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|
*-------------------------------------------------------------------------------
* Molecule: C4H8
* Basis: STO-3G
* Symmetry: D2h
* Features tested: SEW,SCF,ALASKA,SLAPAF
* Responsible person: P.-O. Widmark 041227
* Comments: SCF Geometry optimization
*-------------------------------------------------------------------------------
>>>>>>>>>>>>>>>>>>> DO while <<<<<<<<<<<<<<<<<<<<
&SEWARD &END
Direct
Symmetry
z y x
Basis set
C.STO-3G....
C 1.4778679048 1.4778679070 0.0000000000
End of Basis
Basis set
H.STO-3G....
H 2.3144343968 2.3144344233 1.6682709799
End of Basis
NoCD
End of Input
*-------------------------------------------------------------------------------
&SCF &END
Iterations
20
Core
End of Input
*-------------------------------------------------------------------------------
&ALASKA &END
End of Input
*-------------------------------------------------------------------------------
&SLAPAF &END
Iterations
20
End of input
*&Last_Energy
>>>>>>>>>>>>> ENDDO <<<<<<<<<<<<<<<<<<<<<<<<<<<<<
*-------------------------------------------------------------------------------
>>FILE checkfile
* This file is autogenerated:
* Molcas version 24.10-547-gefc6f9219
* Linux otis 5.15.0-119-generic #129-Ubuntu SMP Fri Aug 2 19:25:20 UTC 2024 x86_64 x86_64 x86_64 GNU/Linux
* Thu Nov 7 14:18:36 2024
*
#>> 1
#> POTNUC="126.156944364443"/6
#> SEWARD_MLTPL1X="1.477867963426"/5
#> SEWARD_KINETIC="15.891117911207"/5
#> SEWARD_ATTRACT="-41.428404339893"/5
#>> 2
#> SCF_ITER="11"/8
#> E_SCF="-154.273430673121"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="-0.422544016630"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.422543855842"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="0.845087872472"/5
#>> 3
#> GRAD[0]="0.011450101880"/6
#> GRAD[1]="0.011450101530"/6
#> GRAD[2]="-0.002044595891"/6
#> GRAD[3]="-0.002044594128"/6
#> GRAD[4]="-0.002659706259"/6
#>> 4
#>> 6
#> POTNUC="126.486164929588"/6
#> SEWARD_MLTPL1X="1.469464042374"/5
#> SEWARD_KINETIC="15.891117223658"/5
#> SEWARD_ATTRACT="-41.457898183152"/5
#>> 7
#> SCF_ITER="11"/8
#> E_SCF="-154.273881705673"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="-0.422233516453"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.422233587723"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="0.844467104176"/5
#>> 8
#> GRAD[0]="0.001476221778"/6
#> GRAD[1]="0.001476222120"/6
#> GRAD[2]="-0.000147255549"/6
#> GRAD[3]="-0.000147256363"/6
#> GRAD[4]="-0.000016033624"/6
#>> 9
#>> 11
#> POTNUC="126.565613437237"/6
#> SEWARD_MLTPL1X="1.467915365537"/5
#> SEWARD_KINETIC="15.891117084878"/5
#> SEWARD_ATTRACT="-41.464071911712"/5
#>> 12
#> SCF_ITER="11"/8
#> E_SCF="-154.273890644223"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="-0.419903013919"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.419902967808"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="0.839805981728"/5
#>> 13
#> GRAD[0]="-0.000007911450"/6
#> GRAD[1]="-0.000007911729"/6
#> GRAD[2]="0.000027535796"/6
#> GRAD[3]="0.000027536328"/6
#> GRAD[4]="0.000006113098"/6
#>> 14
#> GEO_ITER="3"/8
#> POTNUC="126.570686660166"/6
#> SEWARD_MLTPL1X="1.467861124854"/5
#> SEWARD_KINETIC="15.891117079946"/5
#> SEWARD_ATTRACT="-41.464375579325"/5
#> SCF_ITER="11"/8
#> E_SCF="-154.273890683749"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="-0.420786105153"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.420786125287"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="0.841572230440"/5
#>> 15
>>EOF
|
