kyoroski: [GAMESS] methyl cyclohexanecarboxylate (シクロヘキサ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 cyclohexanecarboxylate (シクロヘキサ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 -6.2389743573 4.0026153257 -0.8129107143
O 8.0 -4.8819225336 4.0573418218 -0.6913353794
C 6.0 -4.1785116540 3.7356105748 -1.8921439858
H 1.0 -4.4217814917 2.7203344343 -2.2206051874
H 1.0 -3.1068506844 3.7823889147 -1.6796538296
H 1.0 -4.4087889483 4.4636893071 -2.6759938832
O 8.0 -6.8396121943 3.7169805632 -1.8394220077
C 6.0 -6.8899430551 4.3687338317 0.5088408293
C 6.0 -6.9247600442 5.8917936210 0.6635368109
C 6.0 -7.6301466189 6.3117400598 1.9507871123
H 1.0 -7.4371116842 6.3424936961 -0.1965754108
H 1.0 -5.9050592893 6.2957073619 0.6597605759
C 6.0 -9.0265330040 5.7053969255 2.0546459327
H 1.0 -7.6990292116 7.4046311794 1.9933112567
H 1.0 -7.0307362299 5.9958479704 2.8134359641
C 6.0 -8.9931057795 4.1874317589 1.9031218918
H 1.0 -9.6694113142 6.1354022404 1.2767838566
H 1.0 -9.4725338572 5.9699321563 3.0200334388
C 6.0 -8.2980799643 3.7693125140 0.6099058783
H 1.0 -6.2828933162 3.9293424157 1.3118907175
H 1.0 -8.2431855154 2.6750192040 0.5590975474
H 1.0 -8.9085349476 4.0889924004 -0.2446498023
H 1.0 -10.0154038745 3.7929657733 1.9164176314
H 1.0 -8.4686095977 3.7457035330 2.7592342618
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-7.95 eV):