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&seward
basis set
o.ano-s...3s2p.
O 0.000 0.000 0.000 Angstrom
end of basis
basis set
h.ano-s...2s.
H1 -0.784 0.000 -0.554 Angstrom
H2 0.784 0.000 -0.554 Angstrom
end of basis
&scf
&rasscf
nactel
2
inactive
4
ras2
2
&motra
noortho
&guga
nactel
2
spin
1
inactive
3
active
2
ciall
1
&mrci
sdci
>>FILE checkfile
* This file is autogenerated:
* Molcas version 24.06-77-g7ee3604a8
* 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
* Wed Aug 21 13:39:50 2024
*
#>> 1
#> POTNUC="9.157239623300"/12
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="29.213922007819"/5
#> SEWARD_ATTRACT="-62.239763180683"/5
#>> 2
#> SCF_ITER="9"/8
#> E_SCF="-75.997817083638"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-1.021038917721"/5
#> MLTPL__2[0]="2.190671940264"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-1.846324711985"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.344347228279"/5
#>> 3
#> RASSCF_ITER="10"/8
#> E_RASSCF="-75.998916245947"/8
#> MLTPL__0="0.0"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="-0.000000000000"/5
#> MLTPL__1[2]="-1.021029615593"/5
#> MLTPL__2[0]="2.186921104181"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-1.840275820830"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.346645283351"/5
#>> 4
#>> 5
#> GUGA_CHKSUM="315.908324956212"/8
#> GUGA_CHKSUM="129.617607693847"/8
#>> 6
#> CI_DIAG2="2.906275796517"/8
#> E_MRSDCI="-76.121547632361"/8
#> CI_DENS1="1.986479618341"/5
>>EOF
|
