____________________________________________________________________________ | | | 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_0 geometry based only on a fit to B and C constants ! 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 Fixed parameters: ----------------- c_a = 0.000000 c_b = 0.000000 c_c = 0.000000 Laurie d_H( 3, 1) = 0.000000 , and at 2 more atom(s): 4 5 ! ! NO OF CONSTANTS IN INPUT: 58 B = 4971.16363 C = 4513.87724 Isotopic species 2: B = 4837.57973 C = 4398.24238 Isotopic species 3: B = 4910.89800 C = 4369.54300 Isotopic species 4: B = 4805.99730 C = 4280.09280 Isotopic species 5: B = 4819.66822 C = 4387.04612 Isotopic species 6: B = 4948.97991 C = 4485.38300 Isotopic species 7: B = 4934.35201 C = 4388.38784 Isotopic species 8: B = 4913.06250 C = 4363.31500 Isotopic species 9: 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: B = 4835.17170 C = 4231.33120 Isotopic species 13: B = 4610.25620 C = 4130.11750 Isotopic species 14: B = 4528.78030 C = 3995.12210 Isotopic species 15: B = 4818.70100 C = 4372.47720 Isotopic species 16: B = 4813.95540 C = 4378.28550 Isotopic species 17: B = 4925.58330 C = 4465.78040 Isotopic species 18: B = 4796.60060 C = 4358.24780 Isotopic species 19: B = 4689.30040 C = 4273.76150 Isotopic species 20: B = 4800.26410 C = 4370.51910 NO OF CONSTANTS TO FIT TO: 40 NO OF EXCLUDED CONSTANTS: 18 ! ! 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 = 49297.62380 B = 4976.74973 C = 4520.40106 I.a = 10.25159 I.b = 101.54801 I.c = 111.79960 Isot.species 2: A = 48635.94175 B = 4843.22032 C = 4404.60494 I.a = 10.39106 I.b = 104.34772 I.c = 114.73878 Isot.species 3: A = 39850.48879 B = 4913.50134 C = 4374.17284 I.a = 12.68188 I.b = 102.85517 I.c = 115.53705 Isot.species 4: A = 39310.26186 B = 4809.10366 C = 4284.90124 I.a = 12.85616 I.b = 105.08798 I.c = 117.94414 Isot.species 5: A = 49096.75168 B = 4825.16771 C = 4393.39073 I.a = 10.29353 I.b = 104.73812 I.c = 115.03166 Isot.species 6: A = 48106.78842 B = 4954.20938 C = 4491.64381 I.a = 10.50536 I.b = 102.01002 I.c = 112.51538 Isot.species 7: A = 39877.10078 B = 4937.13756 C = 4393.21830 I.a = 12.67341 I.b = 102.36276 I.c = 115.03617 Isot.species 8: A = 39209.46495 B = 4915.55251 C = 4367.95711 I.a = 12.88921 I.b = 102.81225 I.c = 115.70146 Isot.species 9: A = 49239.38334 B = 4953.76628 C = 4500.94520 I.a = 10.26372 I.b = 102.01915 I.c = 112.28286 Isot.species 10: A = 41135.07488 B = 4868.03385 C = 4352.90011 I.a = 12.28584 I.b = 103.81584 I.c = 116.10168 Isot.species 11: A = 49293.94965 B = 4643.85276 C = 4244.03357 I.a = 10.25235 I.b = 108.82753 I.c = 119.07988 Isot.species 12: A = 34012.25589 B = 4835.38444 C = 4233.52182 I.a = 14.85873 I.b = 104.51682 I.c = 119.37555 Isot.species 13: A = 39848.29853 B = 4613.24066 C = 4134.58001 I.a = 12.68257 I.b = 109.54967 I.c = 122.23225 Isot.species 14: A = 34012.12402 B = 4529.73969 C = 3997.36944 I.a = 14.85879 I.b = 111.56911 I.c = 126.42790 Isot.species 15: A = 47423.72157 B = 4823.97099 C = 4378.57915 I.a = 10.65667 I.b = 104.76411 I.c = 115.42078 Isot.species 16: A = 48576.97564 B = 4819.38728 C = 4384.40459 I.a = 10.40367 I.b = 104.86375 I.c = 115.26742 Isot.species 17: A = 48057.89597 B = 4930.61098 C = 4471.81480 I.a = 10.51605 I.b = 102.49825 I.c = 113.01430 Isot.species 18: A = 47910.69839 B = 4801.73594 C = 4364.33121 I.a = 10.54835 I.b = 105.24923 I.c = 115.79758 Isot.species 19: A = 48430.47211 B = 4694.84702 C = 4279.94902 I.a = 10.43515 I.b = 107.64547 I.c = 118.08061 Isot.species 20: A = 49032.00537 B = 4805.60334 C = 4376.64997 I.a = 10.30713 I.b = 105.16453 I.c = 115.47165 I.obs, I.obs-calc and derivatives: 101.66212 0.11411 ... 36.546 64.511 48.565 -0.518 5.177 0.353 0.056 0.034 -0.034 0.750 -0.284 111.96118 0.16158 ... 44.630 65.408 50.203 2.367 5.158 3.463 0.066 0.035 -0.022 0.558 -0.169 104.46939 0.12167 ... 38.663 65.924 49.271 -0.491 5.105 0.325 0.056 0.034 -0.032 0.784 -0.295 114.90477 0.16598 ... 46.821 66.869 50.989 2.364 5.103 3.464 0.065 0.034 -0.021 0.587 -0.178 102.90969 0.05453 ... 35.837 66.376 48.960 -0.552 5.193 0.774 0.055 0.032 -0.068 0.724 -0.270 115.65947 0.12242 ... 45.124 67.337 50.544 2.430 5.131 6.795 0.066 0.036 -0.044 0.518 -0.153 105.15591 0.06792 ... 37.672 67.043 49.989 -0.520 5.099 0.705 0.054 0.032 -0.064 0.754 -0.284 118.07665 0.13250 ... 47.043 68.076 51.639 2.427 5.054 6.797 0.064 0.035 -0.040 0.543 -0.165 104.85763 0.11951 ... 37.077 66.329 51.143 -0.540 5.247 0.376 0.057 0.034 -0.035 0.767 -0.295 115.19802 0.16636 ... 45.255 67.196 52.785 2.348 5.224 3.483 0.067 0.035 -0.023 0.574 -0.178 102.11781 0.10779 ... 36.124 65.229 48.981 -0.523 5.159 0.357 0.056 0.033 -0.033 0.747 -0.282 112.67243 0.15705 ... 44.540 66.179 50.618 2.390 5.127 3.439 0.066 0.035 -0.021 0.548 -0.166 102.42054 0.05779 ... 35.540 65.694 49.322 -0.549 5.169 0.767 0.055 0.032 -0.067 0.719 -0.272 115.16280 0.12662 ... 44.826 66.665 50.880 2.431 5.107 6.791 0.066 0.036 -0.043 0.514 -0.156 102.86436 0.05211 ... 35.137 66.387 49.722 -0.552 5.151 0.773 0.054 0.031 -0.067 0.716 -0.270 115.82455 0.12309 ... 44.734 67.399 51.275 2.453 5.078 6.747 0.065 0.036 -0.042 0.505 -0.153 102.13051 0.11136 ... 36.850 65.160 48.203 -0.520 5.200 0.356 0.057 0.034 -0.034 0.755 -0.283 112.44001 0.15715 ... 44.937 66.044 49.873 2.367 5.181 3.464 0.066 0.035 -0.022 0.562 -0.166 103.86511 0.04928 ... 39.205 65.381 48.838 -0.898 5.080 0.289 0.114 0.036 -0.031 0.825 -0.311 116.19185 0.09017 ... 47.660 66.411 50.743 4.643 5.122 3.505 0.129 0.033 -0.021 0.621 -0.188 108.95098 0.12345 ... 39.528 67.020 49.909 -0.499 10.150 0.332 0.055 0.066 -0.032 0.778 -0.293 119.24355 0.16367 ... 47.604 67.926 51.559 2.384 10.116 3.444 0.064 0.068 -0.020 0.585 -0.178 104.52142 0.00460 ... 38.204 66.499 49.565 -0.963 5.078 0.632 0.111 0.034 -0.063 0.795 -0.299 119.43736 0.06180 ... 47.888 67.627 51.398 4.770 5.073 6.877 0.129 0.034 -0.040 0.577 -0.175 109.62059 0.07092 ... 38.571 68.107 50.601 -0.524 10.134 0.712 0.053 0.063 -0.063 0.750 -0.282 122.36432 0.13207 ... 47.832 69.114 52.199 2.446 10.019 6.756 0.064 0.070 -0.039 0.542 -0.164 111.59274 0.02364 ... 41.104 68.884 50.847 -0.931 9.966 0.595 0.107 0.067 -0.059 0.822 -0.307 126.49901 0.07112 ... 50.785 70.015 52.684 4.801 9.956 6.841 0.125 0.067 -0.037 0.603 -0.183 104.87868 0.11458 ... 38.242 66.596 49.662 -0.495 5.089 0.329 0.055 0.034 -0.032 0.781 -0.294 115.58185 0.16107 ... 46.742 67.599 51.383 2.387 5.074 3.441 0.064 0.034 -0.020 0.576 -0.175 104.98207 0.11832 ... 38.998 66.614 48.899 -0.493 5.129 0.328 0.056 0.034 -0.032 0.789 -0.294 115.42852 0.16110 ... 47.160 67.545 50.651 2.364 5.127 3.465 0.065 0.034 -0.021 0.592 -0.175 102.60288 0.10462 ... 36.425 65.904 48.620 -0.525 5.182 0.360 0.056 0.033 -0.034 0.752 -0.281 113.16701 0.15271 ... 44.843 66.842 50.287 2.390 5.151 3.440 0.066 0.035 -0.022 0.552 -0.163 105.36191 0.11268 ... 36.642 67.095 51.600 -0.544 5.228 0.380 0.057 0.033 -0.035 0.764 -0.293 115.95922 0.16163 ... 45.155 68.015 53.239 2.371 5.193 3.460 0.067 0.035 -0.023 0.564 -0.175 107.77279 0.12733 ... 39.238 67.804 51.908 -0.512 5.176 0.347 0.057 0.034 -0.033 0.802 -0.307 118.25157 0.17096 ... 47.494 68.718 53.630 2.345 5.169 3.485 0.066 0.034 -0.022 0.604 -0.187 105.28150 0.11697 ... 37.362 66.934 50.781 -0.542 5.269 0.379 0.058 0.034 -0.035 0.771 -0.293 115.63363 0.16198 ... 45.545 67.788 52.456 2.348 5.245 3.484 0.068 0.035 -0.023 0.578 -0.175 ------------------------------------------------------------------------------ ITERATION 1 ------------------------------------------------------------------------------ Isot.species 1: A = 49102.75820 B = 4971.30621 C = 4514.26852 I.a = 10.29227 I.b = 101.65920 I.c = 111.95147 Isot.species 2: A = 48443.43757 B = 4837.55876 C = 4398.34072 I.a = 10.43235 I.b = 104.46984 I.c = 114.90220 Isot.species 3: A = 39655.27771 B = 4910.80533 C = 4369.67613 I.a = 12.74431 I.b = 102.91164 I.c = 115.65594 Isot.species 4: A = 39119.88751 B = 4805.85874 C = 4280.05599 I.a = 12.91872 I.b = 105.15894 I.c = 118.07766 Isot.species 5: A = 48901.20879 B = 4819.86600 C = 4387.42662 I.a = 10.33469 I.b = 104.85333 I.c = 115.18803 Isot.species 6: A = 47918.13894 B = 4948.71128 C = 4485.47688 I.a = 10.54672 I.b = 102.12336 I.c = 112.67007 Isot.species 7: A = 39681.83540 B = 4934.35443 C = 4388.63652 I.a = 12.73578 I.b = 102.42049 I.c = 115.15627 Isot.species 8: A = 39018.37163 B = 4912.67023 C = 4363.30177 I.a = 12.95233 I.b = 102.87257 I.c = 115.82490 Isot.species 9: A = 49044.12191 B = 4948.39826 C = 4494.87905 I.a = 10.30458 I.b = 102.12982 I.c = 112.43440 Isot.species 10: A = 41012.72811 B = 4865.48757 C = 4349.49171 I.a = 12.32249 I.b = 103.87017 I.c = 116.19266 Isot.species 11: A = 49099.21619 B = 4638.63324 C = 4238.22797 I.a = 10.29302 I.b = 108.94998 I.c = 119.24300 Isot.species 12: A = 33885.20322 B = 4835.10906 C = 4231.33605 I.a = 14.91445 I.b = 104.52277 I.c = 119.43722 Isot.species 13: A = 39654.15524 B = 4610.20427 C = 4130.04408 I.a = 12.74467 I.b = 109.62183 I.c = 122.36649 Isot.species 14: A = 33885.09271 B = 4528.85658 C = 3994.92184 I.a = 14.91449 I.b = 111.59086 I.c = 126.50536 Isot.species 15: A = 47237.43949 B = 4818.26550 C = 4372.28782 I.a = 10.69870 I.b = 104.88816 I.c = 115.58686 Isot.species 16: A = 48384.08644 B = 4813.80189 C = 4378.20774 I.a = 10.44515 I.b = 104.98542 I.c = 115.43057 Isot.species 17: A = 47868.87004 B = 4925.18902 C = 4465.71522 I.a = 10.55757 I.b = 102.61109 I.c = 113.16866 Isot.species 18: A = 47721.42347 B = 4796.38079 C = 4358.33375 I.a = 10.59019 I.b = 105.36674 I.c = 115.95693 Isot.species 19: A = 48237.27108 B = 4689.34164 C = 4273.86209 I.a = 10.47694 I.b = 107.77185 I.c = 118.24879 Isot.species 20: A = 48836.04075 B = 4800.36881 C = 4370.74384 I.a = 10.34848 I.b = 105.27920 I.c = 115.62769 I.obs, I.obs-calc and derivatives: 101.66212 0.00292 ... 36.580 64.539 48.577 -0.572 5.178 0.291 0.056 0.034 -0.033 0.752 -0.286 111.96118 0.00970 ... 44.673 65.438 50.231 2.299 5.159 3.430 0.066 0.035 -0.023 0.559 -0.171 104.46939 -0.00045 ... 38.701 65.955 49.283 -0.544 5.107 0.265 0.055 0.034 -0.031 0.786 -0.297 114.90477 0.00257 ... 46.869 66.902 51.019 2.297 5.104 3.434 0.065 0.034 -0.021 0.588 -0.179 102.90969 -0.00194 ... 35.900 66.365 48.950 -0.603 5.195 0.644 0.055 0.032 -0.066 0.726 -0.273 115.65947 0.00352 ... 45.182 67.340 50.560 2.361 5.133 6.730 0.066 0.036 -0.045 0.518 -0.154 105.15591 -0.00303 ... 37.742 67.036 49.979 -0.570 5.101 0.581 0.053 0.033 -0.062 0.757 -0.286 118.07665 -0.00102 ... 47.106 68.083 51.656 2.360 5.056 6.736 0.065 0.035 -0.042 0.544 -0.166 104.85763 0.00430 ... 37.110 66.358 51.157 -0.594 5.249 0.311 0.057 0.034 -0.034 0.769 -0.297 115.19802 0.00999 ... 45.298 67.228 52.815 2.278 5.226 3.449 0.067 0.035 -0.024 0.575 -0.179 102.11781 -0.00554 ... 36.156 65.258 48.994 -0.575 5.160 0.295 0.055 0.033 -0.032 0.749 -0.284 112.67243 0.00236 ... 44.583 66.211 50.648 2.323 5.129 3.407 0.066 0.035 -0.022 0.548 -0.167 102.42054 0.00005 ... 35.603 65.684 49.312 -0.600 5.171 0.638 0.054 0.032 -0.066 0.722 -0.274 115.16280 0.00653 ... 44.884 66.669 50.895 2.363 5.109 6.727 0.066 0.036 -0.044 0.514 -0.157 102.86436 -0.00821 ... 35.199 66.379 49.713 -0.602 5.153 0.645 0.053 0.032 -0.065 0.719 -0.272 115.82455 -0.00035 ... 44.792 67.405 51.292 2.385 5.080 6.684 0.065 0.036 -0.043 0.505 -0.154 102.13051 0.00069 ... 36.883 65.187 48.215 -0.575 5.201 0.293 0.056 0.034 -0.033 0.757 -0.285 112.44001 0.00562 ... 44.981 66.074 49.902 2.298 5.183 3.430 0.067 0.035 -0.023 0.563 -0.167 103.86511 -0.00505 ... 39.204 65.399 48.845 -1.010 5.082 0.232 0.112 0.036 -0.030 0.826 -0.313 116.19185 -0.00081 ... 47.681 66.425 50.761 4.509 5.125 3.474 0.130 0.034 -0.021 0.621 -0.190 108.95098 0.00099 ... 39.563 67.050 49.922 -0.550 10.153 0.272 0.054 0.067 -0.031 0.780 -0.295 119.24355 0.00055 ... 47.650 67.959 51.588 2.318 10.119 3.414 0.064 0.068 -0.021 0.586 -0.179 104.52142 -0.00135 ... 38.236 66.479 49.548 -1.069 5.081 0.514 0.109 0.034 -0.061 0.797 -0.301 119.43736 0.00014 ... 47.924 67.615 51.403 4.637 5.076 6.817 0.129 0.034 -0.042 0.577 -0.176 109.62059 -0.00123 ... 38.637 68.100 50.592 -0.573 10.138 0.590 0.052 0.064 -0.062 0.753 -0.284 122.36432 -0.00218 ... 47.892 69.121 52.215 2.380 10.024 6.698 0.064 0.070 -0.041 0.542 -0.165 111.59274 0.00188 ... 41.138 68.867 50.832 -1.032 9.971 0.483 0.105 0.067 -0.057 0.823 -0.309 126.49901 -0.00634 ... 50.824 70.006 52.690 4.672 9.962 6.787 0.126 0.068 -0.038 0.603 -0.184 104.87868 -0.00948 ... 38.279 66.628 49.675 -0.547 5.090 0.269 0.054 0.034 -0.031 0.783 -0.296 115.58185 -0.00501 ... 46.790 67.634 51.413 2.320 5.075 3.411 0.065 0.034 -0.021 0.577 -0.176 104.98207 -0.00335 ... 39.036 66.644 48.911 -0.547 5.130 0.268 0.055 0.034 -0.032 0.791 -0.296 115.42852 -0.00205 ... 47.208 67.578 50.682 2.296 5.128 3.434 0.066 0.035 -0.022 0.593 -0.176 102.60288 -0.00821 ... 36.457 65.933 48.633 -0.579 5.183 0.297 0.055 0.034 -0.033 0.754 -0.283 113.16701 -0.00165 ... 44.887 66.873 50.317 2.321 5.152 3.408 0.066 0.035 -0.023 0.553 -0.164 105.36191 -0.00483 ... 36.673 67.126 51.615 -0.598 5.230 0.315 0.056 0.033 -0.034 0.766 -0.295 115.95922 0.00229 ... 45.198 68.048 53.271 2.302 5.194 3.426 0.067 0.035 -0.023 0.564 -0.176 107.77279 0.00095 ... 39.275 67.836 51.921 -0.566 5.177 0.285 0.056 0.034 -0.033 0.804 -0.309 118.25157 0.00278 ... 47.542 68.753 53.661 2.277 5.170 3.452 0.066 0.035 -0.023 0.605 -0.189 105.28150 0.00230 ... 37.394 66.963 50.794 -0.597 5.270 0.313 0.057 0.034 -0.034 0.773 -0.295 115.63363 0.00595 ... 45.589 67.819 52.487 2.278 5.247 3.449 0.068 0.035 -0.024 0.579 -0.176 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 1: Chi-squared = 0.0007903723 ALAMDA = 0.10E-03 Constants (value,error,change): R( 2, 1) = 1.34229 +- 0.00044 0.002287 R( 6, 2) = 1.43311 +- 0.00033 0.001110 R( 7, 6) = 1.16102 +- 0.00040 0.002018 R( 3, 1) = 1.08832 +- 0.00194 0.001321 R( 4, 1) = 1.08829 +- 0.00289 -0.000707 R( 5, 2) = 1.08507 +- 0.00110 0.000067 A( 3, 1, 2) = 120.62747 +- 0.06297 -1.172530 A( 4, 1, 2) = 119.31644 +- 0.43531 -0.083560 A( 5, 2, 1) = 122.09676 +- 0.08829 1.696758 A( 6, 2, 1) = 122.21804 +- 0.03198 0.018035 A( 7, 6, 2) = 180.09350 +- 0.06773 0.093498 ------------------------------------------------------------------------------ ITERATION 2 ------------------------------------------------------------------------------ Isot.species 1: A = 49082.18397 B = 4971.39595 C = 4514.16855 I.a = 10.29659 I.b = 101.65736 I.c = 111.95395 Isot.species 2: A = 48421.07464 B = 4837.68604 C = 4398.26150 I.a = 10.43717 I.b = 104.46710 I.c = 114.90427 Isot.species 3: A = 39645.04012 B = 4910.92936 C = 4369.64999 I.a = 12.74760 I.b = 102.90904 I.c = 115.65663 Isot.species 4: A = 39108.50345 B = 4805.97521 C = 4280.01206 I.a = 12.92248 I.b = 105.15639 I.c = 118.07888 Isot.species 5: A = 48880.43719 B = 4819.88428 C = 4387.27450 I.a = 10.33909 I.b = 104.85293 I.c = 115.19202 Isot.species 6: A = 47898.25416 B = 4948.79841 C = 4485.37416 I.a = 10.55109 I.b = 102.12156 I.c = 112.67265 Isot.species 7: A = 39671.88629 B = 4934.43186 C = 4388.57605 I.a = 12.73897 I.b = 102.41889 I.c = 115.15786 Isot.species 8: A = 39008.55606 B = 4912.74533 C = 4363.23824 I.a = 12.95559 I.b = 102.87100 I.c = 115.82659 Isot.species 9: A = 49023.03830 B = 4948.53385 C = 4494.81375 I.a = 10.30901 I.b = 102.12702 I.c = 112.43603 Isot.species 10: A = 41011.41976 B = 4865.55756 C = 4349.53293 I.a = 12.32289 I.b = 103.86867 I.c = 116.19156 Isot.species 11: A = 49079.29101 B = 4638.72939 C = 4238.15971 I.a = 10.29719 I.b = 108.94772 I.c = 119.24492 Isot.species 12: A = 33887.21419 B = 4835.16561 C = 4231.41071 I.a = 14.91356 I.b = 104.52155 I.c = 119.43511 Isot.species 13: A = 39645.73551 B = 4610.28204 C = 4130.01514 I.a = 12.74737 I.b = 109.61998 I.c = 122.36735 Isot.species 14: A = 33887.16964 B = 4528.92900 C = 3995.00706 I.a = 14.91358 I.b = 111.58908 I.c = 126.50266 Isot.species 15: A = 47215.79394 B = 4818.39021 C = 4372.20499 I.a = 10.70360 I.b = 104.88545 I.c = 115.58905 Isot.species 16: A = 48361.21442 B = 4813.97416 C = 4378.16288 I.a = 10.45009 I.b = 104.98166 I.c = 115.43175 Isot.species 17: A = 47848.52936 B = 4925.32250 C = 4465.64786 I.a = 10.56206 I.b = 102.60831 I.c = 113.17037 Isot.species 18: A = 47701.35245 B = 4796.39646 C = 4358.17921 I.a = 10.59465 I.b = 105.36640 I.c = 115.96104 Isot.species 19: A = 48214.71195 B = 4689.39902 C = 4273.73258 I.a = 10.48184 I.b = 107.77053 I.c = 118.25237 Isot.species 20: A = 48814.73377 B = 4800.42932 C = 4370.62327 I.a = 10.35300 I.b = 105.27788 I.c = 115.63088 I.obs, I.obs-calc and derivatives: 101.66212 0.00475 ... 36.556 64.537 48.583 -0.572 5.173 0.291 0.055 0.034 -0.033 0.752 -0.287 111.96118 0.00723 ... 44.661 65.434 50.241 2.296 5.156 3.430 0.066 0.035 -0.023 0.559 -0.171 104.46939 0.00230 ... 38.677 65.952 49.289 -0.544 5.101 0.266 0.055 0.034 -0.031 0.786 -0.298 114.90477 0.00050 ... 46.856 66.897 51.028 2.294 5.101 3.433 0.065 0.034 -0.021 0.588 -0.180 102.90969 0.00066 ... 35.876 66.362 48.957 -0.603 5.190 0.644 0.054 0.033 -0.066 0.726 -0.273 115.65947 0.00283 ... 45.169 67.334 50.570 2.359 5.129 6.729 0.066 0.036 -0.045 0.519 -0.155 105.15591 -0.00048 ... 37.717 67.034 49.985 -0.570 5.096 0.582 0.053 0.033 -0.062 0.757 -0.287 118.07665 -0.00223 ... 47.093 68.078 51.666 2.358 5.053 6.736 0.065 0.035 -0.042 0.544 -0.166 104.85763 0.00470 ... 37.086 66.356 51.163 -0.594 5.243 0.311 0.056 0.034 -0.034 0.769 -0.297 115.19802 0.00600 ... 45.285 67.224 52.825 2.276 5.222 3.448 0.067 0.035 -0.024 0.575 -0.180 102.11781 -0.00375 ... 36.133 65.256 49.000 -0.575 5.155 0.295 0.055 0.034 -0.032 0.749 -0.285 112.67243 -0.00022 ... 44.571 66.206 50.657 2.320 5.125 3.406 0.066 0.035 -0.022 0.548 -0.168 102.42054 0.00166 ... 35.580 65.682 49.319 -0.600 5.166 0.638 0.054 0.033 -0.066 0.722 -0.275 115.16280 0.00494 ... 44.871 66.664 50.905 2.361 5.106 6.726 0.066 0.036 -0.044 0.514 -0.158 102.86436 -0.00664 ... 35.176 66.377 49.720 -0.602 5.148 0.645 0.053 0.032 -0.065 0.719 -0.273 115.82455 -0.00204 ... 44.779 67.400 51.302 2.383 5.077 6.683 0.065 0.036 -0.043 0.505 -0.155 102.13051 0.00349 ... 36.859 65.185 48.221 -0.575 5.196 0.293 0.056 0.034 -0.033 0.757 -0.285 112.44001 0.00398 ... 44.968 66.068 49.913 2.295 5.179 3.430 0.067 0.035 -0.023 0.563 -0.168 103.86511 -0.00356 ... 39.180 65.398 48.851 -1.010 5.076 0.232 0.112 0.036 -0.030 0.826 -0.313 116.19185 0.00029 ... 47.667 66.422 50.771 4.504 5.121 3.474 0.130 0.034 -0.021 0.622 -0.190 108.95098 0.00325 ... 39.534 67.050 49.929 -0.550 10.143 0.272 0.054 0.067 -0.031 0.780 -0.295 119.24355 -0.00137 ... 47.633 67.955 51.598 2.315 10.112 3.413 0.064 0.069 -0.021 0.586 -0.179 104.52142 -0.00013 ... 38.211 66.478 49.555 -1.069 5.076 0.515 0.109 0.035 -0.061 0.797 -0.302 119.43736 0.00224 ... 47.910 67.611 51.413 4.631 5.073 6.816 0.129 0.035 -0.042 0.577 -0.177 109.62059 0.00061 ... 38.609 68.100 50.599 -0.573 10.128 0.591 0.052 0.064 -0.062 0.753 -0.285 122.36432 -0.00303 ... 47.875 69.117 52.225 2.378 10.017 6.697 0.064 0.071 -0.041 0.542 -0.166 111.59274 0.00366 ... 41.108 68.868 50.840 -1.033 9.961 0.484 0.105 0.068 -0.057 0.823 -0.310 126.49901 -0.00364 ... 50.806 70.003 52.700 4.667 9.955 6.785 0.125 0.068 -0.038 0.603 -0.184 104.87868 -0.00676 ... 38.255 66.626 49.681 -0.547 5.085 0.269 0.054 0.034 -0.031 0.783 -0.297 115.58185 -0.00720 ... 46.777 67.629 51.423 2.318 5.072 3.410 0.065 0.035 -0.021 0.577 -0.177 104.98207 0.00041 ... 39.012 66.641 48.917 -0.547 5.125 0.268 0.055 0.035 -0.031 0.791 -0.297 115.42852 -0.00323 ... 47.195 67.572 50.691 2.294 5.124 3.433 0.065 0.035 -0.022 0.593 -0.177 102.60288 -0.00543 ... 36.434 65.930 48.640 -0.579 5.178 0.298 0.055 0.034 -0.033 0.754 -0.284 113.16701 -0.00336 ... 44.874 66.868 50.327 2.319 5.148 3.407 0.066 0.036 -0.023 0.553 -0.165 105.36191 -0.00448 ... 36.649 67.125 51.622 -0.598 5.225 0.316 0.056 0.034 -0.034 0.766 -0.296 115.95922 -0.00182 ... 45.186 68.044 53.281 2.299 5.191 3.425 0.067 0.036 -0.023 0.565 -0.177 107.77279 0.00227 ... 39.251 67.834 51.927 -0.566 5.172 0.285 0.056 0.035 -0.033 0.804 -0.310 118.25157 -0.00080 ... 47.529 68.749 53.671 2.274 5.167 3.452 0.066 0.035 -0.023 0.605 -0.189 105.28150 0.00362 ... 37.370 66.961 50.801 -0.597 5.265 0.314 0.057 0.034 -0.034 0.773 -0.296 115.63363 0.00276 ... 45.576 67.814 52.498 2.275 5.243 3.448 0.068 0.036 -0.024 0.579 -0.177 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 2: Chi-squared = 0.0005349215 ALAMDA = 0.10E-04 Constants (value,error,change): R( 2, 1) = 1.34256 +- 0.00075 0.000271 R( 6, 2) = 1.43233 +- 0.00070 -0.000784 R( 7, 6) = 1.16229 +- 0.00074 0.001273 R( 3, 1) = 1.08619 +- 0.00214 -0.002127 R( 4, 1) = 1.08960 +- 0.00596 0.001309 R( 5, 2) = 1.08467 +- 0.00125 -0.000400 A( 3, 1, 2) = 120.66100 +- 0.06663 0.033525 A( 4, 1, 2) = 119.11732 +- 0.89752 -0.199118 A( 5, 2, 1) = 122.12007 +- 0.10046 0.023313 A( 6, 2, 1) = 122.19586 +- 0.07482 -0.022174 A( 7, 6, 2) = 180.12309 +- 0.14419 0.029595 ------------------------------------------------------------------------------ ITERATION 3 ------------------------------------------------------------------------------ Isot.species 1: A = 49080.51453 B = 4971.42002 C = 4514.17427 I.a = 10.29694 I.b = 101.65687 I.c = 111.95381 Isot.species 2: A = 48419.81995 B = 4837.70088 C = 4398.26342 I.a = 10.43744 I.b = 104.46678 I.c = 114.90422 Isot.species 3: A = 39643.53871 B = 4910.98888 C = 4369.67887 I.a = 12.74808 I.b = 102.90779 I.c = 115.65587 Isot.species 4: A = 39108.57467 B = 4805.96953 C = 4280.00840 I.a = 12.92246 I.b = 105.15652 I.c = 118.07898 Isot.species 5: A = 48876.60962 B = 4819.84477 C = 4387.21092 I.a = 10.33989 I.b = 104.85379 I.c = 115.19369 Isot.species 6: A = 47900.72542 B = 4948.85400 C = 4485.44149 I.a = 10.55055 I.b = 102.12041 I.c = 112.67096 Isot.species 7: A = 39671.68970 B = 4934.43324 C = 4388.57474 I.a = 12.73903 I.b = 102.41886 I.c = 115.15789 Isot.species 8: A = 39010.83352 B = 4912.77862 C = 4363.29299 I.a = 12.95484 I.b = 102.87030 I.c = 115.82514 Isot.species 9: A = 49018.97375 B = 4948.61352 C = 4494.84531 I.a = 10.30987 I.b = 102.12537 I.c = 112.43524 Isot.species 10: A = 41011.76417 B = 4865.58026 C = 4349.55494 I.a = 12.32278 I.b = 103.86819 I.c = 116.19097 Isot.species 11: A = 49077.22328 B = 4638.75931 C = 4238.16926 I.a = 10.29763 I.b = 108.94702 I.c = 119.24465 Isot.species 12: A = 33888.11200 B = 4835.16772 C = 4231.42632 I.a = 14.91317 I.b = 104.52151 I.c = 119.43467 Isot.species 13: A = 39644.59018 B = 4610.29829 C = 4130.01575 I.a = 12.74774 I.b = 109.61959 I.c = 122.36733 Isot.species 14: A = 33888.02773 B = 4528.93731 C = 3995.02545 I.a = 14.91320 I.b = 111.58887 I.c = 126.50208 Isot.species 15: A = 47218.66975 B = 4818.43314 C = 4372.26499 I.a = 10.70295 I.b = 104.88451 I.c = 115.58746 Isot.species 16: A = 48357.57708 B = 4814.04310 C = 4378.19009 I.a = 10.45088 I.b = 104.98016 I.c = 115.43103 Isot.species 17: A = 47848.83964 B = 4925.43498 C = 4465.74302 I.a = 10.56199 I.b = 102.60597 I.c = 113.16796 Isot.species 18: A = 47701.71174 B = 4796.38773 C = 4358.17500 I.a = 10.59457 I.b = 105.36659 I.c = 115.96116 Isot.species 19: A = 48211.29851 B = 4689.35415 C = 4273.66849 I.a = 10.48258 I.b = 107.77156 I.c = 118.25414 Isot.species 20: A = 48808.36288 B = 4800.44121 C = 4370.58204 I.a = 10.35435 I.b = 105.27762 I.c = 115.63197 I.obs, I.obs-calc and derivatives: 101.66212 0.00524 ... 36.584 64.562 48.557 -0.572 5.176 0.292 0.055 0.034 -0.033 0.751 -0.290 111.96118 0.00737 ... 44.681 65.447 50.239 2.296 5.157 3.430 0.066 0.035 -0.023 0.558 -0.173 104.46939 0.00262 ... 38.706 65.979 49.262 -0.544 5.104 0.267 0.055 0.034 -0.031 0.785 -0.301 114.90477 0.00055 ... 46.878 66.912 51.025 2.294 5.102 3.434 0.065 0.034 -0.021 0.587 -0.182 102.90969 0.00190 ... 35.904 66.385 48.934 -0.603 5.192 0.646 0.054 0.033 -0.066 0.726 -0.277 115.65947 0.00360 ... 45.190 67.345 50.571 2.358 5.131 6.730 0.066 0.036 -0.045 0.518 -0.157 105.15591 -0.00061 ... 37.746 67.059 49.960 -0.570 5.099 0.584 0.053 0.033 -0.062 0.756 -0.290 118.07665 -0.00233 ... 47.114 68.091 51.664 2.357 5.054 6.737 0.065 0.035 -0.042 0.543 -0.169 104.85763 0.00384 ... 37.113 66.383 51.138 -0.594 5.246 0.312 0.056 0.034 -0.034 0.768 -0.301 115.19802 0.00433 ... 45.306 67.238 52.823 2.275 5.224 3.449 0.067 0.035 -0.024 0.574 -0.182 102.11781 -0.00260 ... 36.161 65.281 48.975 -0.576 5.158 0.296 0.055 0.034 -0.032 0.748 -0.288 112.67243 0.00147 ... 44.591 66.218 50.655 2.319 5.127 3.407 0.066 0.035 -0.022 0.548 -0.170 102.42054 0.00169 ... 35.607 65.705 49.295 -0.600 5.169 0.640 0.054 0.032 -0.066 0.721 -0.278 115.16280 0.00490 ... 44.891 66.675 50.905 2.360 5.107 6.727 0.066 0.036 -0.044 0.514 -0.160 102.86436 -0.00594 ... 35.204 66.400 49.696 -0.602 5.150 0.647 0.053 0.032 -0.065 0.718 -0.276 115.82455 -0.00058 ... 44.799 67.410 51.301 2.382 5.078 6.684 0.065 0.036 -0.043 0.504 -0.157 102.13051 0.00513 ... 36.888 65.209 48.196 -0.575 5.198 0.294 0.056 0.034 -0.033 0.756 -0.288 112.44001 0.00477 ... 44.989 66.081 49.911 2.295 5.180 3.430 0.067 0.035 -0.023 0.562 -0.170 103.86511 -0.00307 ... 39.208 65.428 48.822 -1.010 5.079 0.233 0.112 0.036 -0.030 0.826 -0.316 116.19185 0.00088 ... 47.687 66.438 50.766 4.503 5.123 3.474 0.130 0.034 -0.021 0.621 -0.192 108.95098 0.00396 ... 39.566 67.075 49.902 -0.551 10.148 0.273 0.054 0.067 -0.031 0.780 -0.299 119.24355 -0.00110 ... 47.657 67.969 51.595 2.314 10.115 3.414 0.064 0.069 -0.021 0.585 -0.182 104.52142 -0.00009 ... 38.239 66.506 49.527 -1.069 5.078 0.517 0.109 0.034 -0.061 0.797 -0.305 119.43736 0.00268 ... 47.930 67.626 51.410 4.631 5.074 6.817 0.129 0.035 -0.042 0.576 -0.179 109.62059 0.00100 ... 38.641 68.124 50.574 -0.573 10.133 0.593 0.052 0.064 -0.062 0.752 -0.288 122.36432 -0.00301 ... 47.899 69.129 52.223 2.377 10.020 6.698 0.064 0.070 -0.040 0.541 -0.168 111.59274 0.00387 ... 41.140 68.896 50.810 -1.033 9.966 0.486 0.105 0.067 -0.057 0.823 -0.313 126.49901 -0.00306 ... 50.829 70.018 52.696 4.665 9.958 6.786 0.125 0.068 -0.038 0.602 -0.187 104.87868 -0.00583 ... 38.285 66.652 49.653 -0.548 5.088 0.270 0.054 0.034 -0.031 0.782 -0.300 115.58185 -0.00561 ... 46.798 67.643 51.419 2.317 5.074 3.411 0.065 0.035 -0.021 0.576 -0.179 104.98207 0.00191 ... 39.041 66.667 48.890 -0.547 5.127 0.269 0.055 0.035 -0.032 0.791 -0.300 115.42852 -0.00252 ... 47.217 67.586 50.689 2.293 5.126 3.434 0.065 0.035 -0.022 0.592 -0.179 102.60288 -0.00309 ... 36.462 65.953 48.614 -0.579 5.181 0.299 0.055 0.034 -0.033 0.753 -0.287 113.16701 -0.00095 ... 44.895 66.879 50.326 2.318 5.150 3.408 0.066 0.035 -0.023 0.552 -0.167 105.36191 -0.00468 ... 36.677 67.150 51.596 -0.598 5.227 0.317 0.056 0.034 -0.034 0.765 -0.299 115.95922 -0.00194 ... 45.206 68.057 53.279 2.299 5.192 3.426 0.067 0.035 -0.023 0.564 -0.179 107.77279 0.00124 ... 39.279 67.862 51.900 -0.566 5.174 0.286 0.056 0.034 -0.033 0.803 -0.313 118.25157 -0.00257 ... 47.550 68.765 53.668 2.274 5.168 3.452 0.066 0.035 -0.023 0.604 -0.192 105.28150 0.00388 ... 37.398 66.987 50.776 -0.597 5.267 0.315 0.057 0.034 -0.035 0.773 -0.299 115.63363 0.00167 ... 45.597 67.828 52.497 2.275 5.245 3.449 0.068 0.036 -0.024 0.578 -0.179 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 3: Chi-squared = 0.0004715501 ALAMDA = 0.10E-05 Constants (value,error,change): R( 2, 1) = 1.34229 +- 0.00118 -0.000272 R( 6, 2) = 1.43017 +- 0.00123 -0.002152 R( 7, 6) = 1.16442 +- 0.00128 0.002134 R( 3, 1) = 1.08615 +- 0.00252 -0.000044 R( 4, 1) = 1.08892 +- 0.00848 -0.000686 R( 5, 2) = 1.08559 +- 0.00167 0.000923 A( 3, 1, 2) = 120.61085 +- 0.07900 -0.050146 A( 4, 1, 2) = 119.25366 +- 1.27201 0.136343 A( 5, 2, 1) = 122.04119 +- 0.11960 -0.078882 A( 6, 2, 1) = 122.35001 +- 0.17275 0.154145 A( 7, 6, 2) = 180.37417 +- 0.31978 0.251080 ------------------------------------------------------------------------------ ITERATION 4 ------------------------------------------------------------------------------ Isot.species 1: A = 49078.68665 B = 4971.49384 C = 4514.21968 I.a = 10.29732 I.b = 101.65536 I.c = 111.95268 Isot.species 2: A = 48419.70977 B = 4837.77168 C = 4398.32103 I.a = 10.43746 I.b = 104.46525 I.c = 114.90271 Isot.species 3: A = 39640.04365 B = 4911.06549 C = 4369.69705 I.a = 12.74920 I.b = 102.90618 I.c = 115.65539 Isot.species 4: A = 39108.91369 B = 4806.03166 C = 4280.06174 I.a = 12.92235 I.b = 105.15516 I.c = 118.07750 Isot.species 5: A = 48870.55676 B = 4819.90597 C = 4387.21285 I.a = 10.34118 I.b = 104.85246 I.c = 115.19364 Isot.species 6: A = 47906.62576 B = 4948.93189 C = 4485.55722 I.a = 10.54925 I.b = 102.11880 I.c = 112.66806 Isot.species 7: A = 39670.76341 B = 4934.49854 C = 4388.61506 I.a = 12.73933 I.b = 102.41750 I.c = 115.15683 Isot.species 8: A = 39014.61124 B = 4912.84962 C = 4363.39625 I.a = 12.95358 I.b = 102.86881 I.c = 115.82240 Isot.species 9: A = 49012.46946 B = 4948.69433 C = 4494.85727 I.a = 10.31123 I.b = 102.12371 I.c = 112.43494 Isot.species 10: A = 41010.87292 B = 4865.65686 C = 4349.60613 I.a = 12.32305 I.b = 103.86655 I.c = 116.18960 Isot.species 11: A = 49073.77444 B = 4638.84146 C = 4238.21212 I.a = 10.29835 I.b = 108.94509 I.c = 119.24344 Isot.species 12: A = 33887.70035 B = 4835.23654 C = 4231.47261 I.a = 14.91335 I.b = 104.52002 I.c = 119.43336 Isot.species 13: A = 39640.17687 B = 4610.39120 C = 4130.04240 I.a = 12.74916 I.b = 109.61738 I.c = 122.36654 Isot.species 14: A = 33887.37705 B = 4529.00394 C = 3995.06825 I.a = 14.91349 I.b = 111.58723 I.c = 126.50072 Isot.species 15: A = 47226.23509 B = 4818.50669 C = 4372.39041 I.a = 10.70123 I.b = 104.88291 I.c = 115.58415 Isot.species 16: A = 48352.82687 B = 4814.11898 C = 4378.21390 I.a = 10.45190 I.b = 104.97850 I.c = 115.43041 Isot.species 17: A = 47850.50281 B = 4925.52094 C = 4465.82817 I.a = 10.56162 I.b = 102.60417 I.c = 113.16580 Isot.species 18: A = 47703.48926 B = 4796.45204 C = 4358.24293 I.a = 10.59417 I.b = 105.36518 I.c = 115.95935 Isot.species 19: A = 48206.97212 B = 4689.41485 C = 4273.68492 I.a = 10.48353 I.b = 107.77016 I.c = 118.25369 Isot.species 20: A = 48797.34368 B = 4800.51015 C = 4370.55081 I.a = 10.35669 I.b = 105.27610 I.c = 115.63280 I.obs, I.obs-calc and derivatives: 101.66212 0.00675 ... 36.624 64.634 48.482 -0.572 5.186 0.292 0.056 0.033 -0.033 0.750 -0.295 111.96118 0.00849 ... 44.710 65.495 50.212 2.296 5.164 3.430 0.066 0.035 -0.023 0.556 -0.178 104.46939 0.00415 ... 38.747 66.055 49.183 -0.544 5.114 0.266 0.055 0.034 -0.031 0.784 -0.307 114.90477 0.00205 ... 46.908 66.964 50.996 2.294 5.109 3.434 0.065 0.034 -0.021 0.585 -0.187 102.90969 0.00351 ... 35.946 66.453 48.863 -0.603 5.202 0.646 0.054 0.032 -0.067 0.724 -0.282 115.65947 0.00408 ... 45.219 67.388 50.549 2.359 5.137 6.729 0.066 0.036 -0.045 0.516 -0.161 105.15591 0.00075 ... 37.788 67.132 49.885 -0.570 5.108 0.583 0.053 0.032 -0.063 0.755 -0.296 118.07665 -0.00086 ... 47.143 68.138 51.638 2.357 5.061 6.736 0.065 0.035 -0.042 0.541 -0.174 104.85763 0.00517 ... 37.153 66.456 51.061 -0.594 5.256 0.312 0.057 0.033 -0.034 0.767 -0.307 115.19802 0.00438 ... 45.336 67.288 52.794 2.275 5.230 3.449 0.067 0.035 -0.024 0.573 -0.187 102.11781 -0.00099 ... 36.202 65.352 48.900 -0.575 5.167 0.296 0.055 0.033 -0.032 0.747 -0.294 112.67243 0.00438 ... 44.619 66.265 50.629 2.319 5.133 3.407 0.066 0.035 -0.022 0.546 -0.175 102.42054 0.00304 ... 35.648 65.774 49.224 -0.600 5.178 0.640 0.054 0.032 -0.066 0.720 -0.284 115.16280 0.00596 ... 44.919 66.718 50.881 2.360 5.114 6.727 0.066 0.035 -0.044 0.512 -0.164 102.86436 -0.00446 ... 35.245 66.467 49.625 -0.602 5.159 0.647 0.053 0.031 -0.065 0.717 -0.282 115.82455 0.00216 ... 44.826 67.452 51.278 2.382 5.085 6.684 0.065 0.036 -0.044 0.503 -0.162 102.13051 0.00680 ... 36.930 65.281 48.120 -0.574 5.208 0.294 0.056 0.034 -0.033 0.755 -0.294 112.44001 0.00507 ... 45.020 66.129 49.886 2.295 5.187 3.430 0.067 0.035 -0.023 0.561 -0.175 103.86511 -0.00144 ... 39.249 65.508 48.738 -1.010 5.090 0.233 0.112 0.035 -0.030 0.824 -0.322 116.19185 0.00224 ... 47.716 66.493 50.734 4.503 5.129 3.474 0.130 0.033 -0.021 0.619 -0.197 108.95098 0.00588 ... 39.617 67.146 49.821 -0.550 10.167 0.273 0.054 0.066 -0.031 0.779 -0.305 119.24355 0.00010 ... 47.695 68.019 51.564 2.314 10.127 3.414 0.064 0.068 -0.021 0.584 -0.186 104.52142 0.00140 ... 38.280 66.583 49.447 -1.069 5.089 0.517 0.109 0.034 -0.061 0.795 -0.311 119.43736 0.00399 ... 47.957 67.676 51.382 4.631 5.080 6.816 0.129 0.034 -0.042 0.574 -0.184 109.62059 0.00321 ... 38.692 68.192 50.496 -0.573 10.151 0.591 0.052 0.063 -0.062 0.751 -0.294 122.36432 -0.00222 ... 47.936 69.174 52.197 2.377 10.033 6.698 0.064 0.070 -0.041 0.540 -0.173 111.59274 0.00551 ... 41.193 68.972 50.725 -1.032 9.986 0.485 0.105 0.066 -0.057 0.822 -0.319 126.49901 -0.00170 ... 50.865 70.070 52.665 4.665 9.971 6.787 0.125 0.067 -0.038 0.600 -0.192 104.87868 -0.00423 ... 38.327 66.727 49.575 -0.547 5.097 0.270 0.054 0.033 -0.031 0.781 -0.306 115.58185 -0.00229 ... 46.827 67.693 51.391 2.317 5.080 3.411 0.065 0.034 -0.021 0.575 -0.184 104.98207 0.00357 ... 39.085 66.743 48.811 -0.546 5.137 0.269 0.055 0.034 -0.032 0.789 -0.306 115.42852 -0.00189 ... 47.249 67.638 50.661 2.293 5.132 3.433 0.065 0.034 -0.022 0.590 -0.183 102.60288 -0.00130 ... 36.505 66.025 48.539 -0.578 5.190 0.298 0.055 0.033 -0.033 0.752 -0.293 113.16701 0.00121 ... 44.925 66.925 50.301 2.318 5.157 3.407 0.066 0.035 -0.023 0.550 -0.172 105.36191 -0.00326 ... 36.717 67.223 51.519 -0.598 5.237 0.317 0.056 0.033 -0.034 0.764 -0.305 115.95922 -0.00013 ... 45.234 68.106 53.251 2.299 5.199 3.426 0.067 0.035 -0.023 0.562 -0.184 107.77279 0.00263 ... 39.320 67.940 51.819 -0.566 5.185 0.286 0.056 0.034 -0.033 0.802 -0.319 118.25157 -0.00212 ... 47.581 68.818 53.637 2.274 5.175 3.452 0.066 0.034 -0.023 0.603 -0.197 105.28150 0.00540 ... 37.439 67.060 50.699 -0.597 5.277 0.315 0.057 0.034 -0.035 0.771 -0.305 115.63363 0.00084 ... 45.628 67.878 52.470 2.275 5.251 3.449 0.068 0.035 -0.024 0.577 -0.184 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 4: Chi-squared = 0.0005793358 ALAMDA = 0.10E-04 Constants (value,error,change): R( 2, 1) = 1.34229 +- 0.00173 0.000000 R( 6, 2) = 1.43017 +- 0.00183 0.000000 R( 7, 6) = 1.16442 +- 0.00197 0.000000 R( 3, 1) = 1.08615 +- 0.00292 0.000000 R( 4, 1) = 1.08892 +- 0.01004 0.000000 R( 5, 2) = 1.08559 +- 0.00224 0.000000 A( 3, 1, 2) = 120.61085 +- 0.10139 0.000000 A( 4, 1, 2) = 119.25366 +- 1.52175 0.000000 A( 5, 2, 1) = 122.04119 +- 0.14355 0.000000 A( 6, 2, 1) = 122.35001 +- 0.29075 0.000000 A( 7, 6, 2) = 180.37417 +- 0.52847 0.000000 ------------------------------------------------------------------------------ ITERATION 5 ------------------------------------------------------------------------------ Isot.species 1: A = 49077.08850 B = 4971.56591 C = 4514.26557 I.a = 10.29766 I.b = 101.65389 I.c = 111.95155 Isot.species 2: A = 48418.70806 B = 4837.84017 C = 4398.36937 I.a = 10.43768 I.b = 104.46377 I.c = 114.90145 Isot.species 3: A = 39638.04297 B = 4911.14098 C = 4369.73250 I.a = 12.74985 I.b = 102.90460 I.c = 115.65445 Isot.species 4: A = 39108.43380 B = 4806.09546 C = 4280.10659 I.a = 12.92251 I.b = 105.15376 I.c = 118.07627 Isot.species 5: A = 48867.24554 B = 4819.96755 C = 4387.23719 I.a = 10.34188 I.b = 104.85112 I.c = 115.19300 Isot.species 6: A = 47908.31878 B = 4949.00800 C = 4485.63458 I.a = 10.54888 I.b = 102.11723 I.c = 112.66611 Isot.species 7: A = 39669.84813 B = 4934.56572 C = 4388.65699 I.a = 12.73963 I.b = 102.41611 I.c = 115.15573 Isot.species 8: A = 39015.69102 B = 4912.92146 C = 4363.46642 I.a = 12.95322 I.b = 102.86731 I.c = 115.82053 Isot.species 9: A = 49008.90503 B = 4948.77293 C = 4494.89214 I.a = 10.31198 I.b = 102.12209 I.c = 112.43407 Isot.species 10: A = 41010.01274 B = 4865.72861 C = 4349.65379 I.a = 12.32331 I.b = 103.86502 I.c = 116.18833 Isot.species 11: A = 49071.57206 B = 4638.91396 C = 4238.25620 I.a = 10.29881 I.b = 108.94339 I.c = 119.24220 Isot.species 12: A = 33887.20749 B = 4835.30391 C = 4231.51653 I.a = 14.91356 I.b = 104.51856 I.c = 119.43212 Isot.species 13: A = 39638.06788 B = 4610.46552 C = 4130.07915 I.a = 12.74984 I.b = 109.61561 I.c = 122.36545 Isot.species 14: A = 33886.77150 B = 4529.06877 C = 3995.11028 I.a = 14.91376 I.b = 111.58563 I.c = 126.49939 Isot.species 15: A = 47228.50528 B = 4818.57847 C = 4372.46897 I.a = 10.70072 I.b = 104.88135 I.c = 115.58207 Isot.species 16: A = 48349.87472 B = 4814.19316 C = 4378.25105 I.a = 10.45254 I.b = 104.97689 I.c = 115.42943 Isot.species 17: A = 47850.41033 B = 4925.60406 C = 4465.89570 I.a = 10.56164 I.b = 102.60244 I.c = 113.16409 Isot.species 18: A = 47703.50878 B = 4796.51724 C = 4358.29693 I.a = 10.59417 I.b = 105.36374 I.c = 115.95791 Isot.species 19: A = 48204.26079 B = 4689.47413 C = 4273.71283 I.a = 10.48411 I.b = 107.76880 I.c = 118.25292 Isot.species 20: A = 48791.94746 B = 4800.57826 C = 4370.56398 I.a = 10.35784 I.b = 105.27461 I.c = 115.63245 I.obs, I.obs-calc and derivatives: 101.66212 0.00823 ... 36.641 64.662 48.452 -0.572 5.189 0.292 0.056 0.033 -0.033 0.750 -0.298 111.96118 0.00963 ... 44.723 65.514 50.201 2.296 5.166 3.430 0.066 0.034 -0.023 0.556 -0.180 104.46939 0.00562 ... 38.765 66.085 49.151 -0.544 5.117 0.267 0.055 0.033 -0.031 0.783 -0.310 114.90477 0.00332 ... 46.920 66.983 50.984 2.294 5.111 3.433 0.065 0.034 -0.021 0.585 -0.189 102.90969 0.00509 ... 35.964 66.480 48.834 -0.603 5.205 0.646 0.054 0.032 -0.067 0.724 -0.285 115.65947 0.00502 ... 45.232 67.404 50.540 2.359 5.140 6.729 0.066 0.036 -0.045 0.515 -0.163 105.15591 0.00215 ... 37.805 67.160 49.855 -0.570 5.111 0.583 0.053 0.032 -0.063 0.754 -0.298 118.07665 0.00038 ... 47.155 68.156 51.628 2.357 5.063 6.736 0.065 0.035 -0.042 0.541 -0.175 104.85763 0.00651 ... 37.170 66.485 51.030 -0.594 5.259 0.312 0.057 0.033 -0.034 0.766 -0.309 115.19802 0.00502 ... 45.348 67.307 52.783 2.275 5.232 3.449 0.067 0.035 -0.024 0.572 -0.189 102.11781 0.00058 ... 36.219 65.380 48.870 -0.575 5.171 0.296 0.055 0.033 -0.032 0.747 -0.296 112.67243 0.00632 ... 44.631 66.283 50.618 2.319 5.135 3.407 0.066 0.035 -0.022 0.545 -0.177 102.42054 0.00444 ... 35.664 65.800 49.195 -0.600 5.181 0.640 0.054 0.032 -0.066 0.719 -0.286 115.16280 0.00706 ... 44.931 66.735 50.872 2.360 5.116 6.727 0.066 0.035 -0.044 0.511 -0.166 102.86436 -0.00295 ... 35.262 66.494 49.597 -0.602 5.162 0.647 0.053 0.031 -0.065 0.716 -0.285 115.82455 0.00402 ... 44.837 67.468 51.269 2.382 5.087 6.684 0.065 0.036 -0.044 0.502 -0.164 102.13051 0.00842 ... 36.947 65.309 48.090 -0.574 5.212 0.294 0.056 0.033 -0.033 0.754 -0.297 112.44001 0.00594 ... 45.033 66.147 49.876 2.295 5.189 3.430 0.067 0.035 -0.023 0.560 -0.176 103.86511 0.00009 ... 39.266 65.539 48.704 -1.010 5.094 0.233 0.112 0.035 -0.030 0.824 -0.325 116.19185 0.00352 ... 47.728 66.515 50.721 4.503 5.131 3.474 0.130 0.033 -0.021 0.618 -0.199 108.95098 0.00759 ... 39.638 67.174 49.788 -0.550 10.173 0.273 0.054 0.065 -0.031 0.778 -0.307 119.24355 0.00134 ... 47.711 68.038 51.552 2.314 10.131 3.414 0.064 0.068 -0.021 0.583 -0.188 104.52142 0.00286 ... 38.297 66.613 49.415 -1.069 5.092 0.517 0.109 0.034 -0.061 0.795 -0.313 119.43736 0.00523 ... 47.969 67.695 51.370 4.631 5.082 6.816 0.129 0.034 -0.042 0.574 -0.185 109.62059 0.00498 ... 38.712 68.219 50.465 -0.573 10.157 0.591 0.052 0.062 -0.062 0.751 -0.297 122.36432 -0.00114 ... 47.951 69.191 52.186 2.377 10.037 6.698 0.064 0.069 -0.041 0.539 -0.175 111.59274 0.00711 ... 41.214 69.002 50.691 -1.031 9.992 0.484 0.105 0.066 -0.058 0.821 -0.322 126.49901 -0.00037 ... 50.880 70.090 52.652 4.665 9.975 6.787 0.125 0.067 -0.038 0.600 -0.194 104.87868 -0.00267 ... 38.344 66.757 49.543 -0.547 5.101 0.270 0.054 0.033 -0.031 0.780 -0.308 115.58185 -0.00022 ... 46.839 67.712 51.379 2.317 5.082 3.411 0.065 0.034 -0.021 0.574 -0.186 104.98207 0.00518 ... 39.103 66.773 48.780 -0.546 5.141 0.269 0.055 0.034 -0.032 0.789 -0.308 115.42852 -0.00091 ... 47.262 67.657 50.650 2.293 5.134 3.433 0.065 0.034 -0.022 0.589 -0.185 102.60288 0.00043 ... 36.522 66.052 48.509 -0.578 5.194 0.298 0.055 0.033 -0.033 0.751 -0.295 113.16701 0.00292 ... 44.937 66.943 50.291 2.318 5.159 3.407 0.066 0.035 -0.023 0.550 -0.173 105.36191 -0.00183 ... 36.734 67.251 51.488 -0.598 5.240 0.317 0.056 0.033 -0.034 0.763 -0.308 115.95922 0.00131 ... 45.246 68.124 53.240 2.299 5.201 3.426 0.067 0.035 -0.023 0.562 -0.186 107.77279 0.00399 ... 39.338 67.970 51.787 -0.566 5.188 0.286 0.056 0.033 -0.033 0.801 -0.321 118.25157 -0.00135 ... 47.594 68.839 53.625 2.274 5.177 3.452 0.066 0.034 -0.023 0.602 -0.199 105.28150 0.00689 ... 37.456 67.089 50.668 -0.597 5.281 0.315 0.057 0.033 -0.035 0.771 -0.308 115.63363 0.00119 ... 45.641 67.897 52.459 2.275 5.253 3.449 0.068 0.035 -0.024 0.576 -0.185 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 5: Chi-squared = 0.0008666816 ALAMDA = 0.10E-03 Constants (value,error,change): R( 2, 1) = 1.34229 +- 0.00160 0.000000 R( 6, 2) = 1.43017 +- 0.00167 0.000000 R( 7, 6) = 1.16442 +- 0.00173 0.000000 R( 3, 1) = 1.08615 +- 0.00340 0.000000 R( 4, 1) = 1.08892 +- 0.01135 0.000000 R( 5, 2) = 1.08559 +- 0.00226 0.000000 A( 3, 1, 2) = 120.61085 +- 0.10693 0.000000 A( 4, 1, 2) = 119.25366 +- 1.71024 0.000000 A( 5, 2, 1) = 122.04119 +- 0.16175 0.000000 A( 6, 2, 1) = 122.35001 +- 0.23388 0.000000 A( 7, 6, 2) = 180.37417 +- 0.42995 0.000000 ------------------------------------------------------------------------------ ITERATION 6 ------------------------------------------------------------------------------ Isot.species 1: A = 49077.31872 B = 4971.55549 C = 4514.25894 I.a = 10.29761 I.b = 101.65410 I.c = 111.95171 Isot.species 2: A = 48418.92462 B = 4837.82944 C = 4398.36229 I.a = 10.43763 I.b = 104.46400 I.c = 114.90163 Isot.species 3: A = 39638.08281 B = 4911.13332 C = 4369.72693 I.a = 12.74983 I.b = 102.90476 I.c = 115.65460 Isot.species 4: A = 39108.60500 B = 4806.08391 C = 4280.09948 I.a = 12.92245 I.b = 105.15401 I.c = 118.07646 Isot.species 5: A = 48867.26885 B = 4819.95365 C = 4387.22586 I.a = 10.34187 I.b = 104.85143 I.c = 115.19330 Isot.species 6: A = 47909.03121 B = 4948.99961 C = 4485.63394 I.a = 10.54872 I.b = 102.11741 I.c = 112.66613 Isot.species 7: A = 39670.03073 B = 4934.55438 C = 4388.65026 I.a = 12.73957 I.b = 102.41634 I.c = 115.15591 Isot.species 8: A = 39016.16809 B = 4912.91222 C = 4363.46510 I.a = 12.95307 I.b = 102.86750 I.c = 115.82057 Isot.species 9: A = 49008.87609 B = 4948.76594 C = 4494.88613 I.a = 10.31199 I.b = 102.12223 I.c = 112.43422 Isot.species 10: A = 41010.27555 B = 4865.71798 C = 4349.64825 I.a = 12.32323 I.b = 103.86525 I.c = 116.18848 Isot.species 11: A = 49071.82308 B = 4638.90455 C = 4238.25022 I.a = 10.29876 I.b = 108.94361 I.c = 119.24237 Isot.species 12: A = 33887.41144 B = 4835.29243 C = 4231.51092 I.a = 14.91347 I.b = 104.51881 I.c = 119.43228 Isot.species 13: A = 39638.29044 B = 4610.45515 C = 4130.07324 I.a = 12.74977 I.b = 109.61586 I.c = 122.36563 Isot.species 14: A = 33886.97944 B = 4529.05856 C = 3995.10523 I.a = 14.91366 I.b = 111.58589 I.c = 126.49955 Isot.species 15: A = 47229.20246 B = 4818.56953 C = 4372.46759 I.a = 10.70056 I.b = 104.88154 I.c = 115.58211 Isot.species 16: A = 48349.83403 B = 4814.18573 C = 4378.24457 I.a = 10.45255 I.b = 104.97705 I.c = 115.42960 Isot.species 17: A = 47850.88720 B = 4925.59921 C = 4465.89586 I.a = 10.56154 I.b = 102.60254 I.c = 113.16408 Isot.species 18: A = 47704.01813 B = 4796.50531 C = 4358.29133 I.a = 10.59406 I.b = 105.36401 I.c = 115.95806 Isot.species 19: A = 48204.27067 B = 4689.46018 C = 4273.70133 I.a = 10.48411 I.b = 107.76912 I.c = 118.25324 Isot.species 20: A = 48791.69651 B = 4800.56755 C = 4370.55308 I.a = 10.35789 I.b = 105.27485 I.c = 115.63274 I.obs, I.obs-calc and derivatives: 101.66212 0.00801 ... 36.644 64.665 48.449 -0.572 5.189 0.292 0.056 0.033 -0.033 0.750 -0.298 111.96118 0.00947 ... 44.724 65.516 50.200 2.296 5.166 3.430 0.066 0.034 -0.023 0.556 -0.180 104.46939 0.00539 ... 38.768 66.088 49.148 -0.544 5.117 0.267 0.055 0.033 -0.031 0.783 -0.310 114.90477 0.00313 ... 46.922 66.986 50.983 2.294 5.110 3.434 0.065 0.034 -0.021 0.585 -0.189 102.90969 0.00493 ... 35.967 66.483 48.831 -0.603 5.204 0.646 0.054 0.032 -0.067 0.724 -0.285 115.65947 0.00487 ... 45.234 67.406 50.540 2.359 5.139 6.729 0.066 0.036 -0.045 0.515 -0.163 105.15591 0.00189 ... 37.808 67.164 49.852 -0.570 5.111 0.584 0.053 0.032 -0.063 0.754 -0.299 118.07665 0.00018 ... 47.157 68.158 51.627 2.357 5.063 6.736 0.065 0.035 -0.042 0.540 -0.176 104.85763 0.00621 ... 37.172 66.488 51.026 -0.594 5.259 0.312 0.057 0.033 -0.034 0.766 -0.309 115.19802 0.00472 ... 45.350 67.310 52.782 2.275 5.232 3.449 0.067 0.035 -0.024 0.572 -0.189 102.11781 0.00041 ... 36.221 65.383 48.866 -0.575 5.170 0.296 0.055 0.033 -0.032 0.746 -0.297 112.67243 0.00630 ... 44.632 66.285 50.617 2.319 5.135 3.407 0.066 0.035 -0.022 0.545 -0.177 102.42054 0.00420 ... 35.667 65.804 49.192 -0.600 5.181 0.640 0.054 0.032 -0.066 0.719 -0.286 115.16280 0.00689 ... 44.933 66.737 50.871 2.360 5.116 6.727 0.066 0.035 -0.044 0.511 -0.167 102.86436 -0.00315 ... 35.264 66.497 49.594 -0.602 5.162 0.647 0.053 0.031 -0.065 0.716 -0.285 115.82455 0.00398 ... 44.838 67.469 51.268 2.382 5.087 6.684 0.065 0.036 -0.044 0.502 -0.164 102.13051 0.00828 ... 36.950 65.313 48.087 -0.574 5.212 0.294 0.056 0.033 -0.033 0.754 -0.297 112.44001 0.00579 ... 45.035 66.149 49.875 2.295 5.189 3.430 0.067 0.035 -0.023 0.560 -0.177 103.86511 -0.00013 ... 39.269 65.543 48.701 -1.010 5.094 0.233 0.112 0.035 -0.030 0.823 -0.325 116.19185 0.00337 ... 47.730 66.517 50.721 4.503 5.131 3.474 0.130 0.033 -0.021 0.618 -0.199 108.95098 0.00737 ... 39.640 67.178 49.785 -0.550 10.173 0.273 0.054 0.065 -0.031 0.778 -0.307 119.24355 0.00117 ... 47.713 68.040 51.551 2.314 10.131 3.414 0.064 0.068 -0.021 0.583 -0.189 104.52142 0.00261 ... 38.300 66.617 49.412 -1.069 5.092 0.517 0.109 0.034 -0.061 0.794 -0.314 119.43736 0.00507 ... 47.971 67.697 51.370 4.631 5.082 6.816 0.129 0.034 -0.042 0.574 -0.186 109.62059 0.00473 ... 38.715 68.222 50.462 -0.573 10.156 0.591 0.052 0.062 -0.062 0.751 -0.297 122.36432 -0.00131 ... 47.953 69.193 52.185 2.377 10.037 6.698 0.064 0.069 -0.041 0.539 -0.175 111.59274 0.00686 ... 41.216 69.006 50.687 -1.031 9.992 0.485 0.105 0.066 -0.058 0.821 -0.322 126.49901 -0.00053 ... 50.882 70.092 52.651 4.665 9.974 6.787 0.125 0.067 -0.038 0.599 -0.194 104.87868 -0.00286 ... 38.347 66.760 49.540 -0.547 5.101 0.270 0.054 0.033 -0.031 0.780 -0.308 115.58185 -0.00025 ... 46.841 67.714 51.378 2.317 5.082 3.411 0.065 0.034 -0.021 0.574 -0.186 104.98207 0.00502 ... 39.106 66.776 48.776 -0.546 5.141 0.269 0.055 0.034 -0.032 0.788 -0.309 115.42852 -0.00108 ... 47.264 67.660 50.650 2.293 5.134 3.433 0.065 0.034 -0.022 0.589 -0.186 102.60288 0.00033 ... 36.525 66.056 48.505 -0.578 5.194 0.298 0.055 0.033 -0.033 0.751 -0.295 113.16701 0.00293 ... 44.939 66.945 50.291 2.318 5.159 3.407 0.066 0.035 -0.023 0.550 -0.174 105.36191 -0.00209 ... 36.736 67.255 51.485 -0.598 5.240 0.317 0.056 0.033 -0.034 0.763 -0.308 115.95922 0.00116 ... 45.248 68.126 53.239 2.298 5.201 3.426 0.067 0.035 -0.023 0.561 -0.186 107.77279 0.00367 ... 39.340 67.974 51.784 -0.566 5.188 0.286 0.056 0.033 -0.033 0.801 -0.322 118.25157 -0.00166 ... 47.596 68.841 53.624 2.273 5.177 3.452 0.066 0.034 -0.023 0.602 -0.199 105.28150 0.00665 ... 37.459 67.093 50.664 -0.597 5.281 0.315 0.057 0.033 -0.035 0.771 -0.308 115.63363 0.00090 ... 45.643 67.899 52.458 2.275 5.253 3.449 0.068 0.035 -0.024 0.576 -0.186 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 6: Chi-squared = 0.0008193060 ALAMDA = 0.10E-02 Constants (value,error,change): R( 2, 1) = 1.34229 +- 0.00093 0.000000 R( 6, 2) = 1.43017 +- 0.00087 0.000000 R( 7, 6) = 1.16442 +- 0.00091 0.000000 R( 3, 1) = 1.08615 +- 0.00265 0.000000 R( 4, 1) = 1.08892 +- 0.00741 0.000000 R( 5, 2) = 1.08559 +- 0.00155 0.000000 A( 3, 1, 2) = 120.61085 +- 0.08253 0.000000 A( 4, 1, 2) = 119.25366 +- 1.11066 0.000000 A( 5, 2, 1) = 122.04119 +- 0.12417 0.000000 A( 6, 2, 1) = 122.35001 +- 0.09253 0.000000 A( 7, 6, 2) = 180.37417 +- 0.17678 0.000000 ------------------------------------------------------------------------------ ITERATION 7 ------------------------------------------------------------------------------ Isot.species 1: A = 49077.86375 B = 4971.53191 C = 4514.24411 I.a = 10.29749 I.b = 101.65458 I.c = 111.95208 Isot.species 2: A = 48419.45486 B = 4837.80637 C = 4398.34760 I.a = 10.43752 I.b = 104.46450 I.c = 114.90202 Isot.species 3: A = 39638.44861 B = 4911.11069 C = 4369.71345 I.a = 12.74972 I.b = 102.90524 I.c = 115.65495 Isot.species 4: A = 39108.97118 B = 4806.06099 C = 4280.08569 I.a = 12.92233 I.b = 105.15451 I.c = 118.07684 Isot.species 5: A = 48867.79846 B = 4819.93010 C = 4387.21061 I.a = 10.34176 I.b = 104.85194 I.c = 115.19370 Isot.species 6: A = 47909.61440 B = 4948.97652 C = 4485.62008 I.a = 10.54859 I.b = 102.11788 I.c = 112.66648 Isot.species 7: A = 39670.40741 B = 4934.53099 C = 4388.63636 I.a = 12.73945 I.b = 102.41683 I.c = 115.15627 Isot.species 8: A = 39016.57102 B = 4912.88931 C = 4363.45207 I.a = 12.95293 I.b = 102.86798 I.c = 115.82091 Isot.species 9: A = 49009.40086 B = 4948.74310 C = 4494.87170 I.a = 10.31188 I.b = 102.12270 I.c = 112.43458 Isot.species 10: A = 41010.70351 B = 4865.69422 C = 4349.63408 I.a = 12.32310 I.b = 103.86576 I.c = 116.18886 Isot.species 11: A = 49072.38245 B = 4638.88293 C = 4238.23634 I.a = 10.29864 I.b = 108.94412 I.c = 119.24276 Isot.species 12: A = 33887.72011 B = 4835.26882 C = 4231.49765 I.a = 14.91334 I.b = 104.51932 I.c = 119.43266 Isot.species 13: A = 39638.69469 B = 4610.43353 C = 4130.06028 I.a = 12.74964 I.b = 109.61637 I.c = 122.36601 Isot.species 14: A = 33887.29089 B = 4529.03695 C = 3995.09274 I.a = 14.91353 I.b = 111.58642 I.c = 126.49994 Isot.species 15: A = 47229.77063 B = 4818.54689 C = 4372.45381 I.a = 10.70043 I.b = 104.88204 I.c = 115.58247 Isot.species 16: A = 48350.34410 B = 4814.16339 C = 4378.23028 I.a = 10.45244 I.b = 104.97754 I.c = 115.42997 Isot.species 17: A = 47851.45198 B = 4925.57686 C = 4465.88241 I.a = 10.56141 I.b = 102.60301 I.c = 113.16442 Isot.species 18: A = 47704.58599 B = 4796.48225 C = 4358.27704 I.a = 10.59393 I.b = 105.36451 I.c = 115.95844 Isot.species 19: A = 48204.78546 B = 4689.43716 C = 4273.68626 I.a = 10.48400 I.b = 107.76965 I.c = 118.25365 Isot.species 20: A = 48792.20471 B = 4800.54467 C = 4370.53820 I.a = 10.35778 I.b = 105.27535 I.c = 115.63313 I.obs, I.obs-calc and derivatives: 101.66212 0.00753 ... 36.644 64.666 48.449 -0.572 5.189 0.292 0.056 0.033 -0.033 0.749 -0.298 111.96118 0.00910 ... 44.725 65.516 50.200 2.296 5.166 3.430 0.066 0.034 -0.023 0.556 -0.180 104.46939 0.00489 ... 38.768 66.089 49.148 -0.544 5.117 0.267 0.055 0.033 -0.031 0.783 -0.310 114.90477 0.00275 ... 46.923 66.986 50.983 2.294 5.110 3.434 0.065 0.034 -0.021 0.585 -0.189 102.90969 0.00446 ... 35.967 66.483 48.831 -0.603 5.204 0.646 0.054 0.032 -0.067 0.724 -0.285 115.65947 0.00451 ... 45.234 67.406 50.540 2.359 5.139 6.729 0.066 0.036 -0.045 0.515 -0.164 105.15591 0.00139 ... 37.809 67.164 49.852 -0.570 5.111 0.584 0.053 0.032 -0.063 0.754 -0.299 118.07665 -0.00020 ... 47.157 68.158 51.628 2.357 5.063 6.736 0.065 0.035 -0.042 0.540 -0.176 104.85763 0.00570 ... 37.173 66.489 51.027 -0.594 5.259 0.313 0.057 0.033 -0.034 0.766 -0.309 115.19802 0.00432 ... 45.350 67.310 52.782 2.275 5.232 3.449 0.067 0.035 -0.024 0.572 -0.189 102.11781 -0.00007 ... 36.222 65.383 48.866 -0.575 5.170 0.296 0.055 0.033 -0.032 0.746 -0.297 112.67243 0.00596 ... 44.633 66.285 50.618 2.319 5.135 3.407 0.066 0.035 -0.022 0.545 -0.177 102.42054 0.00371 ... 35.668 65.804 49.192 -0.600 5.181 0.640 0.054 0.032 -0.066 0.719 -0.286 115.16280 0.00652 ... 44.933 66.737 50.871 2.360 5.116 6.727 0.066 0.035 -0.044 0.511 -0.167 102.86436 -0.00363 ... 35.265 66.497 49.594 -0.602 5.162 0.647 0.053 0.031 -0.065 0.716 -0.285 115.82455 0.00364 ... 44.839 67.470 51.269 2.382 5.087 6.684 0.065 0.036 -0.044 0.502 -0.164 102.13051 0.00780 ... 36.950 65.313 48.087 -0.574 5.212 0.294 0.056 0.033 -0.033 0.754 -0.297 112.44001 0.00543 ... 45.035 66.149 49.875 2.295 5.189 3.430 0.067 0.035 -0.023 0.560 -0.177 103.86511 -0.00064 ... 39.270 65.544 48.701 -1.010 5.093 0.233 0.112 0.035 -0.030 0.823 -0.325 116.19185 0.00299 ... 47.731 66.517 50.721 4.503 5.130 3.474 0.130 0.033 -0.021 0.618 -0.199 108.95098 0.00686 ... 39.641 67.178 49.785 -0.550 10.173 0.273 0.054 0.065 -0.031 0.778 -0.307 119.24355 0.00078 ... 47.713 68.041 51.552 2.314 10.131 3.414 0.064 0.068 -0.021 0.583 -0.189 104.52142 0.00210 ... 38.301 66.617 49.412 -1.069 5.092 0.517 0.109 0.034 -0.061 0.794 -0.314 119.43736 0.00470 ... 47.971 67.698 51.370 4.631 5.082 6.816 0.129 0.034 -0.042 0.574 -0.186 109.62059 0.00422 ... 38.716 68.223 50.462 -0.573 10.156 0.591 0.052 0.062 -0.062 0.751 -0.297 122.36432 -0.00170 ... 47.953 69.193 52.186 2.377 10.037 6.698 0.064 0.069 -0.041 0.539 -0.175 111.59274 0.00632 ... 41.217 69.006 50.687 -1.031 9.992 0.485 0.105 0.066 -0.058 0.821 -0.322 126.49901 -0.00093 ... 50.882 70.092 52.651 4.665 9.974 6.787 0.125 0.067 -0.038 0.599 -0.194 104.87868 -0.00335 ... 38.348 66.761 49.540 -0.547 5.101 0.270 0.054 0.033 -0.031 0.780 -0.308 115.58185 -0.00062 ... 46.841 67.714 51.379 2.317 5.082 3.411 0.065 0.034 -0.021 0.574 -0.186 104.98207 0.00454 ... 39.106 66.777 48.776 -0.546 5.141 0.269 0.055 0.034 -0.032 0.788 -0.309 115.42852 -0.00146 ... 47.265 67.660 50.650 2.293 5.134 3.433 0.065 0.034 -0.022 0.589 -0.186 102.60288 -0.00013 ... 36.526 66.056 48.506 -0.578 5.193 0.298 0.055 0.033 -0.033 0.751 -0.295 113.16701 0.00258 ... 44.939 66.945 50.291 2.318 5.158 3.407 0.066 0.035 -0.023 0.550 -0.174 105.36191 -0.00260 ... 36.737 67.255 51.485 -0.598 5.240 0.317 0.056 0.033 -0.034 0.763 -0.308 115.95922 0.00078 ... 45.248 68.127 53.239 2.298 5.201 3.426 0.067 0.035 -0.023 0.561 -0.186 107.77279 0.00314 ... 39.341 67.974 51.784 -0.566 5.188 0.286 0.056 0.033 -0.033 0.801 -0.322 118.25157 -0.00208 ... 47.596 68.841 53.624 2.273 5.176 3.452 0.066 0.034 -0.023 0.602 -0.199 105.28150 0.00615 ... 37.460 67.093 50.664 -0.597 5.281 0.315 0.057 0.033 -0.035 0.771 -0.308 115.63363 0.00051 ... 45.643 67.899 52.459 2.275 5.253 3.449 0.068 0.035 -0.024 0.576 -0.186 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 7: Chi-squared = 0.0007186425 ALAMDA = 0.10E-01 Constants (value,error,change): R( 2, 1) = 1.34229 +- 0.00042 0.000000 R( 6, 2) = 1.43017 +- 0.00031 0.000000 R( 7, 6) = 1.16442 +- 0.00038 0.000000 R( 3, 1) = 1.08615 +- 0.00186 0.000000 R( 4, 1) = 1.08892 +- 0.00276 0.000000 R( 5, 2) = 1.08559 +- 0.00106 0.000000 A( 3, 1, 2) = 120.61085 +- 0.05926 0.000000 A( 4, 1, 2) = 119.25366 +- 0.41243 0.000000 A( 5, 2, 1) = 122.04119 +- 0.08518 0.000000 A( 6, 2, 1) = 122.35001 +- 0.03041 0.000000 A( 7, 6, 2) = 180.37417 +- 0.06354 0.000000 ------------------------------------------------------------------------------ ITERATION 8 ------------------------------------------------------------------------------ Isot.species 1: A = 49078.40047 B = 4971.50751 C = 4514.22853 I.a = 10.29738 I.b = 101.65508 I.c = 111.95246 Isot.species 2: A = 48419.98317 B = 4837.78257 C = 4398.33228 I.a = 10.43741 I.b = 104.46501 I.c = 114.90242 Isot.species 3: A = 39638.85060 B = 4911.08650 C = 4369.69919 I.a = 12.74959 I.b = 102.90574 I.c = 115.65533 Isot.species 4: A = 39109.36598 B = 4806.03716 C = 4280.07152 I.a = 12.92220 I.b = 105.15504 I.c = 118.07723 Isot.species 5: A = 48868.33395 B = 4819.90636 C = 4387.19526 I.a = 10.34165 I.b = 104.85245 I.c = 115.19410 Isot.species 6: A = 47910.13821 B = 4948.95239 C = 4485.60485 I.a = 10.54848 I.b = 102.11838 I.c = 112.66686 Isot.species 7: A = 39670.80870 B = 4934.50657 C = 4388.62196 I.a = 12.73932 I.b = 102.41733 I.c = 115.15665 Isot.species 8: A = 39016.96630 B = 4912.86517 C = 4363.43797 I.a = 12.95280 I.b = 102.86849 I.c = 115.82129 Isot.species 9: A = 49009.93857 B = 4948.71893 C = 4494.85628 I.a = 10.31177 I.b = 102.12320 I.c = 112.43497 Isot.species 10: A = 41011.17200 B = 4865.66905 C = 4349.61923 I.a = 12.32296 I.b = 103.86629 I.c = 116.18925 Isot.species 11: A = 49072.92195 B = 4638.86042 C = 4238.22158 I.a = 10.29853 I.b = 108.94465 I.c = 119.24318 Isot.species 12: A = 33888.07936 B = 4835.24362 C = 4231.48394 I.a = 14.91318 I.b = 104.51986 I.c = 119.43304 Isot.species 13: A = 39639.10110 B = 4610.41096 C = 4130.04659 I.a = 12.74951 I.b = 109.61691 I.c = 122.36642 Isot.species 14: A = 33887.65068 B = 4529.01374 C = 3995.07968 I.a = 14.91337 I.b = 111.58699 I.c = 126.50036 Isot.species 15: A = 47230.28592 B = 4818.52333 C = 4372.43883 I.a = 10.70032 I.b = 104.88255 I.c = 115.58287 Isot.species 16: A = 48350.87335 B = 4814.13982 C = 4378.21512 I.a = 10.45232 I.b = 104.97805 I.c = 115.43037 Isot.species 17: A = 47851.97673 B = 4925.55297 C = 4465.86734 I.a = 10.56130 I.b = 102.60351 I.c = 113.16481 Isot.species 18: A = 47705.10852 B = 4796.45879 C = 4358.26203 I.a = 10.59381 I.b = 105.36503 I.c = 115.95884 Isot.species 19: A = 48205.31251 B = 4689.41401 C = 4273.67117 I.a = 10.48389 I.b = 107.77018 I.c = 118.25407 Isot.species 20: A = 48792.74122 B = 4800.52113 C = 4370.52299 I.a = 10.35767 I.b = 105.27586 I.c = 115.63353 I.obs, I.obs-calc and derivatives: 101.66212 0.00703 ... 36.644 64.666 48.449 -0.572 5.189 0.292 0.056 0.033 -0.033 0.749 -0.298 111.96118 0.00871 ... 44.725 65.516 50.201 2.296 5.166 3.430 0.066 0.034 -0.023 0.556 -0.180 104.46939 0.00438 ... 38.769 66.089 49.148 -0.544 5.117 0.267 0.055 0.033 -0.031 0.783 -0.310 114.90477 0.00235 ... 46.923 66.986 50.983 2.294 5.110 3.434 0.065 0.034 -0.021 0.585 -0.189 102.90969 0.00395 ... 35.967 66.483 48.831 -0.603 5.204 0.646 0.054 0.032 -0.067 0.724 -0.285 115.65947 0.00413 ... 45.234 67.406 50.540 2.359 5.139 6.729 0.066 0.036 -0.045 0.515 -0.164 105.15591 0.00087 ... 37.809 67.164 49.852 -0.570 5.111 0.584 0.053 0.032 -0.063 0.754 -0.299 118.07665 -0.00059 ... 47.157 68.158 51.628 2.357 5.063 6.736 0.065 0.035 -0.042 0.540 -0.176 104.85763 0.00518 ... 37.173 66.489 51.027 -0.594 5.259 0.313 0.057 0.033 -0.034 0.766 -0.309 115.19802 0.00392 ... 45.350 67.310 52.782 2.275 5.232 3.449 0.067 0.035 -0.024 0.572 -0.189 102.11781 -0.00057 ... 36.222 65.383 48.867 -0.575 5.170 0.296 0.055 0.033 -0.032 0.746 -0.297 112.67243 0.00557 ... 44.633 66.285 50.618 2.319 5.135 3.407 0.066 0.035 -0.022 0.545 -0.177 102.42054 0.00321 ... 35.668 65.804 49.193 -0.600 5.181 0.640 0.054 0.032 -0.066 0.719 -0.286 115.16280 0.00614 ... 44.933 66.737 50.871 2.360 5.116 6.727 0.066 0.035 -0.044 0.511 -0.167 102.86436 -0.00413 ... 35.265 66.497 49.594 -0.602 5.162 0.647 0.053 0.031 -0.065 0.716 -0.285 115.82455 0.00326 ... 44.839 67.470 51.269 2.382 5.087 6.684 0.065 0.036 -0.044 0.502 -0.164 102.13051 0.00731 ... 36.951 65.313 48.087 -0.574 5.211 0.294 0.056 0.033 -0.033 0.754 -0.297 112.44001 0.00505 ... 45.035 66.150 49.876 2.295 5.189 3.430 0.067 0.035 -0.023 0.560 -0.177 103.86511 -0.00118 ... 39.270 65.544 48.701 -1.010 5.093 0.233 0.112 0.035 -0.030 0.823 -0.325 116.19185 0.00259 ... 47.731 66.517 50.721 4.503 5.130 3.474 0.130 0.033 -0.021 0.618 -0.199 108.95098 0.00633 ... 39.641 67.179 49.785 -0.550 10.173 0.273 0.054 0.065 -0.031 0.778 -0.307 119.24355 0.00037 ... 47.713 68.041 51.552 2.314 10.131 3.414 0.064 0.068 -0.021 0.583 -0.189 104.52142 0.00155 ... 38.301 66.617 49.412 -1.069 5.092 0.517 0.109 0.034 -0.061 0.794 -0.314 119.43736 0.00431 ... 47.971 67.698 51.370 4.631 5.082 6.816 0.129 0.034 -0.042 0.574 -0.186 109.62059 0.00368 ... 38.716 68.223 50.462 -0.573 10.156 0.591 0.052 0.062 -0.062 0.751 -0.297 122.36432 -0.00210 ... 47.953 69.193 52.186 2.377 10.037 6.698 0.064 0.069 -0.041 0.539 -0.175 111.59274 0.00575 ... 41.217 69.006 50.687 -1.031 9.992 0.485 0.105 0.066 -0.058 0.821 -0.322 126.49901 -0.00134 ... 50.882 70.092 52.652 4.665 9.974 6.787 0.125 0.067 -0.038 0.599 -0.194 104.87868 -0.00387 ... 38.348 66.761 49.540 -0.547 5.101 0.270 0.054 0.033 -0.031 0.780 -0.308 115.58185 -0.00101 ... 46.842 67.714 51.379 2.317 5.082 3.411 0.065 0.034 -0.021 0.574 -0.186 104.98207 0.00402 ... 39.106 66.777 48.777 -0.546 5.141 0.269 0.055 0.034 -0.032 0.788 -0.309 115.42852 -0.00186 ... 47.265 67.660 50.650 2.293 5.134 3.433 0.065 0.034 -0.022 0.589 -0.186 102.60288 -0.00063 ... 36.526 66.056 48.506 -0.578 5.193 0.298 0.055 0.033 -0.033 0.751 -0.295 113.16701 0.00220 ... 44.939 66.945 50.291 2.318 5.158 3.407 0.066 0.035 -0.023 0.550 -0.174 105.36191 -0.00312 ... 36.737 67.255 51.485 -0.598 5.240 0.317 0.056 0.033 -0.034 0.763 -0.308 115.95922 0.00038 ... 45.248 68.127 53.239 2.298 5.201 3.426 0.067 0.035 -0.023 0.561 -0.186 107.77279 0.00261 ... 39.341 67.975 51.784 -0.566 5.188 0.286 0.056 0.033 -0.033 0.801 -0.322 118.25157 -0.00250 ... 47.596 68.841 53.624 2.273 5.176 3.452 0.066 0.034 -0.023 0.602 -0.199 105.28150 0.00564 ... 37.460 67.093 50.665 -0.597 5.281 0.315 0.057 0.033 -0.035 0.771 -0.308 115.63363 0.00010 ... 45.644 67.899 52.459 2.275 5.253 3.449 0.068 0.035 -0.024 0.576 -0.186 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 8: Chi-squared = 0.0006297363 ALAMDA = 0.10E+00 Constants (value,error,change): R( 2, 1) = 1.34229 +- 0.00015 0.000000 R( 6, 2) = 1.43017 +- 0.00010 0.000000 R( 7, 6) = 1.16442 +- 0.00013 0.000000 R( 3, 1) = 1.08615 +- 0.00127 0.000000 R( 4, 1) = 1.08892 +- 0.00087 0.000000 R( 5, 2) = 1.08559 +- 0.00077 0.000000 A( 3, 1, 2) = 120.61085 +- 0.04178 0.000000 A( 4, 1, 2) = 119.25366 +- 0.12951 0.000000 A( 5, 2, 1) = 122.04119 +- 0.06473 0.000000 A( 6, 2, 1) = 122.35001 +- 0.00954 0.000000 A( 7, 6, 2) = 180.37417 +- 0.02419 0.000000 ------------------------------------------------------------------------------ ITERATION 9 ------------------------------------------------------------------------------ Isot.species 1: A = 49078.87821 B = 4971.48411 C = 4514.21327 I.a = 10.29728 I.b = 101.65556 I.c = 111.95284 Isot.species 2: A = 48420.45423 B = 4837.75989 C = 4398.31743 I.a = 10.43730 I.b = 104.46550 I.c = 114.90281 Isot.species 3: A = 39639.22960 B = 4911.06243 C = 4369.68474 I.a = 12.74947 I.b = 102.90625 I.c = 115.65571 Isot.species 4: A = 39109.73771 B = 4806.01374 C = 4280.05740 I.a = 12.92208 I.b = 105.15555 I.c = 118.07762 Isot.species 5: A = 48868.81062 B = 4819.88369 C = 4387.18032 I.a = 10.34155 I.b = 104.85295 I.c = 115.19449 Isot.species 6: A = 47910.59743 B = 4948.92926 C = 4485.58987 I.a = 10.54838 I.b = 102.11886 I.c = 112.66724 Isot.species 7: A = 39671.18665 B = 4934.48237 C = 4388.60744 I.a = 12.73920 I.b = 102.41784 I.c = 115.15703 Isot.species 8: A = 39017.33405 B = 4912.84125 C = 4363.42370 I.a = 12.95268 I.b = 102.86899 I.c = 115.82167 Isot.species 9: A = 49010.41819 B = 4948.69566 C = 4494.84112 I.a = 10.31166 I.b = 102.12368 I.c = 112.43534 Isot.species 10: A = 41011.61713 B = 4865.64413 C = 4349.60433 I.a = 12.32283 I.b = 103.86683 I.c = 116.18965 Isot.species 11: A = 49073.39846 B = 4638.83776 C = 4238.20622 I.a = 10.29843 I.b = 108.94518 I.c = 119.24361 Isot.species 12: A = 33888.43244 B = 4835.21800 C = 4231.46983 I.a = 14.91302 I.b = 104.52042 I.c = 119.43344 Isot.species 13: A = 39639.47616 B = 4610.38766 C = 4130.03196 I.a = 12.74939 I.b = 109.61747 I.c = 122.36685 Isot.species 14: A = 33888.00352 B = 4528.98924 C = 3995.06553 I.a = 14.91321 I.b = 111.58759 I.c = 126.50081 Isot.species 15: A = 47230.73841 B = 4818.50089 C = 4372.42423 I.a = 10.70021 I.b = 104.88304 I.c = 115.58325 Isot.species 16: A = 48351.34625 B = 4814.11729 C = 4378.20037 I.a = 10.45222 I.b = 104.97854 I.c = 115.43076 Isot.species 17: A = 47852.43774 B = 4925.52998 C = 4465.85245 I.a = 10.56120 I.b = 102.60399 I.c = 113.16518 Isot.species 18: A = 47705.56667 B = 4796.43640 C = 4358.24736 I.a = 10.59371 I.b = 105.36552 I.c = 115.95923 Isot.species 19: A = 48205.78250 B = 4689.39205 C = 4273.65662 I.a = 10.48378 I.b = 107.77069 I.c = 118.25447 Isot.species 20: A = 48793.21984 B = 4800.49858 C = 4370.50814 I.a = 10.35757 I.b = 105.27636 I.c = 115.63392 I.obs, I.obs-calc and derivatives: 101.66212 0.00655 ... 36.645 64.666 48.449 -0.572 5.189 0.292 0.056 0.033 -0.033 0.749 -0.298 111.96118 0.00833 ... 44.725 65.516 50.201 2.296 5.166 3.430 0.066 0.034 -0.023 0.556 -0.180 104.46939 0.00389 ... 38.769 66.089 49.148 -0.544 5.117 0.267 0.055 0.033 -0.031 0.783 -0.310 114.90477 0.00196 ... 46.923 66.986 50.984 2.294 5.110 3.434 0.065 0.034 -0.021 0.585 -0.189 102.90969 0.00345 ... 35.968 66.483 48.831 -0.603 5.204 0.646 0.054 0.032 -0.067 0.724 -0.285 115.65947 0.00375 ... 45.234 67.406 50.540 2.359 5.139 6.729 0.066 0.036 -0.045 0.515 -0.164 105.15591 0.00036 ... 37.809 67.164 49.852 -0.570 5.111 0.584 0.053 0.032 -0.063 0.754 -0.299 118.07665 -0.00098 ... 47.158 68.158 51.628 2.357 5.063 6.736 0.065 0.035 -0.042 0.540 -0.176 104.85763 0.00469 ... 37.173 66.489 51.027 -0.594 5.259 0.313 0.057 0.033 -0.034 0.766 -0.309 115.19802 0.00352 ... 45.350 67.310 52.783 2.275 5.232 3.449 0.067 0.035 -0.024 0.572 -0.189 102.11781 -0.00105 ... 36.222 65.383 48.867 -0.575 5.170 0.296 0.055 0.033 -0.032 0.746 -0.297 112.67243 0.00520 ... 44.633 66.285 50.618 2.319 5.135 3.407 0.066 0.035 -0.022 0.545 -0.177 102.42054 0.00271 ... 35.668 65.804 49.193 -0.600 5.181 0.640 0.054 0.032 -0.066 0.719 -0.286 115.16280 0.00576 ... 44.933 66.737 50.872 2.360 5.116 6.727 0.066 0.035 -0.044 0.511 -0.167 102.86436 -0.00463 ... 35.265 66.497 49.594 -0.602 5.162 0.647 0.053 0.031 -0.065 0.716 -0.285 115.82455 0.00289 ... 44.839 67.470 51.269 2.382 5.087 6.684 0.065 0.036 -0.044 0.502 -0.164 102.13051 0.00683 ... 36.951 65.313 48.087 -0.574 5.212 0.294 0.056 0.033 -0.033 0.754 -0.297 112.44001 0.00467 ... 45.035 66.150 49.876 2.295 5.189 3.430 0.067 0.035 -0.023 0.560 -0.177 103.86511 -0.00171 ... 39.270 65.544 48.701 -1.010 5.093 0.233 0.112 0.035 -0.030 0.823 -0.325 116.19185 0.00220 ... 47.731 66.518 50.721 4.503 5.131 3.474 0.130 0.033 -0.021 0.618 -0.199 108.95098 0.00580 ... 39.641 67.179 49.785 -0.550 10.173 0.273 0.054 0.065 -0.031 0.778 -0.307 119.24355 -0.00006 ... 47.713 68.041 51.552 2.314 10.131 3.414 0.064 0.068 -0.021 0.583 -0.189 104.52142 0.00100 ... 38.301 66.617 49.412 -1.069 5.092 0.517 0.109 0.034 -0.061 0.794 -0.314 119.43736 0.00391 ... 47.971 67.698 51.370 4.631 5.082 6.816 0.129 0.034 -0.042 0.574 -0.186 109.62059 0.00313 ... 38.716 68.223 50.463 -0.573 10.156 0.591 0.052 0.062 -0.062 0.751 -0.297 122.36432 -0.00253 ... 47.953 69.193 52.186 2.377 10.037 6.698 0.064 0.069 -0.041 0.539 -0.175 111.59274 0.00515 ... 41.217 69.006 50.688 -1.031 9.992 0.485 0.105 0.066 -0.058 0.821 -0.322 126.49901 -0.00179 ... 50.883 70.093 52.652 4.665 9.974 6.787 0.125 0.067 -0.038 0.599 -0.194 104.87868 -0.00436 ... 38.348 66.761 49.541 -0.547 5.101 0.270 0.054 0.033 -0.031 0.780 -0.308 115.58185 -0.00140 ... 46.842 67.714 51.379 2.317 5.082 3.411 0.065 0.034 -0.021 0.574 -0.186 104.98207 0.00353 ... 39.107 66.777 48.777 -0.546 5.141 0.269 0.055 0.034 -0.032 0.788 -0.309 115.42852 -0.00224 ... 47.265 67.660 50.650 2.293 5.134 3.433 0.065 0.034 -0.022 0.589 -0.186 102.60288 -0.00111 ... 36.526 66.056 48.506 -0.578 5.193 0.298 0.055 0.033 -0.033 0.751 -0.295 113.16701 0.00183 ... 44.939 66.945 50.291 2.318 5.159 3.407 0.066 0.035 -0.023 0.550 -0.174 105.36191 -0.00361 ... 36.737 67.255 51.485 -0.598 5.240 0.317 0.056 0.033 -0.034 0.763 -0.308 115.95922 -0.00001 ... 45.249 68.127 53.239 2.298 5.201 3.426 0.067 0.035 -0.023 0.561 -0.186 107.77279 0.00211 ... 39.341 67.975 51.784 -0.566 5.188 0.287 0.056 0.033 -0.033 0.801 -0.322 118.25157 -0.00290 ... 47.596 68.842 53.624 2.273 5.177 3.452 0.066 0.034 -0.023 0.602 -0.199 105.28150 0.00514 ... 37.460 67.093 50.665 -0.597 5.281 0.315 0.057 0.033 -0.035 0.771 -0.308 115.63363 -0.00029 ... 45.644 67.899 52.459 2.275 5.253 3.449 0.068 0.035 -0.024 0.576 -0.186 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 9: Chi-squared = 0.0005585757 ALAMDA = 0.10E+01 Constants (value,error,change): R( 2, 1) = 1.34229 +- 0.00005 0.000000 R( 6, 2) = 1.43017 +- 0.00003 0.000000 R( 7, 6) = 1.16442 +- 0.00004 0.000000 R( 3, 1) = 1.08615 +- 0.00064 0.000000 R( 4, 1) = 1.08892 +- 0.00030 0.000000 R( 5, 2) = 1.08559 +- 0.00042 0.000000 A( 3, 1, 2) = 120.61085 +- 0.02311 0.000000 A( 4, 1, 2) = 119.25366 +- 0.04401 0.000000 A( 5, 2, 1) = 122.04119 +- 0.03906 0.000000 A( 6, 2, 1) = 122.35001 +- 0.00295 0.000000 A( 7, 6, 2) = 180.37417 +- 0.00798 0.000000 ------------------------------------------------------------------------------ ITERATION 10 ------------------------------------------------------------------------------ Isot.species 1: A = 49079.09635 B = 4971.46450 C = 4514.19895 I.a = 10.29724 I.b = 101.65596 I.c = 111.95320 Isot.species 2: A = 48420.67249 B = 4837.74102 C = 4398.30363 I.a = 10.43726 I.b = 104.46591 I.c = 114.90317 Isot.species 3: A = 39639.39106 B = 4911.04163 C = 4369.67024 I.a = 12.74941 I.b = 102.90668 I.c = 115.65610 Isot.species 4: A = 39109.89727 B = 4805.99369 C = 4280.04340 I.a = 12.92202 I.b = 105.15599 I.c = 118.07801 Isot.species 5: A = 48869.02872 B = 4819.86474 C = 4387.16638 I.a = 10.34150 I.b = 104.85336 I.c = 115.19486 Isot.species 6: A = 47910.80604 B = 4948.90990 C = 4485.57579 I.a = 10.54833 I.b = 102.11926 I.c = 112.66759 Isot.species 7: A = 39671.34727 B = 4934.46148 C = 4388.59289 I.a = 12.73914 I.b = 102.41827 I.c = 115.15741 Isot.species 8: A = 39017.49014 B = 4912.82063 C = 4363.40939 I.a = 12.95263 I.b = 102.86942 I.c = 115.82205 Isot.species 9: A = 49010.63797 B = 4948.67615 C = 4494.82687 I.a = 10.31162 I.b = 102.12408 I.c = 112.43570 Isot.species 10: A = 41011.80871 B = 4865.62316 C = 4349.58972 I.a = 12.32277 I.b = 103.86727 I.c = 116.19004 Isot.species 11: A = 49073.61326 B = 4638.81767 C = 4238.19105 I.a = 10.29839 I.b = 108.94565 I.c = 119.24404 Isot.species 12: A = 33888.57384 B = 4835.19591 C = 4231.45512 I.a = 14.91296 I.b = 104.52090 I.c = 119.43386 Isot.species 13: A = 39639.62966 B = 4610.36657 C = 4130.01670 I.a = 12.74934 I.b = 109.61797 I.c = 122.36730 Isot.species 14: A = 33888.14425 B = 4528.96714 C = 3995.05028 I.a = 14.91315 I.b = 111.58814 I.c = 126.50129 Isot.species 15: A = 47230.94715 B = 4818.48222 C = 4372.41065 I.a = 10.70017 I.b = 104.88344 I.c = 115.58361 Isot.species 16: A = 48351.56613 B = 4814.09851 C = 4378.18664 I.a = 10.45217 I.b = 104.97895 I.c = 115.43113 Isot.species 17: A = 47852.64788 B = 4925.51072 C = 4465.83845 I.a = 10.56115 I.b = 102.60439 I.c = 113.16554 Isot.species 18: A = 47705.77519 B = 4796.41771 C = 4358.23367 I.a = 10.59367 I.b = 105.36593 I.c = 115.95959 Isot.species 19: A = 48206.00075 B = 4689.37380 C = 4273.64319 I.a = 10.48374 I.b = 107.77111 I.c = 118.25484 Isot.species 20: A = 48793.43966 B = 4800.47972 C = 4370.49427 I.a = 10.35752 I.b = 105.27677 I.c = 115.63429 I.obs, I.obs-calc and derivatives: 101.66212 0.00615 ... 36.645 64.666 48.449 -0.572 5.189 0.292 0.056 0.033 -0.033 0.749 -0.298 111.96118 0.00798 ... 44.725 65.516 50.201 2.296 5.166 3.430 0.066 0.034 -0.023 0.556 -0.180 104.46939 0.00348 ... 38.769 66.089 49.149 -0.544 5.117 0.267 0.055 0.033 -0.031 0.783 -0.310 114.90477 0.00160 ... 46.923 66.986 50.984 2.294 5.111 3.434 0.065 0.034 -0.021 0.585 -0.189 102.90969 0.00301 ... 35.968 66.484 48.832 -0.603 5.204 0.646 0.054 0.032 -0.067 0.724 -0.285 115.65947 0.00337 ... 45.234 67.406 50.540 2.359 5.139 6.729 0.066 0.036 -0.045 0.515 -0.164 105.15591 -0.00008 ... 37.809 67.164 49.852 -0.570 5.111 0.584 0.053 0.032 -0.063 0.754 -0.299 118.07665 -0.00136 ... 47.158 68.158 51.628 2.357 5.063 6.736 0.065 0.035 -0.042 0.540 -0.176 104.85763 0.00428 ... 37.173 66.489 51.027 -0.594 5.259 0.313 0.057 0.033 -0.034 0.766 -0.309 115.19802 0.00316 ... 45.350 67.310 52.783 2.275 5.232 3.449 0.067 0.035 -0.024 0.572 -0.189 102.11781 -0.00144 ... 36.223 65.384 48.867 -0.575 5.170 0.296 0.055 0.033 -0.032 0.746 -0.297 112.67243 0.00484 ... 44.633 66.285 50.618 2.319 5.135 3.407 0.066 0.035 -0.022 0.545 -0.177 102.42054 0.00227 ... 35.668 65.804 49.193 -0.600 5.181 0.640 0.054 0.032 -0.066 0.719 -0.286 115.16280 0.00538 ... 44.933 66.737 50.872 2.360 5.116 6.727 0.066 0.035 -0.044 0.511 -0.167 102.86436 -0.00506 ... 35.265 66.497 49.594 -0.602 5.162 0.647 0.053 0.031 -0.065 0.716 -0.285 115.82455 0.00251 ... 44.839 67.470 51.269 2.382 5.087 6.684 0.065 0.036 -0.044 0.502 -0.164 102.13051 0.00642 ... 36.951 65.313 48.087 -0.574 5.212 0.294 0.056 0.033 -0.033 0.754 -0.297 112.44001 0.00431 ... 45.036 66.150 49.876 2.295 5.189 3.430 0.067 0.035 -0.023 0.560 -0.177 103.86511 -0.00216 ... 39.270 65.544 48.701 -1.010 5.094 0.233 0.112 0.035 -0.030 0.823 -0.325 116.19185 0.00181 ... 47.731 66.518 50.721 4.503 5.131 3.474 0.130 0.033 -0.021 0.618 -0.199 108.95098 0.00533 ... 39.642 67.179 49.785 -0.550 10.173 0.273 0.054 0.065 -0.031 0.778 -0.307 119.24355 -0.00049 ... 47.713 68.041 51.552 2.314 10.131 3.414 0.064 0.068 -0.021 0.583 -0.189 104.52142 0.00052 ... 38.301 66.617 49.413 -1.068 5.092 0.517 0.109 0.034 -0.061 0.794 -0.314 119.43736 0.00350 ... 47.971 67.698 51.370 4.631 5.082 6.816 0.129 0.034 -0.042 0.574 -0.186 109.62059 0.00262 ... 38.716 68.223 50.463 -0.573 10.156 0.592 0.052 0.062 -0.062 0.751 -0.297 122.36432 -0.00299 ... 47.954 69.193 52.186 2.377 10.037 6.698 0.064 0.069 -0.041 0.539 -0.175 111.59274 0.00460 ... 41.218 69.007 50.688 -1.031 9.992 0.485 0.105 0.066 -0.058 0.821 -0.322 126.49901 -0.00227 ... 50.883 70.093 52.652 4.665 9.974 6.787 0.125 0.067 -0.038 0.599 -0.194 104.87868 -0.00476 ... 38.348 66.761 49.541 -0.547 5.101 0.270 0.054 0.033 -0.031 0.780 -0.308 115.58185 -0.00176 ... 46.842 67.714 51.379 2.317 5.082 3.411 0.065 0.034 -0.021 0.574 -0.186 104.98207 0.00312 ... 39.107 66.777 48.777 -0.546 5.141 0.269 0.055 0.034 -0.032 0.788 -0.309 115.42852 -0.00261 ... 47.265 67.660 50.650 2.293 5.134 3.433 0.065 0.034 -0.022 0.589 -0.186 102.60288 -0.00151 ... 36.526 66.056 48.506 -0.578 5.194 0.298 0.055 0.033 -0.033 0.751 -0.295 113.16701 0.00147 ... 44.940 66.945 50.291 2.318 5.159 3.407 0.066 0.035 -0.023 0.550 -0.174 105.36191 -0.00402 ... 36.738 67.256 51.486 -0.598 5.240 0.317 0.056 0.033 -0.034 0.763 -0.308 115.95922 -0.00038 ... 45.249 68.127 53.240 2.299 5.201 3.426 0.067 0.035 -0.023 0.561 -0.186 107.77279 0.00169 ... 39.342 67.975 51.784 -0.566 5.188 0.287 0.056 0.033 -0.033 0.801 -0.322 118.25157 -0.00327 ... 47.596 68.842 53.624 2.274 5.177 3.452 0.066 0.034 -0.023 0.602 -0.199 105.28150 0.00473 ... 37.460 67.093 50.665 -0.597 5.281 0.315 0.057 0.033 -0.035 0.771 -0.308 115.63363 -0.00066 ... 45.644 67.900 52.459 2.275 5.253 3.449 0.068 0.035 -0.024 0.576 -0.186 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 10: Chi-squared = 0.0005087430 ALAMDA = 0.10E+02 Constants (value,error,change): R( 2, 1) = 1.34229 +- 0.00001 0.000000 R( 6, 2) = 1.43017 +- 0.00001 0.000000 R( 7, 6) = 1.16442 +- 0.00001 0.000000 R( 3, 1) = 1.08615 +- 0.00026 0.000000 R( 4, 1) = 1.08892 +- 0.00010 0.000000 R( 5, 2) = 1.08559 +- 0.00017 0.000000 A( 3, 1, 2) = 120.61085 +- 0.00848 0.000000 A( 4, 1, 2) = 119.25366 +- 0.01497 0.000000 A( 5, 2, 1) = 122.04119 +- 0.01545 0.000000 A( 6, 2, 1) = 122.35001 +- 0.00092 0.000000 A( 7, 6, 2) = 180.37417 +- 0.00253 0.000000 ------------------------------------------------------------------------------ ITERATION 11 ------------------------------------------------------------------------------ Isot.species 1: A = 49079.07467 B = 4971.45488 C = 4514.19084 I.a = 10.29724 I.b = 101.65616 I.c = 111.95340 Isot.species 2: A = 48420.65479 B = 4837.73176 C = 4398.29583 I.a = 10.43726 I.b = 104.46611 I.c = 114.90337 Isot.species 3: A = 39639.35854 B = 4911.03136 C = 4369.66171 I.a = 12.74942 I.b = 102.90690 I.c = 115.65632 Isot.species 4: A = 39109.86688 B = 4805.98380 C = 4280.03520 I.a = 12.92203 I.b = 105.15620 I.c = 118.07824 Isot.species 5: A = 48869.00783 B = 4819.85546 C = 4387.15852 I.a = 10.34150 I.b = 104.85356 I.c = 115.19506 Isot.species 6: A = 47910.78489 B = 4948.90040 C = 4485.56781 I.a = 10.54834 I.b = 102.11945 I.c = 112.66779 Isot.species 7: A = 39671.31421 B = 4934.45117 C = 4388.58433 I.a = 12.73915 I.b = 102.41848 I.c = 115.15764 Isot.species 8: A = 39017.45824 B = 4912.81046 C = 4363.40097 I.a = 12.95264 I.b = 102.86963 I.c = 115.82227 Isot.species 9: A = 49010.61730 B = 4948.66657 C = 4494.81880 I.a = 10.31162 I.b = 102.12428 I.c = 112.43590 Isot.species 10: A = 41011.76365 B = 4865.61290 C = 4349.58102 I.a = 12.32278 I.b = 103.86749 I.c = 116.19027 Isot.species 11: A = 49073.58963 B = 4638.80762 C = 4238.18249 I.a = 10.29839 I.b = 108.94589 I.c = 119.24428 Isot.species 12: A = 33888.52603 B = 4835.18508 C = 4231.44607 I.a = 14.91298 I.b = 104.52113 I.c = 119.43411 Isot.species 13: A = 39639.59253 B = 4610.35599 C = 4130.00781 I.a = 12.74935 I.b = 109.61822 I.c = 122.36757 Isot.species 14: A = 33888.09606 B = 4528.95612 C = 3995.04104 I.a = 14.91317 I.b = 111.58841 I.c = 126.50158 Isot.species 15: A = 47230.93001 B = 4818.47308 C = 4372.40297 I.a = 10.70017 I.b = 104.88364 I.c = 115.58381 Isot.species 16: A = 48351.54942 B = 4814.08930 C = 4378.17889 I.a = 10.45218 I.b = 104.97915 I.c = 115.43133 Isot.species 17: A = 47852.62765 B = 4925.50127 C = 4465.83051 I.a = 10.56115 I.b = 102.60458 I.c = 113.16574 Isot.species 18: A = 47705.75479 B = 4796.40854 C = 4358.22593 I.a = 10.59367 I.b = 105.36613 I.c = 115.95980 Isot.species 19: A = 48205.98385 B = 4689.36487 C = 4273.63563 I.a = 10.48374 I.b = 107.77131 I.c = 118.25505 Isot.species 20: A = 48793.41985 B = 4800.47046 C = 4370.48644 I.a = 10.35752 I.b = 105.27698 I.c = 115.63450 I.obs, I.obs-calc and derivatives: 101.66212 0.00596 ... 36.645 64.666 48.449 -0.571 5.189 0.292 0.056 0.033 -0.033 0.749 -0.298 111.96118 0.00778 ... 44.725 65.516 50.201 2.296 5.166 3.430 0.066 0.034 -0.023 0.556 -0.180 104.46939 0.00328 ... 38.769 66.089 49.149 -0.544 5.117 0.267 0.055 0.033 -0.031 0.783 -0.310 114.90477 0.00140 ... 46.923 66.986 50.984 2.294 5.111 3.434 0.065 0.034 -0.021 0.585 -0.189 102.90969 0.00279 ... 35.968 66.484 48.832 -0.603 5.205 0.646 0.054 0.032 -0.067 0.724 -0.285 115.65947 0.00314 ... 45.234 67.406 50.540 2.359 5.140 6.729 0.066 0.036 -0.045 0.515 -0.164 105.15591 -0.00030 ... 37.809 67.164 49.853 -0.570 5.111 0.584 0.053 0.032 -0.063 0.754 -0.299 118.07665 -0.00159 ... 47.158 68.158 51.628 2.357 5.063 6.736 0.065 0.035 -0.042 0.540 -0.176 104.85763 0.00407 ... 37.173 66.489 51.027 -0.594 5.259 0.313 0.057 0.033 -0.034 0.766 -0.309 115.19802 0.00295 ... 45.351 67.310 52.783 2.275 5.232 3.449 0.067 0.035 -0.024 0.572 -0.189 102.11781 -0.00164 ... 36.223 65.384 48.867 -0.575 5.170 0.296 0.055 0.033 -0.032 0.746 -0.297 112.67243 0.00464 ... 44.633 66.285 50.618 2.319 5.135 3.407 0.066 0.035 -0.022 0.545 -0.177 102.42054 0.00206 ... 35.668 65.804 49.193 -0.600 5.181 0.640 0.054 0.032 -0.066 0.719 -0.286 115.16280 0.00516 ... 44.933 66.737 50.872 2.360 5.116 6.727 0.066 0.035 -0.044 0.511 -0.167 102.86436 -0.00528 ... 35.265 66.498 49.594 -0.602 5.162 0.647 0.053 0.031 -0.065 0.716 -0.285 115.82455 0.00228 ... 44.839 67.470 51.269 2.382 5.087 6.684 0.065 0.036 -0.044 0.502 -0.164 102.13051 0.00623 ... 36.951 65.313 48.088 -0.574 5.212 0.294 0.056 0.033 -0.033 0.754 -0.297 112.44001 0.00411 ... 45.036 66.150 49.876 2.295 5.189 3.430 0.067 0.035 -0.023 0.560 -0.177 103.86511 -0.00238 ... 39.270 65.544 48.701 -1.010 5.094 0.233 0.112 0.035 -0.030 0.823 -0.325 116.19185 0.00157 ... 47.731 66.518 50.721 4.503 5.131 3.474 0.130 0.033 -0.021 0.618 -0.199 108.95098 0.00509 ... 39.642 67.179 49.786 -0.550 10.173 0.273 0.054 0.065 -0.031 0.778 -0.307 119.24355 -0.00073 ... 47.714 68.041 51.552 2.314 10.131 3.414 0.064 0.068 -0.021 0.583 -0.189 104.52142 0.00029 ... 38.301 66.618 49.413 -1.068 5.092 0.517 0.109 0.034 -0.061 0.794 -0.314 119.43736 0.00324 ... 47.971 67.698 51.370 4.631 5.082 6.816 0.129 0.034 -0.042 0.574 -0.186 109.62059 0.00237 ... 38.716 68.223 50.463 -0.573 10.156 0.592 0.052 0.062 -0.062 0.751 -0.297 122.36432 -0.00325 ... 47.954 69.194 52.186 2.377 10.037 6.699 0.064 0.069 -0.041 0.539 -0.175 111.59274 0.00433 ... 41.218 69.007 50.688 -1.031 9.992 0.485 0.105 0.066 -0.058 0.821 -0.322 126.49901 -0.00257 ... 50.883 70.093 52.652 4.665 9.975 6.787 0.125 0.067 -0.038 0.599 -0.194 104.87868 -0.00496 ... 38.348 66.761 49.541 -0.547 5.101 0.270 0.054 0.033 -0.031 0.780 -0.308 115.58185 -0.00196 ... 46.842 67.714 51.379 2.317 5.082 3.411 0.065 0.034 -0.021 0.574 -0.186 104.98207 0.00292 ... 39.107 66.777 48.777 -0.546 5.141 0.269 0.055 0.034 -0.032 0.788 -0.309 115.42852 -0.00281 ... 47.265 67.660 50.650 2.293 5.134 3.433 0.065 0.034 -0.022 0.589 -0.186 102.60288 -0.00171 ... 36.526 66.056 48.506 -0.578 5.194 0.298 0.055 0.033 -0.033 0.751 -0.295 113.16701 0.00127 ... 44.940 66.945 50.291 2.318 5.159 3.407 0.066 0.035 -0.023 0.550 -0.174 105.36191 -0.00422 ... 36.738 67.256 51.486 -0.598 5.240 0.317 0.056 0.033 -0.034 0.763 -0.308 115.95922 -0.00058 ... 45.249 68.127 53.240 2.299 5.201 3.426 0.067 0.035 -0.023 0.561 -0.186 107.77279 0.00148 ... 39.342 67.975 51.784 -0.566 5.188 0.287 0.056 0.033 -0.033 0.801 -0.322 118.25157 -0.00348 ... 47.596 68.842 53.624 2.274 5.177 3.452 0.066 0.034 -0.023 0.602 -0.199 105.28150 0.00453 ... 37.460 67.093 50.665 -0.597 5.281 0.315 0.057 0.033 -0.035 0.771 -0.308 115.63363 -0.00086 ... 45.644 67.900 52.459 2.275 5.253 3.449 0.068 0.035 -0.024 0.576 -0.186 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 11: Chi-squared = 0.0004878855 ALAMDA = 0.10E+03 Constants (value,error,change): R( 2, 1) = 1.34229 +- 0.00000 0.000000 R( 6, 2) = 1.43017 +- 0.00000 0.000000 R( 7, 6) = 1.16442 +- 0.00000 0.000000 R( 3, 1) = 1.08615 +- 0.00010 0.000000 R( 4, 1) = 1.08892 +- 0.00003 0.000000 R( 5, 2) = 1.08559 +- 0.00006 0.000000 A( 3, 1, 2) = 120.61085 +- 0.00276 0.000000 A( 4, 1, 2) = 119.25366 +- 0.00485 0.000000 A( 5, 2, 1) = 122.04119 +- 0.00513 0.000000 A( 6, 2, 1) = 122.35001 +- 0.00030 0.000000 A( 7, 6, 2) = 180.37417 +- 0.00082 0.000000 ------------------------------------------------------------------------------ ITERATION 12 ------------------------------------------------------------------------------ Isot.species 1: A = 49079.06539 B = 4971.45321 C = 4514.18938 I.a = 10.29724 I.b = 101.65619 I.c = 111.95344 Isot.species 2: A = 48420.64637 B = 4837.73015 C = 4398.29443 I.a = 10.43726 I.b = 104.46614 I.c = 114.90341 Isot.species 3: A = 39639.34811 B = 4911.02958 C = 4369.66017 I.a = 12.74943 I.b = 102.90694 I.c = 115.65636 Isot.species 4: A = 39109.85696 B = 4805.98208 C = 4280.03372 I.a = 12.92204 I.b = 105.15624 I.c = 118.07828 Isot.species 5: A = 48868.99873 B = 4819.85384 C = 4387.15711 I.a = 10.34151 I.b = 104.85360 I.c = 115.19510 Isot.species 6: A = 47910.77594 B = 4948.89875 C = 4485.56637 I.a = 10.54834 I.b = 102.11949 I.c = 112.66783 Isot.species 7: A = 39671.30369 B = 4934.44938 C = 4388.58278 I.a = 12.73916 I.b = 102.41852 I.c = 115.15768 Isot.species 8: A = 39017.44806 B = 4912.80869 C = 4363.39944 I.a = 12.95264 I.b = 102.86967 I.c = 115.82231 Isot.species 9: A = 49010.60821 B = 4948.66491 C = 4494.81735 I.a = 10.31162 I.b = 102.12431 I.c = 112.43594 Isot.species 10: A = 41011.74982 B = 4865.61112 C = 4349.57944 I.a = 12.32279 I.b = 103.86753 I.c = 116.19032 Isot.species 11: A = 49073.58001 B = 4638.80586 C = 4238.18095 I.a = 10.29839 I.b = 108.94593 I.c = 119.24432 Isot.species 12: A = 33888.51268 B = 4835.18319 C = 4231.44442 I.a = 14.91299 I.b = 104.52117 I.c = 119.43416 Isot.species 13: A = 39639.58128 B = 4610.35415 C = 4130.00621 I.a = 12.74935 I.b = 109.61826 I.c = 122.36762 Isot.species 14: A = 33888.08264 B = 4528.95419 C = 3995.03935 I.a = 14.91318 I.b = 111.58846 I.c = 126.50163 Isot.species 15: A = 47230.92191 B = 4818.47149 C = 4372.40159 I.a = 10.70017 I.b = 104.88368 I.c = 115.58385 Isot.species 16: A = 48351.54118 B = 4814.08770 C = 4378.17749 I.a = 10.45218 I.b = 104.97919 I.c = 115.43137 Isot.species 17: A = 47852.61886 B = 4925.49962 C = 4465.82908 I.a = 10.56116 I.b = 102.60462 I.c = 113.16578 Isot.species 18: A = 47705.74600 B = 4796.40695 C = 4358.22455 I.a = 10.59367 I.b = 105.36617 I.c = 115.95984 Isot.species 19: A = 48205.97561 B = 4689.36331 C = 4273.63428 I.a = 10.48374 I.b = 107.77135 I.c = 118.25509 Isot.species 20: A = 48793.41095 B = 4800.46885 C = 4370.48503 I.a = 10.35753 I.b = 105.27701 I.c = 115.63454 I.obs, I.obs-calc and derivatives: 101.66212 0.00592 ... 36.645 64.666 48.449 -0.571 5.189 0.292 0.056 0.033 -0.033 0.749 -0.298 111.96118 0.00774 ... 44.725 65.516 50.201 2.296 5.166 3.430 0.066 0.034 -0.023 0.556 -0.180 104.46939 0.00325 ... 38.769 66.089 49.149 -0.544 5.117 0.267 0.055 0.033 -0.031 0.783 -0.310 114.90477 0.00136 ... 46.923 66.986 50.984 2.294 5.111 3.434 0.065 0.034 -0.021 0.585 -0.189 102.90969 0.00276 ... 35.968 66.484 48.832 -0.603 5.205 0.646 0.054 0.032 -0.067 0.724 -0.285 115.65947 0.00310 ... 45.234 67.406 50.540 2.359 5.140 6.729 0.066 0.036 -0.045 0.515 -0.164 105.15591 -0.00033 ... 37.809 67.164 49.853 -0.570 5.111 0.584 0.053 0.032 -0.063 0.754 -0.299 118.07665 -0.00163 ... 47.158 68.158 51.628 2.357 5.063 6.736 0.065 0.035 -0.042 0.540 -0.176 104.85763 0.00404 ... 37.173 66.489 51.027 -0.594 5.259 0.313 0.057 0.033 -0.034 0.766 -0.309 115.19802 0.00291 ... 45.351 67.310 52.783 2.275 5.232 3.449 0.067 0.035 -0.024 0.572 -0.189 102.11781 -0.00167 ... 36.223 65.384 48.867 -0.575 5.170 0.296 0.055 0.033 -0.032 0.746 -0.297 112.67243 0.00461 ... 44.633 66.285 50.618 2.319 5.135 3.407 0.066 0.035 -0.022 0.545 -0.177 102.42054 0.00202 ... 35.668 65.804 49.193 -0.599 5.181 0.640 0.054 0.032 -0.066 0.719 -0.286 115.16280 0.00512 ... 44.933 66.737 50.872 2.360 5.116 6.727 0.066 0.035 -0.044 0.511 -0.167 102.86436 -0.00531 ... 35.265 66.498 49.594 -0.602 5.162 0.647 0.053 0.031 -0.065 0.716 -0.285 115.82455 0.00224 ... 44.839 67.470 51.269 2.382 5.087 6.684 0.065 0.036 -0.044 0.502 -0.164 102.13051 0.00619 ... 36.951 65.313 48.088 -0.574 5.212 0.294 0.056 0.033 -0.033 0.754 -0.297 112.44001 0.00407 ... 45.036 66.150 49.876 2.295 5.189 3.430 0.067 0.035 -0.023 0.560 -0.177 103.86511 -0.00242 ... 39.270 65.544 48.701 -1.010 5.094 0.233 0.112 0.035 -0.030 0.823 -0.325 116.19185 0.00153 ... 47.731 66.518 50.721 4.503 5.131 3.474 0.130 0.033 -0.021 0.618 -0.199 108.95098 0.00505 ... 39.642 67.179 49.786 -0.550 10.173 0.273 0.054 0.065 -0.031 0.778 -0.307 119.24355 -0.00078 ... 47.714 68.041 51.552 2.314 10.131 3.414 0.064 0.068 -0.021 0.583 -0.189 104.52142 0.00025 ... 38.301 66.618 49.413 -1.068 5.092 0.517 0.109 0.034 -0.061 0.794 -0.314 119.43736 0.00320 ... 47.971 67.698 51.370 4.631 5.082 6.816 0.129 0.034 -0.042 0.574 -0.186 109.62059 0.00233 ... 38.716 68.223 50.463 -0.573 10.156 0.592 0.052 0.062 -0.062 0.751 -0.297 122.36432 -0.00330 ... 47.954 69.194 52.186 2.377 10.037 6.699 0.064 0.069 -0.041 0.539 -0.175 111.59274 0.00428 ... 41.218 69.007 50.688 -1.031 9.992 0.485 0.105 0.066 -0.058 0.821 -0.322 126.49901 -0.00262 ... 50.883 70.093 52.652 4.665 9.975 6.787 0.125 0.067 -0.038 0.599 -0.194 104.87868 -0.00500 ... 38.348 66.761 49.541 -0.547 5.101 0.270 0.054 0.033 -0.031 0.780 -0.308 115.58185 -0.00200 ... 46.842 67.714 51.379 2.317 5.082 3.411 0.065 0.034 -0.021 0.574 -0.186 104.98207 0.00289 ... 39.107 66.777 48.777 -0.546 5.141 0.269 0.055 0.034 -0.032 0.788 -0.309 115.42852 -0.00285 ... 47.265 67.660 50.650 2.293 5.134 3.433 0.065 0.034 -0.022 0.589 -0.186 102.60288 -0.00174 ... 36.526 66.056 48.506 -0.578 5.194 0.298 0.055 0.033 -0.033 0.751 -0.295 113.16701 0.00123 ... 44.940 66.945 50.291 2.318 5.159 3.407 0.066 0.035 -0.023 0.550 -0.174 105.36191 -0.00425 ... 36.738 67.256 51.486 -0.598 5.240 0.317 0.056 0.033 -0.034 0.763 -0.308 115.95922 -0.00062 ... 45.249 68.127 53.240 2.299 5.201 3.426 0.067 0.035 -0.023 0.561 -0.186 107.77279 0.00145 ... 39.342 67.975 51.784 -0.566 5.188 0.287 0.056 0.033 -0.033 0.801 -0.322 118.25157 -0.00352 ... 47.597 68.842 53.624 2.274 5.177 3.452 0.066 0.034 -0.023 0.602 -0.199 105.28150 0.00449 ... 37.460 67.093 50.665 -0.597 5.281 0.315 0.057 0.033 -0.035 0.771 -0.308 115.63363 -0.00090 ... 45.644 67.900 52.459 2.275 5.253 3.449 0.068 0.035 -0.024 0.576 -0.186 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 12: Chi-squared = 0.0004845949 ALAMDA = 0.10E+04 Constants (value,error,change): R( 2, 1) = 1.34229 +- 0.00000 0.000000 R( 6, 2) = 1.43017 +- 0.00000 0.000000 R( 7, 6) = 1.16442 +- 0.00000 0.000000 R( 3, 1) = 1.08615 +- 0.00003 0.000000 R( 4, 1) = 1.08892 +- 0.00001 0.000000 R( 5, 2) = 1.08559 +- 0.00002 0.000000 A( 3, 1, 2) = 120.61085 +- 0.00089 0.000000 A( 4, 1, 2) = 119.25366 +- 0.00156 0.000000 A( 5, 2, 1) = 122.04119 +- 0.00166 0.000000 A( 6, 2, 1) = 122.35001 +- 0.00010 0.000000 A( 7, 6, 2) = 180.37417 +- 0.00026 0.000000 ------------------------------------------------------------------------------ ITERATION 13 ------------------------------------------------------------------------------ Isot.species 1: A = 49079.06432 B = 4971.45303 C = 4514.18922 I.a = 10.29724 I.b = 101.65620 I.c = 111.95344 Isot.species 2: A = 48420.64539 B = 4837.72998 C = 4398.29428 I.a = 10.43726 I.b = 104.46615 I.c = 114.90341 Isot.species 3: A = 39639.34692 B = 4911.02938 C = 4369.66000 I.a = 12.74943 I.b = 102.90694 I.c = 115.65637 Isot.species 4: A = 39109.85582 B = 4805.98190 C = 4280.03356 I.a = 12.92204 I.b = 105.15625 I.c = 118.07828 Isot.species 5: A = 48868.99768 B = 4819.85367 C = 4387.15696 I.a = 10.34151 I.b = 104.85360 I.c = 115.19511 Isot.species 6: A = 47910.77490 B = 4948.89857 C = 4485.56622 I.a = 10.54834 I.b = 102.11949 I.c = 112.66783 Isot.species 7: A = 39671.30249 B = 4934.44919 C = 4388.58261 I.a = 12.73916 I.b = 102.41853 I.c = 115.15768 Isot.species 8: A = 39017.44690 B = 4912.80849 C = 4363.39928 I.a = 12.95264 I.b = 102.86967 I.c = 115.82232 Isot.species 9: A = 49010.60716 B = 4948.66473 C = 4494.81719 I.a = 10.31163 I.b = 102.12432 I.c = 112.43594 Isot.species 10: A = 41011.74824 B = 4865.61093 C = 4349.57927 I.a = 12.32279 I.b = 103.86753 I.c = 116.19032 Isot.species 11: A = 49073.57890 B = 4638.80567 C = 4238.18078 I.a = 10.29839 I.b = 108.94593 I.c = 119.24433 Isot.species 12: A = 33888.51117 B = 4835.18299 C = 4231.44424 I.a = 14.91299 I.b = 104.52118 I.c = 119.43417 Isot.species 13: A = 39639.58000 B = 4610.35395 C = 4130.00603 I.a = 12.74935 I.b = 109.61827 I.c = 122.36762 Isot.species 14: A = 33888.08113 B = 4528.95399 C = 3995.03917 I.a = 14.91318 I.b = 111.58846 I.c = 126.50164 Isot.species 15: A = 47230.92097 B = 4818.47131 C = 4372.40144 I.a = 10.70017 I.b = 104.88368 I.c = 115.58385 Isot.species 16: A = 48351.54023 B = 4814.08753 C = 4378.17734 I.a = 10.45218 I.b = 104.97919 I.c = 115.43137 Isot.species 17: A = 47852.61784 B = 4925.49945 C = 4465.82892 I.a = 10.56116 I.b = 102.60462 I.c = 113.16578 Isot.species 18: A = 47705.74498 B = 4796.40678 C = 4358.22439 I.a = 10.59367 I.b = 105.36617 I.c = 115.95984 Isot.species 19: A = 48205.97465 B = 4689.36314 C = 4273.63413 I.a = 10.48374 I.b = 107.77135 I.c = 118.25510 Isot.species 20: A = 48793.40991 B = 4800.46868 C = 4370.48488 I.a = 10.35753 I.b = 105.27701 I.c = 115.63454 I.obs, I.obs-calc and derivatives: 101.66212 0.00592 ... 36.645 64.666 48.449 -0.571 5.189 0.292 0.056 0.033 -0.033 0.749 -0.298 111.96118 0.00774 ... 44.725 65.516 50.201 2.296 5.166 3.430 0.066 0.034 -0.023 0.556 -0.180 104.46939 0.00324 ... 38.769 66.089 49.149 -0.544 5.117 0.267 0.055 0.033 -0.031 0.783 -0.310 114.90477 0.00136 ... 46.923 66.986 50.984 2.294 5.111 3.434 0.065 0.034 -0.021 0.585 -0.189 102.90969 0.00275 ... 35.968 66.484 48.832 -0.603 5.205 0.646 0.054 0.032 -0.067 0.724 -0.285 115.65947 0.00310 ... 45.234 67.406 50.540 2.359 5.140 6.729 0.066 0.036 -0.045 0.515 -0.164 105.15591 -0.00034 ... 37.809 67.164 49.853 -0.570 5.111 0.584 0.053 0.032 -0.063 0.754 -0.299 118.07665 -0.00163 ... 47.158 68.158 51.628 2.357 5.063 6.736 0.065 0.035 -0.042 0.540 -0.176 104.85763 0.00403 ... 37.173 66.489 51.027 -0.594 5.259 0.313 0.057 0.033 -0.034 0.766 -0.309 115.19802 0.00291 ... 45.351 67.310 52.783 2.275 5.232 3.449 0.067 0.035 -0.024 0.572 -0.189 102.11781 -0.00168 ... 36.223 65.384 48.867 -0.575 5.170 0.296 0.055 0.033 -0.032 0.746 -0.297 112.67243 0.00460 ... 44.633 66.285 50.618 2.319 5.135 3.407 0.066 0.035 -0.022 0.545 -0.177 102.42054 0.00202 ... 35.668 65.804 49.193 -0.599 5.181 0.640 0.054 0.032 -0.066 0.719 -0.286 115.16280 0.00511 ... 44.933 66.737 50.872 2.360 5.116 6.727 0.066 0.035 -0.044 0.511 -0.167 102.86436 -0.00532 ... 35.265 66.498 49.594 -0.602 5.162 0.647 0.053 0.031 -0.065 0.716 -0.285 115.82455 0.00224 ... 44.839 67.470 51.269 2.382 5.087 6.684 0.065 0.036 -0.044 0.502 -0.164 102.13051 0.00619 ... 36.951 65.313 48.088 -0.574 5.212 0.294 0.056 0.033 -0.033 0.754 -0.297 112.44001 0.00407 ... 45.036 66.150 49.876 2.295 5.189 3.430 0.067 0.035 -0.023 0.560 -0.177 103.86511 -0.00242 ... 39.270 65.544 48.701 -1.010 5.094 0.233 0.112 0.035 -0.030 0.823 -0.325 116.19185 0.00153 ... 47.731 66.518 50.721 4.503 5.131 3.474 0.130 0.033 -0.021 0.618 -0.199 108.95098 0.00504 ... 39.642 67.179 49.786 -0.550 10.173 0.273 0.054 0.065 -0.031 0.778 -0.307 119.24355 -0.00078 ... 47.714 68.041 51.552 2.314 10.131 3.414 0.064 0.068 -0.021 0.583 -0.189 104.52142 0.00024 ... 38.301 66.618 49.413 -1.068 5.092 0.517 0.109 0.034 -0.061 0.794 -0.314 119.43736 0.00319 ... 47.971 67.698 51.370 4.631 5.082 6.816 0.129 0.034 -0.042 0.574 -0.186 109.62059 0.00232 ... 38.716 68.223 50.463 -0.573 10.156 0.592 0.052 0.062 -0.062 0.751 -0.297 122.36432 -0.00330 ... 47.954 69.194 52.186 2.377 10.037 6.699 0.064 0.069 -0.041 0.539 -0.175 111.59274 0.00428 ... 41.218 69.007 50.688 -1.031 9.992 0.485 0.105 0.066 -0.058 0.821 -0.322 126.49901 -0.00263 ... 50.883 70.093 52.652 4.665 9.975 6.787 0.125 0.067 -0.038 0.599 -0.194 104.87868 -0.00500 ... 38.348 66.761 49.541 -0.547 5.101 0.270 0.054 0.033 -0.031 0.780 -0.308 115.58185 -0.00200 ... 46.842 67.714 51.379 2.317 5.082 3.411 0.065 0.034 -0.021 0.574 -0.186 104.98207 0.00288 ... 39.107 66.777 48.777 -0.546 5.141 0.269 0.055 0.034 -0.032 0.788 -0.309 115.42852 -0.00285 ... 47.265 67.660 50.650 2.293 5.134 3.433 0.065 0.034 -0.022 0.589 -0.186 102.60288 -0.00175 ... 36.526 66.056 48.506 -0.578 5.194 0.298 0.055 0.033 -0.033 0.751 -0.295 113.16701 0.00123 ... 44.940 66.945 50.291 2.318 5.159 3.407 0.066 0.035 -0.023 0.550 -0.174 105.36191 -0.00426 ... 36.738 67.256 51.486 -0.598 5.240 0.317 0.056 0.033 -0.034 0.763 -0.308 115.95922 -0.00062 ... 45.249 68.127 53.240 2.299 5.201 3.426 0.067 0.035 -0.023 0.561 -0.186 107.77279 0.00144 ... 39.342 67.975 51.784 -0.566 5.188 0.287 0.056 0.033 -0.033 0.801 -0.322 118.25157 -0.00352 ... 47.597 68.842 53.624 2.274 5.177 3.452 0.066 0.034 -0.023 0.602 -0.199 105.28150 0.00449 ... 37.460 67.093 50.665 -0.597 5.281 0.315 0.057 0.033 -0.035 0.771 -0.308 115.63363 -0.00091 ... 45.644 67.900 52.459 2.275 5.253 3.449 0.068 0.035 -0.024 0.576 -0.186 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 13: Chi-squared = 0.0004842455 ALAMDA = 0.10E+05 Constants (value,error,change): R( 2, 1) = 1.34229 +- 0.00000 0.000000 R( 6, 2) = 1.43017 +- 0.00000 0.000000 R( 7, 6) = 1.16442 +- 0.00000 0.000000 R( 3, 1) = 1.08615 +- 0.00001 0.000000 R( 4, 1) = 1.08892 +- 0.00000 0.000000 R( 5, 2) = 1.08559 +- 0.00001 0.000000 A( 3, 1, 2) = 120.61085 +- 0.00028 0.000000 A( 4, 1, 2) = 119.25366 +- 0.00050 0.000000 A( 5, 2, 1) = 122.04119 +- 0.00053 0.000000 A( 6, 2, 1) = 122.35001 +- 0.00003 0.000000 A( 7, 6, 2) = 180.37417 +- 0.00008 0.000000 ------------------------------------------------------------------------------ ITERATION 14 ------------------------------------------------------------------------------ Isot.species 1: A = 49079.06421 B = 4971.45301 C = 4514.18921 I.a = 10.29724 I.b = 101.65620 I.c = 111.95344 Isot.species 2: A = 48420.64529 B = 4837.72996 C = 4398.29426 I.a = 10.43726 I.b = 104.46615 I.c = 114.90341 Isot.species 3: A = 39639.34680 B = 4911.02936 C = 4369.65999 I.a = 12.74943 I.b = 102.90694 I.c = 115.65637 Isot.species 4: A = 39109.85571 B = 4805.98188 C = 4280.03354 I.a = 12.92204 I.b = 105.15625 I.c = 118.07828 Isot.species 5: A = 48868.99757 B = 4819.85365 C = 4387.15694 I.a = 10.34151 I.b = 104.85360 I.c = 115.19511 Isot.species 6: A = 47910.77480 B = 4948.89856 C = 4485.56620 I.a = 10.54834 I.b = 102.11949 I.c = 112.66783 Isot.species 7: A = 39671.30237 B = 4934.44917 C = 4388.58260 I.a = 12.73916 I.b = 102.41853 I.c = 115.15768 Isot.species 8: A = 39017.44678 B = 4912.80848 C = 4363.39926 I.a = 12.95264 I.b = 102.86967 I.c = 115.82232 Isot.species 9: A = 49010.60706 B = 4948.66471 C = 4494.81718 I.a = 10.31163 I.b = 102.12432 I.c = 112.43594 Isot.species 10: A = 41011.74809 B = 4865.61091 C = 4349.57925 I.a = 12.32279 I.b = 103.86753 I.c = 116.19032 Isot.species 11: A = 49073.57879 B = 4638.80565 C = 4238.18077 I.a = 10.29839 I.b = 108.94593 I.c = 119.24433 Isot.species 12: A = 33888.51102 B = 4835.18297 C = 4231.44423 I.a = 14.91299 I.b = 104.52118 I.c = 119.43417 Isot.species 13: A = 39639.57988 B = 4610.35393 C = 4130.00601 I.a = 12.74935 I.b = 109.61827 I.c = 122.36762 Isot.species 14: A = 33888.08098 B = 4528.95396 C = 3995.03915 I.a = 14.91318 I.b = 111.58846 I.c = 126.50164 Isot.species 15: A = 47230.92088 B = 4818.47130 C = 4372.40143 I.a = 10.70017 I.b = 104.88368 I.c = 115.58385 Isot.species 16: A = 48351.54013 B = 4814.08751 C = 4378.17733 I.a = 10.45218 I.b = 104.97919 I.c = 115.43137 Isot.species 17: A = 47852.61774 B = 4925.49943 C = 4465.82891 I.a = 10.56116 I.b = 102.60462 I.c = 113.16578 Isot.species 18: A = 47705.74488 B = 4796.40676 C = 4358.22438 I.a = 10.59367 I.b = 105.36617 I.c = 115.95984 Isot.species 19: A = 48205.97456 B = 4689.36313 C = 4273.63411 I.a = 10.48374 I.b = 107.77135 I.c = 118.25510 Isot.species 20: A = 48793.40981 B = 4800.46866 C = 4370.48487 I.a = 10.35753 I.b = 105.27701 I.c = 115.63454 I.obs, I.obs-calc and derivatives: 101.66212 0.00592 ... 36.645 64.666 48.449 -0.571 5.189 0.292 0.056 0.033 -0.033 0.749 -0.298 111.96118 0.00774 ... 44.725 65.516 50.201 2.296 5.166 3.430 0.066 0.034 -0.023 0.556 -0.180 104.46939 0.00324 ... 38.769 66.089 49.149 -0.544 5.117 0.267 0.055 0.033 -0.031 0.783 -0.310 114.90477 0.00136 ... 46.923 66.986 50.984 2.294 5.111 3.434 0.065 0.034 -0.021 0.585 -0.189 102.90969 0.00275 ... 35.968 66.484 48.832 -0.603 5.205 0.646 0.054 0.032 -0.067 0.724 -0.285 115.65947 0.00310 ... 45.234 67.406 50.540 2.359 5.140 6.729 0.066 0.036 -0.045 0.515 -0.164 105.15591 -0.00034 ... 37.809 67.164 49.853 -0.570 5.111 0.584 0.053 0.032 -0.063 0.754 -0.299 118.07665 -0.00163 ... 47.158 68.158 51.628 2.357 5.063 6.736 0.065 0.035 -0.042 0.540 -0.176 104.85763 0.00403 ... 37.173 66.489 51.027 -0.594 5.259 0.313 0.057 0.033 -0.034 0.766 -0.309 115.19802 0.00291 ... 45.351 67.310 52.783 2.275 5.232 3.449 0.067 0.035 -0.024 0.572 -0.189 102.11781 -0.00168 ... 36.223 65.384 48.867 -0.575 5.170 0.296 0.055 0.033 -0.032 0.746 -0.297 112.67243 0.00460 ... 44.633 66.285 50.618 2.319 5.135 3.407 0.066 0.035 -0.022 0.545 -0.177 102.42054 0.00202 ... 35.668 65.804 49.193 -0.599 5.181 0.640 0.054 0.032 -0.066 0.719 -0.286 115.16280 0.00511 ... 44.933 66.737 50.872 2.360 5.116 6.727 0.066 0.035 -0.044 0.511 -0.167 102.86436 -0.00532 ... 35.265 66.498 49.594 -0.602 5.162 0.647 0.053 0.031 -0.065 0.716 -0.285 115.82455 0.00224 ... 44.839 67.470 51.269 2.382 5.087 6.684 0.065 0.036 -0.044 0.502 -0.164 102.13051 0.00619 ... 36.951 65.313 48.088 -0.574 5.212 0.294 0.056 0.033 -0.033 0.754 -0.297 112.44001 0.00407 ... 45.036 66.150 49.876 2.295 5.189 3.430 0.067 0.035 -0.023 0.560 -0.177 103.86511 -0.00242 ... 39.270 65.544 48.701 -1.010 5.094 0.233 0.112 0.035 -0.030 0.823 -0.325 116.19185 0.00153 ... 47.731 66.518 50.721 4.503 5.131 3.474 0.130 0.033 -0.021 0.618 -0.199 108.95098 0.00504 ... 39.642 67.179 49.786 -0.550 10.173 0.273 0.054 0.065 -0.031 0.778 -0.307 119.24355 -0.00078 ... 47.714 68.041 51.552 2.314 10.131 3.414 0.064 0.068 -0.021 0.583 -0.189 104.52142 0.00024 ... 38.301 66.618 49.413 -1.068 5.092 0.517 0.109 0.034 -0.061 0.794 -0.314 119.43736 0.00319 ... 47.971 67.698 51.370 4.631 5.082 6.816 0.129 0.034 -0.042 0.574 -0.186 109.62059 0.00232 ... 38.716 68.223 50.463 -0.573 10.156 0.592 0.052 0.062 -0.062 0.751 -0.297 122.36432 -0.00330 ... 47.954 69.194 52.186 2.377 10.037 6.699 0.064 0.069 -0.041 0.539 -0.175 111.59274 0.00428 ... 41.218 69.007 50.688 -1.031 9.992 0.485 0.105 0.066 -0.058 0.821 -0.322 126.49901 -0.00263 ... 50.883 70.093 52.652 4.665 9.975 6.787 0.125 0.067 -0.038 0.599 -0.194 104.87868 -0.00500 ... 38.348 66.761 49.541 -0.547 5.101 0.270 0.054 0.033 -0.031 0.780 -0.308 115.58185 -0.00200 ... 46.842 67.714 51.379 2.317 5.082 3.411 0.065 0.034 -0.021 0.574 -0.186 104.98207 0.00288 ... 39.107 66.777 48.777 -0.546 5.141 0.269 0.055 0.034 -0.032 0.788 -0.309 115.42852 -0.00285 ... 47.265 67.660 50.650 2.293 5.134 3.433 0.065 0.034 -0.022 0.589 -0.186 102.60288 -0.00175 ... 36.526 66.056 48.506 -0.578 5.194 0.298 0.055 0.033 -0.033 0.751 -0.295 113.16701 0.00123 ... 44.940 66.945 50.291 2.318 5.159 3.407 0.066 0.035 -0.023 0.550 -0.174 105.36191 -0.00426 ... 36.738 67.256 51.486 -0.598 5.240 0.317 0.056 0.033 -0.034 0.763 -0.308 115.95922 -0.00062 ... 45.249 68.127 53.240 2.299 5.201 3.426 0.067 0.035 -0.023 0.561 -0.186 107.77279 0.00144 ... 39.342 67.975 51.784 -0.566 5.188 0.287 0.056 0.033 -0.033 0.801 -0.322 118.25157 -0.00352 ... 47.597 68.842 53.624 2.274 5.177 3.452 0.066 0.034 -0.023 0.602 -0.199 105.28150 0.00449 ... 37.460 67.093 50.665 -0.597 5.281 0.315 0.057 0.033 -0.035 0.771 -0.308 115.63363 -0.00091 ... 45.644 67.900 52.459 2.275 5.253 3.449 0.068 0.035 -0.024 0.576 -0.186 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 14: Chi-squared = 0.0004842104 ALAMDA = 0.10E+06 Constants (value,error,change): R( 2, 1) = 1.34229 +- 0.00000 0.000000 R( 6, 2) = 1.43017 +- 0.00000 0.000000 R( 7, 6) = 1.16442 +- 0.00000 0.000000 R( 3, 1) = 1.08615 +- 0.00000 0.000000 R( 4, 1) = 1.08892 +- 0.00000 0.000000 R( 5, 2) = 1.08559 +- 0.00000 0.000000 A( 3, 1, 2) = 120.61085 +- 0.00009 0.000000 A( 4, 1, 2) = 119.25366 +- 0.00016 0.000000 A( 5, 2, 1) = 122.04119 +- 0.00017 0.000000 A( 6, 2, 1) = 122.35001 +- 0.00001 0.000000 A( 7, 6, 2) = 180.37417 +- 0.00003 0.000000 ------------------------------------------------------------------------------ ITERATION 15 ------------------------------------------------------------------------------ Isot.species 1: A = 49079.06420 B = 4971.45301 C = 4514.18921 I.a = 10.29724 I.b = 101.65620 I.c = 111.95344 Isot.species 2: A = 48420.64528 B = 4837.72996 C = 4398.29426 I.a = 10.43726 I.b = 104.46615 I.c = 114.90341 Isot.species 3: A = 39639.34679 B = 4911.02936 C = 4369.65999 I.a = 12.74943 I.b = 102.90694 I.c = 115.65637 Isot.species 4: A = 39109.85570 B = 4805.98188 C = 4280.03354 I.a = 12.92204 I.b = 105.15625 I.c = 118.07828 Isot.species 5: A = 48868.99756 B = 4819.85365 C = 4387.15694 I.a = 10.34151 I.b = 104.85360 I.c = 115.19511 Isot.species 6: A = 47910.77479 B = 4948.89855 C = 4485.56620 I.a = 10.54834 I.b = 102.11949 I.c = 112.66783 Isot.species 7: A = 39671.30236 B = 4934.44916 C = 4388.58259 I.a = 12.73916 I.b = 102.41853 I.c = 115.15768 Isot.species 8: A = 39017.44677 B = 4912.80847 C = 4363.39926 I.a = 12.95264 I.b = 102.86967 I.c = 115.82232 Isot.species 9: A = 49010.60705 B = 4948.66471 C = 4494.81717 I.a = 10.31163 I.b = 102.12432 I.c = 112.43594 Isot.species 10: A = 41011.74807 B = 4865.61091 C = 4349.57925 I.a = 12.32279 I.b = 103.86753 I.c = 116.19032 Isot.species 11: A = 49073.57878 B = 4638.80565 C = 4238.18077 I.a = 10.29839 I.b = 108.94593 I.c = 119.24433 Isot.species 12: A = 33888.51101 B = 4835.18297 C = 4231.44422 I.a = 14.91299 I.b = 104.52118 I.c = 119.43417 Isot.species 13: A = 39639.57986 B = 4610.35393 C = 4130.00601 I.a = 12.74935 I.b = 109.61827 I.c = 122.36762 Isot.species 14: A = 33888.08096 B = 4528.95396 C = 3995.03915 I.a = 14.91318 I.b = 111.58846 I.c = 126.50164 Isot.species 15: A = 47230.92087 B = 4818.47129 C = 4372.40142 I.a = 10.70017 I.b = 104.88368 I.c = 115.58385 Isot.species 16: A = 48351.54012 B = 4814.08751 C = 4378.17733 I.a = 10.45218 I.b = 104.97919 I.c = 115.43137 Isot.species 17: A = 47852.61773 B = 4925.49943 C = 4465.82891 I.a = 10.56116 I.b = 102.60462 I.c = 113.16578 Isot.species 18: A = 47705.74487 B = 4796.40676 C = 4358.22438 I.a = 10.59367 I.b = 105.36617 I.c = 115.95984 Isot.species 19: A = 48205.97455 B = 4689.36313 C = 4273.63411 I.a = 10.48374 I.b = 107.77135 I.c = 118.25510 Isot.species 20: A = 48793.40980 B = 4800.46866 C = 4370.48486 I.a = 10.35753 I.b = 105.27701 I.c = 115.63454 I.obs, I.obs-calc and derivatives: 101.66212 0.00592 ... 36.645 64.666 48.449 -0.571 5.189 0.292 0.056 0.033 -0.033 0.749 -0.298 111.96118 0.00774 ... 44.725 65.516 50.201 2.296 5.166 3.430 0.066 0.034 -0.023 0.556 -0.180 104.46939 0.00324 ... 38.769 66.089 49.149 -0.544 5.117 0.267 0.055 0.033 -0.031 0.783 -0.310 114.90477 0.00136 ... 46.923 66.986 50.984 2.294 5.111 3.434 0.065 0.034 -0.021 0.585 -0.189 102.90969 0.00275 ... 35.968 66.484 48.832 -0.603 5.205 0.646 0.054 0.032 -0.067 0.724 -0.285 115.65947 0.00310 ... 45.234 67.406 50.540 2.359 5.140 6.729 0.066 0.036 -0.045 0.515 -0.164 105.15591 -0.00034 ... 37.809 67.164 49.853 -0.570 5.111 0.584 0.053 0.032 -0.063 0.754 -0.299 118.07665 -0.00163 ... 47.158 68.158 51.628 2.357 5.063 6.736 0.065 0.035 -0.042 0.540 -0.176 104.85763 0.00403 ... 37.173 66.489 51.027 -0.594 5.259 0.313 0.057 0.033 -0.034 0.766 -0.309 115.19802 0.00291 ... 45.351 67.310 52.783 2.275 5.232 3.449 0.067 0.035 -0.024 0.572 -0.189 102.11781 -0.00168 ... 36.223 65.384 48.867 -0.575 5.170 0.296 0.055 0.033 -0.032 0.746 -0.297 112.67243 0.00460 ... 44.633 66.285 50.618 2.319 5.135 3.407 0.066 0.035 -0.022 0.545 -0.177 102.42054 0.00202 ... 35.668 65.804 49.193 -0.599 5.181 0.640 0.054 0.032 -0.066 0.719 -0.286 115.16280 0.00511 ... 44.933 66.737 50.872 2.360 5.116 6.727 0.066 0.035 -0.044 0.511 -0.167 102.86436 -0.00532 ... 35.265 66.498 49.594 -0.602 5.162 0.647 0.053 0.031 -0.065 0.716 -0.285 115.82455 0.00224 ... 44.839 67.470 51.269 2.382 5.087 6.684 0.065 0.036 -0.044 0.502 -0.164 102.13051 0.00619 ... 36.951 65.313 48.088 -0.574 5.212 0.294 0.056 0.033 -0.033 0.754 -0.297 112.44001 0.00407 ... 45.036 66.150 49.876 2.295 5.189 3.430 0.067 0.035 -0.023 0.560 -0.177 103.86511 -0.00242 ... 39.270 65.544 48.701 -1.010 5.094 0.233 0.112 0.035 -0.030 0.823 -0.325 116.19185 0.00153 ... 47.731 66.518 50.721 4.503 5.131 3.474 0.130 0.033 -0.021 0.618 -0.199 108.95098 0.00504 ... 39.642 67.179 49.786 -0.550 10.173 0.273 0.054 0.065 -0.031 0.778 -0.307 119.24355 -0.00078 ... 47.714 68.041 51.552 2.314 10.131 3.414 0.064 0.068 -0.021 0.583 -0.189 104.52142 0.00024 ... 38.301 66.618 49.413 -1.068 5.092 0.517 0.109 0.034 -0.061 0.794 -0.314 119.43736 0.00319 ... 47.971 67.698 51.370 4.631 5.082 6.816 0.129 0.034 -0.042 0.574 -0.186 109.62059 0.00232 ... 38.716 68.223 50.463 -0.573 10.156 0.592 0.052 0.062 -0.062 0.751 -0.297 122.36432 -0.00330 ... 47.954 69.194 52.186 2.377 10.037 6.699 0.064 0.069 -0.041 0.539 -0.175 111.59274 0.00428 ... 41.218 69.007 50.688 -1.031 9.992 0.485 0.105 0.066 -0.058 0.821 -0.322 126.49901 -0.00263 ... 50.883 70.093 52.652 4.665 9.975 6.787 0.125 0.067 -0.038 0.599 -0.194 104.87868 -0.00500 ... 38.348 66.761 49.541 -0.547 5.101 0.270 0.054 0.033 -0.031 0.780 -0.308 115.58185 -0.00200 ... 46.842 67.714 51.379 2.317 5.082 3.411 0.065 0.034 -0.021 0.574 -0.186 104.98207 0.00288 ... 39.107 66.777 48.777 -0.546 5.141 0.269 0.055 0.034 -0.032 0.788 -0.309 115.42852 -0.00285 ... 47.265 67.660 50.650 2.293 5.134 3.433 0.065 0.034 -0.022 0.589 -0.186 102.60288 -0.00175 ... 36.526 66.056 48.506 -0.578 5.194 0.298 0.055 0.033 -0.033 0.751 -0.295 113.16701 0.00123 ... 44.940 66.945 50.291 2.318 5.159 3.407 0.066 0.035 -0.023 0.550 -0.174 105.36191 -0.00426 ... 36.738 67.256 51.486 -0.598 5.240 0.317 0.056 0.033 -0.034 0.763 -0.308 115.95922 -0.00062 ... 45.249 68.127 53.240 2.299 5.201 3.426 0.067 0.035 -0.023 0.561 -0.186 107.77279 0.00144 ... 39.342 67.975 51.784 -0.566 5.188 0.287 0.056 0.033 -0.033 0.801 -0.322 118.25157 -0.00352 ... 47.597 68.842 53.624 2.274 5.177 3.452 0.066 0.034 -0.023 0.602 -0.199 105.28150 0.00449 ... 37.460 67.093 50.665 -0.597 5.281 0.315 0.057 0.033 -0.035 0.771 -0.308 115.63363 -0.00091 ... 45.644 67.900 52.459 2.275 5.253 3.449 0.068 0.035 -0.024 0.576 -0.186 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 15: Chi-squared = 0.0004842069 ALAMDA = 0.10E+07 Constants (value,error,change): R( 2, 1) = 1.34229 +- 0.00000 0.000000 R( 6, 2) = 1.43017 +- 0.00000 0.000000 R( 7, 6) = 1.16442 +- 0.00000 0.000000 R( 3, 1) = 1.08615 +- 0.00000 0.000000 R( 4, 1) = 1.08892 +- 0.00000 0.000000 R( 5, 2) = 1.08559 +- 0.00000 0.000000 A( 3, 1, 2) = 120.61085 +- 0.00003 0.000000 A( 4, 1, 2) = 119.25366 +- 0.00005 0.000000 A( 5, 2, 1) = 122.04119 +- 0.00005 0.000000 A( 6, 2, 1) = 122.35001 +- 0.00000 0.000000 A( 7, 6, 2) = 180.37417 +- 0.00001 0.000000 ------------------------------------------------------------------------------ ITERATION 16 ------------------------------------------------------------------------------ Isot.species 1: A = 49079.06420 B = 4971.45301 C = 4514.18921 I.a = 10.29724 I.b = 101.65620 I.c = 111.95344 Isot.species 2: A = 48420.64528 B = 4837.72996 C = 4398.29426 I.a = 10.43726 I.b = 104.46615 I.c = 114.90341 Isot.species 3: A = 39639.34679 B = 4911.02936 C = 4369.65998 I.a = 12.74943 I.b = 102.90694 I.c = 115.65637 Isot.species 4: A = 39109.85570 B = 4805.98187 C = 4280.03354 I.a = 12.92204 I.b = 105.15625 I.c = 118.07828 Isot.species 5: A = 48868.99756 B = 4819.85365 C = 4387.15694 I.a = 10.34151 I.b = 104.85360 I.c = 115.19511 Isot.species 6: A = 47910.77479 B = 4948.89855 C = 4485.56620 I.a = 10.54834 I.b = 102.11949 I.c = 112.66783 Isot.species 7: A = 39671.30236 B = 4934.44916 C = 4388.58259 I.a = 12.73916 I.b = 102.41853 I.c = 115.15768 Isot.species 8: A = 39017.44677 B = 4912.80847 C = 4363.39926 I.a = 12.95264 I.b = 102.86967 I.c = 115.82232 Isot.species 9: A = 49010.60704 B = 4948.66471 C = 4494.81717 I.a = 10.31163 I.b = 102.12432 I.c = 112.43594 Isot.species 10: A = 41011.74807 B = 4865.61091 C = 4349.57925 I.a = 12.32279 I.b = 103.86753 I.c = 116.19032 Isot.species 11: A = 49073.57878 B = 4638.80565 C = 4238.18077 I.a = 10.29839 I.b = 108.94593 I.c = 119.24433 Isot.species 12: A = 33888.51100 B = 4835.18297 C = 4231.44422 I.a = 14.91299 I.b = 104.52118 I.c = 119.43417 Isot.species 13: A = 39639.57986 B = 4610.35393 C = 4130.00601 I.a = 12.74935 I.b = 109.61827 I.c = 122.36762 Isot.species 14: A = 33888.08096 B = 4528.95396 C = 3995.03915 I.a = 14.91318 I.b = 111.58846 I.c = 126.50164 Isot.species 15: A = 47230.92087 B = 4818.47129 C = 4372.40142 I.a = 10.70017 I.b = 104.88368 I.c = 115.58385 Isot.species 16: A = 48351.54012 B = 4814.08751 C = 4378.17733 I.a = 10.45218 I.b = 104.97919 I.c = 115.43137 Isot.species 17: A = 47852.61773 B = 4925.49943 C = 4465.82891 I.a = 10.56116 I.b = 102.60462 I.c = 113.16578 Isot.species 18: A = 47705.74486 B = 4796.40676 C = 4358.22438 I.a = 10.59367 I.b = 105.36617 I.c = 115.95984 Isot.species 19: A = 48205.97454 B = 4689.36313 C = 4273.63411 I.a = 10.48374 I.b = 107.77135 I.c = 118.25510 Isot.species 20: A = 48793.40980 B = 4800.46866 C = 4370.48486 I.a = 10.35753 I.b = 105.27701 I.c = 115.63454 I.obs, I.obs-calc and derivatives: 101.66212 0.00592 ... 36.645 64.666 48.449 -0.571 5.189 0.292 0.056 0.033 -0.033 0.749 -0.298 111.96118 0.00774 ... 44.725 65.516 50.201 2.296 5.166 3.430 0.066 0.034 -0.023 0.556 -0.180 104.46939 0.00324 ... 38.769 66.089 49.149 -0.544 5.117 0.267 0.055 0.033 -0.031 0.783 -0.310 114.90477 0.00136 ... 46.923 66.986 50.984 2.294 5.111 3.434 0.065 0.034 -0.021 0.585 -0.189 102.90969 0.00275 ... 35.968 66.484 48.832 -0.603 5.205 0.646 0.054 0.032 -0.067 0.724 -0.285 115.65947 0.00310 ... 45.234 67.406 50.540 2.359 5.140 6.729 0.066 0.036 -0.045 0.515 -0.164 105.15591 -0.00034 ... 37.809 67.164 49.853 -0.570 5.111 0.584 0.053 0.032 -0.063 0.754 -0.299 118.07665 -0.00163 ... 47.158 68.158 51.628 2.357 5.063 6.736 0.065 0.035 -0.042 0.540 -0.176 104.85763 0.00403 ... 37.173 66.489 51.027 -0.594 5.259 0.313 0.057 0.033 -0.034 0.766 -0.309 115.19802 0.00291 ... 45.351 67.310 52.783 2.275 5.232 3.449 0.067 0.035 -0.024 0.572 -0.189 102.11781 -0.00168 ... 36.223 65.384 48.867 -0.575 5.170 0.296 0.055 0.033 -0.032 0.746 -0.297 112.67243 0.00460 ... 44.633 66.285 50.618 2.319 5.135 3.407 0.066 0.035 -0.022 0.545 -0.177 102.42054 0.00202 ... 35.668 65.804 49.193 -0.599 5.181 0.640 0.054 0.032 -0.066 0.719 -0.286 115.16280 0.00511 ... 44.933 66.737 50.872 2.360 5.116 6.727 0.066 0.035 -0.044 0.511 -0.167 102.86436 -0.00532 ... 35.265 66.498 49.594 -0.602 5.162 0.647 0.053 0.031 -0.065 0.716 -0.285 115.82455 0.00224 ... 44.839 67.470 51.269 2.382 5.087 6.684 0.065 0.036 -0.044 0.502 -0.164 102.13051 0.00619 ... 36.951 65.313 48.088 -0.574 5.212 0.294 0.056 0.033 -0.033 0.754 -0.297 112.44001 0.00407 ... 45.036 66.150 49.876 2.295 5.189 3.430 0.067 0.035 -0.023 0.560 -0.177 103.86511 -0.00242 ... 39.270 65.544 48.701 -1.010 5.094 0.233 0.112 0.035 -0.030 0.823 -0.325 116.19185 0.00153 ... 47.731 66.518 50.721 4.503 5.131 3.474 0.130 0.033 -0.021 0.618 -0.199 108.95098 0.00504 ... 39.642 67.179 49.786 -0.550 10.173 0.273 0.054 0.065 -0.031 0.778 -0.307 119.24355 -0.00078 ... 47.714 68.041 51.552 2.314 10.131 3.414 0.064 0.068 -0.021 0.583 -0.189 104.52142 0.00024 ... 38.301 66.618 49.413 -1.068 5.092 0.517 0.109 0.034 -0.061 0.794 -0.314 119.43736 0.00319 ... 47.971 67.698 51.370 4.631 5.082 6.816 0.129 0.034 -0.042 0.574 -0.186 109.62059 0.00232 ... 38.716 68.223 50.463 -0.573 10.156 0.592 0.052 0.062 -0.062 0.751 -0.297 122.36432 -0.00330 ... 47.954 69.194 52.186 2.377 10.037 6.699 0.064 0.069 -0.041 0.539 -0.175 111.59274 0.00428 ... 41.218 69.007 50.688 -1.031 9.992 0.485 0.105 0.066 -0.058 0.821 -0.322 126.49901 -0.00263 ... 50.883 70.093 52.652 4.665 9.975 6.787 0.125 0.067 -0.038 0.599 -0.194 104.87868 -0.00500 ... 38.348 66.761 49.541 -0.547 5.101 0.270 0.054 0.033 -0.031 0.780 -0.308 115.58185 -0.00200 ... 46.842 67.714 51.379 2.317 5.082 3.411 0.065 0.034 -0.021 0.574 -0.186 104.98207 0.00288 ... 39.107 66.777 48.777 -0.546 5.141 0.269 0.055 0.034 -0.032 0.788 -0.309 115.42852 -0.00285 ... 47.265 67.660 50.650 2.293 5.134 3.433 0.065 0.034 -0.022 0.589 -0.186 102.60288 -0.00175 ... 36.526 66.056 48.506 -0.578 5.194 0.298 0.055 0.033 -0.033 0.751 -0.295 113.16701 0.00123 ... 44.940 66.945 50.291 2.318 5.159 3.407 0.066 0.035 -0.023 0.550 -0.174 105.36191 -0.00426 ... 36.738 67.256 51.486 -0.598 5.240 0.317 0.056 0.033 -0.034 0.763 -0.308 115.95922 -0.00062 ... 45.249 68.127 53.240 2.299 5.201 3.426 0.067 0.035 -0.023 0.561 -0.186 107.77279 0.00144 ... 39.342 67.975 51.784 -0.566 5.188 0.287 0.056 0.033 -0.033 0.801 -0.322 118.25157 -0.00352 ... 47.597 68.842 53.624 2.274 5.177 3.452 0.066 0.034 -0.023 0.602 -0.199 105.28150 0.00449 ... 37.460 67.093 50.665 -0.597 5.281 0.315 0.057 0.033 -0.035 0.771 -0.308 115.63363 -0.00091 ... 45.644 67.900 52.459 2.275 5.253 3.449 0.068 0.035 -0.024 0.576 -0.186 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 16: Chi-squared = 0.0004842065 ALAMDA = 0.10E+08 Constants (value,error,change): R( 2, 1) = 1.34229 +- 0.00000 0.000000 R( 6, 2) = 1.43017 +- 0.00000 0.000000 R( 7, 6) = 1.16442 +- 0.00000 0.000000 R( 3, 1) = 1.08615 +- 0.00000 0.000000 R( 4, 1) = 1.08892 +- 0.00000 0.000000 R( 5, 2) = 1.08559 +- 0.00000 0.000000 A( 3, 1, 2) = 120.61085 +- 0.00001 0.000000 A( 4, 1, 2) = 119.25366 +- 0.00002 0.000000 A( 5, 2, 1) = 122.04119 +- 0.00002 0.000000 A( 6, 2, 1) = 122.35001 +- 0.00000 0.000000 A( 7, 6, 2) = 180.37417 +- 0.00000 0.000000 ------------------------------------------------------------------------------ ITERATION 17 ------------------------------------------------------------------------------ Isot.species 1: A = 49079.06420 B = 4971.45301 C = 4514.18921 I.a = 10.29724 I.b = 101.65620 I.c = 111.95344 Isot.species 2: A = 48420.64528 B = 4837.72996 C = 4398.29426 I.a = 10.43726 I.b = 104.46615 I.c = 114.90341 Isot.species 3: A = 39639.34679 B = 4911.02936 C = 4369.65998 I.a = 12.74943 I.b = 102.90694 I.c = 115.65637 Isot.species 4: A = 39109.85570 B = 4805.98187 C = 4280.03354 I.a = 12.92204 I.b = 105.15625 I.c = 118.07828 Isot.species 5: A = 48868.99756 B = 4819.85365 C = 4387.15694 I.a = 10.34151 I.b = 104.85360 I.c = 115.19511 Isot.species 6: A = 47910.77479 B = 4948.89855 C = 4485.56620 I.a = 10.54834 I.b = 102.11949 I.c = 112.66783 Isot.species 7: A = 39671.30236 B = 4934.44916 C = 4388.58259 I.a = 12.73916 I.b = 102.41853 I.c = 115.15768 Isot.species 8: A = 39017.44677 B = 4912.80847 C = 4363.39926 I.a = 12.95264 I.b = 102.86967 I.c = 115.82232 Isot.species 9: A = 49010.60704 B = 4948.66471 C = 4494.81717 I.a = 10.31163 I.b = 102.12432 I.c = 112.43594 Isot.species 10: A = 41011.74807 B = 4865.61091 C = 4349.57925 I.a = 12.32279 I.b = 103.86753 I.c = 116.19032 Isot.species 11: A = 49073.57878 B = 4638.80565 C = 4238.18077 I.a = 10.29839 I.b = 108.94593 I.c = 119.24433 Isot.species 12: A = 33888.51100 B = 4835.18297 C = 4231.44422 I.a = 14.91299 I.b = 104.52118 I.c = 119.43417 Isot.species 13: A = 39639.57986 B = 4610.35393 C = 4130.00601 I.a = 12.74935 I.b = 109.61827 I.c = 122.36762 Isot.species 14: A = 33888.08096 B = 4528.95396 C = 3995.03915 I.a = 14.91318 I.b = 111.58846 I.c = 126.50164 Isot.species 15: A = 47230.92087 B = 4818.47129 C = 4372.40142 I.a = 10.70017 I.b = 104.88368 I.c = 115.58385 Isot.species 16: A = 48351.54012 B = 4814.08751 C = 4378.17733 I.a = 10.45218 I.b = 104.97919 I.c = 115.43137 Isot.species 17: A = 47852.61773 B = 4925.49943 C = 4465.82891 I.a = 10.56116 I.b = 102.60462 I.c = 113.16578 Isot.species 18: A = 47705.74486 B = 4796.40676 C = 4358.22438 I.a = 10.59367 I.b = 105.36617 I.c = 115.95984 Isot.species 19: A = 48205.97454 B = 4689.36313 C = 4273.63411 I.a = 10.48374 I.b = 107.77135 I.c = 118.25510 Isot.species 20: A = 48793.40980 B = 4800.46866 C = 4370.48486 I.a = 10.35753 I.b = 105.27701 I.c = 115.63454 I.obs, I.obs-calc and derivatives: 101.66212 0.00592 ... 36.645 64.666 48.449 -0.571 5.189 0.292 0.056 0.033 -0.033 0.749 -0.298 111.96118 0.00774 ... 44.725 65.516 50.201 2.296 5.166 3.430 0.066 0.034 -0.023 0.556 -0.180 104.46939 0.00324 ... 38.769 66.089 49.149 -0.544 5.117 0.267 0.055 0.033 -0.031 0.783 -0.310 114.90477 0.00136 ... 46.923 66.986 50.984 2.294 5.111 3.434 0.065 0.034 -0.021 0.585 -0.189 102.90969 0.00275 ... 35.968 66.484 48.832 -0.603 5.205 0.646 0.054 0.032 -0.067 0.724 -0.285 115.65947 0.00310 ... 45.234 67.406 50.540 2.359 5.140 6.729 0.066 0.036 -0.045 0.515 -0.164 105.15591 -0.00034 ... 37.809 67.164 49.853 -0.570 5.111 0.584 0.053 0.032 -0.063 0.754 -0.299 118.07665 -0.00163 ... 47.158 68.158 51.628 2.357 5.063 6.736 0.065 0.035 -0.042 0.540 -0.176 104.85763 0.00403 ... 37.173 66.489 51.027 -0.594 5.259 0.313 0.057 0.033 -0.034 0.766 -0.309 115.19802 0.00291 ... 45.351 67.310 52.783 2.275 5.232 3.449 0.067 0.035 -0.024 0.572 -0.189 102.11781 -0.00168 ... 36.223 65.384 48.867 -0.575 5.170 0.296 0.055 0.033 -0.032 0.746 -0.297 112.67243 0.00460 ... 44.633 66.285 50.618 2.319 5.135 3.407 0.066 0.035 -0.022 0.545 -0.177 102.42054 0.00202 ... 35.668 65.804 49.193 -0.599 5.181 0.640 0.054 0.032 -0.066 0.719 -0.286 115.16280 0.00511 ... 44.933 66.737 50.872 2.360 5.116 6.727 0.066 0.035 -0.044 0.511 -0.167 102.86436 -0.00532 ... 35.265 66.498 49.594 -0.602 5.162 0.647 0.053 0.031 -0.065 0.716 -0.285 115.82455 0.00224 ... 44.839 67.470 51.269 2.382 5.087 6.684 0.065 0.036 -0.044 0.502 -0.164 102.13051 0.00619 ... 36.951 65.313 48.088 -0.574 5.212 0.294 0.056 0.033 -0.033 0.754 -0.297 112.44001 0.00407 ... 45.036 66.150 49.876 2.295 5.189 3.430 0.067 0.035 -0.023 0.560 -0.177 103.86511 -0.00242 ... 39.270 65.544 48.701 -1.010 5.094 0.233 0.112 0.035 -0.030 0.823 -0.325 116.19185 0.00153 ... 47.731 66.518 50.721 4.503 5.131 3.474 0.130 0.033 -0.021 0.618 -0.199 108.95098 0.00504 ... 39.642 67.179 49.786 -0.550 10.173 0.273 0.054 0.065 -0.031 0.778 -0.307 119.24355 -0.00078 ... 47.714 68.041 51.552 2.314 10.131 3.414 0.064 0.068 -0.021 0.583 -0.189 104.52142 0.00024 ... 38.301 66.618 49.413 -1.068 5.092 0.517 0.109 0.034 -0.061 0.794 -0.314 119.43736 0.00319 ... 47.971 67.698 51.370 4.631 5.082 6.816 0.129 0.034 -0.042 0.574 -0.186 109.62059 0.00232 ... 38.716 68.223 50.463 -0.573 10.156 0.592 0.052 0.062 -0.062 0.751 -0.297 122.36432 -0.00330 ... 47.954 69.194 52.186 2.377 10.037 6.699 0.064 0.069 -0.041 0.539 -0.175 111.59274 0.00428 ... 41.218 69.007 50.688 -1.031 9.992 0.485 0.105 0.066 -0.058 0.821 -0.322 126.49901 -0.00263 ... 50.883 70.093 52.652 4.665 9.975 6.787 0.125 0.067 -0.038 0.599 -0.194 104.87868 -0.00500 ... 38.348 66.761 49.541 -0.547 5.101 0.270 0.054 0.033 -0.031 0.780 -0.308 115.58185 -0.00200 ... 46.842 67.714 51.379 2.317 5.082 3.411 0.065 0.034 -0.021 0.574 -0.186 104.98207 0.00288 ... 39.107 66.777 48.777 -0.546 5.141 0.269 0.055 0.034 -0.032 0.788 -0.309 115.42852 -0.00285 ... 47.265 67.660 50.650 2.293 5.134 3.433 0.065 0.034 -0.022 0.589 -0.186 102.60288 -0.00175 ... 36.526 66.056 48.506 -0.578 5.194 0.298 0.055 0.033 -0.033 0.751 -0.295 113.16701 0.00123 ... 44.940 66.945 50.291 2.318 5.159 3.407 0.066 0.035 -0.023 0.550 -0.174 105.36191 -0.00426 ... 36.738 67.256 51.486 -0.598 5.240 0.317 0.056 0.033 -0.034 0.763 -0.308 115.95922 -0.00062 ... 45.249 68.127 53.240 2.299 5.201 3.426 0.067 0.035 -0.023 0.561 -0.186 107.77279 0.00144 ... 39.342 67.975 51.784 -0.566 5.188 0.287 0.056 0.033 -0.033 0.801 -0.322 118.25157 -0.00352 ... 47.597 68.842 53.624 2.274 5.177 3.452 0.066 0.034 -0.023 0.602 -0.199 105.28150 0.00449 ... 37.460 67.093 50.665 -0.597 5.281 0.315 0.057 0.033 -0.035 0.771 -0.308 115.63363 -0.00091 ... 45.644 67.900 52.459 2.275 5.253 3.449 0.068 0.035 -0.024 0.576 -0.186 ______________________________________________________________________________ after: 17 iterations, ALAMDA= 0.10E+09 <-- WARNING: poor convergence! FINAL RESULTS OF LEAST SQUARES FIT: R( 2, 1) = 1.342286 +- 0.001678 r(C=C) R( 6, 2) = 1.430174 +- 0.001781 r(C-C) R( 7, 6) = 1.164424 +- 0.001926 r(CN) R( 3, 1) = 1.086150 +- 0.002690 r(C-Hc) R( 4, 1) = 1.088916 +- 0.009291 r(C-Ht) R( 5, 2) = 1.085589 +- 0.002138 r(C-Hu) A( 3, 1, 2) = 120.610849 +- 0.096072 A(C=C-Hc) A( 4, 1, 2) = 119.253665 +- 1.410904 A(C=C-Ht) A( 5, 2, 1) = 122.041188 +- 0.133535 A(C=C-Hu) A( 6, 2, 1) = 122.350006 +- 0.288272 A(C=C-C) A( 7, 6, 2) = 180.374174 +- 0.523173 A(C-CN) c_a = [ 0.000000 ] FIXED c_b = [ 0.000000 ] FIXED c_c = [ 0.000000 ] FIXED Laurie d_H( 3, 1) = [ 0.000000 ] FIXED and at atom 4 5 Chi-squared = 0.0004842065 Deviation of fit = 0.004086 Ni Axis Iobs Icalc Io-c Bobs Bcalc Bo-c 1 b 101.66212 101.65620 0.00592 4971.1636 4971.4530 -0.2894 1 c 111.96118 111.95344 0.00774 4513.8772 4514.1892 -0.3120 2 b 104.46939 104.46615 0.00324 4837.5797 4837.7300 -0.1502 2 c 114.90477 114.90341 0.00136 4398.2424 4398.2943 -0.0519 3 b 102.90969 102.90694 0.00275 4910.8980 4911.0294 -0.1314 3 c 115.65947 115.65637 0.00310 4369.5430 4369.6600 -0.1170 4 b 105.15591 105.15625 -0.00034 4805.9973 4805.9819 0.0154 4 c 118.07665 118.07828 -0.00163 4280.0928 4280.0335 0.0593 5 b 104.85763 104.85360 0.00403 4819.6682 4819.8536 -0.1854 5 c 115.19802 115.19511 0.00291 4387.0461 4387.1569 -0.1108 6 b 102.11781 102.11949 -0.00168 4948.9799 4948.8986 0.0814 6 c 112.67243 112.66783 0.00460 4485.3830 4485.5662 -0.1832 7 b 102.42054 102.41853 0.00202 4934.3520 4934.4492 -0.0972 7 c 115.16280 115.15768 0.00511 4388.3878 4388.5826 -0.1948 8 b 102.86436 102.86967 -0.00532 4913.0625 4912.8085 0.2540 8 c 115.82455 115.82232 0.00224 4363.3150 4363.3993 -0.0843 9 b 102.13051 102.12432 0.00619 4948.3649 4948.6647 -0.2998 9 c 112.44001 112.43594 0.00407 4494.6545 4494.8172 -0.1626 10 b 103.86511 103.86753 -0.00242 4865.7243 4865.6109 0.1134 10 c 116.19185 116.19032 0.00153 4349.5221 4349.5793 -0.0572 11 b 108.95098 108.94593 0.00504 4638.5909 4638.8057 -0.2148 11 c 119.24355 119.24433 -0.00078 4238.2085 4238.1808 0.0277 12 b 104.52142 104.52118 0.00024 4835.1717 4835.1830 -0.0113 12 c 119.43736 119.43417 0.00319 4231.3312 4231.4442 -0.1130 13 b 109.62059 109.61827 0.00232 4610.2562 4610.3539 -0.0977 13 c 122.36432 122.36762 -0.00330 4130.1175 4130.0060 0.1115 14 b 111.59274 111.58846 0.00428 4528.7803 4528.9540 -0.1737 14 c 126.49901 126.50164 -0.00263 3995.1221 3995.0391 0.0830 15 b 104.87868 104.88368 -0.00500 4818.7010 4818.4713 0.2297 15 c 115.58185 115.58385 -0.00200 4372.4772 4372.4014 0.0758 16 b 104.98207 104.97919 0.00288 4813.9554 4814.0875 -0.1321 16 c 115.42852 115.43137 -0.00285 4378.2855 4378.1773 0.1082 17 b 102.60288 102.60462 -0.00175 4925.5833 4925.4994 0.0839 17 c 113.16701 113.16578 0.00123 4465.7804 4465.8289 -0.0485 18 b 105.36191 105.36617 -0.00426 4796.6006 4796.4068 0.1938 18 c 115.95922 115.95984 -0.00062 4358.2478 4358.2244 0.0234 19 b 107.77279 107.77135 0.00144 4689.3004 4689.3631 -0.0627 19 c 118.25157 118.25510 -0.00352 4273.7615 4273.6341 0.1274 20 b 105.28150 105.27701 0.00449 4800.2641 4800.4687 -0.2046 20 c 115.63363 115.63454 -0.00091 4370.5191 4370.4849 0.0342 Deviations for constants excluded from the fit: Ni Axis Iobs Icalc Io-c Bobs Bcalc Bo-c 1 a 10.13785 10.29694 -0.15909 49850.6965 49080.5145 770.1820 2 a 10.27293 10.43744 -0.16451 49195.2020 48419.8200 775.3820 3 a 12.57902 12.74808 -0.16906 40176.3270 39643.5387 532.7883 4 a 12.74956 12.92246 -0.17290 39638.9340 39108.5747 530.3593 5 a 10.17774 10.33989 -0.16216 49655.3431 48876.6096 778.7335 6 a 10.39027 10.55055 -0.16028 48639.6433 47900.7254 738.9179 7 a 12.57270 12.73903 -0.16634 40196.5430 39671.6897 524.8533 8 a 12.78565 12.95484 -0.16919 39527.0600 39010.8335 516.2265 9 a 10.14825 10.30987 -0.16161 49799.6058 49018.9737 780.6321 12 a 14.73717 14.91317 -0.17599 34292.8100 33888.1120 404.6980 13 a 12.57990 12.74774 -0.16784 40173.5300 39644.5902 528.9398 14 a 14.73535 14.91320 -0.17785 34297.0390 33888.0277 409.0113 15 a 10.53686 10.70295 -0.16609 47962.9830 47218.6697 744.3133 16 a 10.28376 10.45088 -0.16711 49143.3840 48357.5771 785.8069 17 a 10.39929 10.56199 -0.16270 48597.4360 47848.8396 748.5964 18 a 10.43110 10.59457 -0.16347 48449.2480 47701.7117 747.5363 19 a 10.31488 10.48258 -0.16770 48995.1330 48211.2985 783.8345 20 a 10.18946 10.35435 -0.16489 49598.1920 48808.3629 789.8291 Correlation coefficients: 1 2 3 4 5 6 7 8 1: R( 2, 1) 1.000 2: R( 6, 2) 0.506 1.000 3: R( 7, 6) -0.705 -0.940 1.000 4: R( 3, 1) -0.274 -0.146 0.192 1.000 5: R( 4, 1) 0.310 0.210 -0.284 -0.819 1.000 6: R( 5, 2) -0.619 -0.580 0.582 -0.343 0.352 1.000 7: A( 3, 1, 2) 0.436 0.670 -0.589 -0.658 0.593 -0.229 1.000 8: A( 4, 1, 2) -0.356 -0.240 0.323 0.818 -0.998 -0.315 -0.607 1.000 9: A( 5, 2, 1) 0.164 0.546 -0.463 -0.658 0.710 0.191 0.745 -0.708 10: A( 6, 2, 1) -0.871 -0.793 0.838 0.171 -0.223 0.750 -0.638 0.265 11: A( 7, 6, 2) -0.894 -0.751 0.821 0.124 -0.198 0.746 -0.574 0.241 9 10 11 9: A( 5, 2, 1) 1.000 10: A( 6, 2, 1) -0.358 1.000 11: A( 7, 6, 2) -0.312 0.994 1.000 ______________________________________________________________________________ Final principal coordinates of parent: ATOM NO. A B C MASS 1 -1.687931 0.383499 0.000000 12.0000000 2 -0.685146 -0.508777 0.000000 12.0000000 3 -1.479720 1.449505 0.000000 1.0078250 4 -2.717002 0.027478 0.000000 1.0078250 5 -0.866589 -1.579096 0.000000 1.0078250 6 0.689713 -0.114870 0.000000 12.0000000 7 1.806981 0.213145 0.000000 14.0030740 Principal coordinates and estimated uncertainties: ATOM NO. A dA B dB C dC 1 -1.68793 0.00045 0.38350 0.00208 0.00000 0.00000 2 -0.68515 0.00072 -0.50878 0.00195 0.00000 0.00000 3 -1.47972 0.00092 1.44951 0.00130 0.00000 0.00000 4 -2.71700 0.00039 0.02748 0.02520 0.00000 0.00000 5 -0.86659 0.00120 -1.57910 0.00091 0.00000 0.00000 6 0.68971 0.00071 -0.11487 0.00414 0.00000 0.00000 7 1.80698 0.00036 0.21315 0.00227 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 10.29694 101.65687 111.95381 0.00030 -0.00067 -0.00037 2 10.43744 104.46678 114.90422 -0.00018 -0.00063 -0.00081 3 12.74808 102.90779 115.65587 0.00135 -0.00085 0.00050 4 12.92246 105.15652 118.07898 -0.00042 -0.00027 -0.00069 5 10.33989 104.85379 115.19369 0.00161 -0.00019 0.00142 6 10.55055 102.12041 112.67096 -0.00221 -0.00092 -0.00313 7 12.73903 102.41886 115.15789 0.00012 -0.00033 -0.00021 8 12.95484 102.87030 115.82514 -0.00220 -0.00063 -0.00282 9 10.30987 102.12537 112.43524 0.00176 -0.00106 0.00070 10 12.32278 103.86819 116.19097 0.00000 -0.00065 -0.00065 11 10.29763 108.94702 119.24465 0.00076 -0.00109 -0.00032 12 14.91317 104.52151 119.43467 -0.00018 -0.00033 -0.00051 13 12.74774 109.61959 122.36733 0.00161 -0.00132 0.00029 14 14.91320 111.58887 126.50208 -0.00002 -0.00041 -0.00043 15 10.70295 104.88451 115.58746 -0.00278 -0.00083 -0.00361 16 10.45088 104.98016 115.43103 0.00130 -0.00097 0.00034 17 10.56199 102.60597 113.16796 -0.00083 -0.00134 -0.00218 18 10.59457 105.36659 115.96116 -0.00090 -0.00042 -0.00131 19 10.48258 107.77156 118.25414 0.00116 -0.00021 0.00095 20 10.35435 105.27762 115.63197 0.00317 -0.00060 0.00257 ** 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. ______________________________________________________________________________