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&SEWARD &END
NoCD
Title
HF molecule
Finite
Symmetry
X Y
Basis set
F.ANO-L...4s3p2d.
F 0.00000 0.00000 1.73300
End of basis
Basis set
H.ANO-L...3s2p.
H 0.00000 0.00000 0.00000
End of basis
Isotopes
1
2 3
End of input
&SCF &END
Title
HF molecule
Occupied
3 1 1 0
End of input
&SEWARD &END
Title
HF molecule
Symmetry
X Y
Basis set
F.ANO-L...4s3p2d.
F 0.00000 0.00000 1.73300
End of basis
Basis set
H.ANO-L...3s2p.
H 0.00000 0.00000 0.00000
End of basis
NoCD
End of input
&SCF &END
Title
HF molecule
Occupied
3 1 1 0
End of input
>>FILE checkfile
* This file is autogenerated:
* Molcas version 18.09-81-gf93164a
* Linux serrano 3.13.0-142-generic #191-Ubuntu SMP Fri Feb 2 12:13:35 UTC 2018 x86_64 x86_64 x86_64 GNU/Linux
* Tue Oct 23 09:34:47 2018
*
#>> 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="-100.067473003366"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.759510338332"/5
#> MLTPL__2[0]="-0.768968110095"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.768968110095"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="1.537936220190"/5
#>> 3
#> POTNUC="5.193306405078"/12
#> SEWARD_MLTPL1X="0.055721724708"/5
#> SEWARD_KINETIC="37.256649497274"/5
#> SEWARD_ATTRACT="-78.251907046989"/5
#>> 4
#> SCF_ITER="2"/8
#> E_SCF="-100.067496244051"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.759510121801"/5
#> MLTPL__2[0]="-0.882990330043"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.882990330043"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="1.765980660086"/5
>>EOF
|
