kyoroski: [GAMESS] N,N,N',N'-tetramethylurea (N,N,N',N'-テトラメチル尿素)

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 N,N,N',N'-tetramethylurea (N,N,N',N'-テトラメチル尿素) 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=200 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END

$DATA

C1
C 6.0 -4.9825781189 2.4591964965 0.4149704676
O 8.0 -5.9711337006 1.9837439850 0.9746567855
N 7.0 -4.0212732550 1.6523638256 -0.1832507123
N 7.0 -4.7686952530 3.8313377113 0.3474710994
C 6.0 -4.3562334286 0.2503784106 -0.3521762031
C 6.0 -2.6013863661 1.9367849082 -0.0281508403
C 6.0 -4.2926535150 4.4576152903 -0.8779603554
C 6.0 -5.6114283938 4.6673123583 1.1826165019
H 1.0 -3.6068797849 5.2679391332 -0.6156635869
H 1.0 -5.1523391385 4.8683180071 -1.4175840275
H 1.0 -3.7919014327 3.7548683714 -1.5468655743
H 1.0 -3.7365257840 -0.1774484447 -1.1451415295
H 1.0 -5.4097700336 0.1392818930 -0.6280253283
H 1.0 -4.1771668724 -0.2787125008 0.5889342214
H 1.0 -5.1180323050 5.6293159133 1.3473641331
H 1.0 -5.7853660139 4.1886815111 2.1515112546
H 1.0 -6.5733240527 4.8210780420 0.6838300078
H 1.0 -2.2038205980 1.3052547381 0.7731154102
H 1.0 -2.4040318806 2.9750943627 0.2452857772
H 1.0 -2.0905554985 1.6998172569 -0.9655133368
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-7.02 eV):