← Back to branch summary

~ubuntu-branches/ubuntu/karmic/psicode/karmic

« back to all changes in this revision

Viewing changes to tests/scf-freq-first-3/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-freq-first-3/file11.ref
1
 
6-31G** SCF H2O                                             SCF       FIRST   
 
1
6-31G** SCF H2O Frequencies First 3                         SCF       FIRST   
2
2
    3      -76.0236112959
3
 
        8.0000000000        0.0000000000        0.0000000000       -0.1204909912
4
 
        1.0000000000        0.0000000000        1.4229708569        0.9561397346
5
 
        1.0000000000        0.0000000000       -1.4229708569        0.9561397346
 
3
        8.0000000000        0.0000000000       -0.0000000000       -0.1204909912
 
4
        1.0000000000       -0.0000000000        1.4229708569        0.9561397346
 
5
        1.0000000000       -0.0000000000       -1.4229708569        0.9561397346
6
6
                            0.0000000000        0.0000000000       -0.0019918113
7
7
                            0.0000000000        0.0008889569        0.0009959057
8
8
                            0.0000000000       -0.0008889569        0.0009959057
9
 
6-31G** SCF H2O                                             SCF       FIRST   
 
9
6-31G** SCF H2O Frequencies First 3                         SCF       FIRST   
10
10
    3      -76.0236112893
11
 
        8.0000000000        0.0000000000        0.0000000000       -0.1196545163
12
 
        1.0000000000        0.0000000000        1.4229708569        0.9495020024
13
 
        1.0000000000        0.0000000000       -1.4229708569        0.9495020024
 
11
        8.0000000000        0.0000000000       -0.0000000000       -0.1196545163
 
12
        1.0000000000       -0.0000000000        1.4229708569        0.9495020024
 
13
        1.0000000000       -0.0000000000       -1.4229708569        0.9495020024
14
14
                            0.0000000000        0.0000000000        0.0019970354
15
 
                            0.0000000000       -0.0008982267       -0.0009985177
 
15
                           -0.0000000000       -0.0008982267       -0.0009985177
16
16
                            0.0000000000        0.0008982267       -0.0009985177
17
 
6-31G** SCF H2O                                             SCF       FIRST   
 
17
6-31G** SCF H2O Frequencies First 3                         SCF       FIRST   
18
18
    3      -76.0236091106
19
19
        8.0000000000        0.0000000000       -0.0000000000       -0.1200727538
20
 
        1.0000000000        0.0000000000        1.4194490752        0.9528208685
21
 
        1.0000000000        0.0000000000       -1.4194490752        0.9528208685
 
20
        1.0000000000       -0.0000000000        1.4194490752        0.9528208685
 
21
        1.0000000000       -0.0000000000       -1.4194490752        0.9528208685
22
22
                            0.0000000000        0.0000000000        0.0016964266
23
 
                            0.0000000000       -0.0016801185       -0.0008482133
 
23
                           -0.0000000000       -0.0016801185       -0.0008482133
24
24
                            0.0000000000        0.0016801185       -0.0008482133
25
 
6-31G** SCF H2O                                             SCF       FIRST   
 
25
6-31G** SCF H2O Frequencies First 3                         SCF       FIRST   
26
26
    3      -76.0236091438
27
 
        8.0000000000        0.0000000000        0.0000000000       -0.1200727538
28
 
        1.0000000000        0.0000000000        1.4264926387        0.9528208685
29
 
        1.0000000000        0.0000000000       -1.4264926387        0.9528208685
 
27
        8.0000000000        0.0000000000       -0.0000000000       -0.1200727538
 
28
        1.0000000000       -0.0000000000        1.4264926387        0.9528208685
 
29
        1.0000000000       -0.0000000000       -1.4264926387        0.9528208685
30
30
                            0.0000000000        0.0000000000       -0.0016720529
31
31
                            0.0000000000        0.0016660108        0.0008360264
32
32
                            0.0000000000       -0.0016660108        0.0008360264
33
 
6-31G** SCF H2O                                             SCF       FIRST   
 
33
6-31G** SCF H2O Frequencies First 3                         SCF       FIRST   
34
34
    3      -76.0236064161
35
35
        8.0000000000        0.0000000000       -0.0003409369       -0.1200727538
36
 
        1.0000000000        0.0000000000        1.4256763153        0.9548607339
37
 
        1.0000000000        0.0000000000       -1.4202653986        0.9507810031
 
36
        1.0000000000       -0.0000000000        1.4256763153        0.9548607339
 
37
        1.0000000000       -0.0000000000       -1.4202653986        0.9507810031
38
38
                            0.0000000000       -0.0037533053        0.0000195266
39
39
                            0.0000000000        0.0018645008        0.0014052015
40
40
                            0.0000000000        0.0018888045       -0.0014247281