[GAMESS] azacyclooctane (アザシクロオクタン)

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 azacyclooctane (アザシクロオクタン) 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
N 7.0 -0.9326068619 2.8021107290 -2.3577609317
C 6.0 -2.3007627395 3.0434546104 -1.9039314180
C 6.0 -0.2934205570 1.6714413835 -1.6820154251
H 1.0 -0.3784630217 3.6363548602 -2.1589341232
C 6.0 -2.1917461490 -0.0871568414 -1.7360874710
C 6.0 -3.1463105049 1.3606760531 -3.6985784085
C 6.0 -3.3382532799 2.6878446663 -2.9671756617
H 1.0 -3.3381039594 3.4825625644 -3.7254553605
H 1.0 -4.3340948563 2.7091004277 -2.5076095370
H 1.0 -2.4047551265 4.1164524199 -1.6955976587
H 1.0 -2.5264805757 2.5596971187 -0.9482564825
C 6.0 -0.7550980651 0.2738372420 -2.1162566389
H 1.0 -0.0926272885 -0.4417069118 -1.6104752515
H 1.0 -0.5812482094 0.1255725408 -3.1884777414
H 1.0 -0.3736210358 1.7782467303 -0.5927272813
H 1.0 0.7788709361 1.7342377281 -1.9059809157
C 6.0 -3.2349085957 0.1025713433 -2.8392321627
H 1.0 -3.1615172841 -0.7577453991 -3.5181247095
H 1.0 -4.2333887954 0.0401660101 -2.3888751829
H 1.0 -2.4975416177 0.4326696887 -0.8225625745
H 1.0 -2.2117040669 -1.1523912802 -1.4678129669
H 1.0 -2.2067991395 1.3715354270 -4.2623705040
H 1.0 -3.9338202850 1.2915053382 -4.4610920742
$END
to here -----

Results of geometrical optimization...
HOMO (-5.69 eV):



LUMO (+2.10 eV):



Molecule modeling: Avogadro
http://avogadro.openmolecules.net/wiki/Main_Page
Geometry optimization and energy calculation: GAMESS-US
http://www.msg.chem.iastate.edu/gamess/
Structure display: MacMolPlt
http://www.scl.ameslab.gov/MacMolPlt/