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|
> export MOLCAS_PRINT=VERBOSE
>>>> DO WHILE <<<
&SEWARD &END
Title
H2O geom optim, using the def-SVP
Basis set
H.def-SVP.....
H1 1.432371 1.141126 0.000000
H2 -1.432371 1.141126 0.000000
End of basis
Basis set
O.def-SVP
O 0.000000 -0.060568 0.000000
End of basis
RIJ
End of input
&SCF &End
Occupation
5
KSDFT
BLYP
ChoInput
Algo
3
EndChoInput
End of Input
&Alaska &End
End of Input
&Slapaf &End
Iterations
10
End of Input
>>> 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="8.906622248211"/6
#> SEWARD_MLTPL1X="1.432371000000"/5
#> SEWARD_KINETIC="0.969225931578"/5
#> SEWARD_ATTRACT="-5.969592796903"/5
#>> 2
#> SCF_ITER="13"/8
#> E_SCF="-76.337211212190"/4
#> DFT_ENERGY="-9.309242430014"/6
#> NQ_DENSITY="9.999998484440"/8
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="0.000000000001"/2
#> MLTPL__1[1]="0.776026716454"/2
#> MLTPL__1[2]="0.000000000000"/2
#> MLTPL__2[0]="1.357479449151"/2
#> MLTPL__2[1]="0.000000000000"/2
#> MLTPL__2[2]="0.000000000000"/2
#> MLTPL__2[3]="0.078473562070"/2
#> MLTPL__2[4]="-0.000000000000"/2
#> MLTPL__2[5]="-1.435953011220"/2
#>> 3
#> GRAD[0]="0.005331989958"/6
#> GRAD[1]="0.007626715206"/6
#> GRAD[2]="0.0"/6
#> GRAD[3]="-0.005331989958"/6
#> GRAD[4]="0.007626715206"/6
#> GRAD[5]="0.000000000000"/6
#> GRAD[6]="-0.000000000000"/6
#> GRAD[7]="-0.015253430412"/6
#> GRAD[8]="-0.000000000000"/6
#>> 4
#>> 6
#> POTNUC="8.970231809724"/6
#> SEWARD_MLTPL1X="1.434667018829"/5
#> SEWARD_KINETIC="0.969225931578"/5
#> SEWARD_ATTRACT="-5.998910091216"/5
#>> 7
#> SCF_ITER="8"/8
#> E_SCF="-76.337452689389"/4
#> DFT_ENERGY="-9.315667852709"/6
#> NQ_DENSITY="9.999998707189"/8
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="-0.000000000001"/2
#> MLTPL__1[1]="0.769744856971"/2
#> MLTPL__1[2]="0.000000000000"/2
#> MLTPL__2[0]="1.396985290780"/2
#> MLTPL__2[1]="-0.000000000001"/2
#> MLTPL__2[2]="0.000000000000"/2
#> MLTPL__2[3]="0.032100047443"/2
#> MLTPL__2[4]="-0.000000000000"/2
#> MLTPL__2[5]="-1.429085338223"/2
#>> 8
#> GRAD[0]="0.001985721358"/6
#> GRAD[1]="0.002881624638"/6
#> GRAD[2]="0.0"/6
#> GRAD[3]="-0.001985721358"/6
#> GRAD[4]="0.002881624638"/6
#> GRAD[5]="0.000000000000"/6
#> GRAD[6]="0.000000000000"/6
#> GRAD[7]="-0.005763249276"/6
#> GRAD[8]="-0.000000000000"/6
#>> 9
#>> 11
#> POTNUC="9.008371439711"/6
#> SEWARD_MLTPL1X="1.436158264740"/5
#> SEWARD_KINETIC="0.969225931578"/5
#> SEWARD_ATTRACT="-6.016430816944"/5
#>> 12
#> SCF_ITER="8"/8
#> E_SCF="-76.337492682885"/4
#> DFT_ENERGY="-9.319519601606"/6
#> NQ_DENSITY="9.999998929818"/8
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="-0.000000000001"/2
#> MLTPL__1[1]="0.765798915564"/2
#> MLTPL__1[2]="0.000000000000"/2
#> MLTPL__2[0]="1.421026790414"/2
#> MLTPL__2[1]="-0.000000000000"/2
#> MLTPL__2[2]="0.000000000000"/2
#> MLTPL__2[3]="0.004078430776"/2
#> MLTPL__2[4]="-0.000000000000"/2
#> MLTPL__2[5]="-1.425105221191"/2
#>> 13
#> GRAD[0]="-0.000127958490"/6
#> GRAD[1]="-0.000012202891"/6
#> GRAD[2]="0.0"/6
#> GRAD[3]="0.000127958489"/6
#> GRAD[4]="-0.000012202891"/6
#> GRAD[5]="0.000000000000"/6
#> GRAD[6]="0.000000000001"/6
#> GRAD[7]="0.000024405782"/6
#> GRAD[8]="-0.000000000000"/6
#>> 14
#> GEO_ITER="3"/8
#> POTNUC="9.007568285837"/6
#> SEWARD_MLTPL1X="1.436628961701"/5
#> SEWARD_KINETIC="0.969225931578"/5
#> SEWARD_ATTRACT="-6.015997149240"/5
#> SCF_ITER="4"/8
#> E_SCF="-76.337492748179"/4
#> DFT_ENERGY="-9.319448790200"/6
#> NQ_DENSITY="9.999998937056"/8
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="-0.000000000001"/2
#> MLTPL__1[1]="0.765646292986"/2
#> MLTPL__1[2]="0.000000000000"/2
#> MLTPL__2[0]="1.422602585923"/2
#> MLTPL__2[1]="0.000000000001"/2
#> MLTPL__2[2]="0.000000000000"/2
#> MLTPL__2[3]="0.002866967319"/2
#> MLTPL__2[4]="-0.000000000000"/2
#> MLTPL__2[5]="-1.425469553243"/2
#>> 15
>>EOF
|
