! EXAM22.
!
!   3-A-2 H3CN   UMP2/6-31G*//UHF/6-31G*
!
!   The FINAL UHF energy= -94.0039683705 after 14 iters.
!   E(MP2)= -94.2315757676, with RMS grad=0.003359469
!   Dipoles for HF and MP2 are 2.049391 and 2.098487 D.
!
 $CONTRL SCFTYP=UHF MULT=3 RUNTYP=GRADIENT MPLEVL=2
         COORD=ZMT $END
 $SYSTEM TIMLIM=1 MEMDDI=1 PARALL=.TRUE. $END
 $BASIS  GBASIS=N31 NGAUSS=6 NDFUNC=1 NPFUNC=0 $END
 $GUESS  GUESS=HUCKEL $END
 $DATA
Methylnitrene...UHF/6-31G* structure
Cnv 3

N
C  1  rCN
H  2  rCH  1  aHCN
H  2  rCH  1  aHCN  3  120.0
H  2  rCH  1  aHCN  3 -120.0

rCN=1.4329216
rCH=1.0876477
aHCN=110.21928
 $END

Link to the log file of this example.
exam22 Log File


created on 6/20/2013