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&SEWARD &END
NoCD
Title
HF molecule
Finite
Symmetry
X Y
Basis set
F.ANO-L...4s3p2d.
F 0 0 1.73300
End of basis
Basis set
H.ANO-L...3s2p.
H 0.00000 0.00000 0.00000
End of basis
End of input
&SCF &END
Title
HF molecule
Occupied
3 1 1 0
End of input
&GRID_IT &END
NoLuscus
One
0 0 0 0 0 3.276 10
Total
oRange
0 0
End of input
>>FILE checkfile
* This file is autogenerated:
* Molcas version 20.10-241-g70ed4f8b
* Linux otis 4.15.0-1073-oem #83-Ubuntu SMP Mon Feb 17 11:21:18 UTC 2020 x86_64 x86_64 x86_64 GNU/Linux
* Fri Nov 27 18:01:51 2020
*
#>> 1
#> POTNUC="5.193306405078"/12
#> SEWARD_MLTPL1X="0.055721724708"/5
#> SEWARD_KINETIC="37.256649497274"/5
#> SEWARD_ATTRACT="-78.251895989885"/5
#>> 2
#> SCF_ITER="9"/8
#> E_SCF="-100.067473003722"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.759510337812"/5
#> MLTPL__2[0]="-0.882990056399"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.882990056399"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="1.765980112797"/5
#>> 3
#> GRIDIT_NORM="0.017672322555"/6
#> GRIDIT_ONE[0]="0.405685230936"/6
#> GRIDIT_ONE[1]="0.071458387857"/6
#> GRIDIT_ONE[2]="0.000009088905"/6
#> GRIDIT_ONE[3]="0.000000001273"/6
#> GRIDIT_ONE[4]="0.000000000007"/6
#> GRIDIT_ONE[5]="0.000000000000"/6
#> GRIDIT_ONE[6]="0.0"/6
#> GRIDIT_ONE[7]="0.0"/6
#> GRIDIT_ONE[8]="0.0"/6
>>EOF
|
