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|
>export MOLCAS_MOLDEN=ON
&SEWARD &END
title
fullerene c24, D6 symmetry, [5,6]-isomer
Symmetry
xy xz
Basis set
C.STO-3G....
C1 0.6227289036 2.6073904387 3.1034294127
C2 -1.9475650189 1.8444666586 3.1023938217
C3 2.5691970170 0.7631386707 3.1024239848
C4 1.0462748072 4.2221030075 0.7180595022
C5 -3.1323722113 3.0171697226 0.7163681761
C6 4.1778197948 1.2040112727 0.7180641776
End of basis set
NoCD
End of input
&SCF &END
Title
C24 Fullerene
End of input
&SCF &END
Title
C24 Fullerene
Charge
2
End of input
&SCF &END
Title
C24 Fullerene
Occupation
19 19 16 18
End of input
>>FILE checkfile
* This file is autogenerated:
* Molcas version 24.10-547-gefc6f9219
* 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
* Thu Nov 7 14:18:36 2024
*
#>> 1
#> POTNUC="1905.287178350149"/12
#> SEWARD_MLTPL1X="0.622728903600"/5
#> SEWARD_KINETIC="15.891121812396"/5
#> SEWARD_ATTRACT="-60.286156674366"/5
#>> 2
#> SCF_ITER="10"/8
#> E_SCF="-896.860532751473"/8
#> MLTPL__0="-0.000000000002"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="-0.519498318517"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.517062481176"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="1.036560799693"/5
#>> 3
#> SCF_ITER="19"/8
#> E_SCF="-896.294667118861"/8
#> MLTPL__0="2"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="4.415232412047"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-4.753633962824"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="0.338401550777"/5
#>> 4
#> SCF_ITER="12"/8
#> E_SCF="-896.860532751532"/8
#> MLTPL__0="-0.000000000010"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="-0.519502882403"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.517042731974"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="1.036545614377"/5
>>EOF
|
