Urocanic Acid (conformer III = conformer C) Thu Jan 24 20:04:01 2019 -------------------------------------------------------------------------------------========= obs o-c error blends Notes o-c wt / instead of : below denotes (o-c)>3*err -------------------------------------------------------------------------------------========= 1: 3 2 1 3 2 2 1 2 2 1 16504.7030 0.0296 0.010 2: 3 2 1 3 4 2 1 2 2 3 16505.0000 0.0143 0.010 3: 3 2 1 4 4 2 1 2 3 3 16506.4620 -0.0079 0.010 4: 3 2 1 4 5 2 1 2 3 4 16505.7440 0.0117 0.010 5: 3 2 2 2 1 2 1 1 1 0 16328.4960 0.0028 0.010 6: 3 2 2 2 2 2 1 1 1 1 16326.7410 -0.0279 0.010 7: 3 2 2 2 3 2 1 1 2 2 16327.0290 0.0025 0.010 8/ 3 2 2 2 3 3 1 3 2 3 13356.0100 -0.0361 0.010 9: 3 2 2 3 2 2 1 1 2 1 16328.9600 0.0282 0.010 10: 3 2 2 3 2 3 1 3 3 2 13354.5430 0.0154 0.010 11: 3 2 2 3 4 2 1 1 2 3 16328.3600 0.0038 0.010 12: 3 2 2 3 4 3 1 3 3 4 13354.7320 0.0049 0.010 13: 3 2 2 4 3 2 1 1 3 2 16328.7620 0.0060 0.010 14: 3 2 2 4 3 3 1 3 3 3 13355.0780 0.0007 0.010 15: 3 2 2 4 4 2 1 1 3 3 16326.8750 -0.0101 0.010 16: 3 2 2 4 4 3 1 3 4 4 13356.2330 -0.0250 0.010 17: 3 2 2 4 5 2 1 1 3 4 16328.0220 -0.0121 0.010 18: 3 2 2 4 5 3 1 3 4 5 13355.6270 0.0133 0.010 19: 4 2 3 3 4 4 1 4 3 4 13473.1500 -0.0195 0.010 20/ 4 2 3 4 3 4 1 4 3 3 13473.9170 -0.0353 0.010 21: 4 2 3 4 4 3 1 2 3 3 17318.0130 -0.0229 0.010 22/ 4 2 3 4 5 4 1 4 4 5 13472.0700 -0.0779 0.010 23/ 4 2 3 5 5 4 1 4 5 5 13473.7080 0.0385 0.010 24/ 4 2 3 5 6 3 1 2 4 5 17318.7780 -0.0433 0.010 25: 4 2 3 5 6 4 1 4 5 6 13472.9180 0.0212 0.010 26: 5 2 4 4 3 4 1 3 3 2 18280.6010 -0.0097 0.010 27: 5 2 4 4 5 5 1 5 4 5 13620.0900 0.0082 0.010 28: 5 2 4 5 4 5 1 5 4 4 13620.9940 -0.0019 0.010 29: 5 2 4 5 5 4 1 3 4 4 18279.7510 0.0138 0.010 30/ 5 2 4 5 6 4 1 3 4 5 18280.8900 -0.0501 0.010 31: 5 2 4 6 5 4 1 3 5 4 18280.7390 -0.0041 0.010 32: 5 2 4 6 5 5 1 5 6 5 13619.7680 -0.0030 0.010 33: 5 2 4 6 6 5 1 5 6 6 13620.7680 0.0280 0.010 34: 5 2 4 6 7 4 1 3 5 6 18280.4030 -0.0136 0.010 35/ 5 2 4 6 7 5 1 5 6 7 13619.9170 0.0331 0.010 36: 6 2 5 5 5 6 1 6 6 5 13795.8350 0.0078 0.010 37/ 6 2 5 6 5 6 1 6 5 5 13797.8620 -0.0503 0.010 38: 6 2 5 6 6 6 1 6 6 6 13796.9320 0.0044 0.010 39/ 6 2 5 6 7 6 1 6 6 7 13796.0330 -0.0650 0.010 40: 6 2 5 7 6 6 1 6 7 6 13796.6690 0.0124 0.010 41/ 6 2 5 7 7 6 1 6 7 7 13797.7250 0.0419 0.010 42: 6 2 5 7 8 6 1 6 7 8 13796.7880 0.0202 0.010 43: 7 0 7 8 9 6 0 6 7 8 7516.2800 0.0002 0.010 44: 7 1 6 8 9 6 1 5 7 8 7744.8840 -0.0037 0.010 45: 7 1 7 8 9 6 1 6 7 8 7337.0580 -0.0121 0.010 46: 7 2 5 8 9 6 2 4 7 8 7576.4080 0.0117 0.010 47: 7 2 6 8 9 6 2 5 7 8 7544.0550 -0.0178 0.010 48: 8 0 8 9 10 7 0 7 8 9 8578.7010 0.0199 0.010 49: 8 1 7 9 10 7 1 6 8 9 8848.2020 0.0008 0.010 50: 8 1 8 8 7 7 0 7 7 6 12017.0440 -0.0100 0.010 51: 8 1 8 8 8 7 0 7 7 7 12016.0540 -0.0012 0.010 52: 8 1 8 8 9 7 0 7 7 8 12016.9190 -0.0166 0.010 53/ 8 1 8 9 9 7 0 7 8 8 12015.5180 0.0303 0.010 54: 8 1 8 9 10 7 1 7 8 9 8382.5060 -0.0046 0.010 55: 8 2 6 9 10 7 2 5 8 9 8668.1700 0.0099 0.010 56: 8 2 7 9 10 7 2 6 8 9 8619.8680 -0.0018 0.010 57: 9 0 9 10 11 8 0 8 9 10 9636.7540 0.0050 0.010 58: 9 1 8 10 11 8 1 7 9 10 9950.1950 -0.0008 0.010 59: 9 1 9 9 9 8 0 8 8 8 12864.3060 -0.0142 0.010 60/ 9 1 9 9 10 8 0 8 8 9 12865.2110 0.0342 0.010 61: 9 1 9 10 11 8 0 8 9 10 12864.6910 0.0151 0.010 62: 9 2 7 10 11 8 2 6 9 10 9763.4830 0.0100 0.010 63: 9 2 8 10 11 8 2 7 9 10 9694.8960 0.0054 0.010 64: 9 4 5 10 11 8 4 4 9 10 9710.8830 -0.0067 0.010 65: 10 1 9 11 12 9 1 8 10 11 11050.6600 0.0000 0.010 66: 10 1 10 10 10 9 0 9 9 9 13697.8220 -0.0228 0.010 67: 10 1 10 10 11 9 0 9 9 10 13698.6960 0.0283 0.010 68/ 10 1 10 11 11 9 0 9 10 10 13697.3620 0.0350 0.010 69: 10 1 10 11 12 9 1 9 10 11 10470.2510 -0.0077 0.010 70/ 10 2 9 9 9 10 1 10 9 9 14809.0090 0.0308 0.010 71: 10 2 9 9 10 10 1 10 9 10 14807.9650 0.0128 0.010 72/ 10 2 9 10 9 10 1 10 10 9 14807.1580 0.0567 0.010 73: 10 2 9 10 10 10 1 10 10 10 14808.2230 0.0087 0.010 74/ 11 0 11 12 13 10 0 10 11 12 11738.5760 -0.0411 0.010 75: 11 1 10 12 13 10 1 9 11 12 12149.3740 0.0089 0.010 76: 11 1 11 12 13 10 1 10 11 12 11512.4090 -0.0032 0.010 77: 11 2 9 12 13 10 2 8 11 12 11965.6270 0.0041 0.010 78: 11 2 10 12 13 10 2 9 11 12 11842.2300 0.0040 0.010 79: 11 3 9 12 13 10 3 8 11 12 11876.9590 -0.0052 0.010 80: 12 1 11 13 14 11 1 10 12 13 13246.0650 0.0011 0.010 81: 12 2 10 13 14 11 2 9 12 13 13072.5880 0.0007 0.010 82: 12 2 11 13 14 11 2 10 12 13 12914.3570 0.0030 0.010 83: 12 3 9 13 14 11 3 8 12 13 12966.1720 0.0010 0.010 84: 12 3 10 13 14 11 3 9 12 13 12959.0010 0.0100 0.010 85: 12 5 7 12 13 11 5 6 11 12 12948.6020 0.0246 0.010 86/ 12 5 7 13 14 11 5 6 12 13 12948.4940 -0.0443 0.010 87: 13 0 13 14 15 12 0 12 13 14 13820.6270 0.0248 0.010 88: 13 1 12 14 15 12 1 11 13 14 14340.4890 -0.0010 0.010 89: 13 1 13 14 15 12 1 12 13 14 13593.0030 0.0029 0.010 90: 13 2 11 14 15 12 2 10 13 14 14183.3100 -0.0083 0.010 91: 13 2 12 14 15 12 2 11 13 14 13985.3590 0.0257 0.010 92: 13 3 10 14 15 12 3 9 13 14 14052.1500 0.0031 0.010 93: 13 3 11 14 15 12 3 10 13 14 14041.4130 0.0055 0.010 94: 13 5 8 14 15 12 5 7 13 14 14028.8910 -0.0014 0.010 95/ 14 0 14 15 16 13 0 13 14 15 14854.3400 -0.0322 0.010 96: 14 1 13 15 16 13 1 12 14 15 15432.3490 -0.0079 0.010 97: 14 1 14 14 14 13 0 13 13 13 16956.6080 0.0069 0.010 98: 14 1 14 15 15 13 0 13 14 14 16956.1910 -0.0206 0.010 99/ 14 1 14 15 16 13 0 13 14 15 16956.9060 0.0453 0.010 100: 14 1 14 15 16 13 1 13 14 15 14631.3610 -0.0070 0.010 101: 14 2 12 15 16 13 2 11 14 15 15297.5080 0.0095 0.010 102: 14 2 13 15 16 13 2 12 14 15 15055.0770 0.0023 0.010 103: 14 3 11 15 16 13 3 10 14 15 15139.7300 -0.0004 0.010 104: 14 3 12 15 16 13 3 11 14 15 15124.1730 0.0064 0.010 105: 14 4 10 15 16 13 4 9 14 15 15116.3930 -0.0153 0.010 106: 14 4 11 15 16 13 4 10 14 15 15116.0380 -0.0090 0.010 107: 14 5 9 15 16 13 5 8 14 15 15109.5410 -0.0176 0.010 108: 15 0 15 16 17 14 0 14 15 16 15883.7260 -0.0281 0.010 109: 15 1 14 16 17 14 1 13 15 16 16521.3610 0.0021 0.010 110: 15 1 15 15 16 14 0 14 14 15 17771.2690 0.0093 0.010 111: 15 1 15 16 16 14 0 14 15 15 17770.3270 -0.0031 0.010 112: 15 1 15 16 17 14 0 14 15 16 17770.9510 0.0295 0.010 113: 15 1 15 16 17 14 1 14 15 16 15668.4340 0.0009 0.010 114: 15 2 13 16 17 14 2 12 15 16 16414.6600 0.0010 0.010 115: 15 2 14 16 17 14 2 13 15 16 16123.4960 0.0036 0.010 116: 15 3 12 16 17 14 3 11 15 16 16229.1520 -0.0032 0.010 117: 15 3 13 16 17 14 3 12 15 16 16207.2090 0.0032 0.010 118: 15 4 11 16 17 14 4 10 15 16 16199.0670 0.0024 0.010 119: 15 4 12 16 17 14 4 11 15 16 16198.4740 -0.0001 0.010 120: 15 5 10 16 17 14 5 9 15 16 16190.5590 -0.0030 0.010 121: 16 0 16 17 18 15 0 15 16 17 16909.1980 -0.0300 0.010 122: 16 1 15 17 18 15 1 14 16 17 17607.1840 0.0121 0.010 123: 16 1 16 17 18 15 1 15 16 17 16704.2160 0.0172 0.010 124: 16 2 14 17 18 15 2 13 16 17 17534.1880 -0.0148 0.010 125: 16 2 15 17 18 15 2 14 16 17 17190.5050 0.0050 0.010 126: 16 3 13 17 18 15 3 12 16 17 17320.6610 -0.0090 0.010 127: 16 3 14 17 18 15 3 13 16 17 17290.4540 0.0054 0.010 128: 16 4 12 17 18 15 4 11 16 17 17282.3690 0.0050 0.010 129: 16 4 13 17 18 15 4 12 16 17 17281.4290 -0.0017 0.010 130: 16 6 10 17 18 15 6 9 16 17 17266.6840 -0.0247 0.010 131: 17 0 17 18 19 16 0 16 17 18 17931.3490 -0.0130 0.010 132: 17 0 17 18 19 16 1 16 17 18 16249.2190 -0.0049 0.010 133: 17 1 17 18 19 16 1 16 17 18 17738.6920 0.0094 0.010 134: 17 2 16 18 19 16 2 15 17 18 18256.0210 -0.0033 0.010 135: 17 3 15 18 19 16 3 14 17 18 18373.8110 0.0065 0.010 136: 17 4 13 18 19 16 4 12 17 18 18366.3780 0.0076 0.010 137: 17 4 14 18 19 16 4 13 17 18 18364.9570 0.0195 0.010 138: 17 5 12 18 19 16 5 11 17 18 18353.6740 -0.0079 0.010 139: 17 6 11 18 19 16 6 10 17 18 18347.4190 0.0022 0.010 -------------------------------------------------------------------------------- PARAMETERS IN FIT (values truncated and Nlines statistics): 10000 A / /MHz 4932.59263(46) 1 20000 B / /MHz 568.350332(85) 2 30000 C / /MHz 510.024659(66) 3 1100 DJK / /kHz 0.0164(38) 4 200 DJ / /kHz 0.00821(15) 5 110010000 (1 N-14) /MHz 1.955(26) 6 110040000 (1 N-14) /MHz 0.8747(41) 7 110610000 (1 N-14) /MHz [-0.095668018] 8 220010000 (3 N-14) /MHz 2.012(24) 9 220040000 (3 N-14) /MHz -1.5001(39) 10 220610000 (3 N-14) /MHz [ 1.4220199] 11 MICROWAVE AVG = 0.000092 MHz, IR AVG = 0.00000 MICROWAVE RMS = 0.020494 MHz, IR RMS = 0.00000 END OF ITERATION 1 OLD, NEW RMS ERROR= 2.04937 2.04937 distinct frequency lines in fit: 139 distinct parameters of fit: 9 MICROWAVE lines fitted lines lines RMS RMS ERROR J range Ka range freq. range total dv=0 dv.ne.0 UNFITTD e>900 v"= 1 2 0 2 0 0 0.019827 1.98274 2 3 1 2 16327 16328 v"= 2 6 2 4 0 0 0.023093 2.30933 2 3 1 2 13356 16505 v"= 3 12 3 9 0 0 0.015786 1.57856 2 5 1 2 13355 18281 v"= 4 8 4 4 0 0 0.037942 3.79416 3 5 1 2 13356 18281 v"= 5 5 2 3 0 0 0.030540 3.05403 4 6 1 2 13473 18281 v"= 6 6 5 1 0 0 0.032129 3.21295 5 6 1 2 13620 13797 v"= 7 11 3 8 0 0 0.017342 1.73422 6 8 0 2 7337 13798 v"= 8 8 0 8 0 0 0.018736 1.87364 7 9 0 2 8383 12865 v"= 9 10 2 8 0 0 0.016914 1.69142 8 10 0 4 9637 14809 v"=10 5 2 3 0 0 0.030249 3.02485 9 10 0 2 10470 14808 v"=11 7 0 7 0 0 0.018684 1.86841 10 12 0 5 11512 12949 v"=12 6 0 6 0 0 0.018593 1.85930 11 12 1 5 12914 13246 v"=13 9 0 9 0 0 0.012663 1.26634 12 14 0 5 13593 16957 v"=14 13 0 13 0 0 0.018549 1.85487 13 15 0 5 14631 17771 v"=15 12 0 12 0 0 0.011986 1.19858 14 15 0 5 15668 17771 v"=16 10 0 10 0 0 0.015279 1.52788 15 16 0 6 16704 17607 v"=17 9 0 9 0 0 0.009660 0.96596 16 17 0 6 16249 18374 -------------------------------------------------------------------------------------------- total: 139 23 116 0 0 0.020468 2.04684 PARAMETERS IN FIT WITH STANDARD ERRORS ON THOSE THAT ARE FITTED: (values rounded and degrees of freedom, Ndegf=Nlines-Nconst, statistics) 10000 A / /MHz 4932.59263(97) 1 20000 B / /MHz 568.35033(18) 2 30000 C / /MHz 510.02466(13) 3 1100 DJK / /kHz 0.0164(80) 4 200 DJ / /kHz 0.00822(32) 5 110010000 (1 N-14) /MHz 1.955(55) 6 110040000 (1 N-14) /MHz 0.8747(86) 7 110610000 (1 N-14) /MHz [-0.095668018] 8 220010000 (3 N-14) /MHz 2.012(52) 9 220040000 (3 N-14) /MHz -1.5001(82) 10 220610000 (3 N-14) /MHz [ 1.4220199] 11 ------------------------------------------------------------------------------------------ Worst fitted constants, with greater than 20% uncertainty: % 1100 DJK / /kHz 0.0164(80) 4 49.1 ------------------------------------------------------------------------------------------ CORRELATION COEFFICIENTS, C.ij: A / B / C / -DJK / -DJ / (1 N-14) (1 N-14) (3 N-14) A / 1.0000 B / -0.0426 1.0000 C / 0.0252 0.5139 1.0000 -DJK / -0.1921 -0.2458 -0.1128 1.0000 -DJ / 0.0653 -0.5480 -0.6704 -0.2702 1.0000 (1 N-14) 0.0420 0.0235 0.0535 0.0273 -0.0201 1.0000 (1 N-14) -0.0052 0.0466 -0.1060 -0.0018 0.0264 -0.1348 1.0000 (3 N-14) 0.0478 0.0273 0.0067 0.0299 0.0008 0.5006 0.2700 1.0000 (3 N-14) 0.0707 0.0513 -0.0539 0.0110 -0.0052 0.3225 0.0547 0.0523 (3 N-14) (3 N-14) 1.0000 Mean value of |C.ij|, i.ne.j = 0.1299 Mean value of C.ij, i.ne.j = -0.0039 No correlations with absolute value greater than 0.9950 Worst fitted lines (obs-calc/error): 22: -7.8 39: -6.5 72: 5.7 37: -5.0 30: -5.0 99: 4.5 86: -4.4 24: -4.3 41: 4.2 74: -4.1 23: 3.9 8: -3.6 20: -3.5 68: 3.5 60: 3.4 35: 3.3 95: -3.2 70: 3.1 53: 3.0 121: -3.0 1: 3.0 112: 2.9 67: 2.8 9: 2.8 108: -2.8 33: 2.8 6: -2.8 91: 2.6 16: -2.5 87: 2.5 130: -2.5 85: 2.5 21: -2.3 66: -2.3 25: 2.1 98: -2.1 42: 2.0 48: 2.0 137: 1.9 19: -1.9 47: -1.8 107: -1.8 123: 1.7 52: -1.7 10: 1.5 105: -1.5 61: 1.5 124: -1.5 2: 1.4 59: -1.4 22/ 4 2 3 4 5 4 1 4 4 5 13472.0700 -0.0779 0.010 39/ 6 2 5 6 7 6 1 6 6 7 13796.0330 -0.0650 0.010 72/ 10 2 9 10 9 10 1 10 10 9 14807.1580 0.0567 0.010 37/ 6 2 5 6 5 6 1 6 5 5 13797.8620 -0.0503 0.010 30/ 5 2 4 5 6 4 1 3 4 5 18280.8900 -0.0501 0.010 99/ 14 1 14 15 16 13 0 13 14 15 16956.9060 0.0453 0.010 86/ 12 5 7 13 14 11 5 6 12 13 12948.4940 -0.0443 0.010 24/ 4 2 3 5 6 3 1 2 4 5 17318.7780 -0.0433 0.010 41/ 6 2 5 7 7 6 1 6 7 7 13797.7250 0.0419 0.010 74/ 11 0 11 12 13 10 0 10 11 12 11738.5760 -0.0411 0.010 _____________________________________ __________________________________________/ SPFIT output reformatted with PIFORM