1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
|
&SEWARD
coord
2
Angstrom
N 0 0 50.0
N 0 0 -50.0
basis
N.ano-rcc-mb
group
full
NODEleted
NoCD
End of input
&RASSCF &END
LINEAR
nActEl
6 0 0
FROZen
0 0 0 0 0 0 0 0
INACTIVE
2 0 0 0 2 0 0 0
GASScf
3
1 0 0 0 1 0 0 0 ! 2pz
2 2
0 1 0 0 0 1 0 0 ! 2px
4 4
0 0 1 0 0 0 1 0 ! 2py
6 6
DELEted
0 0 0 0 0 0 0 0
Symmetry
1
Spin
1
End of input
>>FILE checkfile
* This file is autogenerated:
* Molcas version 24.06-77-g7ee3604a8
* Linux otis 5.15.0-119-generic #129-Ubuntu SMP Fri Aug 2 19:25:20 UTC 2024 x86_64 x86_64 x86_64 GNU/Linux
* Wed Aug 21 13:39:50 2024
*
#>> 1
#> SEWARD_MLTPL1X="0.000003540755"/5
#> SEWARD_KINETIC="112142.572500000024"/5
#> SEWARD_ATTRACT="-3054.309141134902"/5
#> POTNUC="0.259296833167"/12
#> SEWARD_MLTPL1X="0.077403656509"/5
#> SEWARD_KINETIC="22.195215772785"/5
#> SEWARD_ATTRACT="-46.657716625078"/5
#>> 2
#> RASSCF_ITER="4"/8
#> E_RASSCF="-108.851628888817"/8
#> MLTPL__0="0.0"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="-0.000000000015"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.000000000015"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="0.000000000029"/5
>>EOF
|
