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&SEWARD &END
NoCD
Title
CH3-
Basis Set
C.cc-pVDZ.....
C -0.0038458905 0.0000068621 2.8015161928
End of Basis
Basis Set
H.cc-pVDZ.....
H1 2.0738473919 -0.0000163143 2.8035654722
H2 -1.0427160672 -1.7993232371 2.8013207296
H5 -1.0427122325 1.7993326893 2.7997491403
End of Basis
Grid Input
RQUAD
LOG3
Crowding
5.0
End of Grid
End of input
&SCF &END
Core
Title
CH3-
KSDFT
LDA5
UHF
Occupation
5
4
End of Input
&ALASKA &END
Show
End of Input
>>FILE checkfile
* This file is autogenerated:
* Molcas version 21.10-532-g47fe76cae
* Linux lucifer 5.11.0-43-generic #47~20.04.2-Ubuntu SMP Mon Dec 13 11:06:56 UTC 2021 x86_64 x86_64 x86_64 GNU/Linux
* Sun Jan 9 18:03:04 2022
*
#>> 1
#> POTNUC="9.497078520819"/12
#> SEWARD_MLTPL1X="-0.003845890500"/5
#> SEWARD_KINETIC="16.052757759106"/5
#> SEWARD_ATTRACT="-35.430954027347"/5
#>> 2
#> SCF_ITER="12"/8
#> E_SCF="-39.422032677048"/8
#> DFT_ENERGY="-6.044251421849"/6
#> NQ_DENSITY="9.000000420147"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="-0.000002647177"/5
#> MLTPL__1[1]="-0.000000673173"/5
#> MLTPL__1[2]="0.000012898823"/5
#> MLTPL__2[0]="0.651382759754"/5
#> MLTPL__2[1]="-0.000019568130"/5
#> MLTPL__2[2]="0.001900127690"/5
#> MLTPL__2[3]="0.651293901401"/5
#> MLTPL__2[4]="-0.000853351622"/5
#> MLTPL__2[5]="-1.302676661156"/5
#>> 3
#> GRAD[0]="0.000005072933"/6
#> GRAD[1]="0.000001614306"/6
#> GRAD[2]="-0.000000620638"/6
#> GRAD[3]="-0.000752397450"/6
#> GRAD[4]="-0.000000572887"/6
#> GRAD[5]="-0.000000521843"/6
#> GRAD[6]="0.000374129166"/6
#> GRAD[7]="0.000650428384"/6
#> GRAD[8]="0.000000287822"/6
#> GRAD[9]="0.000373195352"/6
#> GRAD[10]="-0.000651469804"/6
#> GRAD[11]="0.000000854659"/6
>>EOF
|
