DFT optimization of adamantane minus bridgehead hydrogens

! ================================================================
! Input file for PCGamess
! ================================================================
$CONTRL RUNTYP=Optimize $END
$CONTRL SCFTYP=RHF $END
$CONTRL ICHARG=-3 MULT=1 $END
$BASIS GBASIS=N31 NGAUSS=6 $END
$DATA
Molecule specification
C1
C 6.000000 -0.567000 2.956000 0.000000
H 1.000000 -0.679000 4.032000 0.001000
C 6.000000 0.897000 2.591000 -0.331000
H 1.000000 1.154000 2.981000 -1.307000
H 1.000000 1.553000 3.021000 0.414000
C 6.000000 -0.933000 2.399000 1.392000
H 1.000000 -0.277000 2.829000 2.137000
H 1.000000 -1.959000 2.654000 1.625000
C 6.000000 -1.503000 2.342000 -1.063000
H 1.000000 -2.529000 2.597000 -0.831000
H 1.000000 -1.246000 2.732000 -2.039000
C 6.000000 -0.773000 0.860000 1.391000
C 6.000000 1.057000 1.053000 -0.333000
C 6.000000 -1.343000 0.804000 -1.065000
C 6.000000 -1.711000 0.246000 0.328000
H 1.000000 -1.599000 -0.830000 0.326000
H 1.000000 -2.736000 0.501000 0.560000
C 6.000000 0.691000 0.495000 1.060000
H 1.000000 0.803000 -0.581000 1.060000
H 1.000000 1.347000 0.925000 1.806000
C 6.000000 0.121000 0.438000 -1.397000
H 1.000000 0.377000 0.829000 -2.373000
H 1.000000 0.232000 -0.638000 -1.398000
$END


Images created with Gabedit & POV-Ray
A.R. ALLOUCHE, Gabedit is a free Graphical User Interface for computational chemistry packages. It is available from http://gabedit.sourceforge.net/

http://www.povray.org/


Calculations with PCGAMESS, B3LYP/6-31G
Alex A. Granovsky, PC GAMESS/Firefly version 7.1.F, http://classic.chem.msu.su/gran/gamess/index.html