[GAMESS] triisopropylamine (トリイソプロピルアミン)

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 triisopropylamine (トリイソプロピルアミン) 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
C 6.0 -6.4342193295 4.0654511792 0.1045814049
N 7.0 -5.0196907244 3.5736093422 0.0275904748
H 1.0 -6.4316617856 5.1547439476 0.2368345990
C 6.0 -7.2036002897 3.4398985073 1.2858794264
C 6.0 -7.2711944981 3.7743542911 -1.1584738340
C 6.0 -4.2304834527 3.9609681802 1.2286855219
C 6.0 -4.3958679032 3.9116604599 -1.2702225206
H 1.0 -7.0985282955 2.3495339050 1.2941297198
H 1.0 -8.2737508656 3.6696220220 1.2239835007
H 1.0 -6.8742104994 3.8281648578 2.2534611263
C 6.0 -3.1289573331 2.9431956556 1.5593184383
H 1.0 -4.8787287715 3.8987077287 2.1056745592
C 6.0 -3.6809400127 5.3923522073 1.2282506438
H 1.0 -3.4915647868 1.9160699722 1.4414086897
H 1.0 -2.8200374206 3.0565773170 2.6055262767
H 1.0 -2.2288338000 3.0667050956 0.9555142259
H 1.0 -2.9255600895 5.5521967419 0.4546719075
H 1.0 -3.2103092931 5.6156508579 2.1926668212
H 1.0 -4.4812188345 6.1248708737 1.0821762003
H 1.0 -6.9320542163 4.3631775555 -2.0167627311
H 1.0 -8.3220240290 4.0455602697 -1.0038801872
H 1.0 -7.2381553569 2.7113449962 -1.4217751428
H 1.0 -4.9999902875 3.4737805791 -2.0715072452
C 6.0 -2.9986985407 3.3635523719 -1.5424892581
H 1.0 -4.3966765507 4.9967917885 -1.4315508435
H 1.0 -2.9315169208 2.2994399528 -1.2947326377
H 1.0 -2.2265506039 3.9143603080 -1.0015593069
H 1.0 -2.7656712617 3.4651127796 -2.6085741406
$END
to here -----

Results of geometrical optimization...
HOMO (-5.17 eV):



LUMO (+2.26 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/