! EXAM01. ! 1-A-1 CH2 RHF geometry optimization using GAMESS. ! ! Although internal coordinates are used (COORD=ZMAT), ! the optimization is done in Cartesian space (NZVAR=0). ! This run uses a criterion (OPTTOL) on the gradient ! which is tighter than default, but very safe. ! ! This job tests the sp integral module, the RHF module, ! and the geometry optimization module. ! ! Using the default search METHOD=STANDARD, ! FINAL E= -37.2322678015, 8 iters, RMS grad= .0264308 ! FINAL E= -37.2351919062, 7 iters, RMS grad= .0202617 ! FINAL E= -37.2380037239, 7 iters, RMS grad= .0013100 ! FINAL E= -37.2380352917, 8 iters, RMS grad= .0007519 ! FINAL E= -37.2380396312, 5 iters, RMS grad= .0001615 ! FINAL E= -37.2380397693, 5 iters, RMS grad= .0000067 ! FINAL E= -37.2380397698, 3 iters, RMS grad= .0000004 ! $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE COORD=ZMT NZVAR=0 $END $SYSTEM TIMLIM=1 $END $STATPT OPTTOL=1.0E-5 $END $BASIS GBASIS=STO NGAUSS=2 $END $GUESS GUESS=HUCKEL $END $DATA Methylene...1-A-1 state...RHF/STO-2G Cnv 2 C H 1 rCH H 1 rCH 2 aHCH rCH=1.09 aHCH=110.0 $END