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&Seward &End
NoCD
Title
Ethane DFT test job
Symmetry
y xz
Basis Set
C.cc-pVDZ....
C1 -0.2003259123 0.0000000000 -1.4269296645
End of Basis
Basis Set
H.cc-pVDZ....
H11 -2.2104549009 0.0000000000 -1.9008373239
H12 0.6485856097 -1.6668156152 -2.3021358629
End of Basis
Grid Input
NoRo
RQUAD
LOG3
Crowding
5.0
end of Grid input
End of Input
&SCF &End
Core
End of Input
&SCF &End
KSDFT
SVWN
End of Input
&Alaska &End
Show
End of input
>>FILE checkfile
* This file is autogenerated:
* Molcas version 20.10-241-g70ed4f8b
* Linux otis 4.15.0-1073-oem #83-Ubuntu SMP Mon Feb 17 11:21:18 UTC 2020 x86_64 x86_64 x86_64 GNU/Linux
* Fri Nov 27 18:32:27 2020
*
#>> 1
#> POTNUC="42.253312780109"/12
#> SEWARD_MLTPL1X="-0.200325912300"/5
#> SEWARD_KINETIC="16.052166078810"/5
#> SEWARD_ATTRACT="-38.249817530921"/5
#>> 2
#> SCF_ITER="13"/8
#> E_SCF="-79.234944650702"/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]="0.251322375457"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="-0.110186508490"/5
#> MLTPL__2[3]="0.266807018785"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.518129394242"/5
#>> 3
#> SCF_ITER="8"/8
#> E_SCF="-79.374466728829"/8
#> DFT_ENERGY="-12.611844918472"/6
#> NQ_DENSITY="17.999993870196"/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]="0.196124941135"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="-0.085937466058"/5
#> MLTPL__2[3]="0.208160719278"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.404285660413"/5
#>> 4
#> GRAD[0]="-0.002640297608"/6
#> GRAD[1]="-0.018786717705"/6
#> GRAD[2]="0.010394457392"/6
#> GRAD[3]="0.003005436395"/6
#> GRAD[4]="-0.004280963405"/6
#> GRAD[5]="0.008572103738"/6
#> GRAD[6]="0.005067427839"/6
>>EOF
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