t-butyl fluoride JMolSpec101(1983)229 Thu Oct 19 18:49:48 2017 5 30 5 0 0.0000E+000 1.0000E+020 1.0000E+000 1.0000000000 s -1 -1 0 ,,,,,,,,,,,,,,,,,, 10000 4.712148753420970E+003 1.00000000E+017 /A -20000 4.712148753420970E+003 1.00000000E-037 /B 30000 4.500000000000000E+003 1.00000000E-037 /C 200 -1.230054400813511E-003 1.00000000E+017 /-DJ 1100 -4.627176501825484E-004 1.00000000E+017 /-DJK ! !------------------------------------------------------------------------------ ! ! OLD, NEW RMS ERROR= 0.62857 0.62857 ! t-butyl fluoride JMolSpec101(1983)229 Thu Oct 19 18:35:44 2017 5 30 5 0 0.0000E+000 1.0000E+020 1.0000E+000 1.0000000000 s -1 1 0 ,,,,,,,,,,,,,,,,,, 10000 4.500000000000000E+003 1.00000000E-037 /A 20000 4.712148753420970E+003 1.00000000E+017 /B -30000 4.712148753420970E+003 1.00000000E-037 /C 200 -1.230054400813511E-003 1.00000000E+017 /-DJ 1100 -4.627176501825483E-004 1.00000000E+017 /-DJK ! !------------------------------------------------------------------------------ ! ! reproducing the old .smf fit ! t-butyl fluoride JMolSpec101(1983)229 Fri Oct 13 13:33:50 2017 5 30 5 0 0.0000E+000 1.0000E+020 1.0000E+000 1.0000000000 s -1 1 0 ,,,,,,,,,,,,,,,,,, 10000 4.500000000000000E+003 1.00000000E-037 /A 20000 4.712148750000000E+003 1.00000000E+017 /B -30000 4.712148750000000E+003 1.00000000E-037 /C 200 -1.230050000000000E-003 1.00000000E+017 /-DJ 1100 -4.627000000000000E-004 1.00000000E+017 /-DJK