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|
>>>>>>>>>>>>>>>>>>> DO while <<<<<<<<<<<<<<<<<<<<
&SEWARD &END
symmetry
y z
Basis set
Cl.Stuttgart_NL...2s3p.
Cl 0.0 0.0 0.0
End of Basis
Basis set
Na.Stuttgart_NL...2s2p.
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 <<<<<<<<<<<<<<<<<<<<<<<<<<<<<
*********************************************
* Test for reducing contraction of ECP
&GATEWAY
BSShow
Basis Set
Lu.Stuttgart_NL..7s6p5d.3s1p1d.ECP.11el.
Lu 0.0 0.0 0.0
End of Basis
&SEWARD
>>FILE checkfile
* This file is autogenerated:
* Molcas version 24.10-2619-gd0562d977
* Linux otis 5.15.0-130-generic #140-Ubuntu SMP Wed Dec 18 17:59:53 UTC 2024 x86_64 x86_64 x86_64 GNU/Linux
* Tue Jan 28 13:10:44 2025
*
#>> 1
#> POTNUC="1.481696189523"/6
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="1.124822159870"/5
#> SEWARD_ATTRACT="-5.738861956936"/5
#>> 2
#> SCF_ITER="9"/8
#> E_SCF="-15.021303629422"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="4.285542914985"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="5.636722936316"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-2.818361468158"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-2.818361468158"/5
#>> 3
#> GRAD[0]="-0.005050878197"/6
#> GRAD[1]="0.005050878197"/6
#>> 4
#>> 6
#> POTNUC="1.485598050743"/6
#> SEWARD_MLTPL1X="0.006204108409"/5
#> SEWARD_KINETIC="1.124822159870"/5
#> SEWARD_ATTRACT="-5.739419365681"/5
#>> 7
#> SCF_ITER="5"/8
#> E_SCF="-15.021362744046"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="4.274406224589"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="5.610865235745"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-2.805432617872"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-2.805432617872"/5
#>> 8
#> GRAD[0]="-0.004475985672"/6
#> GRAD[1]="0.004475985672"/6
#>> 9
#>> 11
#> POTNUC="1.516403805724"/6
#> SEWARD_MLTPL1X="0.054065322883"/5
#> SEWARD_KINETIC="1.124822159870"/5
#> SEWARD_ATTRACT="-5.743820187810"/5
#>> 12
#> SCF_ITER="7"/8
#> E_SCF="-15.021561213790"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="4.189001412945"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="5.413384186392"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-2.706692093196"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-2.706692093196"/5
#>> 13
#> GRAD[0]="0.000488015658"/6
#> GRAD[1]="-0.000488015658"/6
#>> 14
#>> 16
#> POTNUC="1.513565980654"/6
#> SEWARD_MLTPL1X="0.049737819243"/5
#> SEWARD_KINETIC="1.124822159870"/5
#> SEWARD_ATTRACT="-5.743414784230"/5
#>> 17
#> SCF_ITER="5"/8
#> E_SCF="-15.021563313535"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="4.196691228081"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="5.431105773965"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-2.715552886982"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-2.715552886982"/5
#>> 18
#> GRAD[0]="-0.000000532397"/6
#> GRAD[1]="0.000000532397"/6
#>> 19
#> GEO_ITER="4"/8
#> POTNUC="1.513569111064"/6
#> SEWARD_MLTPL1X="0.049742601861"/5
#> SEWARD_KINETIC="1.124822159870"/5
#> SEWARD_ATTRACT="-5.743415231431"/5
#> SCF_ITER="2"/8
#> E_SCF="-15.021563313650"/8
#> MLTPL__0="0.0"/5
#> MLTPL__1[0]="4.196681465986"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="5.431080869790"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-2.715540434895"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-2.715540434895"/5
#>> 20
#>> 22
#> POTNUC="0.0"/6
#>> 23
#> POTNUC="0.0"/6
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="4.407076287259"/5
#> SEWARD_ATTRACT="-27.661907996963"/5
>>EOF
|
