Urocanic Acid (conformer I = conformer A), 10-D Thu Jan 24 19:59:50 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 7467.7900 0.0106 0.010 2: 7 1 6 8 9 6 1 5 7 8 7695.6130 -0.0073 0.010 3: 7 1 7 8 9 6 1 6 7 8 7289.2800 -0.0231 0.010 4: 7 2 5 8 9 6 2 4 7 8 7527.8570 -0.0024 0.010 5: 8 0 8 9 10 7 0 7 8 9 8523.2650 0.0029 0.010 6: 8 1 8 9 10 7 1 7 8 9 8327.9350 0.0136 0.010 7: 8 2 6 9 10 7 2 5 8 9 8612.6710 -0.0029 0.010 8: 8 4 4 9 10 7 4 3 8 9 8575.5640 -0.0063 0.010 9: 8 4 5 8 9 7 4 4 7 8 8575.6550 0.0041 0.010 10: 9 0 9 10 11 8 0 8 9 10 9574.4220 0.0048 0.010 11: 9 1 8 10 11 8 1 7 9 10 9886.8530 0.0018 0.010 12: 9 1 9 10 11 8 1 8 9 10 9365.5290 0.0040 0.010 13: 9 2 7 10 11 8 2 6 9 10 9701.0160 -0.0185 0.010 14: 9 2 8 10 11 8 2 7 9 10 9632.5110 -0.0008 0.010 15: 9 3 6 10 11 8 3 5 9 10 9653.4680 -0.0023 0.010 16: 9 3 7 10 11 8 3 6 9 10 9651.7910 -0.0106 0.010 17: 9 4 5 10 11 8 4 4 9 10 9648.5020 -0.0103 0.010 18: 10 1 9 11 12 9 1 8 10 11 10980.2840 0.0053 0.010 19: 10 1 10 11 12 9 1 9 10 11 10402.0320 0.0018 0.010 20: 11 0 11 12 13 10 0 10 11 12 11662.4760 -0.0077 0.010 21: 11 1 10 12 13 10 1 9 11 12 12071.9500 0.0019 0.010 22: 11 1 11 12 13 10 1 10 11 12 11437.3630 -0.0039 0.010 23: 11 2 9 12 13 10 2 8 11 12 11889.2580 -0.0039 0.010 24: 11 2 10 12 13 10 2 9 11 12 11765.9930 0.0050 0.010 25: 11 3 8 12 13 10 3 7 11 12 11805.3330 0.0029 0.010 26: 12 0 12 13 14 11 0 11 12 13 12699.0650 -0.0039 0.010 27: 12 1 11 13 14 11 1 10 12 13 13161.6170 0.0048 0.010 28: 12 1 12 13 14 11 1 11 12 13 12471.4750 -0.0048 0.010 29: 12 2 10 13 14 11 2 9 12 13 12989.2490 -0.0012 0.010 30: 12 2 11 13 14 11 2 10 12 13 12831.1900 0.0015 0.010 31: 12 3 9 13 14 11 3 8 12 13 12882.9800 0.0042 0.010 32: 12 3 10 13 14 11 3 9 12 13 12875.7840 0.0026 0.010 33: 12 4 8 13 14 11 4 7 12 13 12869.6110 0.0038 0.010 34: 12 4 9 13 14 11 4 8 12 13 12869.5130 0.0262 0.010 35: 12 5 7 13 14 11 5 6 12 13 12865.3600 0.0052 0.010 36: 13 0 13 14 15 12 0 12 13 14 13730.7120 -0.0011 0.010 37: 13 1 12 14 15 12 1 11 13 14 14249.0000 -0.0043 0.010 38: 13 1 13 14 15 12 1 12 13 14 13504.3250 -0.0035 0.010 39: 13 2 11 14 15 12 2 10 13 14 14092.9790 -0.0147 0.010 40: 13 2 12 14 15 12 2 11 13 14 13895.2410 -0.0007 0.010 41: 13 3 10 14 15 12 3 9 13 14 13962.0180 0.0006 0.010 42: 13 3 11 14 15 12 3 10 13 14 13951.2590 0.0022 0.010 43: 13 4 9 14 15 12 4 8 13 14 13944.2250 0.0158 0.010 44: 13 4 10 14 15 12 4 9 13 14 13943.9930 -0.0024 0.010 45: 13 5 8 14 15 12 5 7 13 14 13938.7650 -0.0073 0.010 46: 14 0 14 15 16 13 0 13 14 15 14757.6310 0.0022 0.010 47: 14 1 13 15 16 13 1 12 14 15 15333.8490 0.0108 0.010 48: 14 1 14 15 16 13 1 13 14 15 14535.8810 -0.0065 0.010 49: 14 2 12 15 16 13 2 11 14 15 15200.1840 0.0127 0.010 50: 14 2 13 15 16 13 2 12 14 15 14958.0570 -0.0017 0.010 51: 14 3 11 15 16 13 3 10 14 15 15042.6680 0.0004 0.010 52: 14 3 12 15 16 13 3 11 14 15 15027.0790 0.0057 0.010 53: 14 5 9 15 16 13 5 8 14 15 15012.5010 -0.0015 0.010 54: 15 0 15 16 17 14 0 14 15 16 15780.1750 0.0001 0.010 55: 15 1 14 16 17 14 1 13 15 16 16415.7980 -0.0093 0.010 56: 15 1 15 16 17 14 1 14 15 16 15566.1490 0.0024 0.010 57: 15 2 13 16 17 14 2 12 15 16 16310.2970 -0.0148 0.010 58: 15 2 14 16 17 14 2 13 15 16 16019.5520 -0.0034 0.010 59: 15 3 12 16 17 14 3 11 15 16 16125.1590 -0.0007 0.010 60: 15 3 13 16 17 14 3 12 15 16 16103.1700 0.0015 0.010 61: 15 4 11 16 17 14 4 10 15 16 16095.0830 0.0173 0.010 62: 15 4 12 16 17 14 4 11 15 16 16094.4840 0.0116 0.010 63: 15 5 10 16 17 14 5 9 15 16 16086.5850 0.0145 0.010 64: 16 0 16 17 18 15 0 15 16 17 16798.8100 -0.0235 0.010 65: 16 1 15 17 18 15 1 14 16 17 17494.5810 -0.0070 0.010 66: 16 1 16 17 18 15 1 15 16 17 16595.1130 0.0031 0.010 67: 16 2 14 17 18 15 2 13 16 17 17422.7910 -0.0258 0.010 68: 16 2 15 17 18 15 2 14 16 17 17079.6460 0.0087 0.010 69: 16 3 13 17 18 15 3 12 16 17 17209.7420 -0.0011 0.010 70: 16 3 14 17 18 15 3 13 16 17 17179.4630 -0.0021 0.010 71: 16 4 12 17 18 15 4 11 16 17 17171.4390 0.0093 0.010 72: 16 4 13 17 18 15 4 12 16 17 17170.4990 0.0070 0.010 73: 17 1 17 18 19 16 1 16 17 18 17622.7980 0.0031 0.010 74: 17 2 16 18 19 16 2 15 17 18 18138.2390 -0.0061 0.010 75: 17 3 15 18 19 16 3 14 17 18 18255.8750 0.0020 0.010 -------------------------------------------------------------------------------- PARAMETERS IN FIT (values truncated and Nlines statistics): 10000 A / /MHz 4900.600(84) 1 20000 B / /MHz 564.77641(22) 2 30000 C / /MHz 506.66571(23) 3 1100 DJK / /kHz [ 0.0183] 4 200 DJ / /kHz 0.00768(37) 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 = -0.000121 MHz, IR AVG = 0.00000 MICROWAVE RMS = 0.008963 MHz, IR RMS = 0.00000 END OF ITERATION 1 OLD, NEW RMS ERROR= 0.89631 0.89631 distinct frequency lines in fit: 75 distinct parameters of fit: 4 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 5 0 5 0 0 0.012015 1.20152 6 8 0 4 7289 8576 v"= 8 4 0 4 0 0 0.007770 0.77697 7 8 0 4 8328 8613 v"= 9 8 0 8 0 0 0.008724 0.87243 8 9 0 4 9366 9887 v"=10 2 0 2 0 0 0.003958 0.39579 9 10 1 1 10402 10980 v"=11 6 0 6 0 0 0.004596 0.45958 10 11 0 3 11437 12072 v"=12 10 0 10 0 0 0.009040 0.90405 11 12 0 5 12471 13162 v"=13 10 0 10 0 0 0.007499 0.74995 12 13 0 5 13504 14249 v"=14 8 0 8 0 0 0.006734 0.67343 13 14 0 5 14536 15334 v"=15 10 0 10 0 0 0.009847 0.98473 14 15 0 5 15566 16416 v"=16 9 0 9 0 0 0.012881 1.28811 15 16 0 4 16595 17495 v"=17 3 0 3 0 0 0.004116 0.41158 16 17 1 3 17623 18256 -------------------------------------------------------------------------------------------- total: 75 0 75 0 0 0.008934 0.89343 PARAMETERS IN FIT WITH STANDARD ERRORS ON THOSE THAT ARE FITTED: (values rounded and degrees of freedom, Ndegf=Nlines-Nconst, statistics) 10000 A / /MHz 4900.600(77) 1 20000 B / /MHz 564.77642(20) 2 30000 C / /MHz 506.66571(21) 3 1100 DJK / /kHz [ 0.0183] 4 200 DJ / /kHz 0.00768(34) 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 / -DJ / A / 1.0000 B / 0.5041 1.0000 C / -0.5132 -0.1890 1.0000 -DJ / -0.0064 -0.5754 -0.6339 1.0000 Mean value of |C.ij|, i.ne.j = 0.4037 Mean value of C.ij, i.ne.j = -0.2356 No correlations with absolute value greater than 0.9950 Worst fitted lines (obs-calc/error): 34: 2.6 67: -2.6 64: -2.4 3: -2.3 13: -1.8 61: 1.7 43: 1.6 57: -1.5 39: -1.5 63: 1.4 6: 1.4 49: 1.3 62: 1.2 47: 1.1 16: -1.1 1: 1.1 17: -1.0 71: 0.9 55: -0.9 68: 0.9 20: -0.8 2: -0.7 45: -0.7 65: -0.7 72: 0.7 48: -0.6 8: -0.6 74: -0.6 52: 0.6 18: 0.5 35: 0.5 24: 0.5 27: 0.5 10: 0.5 28: -0.5 37: -0.4 31: 0.4 9: 0.4 12: 0.4 26: -0.4 22: -0.4 23: -0.4 33: 0.4 38: -0.3 58: -0.3 66: 0.3 73: 0.3 7: -0.3 25: 0.3 5: 0.3 34: 12 4 9 13 14 11 4 8 12 13 12869.5130 0.0262 0.010 67: 16 2 14 17 18 15 2 13 16 17 17422.7910 -0.0258 0.010 64: 16 0 16 17 18 15 0 15 16 17 16798.8100 -0.0235 0.010 3: 7 1 7 8 9 6 1 6 7 8 7289.2800 -0.0231 0.010 13: 9 2 7 10 11 8 2 6 9 10 9701.0160 -0.0185 0.010 61: 15 4 11 16 17 14 4 10 15 16 16095.0830 0.0173 0.010 43: 13 4 9 14 15 12 4 8 13 14 13944.2250 0.0158 0.010 57: 15 2 13 16 17 14 2 12 15 16 16310.2970 -0.0148 0.010 39: 13 2 11 14 15 12 2 10 13 14 14092.9790 -0.0147 0.010 63: 15 5 10 16 17 14 5 9 15 16 16086.5850 0.0145 0.010 _____________________________________ __________________________________________/ SPFIT output reformatted with PIFORM