Urocanic Acid (conformer IV = conformer D) Thu Jan 24 20:04:06 2019 -------------------------------------------------------------------------------------========= obs o-c error blends Notes o-c wt / instead of : below denotes (o-c)>3*err -------------------------------------------------------------------------------------========= 1: 5 0 5 6 7 4 0 4 5 6 5431.8590 -0.0064 0.010 2: 5 1 5 6 7 4 1 4 5 6 5292.0860 0.0010 0.010 3: 6 1 5 7 8 5 1 4 6 7 6707.1840 0.0138 0.010 4: 6 1 6 7 8 5 1 5 6 7 6348.8840 0.0022 0.010 5: 7 0 7 8 9 6 0 6 7 8 7587.6370 0.0185 0.010 6: 7 1 6 8 9 6 1 5 7 8 7822.5900 -0.0012 0.010 7: 7 1 7 8 9 6 1 6 7 8 7404.8150 -0.0072 0.010 8: 7 2 5 8 9 6 2 4 7 8 7651.1330 0.0118 0.010 9: 8 0 8 9 10 7 0 7 8 9 8659.6080 0.0241 0.010 10: 8 1 7 9 10 7 1 6 8 9 8936.8240 0.0011 0.010 11: 8 1 8 9 10 7 1 7 8 9 8459.7900 -0.0040 0.010 12: 8 2 6 9 10 7 2 5 8 9 8754.0860 0.0085 0.010 13: 8 2 7 9 10 7 2 6 8 9 8703.0800 0.0021 0.010 14: 9 0 9 10 11 8 0 8 9 10 9726.9860 -0.0042 0.010 15: 9 1 8 10 11 8 1 7 9 10 10049.6560 0.0000 0.010 16: 9 1 9 10 11 8 1 8 9 10 9513.6930 -0.0036 0.010 17: 9 2 7 10 11 8 2 6 9 10 9860.7650 0.0004 0.010 18: 9 2 8 10 11 8 2 7 9 10 9788.3660 0.0057 0.010 19/ 9 3 6 10 11 8 3 5 9 10 9810.5110 -0.0322 0.010 20: 9 4 5 10 11 8 4 4 9 10 9805.2480 -0.0134 0.010 21: 9 5 4 10 11 8 5 3 9 10 9803.3810 0.0209 0.010 22: 10 0 10 11 12 9 0 9 10 11 10789.4650 -0.0224 0.010 23: 10 1 9 11 12 9 1 8 10 11 11160.8720 0.0077 0.010 24: 10 1 10 11 12 9 1 9 10 11 10566.4400 -0.0033 0.010 25: 10 2 8 11 12 9 2 7 10 11 10971.4250 -0.0042 0.010 26: 10 2 9 11 12 9 2 8 10 11 10872.7390 0.0161 0.010 27: 11 1 10 12 13 10 1 9 11 12 12270.2060 0.0025 0.010 28: 11 1 11 12 13 10 1 10 11 12 11617.9620 -0.0001 0.010 29: 11 2 9 12 13 10 2 8 11 12 12086.1830 -0.0096 0.010 30: 11 2 10 12 13 10 2 9 11 12 11956.0730 0.0061 0.010 31: 11 3 8 12 13 10 3 7 11 12 11997.7370 -0.0034 0.010 32: 11 3 9 12 13 10 3 8 11 12 11992.7070 0.0076 0.010 33: 12 0 12 13 14 11 0 11 12 13 12898.9720 -0.0264 0.010 34: 12 1 11 13 14 11 1 10 12 13 13377.4070 -0.0022 0.010 35: 12 1 12 13 14 11 1 11 12 13 12668.1990 0.0020 0.010 36: 12 2 10 13 14 11 2 9 12 13 13205.0110 -0.0116 0.010 37: 12 2 11 13 14 11 2 10 12 13 13038.2970 0.0028 0.010 38: 12 3 9 13 14 11 3 8 12 13 13093.1620 -0.0080 0.010 39: 12 3 10 13 14 11 3 9 12 13 13085.3530 0.0062 0.010 40: 13 0 13 14 15 12 0 12 13 14 13946.0030 -0.0179 0.010 41: 13 1 12 14 15 12 1 11 13 14 14482.1980 0.0018 0.010 42: 13 1 13 14 15 12 1 12 13 14 13717.1080 0.0005 0.010 43: 13 2 11 14 15 12 2 10 13 14 14327.7160 -0.0065 0.010 44: 13 2 12 14 15 12 2 11 13 14 14119.3190 0.0101 0.010 45: 13 3 10 14 15 12 3 9 13 14 14190.0910 -0.0007 0.010 46: 13 3 11 14 15 12 3 10 13 14 14178.4000 0.0080 0.010 47: 13 4 9 14 15 12 4 8 13 14 14171.0950 0.0071 0.010 48: 13 4 10 14 15 12 4 9 13 14 14170.8550 0.0063 0.010 49: 13 6 7 14 15 12 6 6 13 14 14162.3400 -0.0089 0.010 50: 13 7 6 14 15 12 7 5 13 14 14160.5800 -0.0020 0.010 51: 14 0 14 15 16 13 0 13 14 15 14988.1530 -0.0173 0.010 52: 14 1 13 15 16 13 1 12 14 15 15584.2480 -0.0095 0.010 53: 14 1 14 15 16 13 1 13 14 15 14764.6760 0.0061 0.010 54/ 14 2 12 15 16 13 2 11 14 15 15453.9600 0.0357 0.010 55: 14 2 13 15 16 13 2 12 14 15 15199.0170 -0.0002 0.010 56: 14 3 11 15 16 13 3 10 14 15 15288.7260 -0.0068 0.010 57: 14 3 12 15 16 13 3 11 14 15 15271.7840 0.0020 0.010 58: 15 0 15 16 17 14 0 14 15 16 16025.8470 -0.0068 0.010 59: 15 1 14 16 17 14 1 13 15 16 16683.2860 0.0201 0.010 60: 15 1 15 16 17 14 1 14 15 16 15810.8860 0.0099 0.010 61: 15 2 13 16 17 14 2 12 15 16 16583.0840 -0.0174 0.010 62: 15 2 14 16 17 14 2 13 15 16 16277.3330 0.0054 0.010 63: 15 3 12 16 17 14 3 11 15 16 16389.3330 -0.0134 0.010 64: 15 3 13 16 17 14 3 12 15 16 16365.4550 0.0073 0.010 65: 15 4 11 16 17 14 4 10 15 16 16357.1920 0.0039 0.010 66: 15 4 12 16 17 14 4 11 15 16 16356.5360 0.0116 0.010 67: 15 6 9 16 17 14 6 8 15 16 16343.6230 0.0059 0.010 68: 16 0 16 17 18 15 0 15 16 17 17059.5950 -0.0083 0.010 69: 16 1 16 17 18 15 1 15 16 17 16855.7400 0.0063 0.010 70: 16 2 14 17 18 15 2 13 16 17 17714.5720 -0.0256 0.010 71: 16 2 15 17 18 15 2 14 16 17 17354.1590 0.0027 0.010 72: 16 3 13 17 18 15 3 12 16 17 17492.1720 -0.0258 0.010 73: 16 3 14 17 18 15 3 13 16 17 17459.3040 -0.0007 0.010 74: 16 4 12 17 18 15 4 11 16 17 17451.2350 0.0015 0.010 75: 16 4 13 17 18 15 4 12 16 17 17450.1910 0.0064 0.010 76: 16 5 11 17 18 15 5 10 16 17 17440.1590 -0.0017 0.010 77: 16 6 10 17 18 15 6 9 16 17 17434.6530 0.0210 0.010 78: 16 7 9 17 18 15 7 8 16 17 17431.3340 -0.0262 0.010 79: 17 0 17 18 19 16 0 16 17 18 18090.0410 0.0062 0.010 80: 17 1 17 18 19 16 1 16 17 18 17899.2720 0.0077 0.010 81: 17 2 16 18 19 16 2 15 17 18 18429.4260 0.0057 0.010 82: 17 6 11 18 19 16 6 10 17 18 18525.9460 0.0215 0.010 83: 17 7 10 18 19 16 7 9 17 18 18521.9940 -0.0100 0.010 -------------------------------------------------------------------------------- PARAMETERS IN FIT (values truncated and Nlines statistics): 10000 A / /MHz 4907.691(83) 1 20000 B / /MHz 574.28994(22) 2 30000 C / /MHz 514.53661(23) 3 1100 DJK / /kHz 0.0508(36) 4 200 DJ / /kHz 0.00783(35) 5 110010000 (1 N-14) /MHz [ 1.9099254] 6 110040000 (1 N-14) /MHz [ 0.89246083] 7 110610000 (1 N-14) /MHz [-0.090142871] 8 220010000 (3 N-14) /MHz [ 2.1725211] 9 220040000 (3 N-14) /MHz [-1.6246953] 10 220610000 (3 N-14) /MHz [ 1.5169725] 11 MICROWAVE AVG = 0.000157 MHz, IR AVG = 0.00000 MICROWAVE RMS = 0.012167 MHz, IR RMS = 0.00000 END OF ITERATION 1 OLD, NEW RMS ERROR= 1.21673 1.21673 distinct frequency lines in fit: 83 distinct parameters of fit: 5 MICROWAVE lines fitted lines lines RMS RMS ERROR J range Ka range freq. range total dv=0 dv.ne.0 UNFITTD e>900 v"= 5 2 0 2 0 0 0.004580 0.45804 4 5 0 1 5292 5432 v"= 6 2 0 2 0 0 0.009881 0.98813 5 6 1 1 6349 6707 v"= 7 4 0 4 0 0 0.011563 1.15625 6 7 0 2 7405 7823 v"= 8 5 0 5 0 0 0.011616 1.16162 7 8 0 2 8460 8937 v"= 9 8 0 8 0 0 0.014648 1.46478 8 9 0 5 9514 10050 v"=10 5 0 5 0 0 0.013029 1.30291 9 10 0 2 10566 11161 v"=11 6 0 6 0 0 0.005845 0.58445 10 11 1 3 11618 12270 v"=12 7 0 7 0 0 0.011654 1.16536 11 12 0 3 12668 13377 v"=13 11 0 11 0 0 0.008011 0.80111 12 13 0 7 13717 14482 v"=14 7 0 7 0 0 0.015818 1.58183 13 14 0 3 14765 15584 v"=15 10 0 10 0 0 0.011391 1.13913 14 15 0 6 15811 16683 v"=16 11 0 11 0 0 0.015406 1.54063 15 16 0 7 16856 17715 v"=17 5 0 5 0 0 0.011768 1.17683 16 17 0 7 17899 18526 -------------------------------------------------------------------------------------------- total: 83 0 83 0 0 0.012137 1.21368 PARAMETERS IN FIT WITH STANDARD ERRORS ON THOSE THAT ARE FITTED: (values rounded and degrees of freedom, Ndegf=Nlines-Nconst, statistics) 10000 A / /MHz 4907.69(10) 1 20000 B / /MHz 574.28994(27) 2 30000 C / /MHz 514.53661(29) 3 1100 DJK / /kHz 0.0508(45) 4 200 DJ / /kHz 0.00783(43) 5 110010000 (1 N-14) /MHz [ 1.9099254] 6 110040000 (1 N-14) /MHz [ 0.89246083] 7 110610000 (1 N-14) /MHz [-0.090142871] 8 220010000 (3 N-14) /MHz [ 2.1725211] 9 220040000 (3 N-14) /MHz [-1.6246953] 10 220610000 (3 N-14) /MHz [ 1.5169725] 11 CORRELATION COEFFICIENTS, C.ij: A / B / C / -DJK / -DJ / A / 1.0000 B / 0.5680 1.0000 C / -0.5492 -0.2958 1.0000 -DJK / 0.1523 -0.0298 0.1148 1.0000 -DJ / -0.0427 -0.4514 -0.6183 -0.3636 1.0000 Mean value of |C.ij|, i.ne.j = 0.3186 Mean value of C.ij, i.ne.j = -0.1516 No correlations with absolute value greater than 0.9950 Worst fitted lines (obs-calc/error): 54: 3.6 19: -3.2 33: -2.6 78: -2.6 72: -2.6 70: -2.6 9: 2.4 22: -2.2 82: 2.1 77: 2.1 21: 2.1 59: 2.0 5: 1.8 40: -1.8 61: -1.7 51: -1.7 26: 1.6 3: 1.4 20: -1.3 63: -1.3 8: 1.2 66: 1.2 36: -1.2 44: 1.0 83: -1.0 60: 1.0 29: -1.0 52: -0.9 49: -0.9 12: 0.9 68: -0.8 38: -0.8 46: 0.8 23: 0.8 80: 0.8 32: 0.8 64: 0.7 7: -0.7 47: 0.7 56: -0.7 58: -0.7 43: -0.6 1: -0.6 75: 0.6 69: 0.6 48: 0.6 39: 0.6 79: 0.6 53: 0.6 30: 0.6 54/ 14 2 12 15 16 13 2 11 14 15 15453.9600 0.0357 0.010 19/ 9 3 6 10 11 8 3 5 9 10 9810.5110 -0.0322 0.010 33: 12 0 12 13 14 11 0 11 12 13 12898.9720 -0.0264 0.010 78: 16 7 9 17 18 15 7 8 16 17 17431.3340 -0.0262 0.010 72: 16 3 13 17 18 15 3 12 16 17 17492.1720 -0.0258 0.010 70: 16 2 14 17 18 15 2 13 16 17 17714.5720 -0.0256 0.010 9: 8 0 8 9 10 7 0 7 8 9 8659.6080 0.0241 0.010 22: 10 0 10 11 12 9 0 9 10 11 10789.4650 -0.0224 0.010 82: 17 6 11 18 19 16 6 10 17 18 18525.9460 0.0215 0.010 77: 16 6 10 17 18 15 6 9 16 17 17434.6530 0.0210 0.010 _____________________________________ __________________________________________/ SPFIT output reformatted with PIFORM