Urocanic Acid (conformer I = conformer A), 5-13C Thu Jan 24 19:56:02 2019 -------------------------------------------------------------------------------------========= obs o-c error blends Notes o-c wt / instead of : below denotes (o-c)>3*err -------------------------------------------------------------------------------------========= 1: 9 0 9 10 11 8 0 8 9 10 9709.0900 0.0107 0.010 2: 9 1 8 10 11 8 1 7 9 10 10035.8620 0.0050 0.010 3: 10 0 10 11 12 9 0 9 10 11 10769.0230 -0.0296 0.010 4/ 11 1 10 12 13 10 1 9 11 12 12252.9300 0.0365 0.010 5/ 11 2 10 12 13 10 2 9 11 12 11936.2480 -0.0319 0.010 6: 12 1 12 13 14 11 1 11 12 13 12642.8640 -0.0230 0.010 7: 13 1 13 14 15 12 1 12 13 14 13689.4960 -0.0088 0.010 8: 13 2 12 14 15 12 2 11 13 14 14095.5600 -0.0260 0.010 9: 14 1 14 15 15 13 1 13 14 14 14734.7520 0.0262 0.010 10/ 15 1 15 16 15 14 1 14 15 14 15778.6300 0.0310 0.010 -------------------------------------------------------------------------------- PARAMETERS IN FIT (values truncated and Nlines statistics): 10000 A / /MHz 4849.35(58) 1 20000 B / /MHz 573.69414(53) 2 30000 C / /MHz 513.39407(42) 3 1100 DJK / /kHz [ 0.0183] 4 200 DJ / /kHz [ 0.00819] 5 110010000 (1 N-14) /MHz [ 1.982] 6 110040000 (1 N-14) /MHz [ 1.009] 7 110610000 (1 N-14) /MHz [ 0.032] 8 220010000 (3 N-14) /MHz [-0.201] 9 220040000 (3 N-14) /MHz [-1.182] 10 220610000 (3 N-14) /MHz [-2.934] 11 MICROWAVE AVG = -0.000982 MHz, IR AVG = 0.00000 MICROWAVE RMS = 0.025128 MHz, IR RMS = 0.00000 END OF ITERATION 1 OLD, NEW RMS ERROR= 2.51276 2.51276 distinct frequency lines in fit: 10 distinct parameters of fit: 3 MICROWAVE lines fitted lines lines RMS RMS ERROR J range Ka range freq. range total dv=0 dv.ne.0 UNFITTD e>900 v"= 9 2 0 2 0 0 0.008351 0.83513 8 9 0 1 9709 10036 v"=10 1 0 1 0 0 0.029600 2.96000 9 10 0 0 10769 10769 v"=11 2 0 2 0 0 0.034277 3.42773 10 11 1 2 11936 12253 v"=12 1 0 1 0 0 0.023000 2.30000 11 12 1 1 12643 12643 v"=13 2 0 2 0 0 0.019409 1.94093 12 13 1 2 13689 14096 v"=14 1 0 1 0 0 0.026200 2.62000 13 14 1 1 14735 14735 v"=15 1 0 1 0 0 0.031000 3.10000 14 15 1 1 15779 15779 -------------------------------------------------------------------------------------------- total: 10 0 10 0 0 0.025091 2.50906 PARAMETERS IN FIT WITH STANDARD ERRORS ON THOSE THAT ARE FITTED: (values rounded and degrees of freedom, Ndegf=Nlines-Nconst, statistics) 10000 A / /MHz 4849.4(17) 1 20000 B / /MHz 573.6941(15) 2 30000 C / /MHz 513.3941(12) 3 1100 DJK / /kHz [ 0.0183] 4 200 DJ / /kHz [ 0.00819] 5 110010000 (1 N-14) /MHz [ 1.982] 6 110040000 (1 N-14) /MHz [ 1.009] 7 110610000 (1 N-14) /MHz [ 0.032] 8 220010000 (3 N-14) /MHz [-0.201] 9 220040000 (3 N-14) /MHz [-1.182] 10 220610000 (3 N-14) /MHz [-2.934] 11 CORRELATION COEFFICIENTS, C.ij: A / B / C / A / 1.0000 B / -0.3519 1.0000 C / -0.7516 -0.1751 1.0000 Mean value of |C.ij|, i.ne.j = 0.4262 Mean value of C.ij, i.ne.j = -0.4262 No correlations with absolute value greater than 0.9950 Worst fitted lines (obs-calc/error): 4: 3.6 5: -3.2 10: 3.1 3: -3.0 9: 2.6 8: -2.6 6: -2.3 1: 1.1 7: -0.9 2: 0.5 4/ 11 1 10 12 13 10 1 9 11 12 12252.9300 0.0365 0.010 5/ 11 2 10 12 13 10 2 9 11 12 11936.2480 -0.0319 0.010 10/ 15 1 15 16 15 14 1 14 15 14 15778.6300 0.0310 0.010 3: 10 0 10 11 12 9 0 9 10 11 10769.0230 -0.0296 0.010 9: 14 1 14 15 15 13 1 13 14 14 14734.7520 0.0262 0.010 8: 13 2 12 14 15 12 2 11 13 14 14095.5600 -0.0260 0.010 6: 12 1 12 13 14 11 1 11 12 13 12642.8640 -0.0230 0.010 1: 9 0 9 10 11 8 0 8 9 10 9709.0900 0.0107 0.010 7: 13 1 13 14 15 12 1 12 13 14 13689.4960 -0.0088 0.010 2: 9 1 8 10 11 8 1 7 9 10 10035.8620 0.0050 0.010 _____________________________________ __________________________________________/ SPFIT output reformatted with PIFORM