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************************************************************************
* Molecule: water
* Basis: STO-3G
* Symmetry: x y
* SCF: conventional
*
&SEWARD &END
Title
water, STO-3g Basis set
Symmetry
x y
Basis set
H.STO-3G....
H1 -0.783975899 0.000000000 -0.184686472 Angstrom
End of basis
Basis set
O.STO-3G....
O 0.0 0.0 .369372944 Angstrom
End of basis
NoCD
End of input
&SCF &END
Title
water, STO-3g Basis set
ITERATIONS
20, 20
Occupied
3 1 1 0
End of input
&ALASKA &END
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
#> POTNUC="9.157115793306"/12
#> SEWARD_MLTPL1X="-1.481499738422"/5
#> SEWARD_KINETIC="0.764512132050"/5
#> SEWARD_ATTRACT="-7.317894829047"/5
#>> 2
#> SCF_ITER="7"/8
#> E_SCF="-74.960702515141"/8
#> MLTPL__0="0.0"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.664432704407"/5
#> MLTPL__2[0]="1.114062079757"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-1.000912773441"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.113149306316"/5
#>> 3
#> GRAD[0]="0.012089922934"/6
#> GRAD[1]="0.036491817875"/6
#> GRAD[2]="-0.072983635750"/6
>>EOF
|
