Urocanic Acid (conformer I = conformer A), 8-13C Thu Jan 24 19:56:11 2019 -------------------------------------------------------------------------------------========= obs o-c error blends Notes o-c wt / instead of : below denotes (o-c)>3*err -------------------------------------------------------------------------------------========= 1: 7 0 7 8 9 6 0 6 7 8 7565.5620 -0.0267 0.010 2: 9 0 9 10 11 8 0 8 9 10 9699.0210 -0.0050 0.010 3: 9 1 8 10 11 8 1 7 9 10 10019.4780 0.0062 0.010 4: 10 1 9 11 12 9 1 8 10 11 11127.4150 0.0152 0.010 5: 11 2 10 12 13 10 2 9 11 12 11921.0310 0.0027 0.010 6: 12 1 12 13 14 11 1 11 12 13 12632.1870 -0.0243 0.010 7: 13 1 13 14 15 12 1 12 13 14 13678.1830 -0.0181 0.010 8: 13 2 12 14 15 12 2 11 13 14 14078.0190 -0.0159 0.010 9/ 14 1 14 15 16 13 1 13 14 15 14722.8870 0.0307 0.010 10: 15 1 15 16 17 14 1 14 15 16 15766.1880 0.0199 0.010 -------------------------------------------------------------------------------- PARAMETERS IN FIT (values truncated and Nlines statistics): 10000 A / /MHz 4913.88(97) 1 20000 B / /MHz 572.51305(55) 2 30000 C / /MHz 513.10266(55) 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 = -0.001533 MHz, IR AVG = 0.00000 MICROWAVE RMS = 0.018806 MHz, IR RMS = 0.00000 END OF ITERATION 1 OLD, NEW RMS ERROR= 1.88056 1.88056 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"= 7 1 0 1 0 0 0.026700 2.67000 6 7 0 0 7566 7566 v"= 9 2 0 2 0 0 0.005632 0.56321 8 9 0 1 9699 10019 v"=10 1 0 1 0 0 0.015200 1.52000 9 10 1 1 11127 11127 v"=11 1 0 1 0 0 0.002700 0.27000 10 11 2 2 11921 11921 v"=12 1 0 1 0 0 0.024300 2.43000 11 12 1 1 12632 12632 v"=13 2 0 2 0 0 0.017036 1.70356 12 13 1 2 13678 14078 v"=14 1 0 1 0 0 0.030700 3.07000 13 14 1 1 14723 14723 v"=15 1 0 1 0 0 0.019900 1.99000 14 15 1 1 15766 15766 -------------------------------------------------------------------------------------------- total: 10 0 10 0 0 0.018773 1.87725 PARAMETERS IN FIT WITH STANDARD ERRORS ON THOSE THAT ARE FITTED: (values rounded and degrees of freedom, Ndegf=Nlines-Nconst, statistics) 10000 A / /MHz 4913.9(21) 1 20000 B / /MHz 572.5131(12) 2 30000 C / /MHz 513.1027(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 / -0.3862 1.0000 C / -0.8596 -0.0015 1.0000 Mean value of |C.ij|, i.ne.j = 0.4157 Mean value of C.ij, i.ne.j = -0.4157 No correlations with absolute value greater than 0.9950 Worst fitted lines (obs-calc/error): 9: 3.1 1: -2.7 6: -2.4 10: 2.0 7: -1.8 8: -1.6 4: 1.5 3: 0.6 2: -0.5 5: 0.3 9/ 14 1 14 15 16 13 1 13 14 15 14722.8870 0.0307 0.010 1: 7 0 7 8 9 6 0 6 7 8 7565.5620 -0.0267 0.010 6: 12 1 12 13 14 11 1 11 12 13 12632.1870 -0.0243 0.010 10: 15 1 15 16 17 14 1 14 15 16 15766.1880 0.0199 0.010 7: 13 1 13 14 15 12 1 12 13 14 13678.1830 -0.0181 0.010 8: 13 2 12 14 15 12 2 11 13 14 14078.0190 -0.0159 0.010 4: 10 1 9 11 12 9 1 8 10 11 11127.4150 0.0152 0.010 3: 9 1 8 10 11 8 1 7 9 10 10019.4780 0.0062 0.010 2: 9 0 9 10 11 8 0 8 9 10 9699.0210 -0.0050 0.010 5: 11 2 10 12 13 10 2 9 11 12 11921.0310 0.0027 0.010 _____________________________________ __________________________________________/ SPFIT output reformatted with PIFORM