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&SEWARD &END
Title
molecule:H2O
Symmetry
x z
Basis set
H.ANO-RCC-VTZP
H1 1.432371 1.141126 0.000000
End of basis
Basis set
O.ANO-RCC-VTZP
O 0.000000 -0.060568 0.000000
End of basis
RICD
AUXSHOW
CDThreshold
1.0D-4
SHAC
aCD
End of input
&SCF &End
Occupation
3 1 1 0
ChoINput
LocK
EndChoInp
End of Input
******************************************************
&SEWARD &END
Title
molecule:H2O
Symmetry
x z
Basis set
H.ANO-RCC-VTZP
H1 1.432371 1.141126 0.000000
End of basis
Basis set
O.ANO-RCC-VTZP
O 0.000000 -0.060568 0.000000
End of basis
FOOC
RICD
AUXSHOW
CDThreshold
1.0D-4
SHAC
aCD
End of input
&SCF &End
Occupation
3 1 1 0
ChoINput
LocK
EndChoInp
End of Input
******************************************************
&SEWARD &END
Title
molecule:H2O
Symmetry
x z
Basis set
H.ANO-RCC-VTZP
H1 1.432371 1.141126 0.000000
End of basis
Basis set
O.ANO-RCC-VTZP
O 0.000000 -0.060568 0.000000
End of basis
RICD
AUXSHOW
CDThreshold
1.0D-4
SHAC
acCD
End of input
&SCF &End
Occupation
3 1 1 0
ChoINput
LocK
EndChoInp
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
#> SEWARD_MLTPL1X="1.432371000000"/5
#> SEWARD_KINETIC="282.921675000000"/5
#> SEWARD_ATTRACT="-26.543657480287"/5
#> POTNUC="8.906622248211"/12
#> SEWARD_MLTPL1X="1.432371000000"/5
#> SEWARD_KINETIC="0.633243273802"/5
#> SEWARD_ATTRACT="-7.434880890190"/5
#>> 2
#> SCF_ITER="10"/8
#> E_SCF="-76.113316208480"/4
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="0.0"/2
#> MLTPL__1[1]="0.815802691592"/2
#> MLTPL__1[2]="0.0"/2
#> MLTPL__2[0]="1.767970865708"/2
#> MLTPL__2[1]="0.0"/2
#> MLTPL__2[2]="0.0"/2
#> MLTPL__2[3]="0.088514790987"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="-1.856485656695"/2
#>> 3
#> SEWARD_MLTPL1X="1.432371000000"/5
#> SEWARD_KINETIC="282.921675000000"/5
#> SEWARD_ATTRACT="-26.543657480287"/5
#> POTNUC="8.906622248211"/12
#> SEWARD_MLTPL1X="1.432371000000"/5
#> SEWARD_KINETIC="0.633243273802"/5
#> SEWARD_ATTRACT="-7.434880890190"/5
#>> 4
#> SCF_ITER="2"/8
#> E_SCF="-76.113316208499"/4
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="0.0"/2
#> MLTPL__1[1]="0.815801934005"/2
#> MLTPL__1[2]="0.0"/2
#> MLTPL__2[0]="1.767967842147"/2
#> MLTPL__2[1]="0.0"/2
#> MLTPL__2[2]="0.0"/2
#> MLTPL__2[3]="0.088516227331"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="-1.856484069478"/2
#>> 5
#> SEWARD_MLTPL1X="1.432371000000"/5
#> SEWARD_KINETIC="282.921675000000"/5
#> SEWARD_ATTRACT="-26.543657480287"/5
#> POTNUC="8.906622248211"/12
#> SEWARD_MLTPL1X="1.432371000000"/5
#> SEWARD_KINETIC="0.633243273802"/5
#> SEWARD_ATTRACT="-7.434880890190"/5
#>> 6
#> SCF_ITER="2"/8
#> E_SCF="-76.113317154019"/4
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="0.0"/2
#> MLTPL__1[1]="0.815802129733"/2
#> MLTPL__1[2]="0.0"/2
#> MLTPL__2[0]="1.767970654650"/2
#> MLTPL__2[1]="0.0"/2
#> MLTPL__2[2]="0.0"/2
#> MLTPL__2[3]="0.088515449086"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="-1.856486103737"/2
>>EOF
|
