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|
>> FILE test.xyz
12
#Generated with MolGUI
C 1.06045580 -0.90600980 0.00000000
H 1.88669600 -1.61198470 0.00000000
C -0.25442620 -1.37143780 0.00000000
C -1.31486040 -0.46540790 0.00000000
C -1.06045620 0.90598670 0.00000000
C 0.25444140 1.37137960 0.00000000
C 1.31492040 0.46540640 0.00000000
H -0.45258570 -2.43990440 0.00000000
H -2.33931000 -0.82796080 0.00000000
H -1.88673180 1.61190550 0.00000000
H 0.45263080 2.43988790 0.00000000
H 2.33930220 0.82797410 0.00000000
>> EOF
>> COPY test.xyz .
*
* MB Conventional
*
&GATEWAY
COORD=test.xyz
BASIS
ANO-RCC-MB
GROUP
NOSYM
&Seward
&SCF
>>> RM $Project.ScfOrb
*
* MB RICD
*
&GATEWAY
COORD=test.xyz
BASIS
ANO-RCC-MB
GROUP
NOSYM
RICD
&Seward
&SCF
>>> RM $Project.ScfOrb
>>> RM $Project.RICDLib
*
* MB Aug-RICD(VDZP)
*
&GATEWAY
COORD=test.xyz
BASIS
ANO-RCC-VDZP
GROUP
NOSYM
RICD
&GATEWAY
COORD=test.xyz
BASIS
ANO-RCC-MB
GROUP
NOSYM
XRICD
&Seward
&SCF
>>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="203.419046275797"/12
#>> 2
#> SEWARD_MLTPL1X="2.003971030630"/5
#> SEWARD_KINETIC="75836.251500000013"/5
#> SEWARD_ATTRACT="-2162.596927650536"/5
#> POTNUC="203.419046275797"/12
#> SEWARD_MLTPL1X="2.003971030630"/5
#> SEWARD_KINETIC="16.088985800456"/5
#> SEWARD_ATTRACT="-43.768093634251"/5
#>> 3
#> SCF_ITER="7"/8
#> E_SCF="-230.518248313940"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="-0.000015253772"/5
#> MLTPL__1[1]="0.000003531162"/5
#> MLTPL__1[2]="0.000000000000"/5
#> MLTPL__2[0]="2.377829113498"/5
#> MLTPL__2[1]="-0.000227586016"/5
#> MLTPL__2[2]="0.000000000001"/5
#> MLTPL__2[3]="2.378066585260"/5
#> MLTPL__2[4]="-0.000000000000"/5
#> MLTPL__2[5]="-4.755895698758"/5
#>> 4
#> POTNUC="203.419046275797"/12
#>> 5
#> SEWARD_MLTPL1X="2.003971030630"/5
#> SEWARD_KINETIC="75836.251500000013"/5
#> SEWARD_ATTRACT="-2162.596927650536"/5
#> POTNUC="203.419046275797"/12
#> SEWARD_MLTPL1X="2.003971030630"/5
#> SEWARD_KINETIC="16.088985800456"/5
#> SEWARD_ATTRACT="-43.768093634251"/5
#>> 6
#> SCF_ITER="7"/8
#> E_SCF="-230.504109865703"/4
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="-0.000016038631"/2
#> MLTPL__1[1]="0.000003480014"/2
#> MLTPL__1[2]="0.000000000000"/2
#> MLTPL__2[0]="2.409797543416"/2
#> MLTPL__2[1]="-0.000230697197"/2
#> MLTPL__2[2]="0.000000000001"/2
#> MLTPL__2[3]="2.410036467293"/2
#> MLTPL__2[4]="-0.000000000000"/2
#> MLTPL__2[5]="-4.819834010709"/2
#>> 7
#> POTNUC="203.419046275797"/12
#>> 8
#> POTNUC="203.419046275797"/12
#>> 9
#> SEWARD_MLTPL1X="2.003971030630"/5
#> SEWARD_KINETIC="75836.251500000013"/5
#> SEWARD_ATTRACT="-2162.596927650536"/5
#> POTNUC="203.419046275797"/12
#> SEWARD_MLTPL1X="2.003971030630"/5
#> SEWARD_KINETIC="16.088985800456"/5
#> SEWARD_ATTRACT="-43.768093634251"/5
#>> 10
#> SCF_ITER="8"/8
#> E_SCF="-230.518180164422"/4
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="-0.000016725731"/2
#> MLTPL__1[1]="0.000003975577"/2
#> MLTPL__1[2]="0.000000000000"/2
#> MLTPL__2[0]="2.377792911536"/2
#> MLTPL__2[1]="-0.000226954061"/2
#> MLTPL__2[2]="0.000000000001"/2
#> MLTPL__2[3]="2.378030007428"/2
#> MLTPL__2[4]="-0.000000000000"/2
#> MLTPL__2[5]="-4.755822918964"/2
>>EOF
|
