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&SEWARD &END
NoCD
Title
acetaldehyde
Basis set
H.STO-3G.Hehre.3s.1s.
H1 0.0151760290 0.0000088544 -2.9110013387
H2 -2.0873396672 0.0000037621 2.5902220967
H3 -3.4601725077 -1.6628370597 0.0320271859
H4 -3.4601679801 1.6628382651 0.0320205364
End of basis
Basis set
C.STO-3G.Hehre.6s3p.2s1p.
C5 0.1727682300 -0.0000045651 -0.8301598059
C6 -2.3763311896 0.0000001634 0.5600567139
End of basis
Basis set
O.STO-3G.Hehre.6s3p.2s1p.
O 2.2198078005 0.0000024315 0.2188182082
End of basis
RF-Input
PCM-model
End of RF-Input
END OF INPUT
&SCF &END
Title
aceton
ITERATIONS
50
Occupied
12
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="69.047763808628"/12
#> SEWARD_MLTPL1X="0.015176029000"/5
#> SEWARD_KINETIC="0.760031879922"/5
#> SEWARD_ATTRACT="-8.137826329570"/5
#>> 2
#> SCF_ITER="11"/8
#> E_SCF="-150.948717356608"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="-0.735902366154"/5
#> MLTPL__1[1]="0.000006873352"/5
#> MLTPL__1[2]="-0.284258376167"/5
#> MLTPL__2[0]="-1.847696804714"/5
#> MLTPL__2[1]="0.000015112755"/5
#> MLTPL__2[2]="-0.408407202390"/5
#> MLTPL__2[3]="0.987332609979"/5
#> MLTPL__2[4]="-0.000025590152"/5
#> MLTPL__2[5]="0.860364194735"/5
>>EOF
|
