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&SEWARD &END
Basis set
Li.CG-AIMP...1s1p.
Li 0.0 0.0 0.0
End of Basis
Basis set
Na.CG-AIMP...1s2p.
Na 2.00 0.0 0.0
End of Basis
NoCD
End of Input
&SCF &END
Occupations
4
End of Input
&ALASKA &END
Show
End of Input
&SEWARD &END
Basis set
Na.CG-AIMP...1s2p.
Na 2.0 0.0 0.0
End of Basis
Basis set
Li.CG-AIMP...1s1p.
Li 0.0 0.0 0.0
End of Basis
NoCD
End of Input
&SCF &END
Occupations
4
End of Input
&ALASKA &END
Show
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 18:32:27 2020
*
#>> 1
#> POTNUC="3.501156356827"/12
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="0.201526919308"/5
#> SEWARD_ATTRACT="-2.404727904400"/5
#>> 2
#> SCF_ITER="7"/8
#> E_SCF="-27.533377139933"/8
#> MLTPL__0="0.0"/5
#> MLTPL__1[0]="0.322077887061"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="-6.346847356653"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="3.173423678326"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="3.173423678326"/5
#>> 3
#> GRAD[0]="0.645194053981"/6
#> GRAD[1]="0.0"/6
#> GRAD[2]="0.0"/6
#> GRAD[3]="-0.645194053981"/6
#> GRAD[4]="0.0"/6
#> GRAD[5]="0.0"/6
#>> 4
#> POTNUC="3.501156356827"/12
#> SEWARD_MLTPL1X="2"/5
#> SEWARD_KINETIC="0.256160659973"/5
#> SEWARD_ATTRACT="-2.366577544065"/5
#>> 5
#> SCF_ITER="9"/8
#> E_SCF="-27.533377139932"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.322078902956"/5
#> MLTPL__1[1]="0.000000331881"/5
#> MLTPL__1[2]="-0.000000047968"/5
#> MLTPL__2[0]="-6.346850829739"/5
#> MLTPL__2[1]="0.000002943423"/5
#> MLTPL__2[2]="-0.000000060498"/5
#> MLTPL__2[3]="3.173425417715"/5
#> MLTPL__2[4]="0.000000000466"/5
#> MLTPL__2[5]="3.173425412024"/5
#>> 6
#> GRAD[0]="-0.645193924060"/6
#> GRAD[1]="0.000000109215"/6
#> GRAD[2]="-0.000000002033"/6
#> GRAD[3]="0.645193924060"/6
#> GRAD[4]="-0.000000109215"/6
#> GRAD[5]="0.000000002033"/6
>>EOF
|
