kyoroski: [GAMESS] methyl cyclopentanecarboxylate (シクロペンタンカルボン酸メチル)

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 cyclopentanecarboxylate (シクロペンタンカルボン酸メチル) 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 -6.2722151237 3.6454314715 0.3169894230
O 8.0 -5.0551015332 4.0701993072 -0.1272414403
C 6.0 -3.9737866481 3.2013917282 0.2109599618
H 1.0 -4.0726026762 2.2488327695 -0.3182410156
H 1.0 -3.9277820930 3.0424624301 1.2932723208
H 1.0 -3.0432733688 3.6809176536 -0.1051191161
O 8.0 -6.4653764022 2.5864770151 0.8988694622
C 6.0 -7.3588522515 4.6387352096 -0.0739240278
C 6.0 -7.0124991185 6.0791218703 0.2993351555
C 6.0 -8.6641031966 4.4001345264 0.6913883426
H 1.0 -7.5177303785 4.5274208316 -1.1524880039
C 6.0 -7.3518735440 6.1541668591 1.7802758632
H 1.0 -7.6513323695 6.7719612697 -0.2621184320
H 1.0 -5.9718813987 6.3576028497 0.1106408024
C 6.0 -8.5908598950 5.2806341397 1.9416050043
H 1.0 -8.5237059627 4.6779338670 2.8534725297
H 1.0 -9.4938698321 5.8960871476 2.0216671934
H 1.0 -7.5222951989 7.1816749144 2.1149814384
H 1.0 -6.5279901149 5.7429630148 2.3759112257
H 1.0 -8.8422807727 3.3518920914 0.9506768843
H 1.0 -9.5123487548 4.7263197902 0.0766309096
$END
to here -----

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