kyoroski: [GAMESS] methyl butyrate (酪酸メチル)

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 butyrate (酪酸メチル) 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 -6.1921224996 2.9444900249 0.4207304916
O 8.0 -5.6830985186 2.9217418252 1.6822705132
C 6.0 -4.6736444010 1.9325069927 1.8860179571
H 1.0 -3.7925962653 2.1575494600 1.2771295240
H 1.0 -5.0588511325 0.9334299762 1.6581539719
H 1.0 -4.3830629401 1.9574702480 2.9399023651
O 8.0 -5.8187939706 2.2270237215 -0.4986318295
C 6.0 -7.2302420038 4.0296464868 0.2629576146
C 6.0 -8.2100119981 4.0973595515 1.4314576012
H 1.0 -7.6855013644 4.3975365318 2.3462882928
H 1.0 -8.6361583840 3.1052036497 1.6219747799
C 6.0 -9.3323729738 5.0862508610 1.1607237829
H 1.0 -7.7828306501 3.8203115608 -0.6609287445
H 1.0 -6.7094672616 4.9845464865 0.1328077682
H 1.0 -8.9358090056 6.0912851010 0.9845476314
H 1.0 -10.0107036292 5.1338431802 2.0183379283
H 1.0 -9.9151576392 4.7875558644 0.2835230492
$END
to here -----

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