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>>>>>>>>>>>>>>>>>>> DO while <<<<<<<<<<<<<<<<<<<<
&SEWARD &END
NoCD
symmetry
y z
Basis set
Cl.CG-AIMP...1s2p1d.
Cl -0.1472860990 0.0 0.0
End of Basis
Basis set
Na.CG-AIMP...1s2p.
Na 4.8716010705 0.0 0.0
End of Basis
End of Input
*&GUESSORB
&SCF &END
Occupations
3 2 2 0
End of Input
&ALASKA &END
End of Input
&SLAPAF &END
Iterations
25
End of input
*&Last_Energy
>>>>>>>>>>>>> ENDDO <<<<<<<<<<<<<<<<<<<<<<<<<<<<<
&MCKINLEY &END
end of input
*&MCLR
>>FILE checkfile
* This file is autogenerated:
* Molcas version 24.10-2591-g1874a9992
* Linux lucia 6.8.0-51-generic #52~22.04.1-Ubuntu SMP PREEMPT_DYNAMIC Mon Dec 9 15:00:52 UTC 2 x86_64 x86_64 x86_64 GNU/Linux
* Fri Jan 17 14:02:15 2025
*
#>> 1
#> POTNUC="9.763120457813"/6
#> SEWARD_MLTPL1X="-0.147286099000"/5
#> SEWARD_KINETIC="3.071348006185"/5
#> SEWARD_ATTRACT="-7.502270695358"/5
#>> 2
#> SCF_ITER="9"/8
#> E_SCF="-42.604619313612"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="4.367312198721"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="7.607572779610"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-3.803786389805"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-3.803786389805"/5
#>> 3
#> GRAD[0]="-0.000049087378"/6
#> GRAD[1]="0.000049087378"/6
#>> 4
#> GEO_ITER="1"/8
#> POTNUC="9.763379756971"/6
#> SEWARD_MLTPL1X="-0.147219452344"/5
#> SEWARD_KINETIC="3.071348006185"/5
#> SEWARD_ATTRACT="-7.502307734177"/5
#> SCF_ITER="2"/8
#> E_SCF="-42.604619319752"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="4.367176602042"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="7.607301310960"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-3.803650655480"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-3.803650655480"/5
#>> 5
#>> 7
#> HSTAT[0]="0.0"/5
#> HSTAT[1]="0.084643334656"/5
#> HSTAT[2]="0.0"/5
#> HSTAT[3]="0.084643334656"/5
#> HSTAT[4]="0.0"/5
#> HSTAT[5]="0.084643334656"/5
#> HARM_FREQ[0]="0.0"/1
#> HARM_FREQ[1]="295.694085218334"/1
#> HARM_FREQ[2]="0.0"/1
#> HARM_FREQ[3]="0.0"/1
#> HARM_FREQ[4]="0.0"/1
#> HARM_FREQ[5]="0.0"/1
#> IR_INTENSITIES[0]="0.0"/1
#> IR_INTENSITIES[1]="72.390268129475"/1
#> IR_INTENSITIES[2]="0.0"/1
#> IR_INTENSITIES[3]="53.218471288795"/1
#> IR_INTENSITIES[4]="0.0"/1
#> IR_INTENSITIES[5]="53.218835372588"/1
#> POLARIZABILITIES[0]="-25.571449359368"/2
#> POLARIZABILITIES[1]="0.0"/2
#> POLARIZABILITIES[2]="-14.164190834849"/2
#> POLARIZABILITIES[3]="0.0"/2
#> POLARIZABILITIES[4]="0.0"/2
#> POLARIZABILITIES[5]="-14.164190834849"/2
#>> 8
>>EOF
|
