← Back to branch summary

~ubuntu-branches/ubuntu/quantal/psicode/quantal

« back to all changes in this revision

Viewing changes to tests/scf-opt-numer/file11.ref

  • 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.

Show diffs side-by-side

added added

removed removed

Lines of Context:
tests/scf-opt-numer/file11.ref
1
1
6-31G** SCF H2O                                             SCF       NONE    
2
2
    3      -76.0172965718
3
 
        8.0000000000       -0.0000000000       -0.0000000000       -0.1315101651
4
 
        1.0000000000        0.0000000000        1.4799409967        1.0435808775
5
 
        1.0000000000        0.0000000000       -1.4799409967        1.0435808775
6
 
                           -0.0000000000       -0.0000000000       -0.0699052522
7
 
                            0.0000000000        0.0417238322        0.0349526261
8
 
                            0.0000000000       -0.0417238322        0.0349526261
 
3
        8.0000000000        0.0000000000        0.0000000000       -0.1315101651
 
4
        1.0000000000       -0.0000000000        1.4799409967        1.0435808775
 
5
        1.0000000000       -0.0000000000       -1.4799409967        1.0435808775
 
6
                            0.0000000000        0.0000000000       -0.0699052522
 
7
                           -0.0000000000        0.0417238322        0.0349526261
 
8
                           -0.0000000000       -0.0417238322        0.0349526261
9
9
6-31G** SCF H2O                                             SCF       NONE    
10
10
    3      -76.0234753809
11
11
        8.0000000000        0.0000000000        0.0000000000       -0.1222531729
12
 
        1.0000000000        0.0000000000        1.3998478196        0.9701232855
13
 
        1.0000000000        0.0000000000       -1.3998478196        0.9701232855
14
 
                           -0.0000000000        0.0000000000        0.0006747291
 
12
        1.0000000000        0.0000000000        1.3998478197        0.9701232854
 
13
        1.0000000000        0.0000000000       -1.3998478197        0.9701232854
 
14
                           -0.0000000000       -0.0000000000        0.0006747291
15
15
                           -0.0000000000       -0.0063260530       -0.0003373646
16
16
                           -0.0000000000        0.0063260530       -0.0003373646
17
17
6-31G** SCF H2O                                             SCF       NONE    
27
27
        8.0000000000        0.0000000000        0.0000000000       -0.1200522936
28
28
        1.0000000000        0.0000000000        1.4230584585        0.9526585095
29
29
        1.0000000000        0.0000000000       -1.4230584585        0.9526585095
30
 
                           -0.0000000000        0.0000000000        0.0000725476
 
30
                           -0.0000000000       -0.0000000000        0.0000725476
31
31
                           -0.0000000000       -0.0000171987       -0.0000362738
32
32
                           -0.0000000000        0.0000171987       -0.0000362738
33
33
6-31G** SCF H2O                                             SCF       NONE    
34
34
    3      -76.0236150185
35
35
        8.0000000000        0.0000000000        0.0000000000       -0.1200762771
36
 
        1.0000000000        0.0000000000        1.4229920725        0.9528488277
37
 
        1.0000000000        0.0000000000       -1.4229920725        0.9528488277
 
36
        1.0000000000        0.0000000000        1.4229920725        0.9528488276
 
37
        1.0000000000        0.0000000000       -1.4229920725        0.9528488276
38
38
                           -0.0000000000       -0.0000000000       -0.0000100665
39
 
                           -0.0000000000        0.0000025094        0.0000050333
40
 
                           -0.0000000000       -0.0000025094        0.0000050333
 
39
                           -0.0000000000        0.0000025094        0.0000050332
 
40
                           -0.0000000000       -0.0000025094        0.0000050332
41
41
6-31G** SCF H2O                                             SCF       NONE    
42
42
    3      -76.0236150188
43
43
        8.0000000000        0.0000000000        0.0000000000       -0.1200733966
44
 
        1.0000000000        0.0000000000        1.4229997457        0.9528259699
45
 
        1.0000000000        0.0000000000       -1.4229997457        0.9528259699
 
44
        1.0000000000        0.0000000000        1.4229997458        0.9528259699
 
45
        1.0000000000        0.0000000000       -1.4229997458        0.9528259699
46
46
                           -0.0000000000       -0.0000000000       -0.0000000003
47
47
                           -0.0000000000        0.0000000003        0.0000000002
48
48
                           -0.0000000000       -0.0000000003        0.0000000002