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|
>>>>>>>>>>>>>>>>>>> DO while <<<<<<<<<<<<<<<<<<<<
&SEWARD &END
symmetry
y z
Basis set
Cl.Stuttgart.Bergner.4s5p.2s3p.ECP.7el.
Cl 0.0 0.0 0.0
End of Basis
Basis set
Na.Stuttgart.Fuentealba.4s4p.2s2p.ECP.1el.
Na 2.50 0.0 0.0 Angstrom
End of Basis
NoCD
End of Input
*&GUESSORB
&SCF &END
Occupations
2 1 1 0
End of Input
&ALASKA &END
Show
End of Input
&SLAPAF &END
Iterations
20
Internal Coordinates
r = Bond Na Cl
Vary
a = 1.0 r
End of Internal coordinates
MaxStep
0.5
End Of Input
*&Last_Energy
>>>>>>>>>>>>> ENDDO <<<<<<<<<<<<<<<<<<<<<<<<<<<<<
>>FILE checkfile
* This file is autogenerated:
* Molcas version 23.02-249-g27432d173
* Linux lucifer 5.15.0-69-generic #76~20.04.1-Ubuntu SMP Mon Mar 20 15:54:19 UTC 2023 x86_64 x86_64 x86_64 GNU/Linux
* Tue Apr 18 12:38:08 2023
*
#>> 1
#> POTNUC="1.481696190528"/6
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="1.124822159870"/5
#> SEWARD_ATTRACT="-5.738861957080"/5
#>> 2
#> SCF_ITER="9"/8
#> E_SCF="-15.021303611852"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="4.285543047568"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="5.636722763552"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-2.818361381776"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-2.818361381776"/5
#>> 3
#> GRAD[0]="-0.005050836310"/6
#> GRAD[1]="0.005050836310"/6
#>> 4
#>> 6
#> POTNUC="1.485598019316"/6
#> SEWARD_MLTPL1X="0.006204056967"/5
#> SEWARD_KINETIC="1.124822159870"/5
#> SEWARD_ATTRACT="-5.739419361191"/5
#>> 7
#> SCF_ITER="5"/8
#> E_SCF="-15.021362725407"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="4.274406451191"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="5.610865277440"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-2.805432638720"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-2.805432638720"/5
#>> 8
#> GRAD[0]="-0.004475934261"/6
#> GRAD[1]="0.004475934261"/6
#>> 9
#>> 11
#> POTNUC="1.516402650909"/6
#> SEWARD_MLTPL1X="0.054063563555"/5
#> SEWARD_KINETIC="1.124822159870"/5
#> SEWARD_ATTRACT="-5.743820022836"/5
#>> 12
#> SCF_ITER="7"/8
#> E_SCF="-15.021561186614"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="4.189004683111"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="5.413391225675"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-2.706695612838"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-2.706695612838"/5
#>> 13
#> GRAD[0]="0.000487978672"/6
#> GRAD[1]="-0.000487978672"/6
#>> 14
#>> 16
#> POTNUC="1.513565077806"/6
#> SEWARD_MLTPL1X="0.049736438273"/5
#> SEWARD_KINETIC="1.124822159870"/5
#> SEWARD_ATTRACT="-5.743414655252"/5
#>> 17
#> SCF_ITER="5"/8
#> E_SCF="-15.021563286020"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="4.196693827502"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="5.431111271862"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-2.715555635931"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-2.715555635931"/5
#>> 18
#> GRAD[0]="-0.000000531793"/6
#> GRAD[1]="0.000000531793"/6
#>> 19
#> GEO_ITER="4"/8
#> POTNUC="1.513568204624"/6
#> SEWARD_MLTPL1X="0.049741215408"/5
#> SEWARD_KINETIC="1.124822159870"/5
#> SEWARD_ATTRACT="-5.743415101940"/5
#> SCF_ITER="2"/8
#> E_SCF="-15.021563286135"/8
#> MLTPL__0="0.0"/5
#> MLTPL__1[0]="4.196684075478"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="5.431086390440"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-2.715543195220"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-2.715543195220"/5
#>> 20
>>EOF
|
