kyoroski: [GAMESS] methyl isobutyrate (イソ酪酸メチル)

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 isobutyrate (イソ酪酸メチル) 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 -6.2706623050 3.0359440817 0.3970058062
O 8.0 -5.9101473462 2.9634110882 1.7109012764
C 6.0 -4.9011144736 1.9912865977 1.9829851091
H 1.0 -3.9889917074 2.2131987744 1.4197116976
H 1.0 -5.2669643720 0.9862668280 1.7494744199
H 1.0 -4.6672445616 2.0351236938 3.0502211913
O 8.0 -5.7849899220 2.3617957213 -0.5009086484
C 6.0 -7.3426495170 4.0918735355 0.2114290367
C 6.0 -6.6882795694 5.4499984836 -0.0073530612
H 1.0 -7.9566424106 4.1211659637 1.1204521097
C 6.0 -8.2586199371 3.7242304621 -0.9522354253
H 1.0 -6.0467149562 5.7160705479 0.8397643261
H 1.0 -7.4437542907 6.2343251766 -0.1191584474
H 1.0 -6.0608457930 5.4490673743 -0.9058134817
H 1.0 -7.7123349133 3.7011578433 -1.9018039472
H 1.0 -9.0747072785 4.4477081811 -1.0481484317
H 1.0 -8.6996336315 2.7328485445 -0.8009835280
$END
to here -----

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