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|
*-------------------------------------------------------------------------------
* Molecule:
* Basis: def-SV(P)
* Symmetry: ..
* Features tested: RI options
* Responsible person: R. Lindh, 070125
* Comments:
*-------------------------------------------------------------------------------
&SEWARD &END
Title
nh3, def-SV(P)
Symmetry
y
Basis set
N.def-SV(P)....
N 0.000000 0.000000 0.12917062194577
End of basis
Basis set
h.def-SV(P)....
h1 1.75612466223131 .00000000000000 -.59831613718919
h2 -.87806233111566 1.52084856970468 -.59831613718919
End of basis
RIJ
End of input
*----------------------------------------------------------------------------
&SCF &END
Title
nh3
ITERATIONS
20
Occupation
4 1
KSDFT
SVWN5
ChoInput
Algo
3
EndChoInput
End of input
&SEWARD &END
Title
nh3, def-SV(P)
Symmetry
y
Basis set
N.def-SV(P)....
N 0.000000 0.000000 0.12917062194577
End of basis
Basis set
h.def-SV(P)....
h1 1.75612466223131 .00000000000000 -.59831613718919
h2 -.87806233111566 1.52084856970468 -.59831613718919
End of basis
RIJ
FOOC
End of input
*----------------------------------------------------------------------------
&SCF &END
Title
nh3
ITERATIONS
20
Occupation
4 1
KSDFT
SVWN5
ChoInput
Algo
3
EndChoInput
End of input
>>FILE checkfile
* This file is autogenerated:
* Molcas version 22.02-260-gd39e60428
* Linux lucifer 5.13.0-40-generic #45~20.04.1-Ubuntu SMP Mon Apr 4 09:38:31 UTC 2022 x86_64 x86_64 x86_64 GNU/Linux
* Wed Apr 27 18:28:24 2022
*
#>> 1
#> POTNUC="12.034011116317"/12
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="22.226916473236"/5
#> SEWARD_ATTRACT="-48.236916638222"/5
#>> 2
#> SCF_ITER="11"/8
#> E_SCF="-56.007563003983"/4
#> DFT_ENERGY="-7.544326622643"/6
#> NQ_DENSITY="9.999996836860"/8
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="0.000000536414"/2
#> MLTPL__1[1]="0.0"/2
#> MLTPL__1[2]="-0.764630001153"/2
#> MLTPL__2[0]="0.886062648879"/2
#> MLTPL__2[1]="0.0"/2
#> MLTPL__2[2]="-0.000002684557"/2
#> MLTPL__2[3]="0.886060473433"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="-1.772123122312"/2
#>> 3
#> POTNUC="12.034011116317"/12
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="22.226916473236"/5
#> SEWARD_ATTRACT="-48.236916638222"/5
#>> 4
#> SCF_ITER="3"/8
#> E_SCF="-56.007563004002"/4
#> DFT_ENERGY="-7.544324285734"/6
#> NQ_DENSITY="9.999996836855"/8
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="0.000000890937"/2
#> MLTPL__1[1]="0.0"/2
#> MLTPL__1[2]="-0.764633857452"/2
#> MLTPL__2[0]="0.886065239207"/2
#> MLTPL__2[1]="0.0"/2
#> MLTPL__2[2]="-0.000002740701"/2
#> MLTPL__2[3]="0.886062857027"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="-1.772128096235"/2
>>EOF
|
