← Back to branch summary

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

« back to all changes in this revision

Viewing changes to tests/scf-opt3/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-opt3/file11.ref
4
4
        1.0000000000       -0.0000000000        0.0000000000       -1.8897259886
5
5
        1.0000000000        0.0000000000        1.6365507123        0.9448629943
6
6
        1.0000000000       -0.0000000000       -1.6365507123        0.9448629943
7
 
                            0.0000000000        0.0000000000       -0.0000000000
 
7
                            0.0000000000        0.0000000000        0.0000000000
8
8
                            0.0000000000        0.0000000000        0.1562531327
9
 
                           -0.0000000000       -0.1353191823       -0.0781265664
 
9
                            0.0000000000       -0.1353191823       -0.0781265664
10
10
                            0.0000000000        0.1353191823       -0.0781265664
11
11
DZP RHF optimization of BH3                                 SCF       FIRST   
12
12
    4      -26.3916177665
14
14
        1.0000000000        0.0000000000        0.0000000000       -2.2173807647
15
15
        1.0000000000        0.0000000000        1.9203080721        1.1086903824
16
16
        1.0000000000        0.0000000000       -1.9203080721        1.1086903824
17
 
                            0.0000000000        0.0000000000       -0.0000000000
 
17
                            0.0000000000        0.0000000000        0.0000000000
18
18
                            0.0000000000        0.0000000000        0.0102659231
19
19
                            0.0000000000       -0.0088905502       -0.0051329615
20
20
                            0.0000000000        0.0088905502       -0.0051329615
21
21
DZP RHF optimization of BH3                                 SCF       FIRST   
22
22
    4      -26.3920993728
23
 
        5.0000000000        0.0000000000        0.0000000000        0.0000000000
 
23
        5.0000000000        0.0000000000        0.0000000000       -0.0000000000
24
24
        1.0000000000        0.0000000000        0.0000000000       -2.2404216787
25
25
        1.0000000000        0.0000000000        1.9402620889        1.1202108393
26
26
        1.0000000000        0.0000000000       -1.9402620889        1.1202108393
27
 
                            0.0000000000        0.0000000000       -0.0000000000
 
27
                            0.0000000000        0.0000000000        0.0000000000
28
28
                            0.0000000000        0.0000000000        0.0037303534
29
29
                            0.0000000000       -0.0032305808       -0.0018651767
30
30
                            0.0000000000        0.0032305808       -0.0018651767
31
31
DZP RHF optimization of BH3                                 SCF       FIRST   
32
32
    4      -26.3921757821
33
 
        5.0000000000        0.0000000000        0.0000000000        0.0000000000
 
33
        5.0000000000        0.0000000000        0.0000000000       -0.0000000000
34
34
        1.0000000000        0.0000000000        0.0000000000       -2.2535729040
35
35
        1.0000000000        0.0000000000        1.9516513842        1.1267864520
36
36
        1.0000000000        0.0000000000       -1.9516513842        1.1267864520
37
 
                            0.0000000000        0.0000000000        0.0000000000
 
37
                            0.0000000000        0.0000000000       -0.0000000000
38
38
                            0.0000000000        0.0000000000        0.0001622217
39
 
                            0.0000000000       -0.0001404881       -0.0000811109
40
 
                            0.0000000000        0.0001404881       -0.0000811109
 
39
                            0.0000000000       -0.0001404881       -0.0000811108
 
40
                            0.0000000000        0.0001404881       -0.0000811108
41
41
DZP RHF optimization of BH3                                 SCF       FIRST   
42
42
    4      -26.3921759300
43
 
        5.0000000000        0.0000000000        0.0000000000        0.0000000000
44
 
        1.0000000000        0.0000000000        0.0000000000       -2.2541708119
45
 
        1.0000000000        0.0000000000        1.9521691876        1.1270854060
46
 
        1.0000000000        0.0000000000       -1.9521691876        1.1270854060
47
 
                            0.0000000000        0.0000000000        0.0000000000
48
 
                            0.0000000000        0.0000000000        0.0000027234
49
 
                            0.0000000000       -0.0000023585       -0.0000013617
50
 
                            0.0000000000        0.0000023585       -0.0000013617
 
43
        5.0000000000        0.0000000000        0.0000000000       -0.0000000000
 
44
        1.0000000000        0.0000000000        0.0000000000       -2.2541708118
 
45
        1.0000000000        0.0000000000        1.9521691874        1.1270854059
 
46
        1.0000000000        0.0000000000       -1.9521691874        1.1270854059
 
47
                            0.0000000000        0.0000000000       -0.0000000000
 
48
                            0.0000000000        0.0000000000        0.0000027235
 
49
                            0.0000000000       -0.0000023586       -0.0000013617
 
50
                            0.0000000000        0.0000023586       -0.0000013617
51
51
DZP RHF optimization of BH3                                 SCF       FIRST   
52
52
    4      -26.3921759301
53
 
        5.0000000000        0.0000000000        0.0000000000        0.0000000000
 
53
        5.0000000000        0.0000000000        0.0000000000       -0.0000000000
54
54
        1.0000000000        0.0000000000        0.0000000000       -2.2541810211
55
55
        1.0000000000        0.0000000000        1.9521780290        1.1270905106
56
56
        1.0000000000        0.0000000000       -1.9521780290        1.1270905106
57
 
                            0.0000000000        0.0000000000        0.0000000000
 
57
                            0.0000000000        0.0000000000       -0.0000000000
58
58
                            0.0000000000        0.0000000000        0.0000000020
59
59
                            0.0000000000       -0.0000000017       -0.0000000010
60
60
                            0.0000000000        0.0000000017       -0.0000000010