6-31++G**": [
452
457
  (type: [am = s]
453
458
   {exp coef:0} = {
454
 
        16115.90000000       0.00195948
455
 
         2425.58000000       0.01492880
456
 
          553.86700000       0.07284780
457
 
          156.34000000       0.24613000
458
 
           50.06830000       0.48591400
459
 
           17.01780000       0.32500200
460
 
   })
461
 
  (type: [am = p am = s]
462
 
   {exp coef:1 coef:0} = {
463
 
          292.71800000      -0.00278094       0.00443826
464
 
           69.87310000      -0.03571460       0.03266790
465
 
           22.33630000      -0.11498500       0.13472100
466
 
            8.15039000       0.09356340       0.32867800
467
 
            3.13458000       0.60301700       0.44964000
468
 
            1.22543000       0.41895900       0.26137200
469
 
   })
470
 
  (type: [am = p am = s]
471
 
   {exp coef:1 coef:0} = {
472
 
            1.72738000      -0.24463000      -0.01779510
473
 
            0.57292200       0.00431572       0.25353900
474
 
            0.22219200       1.09818000       0.80066900
475
 
   })
476
 
  (type: [am = p am = s]
477
 
   {exp coef:1 coef:0} = {
478
 
            0.07783690       1.00000000       1.00000000
 
459
        16115.900000000      0.00195948
 
460
         2425.580000000      0.01492880
 
461
          553.867000000      0.07284780
 
462
          156.340000000      0.24613000
 
463
           50.068300000      0.48591400
 
464
           17.017800000      0.32500200
 
465
   })
 
466
  (type: [am = p am = s]
 
467
   {exp coef:1 coef:0} = {
 
468
          292.718000000     -0.00278094      0.00443826
 
469
           69.873100000     -0.03571460      0.03266790
 
470
           22.336300000     -0.11498500      0.13472100
 
471
            8.150390000      0.09356340      0.32867800
 
472
            3.134580000      0.60301700      0.44964000
 
473
            1.225430000      0.41895900      0.26137200
 
474
   })
 
475
  (type: [am = p am = s]
 
476
   {exp coef:1 coef:0} = {
 
477
            1.727380000     -0.24463000     -0.01779510
 
478
            0.572922000      0.00431572      0.25353900
 
479
            0.222192000      1.09818000      0.80066900
 
480
   })
 
481
  (type: [am = p am = s]
 
482
   {exp coef:1 coef:0} = {
 
483
            0.077836900      1.00000000      1.00000000
479
484
   })
480
485
% AUGMENTING FUNCTIONS: (Diffuse sp)
481
486
  (type: [am = p am = s]
493
498
 phosphorus: "6-31++G**": [
494
499
  (type: [am = s]
495
500
   {exp coef:0} = {
496
 
        19413.30000000       0.00185160
497
 
         2909.42000000       0.01420620
498
 
          661.36400000       0.06999950
499
 
          185.75900000       0.24007900
500
 
           59.19430000       0.48476200
501
 
           20.03100000       0.33520000
502
 
   })
503
 
  (type: [am = p am = s]
504
 
   {exp coef:1 coef:0} = {
505
 
          339.47800000      -0.00278217       0.00456462
506
 
           81.01010000      -0.03604990       0.03369360
507
 
           25.87800000      -0.11663100       0.13975500
508
 
            9.45221000       0.09683280       0.33936200
509
 
            3.66566000       0.61441800       0.45092100
510
 
            1.46746000       0.40379800       0.23858600
511
 
   })
512
 
  (type: [am = p am = s]
513
 
   {exp coef:1 coef:0} = {
514
 
            2.15623000      -0.25292300      -0.01776530
515
 
            0.74899700       0.03285170       0.27405800
516
 
            0.28314500       1.08125000       0.78542100
517
 
   })
518
 
  (type: [am = p am = s]
519
 
   {exp coef:1 coef:0} = {
520
 
            0.09983170       1.00000000       1.00000000
 
501
        19413.300000000      0.00185160
 
502
         2909.420000000      0.01420620
 
503
          661.364000000      0.06999950
 
504
          185.759000000      0.24007900
 
505
           59.194300000      0.48476200
 
506
           20.031000000      0.33520000
 
507
   })
 
508
  (type: [am = p am = s]
 
509
   {exp coef:1 coef:0} = {
 
510
          339.478000000     -0.00278217      0.00456462
 
511
           81.010100000     -0.03604990      0.03369360
 
512
           25.878000000     -0.11663100      0.13975500
 
513
            9.452210000      0.09683280      0.33936200
 
514
            3.665660000      0.61441800      0.45092100
 
515
            1.467460000      0.40379800      0.23858600
 
516
   })
 
517
  (type: [am = p am = s]
 
518
   {exp coef:1 coef:0} = {
 
519
            2.156230000     -0.25292300     -0.01776530
 
520
            0.748997000      0.03285170      0.27405800
 
521
            0.283145000      1.08125000      0.78542100
 
522
   })
 
523
  (type: [am = p am = s]
 
524
   {exp coef:1 coef:0} = {
 
525
            0.099831700      1.00000000      1.00000000
521
526
   })
522
527
% AUGMENTING FUNCTIONS: (Diffuse sp)
523
528
  (type: [am = p am = s]
535
540
 sulfur: "6-31++G**": [
536
541
  (type: [am = s]
537
542
   {exp coef:0} = {
538
 
        21917.10000000       0.00186900
539
 
         3301.49000000       0.01423000
540
 
          754.14600000       0.06969600
541
 
          212.71100000       0.23848700
542
 
           67.98960000       0.48330700
543
 
           23.05150000       0.33807400
544
 
   })
545
 
  (type: [am = p am = s]
546
 
   {exp coef:1 coef:0} = {
547
 
          423.73500000      -0.00237670       0.00406100
548
 
          100.71000000      -0.03169300       0.03068100
549
 
           32.15990000      -0.11331700       0.13045200
550
 
           11.80790000       0.05609000       0.32720500
551
 
            4.63110000       0.59225500       0.45285100
552
 
            1.87025000       0.45500600       0.25604200
553
 
   })
554
 
  (type: [am = p am = s]
555
 
   {exp coef:1 coef:0} = {
556
 
            2.61584000      -0.25037400      -0.01451100
557
 
            0.92216700       0.06695700       0.31026300
558
 
            0.34128700       1.05451000       0.75448300
559
 
   })
560
 
  (type: [am = p am = s]
561
 
   {exp coef:1 coef:0} = {
562
 
            0.11716700       1.00000000       1.00000000
 
543
        21917.100000000      0.00186900
 
544
         3301.490000000      0.01423000
 
545
          754.146000000      0.06969600
 
546
          212.711000000      0.23848700
 
547
           67.989600000      0.48330700
 
548
           23.051500000      0.33807400
 
549
   })
 
550
  (type: [am = p am = s]
 
551
   {exp coef:1 coef:0} = {
 
552
          423.735000000     -0.00237670      0.00406100
 
553
          100.710000000     -0.03169300      0.03068100
 
554
           32.159900000     -0.11331700      0.13045200
 
555
           11.807900000      0.05609000      0.32720500
 
556
            4.631100000      0.59225500      0.45285100
 
557
            1.870250000      0.45500600      0.25604200
 
558
   })
 
559
  (type: [am = p am = s]
 
560
   {exp coef:1 coef:0} = {
 
561
            2.615840000     -0.25037400     -0.01451100
 
562
            0.922167000      0.06695700      0.31026300
 
563
            0.341287000      1.05451000      0.75448300
 
564
   })
 
565
  (type: [am = p am = s]
 
566
   {exp coef:1 coef:0} = {
 
567
            0.117167000      1.00000000      1.00000000
563
568
   })
564
569
% AUGMENTING FUNCTIONS: (Diffuse sp)
565
570
  (type: [am = p am = s]
577
582
 chlorine: "6-31++G**": [
578
583
  (type: [am = s]
579
584
   {exp coef:0} = {
580
 
        25180.10000000       0.00183300
581
 
         3780.35000000       0.01403400
582
 
          860.47400000       0.06909700
583
 
          242.14500000       0.23745200
584
 
           77.33490000       0.48303400
585
 
           26.24700000       0.33985600
586
 
   })
587
 
  (type: [am = p am = s]
588
 
   {exp coef:1 coef:0} = {
589
 
          491.76500000      -0.00229740       0.00398940
590
 
          116.98400000      -0.03071400       0.03031800
591
 
           37.41530000      -0.11252800       0.12988000
592
 
           13.78340000       0.04501600       0.32795100
593
 
            5.45215000       0.58935300       0.45352700
594
 
            2.22588000       0.46520600       0.25215400
595
 
   })
596
 
  (type: [am = p am = s]
597
 
   {exp coef:1 coef:0} = {
598
 
            3.18649000      -0.25183000      -0.01429900
599
 
            1.14427000       0.06158900       0.32357200
600
 
            0.42037700       1.06018000       0.74350700
601
 
   })
602
 
  (type: [am = p am = s]
603
 
   {exp coef:1 coef:0} = {
604
 
            0.14265700       1.00000000       1.00000000
 
585
        25180.100000000      0.00183300
 
586
         3780.350000000      0.01403400
 
587
          860.474000000      0.06909700
 
588
          242.145000000      0.23745200
 
589
           77.334900000      0.48303400
 
590
           26.247000000      0.33985600
 
591
   })
 
592
  (type: [am = p am = s]
 
593
   {exp coef:1 coef:0} = {
 
594
          491.765000000     -0.00229740      0.00398940
 
595
          116.984000000     -0.03071400      0.03031800
 
596
           37.415300000     -0.11252800      0.12988000
 
597
           13.783400000      0.04501600      0.32795100
 
598
            5.452150000      0.58935300      0.45352700
 
599
            2.225880000      0.46520600      0.25215400
 
600
   })
 
601
  (type: [am = p am = s]
 
602
   {exp coef:1 coef:0} = {
 
603
            3.186490000     -0.25183000     -0.01429900
 
604
            1.144270000      0.06158900      0.32357200
 
605
            0.420377000      1.06018000      0.74350700
 
606
   })
 
607
  (type: [am = p am = s]
 
608
   {exp coef:1 coef:0} = {
 
609
            0.142657000      1.00000000      1.00000000
605
610
   })
606
611
% AUGMENTING FUNCTIONS: (Diffuse sp)
607
612
  (type: [am = p am = s]
619
624
 argon: "6-31++G**": [
620
625
  (type: [am = s]
621
626
   {exp coef:0} = {
622
 
        28348.30000000       0.00182526
623
 
         4257.62000000       0.01396860
624
 
          969.85700000       0.06870730
625
 
          273.26300000       0.23620400
626
 
           87.36950000       0.48221400
627
 
           29.68670000       0.34204300
628
 
   })
629
 
  (type: [am = p am = s]
630
 
   {exp coef:1 coef:0} = {
631
 
          575.89100000      -0.00215972       0.00380665
632
 
          136.81600000      -0.02907750       0.02923050
633
 
           43.80980000      -0.11082700       0.12646700
634
 
           16.20940000       0.02769990       0.32351000
635
 
            6.46084000       0.57761300       0.45489600
636
 
            2.65114000       0.48868800       0.25663000
637
 
   })
638
 
  (type: [am = p am = s]
639
 
   {exp coef:1 coef:0} = {
640
 
            3.86028000      -0.25559200      -0.01591970
641
 
            1.41373000       0.03780660       0.32464600
642
 
            0.51664600       1.08056000       0.74399000
643
 
   })
644
 
  (type: [am = p am = s]
645
 
   {exp coef:1 coef:0} = {
646
 
            0.17388800       1.00000000       1.00000000
 
627
        28348.300000000      0.00182526
 
628
         4257.620000000      0.01396860
 
629
          969.857000000      0.06870730
 
630
          273.263000000      0.23620400
 
631
           87.369500000      0.48221400
 
632
           29.686700000      0.34204300
 
633
   })
 
634
  (type: [am = p am = s]
 
635
   {exp coef:1 coef:0} = {
 
636
          575.891000000     -0.00215972      0.00380665
 
637
          136.816000000     -0.02907750      0.02923050
 
638
           43.809800000     -0.11082700      0.12646700
 
639
           16.209400000      0.02769990      0.32351000
 
640
            6.460840000      0.57761300      0.45489600
 
641
            2.651140000      0.48868800      0.25663000
 
642
   })
 
643
  (type: [am = p am = s]
 
644
   {exp coef:1 coef:0} = {
 
645
            3.860280000     -0.25559200     -0.01591970
 
646
            1.413730000      0.03780660      0.32464600
 
647
            0.516646000      1.08056000      0.74399000
 
648
   })
 
649
  (type: [am = p am = s]
 
650
   {exp coef:1 coef:0} = {
 
651
            0.173888000      1.00000000      1.00000000
647
652
   })
648
653
% AUGMENTING FUNCTIONS: (Diffuse sp)
649
654
  (type: [am = p am = s]