CH2CL2 Thu Feb 17 13:20:29 2011 16 47 4 0 0.0000E+000 1.0000E+020 1.0000E+000 1.0000000000 a 44 1 0 , , , -2 ,21.0,15.0,,,,,,,,,,,,, 10000 3.200229000000000E+004 1.00000000E-018 / A 20000 3.320281262949496E+003 1.00000000E+016 / B 30000 3.065229850000000E+003 1.00000000E-016 / C 200 -1.396700000000000E-003 1.00000000E-018 /-DJ 1100 2.607900000000000E-002 1.00000000E-018 /-DJK 2000 -4.729600000000003E-001 1.00000000E-018 /-DK 40100 -1.772200000000000E-004 1.00000000E-018 /-delJ 41000 -5.299000000000003E-003 1.00000000E-018 /-delK 110010000 -6.261268013786027E+001 1.00000000E+017 /chi.aa*3/2 -220010000 -6.261268013786027E+001 1.00000000E-037 /chi.aa*3/2 110040000 -9.535266106137435E+000 1.00000000E+016 /chi(b-c)/4 -220040000 -9.535266106137435E+000 1.00000000E-037 /chi(b-c)/4 110610000 -5.092541413288708E+001 1.00000000E+016 /chi.ab -220610000 5.092541413288708E+001 1.00000000E-037 /chi.ab 10030000 1.881368594893682E-003 1.00000000E+000 /Mcc {+IMJ -20030000 1.881368594889883E-003 1.00000000E-037 /Mcc {+IMJ ! !------------------------------------------------------------------------------- ! as published, ie with fixed C ! ! MICROWAVE RMS = 0.001283 MHz ! RMS ERROR= 0.62286 0.62286 ! CH2CL2 Wed Feb 08 14:08:33 2006 16 47 4 0 0.0000E+000 1.0000E+020 1.0000E+000 1.0000000000 a 44 1 0 , , , -2 ,21.0,15.0,,,,,,,,,,,,, 10000 3.200229000000000E+004 1.00000000E-018 / A 20000 3.320281262949496E+003 1.00000000E+016 / B 30000 3.065229850000000E+003 1.00000000E-016 / C 200 -1.396700000000000E-003 1.00000000E-018 /-DJ 1100 2.607900000000000E-002 1.00000000E-018 /-DJK 2000 -4.729600000000003E-001 1.00000000E-018 /-DK 40100 -1.772200000000000E-004 1.00000000E-018 /-delJ 41000 -5.299000000000003E-003 1.00000000E-018 /-delK 110010000 -6.261268013786027E+001 1.00000000E+017 /chi.aa*3/2 -220010000 -6.261268013786027E+001 1.00000000E-037 /chi.aa*3/2 110040000 -9.535266106137435E+000 1.00000000E+016 /chi(b-c)/4 -220040000 -9.535266106137435E+000 1.00000000E-037 /chi(b-c)/4 110610000 -5.092541413288708E+001 1.00000000E+016 /chi.ab -220610000 5.092541413288708E+001 1.00000000E-037 /chi.ab 10030000 1.881368594893682E-003 1.00000000E+000 /Mcc {+IMJ -20030000 1.881368594889883E-003 1.00000000E-037 /Mcc {+IMJ ! !------------------------------------------------------------------------------- ! ! Attempt to use M based on CCl bond, but three lines turn out to ! be out so cutoff is used to exclude them ! ! RMS ERROR= 0.59855 0.59855 ! CH2CL2 Wed Feb 08 13:48:25 2006 20 47 5 0 0.0000E+000 1.5000E+000 1.0000E+000 1.0000000000 a 44 1 0 , , , -2 , 21.0, 15.0, , , ,,,,,,,,,, 10000 3.200229000000000E+004 1.00000000E-018 / A 20000 3.320281274895008E+003 1.00000000E+016 / B 30000 3.065229850000000E+003 1.00000000E-016 / C 200 -1.396700000000000E-003 1.00000000E-018 /-DJ 1100 2.607900000000000E-002 1.00000000E-018 /-DJK 2000 -4.729600000000003E-001 1.00000000E-018 /-DK 40100 -1.772200000000000E-004 1.00000000E-018 /-delJ 41000 -5.299000000000003E-003 1.00000000E-018 /-delK 110010000 -6.261069032688054E+001 1.00000000E+017 /chi.aa*3/2 -220010000 -6.261069032688054E+001 1.00000000E-037 /chi.aa*3/2 110040000 -9.534485348529373E+000 1.00000000E+016 /chi(b-c)/4 -220040000 -9.534485348529373E+000 1.00000000E-037 /chi(b-c)/4 110610000 -5.069072174405456E+001 1.00000000E+016 /chi.ab -220610000 5.069072174405456E+001 1.00000000E-037 /chi.ab 10030000 9.002181980281144E-004 1.00000000E+000 /Mcc {+IMJ -20030000 9.002181980281144E-004 1.00000000E-037 /Mcc {+IMJ -10010000 2.826685141808280E-004 1.00000000E-037 /Maa {+IMJ -20010000 2.826685141808280E-004 1.00000000E-037 /Maa {+IMJ -10020000 6.175496838472869E-004 1.00000000E-037 /Mbb {+IMJ -20020000 6.175496838472869E-004 1.00000000E-037 /Mbb {+IMJ ! !------------------------------------------------------------------------------- ! ! a and b reversed so that Ma>Mb, sensible fit but why! ! ! MICROWAVE RMS = 0.001156 MHz ! NEW RMS ERROR= 0.55219 0.55219 ! ! CH2CL2 Wed Feb 08 14:33:08 2006 20 47 5 0 0.0000E+000 3.0000E+000 1.0000E+000 1.0000000000 a 44 1 0 , , , -2 , 21.0, 15.0, , , ,,,,,,,,,, 10000 3.200229000000000E+004 1.00000000E-018 / A 20000 3.320281258551101E+003 1.00000000E+016 / B 30000 3.065229850000000E+003 1.00000000E-016 / C 200 -1.396700000000000E-003 1.00000000E-018 /-DJ 1100 2.607900000000000E-002 1.00000000E-018 /-DJK 2000 -4.729600000000003E-001 1.00000000E-018 /-DK 40100 -1.772200000000000E-004 1.00000000E-018 /-delJ 41000 -5.299000000000003E-003 1.00000000E-018 /-delK 110010000 -6.261250139487954E+001 1.00000000E+017 /chi.aa*3/2 -220010000 -6.261250139487954E+001 1.00000000E-037 /chi.aa*3/2 110040000 -9.535254052640839E+000 1.00000000E+016 /chi(b-c)/4 -220040000 -9.535254052640839E+000 1.00000000E-037 /chi(b-c)/4 110610000 -5.104266212612567E+001 1.00000000E+016 /chi.ab -220610000 5.104266212612567E+001 1.00000000E-037 /chi.ab 10030000 1.469925454776964E-003 1.00000000E+000 /Mcc {+IMJ -20030000 1.469925454776964E-003 1.00000000E-037 /Mcc {+IMJ -10020000 4.615565927999667E-004 1.00000000E-037 /Mbb {+IMJ -20020000 4.615565927999667E-004 1.00000000E-037 /Mbb {+IMJ -10010000 1.008368861976998E-003 1.00000000E-037 /Maa {+IMJ -20010000 1.008368861976998E-003 1.00000000E-037 /Maa {+IMJ ! !------------------------------------------------------------------------------- ! Explicit fit of all three M values - best deviation ! ! MICROWAVE RMS = 0.001017 MHz ! RMS ERROR= 0.46450 0.46450 ! CH2CL2 Wed Feb 08 21:15:46 2006 20 47 5 0 0.0000E+000 3.0000E+000 1.0000E+000 1.0000000000 a 44 1 0 , , , -2 , 21.0, 15.0, , , ,,,,,,,,,, 10000 3.200229000000000E+004 1.00000000E-018 / A 20000 3.320281208304380E+003 1.00000000E+016 / B 30000 3.065229850000000E+003 1.00000000E-016 / C 200 -1.396700000000000E-003 1.00000000E-018 /-DJ 1100 2.607900000000000E-002 1.00000000E-018 /-DJK 2000 -4.729600000000003E-001 1.00000000E-018 /-DK 40100 -1.772200000000000E-004 1.00000000E-018 /-delJ 41000 -5.299000000000003E-003 1.00000000E-018 /-delK 110010000 -6.261135464541837E+001 1.00000000E+017 /chi.aa*3/2 -220010000 -6.261135464541837E+001 1.00000000E-037 /chi.aa*3/2 110040000 -9.535090201995645E+000 1.00000000E+016 /chi(b-c)/4 -220040000 -9.535090201995645E+000 1.00000000E-037 /chi(b-c)/4 110610000 -5.139582786247031E+001 1.00000000E+016 /chi.ab -220610000 5.139582786247031E+001 1.00000000E-037 /chi.ab 10010000 2.174377145436249E-003 1.00000000E+000 /Maa {+IMJ -20010000 2.174377145436249E-003 1.00000000E-037 /Maa {+IMJ 10020000 5.463581455075042E-004 1.00000000E+000 /Mbb {+IMJ -20020000 5.463581455075042E-004 1.00000000E-037 /Mbb {+IMJ 10030000 1.383929241938536E-003 1.00000000E+000 /Mcc {+IMJ -20030000 1.383929241938536E-003 1.00000000E-037 /Mcc {+IMJ ! !------------------------------------------------------------------------------- !