kyoroski: [GAMESS] methyl propionate (プロピオン酸メチル)

GAMESS calculation results - kyoroski
http://www8.ocn.ne.jp/~ymakioka/

[GAMESS] GAMESSでかんたん(?)分子軌道計算…その1：インストールから計算実行まで。ただしMac版。
http://kyoroski.blogspot.com/2010/08/gamess-gamess1mac.html

DFT-geometrical optimization of methyl propionate (プロピオン酸メチル) was performed at the B3LYP/6-31G(d) level. Then energy levels were calculated at the same level.

Content of the input file from here -----
! DFT, B3LYP/6-31G(d), optimization
$CONTRL DFTTYP=B3LYP SCFTYP=RHF RUNTYP=OPTIMIZE $END
$SYSTEM TIMLIM=600000 MEMORY=80000000 $END
$STATPT OPTTOL=0.0001 NSTEP=100 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END

$DATA

C1
C 6.0 -5.9172925909 3.3114108089 0.2104160387
O 8.0 -4.8080057824 4.0751320908 0.0400692608
C 6.0 -3.5827353506 3.3399830102 0.0547982927
H 1.0 -3.5601660745 2.6170067200 -0.7664090711
H 1.0 -3.4475335758 2.8390276007 1.0182965475
H 1.0 -2.7615039591 4.0483744131 -0.0850907629
O 8.0 -5.9091699217 2.0961280984 0.3697814084
C 6.0 -7.1946378157 4.1219778520 0.1901648224
C 6.0 -7.0158915322 5.6107368077 -0.0559582841
H 1.0 -7.6905644706 3.9785224395 1.1560111395
H 1.0 -7.8329418119 3.7079463962 -0.5977135604
H 1.0 -6.4029608648 6.0701388506 0.7264502732
H 1.0 -7.9886085752 6.1129397279 -0.0626518830
H 1.0 -6.5311640782 5.7969372393 -1.0199187455
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-8.03 eV):