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  • Committer: Bazaar Package Importer
  • Author(s): Michael Banck, Michael Banck, Daniel Leidert
  • Date: 2009-02-23 00:12:02 UTC
  • mfrom: (1.1.2 upstream)
  • Revision ID: james.westby@ubuntu.com-20090223001202-rutldoy3dimfpesc
Tags: 3.4.0-1
* New upstream release.

[ Michael Banck ]
* debian/patches/01_DESTDIR.dpatch: Refreshed.
* debian/patches/02_FHS.dpatch: Removed, applied upstream.
* debian/patches/03_debian_docdir: Likewise.
* debian/patches/04_man.dpatch: Likewise.
* debian/patches/06_466828_fix_gcc_43_ftbfs.dpatch: Likewise.
* debian/patches/07_464867_move_executables: Fixed and refreshed.
* debian/patches/00list: Adjusted.
* debian/control: Improved description.
* debian/patches-held: Removed.
* debian/rules (install/psi3): Do not ship the ruby bindings for now.

[ Daniel Leidert ]
* debian/rules: Fix txtdir via DEB_MAKE_INSTALL_TARGET.
* debian/patches/01_DESTDIR.dpatch: Refreshed.

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D2d conformation of C2H4 dimer                              MP2       FIRST   
 
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D2d conformation of C2H4 dimer                              MP2       FIRST   
 
54
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D2d conformation of C2H4 dimer                              MP2       FIRST   
 
80
   12     -156.4211412768
 
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105
D2d conformation of C2H4 dimer                              MP2       FIRST   
 
106
   12     -156.4211414957
 
107
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131
D2d conformation of C2H4 dimer                              MP2       FIRST   
 
132
   12     -156.4211415242
 
133
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150
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156
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157
D2d conformation of C2H4 dimer                              MP2       FIRST   
 
158
   12     -156.4211415706
 
159
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167
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168
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182
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183
D2d conformation of C2H4 dimer                              MP2       FIRST   
 
184
   12     -156.4211415916
 
185
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                            0.0000000000        0.0000065823        0.0000193604
 
208
                            0.0000000000       -0.0000065823        0.0000193604
 
209
D2d conformation of C2H4 dimer                              MP2       FIRST   
 
210
   12     -156.4211415957
 
211
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212
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214
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        1.0000000000       -2.3842427595        0.0000000000       -1.8704583340
 
217
        1.0000000000        0.0000000000       -2.3842427595        1.8704583340
 
218
        6.0000000000        0.0000000000       -1.2921442731        3.6247401544
 
219
        6.0000000000        0.0000000000        1.2921442731        3.6247401544
 
220
        1.0000000000        0.0000000000        2.3842427595        1.8704583340
 
221
        1.0000000000        0.0000000000        2.3680868493        5.3900116803
 
222
        1.0000000000        0.0000000000       -2.3680868493        5.3900116803
 
223
                           -0.0000080115        0.0000000000       -0.0000155395
 
224
                            0.0000001859        0.0000000000        0.0000062214
 
225
                           -0.0000001859        0.0000000000        0.0000062214
 
226
                            0.0000080115        0.0000000000       -0.0000155395
 
227
                            0.0000051094        0.0000000000        0.0000086428
 
228
                           -0.0000051094        0.0000000000        0.0000086428
 
229
                            0.0000000000       -0.0000051094       -0.0000086428
 
230
                            0.0000000000        0.0000001859       -0.0000062214
 
231
                            0.0000000000       -0.0000001859       -0.0000062214
 
232
                            0.0000000000        0.0000051094       -0.0000086428
 
233
                            0.0000000000        0.0000080115        0.0000155395
 
234
                            0.0000000000       -0.0000080115        0.0000155395
 
235
D2d conformation of C2H4 dimer                              MP2       FIRST   
 
236
   12     -156.4211415976
 
237
        1.0000000000       -2.3680849300        0.0000000000       -5.3896442423
 
238
        6.0000000000       -1.2921355094        0.0000000000       -3.6243947683
 
239
        6.0000000000        1.2921355094        0.0000000000       -3.6243947683
 
240
        1.0000000000        2.3680849300        0.0000000000       -5.3896442423
 
241
        1.0000000000        2.3842454430        0.0000000000       -1.8701339263
 
242
        1.0000000000       -2.3842454430        0.0000000000       -1.8701339263
 
243
        1.0000000000        0.0000000000       -2.3842454430        1.8701339263
 
244
        6.0000000000        0.0000000000       -1.2921355094        3.6243947683
 
245
        6.0000000000        0.0000000000        1.2921355094        3.6243947683
 
246
        1.0000000000        0.0000000000        2.3842454430        1.8701339263
 
247
        1.0000000000        0.0000000000        2.3680849300        5.3896442423
 
248
        1.0000000000        0.0000000000       -2.3680849300        5.3896442423
 
249
                           -0.0000063091        0.0000000000       -0.0000098702
 
250
                            0.0000064712        0.0000000000        0.0000051999
 
251
                           -0.0000064712        0.0000000000        0.0000051999
 
252
                            0.0000063091        0.0000000000       -0.0000098702
 
253
                            0.0000040583        0.0000000000        0.0000048560
 
254
                           -0.0000040583        0.0000000000        0.0000048560
 
255
                            0.0000000000       -0.0000040583       -0.0000048560
 
256
                            0.0000000000        0.0000064712       -0.0000051999
 
257
                            0.0000000000       -0.0000064712       -0.0000051999
 
258
                            0.0000000000        0.0000040583       -0.0000048560
 
259
                            0.0000000000        0.0000063091        0.0000098702
 
260
                            0.0000000000       -0.0000063091        0.0000098702
 
261
D2d conformation of C2H4 dimer                              MP2       FIRST   
 
262
   12     -156.4211415981
 
263
        1.0000000000       -2.3680812879        0.0000000000       -5.3895416701
 
264
        6.0000000000       -1.2921325294        0.0000000000       -3.6243053250
 
265
        6.0000000000        1.2921325294        0.0000000000       -3.6243053250
 
266
        1.0000000000        2.3680812879        0.0000000000       -5.3895416701
 
267
        1.0000000000        2.3842353867        0.0000000000       -1.8700478886
 
268
        1.0000000000       -2.3842353867        0.0000000000       -1.8700478886
 
269
        1.0000000000        0.0000000000       -2.3842353867        1.8700478886
 
270
        6.0000000000        0.0000000000       -1.2921325294        3.6243053250
 
271
        6.0000000000        0.0000000000        1.2921325294        3.6243053250
 
272
        1.0000000000        0.0000000000        2.3842353867        1.8700478886
 
273
        1.0000000000        0.0000000000        2.3680812879        5.3895416701
 
274
        1.0000000000        0.0000000000       -2.3680812879        5.3895416701
 
275
                           -0.0000043339        0.0000000000       -0.0000062135
 
276
                            0.0000066023        0.0000000000        0.0000036101
 
277
                           -0.0000066023        0.0000000000        0.0000036101
 
278
                            0.0000043339        0.0000000000       -0.0000062135
 
279
                            0.0000027426        0.0000000000        0.0000030189
 
280
                           -0.0000027426        0.0000000000        0.0000030189
 
281
                            0.0000000000       -0.0000027426       -0.0000030189
 
282
                            0.0000000000        0.0000066023       -0.0000036101
 
283
                            0.0000000000       -0.0000066023       -0.0000036101
 
284
                            0.0000000000        0.0000027426       -0.0000030189
 
285
                            0.0000000000        0.0000043339        0.0000062135
 
286
                            0.0000000000       -0.0000043339        0.0000062135
 
287
D2d conformation of C2H4 dimer                              MP2       FIRST   
 
288
   12     -156.4211415983
 
289
        1.0000000000       -2.3680746226        0.0000000000       -5.3894736136
 
290
        6.0000000000       -1.2921314577        0.0000000000       -3.6242469279
 
291
        6.0000000000        1.2921314577        0.0000000000       -3.6242469279
 
292
        1.0000000000        2.3680746226        0.0000000000       -5.3894736136
 
293
        1.0000000000        2.3842267124        0.0000000000       -1.8699921698
 
294
        1.0000000000       -2.3842267124        0.0000000000       -1.8699921698
 
295
        1.0000000000        0.0000000000       -2.3842267124        1.8699921698
 
296
        6.0000000000        0.0000000000       -1.2921314577        3.6242469279
 
297
        6.0000000000        0.0000000000        1.2921314577        3.6242469279
 
298
        1.0000000000        0.0000000000        2.3842267124        1.8699921698
 
299
        1.0000000000        0.0000000000        2.3680746226        5.3894736136
 
300
        1.0000000000        0.0000000000       -2.3680746226        5.3894736136
 
301
                           -0.0000021854        0.0000000000       -0.0000028478
 
302
                            0.0000045343        0.0000000000        0.0000020669
 
303
                           -0.0000045343        0.0000000000        0.0000020669
 
304
                            0.0000021854        0.0000000000       -0.0000028478
 
305
                            0.0000013820        0.0000000000        0.0000013435
 
306
                           -0.0000013820        0.0000000000        0.0000013435
 
307
                            0.0000000000       -0.0000013820       -0.0000013435
 
308
                            0.0000000000        0.0000045343       -0.0000020669
 
309
                            0.0000000000       -0.0000045343       -0.0000020669
 
310
                            0.0000000000        0.0000013820       -0.0000013435
 
311
                            0.0000000000        0.0000021854        0.0000028478
 
312
                            0.0000000000       -0.0000021854        0.0000028478
 
313
D2d conformation of C2H4 dimer                              MP2       FIRST   
 
314
   12     -156.4211415984
 
315
        1.0000000000       -2.3680723508        0.0000000000       -5.3894654283
 
316
        6.0000000000       -1.2921318957        0.0000000000       -3.6242413931
 
317
        6.0000000000        1.2921318957        0.0000000000       -3.6242413931
 
318
        1.0000000000        2.3680723508        0.0000000000       -5.3894654283
 
319
        1.0000000000        2.3842232637        0.0000000000       -1.8699864773
 
320
        1.0000000000       -2.3842232637        0.0000000000       -1.8699864773
 
321
        1.0000000000        0.0000000000       -2.3842232637        1.8699864773
 
322
        6.0000000000        0.0000000000       -1.2921318957        3.6242413931
 
323
        6.0000000000        0.0000000000        1.2921318957        3.6242413931
 
324
        1.0000000000        0.0000000000        2.3842232637        1.8699864773
 
325
        1.0000000000        0.0000000000        2.3680723508        5.3894654283
 
326
        1.0000000000        0.0000000000       -2.3680723508        5.3894654283
 
327
                           -0.0000014143        0.0000000000       -0.0000017974
 
328
                            0.0000029154        0.0000000000        0.0000015048
 
329
                           -0.0000029154        0.0000000000        0.0000015048
 
330
                            0.0000014143        0.0000000000       -0.0000017974
 
331
                            0.0000008857        0.0000000000        0.0000008693
 
332
                           -0.0000008857        0.0000000000        0.0000008693
 
333
                            0.0000000000       -0.0000008857       -0.0000008693
 
334
                            0.0000000000        0.0000029154       -0.0000015048
 
335
                            0.0000000000       -0.0000029154       -0.0000015048
 
336
                            0.0000000000        0.0000008857       -0.0000008693
 
337
                            0.0000000000        0.0000014143        0.0000017974
 
338
                            0.0000000000       -0.0000014143        0.0000017974
 
339
D2d conformation of C2H4 dimer                              MP2       FIRST   
 
340
   12     -156.4211415985
 
341
        1.0000000000       -2.3680699149        0.0000000000       -5.3894586578
 
342
        6.0000000000       -1.2921324976        0.0000000000       -3.6242381570
 
343
        6.0000000000        1.2921324976        0.0000000000       -3.6242381570
 
344
        1.0000000000        2.3680699149        0.0000000000       -5.3894586578
 
345
        1.0000000000        2.3842169680        0.0000000000       -1.8699816471
 
346
        1.0000000000       -2.3842169680        0.0000000000       -1.8699816471
 
347
        1.0000000000        0.0000000000       -2.3842169680        1.8699816471
 
348
        6.0000000000        0.0000000000       -1.2921324976        3.6242381570
 
349
        6.0000000000        0.0000000000        1.2921324976        3.6242381570
 
350
        1.0000000000        0.0000000000        2.3842169680        1.8699816471
 
351
        1.0000000000        0.0000000000        2.3680699149        5.3894586578
 
352
        1.0000000000        0.0000000000       -2.3680699149        5.3894586578
 
353
                           -0.0000004165        0.0000000000       -0.0000005270
 
354
                            0.0000007820        0.0000000000        0.0000007464
 
355
                           -0.0000007820        0.0000000000        0.0000007464
 
356
                            0.0000004165        0.0000000000       -0.0000005270
 
357
                            0.0000001818        0.0000000000        0.0000003686
 
358
                           -0.0000001818        0.0000000000        0.0000003686
 
359
                            0.0000000000       -0.0000001818       -0.0000003686
 
360
                            0.0000000000        0.0000007820       -0.0000007464
 
361
                            0.0000000000       -0.0000007820       -0.0000007464
 
362
                            0.0000000000        0.0000001818       -0.0000003686
 
363
                            0.0000000000        0.0000004165        0.0000005270
 
364
                            0.0000000000       -0.0000004165        0.0000005270
 
365
D2d conformation of C2H4 dimer                              MP2       FIRST   
 
366
   12     -156.4211415985
 
367
        1.0000000000       -2.3680729192        0.0000000000       -5.3894725576
 
368
        6.0000000000       -1.2921328587        0.0000000000       -3.6242539251
 
369
        6.0000000000        1.2921328587        0.0000000000       -3.6242539251
 
370
        1.0000000000        2.3680729192        0.0000000000       -5.3894725576
 
371
        1.0000000000        2.3842109448        0.0000000000       -1.8699930127
 
372
        1.0000000000       -2.3842109448        0.0000000000       -1.8699930127
 
373
        1.0000000000        0.0000000000       -2.3842109448        1.8699930127
 
374
        6.0000000000        0.0000000000       -1.2921328587        3.6242539251
 
375
        6.0000000000        0.0000000000        1.2921328587        3.6242539251
 
376
        1.0000000000        0.0000000000        2.3842109448        1.8699930127
 
377
        1.0000000000        0.0000000000        2.3680729192        5.3894725576
 
378
        1.0000000000        0.0000000000       -2.3680729192        5.3894725576
 
379
                           -0.0000003661        0.0000000000       -0.0000005385
 
380
                            0.0000002517        0.0000000000        0.0000004895
 
381
                           -0.0000002517        0.0000000000        0.0000004895
 
382
                            0.0000003661        0.0000000000       -0.0000005385
 
383
                           -0.0000000275        0.0000000000        0.0000006070
 
384
                            0.0000000275        0.0000000000        0.0000006070
 
385
                            0.0000000000        0.0000000275       -0.0000006070
 
386
                            0.0000000000        0.0000002517       -0.0000004895
 
387
                            0.0000000000       -0.0000002517       -0.0000004895
 
388
                            0.0000000000       -0.0000000275       -0.0000006070
 
389
                            0.0000000000        0.0000003661        0.0000005385
 
390
                            0.0000000000       -0.0000003661        0.0000005385
 
391
D2d conformation of C2H4 dimer                              MP2       FIRST   
 
392
   12     -156.4211415985
 
393
        1.0000000000       -2.3680771169        0.0000000000       -5.3895492831
 
394
        6.0000000000       -1.2921337969        0.0000000000       -3.6243310240
 
395
        6.0000000000        1.2921337969        0.0000000000       -3.6243310240
 
396
        1.0000000000        2.3680771169        0.0000000000       -5.3895492831
 
397
        1.0000000000        2.3842030733        0.0000000000       -1.8700629198
 
398
        1.0000000000       -2.3842030733        0.0000000000       -1.8700629198
 
399
        1.0000000000        0.0000000000       -2.3842030733        1.8700629198
 
400
        6.0000000000        0.0000000000       -1.2921337969        3.6243310240
 
401
        6.0000000000        0.0000000000        1.2921337969        3.6243310240
 
402
        1.0000000000        0.0000000000        2.3842030733        1.8700629198
 
403
        1.0000000000        0.0000000000        2.3680771169        5.3895492831
 
404
        1.0000000000        0.0000000000       -2.3680771169        5.3895492831
 
405
                           -0.0000005210        0.0000000000       -0.0000011395
 
406
                           -0.0000006199        0.0000000000        0.0000003595
 
407
                            0.0000006199        0.0000000000        0.0000003595
 
408
                            0.0000005210        0.0000000000       -0.0000011395
 
409
                           -0.0000001936        0.0000000000        0.0000011550
 
410
                            0.0000001936        0.0000000000        0.0000011550
 
411
                            0.0000000000        0.0000001936       -0.0000011550
 
412
                            0.0000000000       -0.0000006199       -0.0000003595
 
413
                            0.0000000000        0.0000006199       -0.0000003595
 
414
                            0.0000000000       -0.0000001936       -0.0000011550
 
415
                            0.0000000000        0.0000005210        0.0000011395
 
416
                            0.0000000000       -0.0000005210        0.0000011395
 
417
D2d conformation of C2H4 dimer                              MP2       FIRST   
 
418
   12     -156.4211415986
 
419
        1.0000000000       -2.3680788562        0.0000000000       -5.3896335765
 
420
        6.0000000000       -1.2921342182        0.0000000000       -3.6244171831
 
421
        6.0000000000        1.2921342182        0.0000000000       -3.6244171831
 
422
        1.0000000000        2.3680788562        0.0000000000       -5.3896335765
 
423
        1.0000000000        2.3842002406        0.0000000000       -1.8701473052
 
424
        1.0000000000       -2.3842002406        0.0000000000       -1.8701473052
 
425
        1.0000000000        0.0000000000       -2.3842002406        1.8701473052
 
426
        6.0000000000        0.0000000000       -1.2921342182        3.6244171831
 
427
        6.0000000000        0.0000000000        1.2921342182        3.6244171831
 
428
        1.0000000000        0.0000000000        2.3842002406        1.8701473052
 
429
        1.0000000000        0.0000000000        2.3680788562        5.3896335765
 
430
        1.0000000000        0.0000000000       -2.3680788562        5.3896335765
 
431
                           -0.0000003598        0.0000000000       -0.0000008887
 
432
                           -0.0000014488        0.0000000000        0.0000000902
 
433
                            0.0000014488        0.0000000000        0.0000000902
 
434
                            0.0000003598        0.0000000000       -0.0000008887
 
435
                           -0.0000003375        0.0000000000        0.0000009551
 
436
                            0.0000003375        0.0000000000        0.0000009551
 
437
                            0.0000000000        0.0000003375       -0.0000009551
 
438
                            0.0000000000       -0.0000014488       -0.0000000902
 
439
                            0.0000000000        0.0000014488       -0.0000000902
 
440
                            0.0000000000       -0.0000003375       -0.0000009551
 
441
                            0.0000000000        0.0000003598        0.0000008887
 
442
                            0.0000000000       -0.0000003598        0.0000008887
 
443
D2d conformation of C2H4 dimer                              MP2       FIRST   
 
444
   12     -156.4211415986
 
445
        1.0000000000       -2.3680770911        0.0000000000       -5.3896846584
 
446
        6.0000000000       -1.2921337198        0.0000000000       -3.6244684712
 
447
        6.0000000000        1.2921337198        0.0000000000       -3.6244684712
 
448
        1.0000000000        2.3680770911        0.0000000000       -5.3896846584
 
449
        1.0000000000        2.3842035202        0.0000000000       -1.8702016358
 
450
        1.0000000000       -2.3842035202        0.0000000000       -1.8702016358
 
451
        1.0000000000        0.0000000000       -2.3842035202        1.8702016358
 
452
        6.0000000000        0.0000000000       -1.2921337198        3.6244684712
 
453
        6.0000000000        0.0000000000        1.2921337198        3.6244684712
 
454
        1.0000000000        0.0000000000        2.3842035202        1.8702016358
 
455
        1.0000000000        0.0000000000        2.3680770911        5.3896846584
 
456
        1.0000000000        0.0000000000       -2.3680770911        5.3896846584
 
457
                           -0.0000002332        0.0000000000       -0.0000005653
 
458
                           -0.0000011118        0.0000000000        0.0000000429
 
459
                            0.0000011118        0.0000000000        0.0000000429
 
460
                            0.0000002332        0.0000000000       -0.0000005653
 
461
                           -0.0000002510        0.0000000000        0.0000005398
 
462
                            0.0000002510        0.0000000000        0.0000005398
 
463
                            0.0000000000        0.0000002510       -0.0000005398
 
464
                            0.0000000000       -0.0000011118       -0.0000000429
 
465
                            0.0000000000        0.0000011118       -0.0000000429
 
466
                            0.0000000000       -0.0000002510       -0.0000005398
 
467
                            0.0000000000        0.0000002332        0.0000005653
 
468
                            0.0000000000       -0.0000002332        0.0000005653
 
469
D2d conformation of C2H4 dimer                              MP2       FIRST   
 
470
   12     -156.4211415987
 
471
        1.0000000000       -2.3680749179        0.0000000000       -5.3897026122
 
472
        6.0000000000       -1.2921331374        0.0000000000       -3.6244861956
 
473
        6.0000000000        1.2921331374        0.0000000000       -3.6244861956
 
474
        1.0000000000        2.3680749179        0.0000000000       -5.3897026122
 
475
        1.0000000000        2.3842069570        0.0000000000       -1.8702224264
 
476
        1.0000000000       -2.3842069570        0.0000000000       -1.8702224264
 
477
        1.0000000000        0.0000000000       -2.3842069570        1.8702224264
 
478
        6.0000000000        0.0000000000       -1.2921331374        3.6244861956
 
479
        6.0000000000        0.0000000000        1.2921331374        3.6244861956
 
480
        1.0000000000        0.0000000000        2.3842069570        1.8702224264
 
481
        1.0000000000        0.0000000000        2.3680749179        5.3897026122
 
482
        1.0000000000        0.0000000000       -2.3680749179        5.3897026122
 
483
                           -0.0000001325        0.0000000000       -0.0000003105
 
484
                           -0.0000005904        0.0000000000        0.0000000363
 
485
                            0.0000005904        0.0000000000        0.0000000363
 
486
                            0.0000001325        0.0000000000       -0.0000003105
 
487
                           -0.0000001504        0.0000000000        0.0000002388
 
488
                            0.0000001504        0.0000000000        0.0000002388
 
489
                            0.0000000000        0.0000001504       -0.0000002388
 
490
                            0.0000000000       -0.0000005904       -0.0000000363
 
491
                            0.0000000000        0.0000005904       -0.0000000363
 
492
                            0.0000000000       -0.0000001504       -0.0000002388
 
493
                            0.0000000000        0.0000001325        0.0000003105
 
494
                            0.0000000000       -0.0000001325        0.0000003105