[GAMESS] 1,2,4,5-tetraaminobenzene (1,2,4,5-テトラアミノベンゼン)

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 1,2,4,5-tetraaminobenzene (1,2,4,5-テトラアミノベンゼン) 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 -0.7721353823 0.6806380287 -0.8364834195
C 6.0 -1.5975453292 1.3958665062 -1.7082002125
C 6.0 -1.0430283713 2.1908737575 -2.7147665676
C 6.0 0.3531951597 2.3831701529 -2.7494448198
C 6.0 1.1751673362 1.5564618692 -1.9789556913
C 6.0 0.6172091695 0.6497955277 -1.0737819843
H 1.0 2.2532803818 1.6189388456 -2.0842062832
N 7.0 1.4534586539 -0.1305873468 -0.2392234400
H 1.0 2.3470829366 -0.3298996991 -0.6783942591
H 1.0 0.9694644235 -0.9954965113 -0.0001533969
N 7.0 -1.3370902979 -0.1845343646 0.1315473863
N 7.0 0.9180232229 3.2444741966 -3.7209614273
H 1.0 -2.2505267093 0.1355175780 0.4385778614
H 1.0 -0.6979760585 -0.2599973190 0.9223652830
N 7.0 -1.8791592455 2.9746930387 -3.5461784680
H 1.0 0.3011706193 4.0455285381 -3.8529535912
H 1.0 1.8506446430 3.5498209781 -3.4601353173
H 1.0 -2.6756565408 1.3334203958 -1.6029288308
H 1.0 -1.4174580719 3.1136011424 -4.4445498286
H 1.0 -2.7919786052 2.5488128291 -3.6747590493
$END
to here -----

Results of geometrical optimization...
HOMO (-4.11 eV):



LUMO (+0.93 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/