$CONTRL SCFTYP=RHF DFTTYP=B3LYP5 runtyp=optimize COORD=cart icharg=0 mult=1 EXETYP=test $END $STATPT OPTTOL=1E-4 NSTEP=100 $END $SYSTEM TIMLIM=30000 MEMORY=150000000 $END $BASIS extfil=.t. GBASIS=acc-pvtz $END $DATA Toluene C1 C 6.0 -0.9490726341 0.0002434816 -0.0081879225 C 6.0 -0.2283166540 -1.2069337145 -0.0063237481 C 6.0 -0.2277861277 1.2068747527 -0.0063006814 C 6.0 1.1710469640 -1.2095594857 0.0023802888 C 6.0 1.1716458219 1.2089153010 0.0023910824 C 6.0 1.8768851440 -0.0004031907 0.0070436183 C 6.0 -2.4630133568 0.0001514244 0.0090685515 H 1.0 -0.7688853450 -2.1499812902 -0.0146574801 H 1.0 -0.7680266236 2.1502018263 -0.0146069982 H 1.0 1.7084438677 -2.1533963753 0.0003073032 H 1.0 1.7094527062 2.1525964060 0.0003145032 H 1.0 2.9626378235 -0.0007019681 0.0096758794 H 1.0 -2.8514693062 -0.0193349006 1.0370178266 H 1.0 -2.8687550130 0.8957024912 -0.4744117042 H 1.0 -2.8691696357 -0.8765587440 -0.5076934058 $END