Caffeine - Single Point Energy - MP2/6-311G(d)

caffeine.inp

 $CONTRL SCFTYP=RHF RUNTYP=ENERGY MPLEVL=2 MAXIT=30 MULT=1
         NZVAR=66 $END
 $SYSTEM TIMLIM=525600 MWORDS=100 MEMDDI=100 $END
 $BASIS GBASIS=N311 NGAUSS=6 NDFUNC=1 $END
 $SCF DIRSCF=.TRUE. $END
 $ZMAT DLC=.TRUE. AUTO=.TRUE. $END
 $DATA 
Caffeine
C1
N     7.0     1.31200    -1.04790     0.00250
C     6.0     2.24650    -2.17620     0.00310
C     6.0     1.79060     0.20810     0.00100
O     8.0     2.99380     0.38380     0.00020
N     7.0     0.97140     1.27670    -0.00010
C     6.0     1.53390     2.62940    -0.00170
C     6.0    -0.40260     1.09890    -0.00010
N     7.0    -1.44460     1.93420    -0.00100
C     6.0    -2.56080     1.25100    -0.00000
N     7.0    -2.28620    -0.06800     0.00150
C     6.0    -3.26140    -1.16120     0.00290
C     6.0    -0.91140    -0.19390     0.00140
C     6.0    -0.01630    -1.28530    -0.00220
O     8.0    -0.43800    -2.42790    -0.00680
H     1.0     3.26970    -1.80040     0.00220
H     1.0     2.08300    -2.78280     0.89380
H     1.0     2.08210    -2.78460    -0.88620
H     1.0     2.62230     2.57030    -0.00190
H     1.0     1.19870     3.16110    -0.89230
H     1.0     1.19900     3.16320     0.88770
H     1.0    -3.55200     1.67970    -0.00010
H     1.0    -3.50370    -1.43330    -1.02440
H     1.0    -2.83890    -2.02440     0.51730
H     1.0    -4.16720    -0.83950     0.51680
 $END