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&SEWARD &END
Multipoles
2
BASIS SET
O.ano-s.Pierloot.10s6p3d.7s4p2d.
O1 0.0000 0.0000 0.3000
End of basis
Basis set
H.ano-s.Pierloot.7s3p.4s1p.
H1 0.0000 -1.4300 -0.8070
*H2 0.0000 1.4300 -0.8070
End of Basis Set
SYMMETRY
xy
PKTHRE
1.0D-8
NoCD
END OF INPUT
&FFPT &END
DIPO
Z -0.02
END OF INPUT
&SCF &END
TITLE
Fortfarande ett test
CHARGE
0
END OF INPUT
>>> COPY $Project.ScfOrb NAT001
>>> COPY $Project.RunFile RUN001
&SEWARD &END
Multipoles
2
BASIS SET
O.ano-s.Pierloot.10s6p3d.7s4p2d.
O1 0.0000 0.0000 0.3000
End of basis
Basis set
H.ano-s.Pierloot.7s3p.4s1p.
H1 0.0000 -1.4300 -0.8070
*H2 0.0000 1.4300 -0.8070
End of Basis Set
SYMMETRY
xy
PKTHRE
1.0D-8
NoCD
END OF INPUT
&FFPT &END
DIPO
Z 0.02
END OF INPUT
&SCF &END
TITLE
Fortfarande ett test
CHARGE
0
END OF INPUT
>>> COPY $Project.ScfOrb NAT002
>>> COPY $Project.RunFile RUN002
&AVERD &END
TITLE
A test of symmetry stuff
WSET
2
1.0 1.0
PRINT
1
Occupation
1d-4
Orbitals
END OF INPUT
&AVERD &END
TITLE
A test of symmetry stuff
WSET
2
1.0 1.0
Occupation
1d-4
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="9.197198440198"/12
#> SEWARD_MLTPL1X="0.061745426713"/5
#> SEWARD_KINETIC="29.213922007819"/5
#> SEWARD_ATTRACT="-62.243237421156"/5
#>> 2
#>> 3
#> SCF_ITER="10"/8
#> E_SCF="-76.042621074657"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.646231897549"/5
#> MLTPL__2[0]="-1.769355124454"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="1.868180409613"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.098825285158"/5
#>> 4
#> POTNUC="9.197198440198"/12
#> SEWARD_MLTPL1X="0.061745426713"/5
#> SEWARD_KINETIC="29.213922007819"/5
#> SEWARD_ATTRACT="-62.243237421156"/5
#>> 5
#>> 6
#> SCF_ITER="9"/8
#> E_SCF="-76.074209229426"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.931725430060"/5
#> MLTPL__2[0]="-1.914174661176"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="1.968393974033"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.054219312857"/5
#>> 7
#> AVERD_OCC[0]="2"/5
#> AVERD_OCC[1]="1.999971744408"/5
#> AVERD_OCC[2]="1.998748127554"/5
#> AVERD_OCC[3]="0.001251872446"/5
#> AVERD_OCC[4]="0.000028255592"/5
#> AVERD_OCC[0]="1.999861686385"/5
#> AVERD_OCC[1]="1.999652169311"/5
#> AVERD_OCC[2]="0.000347830689"/5
#> AVERD_OCC[3]="0.000138313615"/5
#> AVERD_OCC[4]="0.0"/5
#>> 8
#> AVERD_OCC[0]="2"/5
#> AVERD_OCC[1]="1.999971744408"/5
#> AVERD_OCC[2]="1.998748127554"/5
#> AVERD_OCC[3]="0.001251872446"/5
#> AVERD_OCC[4]="0.000028255592"/5
#> AVERD_OCC[0]="1.999861686385"/5
#> AVERD_OCC[1]="1.999652169311"/5
#> AVERD_OCC[2]="0.000347830689"/5
#> AVERD_OCC[3]="0.000138313615"/5
#> AVERD_OCC[4]="0.0"/5
>>EOF
|
