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************************************************************************
* Molecule: water
* Basis: cc-pVTZ
* Symmetry: x y
* SCF: Semi-Direct
*
&SEWARD &END
Direct
Title
water, cc-pVTZ
Symmetry
x y
Basis set
H.cc-pVTZ....
H1 -0.783975899 0.000000000 -0.184686472 Angstrom
End of basis
Basis set
O.cc-pVTZ....
O 0.0 0.0 .369372944 Angstrom
End of basis
End of input
&SCF &END
Title
water, cc-PVTZ
ITERATIONS
20, 20
Occupied
3 1 1 0
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="0.526534079168"/5
#> SEWARD_ATTRACT="-7.512418940641"/5
#>> 2
#> SCF_ITER="10"/8
#> E_SCF="-76.056524045687"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.765395242360"/5
#> MLTPL__2[0]="2.027832742645"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-1.737685937760"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.290146804885"/5
>>EOF
|
