kyoroski: [GAMESS] N,N'-dimethylpropyleneurea (N,N'-ジメチルプロピレン尿素)

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'-dimethylpropyleneurea (N,N'-ジメチルプロピレン尿素) 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 -5.1176353351 2.4348755576 0.5340715225
O 8.0 -6.0598641464 1.9726699073 1.1769157785
N 7.0 -4.1544901525 1.6194732630 -0.0463705680
N 7.0 -4.9678700809 3.8005471722 0.3294681493
C 6.0 -4.1994858296 0.1942980856 0.2293979204
C 6.0 -2.9127510659 2.1377944449 -0.5909022423
C 6.0 -3.7515873050 4.3852697914 -0.2052551096
C 6.0 -5.8819305533 4.7044276127 1.0052797403
H 1.0 -3.5171738907 -0.0234688486 1.0565486046
H 1.0 -3.8840380433 -0.3555322013 -0.6622436633
H 1.0 -5.2053441517 -0.1351608072 0.5028898653
H 1.0 -5.4085892771 5.0555731564 1.9271260869
H 1.0 -6.8268955017 4.2151282232 1.2556681705
H 1.0 -6.0939187495 5.5566827237 0.3529231839
C 6.0 -3.1149928817 3.4867334667 -1.2381659553
H 1.0 -2.1619796567 3.9014227037 -1.5817300571
H 1.0 -3.7738652756 3.3904100877 -2.1099890346
H 1.0 -3.9936829822 5.3512916852 -0.6622252552
H 1.0 -3.0701263752 4.5657049188 0.6345325051
H 1.0 -2.5291323032 1.4305724590 -1.3347408503
H 1.0 -2.1874458000 2.1982856779 0.2291383209
$END
to here -----

Results of geometrical optimization...
HOMO-2 (-6.59 eV):