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************************************************************************
* Molecule: H2
* Basis: STO-3G
* Symmetry: x y
* SCF: conventional
*
* This is a test to be run during first run to verify
* that seward and scf works at all
*
>export MOLCAS_PRINT=VERBOSE
&GATEWAY &END
coord
3
angstrom
H 0.000000000000 0.707106781000 0.565685425000
H 0.000000000000 -0.707106781000 0.565685425000
O 0.000000000000 0.000000000000 -0.141421356000
BASIS
STO-3G
NoCD
End of Input
&SEWARD
End of Input
&SCF &END
Title
H2, STO-3g Basis set
ITERATIONS
20, 20
Occupied
1 0 0 0 0 0 0 0 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="8.841020165061"/12
#>> 2
#> POTNUC="8.841020165061"/12
#> SEWARD_MLTPL1X="0.406657990940"/5
#> SEWARD_KINETIC="0.778128604629"/5
#> SEWARD_ATTRACT="-7.476533030601"/5
#>> 3
#> SCF_ITER="5"/8
#> E_SCF="-51.728837203546"/8
#> MLTPL__0="8"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.533884165740"/5
#> MLTPL__2[0]="-3.260949315570"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="2.095646503538"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="1.165302812032"/5
>>EOF
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