CH2CL2: 35Cl 37Cl v4 I,F Fri Jun 21 12:24:32 2024 31 274 5 0 0.0000E+000 3.0000E+001 1.0000E+000 1.0000000000 a 44 1 0 , , , -2 , 1.0, 1.0,,,,,,,,,,,,, 10000 3.206997347069967E+004 1.00000000E+002 / A 20000 3.228677416310138E+003 1.00000000E+000 / B 30000 2.983930462295798E+003 1.00000000E+000 / C 200 -1.319011720532299E-003 1.00000000E+000 /-DJ 1100 2.558324845917539E-002 1.00000000E+000 /-DJK 2000 -4.850351728426209E-001 1.00000000E+000 /-DK 40100 -1.647326989096844E-004 1.00000000E+000 /-delJ 41000 -5.651700821780559E-003 1.00000000E+000 /-delK 300 8.238500000000003E-010 1.00000000E-037 /HJ 1200 1.100800000000000E-008 1.00000000E-037 /HJK 2100 -1.684650000000002E-006 1.00000000E-037 /HKJ 3000 2.284250000000000E-005 1.00000000E-037 /HK 40200 2.598700000000005E-010 1.00000000E-037 /hJ 41100 3.797000000000003E-009 1.00000000E-037 /hJK 42000 1.455500000000000E-006 1.00000000E-037 /hK 400 0.000000000000000E+000 1.00000000E-037 /LJ 1300 -5.400000000000004E-014 1.00000000E-037 /LJJK 2200 2.740000000000000E-012 1.00000000E-037 /LJK 3100 1.059000000000000E-010 1.00000000E-037 /LKKJ 4000 -1.552000000000000E-009 1.00000000E-037 /LK 40300 0.000000000000000E+000 1.00000000E-037 /lJ 41200 0.000000000000000E+000 1.00000000E-037 /lJK 42100 0.000000000000000E+000 1.00000000E-037 /lKJ 43000 5.630000000000018E-010 1.00000000E-037 /lK 5000 -0.000000000000000E+000 1.00000000E-037 /PK 110010000 -6.229522991164127E+001 1.00000000E+000 /chi.aa*3/2 220010000 -5.000128173856612E+001 1.00000000E+000 /chi.aa*3/2 110040000 -9.595263979897409E+000 1.00000000E+000 /chi(b-c)/4 220040000 -7.415997556423141E+000 1.00000000E+000 /chi(b-c)/4 110610000 -5.064000000000000E+001 1.00000000E-037 /chi.ab 220610000 4.099000000000000E+001 1.00000000E-037 /chi.ab ! !------------------------------------------------------------------------------- ! with latest g.s chiab (rounded) and the two outliers dropped ! ! adding fixed Ms from 3537_IF = no significant change ! fitting chi_abs = small improvement in deviation but poor values: ! -55.1(23) and -55.1(23) ! ! RMS ERROR= 0.89506 0.89506 ! CH2CL2: 35Cl 37Cl v4 I,F Fri Jun 21 12:24:32 2024 31 274 5 0 0.0000E+000 3.0000E+001 1.0000E+000 1.0000000000 a 44 1 0 , , , -2 , 1.0, 1.0,,,,,,,,,,,,, 10000 3.206997347069967E+004 1.00000000E+002 / A 20000 3.228677416310138E+003 1.00000000E+000 / B 30000 2.983930462295798E+003 1.00000000E+000 / C 200 -1.319011720532299E-003 1.00000000E+000 /-DJ 1100 2.558324845917539E-002 1.00000000E+000 /-DJK 2000 -4.850351728426209E-001 1.00000000E+000 /-DK 40100 -1.647326989096844E-004 1.00000000E+000 /-delJ 41000 -5.651700821780559E-003 1.00000000E+000 /-delK 300 8.238500000000003E-010 1.00000000E-037 /HJ 1200 1.100800000000000E-008 1.00000000E-037 /HJK 2100 -1.684650000000002E-006 1.00000000E-037 /HKJ 3000 2.284250000000000E-005 1.00000000E-037 /HK 40200 2.598700000000005E-010 1.00000000E-037 /hJ 41100 3.797000000000003E-009 1.00000000E-037 /hJK 42000 1.455500000000000E-006 1.00000000E-037 /hK 400 0.000000000000000E+000 1.00000000E-037 /LJ 1300 -5.400000000000004E-014 1.00000000E-037 /LJJK 2200 2.740000000000000E-012 1.00000000E-037 /LJK 3100 1.059000000000000E-010 1.00000000E-037 /LKKJ 4000 -1.552000000000000E-009 1.00000000E-037 /LK 40300 0.000000000000000E+000 1.00000000E-037 /lJ 41200 0.000000000000000E+000 1.00000000E-037 /lJK 42100 0.000000000000000E+000 1.00000000E-037 /lKJ 43000 5.630000000000018E-010 1.00000000E-037 /lK 5000 -0.000000000000000E+000 1.00000000E-037 /PK 110010000 -6.229522991164127E+001 1.00000000E+000 /chi.aa*3/2 220010000 -5.000128173856612E+001 1.00000000E+000 /chi.aa*3/2 110040000 -9.595263979897409E+000 1.00000000E+000 /chi(b-c)/4 220040000 -7.415997556423141E+000 1.00000000E+000 /chi(b-c)/4 110610000 -5.064000000000000E+001 1.00000000E-037 /chi.ab 220610000 4.099000000000000E+001 1.00000000E-037 /chi.ab ! !-------------------------------------------------------------------------------