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************************************************************************
* Molecule: N
* Basis: 6-31G*
* the test probably has wrong energies and used only to
* test functionality of UHF code in general
*
&SEWARD &END
NoCD
Title
N, 6-31g* Basis set
Basis set
N.6-31G*....
N 0.0000000 0.000000000 0.000000000 Angstrom
End of basis
End of input
&SCF &END
Title
N, 6-31G* Basis set, UHF
UHF
ITERATIONS
20, 20
Occupied
5
2
End of input
&SCF &END
UHF
ZSPIN
3
End of input
>>FILE checkfile
* This file is autogenerated:
* Molcas version 21.02-1119-gde6a49c4e
* 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
* Thu May 13 20:23:52 2021
*
#>> 1
#> POTNUC="0.0"/12
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="22.380849699490"/5
#> SEWARD_ATTRACT="-46.824286203839"/5
#>> 2
#> SCF_ITER="7"/8
#> E_SCF="-54.385442420895"/8
#> MLTPL__0="0.0"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="0.0"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="0.0"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="0.0"/5
#>> 3
#> SCF_ITER="2"/8
#> E_SCF="-54.385442420930"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="0.0"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="0.0"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="0.0"/5
>>EOF
|
