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*-------------------------------------------------------------------------------
* Molecule: H2O
* Basis: STO-3G
* Features tested: test optimization level of code (especially some GCC versions)
* Responsible person: V.Veryazov
*-------------------------------------------------------------------------------
&SEWARD &END
Title
H2O minimum optimization
Basis set
O.STO-3G...2s1p.
O 0.000000 0.000000 0.000000 Angstrom
End of basis
Basis set
H.STO-3G...1s.
H1 0.758602 0.000000 0.504284 Angstrom
H2 0.758602 0.000000 -0.504284 Angstrom
End of basis
NoCD
End of input
&SCF &END
Title
H2O minimum optimization
Charge
0
End of input
&SEWARD &END
Title
H2O minimum optimization
Symmetry
Y Z
Basis set
O.STO-3G...2s1p.
O 0.000000 0.000000 0.000000 Angstrom
End of basis
Basis set
H.STO-3G...1s.
H1 0.758602 0.000000 0.504284 Angstrom
End of basis
NoCD
End of input
&SCF &END
Title
H2O minimum optimization
Charge
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="9.819476502805"/12
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="29.003204064678"/5
#> SEWARD_ATTRACT="-61.780308530969"/5
#>> 2
#> SCF_ITER="8"/8
#> E_SCF="-74.880174379058"/8
#> MLTPL__0="0.0"/5
#> MLTPL__1[0]="0.804414965002"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="0.859107613258"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.814692515807"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.044415097452"/5
#>> 3
#> POTNUC="9.819476502805"/12
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="29.003204064678"/5
#> SEWARD_ATTRACT="-61.780308530969"/5
#>> 4
#> SCF_ITER="10"/8
#> E_SCF="-74.880174378932"/8
#> MLTPL__0="0.0"/5
#> MLTPL__1[0]="0.804412065665"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="0.859106087381"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.814692438698"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.044413648683"/5
>>EOF
|
