kyoroski: [GAMESS] methyl hexanoate (ヘキサン酸メチル)

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 hexanoate (ヘキサン酸メチル) 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 -6.0854748643 2.8668526484 0.3989331519
O 8.0 -5.4999318338 2.9197401499 1.6265799499
C 6.0 -4.5177351343 1.9071112396 1.8468886207
H 1.0 -3.6713385868 2.0437387631 1.1666795373
H 1.0 -4.9555116608 0.9108420268 1.7274139469
H 1.0 -4.1564164677 2.0036902134 2.8744294026
O 8.0 -5.8035662194 2.0633297675 -0.4803838393
C 6.0 -7.0925500115 3.9774837062 0.2291436115
C 6.0 -8.1141387738 4.0178016761 1.3629922438
H 1.0 -7.6121259436 4.2602373947 2.3077121317
H 1.0 -8.5632020871 3.0250684184 1.4917070934
C 6.0 -9.2087740686 5.0498559468 1.0889637835
H 1.0 -7.6080874358 3.8121121193 -0.7245255036
H 1.0 -6.5500722748 4.9260174482 0.1501871916
H 1.0 -8.7545876470 6.0369403558 0.9389303843
C 6.0 -10.2103063638 5.1175884939 2.2415882458
H 1.0 -9.7331381957 4.7909302538 0.1609909810
C 6.0 -11.3090403538 6.1316586317 1.9661396305
H 1.0 -9.6926285816 5.3915417438 3.1682959328
H 1.0 -10.6623868418 4.1318701092 2.4016201901
H 1.0 -10.8921755293 7.1342943951 1.8273094812
H 1.0 -12.0100587787 6.1684259976 2.8058515485
H 1.0 -11.8714856370 5.8653050728 1.0655469793
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-8.00 eV):