Urocanic Acid (conformer I = conformer A), 4-13C Thu Jan 24 19:55:59 2019 -------------------------------------------------------------------------------------========= obs o-c error blends Notes o-c wt / instead of : below denotes (o-c)>3*err -------------------------------------------------------------------------------------========= 1: 10 1 9 11 12 9 1 8 10 11 11193.5660 -0.0060 0.010 2: 11 1 10 12 13 10 1 9 11 12 12306.0920 -0.0120 0.010 3: 12 0 12 13 14 11 0 11 12 13 12934.5650 0.0041 0.010 4: 12 1 11 13 14 11 1 10 12 13 13416.4610 -0.0168 0.010 5: 12 1 12 13 14 11 1 11 12 13 12702.7830 -0.0078 0.010 6: 13 1 13 14 15 12 1 12 13 14 13754.5280 0.0109 0.010 7: 15 1 15 16 15 14 1 14 15 14 15853.8780 -0.0016 0.010 8/ 15 2 14 16 17 14 2 13 15 16 16323.4060 0.0489 0.010 9: 16 1 16 17 18 15 1 15 16 17 16901.4940 -0.0258 0.010 -------------------------------------------------------------------------------- PARAMETERS IN FIT (values truncated and Nlines statistics): 10000 A / /MHz 4918.27(43) 1 20000 B / /MHz 576.03529(44) 2 30000 C / /MHz 515.89938(36) 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 = -0.000678 MHz, IR AVG = 0.00000 MICROWAVE RMS = 0.020357 MHz, IR RMS = 0.00000 END OF ITERATION 1 OLD, NEW RMS ERROR= 2.03566 2.03566 distinct frequency lines in fit: 9 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"=10 1 0 1 0 0 0.006000 0.60000 9 10 1 1 11194 11194 v"=11 1 0 1 0 0 0.012000 1.20000 10 11 1 1 12306 12306 v"=12 3 0 3 0 0 0.010953 1.09528 11 12 0 1 12703 13416 v"=13 1 0 1 0 0 0.010900 1.09000 12 13 1 1 13755 13755 v"=15 2 0 2 0 0 0.034596 3.45960 14 15 1 2 15854 16323 v"=16 1 0 1 0 0 0.025800 2.58000 15 16 1 1 16901 16901 -------------------------------------------------------------------------------------------- total: 9 0 9 0 0 0.020325 2.03254 PARAMETERS IN FIT WITH STANDARD ERRORS ON THOSE THAT ARE FITTED: (values rounded and degrees of freedom, Ndegf=Nlines-Nconst, statistics) 10000 A / /MHz 4918.3(10) 1 20000 B / /MHz 576.0353(10) 2 30000 C / /MHz 515.89938(89) 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 / -0.3609 1.0000 C / -0.7292 -0.1531 1.0000 Mean value of |C.ij|, i.ne.j = 0.4144 Mean value of C.ij, i.ne.j = -0.4144 No correlations with absolute value greater than 0.9950 Worst fitted lines (obs-calc/error): 8: 4.9 9: -2.6 4: -1.7 2: -1.2 6: 1.1 5: -0.8 1: -0.6 3: 0.4 7: -0.2 8/ 15 2 14 16 17 14 2 13 15 16 16323.4060 0.0489 0.010 9: 16 1 16 17 18 15 1 15 16 17 16901.4940 -0.0258 0.010 4: 12 1 11 13 14 11 1 10 12 13 13416.4610 -0.0168 0.010 2: 11 1 10 12 13 10 1 9 11 12 12306.0920 -0.0120 0.010 6: 13 1 13 14 15 12 1 12 13 14 13754.5280 0.0109 0.010 5: 12 1 12 13 14 11 1 11 12 13 12702.7830 -0.0078 0.010 1: 10 1 9 11 12 9 1 8 10 11 11193.5660 -0.0060 0.010 3: 12 0 12 13 14 11 0 11 12 13 12934.5650 0.0041 0.010 7: 15 1 15 16 15 14 1 14 15 14 15853.8780 -0.0016 0.010 _____________________________________ __________________________________________/ SPFIT output reformatted with PIFORM