1
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9
10
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|
&Seward &End
*SEWARD INPUT
Title
HC=C-Cl
Symmetry
x y
Basis set
H.STO-3G....
*H -1.08 0.0 0.0 Angstrom
H 0.0 0.0 -5.5935781282
End of Basis
Basis set
C.STO-3G....
*C1 0.0 0.0 0.0 Angstrom
*C2 1.42 0.0 0.0 Angstrom
C1 0.0 0.0 -3.5784517555
C2 0.0 0.0 -1.3669240988
End of Basis
Basis set
Cl.STO-3G....
*Cl 3.2 0.0 0.0 Angstrom
CL 0.0 0.0 1.8582782795
End of Basis
NoCD
End of Input
&SCF &End
*SCF INPUT
Occupation
9 3 3 0
End of Input
&RASSCF &End
*RASSCF INPUT Excited State
nActEl
8 0 0
Inactive
9 1 1 0
RAS2
1 3 3 0
Symmetry
3
CIRoot
2 2 1
SPin
1
Iterations
200 200
Thrsh
1.0D-10 1.0D-3 1.0D-5
LevShift
1.0
End of Input
>>COPY $Project.JobIph $Project.JobOld
&RASSCF &End
Jobiph
CIRestart
*RASSCF INPUT Excited State
nActEl
8 0 0
Inactive
9 1 1 0
RAS2
1 3 3 0
Symmetry
3
CIRoot
2 2 1
RlxRoot
2
SPin
1
Iterations
200 200
Thrsh
1.0D-10 1.0D-3 1.0D-5
LevShift
1.0
End of Input
>>FILE checkfile
* This file is autogenerated:
* Molcas version 21.02-1119-gde6a49c4e
* 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
* Thu May 13 20:23:52 2021
*
#>> 1
#> POTNUC="73.343894189485"/12
#> SEWARD_MLTPL1X="0.363861658892"/5
#> SEWARD_KINETIC="0.760031879922"/5
#> SEWARD_ATTRACT="-7.834342276903"/5
#>> 2
#> SCF_ITER="9"/8
#> E_SCF="-529.849488510888"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.564578363129"/5
#> MLTPL__2[0]="-1.586248643854"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-1.586248643854"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="3.172497287708"/5
#>> 3
#> RASSCF_ITER="13"/8
#> E_RASSCF[0]="-529.604639244748"/8
#> E_RASSCF[1]="-529.484208255177"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.316334821327"/5
#> MLTPL__2[0]="-2.109390260008"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.321711613964"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="2.431101873972"/5
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.840054411310"/5
#> MLTPL__2[0]="-1.731913400268"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="0.064824332454"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="1.667089067815"/5
#>> 4
#> RASSCF_ITER="4"/8
#> E_RASSCF[0]="-529.604639247051"/8
#> E_RASSCF[1]="-529.484208252874"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.316335001454"/5
#> MLTPL__2[0]="-2.109390963123"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.321712307153"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="2.431103270276"/5
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.840054802811"/5
#> MLTPL__2[0]="-1.731914147221"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="0.064823571522"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="1.667090575700"/5
>>EOF
|
