! 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