しばらくお待ちください

! 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