____________________________________________________________________________ | | | STRFIT - General structure fitting program using CART definitions | |____________________________________________________________________________| version 8a.X.2016 Zbigniew KISIEL ______________________________________________________________________________ ACRYLONITRILE: ______________________________________________________________________________ ! ! Input data file for the STRFIT program from the PROSPE site for ! determining the r_m geometry ! NUMBER OF ATOMS = 7 NO NA NB NC NO.NA NO.NA.NB NO.NA.NB.NC MASS 1 0 0 0 0.000000 0.000000 0.000000 12.0000000 2 1 0 0 1.340000 0.000000 0.000000 12.0000000 3 1 2 0 1.087000 121.800000 0.000000 1.0078250 4 1 2 3 1.089000 119.400000 180.000000 1.0078250 5 2 1 3 1.085000 120.400000 180.000000 1.0078250 6 2 1 4 1.432000 122.200000 180.000000 12.0000000 7 6 2 1 1.159000 180.000000 180.000000 14.0030740 TOTAL NUMBER OF PARAMETERS: 15 Parameters to be fitted: ------------------------ R( 2, 1) = 1.340000 R( 6, 2) = 1.432000 R( 7, 6) = 1.159000 R( 3, 1) = 1.087000 R( 4, 1) = 1.089000 R( 5, 2) = 1.085000 A( 3, 1, 2) = 121.800000 A( 4, 1, 2) = 119.400000 A( 5, 2, 1) = 120.400000 A( 6, 2, 1) = 122.200000 A( 7, 6, 2) = 180.000000 c_a = 0.001000 c_b = 0.001000 c_c = 0.001000 Fixed parameters: ----------------- Laurie d_H( 3, 1) = 0.000000 , and at 2 more atom(s): 4 5 ! ! All rotational constants are for the S-reduction and are derived as follows: ! ! 1/ in the case of coupled fits the g.s. subset is subjected to ! an effective fit ! 2/ Colmont et al, J.Mol.Spectrosc. 181,330-344 (1997) published A-reduction ! constants and those have been converted to S-reduction by using ! the CONVC program from the PROSPE site ! CCSD(T)/6-31G(d,p) level ! 3/ One published constant: A =41618.2 for CHD(c)=CH-CN from Colmont et al. ! not used due to very large deviation ! NO OF CONSTANTS IN INPUT: 58 A = 49850.69649 B = 4971.16363 C = 4513.87724 Isotopic species 2: A = 49195.20200 B = 4837.57973 C = 4398.24238 Isotopic species 3: A = 40176.32700 B = 4910.89800 C = 4369.54300 Isotopic species 4: A = 39638.93400 B = 4805.99730 C = 4280.09280 Isotopic species 5: A = 49655.34310 B = 4819.66822 C = 4387.04612 Isotopic species 6: A = 48639.64330 B = 4948.97991 C = 4485.38300 Isotopic species 7: A = 40196.54300 B = 4934.35201 C = 4388.38784 Isotopic species 8: A = 39527.06000 B = 4913.06250 C = 4363.31500 Isotopic species 9: A = 49799.60580 B = 4948.36493 C = 4494.65455 Isotopic species 10: B = 4865.72430 C = 4349.52210 Isotopic species 11: B = 4638.59090 C = 4238.20850 Isotopic species 12: A = 34292.81000 B = 4835.17170 C = 4231.33120 Isotopic species 13: A = 40173.53000 B = 4610.25620 C = 4130.11750 Isotopic species 14: A = 34297.03900 B = 4528.78030 C = 3995.12210 Isotopic species 15: A = 47962.98300 B = 4818.70100 C = 4372.47720 Isotopic species 16: A = 49143.38400 B = 4813.95540 C = 4378.28550 Isotopic species 17: A = 48597.43600 B = 4925.58330 C = 4465.78040 Isotopic species 18: A = 48449.24800 B = 4796.60060 C = 4358.24780 Isotopic species 19: A = 48995.13300 B = 4689.30040 C = 4273.76150 Isotopic species 20: A = 49598.19200 B = 4800.26410 C = 4370.51910 ! ! Species 2 = 13CH2=CH-CN ! ISOTOPIC SPECIES 2, changes from parent species: atom no.,parameter no.,value 1 4 13.0033548 ! ! Species 3 = CH2=CD-13CN ! ISOTOPIC SPECIES 3, changes from parent species: atom no.,parameter no.,value 6 4 13.0033548 atom no.,parameter no.,value 5 4 2.0141018 ! ! Species 4 = 13CH2=CD-CN ! ISOTOPIC SPECIES 4, changes from parent species: atom no.,parameter no.,value 1 4 13.0033548 atom no.,parameter no.,value 5 4 2.0141018 ! ! Species 5 = CH2=CH-C15N ! ISOTOPIC SPECIES 5, changes from parent species: atom no.,parameter no.,value 7 4 15.0001089 ! ! Species 6 = CH2=13CH-CN ! ISOTOPIC SPECIES 6, changes from parent species: atom no.,parameter no.,value 2 4 13.0033548 ! ! Species 7 = CH2=CD-CN ! ISOTOPIC SPECIES 7, changes from parent species: atom no.,parameter no.,value 5 4 2.0141018 ! ! Species 8 = CH2=13CD-CN ! ISOTOPIC SPECIES 8, changes from parent species: atom no.,parameter no.,value 2 4 13.0033548 atom no.,parameter no.,value 5 4 2.0141018 ! ! Species 9 = CH2=CH-13CN ! ISOTOPIC SPECIES 9, changes from parent species: atom no.,parameter no.,value 6 4 13.0033548 ! ! Species 10 = CHD(c)=CH-CN ! ISOTOPIC SPECIES 10, changes from parent species: atom no.,parameter no.,value 3 4 2.0141018 ! ! Species 11 = CHD(t)=CH-CN ! ISOTOPIC SPECIES 11, changes from parent species: atom no.,parameter no.,value 4 4 2.0141018 ! ! Species 12 = CHD(c)=CD-CN ! ISOTOPIC SPECIES 12, changes from parent species: atom no.,parameter no.,value 3 4 2.0141018 atom no.,parameter no.,value 5 4 2.0141018 ! ! Species 13 = CHD(t)=CD-CN ! ISOTOPIC SPECIES 13, changes from parent species: atom no.,parameter no.,value 4 4 2.0141018 atom no.,parameter no.,value 5 4 2.0141018 ! ! Species 14 = CD2=CD-CN ! ISOTOPIC SPECIES 14, changes from parent species: atom no.,parameter no.,value 3 4 2.0141018 atom no.,parameter no.,value 4 4 2.0141018 atom no.,parameter no.,value 5 4 2.0141018 ! ! Species 15 = 13CH2=13CHCN ! ISOTOPIC SPECIES 15, changes from parent species: atom no.,parameter no.,value 1 4 13.0033548 atom no.,parameter no.,value 2 4 13.0033548 ! ! Species 16 = 13CH2=CH13CN ! ISOTOPIC SPECIES 16, changes from parent species: atom no.,parameter no.,value 1 4 13.0033548 atom no.,parameter no.,value 6 4 13.0033548 ! ! Species 17 = CH2=13CH13CN ! ISOTOPIC SPECIES 17, changes from parent species: atom no.,parameter no.,value 2 4 13.0033548 atom no.,parameter no.,value 6 4 13.0033548 ! ! Species 18 = CH2=13CHC15N ! ISOTOPIC SPECIES 18, changes from parent species: atom no.,parameter no.,value 2 4 13.0033548 atom no.,parameter no.,value 7 4 15.0001089 ! ! Species 19 = 13CH2=CHC15N ! ISOTOPIC SPECIES 19, changes from parent species: atom no.,parameter no.,value 1 4 13.0033548 atom no.,parameter no.,value 7 4 15.0001089 ! ! Species 20 = CH2=CH13C15N ! ISOTOPIC SPECIES 20, changes from parent species: atom no.,parameter no.,value 6 4 13.0033548 atom no.,parameter no.,value 7 4 15.0001089 ------------------------------------------------------------------------------ ITERATION 0 ------------------------------------------------------------------------------ Isot.species 1: A = 49282.23181 B = 4976.25591 C = 4519.97358 I.a = 10.25479 I.b = 101.55808 I.c = 111.81017 incr. from c.a = 0.00320 c.b = 0.01008 c.c = 0.01057 Isot.species 2: A = 48620.85560 B = 4842.74627 C = 4404.19378 I.a = 10.39428 I.b = 104.35794 I.c = 114.74949 incr. from c.a = 0.00322 c.b = 0.01021 c.c = 0.01071 Isot.species 3: A = 39839.29257 B = 4913.01704 C = 4373.76594 I.a = 12.68544 I.b = 102.86531 I.c = 115.54780 incr. from c.a = 0.00356 c.b = 0.01014 c.c = 0.01075 Isot.species 4: A = 39299.29893 B = 4808.63462 C = 4284.50673 I.a = 12.85975 I.b = 105.09823 I.c = 117.95500 incr. from c.a = 0.00359 c.b = 0.01025 c.c = 0.01086 Isot.species 5: A = 49081.45262 B = 4824.69629 C = 4392.98114 I.a = 10.29674 I.b = 104.74836 I.c = 115.04238 incr. from c.a = 0.00321 c.b = 0.01023 c.c = 0.01073 Isot.species 6: A = 48091.94982 B = 4953.71892 C = 4491.22040 I.a = 10.50860 I.b = 102.02012 I.c = 112.52599 incr. from c.a = 0.00324 c.b = 0.01010 c.c = 0.01061 Isot.species 7: A = 39865.89247 B = 4936.64977 C = 4392.80873 I.a = 12.67698 I.b = 102.37287 I.c = 115.04690 incr. from c.a = 0.00356 c.b = 0.01012 c.c = 0.01073 Isot.species 8: A = 39198.53225 B = 4915.06799 C = 4367.55107 I.a = 12.89280 I.b = 102.82238 I.c = 115.71222 incr. from c.a = 0.00359 c.b = 0.01014 c.c = 0.01076 Isot.species 9: A = 49224.01858 B = 4953.27588 C = 4500.52048 I.a = 10.26692 I.b = 102.02925 I.c = 112.29346 incr. from c.a = 0.00320 c.b = 0.01010 c.c = 0.01060 Isot.species 10: A = 41123.31782 B = 4867.55647 C = 4352.49617 I.a = 12.28935 I.b = 103.82602 I.c = 116.11245 incr. from c.a = 0.00351 c.b = 0.01019 c.c = 0.01078 Isot.species 11: A = 49278.55934 B = 4643.40765 C = 4243.64469 I.a = 10.25556 I.b = 108.83796 I.c = 119.09079 incr. from c.a = 0.00320 c.b = 0.01043 c.c = 0.01091 Isot.species 12: A = 34003.43241 B = 4834.91156 C = 4233.13438 I.a = 14.86259 I.b = 104.52704 I.c = 119.38648 incr. from c.a = 0.00386 c.b = 0.01022 c.c = 0.01093 Isot.species 13: A = 39837.10522 B = 4612.80004 C = 4134.20607 I.a = 12.68614 I.b = 109.56014 I.c = 122.24330 incr. from c.a = 0.00356 c.b = 0.01047 c.c = 0.01106 Isot.species 14: A = 34003.30036 B = 4529.31093 C = 3997.01396 I.a = 14.86265 I.b = 111.57967 I.c = 126.43914 incr. from c.a = 0.00386 c.b = 0.01056 c.c = 0.01124 Isot.species 15: A = 47409.19808 B = 4823.49974 C = 4378.17163 I.a = 10.65994 I.b = 104.77434 I.c = 115.43152 incr. from c.a = 0.00326 c.b = 0.01024 c.c = 0.01074 Isot.species 16: A = 48561.91610 B = 4818.91674 C = 4383.99625 I.a = 10.40690 I.b = 104.87399 I.c = 115.27816 incr. from c.a = 0.00323 c.b = 0.01024 c.c = 0.01074 Isot.species 17: A = 48043.08031 B = 4930.12402 C = 4471.39420 I.a = 10.51929 I.b = 102.50838 I.c = 113.02493 incr. from c.a = 0.00324 c.b = 0.01012 c.c = 0.01063 Isot.species 18: A = 47895.94747 B = 4801.26797 C = 4363.92567 I.a = 10.55160 I.b = 105.25949 I.c = 115.80834 incr. from c.a = 0.00325 c.b = 0.01026 c.c = 0.01076 Isot.species 19: A = 48415.48390 B = 4694.39457 C = 4279.55519 I.a = 10.43838 I.b = 107.65584 I.c = 118.09148 incr. from c.a = 0.00323 c.b = 0.01038 c.c = 0.01087 Isot.species 20: A = 49016.73694 B = 4805.13478 C = 4376.24272 I.a = 10.31034 I.b = 105.17478 I.c = 115.48240 incr. from c.a = 0.00321 c.b = 0.01025 c.c = 0.01075 I.obs, I.obs-calc and derivatives: 10.13785 -0.11694 ... 8.085 0.897 1.638 2.886 -0.019 3.110 0.010 0.001 0.012 -0.192 0.115 3.202 0.000 0.000 101.66212 0.10403 ... 36.548 64.515 48.567 -0.518 5.177 0.353 0.056 0.034 -0.034 0.750 -0.284 0.000 10.077 0.000 111.96118 0.15101 ... 44.632 65.411 50.205 2.367 5.158 3.463 0.066 0.035 -0.022 0.558 -0.169 0.000 0.000 10.574 10.27293 -0.12135 ... 8.159 0.945 1.719 2.855 -0.002 3.140 0.009 0.000 0.011 -0.197 0.117 3.224 0.000 0.000 104.46939 0.11145 ... 38.665 65.928 49.273 -0.491 5.106 0.325 0.056 0.034 -0.032 0.784 -0.295 0.000 10.214 0.000 114.90477 0.15527 ... 46.823 66.872 50.992 2.364 5.103 3.464 0.065 0.034 -0.021 0.587 -0.178 0.000 0.000 10.712 12.57902 -0.10642 ... 9.289 0.962 1.584 2.982 -0.062 6.022 0.011 0.004 0.024 -0.205 0.117 3.562 0.002 0.000 102.90969 0.04439 ... 35.838 66.379 48.963 -0.552 5.193 0.774 0.055 0.032 -0.068 0.724 -0.270 0.001 10.138 0.000 115.65947 0.11167 ... 45.126 67.340 50.546 2.430 5.131 6.796 0.066 0.036 -0.044 0.518 -0.153 0.000 0.000 10.749 12.74956 -0.11019 ... 9.373 1.033 1.650 2.947 -0.046 6.093 0.010 0.003 0.024 -0.211 0.119 3.586 0.001 0.000 105.15591 0.05767 ... 37.673 67.047 49.992 -0.520 5.100 0.705 0.054 0.032 -0.064 0.754 -0.284 0.000 10.250 0.000 118.07665 0.12164 ... 47.045 68.079 51.642 2.427 5.054 6.797 0.064 0.035 -0.040 0.543 -0.165 0.000 0.000 10.860 10.17774 -0.11900 ... 8.179 0.868 1.642 2.888 -0.023 3.108 0.010 0.001 0.012 -0.193 0.117 3.208 0.000 0.000 104.85763 0.10928 ... 37.079 66.332 51.146 -0.540 5.247 0.376 0.057 0.034 -0.035 0.767 -0.295 0.000 10.234 0.000 115.19802 0.15564 ... 45.257 67.199 52.787 2.348 5.224 3.484 0.067 0.035 -0.023 0.574 -0.178 0.000 0.000 10.725 10.39027 -0.11833 ... 8.417 0.950 1.637 2.914 -0.031 3.082 0.010 0.002 0.012 -0.200 0.116 3.241 0.000 0.000 102.11781 0.09769 ... 36.126 65.232 48.983 -0.523 5.159 0.357 0.056 0.033 -0.033 0.747 -0.282 0.000 10.100 0.000 112.67243 0.14644 ... 44.542 66.182 50.620 2.390 5.128 3.439 0.066 0.035 -0.021 0.548 -0.166 0.000 0.000 10.607 12.57270 -0.10428 ... 9.288 0.971 1.557 2.981 -0.062 6.025 0.011 0.004 0.025 -0.205 0.116 3.561 0.002 0.000 102.42054 0.04767 ... 35.541 65.697 49.325 -0.549 5.170 0.767 0.055 0.032 -0.067 0.719 -0.272 0.001 10.113 0.000 115.16280 0.11590 ... 44.828 66.668 50.882 2.431 5.107 6.791 0.066 0.036 -0.043 0.514 -0.156 0.000 0.000 10.725 12.78565 -0.10716 ... 9.598 1.012 1.553 3.006 -0.073 5.975 0.011 0.004 0.025 -0.211 0.117 3.591 0.004 0.000 102.86436 0.04197 ... 35.139 66.390 49.724 -0.552 5.151 0.773 0.054 0.031 -0.067 0.716 -0.270 0.001 10.134 0.000 115.82455 0.11234 ... 44.736 67.402 51.277 2.453 5.078 6.747 0.065 0.036 -0.042 0.505 -0.153 0.000 0.000 10.756 10.14825 -0.11867 ... 8.088 0.884 1.671 2.888 -0.019 3.108 0.009 0.001 0.012 -0.193 0.117 3.204 0.000 0.000 102.13051 0.10126 ... 36.852 65.163 48.205 -0.520 5.200 0.356 0.057 0.034 -0.034 0.755 -0.283 0.000 10.100 0.000 112.44001 0.14655 ... 44.939 66.047 49.875 2.367 5.181 3.464 0.066 0.035 -0.022 0.562 -0.166 0.000 0.000 10.596 103.86511 0.03910 ... 39.207 65.384 48.841 -0.898 5.080 0.289 0.114 0.036 -0.031 0.825 -0.311 0.002 10.180 0.000 116.19185 0.07939 ... 47.662 66.414 50.745 4.643 5.123 3.505 0.129 0.033 -0.021 0.621 -0.188 0.000 0.000 10.775 108.95098 0.11302 ... 39.530 67.023 49.912 -0.499 10.151 0.332 0.055 0.066 -0.032 0.778 -0.293 0.000 10.432 0.000 119.24355 0.15275 ... 47.606 67.929 51.561 2.384 10.116 3.444 0.064 0.068 -0.020 0.585 -0.178 0.000 0.000 10.912 14.73717 -0.12542 ... 9.685 1.128 1.833 5.734 -0.005 6.246 0.018 0.000 0.023 -0.219 0.124 3.855 0.001 0.000 104.52142 -0.00562 ... 38.206 66.502 49.567 -0.963 5.079 0.632 0.111 0.034 -0.063 0.795 -0.299 0.000 10.222 0.000 119.43736 0.05088 ... 47.890 67.630 51.400 4.770 5.073 6.877 0.129 0.034 -0.040 0.577 -0.175 0.000 0.000 10.926 12.57990 -0.10624 ... 9.262 1.007 1.598 2.971 -0.114 6.045 0.011 0.007 0.024 -0.209 0.117 3.562 0.002 0.000 109.62059 0.06045 ... 38.573 68.110 50.603 -0.524 10.134 0.712 0.053 0.063 -0.063 0.750 -0.282 0.001 10.464 0.000 122.36432 0.12101 ... 47.834 69.117 52.201 2.446 10.020 6.757 0.064 0.070 -0.039 0.542 -0.164 0.000 0.000 11.056 14.73535 -0.12729 ... 9.682 1.132 1.837 5.732 -0.010 6.247 0.018 0.001 0.022 -0.219 0.124 3.855 0.001 0.000 111.59274 0.01307 ... 41.106 68.887 50.850 -0.931 9.966 0.595 0.107 0.067 -0.059 0.822 -0.307 0.000 10.561 0.000 126.49901 0.05987 ... 50.787 70.018 52.686 4.801 9.957 6.841 0.125 0.067 -0.037 0.603 -0.183 0.000 0.000 11.244 10.53686 -0.12308 ... 8.501 1.003 1.721 2.883 -0.015 3.113 0.009 0.001 0.012 -0.205 0.119 3.264 0.000 0.000 104.87868 0.10434 ... 38.244 66.600 49.664 -0.495 5.089 0.329 0.055 0.034 -0.032 0.781 -0.294 0.000 10.235 0.000 115.58185 0.15033 ... 46.744 67.602 51.385 2.387 5.074 3.441 0.064 0.034 -0.020 0.576 -0.175 0.000 0.000 10.743 10.28376 -0.12314 ... 8.163 0.931 1.753 2.857 -0.002 3.137 0.009 0.000 0.011 -0.198 0.119 3.226 0.001 0.000 104.98207 0.10808 ... 39.000 66.617 48.902 -0.493 5.129 0.328 0.056 0.034 -0.032 0.789 -0.294 0.000 10.239 0.000 115.42852 0.15036 ... 47.162 67.548 50.654 2.364 5.127 3.465 0.065 0.034 -0.021 0.592 -0.175 0.000 0.000 10.736 10.39929 -0.11999 ... 8.419 0.938 1.667 2.915 -0.031 3.080 0.010 0.002 0.012 -0.200 0.118 3.243 0.000 0.000 102.60288 0.09450 ... 36.427 65.907 48.622 -0.525 5.182 0.360 0.056 0.033 -0.034 0.752 -0.281 0.000 10.124 0.000 113.16701 0.14208 ... 44.845 66.845 50.289 2.390 5.151 3.440 0.066 0.035 -0.022 0.552 -0.163 0.000 0.000 10.631 10.43110 -0.12050 ... 8.515 0.920 1.640 2.916 -0.036 3.080 0.010 0.002 0.012 -0.200 0.118 3.248 0.001 0.000 105.36191 0.10242 ... 36.643 67.098 51.602 -0.544 5.229 0.380 0.057 0.033 -0.035 0.764 -0.293 0.000 10.258 0.000 115.95922 0.15087 ... 45.157 68.018 53.242 2.371 5.193 3.460 0.067 0.035 -0.023 0.564 -0.175 0.000 0.000 10.761 10.31488 -0.12349 ... 8.257 0.914 1.723 2.857 -0.007 3.138 0.009 0.000 0.012 -0.198 0.119 3.230 0.000 0.000 107.77279 0.11695 ... 39.240 67.807 51.910 -0.512 5.176 0.347 0.057 0.034 -0.033 0.802 -0.307 0.000 10.375 0.000 118.25157 0.16009 ... 47.496 68.721 53.633 2.345 5.169 3.485 0.066 0.034 -0.022 0.604 -0.187 0.000 0.000 10.866 10.18946 -0.12087 ... 8.184 0.854 1.676 2.890 -0.023 3.106 0.010 0.001 0.012 -0.193 0.119 3.211 0.000 0.000 105.28150 0.10672 ... 37.364 66.938 50.783 -0.542 5.269 0.379 0.058 0.034 -0.035 0.771 -0.293 0.000 10.255 0.000 115.63363 0.15124 ... 45.547 67.791 52.459 2.348 5.246 3.484 0.068 0.035 -0.023 0.578 -0.175 0.000 0.000 10.746 ------------------------------------------------------------------------------ ITERATION 1 ------------------------------------------------------------------------------ Isot.species 1: A = 49862.29447 B = 4971.34381 C = 4514.19588 I.a = 10.13549 I.b = 101.65843 I.c = 111.95327 incr. from c.a = -0.08696 c.b = 0.01536 c.c = 0.08775 Isot.species 2: A = 49191.40770 B = 4837.59362 C = 4398.28310 I.a = 10.27373 I.b = 104.46909 I.c = 114.90370 incr. from c.a = -0.08756 c.b = 0.01557 c.c = 0.08890 Isot.species 3: A = 40189.71010 B = 4910.86454 C = 4369.68062 I.a = 12.57484 I.b = 102.91040 I.c = 115.65582 incr. from c.a = -0.09686 c.b = 0.01545 c.c = 0.08919 Isot.species 4: A = 39644.61101 B = 4805.87865 C = 4280.03561 I.a = 12.74774 I.b = 105.15850 I.c = 118.07823 incr. from c.a = -0.09749 c.b = 0.01562 c.c = 0.09012 Isot.species 5: A = 49659.98418 B = 4819.88285 C = 4387.33999 I.a = 10.17679 I.b = 104.85297 I.c = 115.19030 incr. from c.a = -0.08714 c.b = 0.01560 c.c = 0.08901 Isot.species 6: A = 48654.10300 B = 4948.78016 C = 4485.48843 I.a = 10.38718 I.b = 102.12194 I.c = 112.66978 incr. from c.a = -0.08803 c.b = 0.01540 c.c = 0.08803 Isot.species 7: A = 40214.97624 B = 4934.38171 C = 4388.59833 I.a = 12.56694 I.b = 102.41993 I.c = 115.15727 incr. from c.a = -0.09683 c.b = 0.01542 c.c = 0.08900 Isot.species 8: A = 39540.99535 B = 4912.73080 C = 4363.33904 I.a = 12.78114 I.b = 102.87130 I.c = 115.82392 incr. from c.a = -0.09767 c.b = 0.01545 c.c = 0.08926 Isot.species 9: A = 49805.61477 B = 4948.47121 C = 4494.85920 I.a = 10.14703 I.b = 102.12831 I.c = 112.43489 incr. from c.a = -0.08701 c.b = 0.01540 c.c = 0.08794 Isot.species 10: A = 41595.30746 B = 4865.40970 C = 4349.55828 I.a = 12.14990 I.b = 103.87183 I.c = 116.19088 incr. from c.a = -0.09527 c.b = 0.01552 c.c = 0.08940 Isot.species 11: A = 49859.64361 B = 4638.74090 C = 4238.15287 I.a = 10.13603 I.b = 108.94745 I.c = 119.24511 incr. from c.a = -0.08696 c.b = 0.01590 c.c = 0.09057 Isot.species 12: A = 34310.08300 B = 4835.01435 C = 4231.43581 I.a = 14.72975 I.b = 104.52482 I.c = 119.43440 incr. from c.a = -0.10477 c.b = 0.01558 c.c = 0.09064 Isot.species 13: A = 40189.01733 B = 4610.28941 C = 4130.01024 I.a = 12.57505 I.b = 109.61980 I.c = 122.36750 incr. from c.a = -0.09685 c.b = 0.01595 c.c = 0.09174 Isot.species 14: A = 34310.06240 B = 4528.85554 C = 3995.00869 I.a = 14.72976 I.b = 111.59089 I.c = 126.50261 incr. from c.a = -0.10477 c.b = 0.01609 c.c = 0.09328 Isot.species 15: A = 47961.52075 B = 4818.32657 C = 4372.31157 I.a = 10.53718 I.b = 104.88683 I.c = 115.58623 incr. from c.a = -0.08866 c.b = 0.01560 c.c = 0.08916 Isot.species 16: A = 49133.97829 B = 4813.87356 C = 4378.20301 I.a = 10.28573 I.b = 104.98386 I.c = 115.43069 incr. from c.a = -0.08761 c.b = 0.01561 c.c = 0.08910 Isot.species 17: A = 48606.65716 B = 4925.29285 C = 4465.77633 I.a = 10.39732 I.b = 102.60893 I.c = 113.16711 incr. from c.a = -0.08807 c.b = 0.01543 c.c = 0.08823 Isot.species 18: A = 48456.63391 B = 4796.43075 C = 4358.32966 I.a = 10.42951 I.b = 105.36564 I.c = 115.95704 incr. from c.a = -0.08822 c.b = 0.01564 c.c = 0.08931 Isot.species 19: A = 48984.39020 B = 4689.35280 C = 4273.78798 I.a = 10.31714 I.b = 107.77159 I.c = 118.25084 incr. from c.a = -0.08773 c.b = 0.01582 c.c = 0.09019 Isot.species 20: A = 49596.85334 B = 4800.41649 C = 4370.70793 I.a = 10.18974 I.b = 105.27816 I.c = 115.62864 incr. from c.a = -0.08719 c.b = 0.01563 c.c = 0.08918 I.obs, I.obs-calc and derivatives: 10.13785 0.00236 ... 8.004 0.903 1.602 2.853 -0.016 3.124 0.011 0.001 0.010 -0.192 0.114 3.197 0.000 0.000 101.66212 0.00368 ... 36.651 64.508 48.650 -0.570 5.174 0.291 0.056 0.034 -0.033 0.749 -0.281 0.000 10.082 0.000 111.96118 0.00790 ... 44.704 65.436 50.275 2.297 5.159 3.430 0.066 0.035 -0.023 0.557 -0.167 0.000 0.000 10.577 10.27293 -0.00079 ... 8.078 0.951 1.681 2.824 0.001 3.153 0.010 0.000 0.010 -0.196 0.116 3.219 0.000 0.000 104.46939 0.00030 ... 38.774 65.923 49.361 -0.542 5.102 0.266 0.055 0.034 -0.031 0.783 -0.292 0.000 10.219 0.000 114.90477 0.00106 ... 46.901 66.899 51.065 2.295 5.104 3.434 0.065 0.034 -0.021 0.586 -0.176 0.000 0.000 10.715 12.57902 0.00419 ... 9.187 0.980 1.557 2.948 -0.059 6.060 0.012 0.003 0.021 -0.206 0.117 3.560 0.002 0.000 102.90969 -0.00070 ... 35.972 66.334 49.021 -0.602 5.191 0.645 0.055 0.033 -0.066 0.723 -0.268 0.001 10.140 0.000 115.65947 0.00364 ... 45.209 67.339 50.599 2.359 5.133 6.731 0.066 0.036 -0.045 0.516 -0.150 0.000 0.000 10.750 12.74956 0.00183 ... 9.269 1.052 1.624 2.914 -0.042 6.129 0.011 0.002 0.021 -0.212 0.119 3.584 0.001 0.000 105.15591 -0.00260 ... 37.816 67.005 50.053 -0.569 5.097 0.583 0.053 0.033 -0.062 0.754 -0.281 0.000 10.253 0.000 118.07665 -0.00158 ... 47.136 68.082 51.699 2.358 5.056 6.737 0.065 0.035 -0.042 0.541 -0.162 0.000 0.000 10.862 10.17774 0.00095 ... 8.097 0.874 1.605 2.855 -0.020 3.123 0.011 0.001 0.010 -0.192 0.116 3.204 0.000 0.000 104.85763 0.00467 ... 37.185 66.326 51.232 -0.592 5.244 0.312 0.057 0.034 -0.034 0.766 -0.291 0.000 10.239 0.000 115.19802 0.00772 ... 45.331 67.225 52.860 2.276 5.225 3.449 0.067 0.035 -0.024 0.573 -0.175 0.000 0.000 10.729 10.39027 0.00309 ... 8.334 0.956 1.601 2.881 -0.029 3.098 0.011 0.002 0.010 -0.199 0.115 3.237 0.000 0.000 102.11781 -0.00412 ... 36.229 65.227 49.067 -0.574 5.156 0.295 0.055 0.034 -0.032 0.746 -0.279 0.000 10.105 0.000 112.67243 0.00265 ... 44.612 66.208 50.690 2.320 5.129 3.407 0.066 0.035 -0.022 0.546 -0.164 0.000 0.000 10.610 12.57270 0.00576 ... 9.186 0.989 1.532 2.947 -0.059 6.063 0.012 0.003 0.021 -0.206 0.115 3.559 0.002 0.000 102.42054 0.00062 ... 35.676 65.654 49.382 -0.598 5.167 0.639 0.054 0.032 -0.066 0.719 -0.269 0.001 10.116 0.000 115.16280 0.00552 ... 44.912 66.668 50.935 2.361 5.109 6.728 0.066 0.036 -0.044 0.512 -0.153 0.000 0.000 10.727 12.78565 0.00451 ... 9.495 1.030 1.527 2.971 -0.070 6.014 0.012 0.004 0.021 -0.212 0.117 3.590 0.003 0.000 102.86436 -0.00695 ... 35.273 66.348 49.781 -0.601 5.149 0.646 0.053 0.032 -0.065 0.716 -0.267 0.001 10.136 0.000 115.82455 0.00064 ... 44.818 67.404 51.331 2.383 5.080 6.685 0.065 0.036 -0.043 0.503 -0.150 0.000 0.000 10.758 10.14825 0.00122 ... 8.008 0.891 1.633 2.856 -0.016 3.122 0.010 0.001 0.010 -0.192 0.116 3.199 0.000 0.000 102.13051 0.00219 ... 36.954 65.156 48.289 -0.573 5.197 0.294 0.056 0.034 -0.033 0.754 -0.280 0.000 10.105 0.000 112.44001 0.00512 ... 45.011 66.071 49.945 2.296 5.182 3.431 0.067 0.035 -0.023 0.561 -0.164 0.000 0.000 10.599 103.86511 -0.00672 ... 39.276 65.367 48.928 -1.007 5.077 0.233 0.112 0.036 -0.030 0.823 -0.307 0.002 10.182 0.000 116.19185 0.00097 ... 47.711 66.422 50.810 4.504 5.125 3.475 0.130 0.034 -0.021 0.619 -0.186 0.000 0.000 10.775 108.95098 0.00352 ... 39.635 67.020 50.000 -0.549 10.145 0.273 0.054 0.067 -0.031 0.777 -0.289 0.000 10.437 0.000 119.24355 -0.00157 ... 47.682 67.956 51.634 2.315 10.119 3.414 0.064 0.069 -0.021 0.584 -0.175 0.000 0.000 10.916 14.73717 0.00742 ... 9.593 1.141 1.799 5.676 -0.002 6.277 0.020 0.000 0.019 -0.219 0.124 3.852 0.001 0.000 104.52142 -0.00340 ... 38.308 66.448 49.627 -1.066 5.077 0.516 0.109 0.034 -0.061 0.794 -0.296 0.000 10.222 0.000 119.43736 0.00295 ... 47.951 67.613 51.449 4.632 5.076 6.817 0.129 0.035 -0.042 0.575 -0.172 0.000 0.000 10.924 12.57990 0.00485 ... 9.161 1.024 1.569 2.938 -0.109 6.081 0.012 0.006 0.021 -0.209 0.117 3.560 0.002 0.000 109.62059 0.00079 ... 38.710 68.071 50.666 -0.572 10.130 0.592 0.052 0.064 -0.062 0.750 -0.279 0.001 10.466 0.000 122.36432 -0.00318 ... 47.922 69.120 52.257 2.378 10.024 6.699 0.064 0.070 -0.041 0.540 -0.161 0.000 0.000 11.058 14.73535 0.00559 ... 9.592 1.142 1.800 5.675 -0.004 6.277 0.020 0.000 0.019 -0.219 0.124 3.852 0.001 0.000 111.59274 0.00185 ... 41.210 68.837 50.915 -1.030 9.963 0.485 0.105 0.068 -0.057 0.820 -0.304 0.000 10.562 0.000 126.49901 -0.00359 ... 50.852 70.004 52.738 4.667 9.962 6.787 0.125 0.068 -0.038 0.600 -0.180 0.000 0.000 11.243 10.53686 -0.00032 ... 8.417 1.009 1.684 2.851 -0.012 3.127 0.010 0.001 0.010 -0.204 0.118 3.260 0.000 0.000 104.87868 -0.00815 ... 38.353 66.596 49.751 -0.546 5.086 0.270 0.054 0.034 -0.031 0.780 -0.291 0.000 10.240 0.000 115.58185 -0.00438 ... 46.820 67.631 51.458 2.318 5.075 3.411 0.065 0.035 -0.021 0.575 -0.172 0.000 0.000 10.747 10.28376 -0.00197 ... 8.081 0.938 1.714 2.826 0.001 3.151 0.010 0.000 0.010 -0.197 0.118 3.221 0.001 0.000 104.98207 -0.00178 ... 39.108 66.612 48.990 -0.545 5.126 0.269 0.055 0.035 -0.032 0.788 -0.291 0.000 10.244 0.000 115.42852 -0.00217 ... 47.239 67.575 50.726 2.294 5.128 3.434 0.065 0.035 -0.022 0.590 -0.172 0.000 0.000 10.740 10.39929 0.00197 ... 8.336 0.945 1.630 2.883 -0.028 3.096 0.011 0.002 0.010 -0.199 0.117 3.238 0.000 0.000 102.60288 -0.00605 ... 36.529 65.901 48.706 -0.577 5.179 0.298 0.055 0.034 -0.033 0.751 -0.278 0.000 10.129 0.000 113.16701 -0.00010 ... 44.915 66.871 50.358 2.319 5.152 3.408 0.066 0.035 -0.023 0.551 -0.161 0.000 0.000 10.634 10.43110 0.00159 ... 8.430 0.926 1.603 2.883 -0.033 3.096 0.011 0.002 0.010 -0.199 0.117 3.243 0.001 0.000 105.36191 -0.00373 ... 36.749 67.093 51.689 -0.596 5.226 0.316 0.056 0.034 -0.034 0.762 -0.290 0.000 10.263 0.000 115.95922 0.00218 ... 45.230 68.045 53.315 2.300 5.194 3.426 0.067 0.035 -0.023 0.562 -0.172 0.000 0.000 10.764 10.31488 -0.00226 ... 8.174 0.921 1.685 2.826 -0.004 3.152 0.010 0.000 0.010 -0.197 0.118 3.226 0.000 0.000 107.77279 0.00120 ... 39.352 67.803 52.001 -0.564 5.173 0.286 0.056 0.034 -0.033 0.800 -0.303 0.000 10.380 0.000 118.25157 0.00073 ... 47.577 68.749 53.709 2.274 5.170 3.452 0.066 0.035 -0.023 0.603 -0.185 0.000 0.000 10.870 10.18946 -0.00028 ... 8.102 0.861 1.638 2.858 -0.020 3.121 0.011 0.001 0.010 -0.193 0.118 3.206 0.000 0.000 105.28150 0.00334 ... 37.469 66.931 50.870 -0.595 5.266 0.314 0.057 0.034 -0.035 0.770 -0.290 0.000 10.260 0.000 115.63363 0.00500 ... 45.621 67.816 52.531 2.275 5.247 3.449 0.068 0.036 -0.024 0.577 -0.172 0.000 0.000 10.749 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 1: Chi-squared = 0.0008292385 ALAMDA = 0.10E-03 Constants (value,error,change): R( 2, 1) = 1.34036 +- 0.00042 0.000358 R( 6, 2) = 1.43254 +- 0.00029 0.000545 R( 7, 6) = 1.16003 +- 0.00035 0.001030 R( 3, 1) = 1.08720 +- 0.00119 0.000197 R( 4, 1) = 1.08873 +- 0.00227 -0.000269 R( 5, 2) = 1.08613 +- 0.00064 0.001130 A( 3, 1, 2) = 120.54197 +- 0.04911 -1.258031 A( 4, 1, 2) = 119.31038 +- 0.34148 -0.089617 A( 5, 2, 1) = 121.95121 +- 0.07307 1.551208 A( 6, 2, 1) = 122.26517 +- 0.02717 0.065169 A( 7, 6, 2) = 179.73837 +- 0.06893 -0.261627 c_a = -0.02720 +- 0.00317 -0.028198 c_b = 0.00152 +- 0.00195 0.000524 c_c = 0.00830 +- 0.00179 0.007297 ------------------------------------------------------------------------------ ITERATION 2 ------------------------------------------------------------------------------ Isot.species 1: A = 49855.48634 B = 4971.36883 C = 4514.11461 I.a = 10.13688 I.b = 101.65792 I.c = 111.95529 incr. from c.a = -0.06245 c.b = 0.03019 c.c = 0.12823 Isot.species 2: A = 49187.46557 B = 4837.64928 C = 4398.24781 I.a = 10.27455 I.b = 104.46789 I.c = 114.90462 incr. from c.a = -0.06288 c.b = 0.03060 c.c = 0.12991 Isot.species 3: A = 40178.32557 B = 4910.95701 C = 4369.65916 I.a = 12.57840 I.b = 102.90846 I.c = 115.65639 incr. from c.a = -0.06957 c.b = 0.03037 c.c = 0.13034 Isot.species 4: A = 39634.88452 B = 4805.94871 C = 4280.01299 I.a = 12.75086 I.b = 105.15697 I.c = 118.07885 incr. from c.a = -0.07002 c.b = 0.03070 c.c = 0.13169 Isot.species 5: A = 49654.66288 B = 4819.85231 C = 4387.21818 I.a = 10.17788 I.b = 104.85363 I.c = 115.19350 incr. from c.a = -0.06258 c.b = 0.03066 c.c = 0.13007 Isot.species 6: A = 48648.17369 B = 4948.80926 C = 4485.42461 I.a = 10.38845 I.b = 102.12134 I.c = 112.67139 incr. from c.a = -0.06322 c.b = 0.03026 c.c = 0.12864 Isot.species 7: A = 40202.85779 B = 4934.42599 C = 4388.53099 I.a = 12.57072 I.b = 102.41901 I.c = 115.15904 incr. from c.a = -0.06955 c.b = 0.03030 c.c = 0.13006 Isot.species 8: A = 39529.72646 B = 4912.77919 C = 4363.28708 I.a = 12.78478 I.b = 102.87029 I.c = 115.82529 incr. from c.a = -0.07015 c.b = 0.03036 c.c = 0.13043 Isot.species 9: A = 49800.12133 B = 4948.54536 C = 4494.82843 I.a = 10.14815 I.b = 102.12678 I.c = 112.43566 incr. from c.a = -0.06248 c.b = 0.03026 c.c = 0.12851 Isot.species 10: A = 41582.62916 B = 4865.53025 C = 4349.53777 I.a = 12.15361 I.b = 103.86926 I.c = 116.19143 incr. from c.a = -0.06843 c.b = 0.03050 c.c = 0.13064 Isot.species 11: A = 49852.08101 B = 4638.80171 C = 4238.08075 I.a = 10.13757 I.b = 108.94603 I.c = 119.24714 incr. from c.a = -0.06245 c.b = 0.03125 c.c = 0.13234 Isot.species 12: A = 34296.23874 B = 4835.14823 C = 4231.42431 I.a = 14.73570 I.b = 104.52193 I.c = 119.43473 incr. from c.a = -0.07526 c.b = 0.03061 c.c = 0.13245 Isot.species 13: A = 40175.10002 B = 4610.37487 C = 4129.94374 I.a = 12.57941 I.b = 109.61777 I.c = 122.36947 incr. from c.a = -0.06956 c.b = 0.03134 c.c = 0.13407 Isot.species 14: A = 34296.15019 B = 4529.00063 C = 3994.99625 I.a = 14.73574 I.b = 111.58731 I.c = 126.50300 incr. from c.a = -0.07526 c.b = 0.03163 c.c = 0.13631 Isot.species 15: A = 47958.45900 B = 4818.38470 C = 4372.29310 I.a = 10.53785 I.b = 104.88557 I.c = 115.58672 incr. from c.a = -0.06367 c.b = 0.03066 c.c = 0.13030 Isot.species 16: A = 49131.33190 B = 4813.97857 C = 4378.21798 I.a = 10.28629 I.b = 104.98157 I.c = 115.43030 incr. from c.a = -0.06291 c.b = 0.03068 c.c = 0.13021 Isot.species 17: A = 48601.90284 B = 4925.37120 C = 4465.76198 I.a = 10.39834 I.b = 102.60729 I.c = 113.16748 incr. from c.a = -0.06325 c.b = 0.03033 c.c = 0.12892 Isot.species 18: A = 48452.12970 B = 4796.40502 C = 4358.22540 I.a = 10.43048 I.b = 105.36621 I.c = 115.95981 incr. from c.a = -0.06335 c.b = 0.03073 c.c = 0.13051 Isot.species 19: A = 48981.94563 B = 4689.35226 C = 4273.71082 I.a = 10.31766 I.b = 107.77160 I.c = 118.25297 incr. from c.a = -0.06300 c.b = 0.03108 c.c = 0.13179 Isot.species 20: A = 49592.94155 B = 4800.43036 C = 4370.63333 I.a = 10.19054 I.b = 105.27785 I.c = 115.63061 incr. from c.a = -0.06261 c.b = 0.03072 c.c = 0.13032 I.obs, I.obs-calc and derivatives: 10.13785 0.00097 ... 7.995 0.909 1.585 2.857 -0.018 3.128 0.011 0.001 0.010 -0.192 0.113 3.194 0.000 0.000 101.66212 0.00420 ... 36.671 64.488 48.690 -0.571 5.180 0.291 0.056 0.034 -0.033 0.748 -0.279 0.000 10.081 0.000 111.96118 0.00589 ... 44.711 65.427 50.301 2.296 5.164 3.430 0.066 0.035 -0.023 0.556 -0.165 0.000 0.000 10.575 10.27293 -0.00162 ... 8.069 0.957 1.664 2.827 -0.002 3.157 0.010 0.000 0.010 -0.196 0.116 3.215 0.000 0.000 104.46939 0.00150 ... 38.794 65.902 49.402 -0.543 5.109 0.266 0.055 0.034 -0.031 0.782 -0.290 0.000 10.219 0.000 114.90477 0.00014 ... 46.908 66.890 51.092 2.294 5.109 3.434 0.065 0.034 -0.021 0.585 -0.174 0.000 0.000 10.713 12.57902 0.00063 ... 9.177 0.986 1.540 2.951 -0.061 6.066 0.012 0.004 0.021 -0.206 0.117 3.557 0.002 0.000 102.90969 0.00124 ... 35.992 66.314 49.059 -0.602 5.197 0.644 0.055 0.032 -0.066 0.722 -0.266 0.001 10.139 0.000 115.65947 0.00307 ... 45.215 67.331 50.624 2.359 5.138 6.731 0.066 0.036 -0.045 0.516 -0.149 0.000 0.000 10.748 12.74956 -0.00130 ... 9.260 1.058 1.607 2.917 -0.044 6.135 0.011 0.002 0.021 -0.212 0.118 3.581 0.001 0.000 105.15591 -0.00106 ... 37.836 66.985 50.092 -0.569 5.103 0.582 0.053 0.032 -0.062 0.753 -0.279 0.000 10.252 0.000 118.07665 -0.00220 ... 47.142 68.074 51.725 2.358 5.061 6.737 0.065 0.035 -0.042 0.541 -0.161 0.000 0.000 10.860 10.17774 -0.00014 ... 8.088 0.880 1.588 2.859 -0.022 3.127 0.011 0.001 0.010 -0.192 0.115 3.200 0.000 0.000 104.85763 0.00400 ... 37.206 66.305 51.272 -0.593 5.251 0.311 0.057 0.034 -0.034 0.765 -0.289 0.000 10.238 0.000 115.19802 0.00452 ... 45.339 67.216 52.888 2.276 5.230 3.449 0.067 0.035 -0.024 0.572 -0.174 0.000 0.000 10.727 10.39027 0.00182 ... 8.325 0.962 1.584 2.884 -0.030 3.101 0.011 0.002 0.010 -0.199 0.115 3.233 0.000 0.000 102.11781 -0.00352 ... 36.249 65.206 49.106 -0.574 5.162 0.295 0.055 0.033 -0.032 0.745 -0.277 0.000 10.104 0.000 112.67243 0.00105 ... 44.619 66.200 50.716 2.320 5.134 3.407 0.066 0.035 -0.022 0.546 -0.162 0.000 0.000 10.609 12.57270 0.00197 ... 9.176 0.995 1.515 2.950 -0.061 6.069 0.012 0.004 0.021 -0.206 0.115 3.556 0.002 0.000 102.42054 0.00154 ... 35.697 65.634 49.419 -0.599 5.173 0.638 0.054 0.032 -0.066 0.718 -0.267 0.001 10.115 0.000 115.16280 0.00376 ... 44.918 66.660 50.960 2.361 5.114 6.728 0.066 0.036 -0.044 0.512 -0.152 0.000 0.000 10.725 12.78565 0.00086 ... 9.485 1.037 1.511 2.974 -0.071 6.020 0.012 0.004 0.021 -0.212 0.116 3.586 0.003 0.000 102.86436 -0.00593 ... 35.294 66.328 49.819 -0.601 5.155 0.645 0.053 0.032 -0.065 0.715 -0.265 0.001 10.135 0.000 115.82455 -0.00074 ... 44.824 67.396 51.355 2.383 5.085 6.685 0.065 0.036 -0.044 0.502 -0.149 0.000 0.000 10.756 10.14825 0.00011 ... 7.999 0.896 1.616 2.859 -0.018 3.126 0.011 0.001 0.010 -0.192 0.115 3.195 0.000 0.000 102.13051 0.00372 ... 36.973 65.135 48.329 -0.574 5.203 0.293 0.056 0.034 -0.033 0.753 -0.278 0.000 10.104 0.000 112.44001 0.00435 ... 45.017 66.062 49.971 2.295 5.188 3.431 0.067 0.035 -0.023 0.560 -0.162 0.000 0.000 10.598 103.86511 -0.00414 ... 39.294 65.345 48.970 -1.008 5.084 0.232 0.112 0.036 -0.030 0.822 -0.306 0.002 10.181 0.000 116.19185 0.00042 ... 47.717 66.411 50.838 4.503 5.129 3.475 0.130 0.033 -0.021 0.619 -0.184 0.000 0.000 10.773 108.95098 0.00495 ... 39.660 66.997 50.038 -0.549 10.157 0.272 0.054 0.066 -0.031 0.776 -0.288 0.000 10.436 0.000 119.24355 -0.00359 ... 47.694 67.946 51.661 2.315 10.128 3.414 0.064 0.068 -0.021 0.583 -0.173 0.000 0.000 10.914 14.73717 0.00147 ... 9.583 1.147 1.781 5.681 -0.004 6.282 0.020 0.000 0.019 -0.219 0.123 3.849 0.001 0.000 104.52142 -0.00051 ... 38.327 66.426 49.668 -1.067 5.083 0.515 0.109 0.034 -0.061 0.793 -0.294 0.000 10.221 0.000 119.43736 0.00263 ... 47.956 67.603 51.475 4.631 5.081 6.817 0.129 0.034 -0.042 0.574 -0.171 0.000 0.000 10.923 12.57990 0.00049 ... 9.151 1.031 1.554 2.940 -0.111 6.088 0.012 0.006 0.021 -0.210 0.117 3.557 0.002 0.000 109.62059 0.00282 ... 38.736 68.048 50.703 -0.572 10.141 0.590 0.052 0.063 -0.062 0.749 -0.277 0.001 10.466 0.000 122.36432 -0.00515 ... 47.933 69.110 52.283 2.378 10.034 6.699 0.064 0.070 -0.041 0.539 -0.160 0.000 0.000 11.056 14.73535 -0.00038 ... 9.581 1.149 1.784 5.680 -0.008 6.284 0.020 0.000 0.019 -0.219 0.123 3.849 0.001 0.000 111.59274 0.00543 ... 41.235 68.813 50.955 -1.031 9.976 0.484 0.105 0.067 -0.057 0.819 -0.302 0.000 10.561 0.000 126.49901 -0.00399 ... 50.862 69.993 52.764 4.666 9.972 6.787 0.126 0.067 -0.038 0.600 -0.178 0.000 0.000 11.241 10.53686 -0.00099 ... 8.408 1.015 1.667 2.854 -0.014 3.130 0.010 0.001 0.010 -0.204 0.118 3.256 0.000 0.000 104.87868 -0.00688 ... 38.373 66.575 49.792 -0.547 5.092 0.270 0.054 0.033 -0.031 0.779 -0.289 0.000 10.240 0.000 115.58185 -0.00487 ... 46.827 67.622 51.485 2.318 5.080 3.411 0.065 0.034 -0.021 0.574 -0.171 0.000 0.000 10.745 10.28376 -0.00252 ... 8.073 0.944 1.696 2.829 -0.001 3.154 0.010 0.000 0.010 -0.197 0.118 3.217 0.001 0.000 104.98207 0.00051 ... 39.127 66.591 49.031 -0.546 5.132 0.268 0.055 0.034 -0.032 0.787 -0.289 0.000 10.244 0.000 115.42852 -0.00178 ... 47.245 67.565 50.754 2.293 5.133 3.434 0.066 0.034 -0.022 0.590 -0.171 0.000 0.000 10.738 10.39929 0.00096 ... 8.327 0.951 1.613 2.886 -0.030 3.099 0.011 0.002 0.010 -0.199 0.117 3.234 0.000 0.000 102.60288 -0.00442 ... 36.548 65.880 48.745 -0.578 5.185 0.298 0.055 0.033 -0.033 0.750 -0.276 0.000 10.128 0.000 113.16701 -0.00047 ... 44.921 66.861 50.384 2.318 5.157 3.408 0.066 0.035 -0.023 0.550 -0.159 0.000 0.000 10.632 10.43110 0.00062 ... 8.421 0.932 1.586 2.886 -0.034 3.100 0.011 0.002 0.010 -0.199 0.117 3.240 0.001 0.000 105.36191 -0.00430 ... 36.771 67.073 51.729 -0.597 5.232 0.316 0.056 0.033 -0.034 0.762 -0.288 0.000 10.262 0.000 115.95922 -0.00060 ... 45.237 68.036 53.343 2.299 5.199 3.426 0.067 0.035 -0.023 0.562 -0.170 0.000 0.000 10.762 10.31488 -0.00278 ... 8.165 0.927 1.668 2.829 -0.006 3.156 0.010 0.000 0.010 -0.197 0.118 3.222 0.000 0.000 107.77279 0.00119 ... 39.373 67.782 52.043 -0.565 5.179 0.285 0.056 0.034 -0.033 0.799 -0.301 0.000 10.380 0.000 118.25157 -0.00140 ... 47.584 68.740 53.738 2.274 5.175 3.452 0.066 0.034 -0.023 0.602 -0.183 0.000 0.000 10.868 10.18946 -0.00108 ... 8.094 0.866 1.621 2.861 -0.022 3.124 0.011 0.001 0.010 -0.193 0.117 3.202 0.000 0.000 105.28150 0.00365 ... 37.490 66.910 50.911 -0.596 5.272 0.313 0.057 0.034 -0.035 0.769 -0.288 0.000 10.259 0.000 115.63363 0.00302 ... 45.628 67.807 52.559 2.275 5.252 3.449 0.068 0.035 -0.024 0.576 -0.171 0.000 0.000 10.747 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 2: Chi-squared = 0.0005207971 ALAMDA = 0.10E-04 Constants (value,error,change): R( 2, 1) = 1.33928 +- 0.00073 -0.001076 R( 6, 2) = 1.43197 +- 0.00065 -0.000577 R( 7, 6) = 1.16044 +- 0.00066 0.000405 R( 3, 1) = 1.08826 +- 0.00125 0.001059 R( 4, 1) = 1.08734 +- 0.00372 -0.001390 R( 5, 2) = 1.08640 +- 0.00074 0.000268 A( 3, 1, 2) = 120.48624 +- 0.05195 -0.055734 A( 4, 1, 2) = 119.56199 +- 0.55634 0.251607 A( 5, 2, 1) = 121.92199 +- 0.08392 -0.029214 A( 6, 2, 1) = 122.26185 +- 0.05913 -0.003323 A( 7, 6, 2) = 179.57606 +- 0.13307 -0.162314 c_a = -0.01955 +- 0.00496 0.007645 c_b = 0.00299 +- 0.00383 0.001471 c_c = 0.01213 +- 0.00393 0.003829 ------------------------------------------------------------------------------ ITERATION 3 ------------------------------------------------------------------------------ Isot.species 1: A = 49854.81318 B = 4971.28014 C = 4514.02412 I.a = 10.13702 I.b = 101.65973 I.c = 111.95753 incr. from c.a = -0.03877 c.b = 0.16657 c.c = 0.28859 Isot.species 2: A = 49188.99914 B = 4837.62641 C = 4398.22729 I.a = 10.27423 I.b = 104.46838 I.c = 114.90516 incr. from c.a = -0.03903 c.b = 0.16885 c.c = 0.29237 Isot.species 3: A = 40177.82325 B = 4910.96394 C = 4369.68092 I.a = 12.57856 I.b = 102.90831 I.c = 115.65582 incr. from c.a = -0.04319 c.b = 0.16757 c.c = 0.29332 Isot.species 4: A = 39635.77562 B = 4805.93362 C = 4280.03191 I.a = 12.75058 I.b = 105.15730 I.c = 118.07833 incr. from c.a = -0.04348 c.b = 0.16941 c.c = 0.29638 Isot.species 5: A = 49654.69754 B = 4819.80439 C = 4387.16262 I.a = 10.17787 I.b = 104.85467 I.c = 115.19496 incr. from c.a = -0.03885 c.b = 0.16917 c.c = 0.29274 Isot.species 6: A = 48648.54255 B = 4948.78972 C = 4485.40356 I.a = 10.38837 I.b = 102.12174 I.c = 112.67192 incr. from c.a = -0.03925 c.b = 0.16695 c.c = 0.28951 Isot.species 7: A = 40201.93827 B = 4934.35090 C = 4388.48359 I.a = 12.57101 I.b = 102.42057 I.c = 115.16028 incr. from c.a = -0.04318 c.b = 0.16717 c.c = 0.29269 Isot.species 8: A = 39529.45229 B = 4912.77231 C = 4363.30290 I.a = 12.78487 I.b = 102.87043 I.c = 115.82487 incr. from c.a = -0.04356 c.b = 0.16752 c.c = 0.29354 Isot.species 9: A = 49800.18492 B = 4948.53899 C = 4494.81132 I.a = 10.14814 I.b = 102.12691 I.c = 112.43609 incr. from c.a = -0.03879 c.b = 0.16695 c.c = 0.28921 Isot.species 10: A = 41580.79725 B = 4865.49692 C = 4349.50562 I.a = 12.15414 I.b = 103.86997 I.c = 116.19229 incr. from c.a = -0.04249 c.b = 0.16832 c.c = 0.29400 Isot.species 11: A = 49851.01312 B = 4638.78244 C = 4238.03444 I.a = 10.13779 I.b = 108.94648 I.c = 119.24844 incr. from c.a = -0.03877 c.b = 0.17244 c.c = 0.29785 Isot.species 12: A = 34295.37223 B = 4835.11974 C = 4231.43116 I.a = 14.73607 I.b = 104.52254 I.c = 119.43453 incr. from c.a = -0.04673 c.b = 0.16889 c.c = 0.29808 Isot.species 13: A = 40173.32109 B = 4610.37038 C = 4129.93227 I.a = 12.57997 I.b = 109.61788 I.c = 122.36981 incr. from c.a = -0.04319 c.b = 0.17296 c.c = 0.30173 Isot.species 14: A = 34295.23326 B = 4529.02798 C = 3995.03489 I.a = 14.73613 I.b = 111.58664 I.c = 126.50178 incr. from c.a = -0.04673 c.b = 0.17451 c.c = 0.30679 Isot.species 15: A = 47961.08369 B = 4818.42236 C = 4372.33595 I.a = 10.53727 I.b = 104.88475 I.c = 115.58559 incr. from c.a = -0.03953 c.b = 0.16919 c.c = 0.29323 Isot.species 16: A = 49133.58082 B = 4814.03787 C = 4378.27046 I.a = 10.28582 I.b = 104.98027 I.c = 115.42892 incr. from c.a = -0.03906 c.b = 0.16927 c.c = 0.29303 Isot.species 17: A = 48602.93580 B = 4925.43509 C = 4465.81451 I.a = 10.39812 I.b = 102.60596 I.c = 113.16614 incr. from c.a = -0.03926 c.b = 0.16734 c.c = 0.29014 Isot.species 18: A = 48453.14059 B = 4796.42618 C = 4358.23843 I.a = 10.43026 I.b = 105.36574 I.c = 115.95947 incr. from c.a = -0.03933 c.b = 0.16958 c.c = 0.29371 Isot.species 19: A = 48984.22318 B = 4689.36608 C = 4273.72178 I.a = 10.31718 I.b = 107.77129 I.c = 118.25267 incr. from c.a = -0.03911 c.b = 0.17151 c.c = 0.29660 Isot.species 20: A = 49593.77107 B = 4800.45549 C = 4370.64411 I.a = 10.19037 I.b = 105.27730 I.c = 115.63033 incr. from c.a = -0.03887 c.b = 0.16951 c.c = 0.29329 I.obs, I.obs-calc and derivatives: 10.13785 0.00084 ... 7.983 0.913 1.577 2.859 -0.019 3.130 0.011 0.001 0.010 -0.192 0.113 3.190 0.000 0.000 101.66212 0.00238 ... 36.706 64.462 48.717 -0.570 5.185 0.292 0.056 0.033 -0.033 0.747 -0.278 0.000 10.074 0.000 111.96118 0.00364 ... 44.732 65.408 50.322 2.297 5.169 3.432 0.066 0.035 -0.023 0.555 -0.164 0.000 0.000 10.567 10.27293 -0.00130 ... 8.057 0.961 1.655 2.829 -0.003 3.158 0.010 0.000 0.010 -0.196 0.116 3.212 0.000 0.000 104.46939 0.00101 ... 38.829 65.876 49.429 -0.543 5.114 0.267 0.055 0.034 -0.031 0.781 -0.289 0.000 10.212 0.000 114.90477 -0.00039 ... 46.930 66.871 51.113 2.295 5.113 3.436 0.065 0.034 -0.021 0.584 -0.173 0.000 0.000 10.706 12.57902 0.00047 ... 9.165 0.991 1.531 2.953 -0.061 6.068 0.012 0.004 0.021 -0.206 0.116 3.553 0.002 0.000 102.90969 0.00138 ... 36.026 66.287 49.086 -0.602 5.201 0.647 0.055 0.032 -0.066 0.722 -0.265 0.001 10.133 0.000 115.65947 0.00365 ... 45.234 67.312 50.643 2.360 5.142 6.734 0.066 0.036 -0.045 0.515 -0.148 0.000 0.000 10.741 12.74956 -0.00102 ... 9.246 1.062 1.598 2.919 -0.045 6.137 0.011 0.003 0.021 -0.212 0.118 3.577 0.001 0.000 105.15591 -0.00139 ... 37.871 66.959 50.119 -0.569 5.108 0.585 0.053 0.032 -0.062 0.752 -0.278 0.000 10.245 0.000 118.07665 -0.00168 ... 47.162 68.055 51.744 2.359 5.065 6.740 0.065 0.035 -0.042 0.540 -0.160 0.000 0.000 10.853 10.17774 -0.00013 ... 8.076 0.884 1.580 2.861 -0.023 3.128 0.011 0.001 0.010 -0.192 0.115 3.196 0.000 0.000 104.85763 0.00296 ... 37.242 66.279 51.300 -0.593 5.255 0.313 0.057 0.034 -0.034 0.764 -0.288 0.000 10.231 0.000 115.19802 0.00306 ... 45.361 67.197 52.909 2.277 5.235 3.451 0.067 0.035 -0.024 0.571 -0.173 0.000 0.000 10.719 10.39027 0.00190 ... 8.313 0.967 1.576 2.886 -0.031 3.103 0.011 0.002 0.010 -0.199 0.115 3.229 0.000 0.000 102.11781 -0.00392 ... 36.284 65.180 49.132 -0.574 5.167 0.296 0.055 0.033 -0.032 0.744 -0.276 0.000 10.097 0.000 112.67243 0.00052 ... 44.640 66.180 50.736 2.321 5.138 3.409 0.066 0.035 -0.022 0.545 -0.161 0.000 0.000 10.601 12.57270 0.00169 ... 9.163 1.000 1.507 2.951 -0.061 6.071 0.012 0.004 0.021 -0.206 0.115 3.552 0.002 0.000 102.42054 -0.00002 ... 35.731 65.608 49.446 -0.598 5.178 0.641 0.054 0.032 -0.066 0.717 -0.266 0.001 10.108 0.000 115.16280 0.00251 ... 44.938 66.642 50.979 2.362 5.119 6.731 0.066 0.035 -0.044 0.511 -0.151 0.000 0.000 10.718 12.78565 0.00077 ... 9.471 1.042 1.502 2.976 -0.072 6.022 0.012 0.004 0.022 -0.212 0.116 3.583 0.003 0.000 102.86436 -0.00608 ... 35.329 66.302 49.844 -0.601 5.159 0.648 0.053 0.031 -0.065 0.714 -0.264 0.001 10.129 0.000 115.82455 -0.00032 ... 44.844 67.377 51.374 2.384 5.090 6.688 0.065 0.036 -0.043 0.502 -0.148 0.000 0.000 10.749 10.14825 0.00012 ... 7.987 0.901 1.607 2.861 -0.019 3.127 0.011 0.001 0.010 -0.192 0.115 3.192 0.000 0.000 102.13051 0.00359 ... 37.007 65.108 48.357 -0.573 5.208 0.295 0.056 0.034 -0.033 0.752 -0.277 0.000 10.098 0.000 112.44001 0.00392 ... 45.038 66.042 49.991 2.296 5.192 3.433 0.067 0.035 -0.023 0.560 -0.161 0.000 0.000 10.590 103.86511 -0.00485 ... 39.329 65.317 48.999 -1.008 5.089 0.234 0.112 0.035 -0.030 0.821 -0.305 0.002 10.174 0.000 116.19185 -0.00044 ... 47.738 66.390 50.859 4.506 5.133 3.476 0.130 0.033 -0.021 0.618 -0.183 0.000 0.000 10.766 108.95098 0.00450 ... 39.699 66.969 50.064 -0.549 10.166 0.274 0.054 0.066 -0.031 0.775 -0.287 0.000 10.429 0.000 119.24355 -0.00490 ... 47.719 67.926 51.680 2.316 10.136 3.416 0.064 0.068 -0.021 0.583 -0.172 0.000 0.000 10.906 14.73717 0.00110 ... 9.569 1.152 1.772 5.684 -0.005 6.284 0.020 0.000 0.019 -0.219 0.123 3.845 0.001 0.000 104.52142 -0.00112 ... 38.363 66.399 49.696 -1.066 5.088 0.518 0.109 0.034 -0.061 0.792 -0.293 0.000 10.214 0.000 119.43736 0.00282 ... 47.976 67.583 51.495 4.633 5.085 6.820 0.129 0.034 -0.042 0.573 -0.170 0.000 0.000 10.915 12.57990 -0.00007 ... 9.137 1.037 1.546 2.942 -0.112 6.091 0.012 0.007 0.021 -0.210 0.117 3.553 0.002 0.000 109.62059 0.00271 ... 38.775 68.020 50.728 -0.572 10.150 0.593 0.052 0.063 -0.062 0.748 -0.276 0.001 10.459 0.000 122.36432 -0.00549 ... 47.957 69.090 52.301 2.379 10.042 6.702 0.064 0.069 -0.040 0.538 -0.159 0.000 0.000 11.048 14.73535 -0.00078 ... 9.566 1.155 1.775 5.682 -0.010 6.286 0.020 0.001 0.019 -0.219 0.123 3.845 0.001 0.000 111.59274 0.00610 ... 41.274 68.783 50.982 -1.030 9.985 0.486 0.105 0.066 -0.057 0.818 -0.301 0.000 10.554 0.000 126.49901 -0.00276 ... 50.886 69.971 52.784 4.668 9.979 6.790 0.126 0.067 -0.038 0.599 -0.177 0.000 0.000 11.234 10.53686 -0.00042 ... 8.395 1.020 1.658 2.856 -0.015 3.132 0.010 0.001 0.010 -0.204 0.118 3.252 0.000 0.000 104.87868 -0.00606 ... 38.409 66.548 49.819 -0.546 5.097 0.271 0.054 0.033 -0.031 0.778 -0.288 0.000 10.233 0.000 115.58185 -0.00373 ... 46.848 67.602 51.505 2.319 5.084 3.413 0.065 0.034 -0.021 0.574 -0.170 0.000 0.000 10.737 10.28376 -0.00205 ... 8.061 0.948 1.687 2.831 -0.003 3.156 0.010 0.000 0.010 -0.197 0.118 3.213 0.001 0.000 104.98207 0.00180 ... 39.162 66.563 49.059 -0.545 5.137 0.270 0.055 0.034 -0.032 0.786 -0.288 0.000 10.237 0.000 115.42852 -0.00040 ... 47.266 67.545 50.774 2.294 5.137 3.436 0.066 0.034 -0.022 0.589 -0.170 0.000 0.000 10.730 10.39929 0.00118 ... 8.315 0.956 1.604 2.888 -0.031 3.101 0.011 0.002 0.010 -0.199 0.117 3.231 0.000 0.000 102.60288 -0.00309 ... 36.583 65.852 48.773 -0.577 5.190 0.299 0.055 0.033 -0.033 0.749 -0.275 0.000 10.121 0.000 113.16701 0.00086 ... 44.941 66.841 50.404 2.319 5.161 3.410 0.066 0.035 -0.023 0.550 -0.158 0.000 0.000 10.624 10.43110 0.00084 ... 8.409 0.937 1.578 2.888 -0.035 3.101 0.011 0.002 0.010 -0.199 0.117 3.236 0.001 0.000 105.36191 -0.00383 ... 36.806 67.045 51.756 -0.596 5.237 0.317 0.056 0.033 -0.034 0.761 -0.287 0.000 10.255 0.000 115.95922 -0.00025 ... 45.259 68.016 53.362 2.300 5.204 3.428 0.067 0.035 -0.023 0.561 -0.170 0.000 0.000 10.755 10.31488 -0.00230 ... 8.153 0.931 1.659 2.831 -0.007 3.157 0.010 0.000 0.010 -0.197 0.118 3.218 0.000 0.000 107.77279 0.00151 ... 39.409 67.755 52.071 -0.564 5.184 0.287 0.056 0.034 -0.033 0.798 -0.300 0.000 10.373 0.000 118.25157 -0.00110 ... 47.606 68.720 53.759 2.275 5.179 3.454 0.066 0.034 -0.023 0.601 -0.182 0.000 0.000 10.861 10.18946 -0.00091 ... 8.082 0.871 1.611 2.863 -0.023 3.126 0.011 0.001 0.010 -0.193 0.117 3.198 0.000 0.000 105.28150 0.00420 ... 37.524 66.882 50.939 -0.595 5.277 0.315 0.057 0.034 -0.035 0.768 -0.287 0.000 10.252 0.000 115.63363 0.00331 ... 45.649 67.787 52.580 2.276 5.256 3.451 0.068 0.035 -0.024 0.575 -0.170 0.000 0.000 10.740 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 3: Chi-squared = 0.0004413920 ALAMDA = 0.10E-05 Constants (value,error,change): R( 2, 1) = 1.33861 +- 0.00098 -0.000674 R( 6, 2) = 1.42941 +- 0.00132 -0.002555 R( 7, 6) = 1.16072 +- 0.00105 0.000281 R( 3, 1) = 1.08840 +- 0.00129 0.000147 R( 4, 1) = 1.08638 +- 0.00413 -0.000963 R( 5, 2) = 1.08623 +- 0.00094 -0.000164 A( 3, 1, 2) = 120.44112 +- 0.05615 -0.045113 A( 4, 1, 2) = 119.73125 +- 0.62854 0.169260 A( 5, 2, 1) = 121.82151 +- 0.08988 -0.100483 A( 6, 2, 1) = 122.27411 +- 0.11643 0.012265 A( 7, 6, 2) = 179.46604 +- 0.24294 -0.110016 c_a = -0.01215 +- 0.00608 0.007400 c_b = 0.01653 +- 0.00679 0.013540 c_c = 0.02731 +- 0.00716 0.015183 ------------------------------------------------------------------------------ ITERATION 4 ------------------------------------------------------------------------------ Isot.species 1: A = 49853.93078 B = 4971.21294 C = 4513.96765 I.a = 10.13719 I.b = 101.66111 I.c = 111.95893 incr. from c.a = -0.03143 c.b = 0.26515 c.c = 0.39435 Isot.species 2: A = 49188.90458 B = 4837.59746 C = 4398.20908 I.a = 10.27425 I.b = 104.46901 I.c = 114.90564 incr. from c.a = -0.03164 c.b = 0.26878 c.c = 0.39952 Isot.species 3: A = 40177.38339 B = 4910.97924 C = 4369.68194 I.a = 12.57869 I.b = 102.90799 I.c = 115.65579 incr. from c.a = -0.03501 c.b = 0.26673 c.c = 0.40082 Isot.species 4: A = 39636.27327 B = 4805.92721 C = 4280.02772 I.a = 12.75042 I.b = 105.15744 I.c = 118.07844 incr. from c.a = -0.03524 c.b = 0.26966 c.c = 0.40501 Isot.species 5: A = 49653.25726 B = 4819.77576 C = 4387.13467 I.a = 10.17816 I.b = 104.85530 I.c = 115.19569 incr. from c.a = -0.03149 c.b = 0.26928 c.c = 0.40002 Isot.species 6: A = 48649.32950 B = 4948.77438 C = 4485.40284 I.a = 10.38820 I.b = 102.12206 I.c = 112.67193 incr. from c.a = -0.03181 c.b = 0.26575 c.c = 0.39561 Isot.species 7: A = 40201.76797 B = 4934.31105 C = 4388.44379 I.a = 12.57106 I.b = 102.42139 I.c = 115.16133 incr. from c.a = -0.03500 c.b = 0.26610 c.c = 0.39996 Isot.species 8: A = 39530.23880 B = 4912.78329 C = 4363.31392 I.a = 12.78462 I.b = 102.87020 I.c = 115.82458 incr. from c.a = -0.03531 c.b = 0.26666 c.c = 0.40112 Isot.species 9: A = 49798.77693 B = 4948.52602 C = 4494.79545 I.a = 10.14842 I.b = 102.12718 I.c = 112.43649 incr. from c.a = -0.03144 c.b = 0.26575 c.c = 0.39520 Isot.species 10: A = 41580.37537 B = 4865.47678 C = 4349.48125 I.a = 12.15427 I.b = 103.87040 I.c = 116.19294 incr. from c.a = -0.03444 c.b = 0.26792 c.c = 0.40175 Isot.species 11: A = 49849.98992 B = 4638.75631 C = 4238.01352 I.a = 10.13800 I.b = 108.94709 I.c = 119.24903 incr. from c.a = -0.03143 c.b = 0.27450 c.c = 0.40701 Isot.species 12: A = 34295.74073 B = 4835.11933 C = 4231.42056 I.a = 14.73591 I.b = 104.52255 I.c = 119.43483 incr. from c.a = -0.03788 c.b = 0.26884 c.c = 0.40733 Isot.species 13: A = 40172.86510 B = 4610.36780 C = 4129.92370 I.a = 12.58011 I.b = 109.61794 I.c = 122.37006 incr. from c.a = -0.03501 c.b = 0.27531 c.c = 0.41231 Isot.species 14: A = 34295.58147 B = 4529.05652 C = 3995.05190 I.a = 14.73598 I.b = 111.58594 I.c = 126.50124 incr. from c.a = -0.03788 c.b = 0.27779 c.c = 0.41923 Isot.species 15: A = 47962.68810 B = 4818.43914 C = 4372.36869 I.a = 10.53692 I.b = 104.88438 I.c = 115.58472 incr. from c.a = -0.03204 c.b = 0.26932 c.c = 0.40070 Isot.species 16: A = 49132.95414 B = 4814.06263 C = 4378.29253 I.a = 10.28595 I.b = 104.97973 I.c = 115.42833 incr. from c.a = -0.03166 c.b = 0.26943 c.c = 0.40043 Isot.species 17: A = 48603.25369 B = 4925.47503 C = 4465.85539 I.a = 10.39805 I.b = 102.60513 I.c = 113.16511 incr. from c.a = -0.03183 c.b = 0.26637 c.c = 0.39648 Isot.species 18: A = 48453.35601 B = 4796.44895 C = 4358.26506 I.a = 10.43022 I.b = 105.36524 I.c = 115.95876 incr. from c.a = -0.03188 c.b = 0.26993 c.c = 0.40135 Isot.species 19: A = 48983.59346 B = 4689.37362 C = 4273.73058 I.a = 10.31731 I.b = 107.77111 I.c = 118.25243 incr. from c.a = -0.03170 c.b = 0.27301 c.c = 0.40531 Isot.species 20: A = 49591.77534 B = 4800.47512 C = 4370.65200 I.a = 10.19078 I.b = 105.27687 I.c = 115.63012 incr. from c.a = -0.03151 c.b = 0.26982 c.c = 0.40078 I.obs, I.obs-calc and derivatives: 10.13785 0.00066 ... 7.977 0.912 1.582 2.859 -0.019 3.130 0.011 0.001 0.010 -0.192 0.114 3.189 0.000 0.000 101.66212 0.00101 ... 36.728 64.458 48.716 -0.570 5.187 0.293 0.056 0.033 -0.033 0.747 -0.279 0.000 10.070 0.000 111.96118 0.00224 ... 44.749 65.402 50.326 2.298 5.170 3.433 0.066 0.034 -0.023 0.555 -0.165 0.000 0.000 10.562 10.27293 -0.00132 ... 8.050 0.959 1.661 2.830 -0.003 3.158 0.010 0.000 0.010 -0.196 0.116 3.210 0.000 0.000 104.46939 0.00038 ... 38.852 65.872 49.428 -0.543 5.116 0.268 0.055 0.034 -0.031 0.780 -0.290 0.000 10.207 0.000 114.90477 -0.00087 ... 46.947 66.864 51.116 2.296 5.115 3.437 0.065 0.034 -0.021 0.584 -0.174 0.000 0.000 10.701 12.57902 0.00033 ... 9.157 0.989 1.536 2.953 -0.062 6.069 0.012 0.004 0.021 -0.206 0.117 3.552 0.002 0.000 102.90969 0.00170 ... 36.049 66.282 49.085 -0.602 5.204 0.649 0.055 0.032 -0.066 0.721 -0.265 0.001 10.128 0.000 115.65947 0.00368 ... 45.250 67.304 50.647 2.360 5.144 6.737 0.066 0.036 -0.045 0.515 -0.148 0.000 0.000 10.736 12.74956 -0.00086 ... 9.239 1.061 1.603 2.919 -0.045 6.137 0.011 0.003 0.021 -0.212 0.118 3.576 0.001 0.000 105.15591 -0.00153 ... 37.895 66.954 50.118 -0.569 5.110 0.586 0.053 0.032 -0.062 0.752 -0.279 0.000 10.241 0.000 118.07665 -0.00180 ... 47.178 68.047 51.747 2.359 5.067 6.742 0.065 0.035 -0.042 0.540 -0.160 0.000 0.000 10.848 10.17774 -0.00043 ... 8.069 0.883 1.585 2.861 -0.023 3.128 0.011 0.001 0.010 -0.192 0.116 3.195 0.000 0.000 104.85763 0.00234 ... 37.265 66.275 51.299 -0.593 5.258 0.313 0.057 0.033 -0.034 0.763 -0.289 0.000 10.226 0.000 115.19802 0.00233 ... 45.377 67.190 52.913 2.278 5.236 3.452 0.067 0.035 -0.024 0.571 -0.173 0.000 0.000 10.714 10.39027 0.00207 ... 8.305 0.965 1.581 2.886 -0.031 3.103 0.011 0.002 0.010 -0.199 0.115 3.228 0.000 0.000 102.11781 -0.00424 ... 36.307 65.175 49.131 -0.574 5.169 0.297 0.055 0.033 -0.032 0.744 -0.277 0.000 10.092 0.000 112.67243 0.00050 ... 44.656 66.173 50.739 2.322 5.140 3.410 0.066 0.035 -0.022 0.545 -0.162 0.000 0.000 10.596 12.57270 0.00163 ... 9.156 0.998 1.512 2.952 -0.062 6.072 0.012 0.004 0.021 -0.206 0.115 3.551 0.002 0.000 102.42054 -0.00085 ... 35.754 65.604 49.445 -0.598 5.180 0.642 0.054 0.032 -0.066 0.716 -0.267 0.001 10.103 0.000 115.16280 0.00147 ... 44.954 66.635 50.983 2.362 5.120 6.734 0.066 0.035 -0.044 0.511 -0.151 0.000 0.000 10.713 12.78565 0.00103 ... 9.463 1.040 1.508 2.976 -0.072 6.023 0.012 0.004 0.022 -0.212 0.116 3.582 0.003 0.000 102.86436 -0.00585 ... 35.352 66.297 49.843 -0.601 5.161 0.649 0.053 0.031 -0.065 0.713 -0.265 0.001 10.124 0.000 115.82455 -0.00003 ... 44.860 67.369 51.377 2.384 5.091 6.691 0.065 0.036 -0.043 0.501 -0.148 0.000 0.000 10.744 10.14825 -0.00017 ... 7.981 0.899 1.613 2.861 -0.019 3.128 0.011 0.001 0.010 -0.192 0.115 3.191 0.000 0.000 102.13051 0.00332 ... 37.030 65.103 48.356 -0.573 5.210 0.296 0.056 0.034 -0.033 0.752 -0.277 0.000 10.093 0.000 112.44001 0.00352 ... 45.054 66.035 49.996 2.297 5.194 3.434 0.067 0.035 -0.023 0.559 -0.162 0.000 0.000 10.585 103.86511 -0.00528 ... 39.353 65.314 48.997 -1.008 5.092 0.234 0.112 0.035 -0.030 0.821 -0.305 0.002 10.170 0.000 116.19185 -0.00109 ... 47.754 66.384 50.862 4.507 5.135 3.478 0.130 0.033 -0.021 0.617 -0.184 0.000 0.000 10.761 108.95098 0.00389 ... 39.723 66.964 50.062 -0.549 10.170 0.274 0.054 0.066 -0.031 0.775 -0.287 0.000 10.425 0.000 119.24355 -0.00549 ... 47.737 67.919 51.683 2.316 10.140 3.417 0.064 0.068 -0.021 0.582 -0.173 0.000 0.000 10.901 14.73717 0.00126 ... 9.561 1.150 1.777 5.684 -0.006 6.285 0.020 0.000 0.019 -0.219 0.123 3.844 0.001 0.000 104.52142 -0.00113 ... 38.386 66.395 49.694 -1.066 5.090 0.519 0.109 0.034 -0.061 0.792 -0.294 0.000 10.209 0.000 119.43736 0.00252 ... 47.992 67.576 51.498 4.635 5.087 6.823 0.129 0.034 -0.042 0.573 -0.170 0.000 0.000 10.910 12.57990 -0.00021 ... 9.130 1.035 1.552 2.942 -0.113 6.091 0.012 0.007 0.021 -0.210 0.117 3.552 0.002 0.000 109.62059 0.00265 ... 38.800 68.015 50.726 -0.572 10.154 0.594 0.052 0.063 -0.062 0.748 -0.277 0.001 10.454 0.000 122.36432 -0.00574 ... 47.975 69.083 52.304 2.379 10.045 6.704 0.064 0.069 -0.040 0.538 -0.159 0.000 0.000 11.043 14.73535 -0.00063 ... 9.558 1.153 1.781 5.683 -0.010 6.286 0.020 0.001 0.019 -0.219 0.124 3.844 0.001 0.000 111.59274 0.00681 ... 41.300 68.778 50.978 -1.030 9.989 0.487 0.105 0.066 -0.057 0.818 -0.302 0.000 10.549 0.000 126.49901 -0.00222 ... 50.903 69.963 52.786 4.669 9.983 6.792 0.126 0.067 -0.038 0.599 -0.178 0.000 0.000 11.229 10.53686 -0.00006 ... 8.388 1.018 1.663 2.857 -0.015 3.132 0.010 0.001 0.010 -0.204 0.118 3.251 0.000 0.000 104.87868 -0.00570 ... 38.432 66.543 49.817 -0.546 5.099 0.272 0.054 0.033 -0.031 0.777 -0.288 0.000 10.228 0.000 115.58185 -0.00287 ... 46.865 67.594 51.508 2.319 5.086 3.414 0.065 0.034 -0.021 0.573 -0.170 0.000 0.000 10.732 10.28376 -0.00218 ... 8.054 0.946 1.693 2.832 -0.003 3.156 0.010 0.000 0.010 -0.197 0.118 3.212 0.001 0.000 104.98207 0.00234 ... 39.185 66.558 49.058 -0.546 5.139 0.270 0.055 0.034 -0.032 0.786 -0.289 0.000 10.232 0.000 115.42852 0.00019 ... 47.284 67.538 50.778 2.295 5.139 3.437 0.066 0.034 -0.022 0.588 -0.170 0.000 0.000 10.725 10.39929 0.00124 ... 8.308 0.954 1.609 2.888 -0.031 3.101 0.011 0.002 0.010 -0.199 0.117 3.230 0.000 0.000 102.60288 -0.00226 ... 36.606 65.846 48.771 -0.577 5.192 0.300 0.055 0.033 -0.033 0.749 -0.276 0.000 10.116 0.000 113.16701 0.00190 ... 44.958 66.833 50.408 2.320 5.163 3.411 0.066 0.035 -0.023 0.549 -0.159 0.000 0.000 10.619 10.43110 0.00088 ... 8.402 0.935 1.583 2.888 -0.036 3.101 0.011 0.002 0.010 -0.199 0.117 3.235 0.001 0.000 105.36191 -0.00333 ... 36.829 67.040 51.754 -0.596 5.239 0.318 0.056 0.033 -0.034 0.760 -0.287 0.000 10.251 0.000 115.95922 0.00046 ... 45.275 68.009 53.366 2.301 5.205 3.429 0.067 0.035 -0.023 0.561 -0.170 0.000 0.000 10.750 10.31488 -0.00243 ... 8.147 0.929 1.664 2.832 -0.007 3.157 0.010 0.000 0.010 -0.197 0.118 3.217 0.000 0.000 107.77279 0.00168 ... 39.433 67.751 52.069 -0.565 5.186 0.287 0.056 0.034 -0.033 0.798 -0.301 0.000 10.368 0.000 118.25157 -0.00086 ... 47.624 68.713 53.762 2.276 5.181 3.455 0.066 0.034 -0.023 0.601 -0.182 0.000 0.000 10.856 10.18946 -0.00132 ... 8.075 0.869 1.617 2.863 -0.023 3.126 0.011 0.001 0.010 -0.193 0.118 3.197 0.000 0.000 105.28150 0.00463 ... 37.547 66.877 50.938 -0.595 5.279 0.316 0.057 0.034 -0.035 0.768 -0.288 0.000 10.247 0.000 115.63363 0.00352 ... 45.666 67.779 52.584 2.277 5.258 3.452 0.068 0.035 -0.024 0.575 -0.170 0.000 0.000 10.734 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 4: Chi-squared = 0.0004233642 ALAMDA = 0.10E-06 Constants (value,error,change): R( 2, 1) = 1.33836 +- 0.00107 -0.000252 R( 6, 2) = 1.42730 +- 0.00172 -0.002116 R( 7, 6) = 1.16124 +- 0.00126 0.000525 R( 3, 1) = 1.08841 +- 0.00128 0.000011 R( 4, 1) = 1.08596 +- 0.00415 -0.000418 R( 5, 2) = 1.08643 +- 0.00107 0.000198 A( 3, 1, 2) = 120.40715 +- 0.05991 -0.033976 A( 4, 1, 2) = 119.80229 +- 0.63960 0.071045 A( 5, 2, 1) = 121.76713 +- 0.09303 -0.054380 A( 6, 2, 1) = 122.32131 +- 0.15017 0.047198 A( 7, 6, 2) = 179.51158 +- 0.30785 0.045539 c_a = -0.00985 +- 0.00635 0.002298 c_b = 0.02633 +- 0.00826 0.009797 c_c = 0.03734 +- 0.00866 0.010026 ------------------------------------------------------------------------------ ITERATION 5 ------------------------------------------------------------------------------ Isot.species 1: A = 49853.89325 B = 4971.20518 C = 4513.96178 I.a = 10.13720 I.b = 101.66127 I.c = 111.95908 incr. from c.a = -0.03105 c.b = 0.27308 c.c = 0.40264 Isot.species 2: A = 49188.89833 B = 4837.59297 C = 4398.20621 I.a = 10.27425 I.b = 104.46911 I.c = 114.90571 incr. from c.a = -0.03126 c.b = 0.27682 c.c = 0.40792 Isot.species 3: A = 40177.33764 B = 4910.97876 C = 4369.68007 I.a = 12.57871 I.b = 102.90800 I.c = 115.65584 incr. from c.a = -0.03459 c.b = 0.27471 c.c = 0.40925 Isot.species 4: A = 39636.31906 B = 4805.92496 C = 4280.02565 I.a = 12.75040 I.b = 105.15749 I.c = 118.07850 incr. from c.a = -0.03482 c.b = 0.27773 c.c = 0.41352 Isot.species 5: A = 49653.10897 B = 4819.77096 C = 4387.13053 I.a = 10.17819 I.b = 104.85540 I.c = 115.19580 incr. from c.a = -0.03111 c.b = 0.27734 c.c = 0.40843 Isot.species 6: A = 48649.55866 B = 4948.77075 C = 4485.40248 I.a = 10.38815 I.b = 102.12213 I.c = 112.67194 incr. from c.a = -0.03143 c.b = 0.27370 c.c = 0.40392 Isot.species 7: A = 40201.78442 B = 4934.30594 C = 4388.43894 I.a = 12.57106 I.b = 102.42150 I.c = 115.16145 incr. from c.a = -0.03459 c.b = 0.27406 c.c = 0.40837 Isot.species 8: A = 39530.41206 B = 4912.78225 C = 4363.31408 I.a = 12.78456 I.b = 102.87022 I.c = 115.82458 incr. from c.a = -0.03488 c.b = 0.27464 c.c = 0.40955 Isot.species 9: A = 49798.62167 B = 4948.52275 C = 4494.79234 I.a = 10.14845 I.b = 102.12725 I.c = 112.43656 incr. from c.a = -0.03107 c.b = 0.27370 c.c = 0.40350 Isot.species 10: A = 41580.39846 B = 4865.47296 C = 4349.47786 I.a = 12.15426 I.b = 103.87048 I.c = 116.19303 incr. from c.a = -0.03403 c.b = 0.27594 c.c = 0.41020 Isot.species 11: A = 49849.95510 B = 4638.75187 C = 4238.01077 I.a = 10.13800 I.b = 108.94720 I.c = 119.24911 incr. from c.a = -0.03105 c.b = 0.28271 c.c = 0.41557 Isot.species 12: A = 34295.81171 B = 4835.11751 C = 4231.41796 I.a = 14.73588 I.b = 104.52259 I.c = 119.43491 incr. from c.a = -0.03743 c.b = 0.27689 c.c = 0.41589 Isot.species 13: A = 40172.88937 B = 4610.36546 C = 4129.92175 I.a = 12.58010 I.b = 109.61799 I.c = 122.37012 incr. from c.a = -0.03459 c.b = 0.28355 c.c = 0.42098 Isot.species 14: A = 34295.65273 B = 4529.05704 C = 3995.05179 I.a = 14.73595 I.b = 111.58592 I.c = 126.50124 incr. from c.a = -0.03743 c.b = 0.28610 c.c = 0.42804 Isot.species 15: A = 47962.95031 B = 4818.43829 C = 4372.37091 I.a = 10.53686 I.b = 104.88440 I.c = 115.58466 incr. from c.a = -0.03166 c.b = 0.27738 c.c = 0.40912 Isot.species 16: A = 49132.83013 B = 4814.06255 C = 4378.29239 I.a = 10.28597 I.b = 104.97973 I.c = 115.42834 incr. from c.a = -0.03128 c.b = 0.27750 c.c = 0.40884 Isot.species 17: A = 48603.37717 B = 4925.47599 C = 4465.85792 I.a = 10.39802 I.b = 102.60511 I.c = 113.16504 incr. from c.a = -0.03145 c.b = 0.27434 c.c = 0.40481 Isot.species 18: A = 48453.47493 B = 4796.44824 C = 4358.26627 I.a = 10.43019 I.b = 105.36526 I.c = 115.95873 incr. from c.a = -0.03150 c.b = 0.27800 c.c = 0.40978 Isot.species 19: A = 48983.47832 B = 4689.37197 C = 4273.72938 I.a = 10.31734 I.b = 107.77115 I.c = 118.25246 incr. from c.a = -0.03132 c.b = 0.28117 c.c = 0.41382 Isot.species 20: A = 49591.50203 B = 4800.47435 C = 4370.65024 I.a = 10.19084 I.b = 105.27689 I.c = 115.63017 incr. from c.a = -0.03113 c.b = 0.27790 c.c = 0.40920 I.obs, I.obs-calc and derivatives: 10.13785 0.00065 ... 7.976 0.911 1.583 2.859 -0.019 3.130 0.011 0.001 0.010 -0.192 0.114 3.189 0.000 0.000 101.66212 0.00085 ... 36.731 64.459 48.714 -0.570 5.187 0.293 0.056 0.033 -0.033 0.747 -0.279 0.000 10.069 0.000 111.96118 0.00210 ... 44.750 65.402 50.325 2.298 5.170 3.434 0.066 0.034 -0.023 0.555 -0.165 0.000 0.000 10.562 10.27293 -0.00132 ... 8.050 0.959 1.662 2.830 -0.003 3.158 0.010 0.000 0.010 -0.196 0.116 3.210 0.000 0.000 104.46939 0.00029 ... 38.854 65.873 49.426 -0.543 5.116 0.268 0.055 0.034 -0.031 0.780 -0.290 0.000 10.207 0.000 114.90477 -0.00094 ... 46.948 66.864 51.116 2.296 5.115 3.437 0.065 0.034 -0.021 0.584 -0.174 0.000 0.000 10.700 12.57902 0.00032 ... 9.157 0.989 1.537 2.953 -0.062 6.069 0.012 0.004 0.021 -0.206 0.117 3.552 0.002 0.000 102.90969 0.00169 ... 36.051 66.283 49.084 -0.602 5.204 0.649 0.055 0.032 -0.066 0.721 -0.266 0.001 10.127 0.000 115.65947 0.00363 ... 45.252 67.304 50.647 2.360 5.144 6.737 0.066 0.036 -0.045 0.515 -0.149 0.000 0.000 10.735 12.74956 -0.00084 ... 9.238 1.060 1.604 2.919 -0.045 6.137 0.011 0.003 0.021 -0.212 0.118 3.576 0.001 0.000 105.15591 -0.00158 ... 37.897 66.955 50.116 -0.569 5.110 0.586 0.053 0.032 -0.062 0.752 -0.279 0.000 10.240 0.000 118.07665 -0.00185 ... 47.180 68.048 51.747 2.359 5.067 6.743 0.065 0.035 -0.042 0.540 -0.160 0.000 0.000 10.847 10.17774 -0.00046 ... 8.069 0.882 1.586 2.861 -0.023 3.128 0.011 0.001 0.010 -0.192 0.116 3.195 0.000 0.000 104.85763 0.00224 ... 37.267 66.275 51.297 -0.593 5.258 0.313 0.057 0.033 -0.034 0.763 -0.289 0.000 10.226 0.000 115.19802 0.00222 ... 45.379 67.190 52.912 2.278 5.237 3.452 0.067 0.035 -0.024 0.571 -0.173 0.000 0.000 10.714 10.39027 0.00212 ... 8.305 0.965 1.582 2.886 -0.031 3.103 0.011 0.002 0.010 -0.199 0.115 3.228 0.000 0.000 102.11781 -0.00432 ... 36.309 65.176 49.129 -0.574 5.169 0.297 0.055 0.033 -0.032 0.744 -0.277 0.000 10.092 0.000 112.67243 0.00049 ... 44.658 66.173 50.739 2.322 5.140 3.410 0.066 0.035 -0.022 0.545 -0.162 0.000 0.000 10.596 12.57270 0.00164 ... 9.155 0.998 1.513 2.952 -0.062 6.072 0.012 0.004 0.021 -0.206 0.115 3.551 0.002 0.000 102.42054 -0.00096 ... 35.756 65.605 49.444 -0.598 5.180 0.642 0.054 0.032 -0.066 0.716 -0.267 0.001 10.103 0.000 115.16280 0.00134 ... 44.956 66.635 50.983 2.362 5.120 6.734 0.066 0.035 -0.044 0.510 -0.151 0.000 0.000 10.712 12.78565 0.00108 ... 9.463 1.039 1.509 2.976 -0.072 6.023 0.012 0.004 0.022 -0.212 0.117 3.581 0.003 0.000 102.86436 -0.00587 ... 35.354 66.297 49.842 -0.601 5.161 0.649 0.053 0.031 -0.065 0.713 -0.265 0.001 10.123 0.000 115.82455 -0.00002 ... 44.861 67.369 51.377 2.384 5.092 6.691 0.065 0.036 -0.043 0.501 -0.148 0.000 0.000 10.743 10.14825 -0.00020 ... 7.980 0.898 1.614 2.861 -0.019 3.128 0.011 0.001 0.010 -0.192 0.115 3.191 0.000 0.000 102.13051 0.00326 ... 37.032 65.104 48.354 -0.573 5.210 0.296 0.056 0.034 -0.033 0.751 -0.278 0.000 10.092 0.000 112.44001 0.00345 ... 45.056 66.035 49.996 2.297 5.194 3.434 0.067 0.035 -0.023 0.559 -0.162 0.000 0.000 10.585 103.86511 -0.00537 ... 39.355 65.315 48.995 -1.008 5.092 0.234 0.112 0.035 -0.030 0.821 -0.305 0.002 10.169 0.000 116.19185 -0.00118 ... 47.756 66.384 50.861 4.507 5.135 3.478 0.130 0.033 -0.021 0.617 -0.184 0.000 0.000 10.760 108.95098 0.00378 ... 39.726 66.965 50.060 -0.549 10.171 0.274 0.054 0.066 -0.031 0.775 -0.287 0.000 10.424 0.000 119.24355 -0.00556 ... 47.739 67.919 51.683 2.316 10.140 3.417 0.064 0.068 -0.021 0.582 -0.173 0.000 0.000 10.901 14.73717 0.00129 ... 9.560 1.149 1.779 5.684 -0.006 6.285 0.020 0.000 0.019 -0.219 0.124 3.844 0.001 0.000 104.52142 -0.00117 ... 38.388 66.396 49.693 -1.066 5.090 0.519 0.109 0.034 -0.061 0.792 -0.294 0.000 10.209 0.000 119.43736 0.00245 ... 47.993 67.576 51.497 4.635 5.087 6.823 0.129 0.034 -0.042 0.573 -0.170 0.000 0.000 10.910 12.57990 -0.00020 ... 9.129 1.034 1.553 2.942 -0.113 6.091 0.012 0.007 0.021 -0.210 0.117 3.552 0.002 0.000 109.62059 0.00260 ... 38.802 68.016 50.725 -0.572 10.154 0.594 0.052 0.063 -0.062 0.748 -0.277 0.001 10.454 0.000 122.36432 -0.00580 ... 47.976 69.083 52.304 2.379 10.045 6.704 0.064 0.069 -0.040 0.538 -0.160 0.000 0.000 11.043 14.73535 -0.00060 ... 9.557 1.153 1.782 5.683 -0.010 6.286 0.020 0.001 0.019 -0.219 0.124 3.844 0.001 0.000 111.59274 0.00682 ... 41.302 68.779 50.977 -1.030 9.989 0.487 0.105 0.066 -0.057 0.818 -0.302 0.000 10.548 0.000 126.49901 -0.00223 ... 50.905 69.963 52.785 4.669 9.983 6.792 0.126 0.067 -0.038 0.599 -0.178 0.000 0.000 11.228 10.53686 -0.00001 ... 8.387 1.018 1.664 2.857 -0.015 3.132 0.010 0.001 0.010 -0.204 0.118 3.251 0.000 0.000 104.87868 -0.00572 ... 38.435 66.544 49.815 -0.546 5.099 0.272 0.054 0.033 -0.031 0.777 -0.289 0.000 10.228 0.000 115.58185 -0.00281 ... 46.867 67.595 51.508 2.319 5.086 3.414 0.065 0.034 -0.021 0.573 -0.170 0.000 0.000 10.732 10.28376 -0.00221 ... 8.053 0.946 1.694 2.832 -0.003 3.156 0.010 0.000 0.010 -0.197 0.118 3.212 0.001 0.000 104.98207 0.00234 ... 39.188 66.559 49.056 -0.546 5.139 0.270 0.055 0.034 -0.032 0.786 -0.289 0.000 10.231 0.000 115.42852 0.00018 ... 47.285 67.538 50.778 2.295 5.139 3.437 0.066 0.034 -0.022 0.588 -0.170 0.000 0.000 10.725 10.39929 0.00127 ... 8.307 0.953 1.611 2.888 -0.031 3.101 0.011 0.002 0.010 -0.199 0.117 3.230 0.000 0.000 102.60288 -0.00224 ... 36.608 65.847 48.770 -0.577 5.192 0.300 0.055 0.033 -0.033 0.749 -0.276 0.000 10.116 0.000 113.16701 0.00196 ... 44.959 66.833 50.408 2.320 5.163 3.411 0.066 0.035 -0.023 0.549 -0.159 0.000 0.000 10.619 10.43110 0.00091 ... 8.401 0.935 1.584 2.888 -0.036 3.101 0.011 0.002 0.010 -0.199 0.117 3.235 0.001 0.000 105.36191 -0.00335 ... 36.831 67.041 51.753 -0.596 5.239 0.318 0.056 0.033 -0.034 0.760 -0.288 0.000 10.250 0.000 115.95922 0.00049 ... 45.277 68.009 53.366 2.301 5.206 3.429 0.067 0.035 -0.023 0.560 -0.170 0.000 0.000 10.749 10.31488 -0.00245 ... 8.146 0.929 1.666 2.832 -0.007 3.157 0.010 0.000 0.010 -0.197 0.118 3.217 0.000 0.000 107.77279 0.00164 ... 39.435 67.752 52.068 -0.565 5.186 0.288 0.056 0.034 -0.033 0.798 -0.301 0.000 10.368 0.000 118.25157 -0.00089 ... 47.625 68.714 53.762 2.276 5.181 3.455 0.066 0.034 -0.023 0.601 -0.183 0.000 0.000 10.855 10.18946 -0.00137 ... 8.075 0.868 1.618 2.863 -0.023 3.126 0.011 0.001 0.010 -0.193 0.118 3.197 0.000 0.000 105.28150 0.00461 ... 37.549 66.878 50.937 -0.595 5.279 0.316 0.057 0.034 -0.035 0.768 -0.288 0.000 10.247 0.000 115.63363 0.00347 ... 45.668 67.779 52.584 2.277 5.258 3.452 0.068 0.035 -0.024 0.575 -0.170 0.000 0.000 10.734 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 5: Chi-squared = 0.0004231407 ALAMDA = 0.10E-07 Constants (value,error,change): R( 2, 1) = 1.33833 +- 0.00109 -0.000031 R( 6, 2) = 1.42710 +- 0.00179 -0.000199 R( 7, 6) = 1.16132 +- 0.00130 0.000075 R( 3, 1) = 1.08841 +- 0.00128 -0.000006 R( 4, 1) = 1.08595 +- 0.00416 -0.000011 R( 5, 2) = 1.08648 +- 0.00109 0.000048 A( 3, 1, 2) = 120.40390 +- 0.06084 -0.003250 A( 4, 1, 2) = 119.80529 +- 0.64201 0.002993 A( 5, 2, 1) = 121.76291 +- 0.09386 -0.004217 A( 6, 2, 1) = 122.32940 +- 0.15622 0.008087 A( 7, 6, 2) = 179.52422 +- 0.31865 0.012638 c_a = -0.00974 +- 0.00640 0.000118 c_b = 0.02712 +- 0.00852 0.000789 c_c = 0.03812 +- 0.00891 0.000786 ------------------------------------------------------------------------------ ITERATION 6 ------------------------------------------------------------------------------ Isot.species 1: A = 49853.89381 B = 4971.20506 C = 4513.96171 I.a = 10.13720 I.b = 101.66127 I.c = 111.95908 incr. from c.a = -0.03106 c.b = 0.27314 c.c = 0.40270 Isot.species 2: A = 49188.90057 B = 4837.59288 C = 4398.20618 I.a = 10.27425 I.b = 104.46911 I.c = 114.90571 incr. from c.a = -0.03127 c.b = 0.27689 c.c = 0.40797 Isot.species 3: A = 40177.33769 B = 4910.97872 C = 4369.68000 I.a = 12.57871 I.b = 102.90800 I.c = 115.65584 incr. from c.a = -0.03460 c.b = 0.27478 c.c = 0.40930 Isot.species 4: A = 39636.32254 B = 4805.92489 C = 4280.02561 I.a = 12.75040 I.b = 105.15749 I.c = 118.07850 incr. from c.a = -0.03483 c.b = 0.27780 c.c = 0.41358 Isot.species 5: A = 49653.10522 B = 4819.77086 C = 4387.13045 I.a = 10.17820 I.b = 104.85540 I.c = 115.19580 incr. from c.a = -0.03112 c.b = 0.27740 c.c = 0.40849 Isot.species 6: A = 48649.56457 B = 4948.77066 C = 4485.40248 I.a = 10.38815 I.b = 102.12213 I.c = 112.67194 incr. from c.a = -0.03144 c.b = 0.27376 c.c = 0.40398 Isot.species 7: A = 40201.78666 B = 4934.30585 C = 4388.43887 I.a = 12.57106 I.b = 102.42150 I.c = 115.16146 incr. from c.a = -0.03459 c.b = 0.27412 c.c = 0.40843 Isot.species 8: A = 39530.41743 B = 4912.78219 C = 4363.31407 I.a = 12.78456 I.b = 102.87023 I.c = 115.82458 incr. from c.a = -0.03489 c.b = 0.27470 c.c = 0.40960 Isot.species 9: A = 49798.61813 B = 4948.52267 C = 4494.79227 I.a = 10.14845 I.b = 102.12725 I.c = 112.43657 incr. from c.a = -0.03107 c.b = 0.27377 c.c = 0.40356 Isot.species 10: A = 41580.40020 B = 4865.47289 C = 4349.47780 I.a = 12.15426 I.b = 103.87048 I.c = 116.19303 incr. from c.a = -0.03404 c.b = 0.27600 c.c = 0.41026 Isot.species 11: A = 49849.95349 B = 4638.75179 C = 4238.01073 I.a = 10.13800 I.b = 108.94720 I.c = 119.24911 incr. from c.a = -0.03106 c.b = 0.28278 c.c = 0.41562 Isot.species 12: A = 34295.81427 B = 4835.11747 C = 4231.41790 I.a = 14.73588 I.b = 104.52259 I.c = 119.43491 incr. from c.a = -0.03744 c.b = 0.27695 c.c = 0.41595 Isot.species 13: A = 40172.88690 B = 4610.36543 C = 4129.92169 I.a = 12.58010 I.b = 109.61799 I.c = 122.37012 incr. from c.a = -0.03460 c.b = 0.28362 c.c = 0.42104 Isot.species 14: A = 34295.65499 B = 4529.05701 C = 3995.05175 I.a = 14.73595 I.b = 111.58592 I.c = 126.50124 incr. from c.a = -0.03744 c.b = 0.28617 c.c = 0.42810 Isot.species 15: A = 47962.95787 B = 4818.43822 C = 4372.37094 I.a = 10.53686 I.b = 104.88440 I.c = 115.58466 incr. from c.a = -0.03166 c.b = 0.27744 c.c = 0.40918 Isot.species 16: A = 49132.82830 B = 4814.06249 C = 4378.29235 I.a = 10.28597 I.b = 104.97974 I.c = 115.42834 incr. from c.a = -0.03129 c.b = 0.27756 c.c = 0.40890 Isot.species 17: A = 48603.37940 B = 4925.47595 C = 4465.85792 I.a = 10.39802 I.b = 102.60511 I.c = 113.16504 incr. from c.a = -0.03145 c.b = 0.27441 c.c = 0.40486 Isot.species 18: A = 48453.47664 B = 4796.44818 C = 4358.26626 I.a = 10.43019 I.b = 105.36526 I.c = 115.95873 incr. from c.a = -0.03151 c.b = 0.27807 c.c = 0.40984 Isot.species 19: A = 48983.47627 B = 4689.37190 C = 4273.72934 I.a = 10.31734 I.b = 107.77115 I.c = 118.25246 incr. from c.a = -0.03133 c.b = 0.28124 c.c = 0.41388 Isot.species 20: A = 49591.49392 B = 4800.47429 C = 4370.65015 I.a = 10.19084 I.b = 105.27689 I.c = 115.63017 incr. from c.a = -0.03114 c.b = 0.27796 c.c = 0.40926 I.obs, I.obs-calc and derivatives: 10.13785 0.00065 ... 7.976 0.911 1.583 2.859 -0.019 3.130 0.011 0.001 0.010 -0.192 0.114 3.189 0.000 0.000 101.66212 0.00085 ... 36.731 64.459 48.714 -0.570 5.187 0.293 0.056 0.033 -0.033 0.747 -0.279 0.000 10.069 0.000 111.96118 0.00210 ... 44.750 65.402 50.325 2.298 5.170 3.434 0.066 0.034 -0.023 0.555 -0.165 0.000 0.000 10.562 10.27293 -0.00132 ... 8.050 0.959 1.662 2.830 -0.003 3.158 0.010 0.000 0.010 -0.196 0.116 3.210 0.000 0.000 104.46939 0.00028 ... 38.855 65.873 49.426 -0.543 5.116 0.268 0.055 0.034 -0.031 0.780 -0.290 0.000 10.207 0.000 114.90477 -0.00095 ... 46.948 66.864 51.116 2.296 5.115 3.437 0.065 0.034 -0.021 0.584 -0.174 0.000 0.000 10.700 12.57902 0.00032 ... 9.157 0.989 1.537 2.953 -0.062 6.069 0.012 0.004 0.021 -0.206 0.117 3.552 0.002 0.000 102.90969 0.00169 ... 36.051 66.283 49.084 -0.602 5.204 0.649 0.055 0.032 -0.066 0.721 -0.266 0.001 10.127 0.000 115.65947 0.00363 ... 45.252 67.304 50.647 2.360 5.144 6.737 0.066 0.036 -0.045 0.515 -0.149 0.000 0.000 10.735 12.74956 -0.00084 ... 9.238 1.060 1.604 2.919 -0.045 6.137 0.011 0.003 0.021 -0.212 0.118 3.576 0.001 0.000 105.15591 -0.00158 ... 37.897 66.955 50.116 -0.569 5.110 0.586 0.053 0.032 -0.062 0.752 -0.279 0.000 10.240 0.000 118.07665 -0.00185 ... 47.180 68.048 51.747 2.359 5.067 6.743 0.065 0.035 -0.042 0.540 -0.160 0.000 0.000 10.847 10.17774 -0.00046 ... 8.069 0.882 1.586 2.861 -0.023 3.128 0.011 0.001 0.010 -0.192 0.116 3.195 0.000 0.000 104.85763 0.00223 ... 37.267 66.276 51.297 -0.593 5.258 0.313 0.057 0.033 -0.034 0.763 -0.289 0.000 10.226 0.000 115.19802 0.00221 ... 45.379 67.190 52.912 2.278 5.237 3.452 0.067 0.035 -0.024 0.571 -0.173 0.000 0.000 10.714 10.39027 0.00212 ... 8.305 0.965 1.582 2.886 -0.031 3.103 0.011 0.002 0.010 -0.199 0.115 3.228 0.000 0.000 102.11781 -0.00432 ... 36.309 65.176 49.129 -0.574 5.169 0.297 0.055 0.033 -0.032 0.744 -0.277 0.000 10.092 0.000 112.67243 0.00049 ... 44.658 66.173 50.739 2.322 5.140 3.410 0.066 0.035 -0.022 0.545 -0.162 0.000 0.000 10.596 12.57270 0.00164 ... 9.155 0.998 1.513 2.952 -0.062 6.072 0.012 0.004 0.021 -0.206 0.115 3.551 0.002 0.000 102.42054 -0.00096 ... 35.756 65.605 49.444 -0.598 5.180 0.642 0.054 0.032 -0.066 0.716 -0.267 0.001 10.103 0.000 115.16280 0.00134 ... 44.956 66.635 50.983 2.362 5.120 6.734 0.066 0.035 -0.044 0.510 -0.151 0.000 0.000 10.712 12.78565 0.00109 ... 9.462 1.039 1.509 2.976 -0.072 6.023 0.012 0.004 0.022 -0.212 0.117 3.581 0.003 0.000 102.86436 -0.00587 ... 35.354 66.298 49.842 -0.601 5.161 0.649 0.053 0.031 -0.065 0.713 -0.265 0.001 10.123 0.000 115.82455 -0.00002 ... 44.861 67.369 51.377 2.384 5.092 6.691 0.065 0.036 -0.043 0.501 -0.148 0.000 0.000 10.743 10.14825 -0.00020 ... 7.980 0.898 1.614 2.861 -0.019 3.128 0.011 0.001 0.010 -0.192 0.115 3.191 0.000 0.000 102.13051 0.00326 ... 37.032 65.104 48.354 -0.573 5.210 0.296 0.056 0.034 -0.033 0.751 -0.278 0.000 10.092 0.000 112.44001 0.00345 ... 45.056 66.035 49.996 2.297 5.194 3.434 0.067 0.035 -0.023 0.559 -0.162 0.000 0.000 10.585 103.86511 -0.00537 ... 39.355 65.315 48.995 -1.008 5.092 0.234 0.112 0.035 -0.030 0.821 -0.305 0.002 10.169 0.000 116.19185 -0.00118 ... 47.756 66.384 50.861 4.507 5.135 3.478 0.130 0.033 -0.021 0.617 -0.184 0.000 0.000 10.760 108.95098 0.00378 ... 39.726 66.965 50.060 -0.549 10.171 0.274 0.054 0.066 -0.031 0.775 -0.287 0.000 10.424 0.000 119.24355 -0.00556 ... 47.739 67.919 51.683 2.316 10.140 3.417 0.064 0.068 -0.021 0.582 -0.173 0.000 0.000 10.901 14.73717 0.00129 ... 9.560 1.149 1.779 5.684 -0.006 6.285 0.020 0.000 0.019 -0.219 0.124 3.844 0.001 0.000 104.52142 -0.00117 ... 38.388 66.396 49.692 -1.066 5.090 0.519 0.109 0.034 -0.061 0.792 -0.294 0.000 10.209 0.000 119.43736 0.00245 ... 47.993 67.576 51.497 4.635 5.087 6.823 0.129 0.034 -0.042 0.573 -0.170 0.000 0.000 10.910 12.57990 -0.00020 ... 9.129 1.034 1.553 2.942 -0.113 6.091 0.012 0.007 0.021 -0.210 0.117 3.552 0.002 0.000 109.62059 0.00260 ... 38.802 68.016 50.725 -0.572 10.154 0.594 0.052 0.063 -0.062 0.748 -0.277 0.001 10.454 0.000 122.36432 -0.00580 ... 47.976 69.083 52.304 2.379 10.045 6.704 0.064 0.069 -0.040 0.538 -0.160 0.000 0.000 11.043 14.73535 -0.00059 ... 9.557 1.153 1.782 5.683 -0.010 6.286 0.020 0.001 0.019 -0.219 0.124 3.844 0.001 0.000 111.59274 0.00682 ... 41.302 68.779 50.977 -1.030 9.989 0.487 0.105 0.066 -0.057 0.818 -0.302 0.000 10.548 0.000 126.49901 -0.00223 ... 50.905 69.963 52.785 4.669 9.983 6.792 0.126 0.067 -0.038 0.599 -0.178 0.000 0.000 11.228 10.53686 -0.00001 ... 8.387 1.017 1.665 2.857 -0.015 3.132 0.010 0.001 0.010 -0.204 0.118 3.251 0.000 0.000 104.87868 -0.00572 ... 38.435 66.544 49.815 -0.546 5.099 0.272 0.054 0.033 -0.031 0.777 -0.289 0.000 10.228 0.000 115.58185 -0.00281 ... 46.867 67.595 51.508 2.319 5.086 3.414 0.065 0.034 -0.021 0.573 -0.170 0.000 0.000 10.732 10.28376 -0.00221 ... 8.053 0.946 1.694 2.832 -0.003 3.156 0.010 0.000 0.010 -0.197 0.118 3.212 0.001 0.000 104.98207 0.00234 ... 39.188 66.559 49.056 -0.546 5.139 0.270 0.055 0.034 -0.032 0.786 -0.289 0.000 10.231 0.000 115.42852 0.00018 ... 47.285 67.538 50.778 2.295 5.139 3.437 0.066 0.034 -0.022 0.588 -0.170 0.000 0.000 10.725 10.39929 0.00127 ... 8.307 0.953 1.611 2.888 -0.031 3.101 0.011 0.002 0.010 -0.199 0.117 3.230 0.000 0.000 102.60288 -0.00224 ... 36.608 65.847 48.770 -0.577 5.192 0.300 0.055 0.033 -0.033 0.749 -0.276 0.000 10.116 0.000 113.16701 0.00196 ... 44.959 66.833 50.408 2.320 5.163 3.411 0.066 0.035 -0.023 0.549 -0.159 0.000 0.000 10.619 10.43110 0.00091 ... 8.401 0.935 1.584 2.888 -0.036 3.101 0.011 0.002 0.010 -0.199 0.117 3.235 0.001 0.000 105.36191 -0.00335 ... 36.831 67.041 51.753 -0.596 5.239 0.318 0.056 0.033 -0.034 0.760 -0.288 0.000 10.250 0.000 115.95922 0.00049 ... 45.277 68.009 53.366 2.301 5.206 3.429 0.067 0.035 -0.023 0.560 -0.170 0.000 0.000 10.749 10.31488 -0.00245 ... 8.146 0.929 1.666 2.832 -0.007 3.157 0.010 0.000 0.010 -0.197 0.118 3.217 0.000 0.000 107.77279 0.00164 ... 39.435 67.752 52.068 -0.565 5.186 0.288 0.056 0.034 -0.033 0.798 -0.301 0.000 10.368 0.000 118.25157 -0.00089 ... 47.625 68.714 53.762 2.276 5.181 3.455 0.066 0.034 -0.023 0.601 -0.183 0.000 0.000 10.855 10.18946 -0.00138 ... 8.075 0.868 1.618 2.863 -0.023 3.126 0.011 0.001 0.010 -0.193 0.118 3.197 0.000 0.000 105.28150 0.00461 ... 37.549 66.878 50.937 -0.595 5.279 0.316 0.057 0.034 -0.035 0.768 -0.288 0.000 10.247 0.000 115.63363 0.00347 ... 45.668 67.780 52.584 2.277 5.258 3.452 0.068 0.035 -0.024 0.575 -0.170 0.000 0.000 10.734 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 6: Chi-squared = 0.0004231406 ALAMDA = 0.10E-08 Constants (value,error,change): R( 2, 1) = 1.33832 +- 0.00109 -0.000001 R( 6, 2) = 1.42709 +- 0.00180 -0.000003 R( 7, 6) = 1.16132 +- 0.00131 0.000002 R( 3, 1) = 1.08841 +- 0.00128 0.000001 R( 4, 1) = 1.08595 +- 0.00416 -0.000003 R( 5, 2) = 1.08648 +- 0.00110 0.000001 A( 3, 1, 2) = 120.40384 +- 0.06095 -0.000056 A( 4, 1, 2) = 119.80577 +- 0.64250 0.000479 A( 5, 2, 1) = 121.76287 +- 0.09396 -0.000047 A( 6, 2, 1) = 122.32963 +- 0.15686 0.000233 A( 7, 6, 2) = 179.52469 +- 0.31974 0.000474 c_a = -0.00974 +- 0.00641 -0.000003 c_b = 0.02713 +- 0.00855 0.000006 c_c = 0.03813 +- 0.00894 0.000005 ------------------------------------------------------------------------------ ITERATION 7 ------------------------------------------------------------------------------ Isot.species 1: A = 49853.89383 B = 4971.20506 C = 4513.96171 I.a = 10.13720 I.b = 101.66127 I.c = 111.95908 incr. from c.a = -0.03106 c.b = 0.27314 c.c = 0.40270 Isot.species 2: A = 49188.89983 B = 4837.59288 C = 4398.20617 I.a = 10.27425 I.b = 104.46911 I.c = 114.90571 incr. from c.a = -0.03127 c.b = 0.27689 c.c = 0.40797 Isot.species 3: A = 40177.33747 B = 4910.97872 C = 4369.68000 I.a = 12.57871 I.b = 102.90800 I.c = 115.65584 incr. from c.a = -0.03460 c.b = 0.27478 c.c = 0.40930 Isot.species 4: A = 39636.32169 B = 4805.92490 C = 4280.02561 I.a = 12.75040 I.b = 105.15749 I.c = 118.07850 incr. from c.a = -0.03483 c.b = 0.27780 c.c = 0.41358 Isot.species 5: A = 49653.10555 B = 4819.77086 C = 4387.13045 I.a = 10.17820 I.b = 104.85540 I.c = 115.19580 incr. from c.a = -0.03112 c.b = 0.27740 c.c = 0.40849 Isot.species 6: A = 48649.56500 B = 4948.77066 C = 4485.40248 I.a = 10.38815 I.b = 102.12213 I.c = 112.67194 incr. from c.a = -0.03144 c.b = 0.27376 c.c = 0.40398 Isot.species 7: A = 40201.78637 B = 4934.30585 C = 4388.43887 I.a = 12.57106 I.b = 102.42150 I.c = 115.16146 incr. from c.a = -0.03459 c.b = 0.27412 c.c = 0.40843 Isot.species 8: A = 39530.41740 B = 4912.78219 C = 4363.31407 I.a = 12.78456 I.b = 102.87023 I.c = 115.82458 incr. from c.a = -0.03489 c.b = 0.27470 c.c = 0.40960 Isot.species 9: A = 49798.61828 B = 4948.52267 C = 4494.79227 I.a = 10.14845 I.b = 102.12725 I.c = 112.43657 incr. from c.a = -0.03107 c.b = 0.27377 c.c = 0.40356 Isot.species 10: A = 41580.40030 B = 4865.47289 C = 4349.47780 I.a = 12.15426 I.b = 103.87048 I.c = 116.19303 incr. from c.a = -0.03404 c.b = 0.27600 c.c = 0.41026 Isot.species 11: A = 49849.95428 B = 4638.75178 C = 4238.01074 I.a = 10.13800 I.b = 108.94720 I.c = 119.24911 incr. from c.a = -0.03106 c.b = 0.28278 c.c = 0.41563 Isot.species 12: A = 34295.81413 B = 4835.11747 C = 4231.41790 I.a = 14.73588 I.b = 104.52259 I.c = 119.43491 incr. from c.a = -0.03744 c.b = 0.27695 c.c = 0.41595 Isot.species 13: A = 40172.88828 B = 4610.36542 C = 4129.92169 I.a = 12.58010 I.b = 109.61799 I.c = 122.37012 incr. from c.a = -0.03460 c.b = 0.28362 c.c = 0.42104 Isot.species 14: A = 34295.65496 B = 4529.05701 C = 3995.05175 I.a = 14.73595 I.b = 111.58592 I.c = 126.50124 incr. from c.a = -0.03744 c.b = 0.28617 c.c = 0.42810 Isot.species 15: A = 47962.95753 B = 4818.43823 C = 4372.37094 I.a = 10.53686 I.b = 104.88440 I.c = 115.58466 incr. from c.a = -0.03166 c.b = 0.27744 c.c = 0.40918 Isot.species 16: A = 49132.82767 B = 4814.06249 C = 4378.29235 I.a = 10.28597 I.b = 104.97974 I.c = 115.42834 incr. from c.a = -0.03129 c.b = 0.27756 c.c = 0.40890 Isot.species 17: A = 48603.37993 B = 4925.47595 C = 4465.85793 I.a = 10.39802 I.b = 102.60511 I.c = 113.16504 incr. from c.a = -0.03145 c.b = 0.27441 c.c = 0.40487 Isot.species 18: A = 48453.47735 B = 4796.44817 C = 4358.26626 I.a = 10.43019 I.b = 105.36526 I.c = 115.95873 incr. from c.a = -0.03151 c.b = 0.27807 c.c = 0.40984 Isot.species 19: A = 48983.47582 B = 4689.37190 C = 4273.72934 I.a = 10.31734 I.b = 107.77115 I.c = 118.25246 incr. from c.a = -0.03133 c.b = 0.28124 c.c = 0.41388 Isot.species 20: A = 49591.49437 B = 4800.47428 C = 4370.65016 I.a = 10.19084 I.b = 105.27689 I.c = 115.63017 incr. from c.a = -0.03114 c.b = 0.27796 c.c = 0.40926 I.obs, I.obs-calc and derivatives: 10.13785 0.00065 ... 7.976 0.911 1.583 2.859 -0.019 3.130 0.011 0.001 0.010 -0.192 0.114 3.189 0.000 0.000 101.66212 0.00085 ... 36.731 64.459 48.714 -0.570 5.187 0.293 0.056 0.033 -0.033 0.747 -0.279 0.000 10.069 0.000 111.96118 0.00210 ... 44.750 65.402 50.325 2.298 5.170 3.434 0.066 0.034 -0.023 0.555 -0.165 0.000 0.000 10.562 10.27293 -0.00132 ... 8.050 0.959 1.662 2.830 -0.003 3.158 0.010 0.000 0.010 -0.196 0.116 3.210 0.000 0.000 104.46939 0.00028 ... 38.855 65.873 49.426 -0.543 5.116 0.268 0.055 0.034 -0.031 0.780 -0.290 0.000 10.207 0.000 114.90477 -0.00095 ... 46.948 66.864 51.116 2.296 5.115 3.437 0.065 0.034 -0.021 0.584 -0.174 0.000 0.000 10.700 12.57902 0.00032 ... 9.157 0.989 1.537 2.953 -0.062 6.069 0.012 0.004 0.021 -0.206 0.117 3.552 0.002 0.000 102.90969 0.00169 ... 36.051 66.283 49.084 -0.602 5.204 0.649 0.055 0.032 -0.066 0.721 -0.266 0.001 10.127 0.000 115.65947 0.00363 ... 45.252 67.304 50.647 2.360 5.144 6.737 0.066 0.036 -0.045 0.515 -0.149 0.000 0.000 10.735 12.74956 -0.00084 ... 9.238 1.060 1.604 2.919 -0.045 6.137 0.011 0.003 0.021 -0.212 0.118 3.576 0.001 0.000 105.15591 -0.00158 ... 37.897 66.955 50.116 -0.569 5.110 0.586 0.053 0.032 -0.062 0.752 -0.279 0.000 10.240 0.000 118.07665 -0.00185 ... 47.180 68.048 51.747 2.359 5.067 6.743 0.065 0.035 -0.042 0.540 -0.160 0.000 0.000 10.847 10.17774 -0.00046 ... 8.069 0.882 1.586 2.861 -0.023 3.128 0.011 0.001 0.010 -0.192 0.116 3.195 0.000 0.000 104.85763 0.00223 ... 37.267 66.276 51.297 -0.593 5.258 0.313 0.057 0.033 -0.034 0.763 -0.289 0.000 10.226 0.000 115.19802 0.00221 ... 45.379 67.190 52.912 2.278 5.237 3.452 0.067 0.035 -0.024 0.571 -0.173 0.000 0.000 10.714 10.39027 0.00212 ... 8.305 0.965 1.582 2.886 -0.031 3.103 0.011 0.002 0.010 -0.199 0.115 3.228 0.000 0.000 102.11781 -0.00432 ... 36.309 65.176 49.129 -0.574 5.169 0.297 0.055 0.033 -0.032 0.744 -0.277 0.000 10.092 0.000 112.67243 0.00049 ... 44.658 66.173 50.739 2.322 5.140 3.410 0.066 0.035 -0.022 0.545 -0.162 0.000 0.000 10.596 12.57270 0.00164 ... 9.155 0.998 1.513 2.952 -0.062 6.072 0.012 0.004 0.021 -0.206 0.115 3.551 0.002 0.000 102.42054 -0.00096 ... 35.756 65.605 49.444 -0.598 5.180 0.642 0.054 0.032 -0.066 0.716 -0.267 0.001 10.103 0.000 115.16280 0.00134 ... 44.956 66.635 50.983 2.362 5.120 6.734 0.066 0.035 -0.044 0.510 -0.151 0.000 0.000 10.712 12.78565 0.00109 ... 9.462 1.039 1.509 2.976 -0.072 6.023 0.012 0.004 0.022 -0.212 0.117 3.581 0.003 0.000 102.86436 -0.00587 ... 35.354 66.298 49.842 -0.601 5.161 0.649 0.053 0.031 -0.065 0.713 -0.265 0.001 10.123 0.000 115.82455 -0.00002 ... 44.861 67.369 51.377 2.384 5.092 6.691 0.065 0.036 -0.043 0.501 -0.148 0.000 0.000 10.743 10.14825 -0.00020 ... 7.980 0.898 1.614 2.861 -0.019 3.128 0.011 0.001 0.010 -0.192 0.115 3.191 0.000 0.000 102.13051 0.00326 ... 37.032 65.104 48.354 -0.573 5.210 0.296 0.056 0.034 -0.033 0.751 -0.278 0.000 10.092 0.000 112.44001 0.00345 ... 45.056 66.035 49.996 2.297 5.194 3.434 0.067 0.035 -0.023 0.559 -0.162 0.000 0.000 10.585 103.86511 -0.00537 ... 39.355 65.315 48.995 -1.008 5.092 0.234 0.112 0.035 -0.030 0.821 -0.305 0.002 10.169 0.000 116.19185 -0.00118 ... 47.756 66.384 50.861 4.507 5.135 3.478 0.130 0.033 -0.021 0.617 -0.184 0.000 0.000 10.760 108.95098 0.00378 ... 39.726 66.965 50.060 -0.549 10.171 0.274 0.054 0.066 -0.031 0.775 -0.287 0.000 10.424 0.000 119.24355 -0.00556 ... 47.739 67.919 51.683 2.316 10.140 3.417 0.064 0.068 -0.021 0.582 -0.173 0.000 0.000 10.901 14.73717 0.00129 ... 9.560 1.149 1.779 5.684 -0.006 6.285 0.020 0.000 0.019 -0.219 0.124 3.844 0.001 0.000 104.52142 -0.00117 ... 38.388 66.396 49.692 -1.066 5.090 0.519 0.109 0.034 -0.061 0.792 -0.294 0.000 10.209 0.000 119.43736 0.00245 ... 47.993 67.576 51.497 4.635 5.087 6.823 0.129 0.034 -0.042 0.573 -0.170 0.000 0.000 10.910 12.57990 -0.00020 ... 9.129 1.034 1.553 2.942 -0.113 6.091 0.012 0.007 0.021 -0.210 0.117 3.552 0.002 0.000 109.62059 0.00260 ... 38.802 68.016 50.725 -0.572 10.154 0.594 0.052 0.063 -0.062 0.748 -0.277 0.001 10.454 0.000 122.36432 -0.00580 ... 47.976 69.083 52.304 2.379 10.045 6.704 0.064 0.069 -0.040 0.538 -0.160 0.000 0.000 11.043 14.73535 -0.00059 ... 9.557 1.153 1.782 5.683 -0.010 6.286 0.020 0.001 0.019 -0.219 0.124 3.844 0.001 0.000 111.59274 0.00682 ... 41.302 68.779 50.977 -1.030 9.989 0.487 0.105 0.066 -0.057 0.818 -0.302 0.000 10.548 0.000 126.49901 -0.00223 ... 50.905 69.963 52.785 4.669 9.983 6.792 0.126 0.067 -0.038 0.599 -0.178 0.000 0.000 11.228 10.53686 -0.00001 ... 8.387 1.017 1.665 2.857 -0.015 3.132 0.010 0.001 0.010 -0.204 0.118 3.251 0.000 0.000 104.87868 -0.00572 ... 38.435 66.544 49.815 -0.546 5.099 0.272 0.054 0.033 -0.031 0.777 -0.289 0.000 10.228 0.000 115.58185 -0.00281 ... 46.867 67.595 51.508 2.319 5.086 3.414 0.065 0.034 -0.021 0.573 -0.170 0.000 0.000 10.732 10.28376 -0.00221 ... 8.053 0.946 1.694 2.832 -0.003 3.156 0.010 0.000 0.010 -0.197 0.118 3.212 0.001 0.000 104.98207 0.00234 ... 39.188 66.559 49.056 -0.546 5.139 0.270 0.055 0.034 -0.032 0.786 -0.289 0.000 10.231 0.000 115.42852 0.00018 ... 47.285 67.538 50.778 2.295 5.139 3.437 0.066 0.034 -0.022 0.588 -0.170 0.000 0.000 10.725 10.39929 0.00127 ... 8.307 0.953 1.611 2.888 -0.031 3.101 0.011 0.002 0.010 -0.199 0.117 3.230 0.000 0.000 102.60288 -0.00224 ... 36.608 65.847 48.770 -0.577 5.192 0.300 0.055 0.033 -0.033 0.749 -0.276 0.000 10.116 0.000 113.16701 0.00196 ... 44.959 66.833 50.408 2.320 5.163 3.411 0.066 0.035 -0.023 0.549 -0.159 0.000 0.000 10.619 10.43110 0.00091 ... 8.401 0.935 1.584 2.888 -0.036 3.101 0.011 0.002 0.010 -0.199 0.117 3.235 0.001 0.000 105.36191 -0.00335 ... 36.831 67.041 51.753 -0.596 5.239 0.318 0.056 0.033 -0.034 0.760 -0.288 0.000 10.250 0.000 115.95922 0.00049 ... 45.277 68.009 53.366 2.301 5.206 3.429 0.067 0.035 -0.023 0.560 -0.170 0.000 0.000 10.749 10.31488 -0.00245 ... 8.146 0.929 1.666 2.832 -0.007 3.157 0.010 0.000 0.010 -0.197 0.118 3.217 0.000 0.000 107.77279 0.00164 ... 39.435 67.752 52.068 -0.565 5.186 0.288 0.056 0.034 -0.033 0.798 -0.301 0.000 10.368 0.000 118.25157 -0.00089 ... 47.625 68.714 53.762 2.276 5.181 3.455 0.066 0.034 -0.023 0.601 -0.183 0.000 0.000 10.855 10.18946 -0.00138 ... 8.075 0.868 1.618 2.863 -0.023 3.126 0.011 0.001 0.010 -0.193 0.118 3.197 0.000 0.000 105.28150 0.00461 ... 37.549 66.878 50.937 -0.595 5.279 0.316 0.057 0.034 -0.035 0.768 -0.288 0.000 10.247 0.000 115.63363 0.00347 ... 45.668 67.780 52.584 2.277 5.258 3.452 0.068 0.035 -0.024 0.575 -0.170 0.000 0.000 10.734 ______________________________________________________________________________ after: 7 iterations, ALAMDA= 0.10E-07 FINAL RESULTS OF LEAST SQUARES FIT: R( 2, 1) = 1.338325 +- 0.001087 r(C=C) R( 6, 2) = 1.427095 +- 0.001797 r(C-C) R( 7, 6) = 1.161319 +- 0.001307 r(CN) R( 3, 1) = 1.088409 +- 0.001279 r(C-Hc) R( 4, 1) = 1.085946 +- 0.004160 r(C-Ht) R( 5, 2) = 1.086481 +- 0.001098 r(C-Hu) A( 3, 1, 2) = 120.403840 +- 0.060958 A(C=C-Hc) A( 4, 1, 2) = 119.805767 +- 0.642521 A(C=C-Ht) A( 5, 2, 1) = 121.762868 +- 0.093967 A(C=C-Hu) A( 6, 2, 1) = 122.329630 +- 0.156929 A(C=C-C) A( 7, 6, 2) = 179.524694 +- 0.319872 A(C-CN) c_a = -0.009740 +- 0.006409 c_b = 0.027127 +- 0.008548 c_c = 0.038127 +- 0.008944 Laurie d_H( 3, 1) = [ 0.000000 ] FIXED and at atom 4 5 Chi-squared = 0.0004231406 Deviation of fit = 0.003101 Ni Axis Iobs Icalc Io-c Bobs Bcalc Bo-c 1 a 10.13785 10.13720 0.00065 49850.6965 49853.8938 -3.1973 1 b 101.66212 101.66127 0.00085 4971.1636 4971.2051 -0.0414 1 c 111.96118 111.95908 0.00210 4513.8772 4513.9617 -0.0845 2 a 10.27293 10.27425 -0.00132 49195.2020 49188.8998 6.3022 2 b 104.46939 104.46911 0.00028 4837.5797 4837.5929 -0.0131 2 c 114.90477 114.90571 -0.00095 4398.2424 4398.2062 0.0362 3 a 12.57902 12.57871 0.00032 40176.3270 40177.3375 -1.0105 3 b 102.90969 102.90800 0.00169 4910.8980 4910.9787 -0.0807 3 c 115.65947 115.65584 0.00363 4369.5430 4369.6800 -0.1370 4 a 12.74956 12.75040 -0.00084 39638.9340 39636.3217 2.6123 4 b 105.15591 105.15749 -0.00158 4805.9973 4805.9249 0.0724 4 c 118.07665 118.07850 -0.00185 4280.0928 4280.0256 0.0672 5 a 10.17774 10.17820 -0.00046 49655.3431 49653.1055 2.2376 5 b 104.85763 104.85540 0.00223 4819.6682 4819.7709 -0.1026 5 c 115.19802 115.19580 0.00221 4387.0461 4387.1305 -0.0843 6 a 10.39027 10.38815 0.00212 48639.6433 48649.5650 -9.9217 6 b 102.11781 102.12213 -0.00432 4948.9799 4948.7707 0.2093 6 c 112.67243 112.67194 0.00049 4485.3830 4485.4025 -0.0195 7 a 12.57270 12.57106 0.00164 40196.5430 40201.7864 -5.2434 7 b 102.42054 102.42150 -0.00096 4934.3520 4934.3059 0.0462 7 c 115.16280 115.16146 0.00134 4388.3878 4388.4389 -0.0510 8 a 12.78565 12.78456 0.00109 39527.0600 39530.4174 -3.3574 8 b 102.86436 102.87023 -0.00587 4913.0625 4912.7822 0.2803 8 c 115.82455 115.82458 -0.00002 4363.3150 4363.3141 0.0009 9 a 10.14825 10.14845 -0.00020 49799.6058 49798.6183 0.9875 9 b 102.13051 102.12725 0.00326 4948.3649 4948.5227 -0.1577 9 c 112.44001 112.43657 0.00345 4494.6545 4494.7923 -0.1377 10 b 103.86511 103.87048 -0.00537 4865.7243 4865.4729 0.2514 10 c 116.19185 116.19303 -0.00118 4349.5221 4349.4778 0.0443 11 b 108.95098 108.94720 0.00378 4638.5909 4638.7518 -0.1609 11 c 119.24355 119.24911 -0.00556 4238.2085 4238.0107 0.1978 12 a 14.73717 14.73588 0.00129 34292.8100 34295.8141 -3.0041 12 b 104.52142 104.52259 -0.00117 4835.1717 4835.1175 0.0542 12 c 119.43736 119.43491 0.00245 4231.3312 4231.4179 -0.0867 13 a 12.57990 12.58010 -0.00020 40173.5300 40172.8883 0.6417 13 b 109.62059 109.61799 0.00260 4610.2562 4610.3654 -0.1092 13 c 122.36432 122.37012 -0.00580 4130.1175 4129.9217 0.1958 14 a 14.73535 14.73595 -0.00059 34297.0390 34295.6550 1.3840 14 b 111.59274 111.58592 0.00682 4528.7803 4529.0570 -0.2767 14 c 126.49901 126.50124 -0.00223 3995.1221 3995.0517 0.0704 15 a 10.53686 10.53686 -0.00001 47962.9830 47962.9575 0.0255 15 b 104.87868 104.88440 -0.00572 4818.7010 4818.4382 0.2628 15 c 115.58185 115.58466 -0.00281 4372.4772 4372.3709 0.1063 16 a 10.28376 10.28597 -0.00221 49143.3840 49132.8277 10.5563 16 b 104.98207 104.97974 0.00234 4813.9554 4814.0625 -0.1071 16 c 115.42852 115.42834 0.00018 4378.2855 4378.2924 -0.0069 17 a 10.39929 10.39802 0.00127 48597.4360 48603.3799 -5.9439 17 b 102.60288 102.60511 -0.00224 4925.5833 4925.4759 0.1074 17 c 113.16701 113.16504 0.00196 4465.7804 4465.8579 -0.0775 18 a 10.43110 10.43019 0.00091 48449.2480 48453.4773 -4.2293 18 b 105.36191 105.36526 -0.00335 4796.6006 4796.4482 0.1524 18 c 115.95922 115.95873 0.00049 4358.2478 4358.2663 -0.0185 19 a 10.31488 10.31734 -0.00245 48995.1330 48983.4758 11.6572 19 b 107.77279 107.77115 0.00164 4689.3004 4689.3719 -0.0715 19 c 118.25157 118.25246 -0.00089 4273.7615 4273.7293 0.0322 20 a 10.18946 10.19084 -0.00138 49598.1920 49591.4944 6.6976 20 b 105.28150 105.27689 0.00461 4800.2641 4800.4743 -0.2102 20 c 115.63363 115.63017 0.00347 4370.5191 4370.6502 -0.1311 Correlation coefficients: 1 2 3 4 5 6 7 8 1: R( 2, 1) 1.000 2: R( 6, 2) 0.147 1.000 3: R( 7, 6) -0.176 -0.589 1.000 4: R( 3, 1) -0.118 -0.076 0.178 1.000 5: R( 4, 1) 0.179 0.166 -0.279 -0.786 1.000 6: R( 5, 2) -0.446 -0.309 0.559 -0.291 0.256 1.000 7: A( 3, 1, 2) 0.266 0.533 -0.292 -0.487 0.429 -0.218 1.000 8: A( 4, 1, 2) -0.244 -0.176 0.304 0.783 -0.995 -0.217 -0.442 1.000 9: A( 5, 2, 1) 0.219 0.470 -0.092 -0.390 0.427 0.104 0.747 -0.431 10: A( 6, 2, 1) -0.643 -0.433 0.674 0.166 -0.247 0.793 -0.521 0.293 11: A( 7, 6, 2) -0.448 -0.344 0.755 0.151 -0.247 0.760 -0.299 0.282 12: c_a -0.480 -0.081 -0.452 -0.113 0.114 -0.140 -0.289 -0.089 13: c_b -0.107 -0.757 0.004 -0.027 -0.032 -0.088 -0.242 0.028 14: c_c -0.205 -0.705 -0.099 -0.051 -0.002 -0.111 -0.284 0.005 9 10 11 12 13 14 9: A( 5, 2, 1) 1.000 10: A( 6, 2, 1) -0.236 1.000 11: A( 7, 6, 2) 0.040 0.923 1.000 12: c_a -0.547 -0.077 -0.435 1.000 13: c_b -0.303 -0.022 -0.105 0.307 1.000 14: c_c -0.398 -0.038 -0.194 0.504 0.977 1.000 ______________________________________________________________________________ Final principal coordinates of parent: ATOM NO. A B C MASS 1 -1.686218 0.379023 0.000000 12.0000000 2 -0.682718 -0.506472 0.000000 12.0000000 3 -1.478138 1.447356 0.000000 1.0078250 4 -2.714418 0.029619 0.000000 1.0078250 5 -0.865078 -1.577539 0.000000 1.0078250 6 0.687399 -0.107249 0.000000 12.0000000 7 1.805008 0.208363 0.000000 14.0030740 Principal coordinates and estimated uncertainties: ATOM NO. A dA B dB C dC 1 -1.68622 0.00065 0.37902 0.00104 0.00000 0.00000 2 -0.68272 0.00088 -0.50647 0.00107 0.00000 0.00000 3 -1.47814 0.00084 1.44736 0.00086 0.00000 0.00000 4 -2.71442 0.00074 0.02962 0.01155 0.00000 0.00000 5 -0.86508 0.00098 -1.57754 0.00074 0.00000 0.00000 6 0.68740 0.00089 -0.10725 0.00261 0.00000 0.00000 7 1.80501 0.00068 0.20836 0.00150 0.00000 0.00000 | | | NOTES: 1/ only the uncertainties for those coordinates which are completely defined by the fitted internals should be trusted 2/ the uncertainties are somewhat limited by the linear approximation coord=(d coord/d parameter)*parameter used for evaluation 3/ only the effect of the internals R, A, and D is propagated ______________________________________________________________________________ Terms in I.fitted = I.rigid + eps Ni (I_a)rig (I_b)rig (I_c)rig eps_a eps_b^** eps_c 1 10.16826 101.38812 111.55638 -0.03106 0.27314 0.40270 2 10.30550 104.19223 114.49774 -0.03126 0.27687 0.40797 3 12.61325 102.63329 115.24654 -0.03454 0.27472 0.40930 4 12.78521 104.87971 117.66493 -0.03481 0.27778 0.41358 5 10.20931 104.57800 114.78731 -0.03112 0.27740 0.40849 6 10.41959 101.84838 112.26796 -0.03144 0.27376 0.40398 7 12.60558 102.14745 114.75303 -0.03452 0.27405 0.40843 8 12.81935 102.59563 115.41497 -0.03479 0.27460 0.40960 9 10.17953 101.85348 112.03301 -0.03107 0.27377 0.40356 10 12.18813 103.59464 115.78278 -0.03387 0.27584 0.41026 11 10.16906 108.66442 118.83349 -0.03106 0.28277 0.41562 12 14.77330 104.24566 119.01896 -0.03742 0.27693 0.41595 13 12.61466 109.33442 121.94908 -0.03456 0.28357 0.42104 14 14.77336 111.29978 126.07314 -0.03741 0.28614 0.42810 15 10.56852 104.60696 115.17548 -0.03166 0.27744 0.40918 16 10.31725 104.70219 115.01944 -0.03127 0.27754 0.40890 17 10.42947 102.33071 112.76018 -0.03145 0.27441 0.40486 18 10.46168 105.08721 115.54889 -0.03149 0.27805 0.40984 19 10.34867 107.48991 117.83858 -0.03133 0.28124 0.41388 20 10.22198 104.99893 115.22091 -0.03114 0.27796 0.40926 ** Only this value is the total EPSILON for the degenerate constant in linear and symmetric tops, the other value does not contain the rm() c and d contributions. ______________________________________________________________________________