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|
*-------------------------------------------------------------------------------
* Molecule:
* Basis: def-SV(P)
* Symmetry: ..
* Features tested: RI options
* Responsible person: R. Lindh, 070125
* Comments:
*-------------------------------------------------------------------------------
&SEWARD &END
Title
acetone, def-SV(P)
Symmetry
z
Basis set
O.def-SV(P)....
O .04340035195667 -2.43303953005673 .00000000000000
End of basis
Basis set
C.def-SV(P)....
C1 2.40289845461643 1.33092842109441 .00000000000000
C2 -2.44869436804036 1.25914649145556 .00000000000000
C3 -.00810062594451 -.18289217460735 .00000000000000
End of basis
Basis set
h.def-SV(P)....
h1 2.09020693848844 3.35088177662976 .00000000000000
h2 -4.02779836029488 -.02916167026231 .00000000000000
h3 3.51545226611740 .83515949191596 1.64389798411415
h4 -2.56998074753163 2.47145950405360 1.64993688181532
End of basis
RIJ
End of input
*----------------------------------------------------------------------------
&SCF &END
Title
acetone
ITERATIONS
50
Occupation
13 3
KSDFT
SVWN5
End of input
&SEWARD &END
Title
acetone, def-SV(P)
Symmetry
z
Basis set
O.def-SV(P)....
O .04340035195667 -2.43303953005673 .00000000000000
End of basis
Basis set
C.def-SV(P)....
C1 2.40289845461643 1.33092842109441 .00000000000000
C2 -2.44869436804036 1.25914649145556 .00000000000000
C3 -.00810062594451 -.18289217460735 .00000000000000
End of basis
Basis set
h.def-SV(P)....
h1 2.09020693848844 3.35088177662976 .00000000000000
h2 -4.02779836029488 -.02916167026231 .00000000000000
h3 3.51545226611740 .83515949191596 1.64389798411415
h4 -2.56998074753163 2.47145950405360 1.64993688181532
End of basis
RIJ
FOOC
End of input
*----------------------------------------------------------------------------
&SCF &END
Title
acetone
ITERATIONS
50
Occupation
13 3
KSDFT
SVWN5
ChoInput
Algo
3
EndChoInput
End of input
>>FILE checkfile
* This file is autogenerated:
* Molcas version 20.10-241-g70ed4f8b
* 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
* Fri Nov 27 18:01:51 2020
*
#>> 1
#> POTNUC="120.594341136696"/12
#> SEWARD_MLTPL1X="0.043400351957"/5
#> SEWARD_KINETIC="29.356654381442"/5
#> SEWARD_ATTRACT="-67.763363740653"/5
#>> 2
#> SCF_ITER="14"/8
#> E_SCF="-191.342263176520"/4
#> DFT_ENERGY="-25.400947777990"/6
#> NQ_DENSITY="31.999993655272"/8
#> MLTPL__0="-0.000000000001"/2
#> MLTPL__1[0]="0.032070077748"/2
#> MLTPL__1[1]="1.010891864862"/2
#> MLTPL__1[2]="0.0"/2
#> MLTPL__2[0]="1.836835696872"/2
#> MLTPL__2[1]="-0.135979209275"/2
#> MLTPL__2[2]="0.0"/2
#> MLTPL__2[3]="-3.124908938574"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="1.288073241702"/2
#>> 3
#> POTNUC="120.594341136696"/12
#> SEWARD_MLTPL1X="0.043400351957"/5
#> SEWARD_KINETIC="29.356654381442"/5
#> SEWARD_ATTRACT="-67.763363740653"/5
#>> 4
#> SCF_ITER="2"/8
#> E_SCF="-191.342263176532"/4
#> DFT_ENERGY="-25.400947841062"/6
#> NQ_DENSITY="31.999993655287"/8
#> MLTPL__0="-0.000000000001"/2
#> MLTPL__1[0]="0.032071377786"/2
#> MLTPL__1[1]="1.010891512985"/2
#> MLTPL__1[2]="0.0"/2
#> MLTPL__2[0]="1.836831292565"/2
#> MLTPL__2[1]="-0.135980350643"/2
#> MLTPL__2[2]="0.0"/2
#> MLTPL__2[3]="-3.124907552565"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="1.288076260000"/2
>>EOF
|
