____________________________________________________________________________ | | | STRFIT - General structure fitting program using CART definitions | |____________________________________________________________________________| version 8a.X.2016 Zbigniew KISIEL ______________________________________________________________________________ ACRYLONITRILE: ______________________________________________________________________________ ! ! Input data file for the STRFIT program from the PROSPE site for ! determining the r_m geometry ! NUMBER OF ATOMS = 7 NO NA NB NC NO.NA NO.NA.NB NO.NA.NB.NC MASS 1 0 0 0 0.000000 0.000000 0.000000 12.0000000 2 1 0 0 1.340000 0.000000 0.000000 12.0000000 3 1 2 0 1.087000 121.800000 0.000000 1.0078250 4 1 2 3 1.089000 119.400000 180.000000 1.0078250 5 2 1 3 1.085000 120.400000 180.000000 1.0078250 6 2 1 4 1.432000 122.200000 180.000000 12.0000000 7 6 2 1 1.159000 180.000000 180.000000 14.0030740 TOTAL NUMBER OF PARAMETERS: 15 Parameters to be fitted: ------------------------ R( 2, 1) = 1.340000 R( 6, 2) = 1.432000 R( 7, 6) = 1.159000 R( 3, 1) = 1.087000 R( 4, 1) = 1.089000 R( 5, 2) = 1.085000 A( 3, 1, 2) = 121.800000 A( 4, 1, 2) = 119.400000 A( 5, 2, 1) = 120.400000 A( 6, 2, 1) = 122.200000 A( 7, 6, 2) = 180.000000 c_a = 0.001000 c_b = 0.001000 Laurie d_H( 3, 1) = 0.000000 , and at 2 more atom(s): 4 5 Fixed parameters: ----------------- c_c = 0.000000 ! ! All rotational constants are for the S-reduction and are derived as follows: ! ! 1/ in the case of coupled fits the g.s. subset is subjected to ! an effective fit ! 2/ Colmont et al, J.Mol.Spectrosc. 181,330-344 (1997) published A-reduction ! constants and those have been converted to S-reduction by using ! the CONVC program from the PROSPE site ! CCSD(T)/6-31G(d,p) level ! 3/ One published constant: A =41618.2 for CHD(c)=CH-CN from Colmont et al. ! not used due to very large deviation ! NO OF CONSTANTS IN INPUT: 58 A = 49850.69649 B = 4971.16363 C = 4513.87724 Isotopic species 2: A = 49195.20200 B = 4837.57973 C = 4398.24238 Isotopic species 3: A = 40176.32700 B = 4910.89800 C = 4369.54300 Isotopic species 4: A = 39638.93400 B = 4805.99730 C = 4280.09280 Isotopic species 5: A = 49655.34310 B = 4819.66822 C = 4387.04612 Isotopic species 6: A = 48639.64330 B = 4948.97991 C = 4485.38300 Isotopic species 7: A = 40196.54300 B = 4934.35201 C = 4388.38784 Isotopic species 8: A = 39527.06000 B = 4913.06250 C = 4363.31500 Isotopic species 9: A = 49799.60580 B = 4948.36493 C = 4494.65455 Isotopic species 10: B = 4865.72430 C = 4349.52210 Isotopic species 11: B = 4638.59090 C = 4238.20850 Isotopic species 12: A = 34292.81000 B = 4835.17170 C = 4231.33120 Isotopic species 13: A = 40173.53000 B = 4610.25620 C = 4130.11750 Isotopic species 14: A = 34297.03900 B = 4528.78030 C = 3995.12210 Isotopic species 15: A = 47962.98300 B = 4818.70100 C = 4372.47720 Isotopic species 16: A = 49143.38400 B = 4813.95540 C = 4378.28550 Isotopic species 17: A = 48597.43600 B = 4925.58330 C = 4465.78040 Isotopic species 18: A = 48449.24800 B = 4796.60060 C = 4358.24780 Isotopic species 19: A = 48995.13300 B = 4689.30040 C = 4273.76150 Isotopic species 20: A = 49598.19200 B = 4800.26410 C = 4370.51910 ! ! Species 2 = 13CH2=CH-CN ! ISOTOPIC SPECIES 2, changes from parent species: atom no.,parameter no.,value 1 4 13.0033548 ! ! Species 3 = CH2=CD-13CN ! ISOTOPIC SPECIES 3, changes from parent species: atom no.,parameter no.,value 6 4 13.0033548 atom no.,parameter no.,value 5 4 2.0141018 ! ! Species 4 = 13CH2=CD-CN ! ISOTOPIC SPECIES 4, changes from parent species: atom no.,parameter no.,value 1 4 13.0033548 atom no.,parameter no.,value 5 4 2.0141018 ! ! Species 5 = CH2=CH-C15N ! ISOTOPIC SPECIES 5, changes from parent species: atom no.,parameter no.,value 7 4 15.0001089 ! ! Species 6 = CH2=13CH-CN ! ISOTOPIC SPECIES 6, changes from parent species: atom no.,parameter no.,value 2 4 13.0033548 ! ! Species 7 = CH2=CD-CN ! ISOTOPIC SPECIES 7, changes from parent species: atom no.,parameter no.,value 5 4 2.0141018 ! ! Species 8 = CH2=13CD-CN ! ISOTOPIC SPECIES 8, changes from parent species: atom no.,parameter no.,value 2 4 13.0033548 atom no.,parameter no.,value 5 4 2.0141018 ! ! Species 9 = CH2=CH-13CN ! ISOTOPIC SPECIES 9, changes from parent species: atom no.,parameter no.,value 6 4 13.0033548 ! ! Species 10 = CHD(c)=CH-CN ! ISOTOPIC SPECIES 10, changes from parent species: atom no.,parameter no.,value 3 4 2.0141018 ! ! Species 11 = CHD(t)=CH-CN ! ISOTOPIC SPECIES 11, changes from parent species: atom no.,parameter no.,value 4 4 2.0141018 ! ! Species 12 = CHD(c)=CD-CN ! ISOTOPIC SPECIES 12, changes from parent species: atom no.,parameter no.,value 3 4 2.0141018 atom no.,parameter no.,value 5 4 2.0141018 ! ! Species 13 = CHD(t)=CD-CN ! ISOTOPIC SPECIES 13, changes from parent species: atom no.,parameter no.,value 4 4 2.0141018 atom no.,parameter no.,value 5 4 2.0141018 ! ! Species 14 = CD2=CD-CN ! ISOTOPIC SPECIES 14, changes from parent species: atom no.,parameter no.,value 3 4 2.0141018 atom no.,parameter no.,value 4 4 2.0141018 atom no.,parameter no.,value 5 4 2.0141018 ! ! Species 15 = 13CH2=13CHCN ! ISOTOPIC SPECIES 15, changes from parent species: atom no.,parameter no.,value 1 4 13.0033548 atom no.,parameter no.,value 2 4 13.0033548 ! ! Species 16 = 13CH2=CH13CN ! ISOTOPIC SPECIES 16, changes from parent species: atom no.,parameter no.,value 1 4 13.0033548 atom no.,parameter no.,value 6 4 13.0033548 ! ! Species 17 = CH2=13CH13CN ! ISOTOPIC SPECIES 17, changes from parent species: atom no.,parameter no.,value 2 4 13.0033548 atom no.,parameter no.,value 6 4 13.0033548 ! ! Species 18 = CH2=13CHC15N ! ISOTOPIC SPECIES 18, changes from parent species: atom no.,parameter no.,value 2 4 13.0033548 atom no.,parameter no.,value 7 4 15.0001089 ! ! Species 19 = 13CH2=CHC15N ! ISOTOPIC SPECIES 19, changes from parent species: atom no.,parameter no.,value 1 4 13.0033548 atom no.,parameter no.,value 7 4 15.0001089 ! ! Species 20 = CH2=CH13C15N ! ISOTOPIC SPECIES 20, changes from parent species: atom no.,parameter no.,value 6 4 13.0033548 atom no.,parameter no.,value 7 4 15.0001089 ------------------------------------------------------------------------------ ITERATION 0 ------------------------------------------------------------------------------ Isot.species 1: A = 49282.23181 B = 4976.25591 C = 4520.40106 I.a = 10.25479 I.b = 101.55808 I.c = 111.79960 incr. from c.a = 0.00320 c.b = 0.01008 c.c = 0.00000 Isot.species 2: A = 48620.85560 B = 4842.74627 C = 4404.60494 I.a = 10.39428 I.b = 104.35794 I.c = 114.73878 incr. from c.a = 0.00322 c.b = 0.01021 c.c = 0.00000 Isot.species 3: A = 39839.29257 B = 4913.01704 C = 4374.17284 I.a = 12.68544 I.b = 102.86531 I.c = 115.53705 incr. from c.a = 0.00356 c.b = 0.01014 c.c = 0.00000 Isot.species 4: A = 39299.29893 B = 4808.63462 C = 4284.90124 I.a = 12.85975 I.b = 105.09823 I.c = 117.94414 incr. from c.a = 0.00359 c.b = 0.01025 c.c = 0.00000 Isot.species 5: A = 49081.45262 B = 4824.69629 C = 4393.39073 I.a = 10.29674 I.b = 104.74836 I.c = 115.03166 incr. from c.a = 0.00321 c.b = 0.01023 c.c = 0.00000 Isot.species 6: A = 48091.94982 B = 4953.71892 C = 4491.64381 I.a = 10.50860 I.b = 102.02012 I.c = 112.51538 incr. from c.a = 0.00324 c.b = 0.01010 c.c = 0.00000 Isot.species 7: A = 39865.89247 B = 4936.64977 C = 4393.21830 I.a = 12.67698 I.b = 102.37287 I.c = 115.03617 incr. from c.a = 0.00356 c.b = 0.01012 c.c = 0.00000 Isot.species 8: A = 39198.53225 B = 4915.06799 C = 4367.95711 I.a = 12.89280 I.b = 102.82238 I.c = 115.70146 incr. from c.a = 0.00359 c.b = 0.01014 c.c = 0.00000 Isot.species 9: A = 49224.01858 B = 4953.27588 C = 4500.94520 I.a = 10.26692 I.b = 102.02925 I.c = 112.28286 incr. from c.a = 0.00320 c.b = 0.01010 c.c = 0.00000 Isot.species 10: A = 41123.31782 B = 4867.55647 C = 4352.90011 I.a = 12.28935 I.b = 103.82602 I.c = 116.10168 incr. from c.a = 0.00351 c.b = 0.01019 c.c = 0.00000 Isot.species 11: A = 49278.55934 B = 4643.40765 C = 4244.03357 I.a = 10.25556 I.b = 108.83796 I.c = 119.07988 incr. from c.a = 0.00320 c.b = 0.01043 c.c = 0.00000 Isot.species 12: A = 34003.43241 B = 4834.91156 C = 4233.52182 I.a = 14.86259 I.b = 104.52704 I.c = 119.37555 incr. from c.a = 0.00386 c.b = 0.01022 c.c = 0.00000 Isot.species 13: A = 39837.10522 B = 4612.80004 C = 4134.58001 I.a = 12.68614 I.b = 109.56014 I.c = 122.23225 incr. from c.a = 0.00356 c.b = 0.01047 c.c = 0.00000 Isot.species 14: A = 34003.30036 B = 4529.31093 C = 3997.36944 I.a = 14.86265 I.b = 111.57967 I.c = 126.42790 incr. from c.a = 0.00386 c.b = 0.01056 c.c = 0.00000 Isot.species 15: A = 47409.19808 B = 4823.49974 C = 4378.57915 I.a = 10.65994 I.b = 104.77434 I.c = 115.42078 incr. from c.a = 0.00326 c.b = 0.01024 c.c = 0.00000 Isot.species 16: A = 48561.91610 B = 4818.91674 C = 4384.40459 I.a = 10.40690 I.b = 104.87399 I.c = 115.26742 incr. from c.a = 0.00323 c.b = 0.01024 c.c = 0.00000 Isot.species 17: A = 48043.08031 B = 4930.12402 C = 4471.81480 I.a = 10.51929 I.b = 102.50838 I.c = 113.01430 incr. from c.a = 0.00324 c.b = 0.01012 c.c = 0.00000 Isot.species 18: A = 47895.94747 B = 4801.26797 C = 4364.33121 I.a = 10.55160 I.b = 105.25949 I.c = 115.79758 incr. from c.a = 0.00325 c.b = 0.01026 c.c = 0.00000 Isot.species 19: A = 48415.48390 B = 4694.39457 C = 4279.94902 I.a = 10.43838 I.b = 107.65584 I.c = 118.08061 incr. from c.a = 0.00323 c.b = 0.01038 c.c = 0.00000 Isot.species 20: A = 49016.73694 B = 4805.13478 C = 4376.64997 I.a = 10.31034 I.b = 105.17478 I.c = 115.47165 incr. from c.a = 0.00321 c.b = 0.01025 c.c = 0.00000 I.obs, I.obs-calc and derivatives: 10.13785 -0.11694 ... 8.085 0.897 1.638 2.886 -0.019 3.110 0.010 0.001 0.012 -0.192 0.115 3.202 0.000 6.011 101.66212 0.10403 ... 36.548 64.515 48.567 -0.518 5.177 0.353 0.056 0.034 -0.034 0.750 -0.284 0.000 10.077 5.041 111.96118 0.16158 ... 44.630 65.408 50.203 2.367 5.158 3.463 0.066 0.035 -0.022 0.558 -0.169 0.000 0.000 11.050 10.27293 -0.12135 ... 8.159 0.945 1.719 2.855 -0.002 3.140 0.009 0.000 0.011 -0.197 0.117 3.224 0.000 6.025 104.46939 0.11145 ... 38.665 65.928 49.273 -0.491 5.106 0.325 0.056 0.034 -0.032 0.784 -0.295 0.000 10.214 4.967 114.90477 0.16598 ... 46.821 66.869 50.989 2.364 5.103 3.464 0.065 0.034 -0.021 0.587 -0.178 0.000 0.000 10.992 12.57902 -0.10642 ... 9.289 0.962 1.584 2.982 -0.062 6.022 0.011 0.004 0.024 -0.205 0.117 3.562 0.002 7.259 102.90969 0.04439 ... 35.838 66.379 48.963 -0.552 5.193 0.774 0.055 0.032 -0.068 0.724 -0.270 0.001 10.138 5.222 115.65947 0.12242 ... 45.124 67.337 50.544 2.430 5.131 6.795 0.066 0.036 -0.044 0.518 -0.153 0.000 0.000 12.479 12.74956 -0.11019 ... 9.373 1.033 1.650 2.947 -0.046 6.093 0.010 0.003 0.024 -0.211 0.119 3.586 0.001 7.291 105.15591 0.05767 ... 37.673 67.047 49.992 -0.520 5.100 0.705 0.054 0.032 -0.064 0.754 -0.284 0.000 10.250 5.110 118.07665 0.13250 ... 47.043 68.076 51.639 2.427 5.054 6.797 0.064 0.035 -0.040 0.543 -0.165 0.000 0.000 12.400 10.17774 -0.11900 ... 8.179 0.868 1.642 2.888 -0.023 3.108 0.010 0.001 0.012 -0.193 0.117 3.208 0.000 6.006 104.85763 0.10928 ... 37.079 66.332 51.146 -0.540 5.247 0.376 0.057 0.034 -0.035 0.767 -0.295 0.000 10.234 5.112 115.19802 0.16636 ... 45.255 67.196 52.785 2.348 5.224 3.483 0.067 0.035 -0.023 0.574 -0.178 0.000 0.000 11.117 10.39027 -0.11833 ... 8.417 0.950 1.637 2.914 -0.031 3.082 0.010 0.002 0.012 -0.200 0.116 3.241 0.000 5.998 102.11781 0.09769 ... 36.126 65.232 48.983 -0.523 5.159 0.357 0.056 0.033 -0.033 0.747 -0.282 0.000 10.100 5.021 112.67243 0.15705 ... 44.540 66.179 50.618 2.390 5.127 3.439 0.066 0.035 -0.021 0.548 -0.166 0.000 0.000 11.017 12.57270 -0.10428 ... 9.288 0.971 1.557 2.981 -0.062 6.025 0.011 0.004 0.025 -0.205 0.116 3.561 0.002 7.261 102.42054 0.04767 ... 35.541 65.697 49.325 -0.549 5.170 0.767 0.055 0.032 -0.067 0.719 -0.272 0.001 10.113 5.197 115.16280 0.12662 ... 44.826 66.665 50.880 2.431 5.107 6.791 0.066 0.036 -0.043 0.514 -0.156 0.000 0.000 12.457 12.78565 -0.10716 ... 9.598 1.012 1.553 3.006 -0.073 5.975 0.011 0.004 0.025 -0.211 0.117 3.591 0.004 7.238 102.86436 0.04197 ... 35.139 66.390 49.724 -0.552 5.151 0.773 0.054 0.031 -0.067 0.716 -0.270 0.001 10.134 5.178 115.82455 0.12309 ... 44.734 67.399 51.275 2.453 5.078 6.747 0.065 0.036 -0.042 0.505 -0.153 0.000 0.000 12.415 10.14825 -0.11867 ... 8.088 0.884 1.671 2.888 -0.019 3.108 0.009 0.001 0.012 -0.193 0.117 3.204 0.000 6.010 102.13051 0.10126 ... 36.852 65.163 48.205 -0.520 5.200 0.356 0.057 0.034 -0.034 0.755 -0.283 0.000 10.100 5.064 112.44001 0.15715 ... 44.937 66.044 49.873 2.367 5.181 3.464 0.066 0.035 -0.022 0.562 -0.166 0.000 0.000 11.072 103.86511 0.03910 ... 39.207 65.384 48.841 -0.898 5.080 0.289 0.114 0.036 -0.031 0.825 -0.311 0.002 10.180 4.753 116.19185 0.09017 ... 47.660 66.411 50.743 4.643 5.122 3.505 0.129 0.033 -0.021 0.621 -0.188 0.000 0.000 12.009 108.95098 0.11302 ... 39.530 67.023 49.912 -0.499 10.151 0.332 0.055 0.066 -0.032 0.778 -0.293 0.000 10.432 7.121 119.24355 0.16367 ... 47.604 67.926 51.559 2.384 10.116 3.444 0.064 0.068 -0.020 0.585 -0.178 0.000 0.000 13.124 14.73717 -0.12542 ... 9.685 1.128 1.833 5.734 -0.005 6.246 0.018 0.000 0.023 -0.219 0.124 3.855 0.001 8.594 104.52142 -0.00562 ... 38.206 66.502 49.567 -0.963 5.079 0.632 0.111 0.034 -0.063 0.795 -0.299 0.000 10.222 4.868 119.43736 0.06180 ... 47.888 67.627 51.398 4.770 5.073 6.877 0.129 0.034 -0.040 0.577 -0.175 0.000 0.000 13.461 12.57990 -0.10624 ... 9.262 1.007 1.598 2.971 -0.114 6.045 0.011 0.007 0.024 -0.209 0.117 3.562 0.002 7.244 109.62059 0.06045 ... 38.573 68.110 50.603 -0.524 10.134 0.712 0.053 0.063 -0.063 0.750 -0.282 0.001 10.464 7.259 122.36432 0.13207 ... 47.832 69.114 52.199 2.446 10.019 6.756 0.064 0.070 -0.039 0.542 -0.164 0.000 0.000 14.502 14.73535 -0.12729 ... 9.682 1.132 1.837 5.732 -0.010 6.247 0.018 0.001 0.022 -0.219 0.124 3.855 0.001 8.590 111.59274 0.01307 ... 41.106 68.887 50.850 -0.931 9.966 0.595 0.107 0.067 -0.059 0.822 -0.307 0.000 10.561 6.911 126.49901 0.07112 ... 50.785 70.015 52.684 4.801 9.956 6.841 0.125 0.067 -0.037 0.603 -0.183 0.000 0.000 15.500 10.53686 -0.12308 ... 8.501 1.003 1.721 2.883 -0.015 3.113 0.009 0.001 0.012 -0.205 0.119 3.264 0.000 6.012 104.87868 0.10434 ... 38.244 66.600 49.664 -0.495 5.089 0.329 0.055 0.034 -0.032 0.781 -0.294 0.000 10.235 4.949 115.58185 0.16107 ... 46.742 67.599 51.383 2.387 5.074 3.441 0.064 0.034 -0.020 0.576 -0.175 0.000 0.000 10.960 10.28376 -0.12314 ... 8.163 0.931 1.753 2.857 -0.002 3.137 0.009 0.000 0.011 -0.198 0.119 3.226 0.001 6.024 104.98207 0.10808 ... 39.000 66.617 48.902 -0.493 5.129 0.328 0.056 0.034 -0.032 0.789 -0.294 0.000 10.239 4.991 115.42852 0.16110 ... 47.160 67.545 50.651 2.364 5.127 3.465 0.065 0.034 -0.021 0.592 -0.175 0.000 0.000 11.014 10.39929 -0.11999 ... 8.419 0.938 1.667 2.915 -0.031 3.080 0.010 0.002 0.012 -0.200 0.118 3.243 0.000 5.997 102.60288 0.09450 ... 36.427 65.907 48.622 -0.525 5.182 0.360 0.056 0.033 -0.034 0.752 -0.281 0.000 10.124 5.044 113.16701 0.15271 ... 44.843 66.842 50.287 2.390 5.151 3.440 0.066 0.035 -0.022 0.552 -0.163 0.000 0.000 11.040 10.43110 -0.12050 ... 8.515 0.920 1.640 2.916 -0.036 3.080 0.010 0.002 0.012 -0.200 0.118 3.248 0.001 5.992 105.36191 0.10242 ... 36.643 67.098 51.602 -0.544 5.229 0.380 0.057 0.033 -0.035 0.764 -0.293 0.000 10.258 5.092 115.95922 0.16163 ... 45.155 68.015 53.239 2.371 5.193 3.460 0.067 0.035 -0.023 0.564 -0.175 0.000 0.000 11.083 10.31488 -0.12349 ... 8.257 0.914 1.723 2.857 -0.007 3.138 0.009 0.000 0.012 -0.198 0.119 3.230 0.000 6.020 107.77279 0.11695 ... 39.240 67.807 51.910 -0.512 5.176 0.347 0.057 0.034 -0.033 0.802 -0.307 0.000 10.375 5.038 118.25157 0.17096 ... 47.494 68.718 53.630 2.345 5.169 3.485 0.066 0.034 -0.022 0.604 -0.187 0.000 0.000 11.057 10.18946 -0.12087 ... 8.184 0.854 1.676 2.890 -0.023 3.106 0.010 0.001 0.012 -0.193 0.119 3.211 0.000 6.005 105.28150 0.10672 ... 37.364 66.938 50.783 -0.542 5.269 0.379 0.058 0.034 -0.035 0.771 -0.293 0.000 10.255 5.133 115.63363 0.16198 ... 45.545 67.788 52.456 2.348 5.245 3.484 0.068 0.035 -0.023 0.578 -0.175 0.000 0.000 11.137 ------------------------------------------------------------------------------ ITERATION 1 ------------------------------------------------------------------------------ Isot.species 1: A = 49862.12605 B = 4971.37735 C = 4514.24216 I.a = 10.13553 I.b = 101.65774 I.c = 111.95213 incr. from c.a = -0.10489 c.b = -0.05396 c.c = 0.00000 r( 3, 1) = 1.08627(rigid) + 0.00317(Laurie) = 1.08943 r( 4, 1) = 1.08787(rigid) + 0.00317(Laurie) = 1.09103 r( 5, 2) = 1.08532(rigid) + 0.00317(Laurie) = 1.08848 Isot.species 2: A = 49191.04817 B = 4837.58792 C = 4398.29745 I.a = 10.27380 I.b = 104.46921 I.c = 114.90333 incr. from c.a = -0.10561 c.b = -0.05470 c.c = 0.00000 r( 3, 1) = 1.08627(rigid) + 0.00317(Laurie) = 1.08943 r( 4, 1) = 1.08787(rigid) + 0.00317(Laurie) = 1.09103 r( 5, 2) = 1.08532(rigid) + 0.00317(Laurie) = 1.08848 Isot.species 3: A = 40190.11843 B = 4910.89319 C = 4369.68888 I.a = 12.57471 I.b = 102.90979 I.c = 115.65560 incr. from c.a = -0.11682 c.b = -0.05429 c.c = 0.00000 r( 3, 1) = 1.08627(rigid) + 0.00317(Laurie) = 1.08943 r( 4, 1) = 1.08787(rigid) + 0.00317(Laurie) = 1.09103 r( 5, 2) = 1.08532(rigid) + 0.00226(Laurie) = 1.08758 Isot.species 4: A = 39644.80356 B = 4805.87641 C = 4280.01887 I.a = 12.74767 I.b = 105.15855 I.c = 118.07869 incr. from c.a = -0.11758 c.b = -0.05488 c.c = 0.00000 r( 3, 1) = 1.08627(rigid) + 0.00317(Laurie) = 1.08943 r( 4, 1) = 1.08787(rigid) + 0.00317(Laurie) = 1.09103 r( 5, 2) = 1.08532(rigid) + 0.00226(Laurie) = 1.08758 Isot.species 5: A = 49659.88415 B = 4819.87214 C = 4387.35469 I.a = 10.17681 I.b = 104.85320 I.c = 115.18991 incr. from c.a = -0.10511 c.b = -0.05480 c.c = 0.00000 r( 3, 1) = 1.08627(rigid) + 0.00317(Laurie) = 1.08943 r( 4, 1) = 1.08787(rigid) + 0.00317(Laurie) = 1.09103 r( 5, 2) = 1.08532(rigid) + 0.00317(Laurie) = 1.08848 Isot.species 6: A = 48654.75747 B = 4948.81286 C = 4485.53680 I.a = 10.38704 I.b = 102.12126 I.c = 112.66857 incr. from c.a = -0.10618 c.b = -0.05408 c.c = 0.00000 r( 3, 1) = 1.08627(rigid) + 0.00317(Laurie) = 1.08943 r( 4, 1) = 1.08787(rigid) + 0.00317(Laurie) = 1.09103 r( 5, 2) = 1.08532(rigid) + 0.00317(Laurie) = 1.08848 Isot.species 7: A = 40215.41462 B = 4934.41672 C = 4388.61108 I.a = 12.56680 I.b = 102.41920 I.c = 115.15694 incr. from c.a = -0.11678 c.b = -0.05416 c.c = 0.00000 r( 3, 1) = 1.08627(rigid) + 0.00317(Laurie) = 1.08943 r( 4, 1) = 1.08787(rigid) + 0.00317(Laurie) = 1.09103 r( 5, 2) = 1.08532(rigid) + 0.00226(Laurie) = 1.08758 Isot.species 8: A = 39541.88362 B = 4912.76453 C = 4363.35418 I.a = 12.78085 I.b = 102.87059 I.c = 115.82351 incr. from c.a = -0.11779 c.b = -0.05427 c.c = 0.00000 r( 3, 1) = 1.08627(rigid) + 0.00317(Laurie) = 1.08943 r( 4, 1) = 1.08787(rigid) + 0.00317(Laurie) = 1.09103 r( 5, 2) = 1.08532(rigid) + 0.00226(Laurie) = 1.08758 Isot.species 9: A = 49805.38495 B = 4948.49824 C = 4494.90020 I.a = 10.14708 I.b = 102.12775 I.c = 112.43387 incr. from c.a = -0.10495 c.b = -0.05409 c.c = 0.00000 r( 3, 1) = 1.08627(rigid) + 0.00317(Laurie) = 1.08943 r( 4, 1) = 1.08787(rigid) + 0.00317(Laurie) = 1.09103 r( 5, 2) = 1.08532(rigid) + 0.00317(Laurie) = 1.08848 Isot.species 10: A = 41595.24793 B = 4865.43801 C = 4349.56943 I.a = 12.14992 I.b = 103.87123 I.c = 116.19058 incr. from c.a = -0.11491 c.b = -0.05453 c.c = 0.00000 r( 3, 1) = 1.08627(rigid) + 0.00226(Laurie) = 1.08853 r( 4, 1) = 1.08787(rigid) + 0.00317(Laurie) = 1.09103 r( 5, 2) = 1.08532(rigid) + 0.00317(Laurie) = 1.08848 Isot.species 11: A = 49859.72650 B = 4638.74043 C = 4238.18391 I.a = 10.13602 I.b = 108.94746 I.c = 119.24424 incr. from c.a = -0.10489 c.b = -0.05586 c.c = 0.00000 r( 3, 1) = 1.08627(rigid) + 0.00317(Laurie) = 1.08943 r( 4, 1) = 1.08787(rigid) + 0.00226(Laurie) = 1.09013 r( 5, 2) = 1.08532(rigid) + 0.00317(Laurie) = 1.08848 Isot.species 12: A = 34309.95739 B = 4835.04766 C = 4231.41554 I.a = 14.72981 I.b = 104.52410 I.c = 119.43498 incr. from c.a = -0.12635 c.b = -0.05471 c.c = 0.00000 r( 3, 1) = 1.08627(rigid) + 0.00226(Laurie) = 1.08853 r( 4, 1) = 1.08787(rigid) + 0.00317(Laurie) = 1.09103 r( 5, 2) = 1.08532(rigid) + 0.00226(Laurie) = 1.08758 Isot.species 13: A = 40190.06202 B = 4610.28764 C = 4130.01329 I.a = 12.57473 I.b = 109.61984 I.c = 122.36741 incr. from c.a = -0.11681 c.b = -0.05603 c.c = 0.00000 r( 3, 1) = 1.08627(rigid) + 0.00317(Laurie) = 1.08943 r( 4, 1) = 1.08787(rigid) + 0.00226(Laurie) = 1.09013 r( 5, 2) = 1.08532(rigid) + 0.00226(Laurie) = 1.08758 Isot.species 14: A = 34309.97210 B = 4528.85787 C = 3994.97989 I.a = 14.72980 I.b = 111.59083 I.c = 126.50352 incr. from c.a = -0.12635 c.b = -0.05653 c.c = 0.00000 r( 3, 1) = 1.08627(rigid) + 0.00226(Laurie) = 1.08853 r( 4, 1) = 1.08787(rigid) + 0.00226(Laurie) = 1.09012 r( 5, 2) = 1.08532(rigid) + 0.00226(Laurie) = 1.08758 Isot.species 15: A = 47961.95288 B = 4818.32089 C = 4372.32823 I.a = 10.53708 I.b = 104.88696 I.c = 115.58579 incr. from c.a = -0.10694 c.b = -0.05481 c.c = 0.00000 r( 3, 1) = 1.08627(rigid) + 0.00317(Laurie) = 1.08943 r( 4, 1) = 1.08787(rigid) + 0.00317(Laurie) = 1.09103 r( 5, 2) = 1.08532(rigid) + 0.00317(Laurie) = 1.08848 Isot.species 16: A = 49133.56198 B = 4813.86124 C = 4378.21202 I.a = 10.28582 I.b = 104.98412 I.c = 115.43046 incr. from c.a = -0.10568 c.b = -0.05484 c.c = 0.00000 r( 3, 1) = 1.08627(rigid) + 0.00317(Laurie) = 1.08943 r( 4, 1) = 1.08787(rigid) + 0.00317(Laurie) = 1.09103 r( 5, 2) = 1.08532(rigid) + 0.00317(Laurie) = 1.08848 Isot.species 17: A = 48607.25065 B = 4925.31900 C = 4465.81942 I.a = 10.39719 I.b = 102.60838 I.c = 113.16602 incr. from c.a = -0.10623 c.b = -0.05421 c.c = 0.00000 r( 3, 1) = 1.08627(rigid) + 0.00317(Laurie) = 1.08943 r( 4, 1) = 1.08787(rigid) + 0.00317(Laurie) = 1.09103 r( 5, 2) = 1.08532(rigid) + 0.00317(Laurie) = 1.08848 Isot.species 18: A = 48457.35865 B = 4796.41904 C = 4358.34634 I.a = 10.42936 I.b = 105.36590 I.c = 115.95660 incr. from c.a = -0.10641 c.b = -0.05493 c.c = 0.00000 r( 3, 1) = 1.08627(rigid) + 0.00317(Laurie) = 1.08943 r( 4, 1) = 1.08787(rigid) + 0.00317(Laurie) = 1.09103 r( 5, 2) = 1.08532(rigid) + 0.00317(Laurie) = 1.08848 Isot.species 19: A = 48984.07184 B = 4689.30577 C = 4273.77247 I.a = 10.31721 I.b = 107.77267 I.c = 118.25127 incr. from c.a = -0.10582 c.b = -0.05556 c.c = 0.00000 r( 3, 1) = 1.08627(rigid) + 0.00317(Laurie) = 1.08943 r( 4, 1) = 1.08787(rigid) + 0.00317(Laurie) = 1.09103 r( 5, 2) = 1.08532(rigid) + 0.00317(Laurie) = 1.08848 Isot.species 20: A = 49596.68470 B = 4800.40055 C = 4370.71816 I.a = 10.18977 I.b = 105.27851 I.c = 115.62837 incr. from c.a = -0.10517 c.b = -0.05491 c.c = 0.00000 r( 3, 1) = 1.08627(rigid) + 0.00317(Laurie) = 1.08943 r( 4, 1) = 1.08787(rigid) + 0.00317(Laurie) = 1.09103 r( 5, 2) = 1.08532(rigid) + 0.00317(Laurie) = 1.08848 I.obs, I.obs-calc and derivatives: 10.13785 0.00232 ... 8.001 0.902 1.601 2.856 -0.015 3.126 0.011 0.001 0.010 -0.191 0.114 3.200 0.000 6.001 101.66212 0.00437 ... 36.653 64.508 48.648 -0.570 5.174 0.291 0.056 0.034 -0.033 0.749 -0.281 0.000 10.085 4.923 111.96118 0.00905 ... 44.705 65.432 50.270 2.300 5.161 3.434 0.066 0.035 -0.023 0.557 -0.167 0.000 0.000 10.957 10.27293 -0.00087 ... 8.075 0.950 1.681 2.826 0.002 3.155 0.010 0.000 0.010 -0.196 0.116 3.222 0.000 6.016 104.46939 0.00018 ... 38.776 65.924 49.358 -0.543 5.103 0.266 0.055 0.035 -0.031 0.783 -0.292 0.000 10.223 4.853 114.90477 0.00144 ... 46.902 66.896 51.060 2.298 5.106 3.437 0.065 0.034 -0.021 0.586 -0.176 0.000 0.000 10.901 12.57902 0.00432 ... 9.185 0.979 1.556 2.951 -0.059 6.061 0.012 0.003 0.021 -0.206 0.117 3.563 0.002 7.259 102.90969 -0.00010 ... 35.974 66.334 49.018 -0.602 5.191 0.645 0.055 0.033 -0.067 0.723 -0.268 0.001 10.144 5.077 115.65947 0.00386 ... 45.211 67.335 50.595 2.362 5.134 6.734 0.066 0.036 -0.045 0.516 -0.151 0.000 0.000 12.371 12.74956 0.00189 ... 9.267 1.050 1.624 2.917 -0.041 6.130 0.011 0.002 0.021 -0.212 0.119 3.587 0.001 7.291 105.15591 -0.00265 ... 37.818 67.006 50.050 -0.569 5.098 0.582 0.053 0.033 -0.063 0.754 -0.281 0.000 10.256 4.971 118.07665 -0.00204 ... 47.137 68.078 51.694 2.361 5.057 6.740 0.065 0.035 -0.042 0.542 -0.162 0.000 0.000 12.297 10.17774 0.00093 ... 8.094 0.873 1.604 2.857 -0.019 3.125 0.011 0.001 0.010 -0.192 0.116 3.207 0.000 5.996 104.85763 0.00444 ... 37.187 66.326 51.230 -0.593 5.245 0.312 0.057 0.034 -0.034 0.766 -0.292 0.000 10.242 4.991 115.19802 0.00810 ... 45.333 67.221 52.856 2.279 5.227 3.453 0.068 0.035 -0.024 0.573 -0.175 0.000 0.000 11.019 10.39027 0.00323 ... 8.331 0.955 1.600 2.883 -0.028 3.100 0.011 0.002 0.010 -0.199 0.115 3.239 0.000 5.988 102.11781 -0.00345 ... 36.231 65.227 49.064 -0.574 5.157 0.295 0.055 0.034 -0.032 0.746 -0.279 0.000 10.108 4.905 112.67243 0.00386 ... 44.613 66.204 50.685 2.323 5.130 3.411 0.066 0.035 -0.022 0.546 -0.164 0.000 0.000 10.924 12.57270 0.00590 ... 9.183 0.988 1.531 2.949 -0.059 6.064 0.012 0.003 0.021 -0.206 0.115 3.562 0.002 7.261 102.42054 0.00134 ... 35.678 65.654 49.379 -0.598 5.168 0.639 0.054 0.033 -0.066 0.719 -0.269 0.001 10.119 5.054 115.16280 0.00586 ... 44.913 66.664 50.931 2.364 5.111 6.731 0.066 0.036 -0.044 0.512 -0.153 0.000 0.000 12.350 12.78565 0.00479 ... 9.492 1.029 1.527 2.973 -0.069 6.015 0.012 0.004 0.021 -0.212 0.117 3.592 0.003 7.238 102.86436 -0.00624 ... 35.275 66.348 49.779 -0.601 5.150 0.646 0.053 0.032 -0.065 0.716 -0.268 0.001 10.139 5.037 115.82455 0.00104 ... 44.820 67.400 51.326 2.386 5.082 6.688 0.066 0.036 -0.044 0.503 -0.151 0.000 0.000 12.309 10.14825 0.00118 ... 8.005 0.889 1.632 2.858 -0.015 3.124 0.011 0.001 0.010 -0.192 0.116 3.202 0.000 6.000 102.13051 0.00275 ... 36.956 65.157 48.287 -0.573 5.197 0.294 0.056 0.035 -0.033 0.754 -0.280 0.000 10.108 4.945 112.44001 0.00615 ... 45.012 66.067 49.940 2.299 5.184 3.434 0.067 0.035 -0.023 0.561 -0.164 0.000 0.000 10.977 103.86511 -0.00611 ... 39.277 65.368 48.926 -1.008 5.078 0.232 0.112 0.036 -0.030 0.823 -0.308 0.002 10.185 4.616 116.19185 0.00126 ... 47.711 66.418 50.806 4.507 5.126 3.478 0.130 0.034 -0.021 0.619 -0.186 0.000 0.000 11.888 108.95098 0.00351 ... 39.635 67.022 49.998 -0.549 10.143 0.273 0.054 0.067 -0.031 0.777 -0.290 0.000 10.440 7.006 119.24355 -0.00069 ... 47.682 67.953 51.630 2.318 10.118 3.418 0.064 0.069 -0.021 0.584 -0.175 0.000 0.000 13.034 14.73717 0.00737 ... 9.591 1.139 1.799 5.677 -0.001 6.278 0.020 0.000 0.019 -0.219 0.124 3.855 0.001 8.581 104.52142 -0.00268 ... 38.310 66.448 49.625 -1.066 5.077 0.516 0.109 0.035 -0.061 0.794 -0.296 0.000 10.225 4.709 119.43736 0.00238 ... 47.952 67.610 51.444 4.635 5.077 6.820 0.129 0.035 -0.042 0.575 -0.172 0.000 0.000 13.328 12.57990 0.00517 ... 9.159 1.022 1.569 2.940 -0.107 6.082 0.012 0.006 0.021 -0.209 0.117 3.563 0.002 7.245 109.62059 0.00075 ... 38.711 68.073 50.664 -0.572 10.128 0.591 0.052 0.064 -0.062 0.750 -0.279 0.001 10.470 7.120 122.36432 -0.00309 ... 47.922 69.117 52.253 2.381 10.023 6.702 0.064 0.071 -0.041 0.540 -0.162 0.000 0.000 14.400 14.73535 0.00555 ... 9.590 1.140 1.800 5.677 -0.002 6.278 0.020 0.000 0.019 -0.219 0.124 3.855 0.001 8.578 111.59274 0.00191 ... 41.211 68.839 50.914 -1.031 9.961 0.485 0.105 0.068 -0.057 0.820 -0.304 0.000 10.565 6.757 126.49901 -0.00450 ... 50.852 70.001 52.734 4.670 9.961 6.790 0.126 0.068 -0.038 0.600 -0.180 0.000 0.000 15.373 10.53686 -0.00023 ... 8.414 1.008 1.683 2.853 -0.011 3.129 0.010 0.001 0.010 -0.204 0.118 3.263 0.000 6.003 104.87868 -0.00827 ... 38.355 66.597 49.749 -0.546 5.086 0.270 0.054 0.034 -0.031 0.780 -0.291 0.000 10.244 4.836 115.58185 -0.00394 ... 46.822 67.627 51.454 2.321 5.077 3.415 0.065 0.035 -0.021 0.575 -0.172 0.000 0.000 10.870 10.28376 -0.00206 ... 8.079 0.937 1.713 2.828 0.002 3.153 0.010 0.000 0.010 -0.197 0.118 3.224 0.001 6.015 104.98207 -0.00205 ... 39.110 66.613 48.987 -0.545 5.126 0.268 0.055 0.035 -0.032 0.788 -0.291 0.000 10.248 4.875 115.42852 -0.00194 ... 47.241 67.571 50.722 2.297 5.129 3.438 0.066 0.035 -0.022 0.590 -0.172 0.000 0.000 10.922 10.39929 0.00210 ... 8.333 0.943 1.629 2.885 -0.027 3.098 0.011 0.002 0.010 -0.199 0.117 3.241 0.000 5.987 102.60288 -0.00551 ... 36.531 65.901 48.704 -0.577 5.180 0.298 0.055 0.034 -0.033 0.751 -0.278 0.000 10.132 4.926 113.16701 0.00099 ... 44.916 66.866 50.354 2.322 5.153 3.412 0.066 0.036 -0.023 0.551 -0.161 0.000 0.000 10.945 10.43110 0.00175 ... 8.427 0.925 1.602 2.885 -0.032 3.098 0.011 0.002 0.010 -0.199 0.117 3.246 0.001 5.983 105.36191 -0.00399 ... 36.751 67.094 51.686 -0.597 5.226 0.316 0.056 0.034 -0.034 0.763 -0.290 0.000 10.266 4.972 115.95922 0.00262 ... 45.231 68.041 53.311 2.303 5.196 3.430 0.067 0.036 -0.023 0.562 -0.172 0.000 0.000 10.987 10.31488 -0.00233 ... 8.172 0.920 1.684 2.828 -0.003 3.154 0.010 0.000 0.010 -0.197 0.118 3.229 0.000 6.011 107.77279 0.00012 ... 39.355 67.804 51.998 -0.565 5.173 0.286 0.056 0.035 -0.033 0.800 -0.304 0.000 10.384 4.920 118.25157 0.00030 ... 47.578 68.746 53.705 2.278 5.172 3.456 0.066 0.035 -0.023 0.603 -0.185 0.000 0.000 10.964 10.18946 -0.00031 ... 8.100 0.859 1.637 2.860 -0.019 3.123 0.011 0.001 0.010 -0.193 0.118 3.209 0.000 5.995 105.28150 0.00299 ... 37.471 66.931 50.868 -0.596 5.266 0.314 0.057 0.035 -0.035 0.770 -0.290 0.000 10.263 5.011 115.63363 0.00527 ... 45.622 67.812 52.527 2.279 5.248 3.453 0.068 0.036 -0.024 0.577 -0.172 0.000 0.000 11.038 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 1: Chi-squared = 0.0008721625 ALAMDA = 0.10E-03 Constants (value,error,change): R( 2, 1) = 1.34085 +- 0.00042 0.000845 R( 6, 2) = 1.43285 +- 0.00029 0.000851 R( 7, 6) = 1.16042 +- 0.00035 0.001421 R( 3, 1) = 1.08627 +- 0.00144 -0.000734 R( 4, 1) = 1.08787 +- 0.00237 -0.001135 R( 5, 2) = 1.08532 +- 0.00089 0.000318 A( 3, 1, 2) = 120.52945 +- 0.05027 -1.270552 A( 4, 1, 2) = 119.24822 +- 0.35295 -0.151781 A( 5, 2, 1) = 121.95450 +- 0.07526 1.554504 A( 6, 2, 1) = 122.27416 +- 0.02779 0.074157 A( 7, 6, 2) = 179.74935 +- 0.07110 -0.250654 c_a = -0.03278 +- 0.00346 -0.033778 c_b = -0.00535 +- 0.00115 -0.006351 Laurie d_H( 3, 1) = 0.00315 +- 0.00179 0.003148 ------------------------------------------------------------------------------ ITERATION 2 ------------------------------------------------------------------------------ Isot.species 1: A = 49851.69026 B = 4971.39625 C = 4514.13417 I.a = 10.13765 I.b = 101.65736 I.c = 111.95480 incr. from c.a = -0.09006 c.b = -0.06974 c.c = 0.00000 r( 3, 1) = 1.08521(rigid) + 0.00865(Laurie) = 1.09386 r( 4, 1) = 1.08414(rigid) + 0.00865(Laurie) = 1.09279 r( 5, 2) = 1.08366(rigid) + 0.00865(Laurie) = 1.09231 Isot.species 2: A = 49184.74623 B = 4837.64911 C = 4398.25730 I.a = 10.27512 I.b = 104.46789 I.c = 114.90438 incr. from c.a = -0.09067 c.b = -0.07070 c.c = 0.00000 r( 3, 1) = 1.08521(rigid) + 0.00865(Laurie) = 1.09385 r( 4, 1) = 1.08414(rigid) + 0.00865(Laurie) = 1.09279 r( 5, 2) = 1.08366(rigid) + 0.00865(Laurie) = 1.09231 Isot.species 3: A = 40178.61757 B = 4910.98045 C = 4369.64607 I.a = 12.57831 I.b = 102.90797 I.c = 115.65674 incr. from c.a = -0.10031 c.b = -0.07016 c.c = 0.00000 r( 3, 1) = 1.08521(rigid) + 0.00864(Laurie) = 1.09385 r( 4, 1) = 1.08414(rigid) + 0.00864(Laurie) = 1.09279 r( 5, 2) = 1.08366(rigid) + 0.00617(Laurie) = 1.08984 Isot.species 4: A = 39635.51540 B = 4805.95768 C = 4279.99585 I.a = 12.75066 I.b = 105.15677 I.c = 118.07932 incr. from c.a = -0.10096 c.b = -0.07093 c.c = 0.00000 r( 3, 1) = 1.08521(rigid) + 0.00864(Laurie) = 1.09385 r( 4, 1) = 1.08414(rigid) + 0.00864(Laurie) = 1.09279 r( 5, 2) = 1.08366(rigid) + 0.00617(Laurie) = 1.08984 Isot.species 5: A = 49651.79730 B = 4819.82908 C = 4387.21183 I.a = 10.17846 I.b = 104.85414 I.c = 115.19367 incr. from c.a = -0.09024 c.b = -0.07083 c.c = 0.00000 r( 3, 1) = 1.08521(rigid) + 0.00865(Laurie) = 1.09385 r( 4, 1) = 1.08414(rigid) + 0.00865(Laurie) = 1.09279 r( 5, 2) = 1.08366(rigid) + 0.00865(Laurie) = 1.09231 Isot.species 6: A = 48647.21712 B = 4948.83755 C = 4485.46135 I.a = 10.38865 I.b = 102.12075 I.c = 112.67046 incr. from c.a = -0.09116 c.b = -0.06990 c.c = 0.00000 r( 3, 1) = 1.08521(rigid) + 0.00865(Laurie) = 1.09385 r( 4, 1) = 1.08414(rigid) + 0.00865(Laurie) = 1.09279 r( 5, 2) = 1.08366(rigid) + 0.00865(Laurie) = 1.09231 Isot.species 7: A = 40202.86085 B = 4934.46180 C = 4388.52271 I.a = 12.57072 I.b = 102.41826 I.c = 115.15926 incr. from c.a = -0.10028 c.b = -0.06999 c.c = 0.00000 r( 3, 1) = 1.08521(rigid) + 0.00865(Laurie) = 1.09385 r( 4, 1) = 1.08414(rigid) + 0.00865(Laurie) = 1.09279 r( 5, 2) = 1.08366(rigid) + 0.00617(Laurie) = 1.08984 Isot.species 8: A = 39531.29546 B = 4912.81538 C = 4363.29474 I.a = 12.78428 I.b = 102.86953 I.c = 115.82509 incr. from c.a = -0.10114 c.b = -0.07014 c.c = 0.00000 r( 3, 1) = 1.08521(rigid) + 0.00864(Laurie) = 1.09385 r( 4, 1) = 1.08414(rigid) + 0.00864(Laurie) = 1.09279 r( 5, 2) = 1.08366(rigid) + 0.00617(Laurie) = 1.08984 Isot.species 9: A = 49796.83581 B = 4948.56076 C = 4494.84339 I.a = 10.14882 I.b = 102.12646 I.c = 112.43529 incr. from c.a = -0.09011 c.b = -0.06990 c.c = 0.00000 r( 3, 1) = 1.08521(rigid) + 0.00865(Laurie) = 1.09385 r( 4, 1) = 1.08414(rigid) + 0.00865(Laurie) = 1.09279 r( 5, 2) = 1.08366(rigid) + 0.00865(Laurie) = 1.09231 Isot.species 10: A = 41583.26035 B = 4865.55435 C = 4349.54248 I.a = 12.15342 I.b = 103.86874 I.c = 116.19130 incr. from c.a = -0.09867 c.b = -0.07047 c.c = 0.00000 r( 3, 1) = 1.08521(rigid) + 0.00617(Laurie) = 1.09138 r( 4, 1) = 1.08414(rigid) + 0.00865(Laurie) = 1.09279 r( 5, 2) = 1.08366(rigid) + 0.00865(Laurie) = 1.09231 Isot.species 11: A = 49848.59572 B = 4638.80358 C = 4238.10292 I.a = 10.13828 I.b = 108.94598 I.c = 119.24652 incr. from c.a = -0.09006 c.b = -0.07220 c.c = 0.00000 r( 3, 1) = 1.08521(rigid) + 0.00865(Laurie) = 1.09385 r( 4, 1) = 1.08414(rigid) + 0.00617(Laurie) = 1.09032 r( 5, 2) = 1.08366(rigid) + 0.00865(Laurie) = 1.09231 Isot.species 12: A = 34297.86870 B = 4835.18426 C = 4231.40184 I.a = 14.73500 I.b = 104.52115 I.c = 119.43536 incr. from c.a = -0.10850 c.b = -0.07071 c.c = 0.00000 r( 3, 1) = 1.08521(rigid) + 0.00617(Laurie) = 1.09138 r( 4, 1) = 1.08414(rigid) + 0.00864(Laurie) = 1.09279 r( 5, 2) = 1.08366(rigid) + 0.00617(Laurie) = 1.08984 Isot.species 13: A = 40175.75016 B = 4610.38144 C = 4129.94156 I.a = 12.57921 I.b = 109.61761 I.c = 122.36953 incr. from c.a = -0.10030 c.b = -0.07241 c.c = 0.00000 r( 3, 1) = 1.08521(rigid) + 0.00864(Laurie) = 1.09385 r( 4, 1) = 1.08414(rigid) + 0.00617(Laurie) = 1.09032 r( 5, 2) = 1.08366(rigid) + 0.00617(Laurie) = 1.08984 Isot.species 14: A = 34297.87040 B = 4529.01224 C = 3994.97758 I.a = 14.73500 I.b = 111.58703 I.c = 126.50359 incr. from c.a = -0.10851 c.b = -0.07306 c.c = 0.00000 r( 3, 1) = 1.08521(rigid) + 0.00617(Laurie) = 1.09138 r( 4, 1) = 1.08414(rigid) + 0.00617(Laurie) = 1.09031 r( 5, 2) = 1.08366(rigid) + 0.00617(Laurie) = 1.08983 Isot.species 15: A = 47958.51504 B = 4818.38568 C = 4372.31910 I.a = 10.53784 I.b = 104.88555 I.c = 115.58603 incr. from c.a = -0.09181 c.b = -0.07084 c.c = 0.00000 r( 3, 1) = 1.08521(rigid) + 0.00864(Laurie) = 1.09385 r( 4, 1) = 1.08414(rigid) + 0.00864(Laurie) = 1.09279 r( 5, 2) = 1.08366(rigid) + 0.00864(Laurie) = 1.09231 Isot.species 16: A = 49129.12378 B = 4813.96647 C = 4378.22277 I.a = 10.28675 I.b = 104.98183 I.c = 115.43017 incr. from c.a = -0.09072 c.b = -0.07087 c.c = 0.00000 r( 3, 1) = 1.08521(rigid) + 0.00864(Laurie) = 1.09385 r( 4, 1) = 1.08414(rigid) + 0.00864(Laurie) = 1.09279 r( 5, 2) = 1.08366(rigid) + 0.00864(Laurie) = 1.09231 Isot.species 17: A = 48601.38622 B = 4925.38722 C = 4465.79350 I.a = 10.39845 I.b = 102.60696 I.c = 113.16668 incr. from c.a = -0.09120 c.b = -0.07006 c.c = 0.00000 r( 3, 1) = 1.08521(rigid) + 0.00864(Laurie) = 1.09385 r( 4, 1) = 1.08414(rigid) + 0.00864(Laurie) = 1.09279 r( 5, 2) = 1.08366(rigid) + 0.00864(Laurie) = 1.09231 Isot.species 18: A = 48452.06557 B = 4796.38269 C = 4358.23555 I.a = 10.43049 I.b = 105.36670 I.c = 115.95954 incr. from c.a = -0.09135 c.b = -0.07100 c.c = 0.00000 r( 3, 1) = 1.08521(rigid) + 0.00864(Laurie) = 1.09385 r( 4, 1) = 1.08414(rigid) + 0.00864(Laurie) = 1.09279 r( 5, 2) = 1.08366(rigid) + 0.00864(Laurie) = 1.09231 Isot.species 19: A = 48980.11651 B = 4689.30334 C = 4273.69432 I.a = 10.31804 I.b = 107.77273 I.c = 118.25343 incr. from c.a = -0.09085 c.b = -0.07181 c.c = 0.00000 r( 3, 1) = 1.08521(rigid) + 0.00864(Laurie) = 1.09385 r( 4, 1) = 1.08414(rigid) + 0.00864(Laurie) = 1.09279 r( 5, 2) = 1.08366(rigid) + 0.00864(Laurie) = 1.09231 Isot.species 20: A = 49590.61700 B = 4800.39687 C = 4370.62345 I.a = 10.19102 I.b = 105.27859 I.c = 115.63087 incr. from c.a = -0.09029 c.b = -0.07097 c.c = 0.00000 r( 3, 1) = 1.08521(rigid) + 0.00864(Laurie) = 1.09385 r( 4, 1) = 1.08414(rigid) + 0.00864(Laurie) = 1.09279 r( 5, 2) = 1.08366(rigid) + 0.00864(Laurie) = 1.09231 I.obs, I.obs-calc and derivatives: 10.13785 0.00020 ... 7.985 0.908 1.577 2.864 -0.016 3.135 0.011 0.001 0.010 -0.191 0.113 3.198 0.000 6.017 101.66212 0.00476 ... 36.682 64.484 48.695 -0.570 5.186 0.291 0.056 0.034 -0.033 0.748 -0.278 0.000 10.086 4.935 111.96118 0.00637 ... 44.715 65.418 50.296 2.306 5.172 3.440 0.067 0.035 -0.023 0.556 -0.165 0.000 0.000 10.980 10.27293 -0.00218 ... 8.059 0.956 1.656 2.834 0.000 3.164 0.010 0.000 0.010 -0.196 0.116 3.220 0.000 6.031 104.46939 0.00150 ... 38.805 65.899 49.407 -0.543 5.115 0.266 0.055 0.034 -0.031 0.781 -0.290 0.000 10.224 4.865 114.90477 0.00039 ... 46.912 66.881 51.087 2.304 5.117 3.443 0.065 0.034 -0.021 0.585 -0.174 0.000 0.000 10.924 12.57902 0.00072 ... 9.167 0.985 1.532 2.958 -0.059 6.071 0.012 0.003 0.021 -0.206 0.116 3.561 0.002 7.273 102.90969 0.00173 ... 36.003 66.310 49.063 -0.602 5.203 0.644 0.055 0.033 -0.067 0.722 -0.265 0.001 10.144 5.088 115.65947 0.00273 ... 45.219 67.322 50.618 2.368 5.146 6.740 0.067 0.036 -0.045 0.516 -0.148 0.000 0.000 12.392 12.74956 -0.00110 ... 9.249 1.057 1.599 2.925 -0.042 6.140 0.011 0.002 0.021 -0.211 0.118 3.585 0.001 7.305 105.15591 -0.00087 ... 37.848 66.981 50.097 -0.569 5.110 0.581 0.054 0.033 -0.063 0.752 -0.278 0.000 10.257 4.982 118.07665 -0.00267 ... 47.146 68.065 51.719 2.367 5.069 6.746 0.065 0.035 -0.042 0.541 -0.160 0.000 0.000 12.318 10.17774 -0.00073 ... 8.077 0.879 1.580 2.865 -0.020 3.134 0.011 0.001 0.010 -0.192 0.115 3.205 0.000 6.012 104.85763 0.00350 ... 37.218 66.302 51.278 -0.593 5.257 0.311 0.057 0.034 -0.034 0.764 -0.289 0.000 10.243 5.003 115.19802 0.00435 ... 45.344 67.207 52.883 2.285 5.238 3.459 0.068 0.035 -0.024 0.572 -0.173 0.000 0.000 11.043 10.39027 0.00162 ... 8.314 0.961 1.576 2.891 -0.029 3.108 0.011 0.002 0.010 -0.198 0.115 3.237 0.000 6.004 102.11781 -0.00294 ... 36.260 65.203 49.110 -0.574 5.169 0.295 0.055 0.033 -0.033 0.745 -0.277 0.000 10.109 4.916 112.67243 0.00197 ... 44.622 66.190 50.710 2.329 5.142 3.417 0.066 0.035 -0.022 0.545 -0.162 0.000 0.000 10.948 12.57270 0.00198 ... 9.166 0.994 1.508 2.957 -0.059 6.075 0.012 0.003 0.021 -0.205 0.115 3.560 0.002 7.276 102.42054 0.00228 ... 35.708 65.630 49.424 -0.598 5.180 0.638 0.054 0.032 -0.066 0.717 -0.266 0.001 10.120 5.065 115.16280 0.00354 ... 44.922 66.651 50.954 2.370 5.122 6.737 0.066 0.036 -0.044 0.511 -0.151 0.000 0.000 12.371 12.78565 0.00137 ... 9.474 1.036 1.504 2.981 -0.070 6.026 0.012 0.004 0.022 -0.212 0.116 3.591 0.003 7.253 102.86436 -0.00517 ... 35.305 66.324 49.823 -0.601 5.161 0.644 0.054 0.032 -0.065 0.714 -0.265 0.001 10.140 5.047 115.82455 -0.00054 ... 44.828 67.387 51.349 2.392 5.093 6.694 0.066 0.036 -0.044 0.502 -0.148 0.000 0.000 12.331 10.14825 -0.00056 ... 7.989 0.895 1.608 2.866 -0.016 3.133 0.011 0.001 0.010 -0.192 0.115 3.200 0.000 6.016 102.13051 0.00404 ... 36.984 65.132 48.334 -0.573 5.210 0.293 0.056 0.034 -0.033 0.752 -0.277 0.000 10.109 4.957 112.44001 0.00472 ... 45.021 66.053 49.965 2.305 5.195 3.440 0.067 0.035 -0.023 0.560 -0.162 0.000 0.000 11.000 103.86511 -0.00363 ... 39.305 65.342 48.977 -1.008 5.090 0.232 0.112 0.036 -0.030 0.822 -0.305 0.002 10.186 4.628 116.19185 0.00054 ... 47.720 66.402 50.833 4.512 5.137 3.484 0.130 0.034 -0.022 0.618 -0.184 0.000 0.000 11.909 108.95098 0.00500 ... 39.670 66.995 50.045 -0.549 10.161 0.272 0.054 0.067 -0.031 0.776 -0.287 0.000 10.441 7.019 119.24355 -0.00297 ... 47.697 67.938 51.656 2.324 10.134 3.424 0.065 0.068 -0.021 0.583 -0.173 0.000 0.000 13.057 14.73717 0.00217 ... 9.573 1.146 1.773 5.686 -0.003 6.288 0.020 0.000 0.019 -0.218 0.123 3.853 0.001 8.594 104.52142 0.00027 ... 38.339 66.422 49.674 -1.067 5.089 0.514 0.109 0.034 -0.061 0.793 -0.294 0.000 10.226 4.720 119.43736 0.00199 ... 47.960 67.595 51.470 4.640 5.089 6.826 0.130 0.034 -0.042 0.574 -0.170 0.000 0.000 13.347 12.57990 0.00070 ... 9.141 1.030 1.546 2.948 -0.109 6.093 0.012 0.006 0.021 -0.209 0.116 3.561 0.002 7.259 109.62059 0.00298 ... 38.747 68.046 50.709 -0.572 10.146 0.590 0.053 0.064 -0.062 0.748 -0.276 0.001 10.471 7.132 122.36432 -0.00521 ... 47.937 69.102 52.278 2.387 10.039 6.708 0.064 0.070 -0.041 0.539 -0.159 0.000 0.000 14.422 14.73535 0.00036 ... 9.571 1.148 1.775 5.685 -0.006 6.289 0.020 0.000 0.019 -0.219 0.123 3.853 0.001 8.590 111.59274 0.00571 ... 41.246 68.810 50.962 -1.031 9.980 0.483 0.106 0.067 -0.058 0.819 -0.301 0.000 10.566 6.769 126.49901 -0.00458 ... 50.866 69.985 52.760 4.675 9.977 6.796 0.126 0.068 -0.038 0.599 -0.178 0.000 0.000 15.392 10.53686 -0.00098 ... 8.397 1.014 1.658 2.861 -0.012 3.138 0.010 0.001 0.010 -0.204 0.118 3.260 0.000 6.019 104.87868 -0.00686 ... 38.384 66.572 49.798 -0.546 5.099 0.269 0.054 0.034 -0.031 0.778 -0.288 0.000 10.245 4.847 115.58185 -0.00418 ... 46.830 67.613 51.480 2.327 5.088 3.421 0.065 0.034 -0.021 0.574 -0.170 0.000 0.000 10.894 10.28376 -0.00298 ... 8.062 0.943 1.688 2.836 0.000 3.162 0.010 0.000 0.010 -0.196 0.118 3.222 0.001 6.030 104.98207 0.00024 ... 39.138 66.587 49.037 -0.546 5.138 0.268 0.056 0.035 -0.032 0.787 -0.288 0.000 10.249 4.887 115.42852 -0.00165 ... 47.249 67.557 50.748 2.303 5.141 3.444 0.066 0.035 -0.022 0.589 -0.170 0.000 0.000 10.945 10.39929 0.00085 ... 8.317 0.950 1.604 2.893 -0.029 3.106 0.011 0.002 0.010 -0.199 0.116 3.239 0.000 6.003 102.60288 -0.00408 ... 36.559 65.876 48.750 -0.577 5.192 0.297 0.056 0.034 -0.033 0.749 -0.276 0.000 10.133 4.938 113.16701 0.00033 ... 44.925 66.852 50.378 2.328 5.165 3.418 0.067 0.035 -0.023 0.550 -0.159 0.000 0.000 10.969 10.43110 0.00061 ... 8.410 0.931 1.578 2.893 -0.033 3.107 0.011 0.002 0.010 -0.199 0.117 3.244 0.001 5.999 105.36191 -0.00479 ... 36.782 67.069 51.734 -0.596 5.238 0.315 0.056 0.033 -0.034 0.761 -0.287 0.000 10.267 4.984 115.95922 -0.00033 ... 45.242 68.027 53.337 2.309 5.207 3.436 0.067 0.035 -0.024 0.561 -0.170 0.000 0.000 11.010 10.31488 -0.00316 ... 8.155 0.926 1.660 2.836 -0.004 3.163 0.010 0.000 0.010 -0.197 0.118 3.226 0.000 6.026 107.77279 0.00007 ... 39.385 67.779 52.049 -0.565 5.185 0.285 0.056 0.034 -0.033 0.799 -0.301 0.000 10.385 4.932 118.25157 -0.00186 ... 47.589 68.731 53.733 2.284 5.183 3.462 0.067 0.035 -0.023 0.602 -0.183 0.000 0.000 10.987 10.18946 -0.00156 ... 8.083 0.865 1.612 2.868 -0.021 3.131 0.011 0.001 0.010 -0.192 0.117 3.206 0.000 6.011 105.28150 0.00291 ... 37.501 66.906 50.917 -0.595 5.278 0.313 0.057 0.034 -0.035 0.769 -0.288 0.000 10.264 5.023 115.63363 0.00276 ... 45.633 67.798 52.553 2.285 5.260 3.459 0.068 0.035 -0.024 0.576 -0.170 0.000 0.000 11.062 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 2: Chi-squared = 0.0005232397 ALAMDA = 0.10E-04 Constants (value,error,change): R( 2, 1) = 1.33945 +- 0.00073 -0.001396 R( 6, 2) = 1.43250 +- 0.00060 -0.000351 R( 7, 6) = 1.16063 +- 0.00066 0.000207 R( 3, 1) = 1.08521 +- 0.00190 -0.001057 R( 4, 1) = 1.08414 +- 0.00394 -0.003722 R( 5, 2) = 1.08366 +- 0.00148 -0.001654 A( 3, 1, 2) = 120.46126 +- 0.05385 -0.068185 A( 4, 1, 2) = 119.53255 +- 0.55942 0.284333 A( 5, 2, 1) = 121.91459 +- 0.08493 -0.039917 A( 6, 2, 1) = 122.28123 +- 0.05918 0.007074 A( 7, 6, 2) = 179.53884 +- 0.14227 -0.210507 c_a = -0.02816 +- 0.00476 0.004618 c_b = -0.00691 +- 0.00158 -0.001564 Laurie d_H( 3, 1) = 0.00860 +- 0.00375 0.005450 ------------------------------------------------------------------------------ ITERATION 3 ------------------------------------------------------------------------------ Isot.species 1: A = 49839.67335 B = 4971.40744 C = 4514.03956 I.a = 10.14009 I.b = 101.65713 I.c = 111.95715 incr. from c.a = -0.08412 c.b = -0.07581 c.c = 0.00000 r( 3, 1) = 1.07861(rigid) + 0.02818(Laurie) = 1.10680 r( 4, 1) = 1.07548(rigid) + 0.02818(Laurie) = 1.10366 r( 5, 2) = 1.07645(rigid) + 0.02818(Laurie) = 1.10463 Isot.species 2: A = 49180.59267 B = 4837.72225 C = 4398.27818 I.a = 10.27598 I.b = 104.46631 I.c = 114.90383 incr. from c.a = -0.08469 c.b = -0.07685 c.c = 0.00000 r( 3, 1) = 1.07861(rigid) + 0.02818(Laurie) = 1.10679 r( 4, 1) = 1.07548(rigid) + 0.02818(Laurie) = 1.10366 r( 5, 2) = 1.07645(rigid) + 0.02818(Laurie) = 1.10462 Isot.species 3: A = 40176.02255 B = 4911.03755 C = 4369.68001 I.a = 12.57912 I.b = 102.90677 I.c = 115.65584 incr. from c.a = -0.09369 c.b = -0.07626 c.c = 0.00000 r( 3, 1) = 1.07861(rigid) + 0.02817(Laurie) = 1.10679 r( 4, 1) = 1.07548(rigid) + 0.02817(Laurie) = 1.10365 r( 5, 2) = 1.07645(rigid) + 0.02012(Laurie) = 1.09656 Isot.species 4: A = 39635.98264 B = 4806.02944 C = 4280.07612 I.a = 12.75051 I.b = 105.15520 I.c = 118.07711 incr. from c.a = -0.09429 c.b = -0.07710 c.c = 0.00000 r( 3, 1) = 1.07861(rigid) + 0.02817(Laurie) = 1.10679 r( 4, 1) = 1.07548(rigid) + 0.02817(Laurie) = 1.10365 r( 5, 2) = 1.07645(rigid) + 0.02012(Laurie) = 1.09656 Isot.species 5: A = 49646.08822 B = 4819.85411 C = 4387.18007 I.a = 10.17963 I.b = 104.85359 I.c = 115.19450 incr. from c.a = -0.08428 c.b = -0.07699 c.c = 0.00000 r( 3, 1) = 1.07861(rigid) + 0.02818(Laurie) = 1.10679 r( 4, 1) = 1.07548(rigid) + 0.02818(Laurie) = 1.10366 r( 5, 2) = 1.07645(rigid) + 0.02818(Laurie) = 1.10462 Isot.species 6: A = 48641.92049 B = 4948.92730 C = 4485.48742 I.a = 10.38978 I.b = 102.11890 I.c = 112.66981 incr. from c.a = -0.08515 c.b = -0.07598 c.c = 0.00000 r( 3, 1) = 1.07861(rigid) + 0.02818(Laurie) = 1.10679 r( 4, 1) = 1.07548(rigid) + 0.02818(Laurie) = 1.10366 r( 5, 2) = 1.07645(rigid) + 0.02818(Laurie) = 1.10462 Isot.species 7: A = 40197.45991 B = 4934.47849 C = 4388.49150 I.a = 12.57241 I.b = 102.41792 I.c = 115.16007 incr. from c.a = -0.09367 c.b = -0.07608 c.c = 0.00000 r( 3, 1) = 1.07861(rigid) + 0.02818(Laurie) = 1.10679 r( 4, 1) = 1.07548(rigid) + 0.02818(Laurie) = 1.10366 r( 5, 2) = 1.07645(rigid) + 0.02012(Laurie) = 1.09657 Isot.species 8: A = 39529.83296 B = 4912.90984 C = 4363.37300 I.a = 12.78475 I.b = 102.86755 I.c = 115.82301 incr. from c.a = -0.09447 c.b = -0.07624 c.c = 0.00000 r( 3, 1) = 1.07861(rigid) + 0.02817(Laurie) = 1.10679 r( 4, 1) = 1.07548(rigid) + 0.02817(Laurie) = 1.10365 r( 5, 2) = 1.07645(rigid) + 0.02012(Laurie) = 1.09656 Isot.species 9: A = 49789.93909 B = 4948.61705 C = 4494.82817 I.a = 10.15022 I.b = 102.12530 I.c = 112.43567 incr. from c.a = -0.08416 c.b = -0.07598 c.c = 0.00000 r( 3, 1) = 1.07861(rigid) + 0.02818(Laurie) = 1.10679 r( 4, 1) = 1.07548(rigid) + 0.02818(Laurie) = 1.10366 r( 5, 2) = 1.07645(rigid) + 0.02818(Laurie) = 1.10462 Isot.species 10: A = 41577.18750 B = 4865.60840 C = 4349.53329 I.a = 12.15520 I.b = 103.86759 I.c = 116.19155 incr. from c.a = -0.09216 c.b = -0.07660 c.c = 0.00000 r( 3, 1) = 1.07861(rigid) + 0.02012(Laurie) = 1.09874 r( 4, 1) = 1.07548(rigid) + 0.02818(Laurie) = 1.10366 r( 5, 2) = 1.07645(rigid) + 0.02818(Laurie) = 1.10462 Isot.species 11: A = 49836.95157 B = 4638.87929 C = 4238.06973 I.a = 10.14065 I.b = 108.94420 I.c = 119.24745 incr. from c.a = -0.08412 c.b = -0.07848 c.c = 0.00000 r( 3, 1) = 1.07861(rigid) + 0.02818(Laurie) = 1.10679 r( 4, 1) = 1.07548(rigid) + 0.02012(Laurie) = 1.09561 r( 5, 2) = 1.07645(rigid) + 0.02818(Laurie) = 1.10462 Isot.species 12: A = 34295.85656 B = 4835.24034 C = 4231.44978 I.a = 14.73586 I.b = 104.51994 I.c = 119.43401 incr. from c.a = -0.10135 c.b = -0.07686 c.c = 0.00000 r( 3, 1) = 1.07861(rigid) + 0.02012(Laurie) = 1.09873 r( 4, 1) = 1.07548(rigid) + 0.02817(Laurie) = 1.10365 r( 5, 2) = 1.07645(rigid) + 0.02012(Laurie) = 1.09656 Isot.species 13: A = 40171.02426 B = 4610.45933 C = 4129.96476 I.a = 12.58069 I.b = 109.61576 I.c = 122.36884 incr. from c.a = -0.09369 c.b = -0.07871 c.c = 0.00000 r( 3, 1) = 1.07861(rigid) + 0.02817(Laurie) = 1.10679 r( 4, 1) = 1.07548(rigid) + 0.02012(Laurie) = 1.09560 r( 5, 2) = 1.07645(rigid) + 0.02012(Laurie) = 1.09656 Isot.species 14: A = 34296.03955 B = 4529.12594 C = 3995.06654 I.a = 14.73578 I.b = 111.58423 I.c = 126.50077 incr. from c.a = -0.10135 c.b = -0.07942 c.c = 0.00000 r( 3, 1) = 1.07861(rigid) + 0.02011(Laurie) = 1.09872 r( 4, 1) = 1.07548(rigid) + 0.02011(Laurie) = 1.09559 r( 5, 2) = 1.07645(rigid) + 0.02011(Laurie) = 1.09656 Isot.species 15: A = 47961.02254 B = 4818.52683 C = 4372.45247 I.a = 10.53729 I.b = 104.88247 I.c = 115.58251 incr. from c.a = -0.08575 c.b = -0.07700 c.c = 0.00000 r( 3, 1) = 1.07861(rigid) + 0.02817(Laurie) = 1.10679 r( 4, 1) = 1.07548(rigid) + 0.02817(Laurie) = 1.10365 r( 5, 2) = 1.07645(rigid) + 0.02817(Laurie) = 1.10462 Isot.species 16: A = 49130.04463 B = 4814.08656 C = 4378.32286 I.a = 10.28656 I.b = 104.97921 I.c = 115.42753 incr. from c.a = -0.08473 c.b = -0.07703 c.c = 0.00000 r( 3, 1) = 1.07861(rigid) + 0.02817(Laurie) = 1.10679 r( 4, 1) = 1.07548(rigid) + 0.02817(Laurie) = 1.10365 r( 5, 2) = 1.07645(rigid) + 0.02817(Laurie) = 1.10462 Isot.species 17: A = 48600.63245 B = 4925.52179 C = 4465.89488 I.a = 10.39861 I.b = 102.60416 I.c = 113.16411 incr. from c.a = -0.08518 c.b = -0.07616 c.c = 0.00000 r( 3, 1) = 1.07861(rigid) + 0.02817(Laurie) = 1.10679 r( 4, 1) = 1.07548(rigid) + 0.02817(Laurie) = 1.10365 r( 5, 2) = 1.07645(rigid) + 0.02817(Laurie) = 1.10462 Isot.species 18: A = 48452.78721 B = 4796.48758 C = 4358.32260 I.a = 10.43034 I.b = 105.36439 I.c = 115.95723 incr. from c.a = -0.08532 c.b = -0.07717 c.c = 0.00000 r( 3, 1) = 1.07861(rigid) + 0.02817(Laurie) = 1.10679 r( 4, 1) = 1.07548(rigid) + 0.02817(Laurie) = 1.10365 r( 5, 2) = 1.07645(rigid) + 0.02817(Laurie) = 1.10462 Isot.species 19: A = 48982.25966 B = 4689.38241 C = 4273.76743 I.a = 10.31759 I.b = 107.77091 I.c = 118.25141 incr. from c.a = -0.08485 c.b = -0.07805 c.c = 0.00000 r( 3, 1) = 1.07861(rigid) + 0.02817(Laurie) = 1.10679 r( 4, 1) = 1.07548(rigid) + 0.02817(Laurie) = 1.10365 r( 5, 2) = 1.07645(rigid) + 0.02817(Laurie) = 1.10462 Isot.species 20: A = 49590.38447 B = 4800.46056 C = 4370.66643 I.a = 10.19107 I.b = 105.27719 I.c = 115.62974 incr. from c.a = -0.08433 c.b = -0.07715 c.c = 0.00000 r( 3, 1) = 1.07861(rigid) + 0.02817(Laurie) = 1.10679 r( 4, 1) = 1.07548(rigid) + 0.02817(Laurie) = 1.10365 r( 5, 2) = 1.07645(rigid) + 0.02817(Laurie) = 1.10462 I.obs, I.obs-calc and derivatives: 10.13785 -0.00224 ... 7.938 0.925 1.515 2.885 -0.013 3.157 0.011 0.001 0.010 -0.190 0.112 3.198 0.000 6.063 101.66212 0.00499 ... 36.765 64.413 48.787 -0.568 5.208 0.293 0.056 0.034 -0.033 0.744 -0.271 0.000 10.086 4.961 111.96118 0.00403 ... 44.749 65.366 50.326 2.329 5.197 3.463 0.067 0.035 -0.023 0.554 -0.159 0.000 0.000 11.051 10.27293 -0.00305 ... 8.012 0.973 1.591 2.856 0.003 3.185 0.010 0.000 0.010 -0.195 0.114 3.219 0.000 6.078 104.46939 0.00308 ... 38.888 65.826 49.505 -0.541 5.137 0.268 0.056 0.035 -0.032 0.778 -0.282 0.000 10.224 4.891 114.90477 0.00094 ... 46.947 66.827 51.121 2.327 5.142 3.466 0.066 0.034 -0.022 0.583 -0.168 0.000 0.000 10.995 12.57902 -0.00010 ... 9.117 1.004 1.468 2.980 -0.056 6.092 0.012 0.003 0.022 -0.205 0.115 3.561 0.002 7.313 102.90969 0.00292 ... 36.085 66.241 49.150 -0.600 5.225 0.648 0.055 0.033 -0.067 0.719 -0.258 0.001 10.145 5.115 115.65947 0.00363 ... 45.250 67.273 50.642 2.391 5.171 6.763 0.067 0.036 -0.046 0.514 -0.143 0.000 0.000 12.457 12.74956 -0.00095 ... 9.199 1.075 1.535 2.946 -0.040 6.161 0.012 0.002 0.021 -0.210 0.116 3.584 0.001 7.345 105.15591 0.00070 ... 37.932 66.911 50.189 -0.567 5.131 0.585 0.054 0.033 -0.063 0.749 -0.271 0.000 10.257 5.009 118.07665 -0.00046 ... 47.179 68.014 51.748 2.390 5.094 6.769 0.066 0.035 -0.042 0.538 -0.154 0.000 0.000 12.383 10.17774 -0.00190 ... 8.029 0.896 1.517 2.887 -0.017 3.155 0.011 0.001 0.011 -0.191 0.113 3.204 0.000 6.058 104.85763 0.00404 ... 37.305 66.229 51.372 -0.590 5.279 0.313 0.057 0.034 -0.035 0.761 -0.281 0.000 10.243 5.029 115.19802 0.00352 ... 45.381 67.153 52.914 2.309 5.263 3.481 0.069 0.035 -0.024 0.570 -0.167 0.000 0.000 11.114 10.39027 0.00049 ... 8.266 0.979 1.513 2.913 -0.026 3.130 0.011 0.001 0.010 -0.197 0.113 3.237 0.000 6.050 102.11781 -0.00109 ... 36.343 65.131 49.201 -0.572 5.190 0.297 0.056 0.034 -0.033 0.741 -0.269 0.000 10.109 4.942 112.67243 0.00262 ... 44.656 66.138 50.739 2.352 5.166 3.440 0.067 0.035 -0.022 0.543 -0.156 0.000 0.000 11.019 12.57270 0.00029 ... 9.116 1.013 1.446 2.979 -0.056 6.095 0.012 0.003 0.022 -0.204 0.113 3.560 0.002 7.316 102.42054 0.00263 ... 35.792 65.561 49.510 -0.596 5.202 0.641 0.055 0.033 -0.066 0.714 -0.259 0.001 10.120 5.092 115.16280 0.00272 ... 44.955 66.602 50.980 2.393 5.147 6.760 0.067 0.036 -0.045 0.509 -0.146 0.000 0.000 12.436 12.78565 0.00090 ... 9.422 1.054 1.442 3.003 -0.067 6.046 0.012 0.004 0.022 -0.211 0.114 3.590 0.003 7.292 102.86436 -0.00320 ... 35.390 66.254 49.908 -0.598 5.183 0.648 0.054 0.032 -0.066 0.711 -0.257 0.001 10.140 5.074 115.82455 0.00154 ... 44.859 67.337 51.373 2.415 5.118 6.717 0.067 0.036 -0.044 0.500 -0.143 0.000 0.000 12.395 10.14825 -0.00197 ... 7.942 0.913 1.543 2.887 -0.013 3.154 0.011 0.001 0.010 -0.191 0.113 3.199 0.000 6.062 102.13051 0.00520 ... 37.065 65.061 48.427 -0.571 5.231 0.295 0.057 0.035 -0.034 0.749 -0.270 0.000 10.109 4.983 112.44001 0.00434 ... 45.054 66.001 49.994 2.328 5.220 3.463 0.068 0.035 -0.023 0.558 -0.156 0.000 0.000 11.072 103.86511 -0.00247 ... 39.388 65.265 49.080 -1.005 5.112 0.234 0.113 0.036 -0.031 0.818 -0.298 0.002 10.186 4.654 116.19185 0.00030 ... 47.754 66.345 50.870 4.536 5.162 3.507 0.131 0.034 -0.022 0.616 -0.178 0.000 0.000 11.974 108.95098 0.00677 ... 39.758 66.922 50.140 -0.547 10.184 0.274 0.055 0.067 -0.031 0.772 -0.279 0.000 10.441 7.039 119.24355 -0.00390 ... 47.737 67.884 51.689 2.347 10.161 3.446 0.065 0.068 -0.021 0.581 -0.167 0.000 0.000 13.123 14.73717 0.00131 ... 9.522 1.165 1.706 5.708 0.001 6.309 0.020 0.000 0.019 -0.217 0.121 3.852 0.001 8.628 104.52142 0.00148 ... 38.423 66.348 49.772 -1.063 5.111 0.518 0.110 0.035 -0.062 0.789 -0.286 0.000 10.226 4.747 119.43736 0.00335 ... 47.991 67.541 51.502 4.664 5.113 6.849 0.130 0.035 -0.042 0.572 -0.164 0.000 0.000 13.406 12.57990 -0.00078 ... 9.091 1.048 1.483 2.970 -0.106 6.114 0.012 0.006 0.021 -0.208 0.115 3.561 0.002 7.298 109.62059 0.00483 ... 38.835 67.975 50.799 -0.570 10.169 0.594 0.053 0.064 -0.062 0.745 -0.269 0.001 10.471 7.153 122.36432 -0.00453 ... 47.974 69.051 52.306 2.410 10.066 6.730 0.065 0.070 -0.041 0.537 -0.154 0.000 0.000 14.481 14.73535 -0.00043 ... 9.520 1.167 1.708 5.708 -0.002 6.310 0.020 0.000 0.019 -0.218 0.122 3.852 0.001 8.623 111.59274 0.00852 ... 41.334 68.734 51.063 -1.028 10.003 0.487 0.106 0.067 -0.058 0.815 -0.294 0.000 10.566 6.790 126.49901 -0.00176 ... 50.902 69.929 52.795 4.699 10.004 6.818 0.127 0.068 -0.039 0.597 -0.172 0.000 0.000 15.445 10.53686 -0.00043 ... 8.348 1.032 1.593 2.883 -0.009 3.159 0.011 0.001 0.010 -0.203 0.116 3.259 0.000 6.065 104.87868 -0.00379 ... 38.469 66.498 49.893 -0.544 5.120 0.271 0.055 0.034 -0.031 0.775 -0.281 0.000 10.245 4.873 115.58185 -0.00065 ... 46.865 67.558 51.511 2.350 5.113 3.443 0.066 0.035 -0.021 0.572 -0.164 0.000 0.000 10.965 10.28376 -0.00279 ... 8.015 0.960 1.621 2.858 0.003 3.183 0.010 0.000 0.010 -0.195 0.116 3.221 0.001 6.077 104.98207 0.00286 ... 39.221 66.514 49.135 -0.544 5.160 0.270 0.056 0.035 -0.032 0.783 -0.281 0.000 10.249 4.913 115.42852 0.00099 ... 47.283 67.503 50.780 2.326 5.165 3.466 0.067 0.035 -0.022 0.587 -0.165 0.000 0.000 11.016 10.39929 0.00068 ... 8.268 0.968 1.540 2.914 -0.026 3.128 0.011 0.001 0.010 -0.198 0.115 3.238 0.000 6.049 102.60288 -0.00128 ... 36.642 65.803 48.842 -0.575 5.214 0.300 0.056 0.034 -0.033 0.746 -0.268 0.000 10.133 4.964 113.16701 0.00290 ... 44.957 66.799 50.406 2.351 5.190 3.441 0.067 0.036 -0.023 0.548 -0.153 0.000 0.000 11.040 10.43110 0.00076 ... 8.360 0.949 1.515 2.914 -0.030 3.128 0.011 0.002 0.011 -0.198 0.115 3.243 0.001 6.045 105.36191 -0.00248 ... 36.870 66.995 51.826 -0.594 5.260 0.317 0.057 0.034 -0.034 0.758 -0.279 0.000 10.267 5.010 115.95922 0.00199 ... 45.278 67.972 53.367 2.332 5.232 3.458 0.068 0.036 -0.024 0.559 -0.164 0.000 0.000 11.081 10.31488 -0.00271 ... 8.106 0.943 1.594 2.858 -0.001 3.184 0.011 0.000 0.010 -0.195 0.116 3.225 0.000 6.073 107.77279 0.00188 ... 39.474 67.704 52.148 -0.562 5.207 0.287 0.057 0.035 -0.033 0.796 -0.293 0.000 10.385 4.958 118.25157 0.00016 ... 47.627 68.675 53.768 2.307 5.207 3.484 0.067 0.035 -0.023 0.600 -0.176 0.000 0.000 11.058 10.18946 -0.00160 ... 8.035 0.883 1.547 2.889 -0.017 3.153 0.011 0.001 0.011 -0.191 0.115 3.206 0.000 6.057 105.28150 0.00431 ... 37.587 66.833 51.012 -0.593 5.300 0.315 0.058 0.035 -0.035 0.765 -0.280 0.000 10.264 5.049 115.63363 0.00390 ... 45.669 67.744 52.584 2.308 5.284 3.481 0.069 0.036 -0.025 0.574 -0.164 0.000 0.000 11.133 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 3: Chi-squared = 0.0005103771 ALAMDA = 0.10E-05 Constants (value,error,change): R( 2, 1) = 1.33768 +- 0.00112 -0.001772 R( 6, 2) = 1.43176 +- 0.00111 -0.000743 R( 7, 6) = 1.15901 +- 0.00127 -0.001622 R( 3, 1) = 1.07861 +- 0.00289 -0.006594 R( 4, 1) = 1.07548 +- 0.00516 -0.008662 R( 5, 2) = 1.07645 +- 0.00276 -0.007217 A( 3, 1, 2) = 120.34553 +- 0.06849 -0.115736 A( 4, 1, 2) = 119.73962 +- 0.67870 0.207069 A( 5, 2, 1) = 121.72556 +- 0.10463 -0.189024 A( 6, 2, 1) = 122.26020 +- 0.12560 -0.021032 A( 7, 6, 2) = 178.97838 +- 0.31184 -0.560461 c_a = -0.02631 +- 0.00577 0.001852 c_b = -0.00752 +- 0.00192 -0.000601 Laurie d_H( 3, 1) = 0.02802 +- 0.00702 0.019424 ------------------------------------------------------------------------------ ITERATION 4 ------------------------------------------------------------------------------ Isot.species 1: A = 49836.77152 B = 4971.35384 C = 4513.96865 I.a = 10.14069 I.b = 101.65823 I.c = 111.95891 incr. from c.a = -0.08121 c.b = -0.07878 c.c = 0.00000 r( 3, 1) = 1.07503(rigid) + 0.03845(Laurie) = 1.11347 r( 4, 1) = 1.07200(rigid) + 0.03845(Laurie) = 1.11045 r( 5, 2) = 1.07216(rigid) + 0.03845(Laurie) = 1.11061 Isot.species 2: A = 49181.15920 B = 4837.69651 C = 4398.25797 I.a = 10.27587 I.b = 104.46687 I.c = 114.90436 incr. from c.a = -0.08176 c.b = -0.07986 c.c = 0.00000 r( 3, 1) = 1.07503(rigid) + 0.03844(Laurie) = 1.11346 r( 4, 1) = 1.07200(rigid) + 0.03844(Laurie) = 1.11044 r( 5, 2) = 1.07216(rigid) + 0.03844(Laurie) = 1.11060 Isot.species 3: A = 40177.36663 B = 4911.00493 C = 4369.67926 I.a = 12.57870 I.b = 102.90745 I.c = 115.65586 incr. from c.a = -0.09045 c.b = -0.07926 c.c = 0.00000 r( 3, 1) = 1.07503(rigid) + 0.03843(Laurie) = 1.11346 r( 4, 1) = 1.07200(rigid) + 0.03843(Laurie) = 1.11043 r( 5, 2) = 1.07216(rigid) + 0.02744(Laurie) = 1.09961 Isot.species 4: A = 39637.65586 B = 4806.00822 C = 4280.08719 I.a = 12.74997 I.b = 105.15567 I.c = 118.07680 incr. from c.a = -0.09104 c.b = -0.08012 c.c = 0.00000 r( 3, 1) = 1.07503(rigid) + 0.03843(Laurie) = 1.11346 r( 4, 1) = 1.07200(rigid) + 0.03843(Laurie) = 1.11043 r( 5, 2) = 1.07216(rigid) + 0.02744(Laurie) = 1.09961 Isot.species 5: A = 49648.17468 B = 4819.82137 C = 4387.16510 I.a = 10.17921 I.b = 104.85430 I.c = 115.19489 incr. from c.a = -0.08137 c.b = -0.08001 c.c = 0.00000 r( 3, 1) = 1.07503(rigid) + 0.03844(Laurie) = 1.11346 r( 4, 1) = 1.07200(rigid) + 0.03844(Laurie) = 1.11044 r( 5, 2) = 1.07216(rigid) + 0.03844(Laurie) = 1.11060 Isot.species 6: A = 48639.86271 B = 4948.91604 C = 4485.45898 I.a = 10.39022 I.b = 102.11913 I.c = 112.67052 incr. from c.a = -0.08221 c.b = -0.07896 c.c = 0.00000 r( 3, 1) = 1.07503(rigid) + 0.03844(Laurie) = 1.11346 r( 4, 1) = 1.07200(rigid) + 0.03844(Laurie) = 1.11044 r( 5, 2) = 1.07216(rigid) + 0.03844(Laurie) = 1.11060 Isot.species 7: A = 40196.52891 B = 4934.43304 C = 4388.45386 I.a = 12.57270 I.b = 102.41886 I.c = 115.16106 incr. from c.a = -0.09043 c.b = -0.07907 c.c = 0.00000 r( 3, 1) = 1.07503(rigid) + 0.03844(Laurie) = 1.11346 r( 4, 1) = 1.07200(rigid) + 0.03844(Laurie) = 1.11044 r( 5, 2) = 1.07216(rigid) + 0.02745(Laurie) = 1.09962 Isot.species 8: A = 39529.37041 B = 4912.90567 C = 4363.37422 I.a = 12.78490 I.b = 102.86764 I.c = 115.82298 incr. from c.a = -0.09121 c.b = -0.07923 c.c = 0.00000 r( 3, 1) = 1.07503(rigid) + 0.03843(Laurie) = 1.11346 r( 4, 1) = 1.07200(rigid) + 0.03843(Laurie) = 1.11043 r( 5, 2) = 1.07216(rigid) + 0.02744(Laurie) = 1.09961 Isot.species 9: A = 49791.26610 B = 4948.58050 C = 4494.80587 I.a = 10.14995 I.b = 102.12606 I.c = 112.43623 incr. from c.a = -0.08125 c.b = -0.07897 c.c = 0.00000 r( 3, 1) = 1.07503(rigid) + 0.03844(Laurie) = 1.11346 r( 4, 1) = 1.07200(rigid) + 0.03844(Laurie) = 1.11044 r( 5, 2) = 1.07216(rigid) + 0.03844(Laurie) = 1.11060 Isot.species 10: A = 41576.27250 B = 4865.57404 C = 4349.50235 I.a = 12.15547 I.b = 103.86832 I.c = 116.19238 incr. from c.a = -0.08898 c.b = -0.07961 c.c = 0.00000 r( 3, 1) = 1.07503(rigid) + 0.02745(Laurie) = 1.10248 r( 4, 1) = 1.07200(rigid) + 0.03844(Laurie) = 1.11044 r( 5, 2) = 1.07216(rigid) + 0.03844(Laurie) = 1.11060 Isot.species 11: A = 49834.92872 B = 4638.85678 C = 4238.03006 I.a = 10.14106 I.b = 108.94473 I.c = 119.24857 incr. from c.a = -0.08122 c.b = -0.08156 c.c = 0.00000 r( 3, 1) = 1.07503(rigid) + 0.03844(Laurie) = 1.11346 r( 4, 1) = 1.07200(rigid) + 0.02745(Laurie) = 1.09945 r( 5, 2) = 1.07216(rigid) + 0.03844(Laurie) = 1.11060 Isot.species 12: A = 34296.10611 B = 4835.21195 C = 4231.44892 I.a = 14.73575 I.b = 104.52055 I.c = 119.43403 incr. from c.a = -0.09785 c.b = -0.07988 c.c = 0.00000 r( 3, 1) = 1.07503(rigid) + 0.02744(Laurie) = 1.10247 r( 4, 1) = 1.07200(rigid) + 0.03843(Laurie) = 1.11043 r( 5, 2) = 1.07216(rigid) + 0.02744(Laurie) = 1.09961 Isot.species 13: A = 40172.15828 B = 4610.43326 C = 4129.96077 I.a = 12.58033 I.b = 109.61638 I.c = 122.36896 incr. from c.a = -0.09045 c.b = -0.08180 c.c = 0.00000 r( 3, 1) = 1.07503(rigid) + 0.03843(Laurie) = 1.11346 r( 4, 1) = 1.07200(rigid) + 0.02744(Laurie) = 1.09944 r( 5, 2) = 1.07216(rigid) + 0.02744(Laurie) = 1.09961 Isot.species 14: A = 34296.43082 B = 4529.13053 C = 3995.08750 I.a = 14.73562 I.b = 111.58411 I.c = 126.50011 incr. from c.a = -0.09785 c.b = -0.08254 c.c = 0.00000 r( 3, 1) = 1.07503(rigid) + 0.02743(Laurie) = 1.10246 r( 4, 1) = 1.07200(rigid) + 0.02743(Laurie) = 1.09944 r( 5, 2) = 1.07216(rigid) + 0.02743(Laurie) = 1.09960 Isot.species 15: A = 47962.41990 B = 4818.53816 C = 4372.47119 I.a = 10.53698 I.b = 104.88223 I.c = 115.58201 incr. from c.a = -0.08278 c.b = -0.08002 c.c = 0.00000 r( 3, 1) = 1.07503(rigid) + 0.03843(Laurie) = 1.11346 r( 4, 1) = 1.07200(rigid) + 0.03843(Laurie) = 1.11043 r( 5, 2) = 1.07216(rigid) + 0.03843(Laurie) = 1.11059 Isot.species 16: A = 49134.81306 B = 4814.07965 C = 4378.35150 I.a = 10.28556 I.b = 104.97936 I.c = 115.42678 incr. from c.a = -0.08180 c.b = -0.08006 c.c = 0.00000 r( 3, 1) = 1.07503(rigid) + 0.03843(Laurie) = 1.11346 r( 4, 1) = 1.07200(rigid) + 0.03843(Laurie) = 1.11043 r( 5, 2) = 1.07216(rigid) + 0.03843(Laurie) = 1.11059 Isot.species 17: A = 48602.33244 B = 4925.52698 C = 4465.91171 I.a = 10.39825 I.b = 102.60405 I.c = 113.16368 incr. from c.a = -0.08224 c.b = -0.07915 c.c = 0.00000 r( 3, 1) = 1.07503(rigid) + 0.03843(Laurie) = 1.11346 r( 4, 1) = 1.07200(rigid) + 0.03843(Laurie) = 1.11043 r( 5, 2) = 1.07216(rigid) + 0.03843(Laurie) = 1.11059 Isot.species 18: A = 48455.52224 B = 4796.49827 C = 4358.35058 I.a = 10.42975 I.b = 105.36416 I.c = 115.95648 incr. from c.a = -0.08237 c.b = -0.08020 c.c = 0.00000 r( 3, 1) = 1.07503(rigid) + 0.03843(Laurie) = 1.11346 r( 4, 1) = 1.07200(rigid) + 0.03843(Laurie) = 1.11043 r( 5, 2) = 1.07216(rigid) + 0.03843(Laurie) = 1.11059 Isot.species 19: A = 48987.80899 B = 4689.37229 C = 4273.79665 I.a = 10.31642 I.b = 107.77114 I.c = 118.25060 incr. from c.a = -0.08191 c.b = -0.08112 c.c = 0.00000 r( 3, 1) = 1.07503(rigid) + 0.03843(Laurie) = 1.11346 r( 4, 1) = 1.07200(rigid) + 0.03843(Laurie) = 1.11043 r( 5, 2) = 1.07216(rigid) + 0.03843(Laurie) = 1.11059 Isot.species 20: A = 49597.00052 B = 4800.44151 C = 4370.69789 I.a = 10.18971 I.b = 105.27761 I.c = 115.62890 incr. from c.a = -0.08141 c.b = -0.08017 c.c = 0.00000 r( 3, 1) = 1.07503(rigid) + 0.03843(Laurie) = 1.11346 r( 4, 1) = 1.07200(rigid) + 0.03843(Laurie) = 1.11043 r( 5, 2) = 1.07216(rigid) + 0.03843(Laurie) = 1.11059 I.obs, I.obs-calc and derivatives: 10.13785 -0.00283 ... 7.916 0.943 1.463 2.897 -0.010 3.168 0.011 0.001 0.010 -0.189 0.110 3.197 0.000 6.090 101.66212 0.00389 ... 36.797 64.348 48.862 -0.567 5.215 0.294 0.057 0.035 -0.033 0.743 -0.265 0.000 10.086 4.970 111.96118 0.00227 ... 44.759 65.320 50.350 2.341 5.207 3.475 0.068 0.035 -0.023 0.553 -0.154 0.000 0.000 11.085 10.27293 -0.00293 ... 7.989 0.991 1.538 2.868 0.007 3.196 0.010 0.000 0.010 -0.194 0.113 3.218 0.000 6.104 104.46939 0.00252 ... 38.921 65.758 49.584 -0.540 5.143 0.269 0.056 0.035 -0.032 0.776 -0.276 0.000 10.224 4.899 114.90477 0.00041 ... 46.956 66.779 51.147 2.339 5.152 3.478 0.066 0.035 -0.022 0.582 -0.163 0.000 0.000 11.030 12.57902 0.00033 ... 9.093 1.024 1.416 2.991 -0.053 6.103 0.012 0.003 0.022 -0.204 0.113 3.560 0.002 7.335 102.90969 0.00224 ... 36.117 66.178 49.221 -0.599 5.232 0.650 0.056 0.033 -0.067 0.717 -0.252 0.001 10.145 5.124 115.65947 0.00361 ... 45.257 67.231 50.661 2.403 5.180 6.776 0.068 0.037 -0.046 0.513 -0.138 0.000 0.000 12.488 12.74956 -0.00041 ... 9.174 1.095 1.482 2.958 -0.036 6.171 0.012 0.002 0.021 -0.210 0.115 3.584 0.001 7.368 105.15591 0.00024 ... 37.965 66.845 50.264 -0.566 5.138 0.587 0.054 0.034 -0.063 0.748 -0.265 0.000 10.257 5.018 118.07665 -0.00015 ... 47.187 67.969 51.770 2.402 5.104 6.781 0.066 0.036 -0.042 0.538 -0.149 0.000 0.000 12.414 10.17774 -0.00147 ... 8.005 0.915 1.466 2.899 -0.014 3.166 0.011 0.001 0.011 -0.190 0.112 3.203 0.000 6.085 104.85763 0.00333 ... 37.340 66.162 51.448 -0.589 5.285 0.314 0.058 0.035 -0.035 0.759 -0.275 0.000 10.243 5.038 115.19802 0.00312 ... 45.392 67.105 52.940 2.321 5.273 3.493 0.069 0.036 -0.024 0.569 -0.162 0.000 0.000 11.148 10.39027 0.00005 ... 8.242 0.998 1.462 2.924 -0.022 3.141 0.011 0.001 0.011 -0.197 0.112 3.236 0.000 6.076 102.11781 -0.00132 ... 36.376 65.065 49.275 -0.571 5.197 0.298 0.056 0.034 -0.033 0.740 -0.263 0.000 10.109 4.951 112.67243 0.00191 ... 44.665 66.092 50.761 2.364 5.176 3.452 0.067 0.036 -0.023 0.543 -0.151 0.000 0.000 11.053 12.57270 0.00000 ... 9.092 1.032 1.395 2.990 -0.053 6.106 0.012 0.003 0.022 -0.203 0.112 3.559 0.002 7.338 102.42054 0.00168 ... 35.825 65.499 49.580 -0.595 5.208 0.643 0.055 0.033 -0.066 0.713 -0.253 0.001 10.120 5.101 115.16280 0.00173 ... 44.963 66.560 51.000 2.405 5.157 6.772 0.067 0.036 -0.045 0.509 -0.141 0.000 0.000 12.467 12.78565 0.00075 ... 9.398 1.074 1.391 3.014 -0.064 6.057 0.013 0.004 0.022 -0.210 0.113 3.589 0.004 7.315 102.86436 -0.00328 ... 35.423 66.191 49.977 -0.597 5.190 0.650 0.054 0.033 -0.066 0.710 -0.251 0.001 10.140 5.084 115.82455 0.00157 ... 44.868 67.295 51.392 2.427 5.128 6.729 0.067 0.036 -0.044 0.499 -0.138 0.000 0.000 12.426 10.14825 -0.00170 ... 7.919 0.931 1.490 2.899 -0.010 3.166 0.011 0.001 0.010 -0.190 0.112 3.199 0.000 6.089 102.13051 0.00445 ... 37.097 64.995 48.502 -0.570 5.238 0.297 0.057 0.035 -0.034 0.748 -0.264 0.000 10.110 4.991 112.44001 0.00379 ... 45.062 65.955 50.017 2.340 5.230 3.475 0.068 0.036 -0.024 0.558 -0.152 0.000 0.000 11.106 103.86511 -0.00321 ... 39.420 65.194 49.165 -1.004 5.118 0.235 0.113 0.037 -0.031 0.817 -0.291 0.002 10.186 4.662 116.19185 -0.00053 ... 47.763 66.294 50.900 4.549 5.172 3.519 0.132 0.034 -0.022 0.616 -0.173 0.000 0.000 12.006 108.95098 0.00624 ... 39.788 66.857 50.219 -0.546 10.187 0.276 0.055 0.068 -0.032 0.771 -0.273 0.000 10.442 7.043 119.24355 -0.00502 ... 47.745 67.836 51.716 2.360 10.169 3.458 0.066 0.069 -0.021 0.580 -0.162 0.000 0.000 13.153 14.73717 0.00142 ... 9.497 1.185 1.651 5.720 0.004 6.320 0.020 0.000 0.020 -0.217 0.120 3.852 0.001 8.648 104.52142 0.00087 ... 38.456 66.279 49.852 -1.062 5.117 0.520 0.110 0.035 -0.062 0.788 -0.280 0.000 10.226 4.755 119.43736 0.00332 ... 47.999 67.493 51.527 4.677 5.124 6.861 0.131 0.035 -0.042 0.571 -0.159 0.000 0.000 13.434 12.57990 -0.00043 ... 9.068 1.066 1.430 2.981 -0.101 6.124 0.012 0.006 0.022 -0.207 0.113 3.560 0.002 7.321 109.62059 0.00421 ... 38.866 67.912 50.874 -0.569 10.172 0.596 0.053 0.065 -0.062 0.744 -0.262 0.001 10.471 7.158 122.36432 -0.00464 ... 47.981 69.007 52.329 2.423 10.075 6.742 0.065 0.071 -0.041 0.536 -0.149 0.000 0.000 14.508 14.73535 -0.00026 ... 9.497 1.186 1.651 5.720 0.004 6.320 0.020 0.000 0.020 -0.217 0.120 3.852 0.001 8.643 111.59274 0.00863 ... 41.365 68.665 51.147 -1.027 10.005 0.489 0.107 0.068 -0.058 0.814 -0.287 0.000 10.566 6.794 126.49901 -0.00110 ... 50.909 69.880 52.823 4.712 10.013 6.830 0.127 0.068 -0.039 0.597 -0.167 0.000 0.000 15.468 10.53686 -0.00012 ... 8.324 1.051 1.540 2.895 -0.006 3.170 0.011 0.000 0.010 -0.202 0.114 3.259 0.000 6.092 104.87868 -0.00354 ... 38.502 66.430 49.971 -0.543 5.127 0.273 0.055 0.035 -0.032 0.774 -0.274 0.000 10.245 4.882 115.58185 -0.00016 ... 46.873 67.510 51.536 2.362 5.123 3.455 0.066 0.035 -0.021 0.571 -0.160 0.000 0.000 10.999 10.28376 -0.00179 ... 7.992 0.979 1.566 2.870 0.007 3.194 0.010 0.000 0.010 -0.195 0.114 3.220 0.001 6.103 104.98207 0.00271 ... 39.252 66.446 49.214 -0.543 5.167 0.272 0.057 0.035 -0.032 0.782 -0.275 0.000 10.249 4.921 115.42852 0.00174 ... 47.291 67.454 50.806 2.338 5.175 3.479 0.067 0.035 -0.022 0.587 -0.160 0.000 0.000 11.051 10.39929 0.00105 ... 8.245 0.987 1.486 2.926 -0.022 3.139 0.011 0.001 0.011 -0.197 0.113 3.237 0.000 6.075 102.60288 -0.00117 ... 36.673 65.737 48.916 -0.574 5.220 0.301 0.057 0.035 -0.034 0.745 -0.262 0.000 10.133 4.973 113.16701 0.00333 ... 44.965 66.754 50.427 2.363 5.200 3.453 0.068 0.036 -0.023 0.547 -0.148 0.000 0.000 11.074 10.43110 0.00135 ... 8.336 0.968 1.464 2.926 -0.026 3.139 0.011 0.002 0.011 -0.197 0.114 3.242 0.001 6.071 105.36191 -0.00225 ... 36.906 66.927 51.902 -0.593 5.266 0.318 0.057 0.034 -0.035 0.756 -0.273 0.000 10.268 5.019 115.95922 0.00273 ... 45.289 67.925 53.391 2.344 5.242 3.470 0.069 0.036 -0.024 0.559 -0.159 0.000 0.000 11.116 10.31488 -0.00154 ... 8.082 0.962 1.541 2.870 0.002 3.195 0.011 0.000 0.010 -0.195 0.115 3.225 0.000 6.100 107.77279 0.00165 ... 39.509 67.634 52.229 -0.561 5.213 0.288 0.057 0.035 -0.033 0.794 -0.286 0.000 10.385 4.967 118.25157 0.00097 ... 47.638 68.625 53.796 2.319 5.217 3.496 0.068 0.035 -0.023 0.599 -0.171 0.000 0.000 11.092 10.18946 -0.00024 ... 8.011 0.902 1.494 2.901 -0.014 3.164 0.011 0.001 0.011 -0.190 0.114 3.205 0.000 6.083 105.28150 0.00389 ... 37.621 66.766 51.088 -0.592 5.306 0.317 0.058 0.035 -0.035 0.764 -0.274 0.000 10.264 5.058 115.63363 0.00473 ... 45.678 67.696 52.607 2.320 5.294 3.494 0.069 0.036 -0.025 0.573 -0.159 0.000 0.000 11.167 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 4: Chi-squared = 0.0004483625 ALAMDA = 0.10E-06 Constants (value,error,change): R( 2, 1) = 1.33726 +- 0.00116 -0.000413 R( 6, 2) = 1.43211 +- 0.00129 0.000358 R( 7, 6) = 1.15732 +- 0.00159 -0.001688 R( 3, 1) = 1.07503 +- 0.00314 -0.003589 R( 4, 1) = 1.07200 +- 0.00515 -0.003480 R( 5, 2) = 1.07216 +- 0.00321 -0.004284 A( 3, 1, 2) = 120.30406 +- 0.06965 -0.041465 A( 4, 1, 2) = 119.66415 +- 0.67203 -0.075470 A( 5, 2, 1) = 121.64513 +- 0.10540 -0.080434 A( 6, 2, 1) = 122.14139 +- 0.16264 -0.118812 A( 7, 6, 2) = 178.47134 +- 0.41909 -0.507034 c_a = -0.02540 +- 0.00567 0.000905 c_b = -0.00781 +- 0.00188 -0.000295 Laurie d_H( 3, 1) = 0.03823 +- 0.00789 0.010205 ------------------------------------------------------------------------------ ITERATION 5 ------------------------------------------------------------------------------ Isot.species 1: A = 49838.63914 B = 4971.27608 C = 4513.91965 I.a = 10.14031 I.b = 101.65982 I.c = 111.96013 incr. from c.a = -0.08089 c.b = -0.07911 c.c = 0.00000 r( 3, 1) = 1.07489(rigid) + 0.03916(Laurie) = 1.11405 r( 4, 1) = 1.07139(rigid) + 0.03916(Laurie) = 1.11055 r( 5, 2) = 1.07176(rigid) + 0.03916(Laurie) = 1.11092 Isot.species 2: A = 49183.57717 B = 4837.62161 C = 4398.21513 I.a = 10.27536 I.b = 104.46849 I.c = 114.90548 incr. from c.a = -0.08143 c.b = -0.08019 c.c = 0.00000 r( 3, 1) = 1.07489(rigid) + 0.03915(Laurie) = 1.11404 r( 4, 1) = 1.07139(rigid) + 0.03915(Laurie) = 1.11054 r( 5, 2) = 1.07176(rigid) + 0.03915(Laurie) = 1.11091 Isot.species 3: A = 40178.94977 B = 4910.92882 C = 4369.63885 I.a = 12.57820 I.b = 102.90905 I.c = 115.65693 incr. from c.a = -0.09009 c.b = -0.07959 c.c = 0.00000 r( 3, 1) = 1.07489(rigid) + 0.03914(Laurie) = 1.11404 r( 4, 1) = 1.07139(rigid) + 0.03914(Laurie) = 1.11053 r( 5, 2) = 1.07176(rigid) + 0.02795(Laurie) = 1.09971 Isot.species 4: A = 39639.39730 B = 4805.93300 C = 4280.04887 I.a = 12.74941 I.b = 105.15732 I.c = 118.07786 incr. from c.a = -0.09067 c.b = -0.08046 c.c = 0.00000 r( 3, 1) = 1.07489(rigid) + 0.03914(Laurie) = 1.11404 r( 4, 1) = 1.07139(rigid) + 0.03914(Laurie) = 1.11053 r( 5, 2) = 1.07176(rigid) + 0.02795(Laurie) = 1.09971 Isot.species 5: A = 49650.50569 B = 4819.74703 C = 4387.12135 I.a = 10.17873 I.b = 104.85592 I.c = 115.19604 incr. from c.a = -0.08105 c.b = -0.08035 c.c = 0.00000 r( 3, 1) = 1.07489(rigid) + 0.03915(Laurie) = 1.11404 r( 4, 1) = 1.07139(rigid) + 0.03915(Laurie) = 1.11054 r( 5, 2) = 1.07176(rigid) + 0.03915(Laurie) = 1.11091 Isot.species 6: A = 48641.20124 B = 4948.84236 C = 4485.40974 I.a = 10.38994 I.b = 102.12065 I.c = 112.67176 incr. from c.a = -0.08188 c.b = -0.07929 c.c = 0.00000 r( 3, 1) = 1.07489(rigid) + 0.03915(Laurie) = 1.11404 r( 4, 1) = 1.07139(rigid) + 0.03915(Laurie) = 1.11054 r( 5, 2) = 1.07176(rigid) + 0.03915(Laurie) = 1.11091 Isot.species 7: A = 40197.85724 B = 4934.35541 C = 4388.40943 I.a = 12.57229 I.b = 102.42047 I.c = 115.16223 incr. from c.a = -0.09007 c.b = -0.07940 c.c = 0.00000 r( 3, 1) = 1.07489(rigid) + 0.03915(Laurie) = 1.11404 r( 4, 1) = 1.07139(rigid) + 0.03915(Laurie) = 1.11054 r( 5, 2) = 1.07176(rigid) + 0.02796(Laurie) = 1.09972 Isot.species 8: A = 39530.38685 B = 4912.83195 C = 4363.32966 I.a = 12.78457 I.b = 102.86918 I.c = 115.82416 incr. from c.a = -0.09085 c.b = -0.07956 c.c = 0.00000 r( 3, 1) = 1.07489(rigid) + 0.03914(Laurie) = 1.11404 r( 4, 1) = 1.07139(rigid) + 0.03914(Laurie) = 1.11053 r( 5, 2) = 1.07176(rigid) + 0.02795(Laurie) = 1.09971 Isot.species 9: A = 49793.61196 B = 4948.50476 C = 4494.76228 I.a = 10.14947 I.b = 102.12762 I.c = 112.43732 incr. from c.a = -0.08093 c.b = -0.07929 c.c = 0.00000 r( 3, 1) = 1.07489(rigid) + 0.03915(Laurie) = 1.11404 r( 4, 1) = 1.07139(rigid) + 0.03915(Laurie) = 1.11054 r( 5, 2) = 1.07176(rigid) + 0.03915(Laurie) = 1.11091 Isot.species 10: A = 41577.53449 B = 4865.49990 C = 4349.45774 I.a = 12.15510 I.b = 103.86990 I.c = 116.19357 incr. from c.a = -0.08863 c.b = -0.07994 c.c = 0.00000 r( 3, 1) = 1.07489(rigid) + 0.02796(Laurie) = 1.10285 r( 4, 1) = 1.07139(rigid) + 0.03915(Laurie) = 1.11054 r( 5, 2) = 1.07176(rigid) + 0.03915(Laurie) = 1.11091 Isot.species 11: A = 49836.65285 B = 4638.78889 C = 4237.98526 I.a = 10.14071 I.b = 108.94633 I.c = 119.24983 incr. from c.a = -0.08089 c.b = -0.08190 c.c = 0.00000 r( 3, 1) = 1.07489(rigid) + 0.03915(Laurie) = 1.11404 r( 4, 1) = 1.07139(rigid) + 0.02796(Laurie) = 1.09935 r( 5, 2) = 1.07176(rigid) + 0.03915(Laurie) = 1.11091 Isot.species 12: A = 34297.05983 B = 4835.13773 C = 4231.40857 I.a = 14.73535 I.b = 104.52215 I.c = 119.43517 incr. from c.a = -0.09746 c.b = -0.08021 c.c = 0.00000 r( 3, 1) = 1.07489(rigid) + 0.02795(Laurie) = 1.10284 r( 4, 1) = 1.07139(rigid) + 0.03914(Laurie) = 1.11053 r( 5, 2) = 1.07176(rigid) + 0.02795(Laurie) = 1.09971 Isot.species 13: A = 40173.08680 B = 4610.36763 C = 4129.91854 I.a = 12.58004 I.b = 109.61794 I.c = 122.37021 incr. from c.a = -0.09009 c.b = -0.08214 c.c = 0.00000 r( 3, 1) = 1.07489(rigid) + 0.03914(Laurie) = 1.11404 r( 4, 1) = 1.07139(rigid) + 0.02795(Laurie) = 1.09934 r( 5, 2) = 1.07176(rigid) + 0.02795(Laurie) = 1.09971 Isot.species 14: A = 34297.38718 B = 4529.06404 C = 3995.05015 I.a = 14.73520 I.b = 111.58575 I.c = 126.50129 incr. from c.a = -0.09746 c.b = -0.08288 c.c = 0.00000 r( 3, 1) = 1.07489(rigid) + 0.02794(Laurie) = 1.10283 r( 4, 1) = 1.07139(rigid) + 0.02794(Laurie) = 1.09933 r( 5, 2) = 1.07176(rigid) + 0.02794(Laurie) = 1.09970 Isot.species 15: A = 47964.30723 B = 4818.46685 C = 4372.42800 I.a = 10.53656 I.b = 104.88378 I.c = 115.58315 incr. from c.a = -0.08245 c.b = -0.08036 c.c = 0.00000 r( 3, 1) = 1.07489(rigid) + 0.03914(Laurie) = 1.11404 r( 4, 1) = 1.07139(rigid) + 0.03914(Laurie) = 1.11053 r( 5, 2) = 1.07176(rigid) + 0.03914(Laurie) = 1.11090 Isot.species 16: A = 49137.70660 B = 4814.00700 C = 4378.31411 I.a = 10.28495 I.b = 104.98095 I.c = 115.42776 incr. from c.a = -0.08147 c.b = -0.08039 c.c = 0.00000 r( 3, 1) = 1.07489(rigid) + 0.03914(Laurie) = 1.11404 r( 4, 1) = 1.07139(rigid) + 0.03914(Laurie) = 1.11053 r( 5, 2) = 1.07176(rigid) + 0.03914(Laurie) = 1.11090 Isot.species 17: A = 48604.09741 B = 4925.45525 C = 4465.86754 I.a = 10.39787 I.b = 102.60554 I.c = 113.16480 incr. from c.a = -0.08191 c.b = -0.07948 c.c = 0.00000 r( 3, 1) = 1.07489(rigid) + 0.03914(Laurie) = 1.11404 r( 4, 1) = 1.07139(rigid) + 0.03914(Laurie) = 1.11053 r( 5, 2) = 1.07176(rigid) + 0.03914(Laurie) = 1.11090 Isot.species 18: A = 48457.30911 B = 4796.42811 C = 4358.30687 I.a = 10.42937 I.b = 105.36570 I.c = 115.95765 incr. from c.a = -0.08204 c.b = -0.08054 c.c = 0.00000 r( 3, 1) = 1.07489(rigid) + 0.03914(Laurie) = 1.11404 r( 4, 1) = 1.07139(rigid) + 0.03914(Laurie) = 1.11053 r( 5, 2) = 1.07176(rigid) + 0.03914(Laurie) = 1.11090 Isot.species 19: A = 48990.68973 B = 4689.30032 C = 4273.75839 I.a = 10.31582 I.b = 107.77280 I.c = 118.25166 incr. from c.a = -0.08159 c.b = -0.08145 c.c = 0.00000 r( 3, 1) = 1.07489(rigid) + 0.03914(Laurie) = 1.11404 r( 4, 1) = 1.07139(rigid) + 0.03914(Laurie) = 1.11053 r( 5, 2) = 1.07176(rigid) + 0.03914(Laurie) = 1.11090 Isot.species 20: A = 49599.84308 B = 4800.36880 C = 4370.65934 I.a = 10.18913 I.b = 105.27920 I.c = 115.62992 incr. from c.a = -0.08109 c.b = -0.08051 c.c = 0.00000 r( 3, 1) = 1.07489(rigid) + 0.03914(Laurie) = 1.11404 r( 4, 1) = 1.07139(rigid) + 0.03914(Laurie) = 1.11053 r( 5, 2) = 1.07176(rigid) + 0.03914(Laurie) = 1.11090 I.obs, I.obs-calc and derivatives: 10.13785 -0.00245 ... 7.914 0.946 1.458 2.898 -0.010 3.169 0.011 0.001 0.010 -0.189 0.110 3.197 0.000 6.091 101.66212 0.00230 ... 36.800 64.340 48.871 -0.567 5.217 0.294 0.057 0.035 -0.033 0.743 -0.264 0.000 10.087 4.972 111.96118 0.00105 ... 44.760 65.314 50.353 2.342 5.209 3.475 0.068 0.035 -0.023 0.553 -0.154 0.000 0.000 11.089 10.27293 -0.00243 ... 7.987 0.994 1.533 2.869 0.006 3.197 0.010 0.000 0.010 -0.194 0.113 3.218 0.000 6.106 104.46939 0.00090 ... 38.924 65.750 49.593 -0.540 5.145 0.269 0.056 0.035 -0.032 0.776 -0.275 0.000 10.224 4.901 114.90477 -0.00071 ... 46.957 66.773 51.151 2.340 5.153 3.479 0.066 0.035 -0.022 0.582 -0.162 0.000 0.000 11.033 12.57902 0.00082 ... 9.091 1.027 1.410 2.992 -0.054 6.104 0.012 0.003 0.022 -0.204 0.113 3.560 0.002 7.336 102.90969 0.00065 ... 36.120 66.170 49.229 -0.599 5.234 0.650 0.056 0.033 -0.067 0.717 -0.251 0.001 10.145 5.127 115.65947 0.00254 ... 45.258 67.226 50.664 2.404 5.182 6.777 0.068 0.036 -0.046 0.513 -0.138 0.000 0.000 12.492 12.74956 0.00015 ... 9.172 1.098 1.477 2.959 -0.037 6.172 0.012 0.002 0.021 -0.209 0.115 3.583 0.001 7.369 105.15591 -0.00141 ... 37.969 66.837 50.272 -0.566 5.140 0.587 0.054 0.033 -0.063 0.748 -0.264 0.000 10.258 5.021 118.07665 -0.00121 ... 47.188 67.964 51.774 2.403 5.105 6.782 0.066 0.036 -0.042 0.538 -0.149 0.000 0.000 12.417 10.17774 -0.00099 ... 8.003 0.917 1.460 2.900 -0.014 3.167 0.011 0.001 0.011 -0.190 0.112 3.203 0.000 6.086 104.85763 0.00171 ... 37.344 66.153 51.457 -0.589 5.287 0.314 0.058 0.035 -0.035 0.760 -0.274 0.000 10.244 5.040 115.19802 0.00198 ... 45.393 67.100 52.943 2.322 5.275 3.494 0.069 0.036 -0.024 0.569 -0.162 0.000 0.000 11.152 10.39027 0.00033 ... 8.240 1.001 1.457 2.925 -0.023 3.142 0.011 0.001 0.011 -0.197 0.112 3.236 0.000 6.078 102.11781 -0.00284 ... 36.379 65.057 49.283 -0.571 5.199 0.298 0.056 0.034 -0.033 0.740 -0.263 0.000 10.109 4.954 112.67243 0.00067 ... 44.666 66.086 50.765 2.365 5.178 3.453 0.067 0.036 -0.023 0.543 -0.151 0.000 0.000 11.057 12.57270 0.00041 ... 9.090 1.035 1.390 2.991 -0.054 6.107 0.012 0.003 0.022 -0.203 0.112 3.559 0.002 7.339 102.42054 0.00007 ... 35.828 65.491 49.589 -0.595 5.210 0.644 0.055 0.033 -0.066 0.713 -0.252 0.001 10.120 5.103 115.16280 0.00057 ... 44.964 66.555 51.003 2.406 5.159 6.773 0.067 0.036 -0.045 0.509 -0.140 0.000 0.000 12.471 12.78565 0.00108 ... 9.396 1.077 1.386 3.015 -0.064 6.058 0.013 0.004 0.022 -0.210 0.113 3.589 0.004 7.316 102.86436 -0.00483 ... 35.426 66.183 49.985 -0.597 5.192 0.650 0.054 0.033 -0.066 0.710 -0.250 0.001 10.141 5.086 115.82455 0.00039 ... 44.869 67.290 51.395 2.428 5.130 6.730 0.067 0.036 -0.044 0.500 -0.137 0.000 0.000 12.430 10.14825 -0.00122 ... 7.917 0.934 1.484 2.900 -0.010 3.167 0.011 0.001 0.010 -0.190 0.112 3.199 0.000 6.090 102.13051 0.00289 ... 37.100 64.987 48.511 -0.570 5.240 0.297 0.057 0.035 -0.034 0.748 -0.263 0.000 10.110 4.994 112.44001 0.00269 ... 45.063 65.950 50.020 2.341 5.232 3.476 0.068 0.036 -0.024 0.558 -0.151 0.000 0.000 11.110 103.86511 -0.00479 ... 39.423 65.184 49.174 -1.003 5.120 0.235 0.113 0.037 -0.031 0.817 -0.291 0.002 10.186 4.664 116.19185 -0.00172 ... 47.764 66.288 50.904 4.550 5.174 3.520 0.132 0.034 -0.022 0.616 -0.173 0.000 0.000 12.009 108.95098 0.00465 ... 39.793 66.848 50.228 -0.546 10.191 0.276 0.055 0.067 -0.032 0.771 -0.272 0.000 10.442 7.046 119.24355 -0.00628 ... 47.747 67.830 51.719 2.361 10.172 3.459 0.066 0.069 -0.021 0.580 -0.162 0.000 0.000 13.157 14.73717 0.00183 ... 9.495 1.188 1.645 5.721 0.004 6.321 0.020 0.000 0.020 -0.217 0.120 3.852 0.001 8.648 104.52142 -0.00073 ... 38.459 66.270 49.861 -1.062 5.120 0.520 0.110 0.035 -0.062 0.788 -0.279 0.000 10.226 4.758 119.43736 0.00218 ... 48.000 67.488 51.531 4.677 5.125 6.862 0.131 0.035 -0.042 0.571 -0.159 0.000 0.000 13.437 12.57990 -0.00014 ... 9.066 1.069 1.425 2.982 -0.102 6.125 0.012 0.006 0.022 -0.207 0.113 3.560 0.002 7.322 109.62059 0.00265 ... 38.871 67.903 50.882 -0.569 10.176 0.596 0.053 0.064 -0.062 0.744 -0.261 0.001 10.471 7.161 122.36432 -0.00590 ... 47.983 69.002 52.332 2.423 10.077 6.743 0.065 0.070 -0.041 0.536 -0.148 0.000 0.000 14.512 14.73535 0.00015 ... 9.495 1.189 1.646 5.720 0.003 6.321 0.020 0.000 0.020 -0.217 0.120 3.852 0.001 8.644 111.59274 0.00699 ... 41.369 68.655 51.156 -1.026 10.009 0.489 0.107 0.068 -0.058 0.814 -0.286 0.000 10.566 6.797 126.49901 -0.00228 ... 50.911 69.874 52.826 4.713 10.015 6.831 0.127 0.068 -0.039 0.597 -0.166 0.000 0.000 15.472 10.53686 0.00029 ... 8.322 1.054 1.535 2.896 -0.006 3.171 0.011 0.000 0.010 -0.202 0.114 3.259 0.000 6.093 104.87868 -0.00510 ... 38.505 66.421 49.980 -0.543 5.129 0.273 0.055 0.035 -0.032 0.774 -0.274 0.000 10.245 4.884 115.58185 -0.00130 ... 46.874 67.504 51.540 2.363 5.125 3.456 0.066 0.035 -0.021 0.571 -0.159 0.000 0.000 11.003 10.28376 -0.00119 ... 7.990 0.982 1.560 2.871 0.006 3.195 0.010 0.000 0.010 -0.195 0.114 3.220 0.001 6.105 104.98207 0.00113 ... 39.255 66.437 49.224 -0.543 5.169 0.272 0.057 0.035 -0.032 0.782 -0.274 0.000 10.249 4.924 115.42852 0.00075 ... 47.292 67.449 50.809 2.339 5.177 3.479 0.067 0.035 -0.022 0.587 -0.159 0.000 0.000 11.054 10.39929 0.00143 ... 8.243 0.990 1.481 2.927 -0.023 3.140 0.011 0.001 0.011 -0.197 0.113 3.237 0.000 6.077 102.60288 -0.00267 ... 36.676 65.729 48.924 -0.574 5.222 0.301 0.057 0.034 -0.034 0.745 -0.261 0.000 10.133 4.976 113.16701 0.00221 ... 44.965 66.748 50.430 2.364 5.202 3.454 0.068 0.036 -0.023 0.547 -0.148 0.000 0.000 11.078 10.43110 0.00174 ... 8.333 0.971 1.458 2.927 -0.027 3.140 0.012 0.002 0.011 -0.197 0.113 3.242 0.001 6.073 105.36191 -0.00379 ... 36.910 66.919 51.910 -0.593 5.268 0.319 0.057 0.034 -0.035 0.756 -0.272 0.000 10.268 5.021 115.95922 0.00157 ... 45.290 67.919 53.394 2.345 5.244 3.471 0.069 0.036 -0.024 0.559 -0.158 0.000 0.000 11.119 10.31488 -0.00094 ... 8.080 0.964 1.536 2.870 0.002 3.196 0.011 0.000 0.010 -0.195 0.115 3.225 0.000 6.101 107.77279 0.00000 ... 39.513 67.625 52.238 -0.561 5.215 0.288 0.057 0.035 -0.033 0.794 -0.286 0.000 10.385 4.969 118.25157 -0.00009 ... 47.639 68.619 53.800 2.320 5.219 3.497 0.068 0.035 -0.023 0.599 -0.171 0.000 0.000 11.096 10.18946 0.00034 ... 8.008 0.905 1.488 2.902 -0.014 3.165 0.011 0.001 0.011 -0.190 0.114 3.205 0.000 6.085 105.28150 0.00230 ... 37.624 66.757 51.097 -0.592 5.309 0.317 0.058 0.035 -0.035 0.764 -0.273 0.000 10.264 5.060 115.63363 0.00371 ... 45.679 67.691 52.611 2.321 5.296 3.495 0.069 0.036 -0.025 0.573 -0.159 0.000 0.000 11.171 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 5: Chi-squared = 0.0003656541 ALAMDA = 0.10E-07 Constants (value,error,change): R( 2, 1) = 1.33726 +- 0.00106 -0.000009 R( 6, 2) = 1.43222 +- 0.00122 0.000106 R( 7, 6) = 1.15715 +- 0.00151 -0.000172 R( 3, 1) = 1.07489 +- 0.00289 -0.000134 R( 4, 1) = 1.07139 +- 0.00475 -0.000615 R( 5, 2) = 1.07176 +- 0.00298 -0.000405 A( 3, 1, 2) = 120.30072 +- 0.06378 -0.003341 A( 4, 1, 2) = 119.71481 +- 0.62528 0.050665 A( 5, 2, 1) = 121.63630 +- 0.09648 -0.008830 A( 6, 2, 1) = 122.12187 +- 0.15703 -0.019518 A( 7, 6, 2) = 178.41018 +- 0.40966 -0.061165 c_a = -0.02530 +- 0.00515 0.000100 c_b = -0.00784 +- 0.00171 -0.000032 Laurie d_H( 3, 1) = 0.03894 +- 0.00728 0.000710 ------------------------------------------------------------------------------ ITERATION 6 ------------------------------------------------------------------------------ Isot.species 1: A = 49838.63479 B = 4971.27480 C = 4513.91837 I.a = 10.14031 I.b = 101.65984 I.c = 111.96016 incr. from c.a = -0.08079 c.b = -0.07922 c.c = 0.00000 r( 3, 1) = 1.07484(rigid) + 0.03924(Laurie) = 1.11407 r( 4, 1) = 1.07148(rigid) + 0.03924(Laurie) = 1.11071 r( 5, 2) = 1.07173(rigid) + 0.03924(Laurie) = 1.11097 Isot.species 2: A = 49183.51475 B = 4837.62089 C = 4398.21382 I.a = 10.27537 I.b = 104.46850 I.c = 114.90551 incr. from c.a = -0.08134 c.b = -0.08030 c.c = 0.00000 r( 3, 1) = 1.07484(rigid) + 0.03923(Laurie) = 1.11407 r( 4, 1) = 1.07148(rigid) + 0.03923(Laurie) = 1.11071 r( 5, 2) = 1.07173(rigid) + 0.03923(Laurie) = 1.11096 Isot.species 3: A = 40178.95359 B = 4910.92770 C = 4369.63822 I.a = 12.57820 I.b = 102.90907 I.c = 115.65695 incr. from c.a = -0.08998 c.b = -0.07969 c.c = 0.00000 r( 3, 1) = 1.07484(rigid) + 0.03922(Laurie) = 1.11406 r( 4, 1) = 1.07148(rigid) + 0.03922(Laurie) = 1.11070 r( 5, 2) = 1.07173(rigid) + 0.02801(Laurie) = 1.09974 Isot.species 4: A = 39639.32947 B = 4805.93241 C = 4280.04781 I.a = 12.74943 I.b = 105.15733 I.c = 118.07789 incr. from c.a = -0.09056 c.b = -0.08056 c.c = 0.00000 r( 3, 1) = 1.07484(rigid) + 0.03922(Laurie) = 1.11406 r( 4, 1) = 1.07148(rigid) + 0.03922(Laurie) = 1.11070 r( 5, 2) = 1.07173(rigid) + 0.02801(Laurie) = 1.09974 Isot.species 5: A = 49650.58384 B = 4819.74578 C = 4387.12069 I.a = 10.17871 I.b = 104.85595 I.c = 115.19606 incr. from c.a = -0.08095 c.b = -0.08045 c.c = 0.00000 r( 3, 1) = 1.07484(rigid) + 0.03923(Laurie) = 1.11407 r( 4, 1) = 1.07148(rigid) + 0.03923(Laurie) = 1.11071 r( 5, 2) = 1.07173(rigid) + 0.03923(Laurie) = 1.11096 Isot.species 6: A = 48641.22719 B = 4948.84114 C = 4485.40881 I.a = 10.38993 I.b = 102.12068 I.c = 112.67178 incr. from c.a = -0.08178 c.b = -0.07939 c.c = 0.00000 r( 3, 1) = 1.07484(rigid) + 0.03923(Laurie) = 1.11407 r( 4, 1) = 1.07148(rigid) + 0.03923(Laurie) = 1.11071 r( 5, 2) = 1.07173(rigid) + 0.03923(Laurie) = 1.11096 Isot.species 7: A = 40197.83145 B = 4934.35426 C = 4388.40844 I.a = 12.57230 I.b = 102.42050 I.c = 115.16225 incr. from c.a = -0.08996 c.b = -0.07950 c.c = 0.00000 r( 3, 1) = 1.07484(rigid) + 0.03923(Laurie) = 1.11407 r( 4, 1) = 1.07148(rigid) + 0.03923(Laurie) = 1.11071 r( 5, 2) = 1.07173(rigid) + 0.02802(Laurie) = 1.09975 Isot.species 8: A = 39530.38088 B = 4912.83087 C = 4363.32898 I.a = 12.78457 I.b = 102.86921 I.c = 115.82418 incr. from c.a = -0.09074 c.b = -0.07967 c.c = 0.00000 r( 3, 1) = 1.07484(rigid) + 0.03922(Laurie) = 1.11406 r( 4, 1) = 1.07148(rigid) + 0.03922(Laurie) = 1.11070 r( 5, 2) = 1.07173(rigid) + 0.02801(Laurie) = 1.09974 Isot.species 9: A = 49793.66327 B = 4948.50357 C = 4494.76152 I.a = 10.14946 I.b = 102.12764 I.c = 112.43734 incr. from c.a = -0.08083 c.b = -0.07940 c.c = 0.00000 r( 3, 1) = 1.07484(rigid) + 0.03923(Laurie) = 1.11407 r( 4, 1) = 1.07148(rigid) + 0.03923(Laurie) = 1.11071 r( 5, 2) = 1.07173(rigid) + 0.03923(Laurie) = 1.11096 Isot.species 10: A = 41577.55138 B = 4865.49840 C = 4349.45685 I.a = 12.15509 I.b = 103.86994 I.c = 116.19359 incr. from c.a = -0.08852 c.b = -0.08004 c.c = 0.00000 r( 3, 1) = 1.07484(rigid) + 0.02802(Laurie) = 1.10285 r( 4, 1) = 1.07148(rigid) + 0.03923(Laurie) = 1.11071 r( 5, 2) = 1.07173(rigid) + 0.03923(Laurie) = 1.11096 Isot.species 11: A = 49836.71992 B = 4638.78755 C = 4237.98434 I.a = 10.14070 I.b = 108.94636 I.c = 119.24985 incr. from c.a = -0.08080 c.b = -0.08200 c.c = 0.00000 r( 3, 1) = 1.07484(rigid) + 0.03923(Laurie) = 1.11407 r( 4, 1) = 1.07148(rigid) + 0.02802(Laurie) = 1.09949 r( 5, 2) = 1.07173(rigid) + 0.03923(Laurie) = 1.11096 Isot.species 12: A = 34297.05730 B = 4835.13633 C = 4231.40795 I.a = 14.73535 I.b = 104.52218 I.c = 119.43519 incr. from c.a = -0.09734 c.b = -0.08032 c.c = 0.00000 r( 3, 1) = 1.07484(rigid) + 0.02801(Laurie) = 1.10284 r( 4, 1) = 1.07148(rigid) + 0.03922(Laurie) = 1.11070 r( 5, 2) = 1.07173(rigid) + 0.02801(Laurie) = 1.09974 Isot.species 13: A = 40173.24904 B = 4610.36539 C = 4129.91854 I.a = 12.57999 I.b = 109.61800 I.c = 122.37021 incr. from c.a = -0.08998 c.b = -0.08225 c.c = 0.00000 r( 3, 1) = 1.07484(rigid) + 0.03922(Laurie) = 1.11406 r( 4, 1) = 1.07148(rigid) + 0.02801(Laurie) = 1.09948 r( 5, 2) = 1.07173(rigid) + 0.02801(Laurie) = 1.09974 Isot.species 14: A = 34297.38784 B = 4529.06322 C = 3995.04985 I.a = 14.73520 I.b = 111.58577 I.c = 126.50130 incr. from c.a = -0.09734 c.b = -0.08299 c.c = 0.00000 r( 3, 1) = 1.07484(rigid) + 0.02800(Laurie) = 1.10284 r( 4, 1) = 1.07148(rigid) + 0.02800(Laurie) = 1.09947 r( 5, 2) = 1.07173(rigid) + 0.02800(Laurie) = 1.09973 Isot.species 15: A = 47964.27558 B = 4818.46619 C = 4372.42702 I.a = 10.53657 I.b = 104.88379 I.c = 115.58318 incr. from c.a = -0.08235 c.b = -0.08046 c.c = 0.00000 r( 3, 1) = 1.07484(rigid) + 0.03922(Laurie) = 1.11406 r( 4, 1) = 1.07148(rigid) + 0.03922(Laurie) = 1.11070 r( 5, 2) = 1.07173(rigid) + 0.03922(Laurie) = 1.11095 Isot.species 16: A = 49137.69958 B = 4814.00640 C = 4378.31334 I.a = 10.28495 I.b = 104.98096 I.c = 115.42778 incr. from c.a = -0.08138 c.b = -0.08050 c.c = 0.00000 r( 3, 1) = 1.07484(rigid) + 0.03922(Laurie) = 1.11406 r( 4, 1) = 1.07148(rigid) + 0.03922(Laurie) = 1.11070 r( 5, 2) = 1.07173(rigid) + 0.03922(Laurie) = 1.11095 Isot.species 17: A = 48604.17262 B = 4925.45411 C = 4465.86709 I.a = 10.39785 I.b = 102.60557 I.c = 113.16481 incr. from c.a = -0.08181 c.b = -0.07958 c.c = 0.00000 r( 3, 1) = 1.07484(rigid) + 0.03922(Laurie) = 1.11406 r( 4, 1) = 1.07148(rigid) + 0.03922(Laurie) = 1.11070 r( 5, 2) = 1.07173(rigid) + 0.03922(Laurie) = 1.11095 Isot.species 18: A = 48457.41446 B = 4796.42696 C = 4358.30657 I.a = 10.42934 I.b = 105.36573 I.c = 115.95766 incr. from c.a = -0.08194 c.b = -0.08064 c.c = 0.00000 r( 3, 1) = 1.07484(rigid) + 0.03922(Laurie) = 1.11406 r( 4, 1) = 1.07148(rigid) + 0.03922(Laurie) = 1.11070 r( 5, 2) = 1.07173(rigid) + 0.03922(Laurie) = 1.11095 Isot.species 19: A = 48990.70982 B = 4689.29957 C = 4273.75767 I.a = 10.31581 I.b = 107.77281 I.c = 118.25168 incr. from c.a = -0.08149 c.b = -0.08156 c.c = 0.00000 r( 3, 1) = 1.07484(rigid) + 0.03922(Laurie) = 1.11406 r( 4, 1) = 1.07148(rigid) + 0.03922(Laurie) = 1.11070 r( 5, 2) = 1.07173(rigid) + 0.03922(Laurie) = 1.11095 Isot.species 20: A = 49599.98119 B = 4800.36762 C = 4370.65919 I.a = 10.18910 I.b = 105.27923 I.c = 115.62993 incr. from c.a = -0.08099 c.b = -0.08061 c.c = 0.00000 r( 3, 1) = 1.07484(rigid) + 0.03922(Laurie) = 1.11406 r( 4, 1) = 1.07148(rigid) + 0.03922(Laurie) = 1.11070 r( 5, 2) = 1.07173(rigid) + 0.03922(Laurie) = 1.11095 I.obs, I.obs-calc and derivatives: 10.13785 -0.00245 ... 7.914 0.946 1.457 2.898 -0.010 3.169 0.011 0.001 0.010 -0.189 0.110 3.197 0.000 6.091 101.66212 0.00227 ... 36.800 64.339 48.872 -0.567 5.216 0.294 0.057 0.035 -0.033 0.743 -0.264 0.000 10.087 4.972 111.96118 0.00102 ... 44.759 65.314 50.354 2.342 5.208 3.476 0.068 0.035 -0.023 0.553 -0.154 0.000 0.000 11.089 10.27293 -0.00244 ... 7.987 0.994 1.532 2.869 0.007 3.197 0.010 0.000 0.010 -0.194 0.113 3.218 0.000 6.106 104.46939 0.00089 ... 38.924 65.749 49.594 -0.540 5.145 0.269 0.056 0.035 -0.032 0.776 -0.275 0.000 10.224 4.901 114.90477 -0.00075 ... 46.957 66.773 51.151 2.340 5.153 3.479 0.066 0.035 -0.022 0.582 -0.162 0.000 0.000 11.033 12.57902 0.00082 ... 9.091 1.027 1.410 2.992 -0.053 6.104 0.012 0.003 0.022 -0.204 0.113 3.560 0.002 7.337 102.90969 0.00062 ... 36.120 66.169 49.230 -0.599 5.234 0.650 0.056 0.033 -0.067 0.717 -0.251 0.001 10.145 5.126 115.65947 0.00252 ... 45.257 67.226 50.664 2.404 5.182 6.777 0.068 0.036 -0.046 0.513 -0.138 0.000 0.000 12.491 12.74956 0.00013 ... 9.172 1.098 1.476 2.959 -0.036 6.172 0.012 0.002 0.021 -0.209 0.115 3.583 0.001 7.369 105.15591 -0.00142 ... 37.968 66.836 50.274 -0.566 5.140 0.587 0.054 0.033 -0.063 0.748 -0.264 0.000 10.258 5.020 118.07665 -0.00124 ... 47.188 67.964 51.774 2.403 5.105 6.782 0.066 0.036 -0.042 0.538 -0.149 0.000 0.000 12.417 10.17774 -0.00098 ... 8.003 0.917 1.460 2.900 -0.014 3.167 0.011 0.001 0.011 -0.190 0.112 3.203 0.000 6.086 104.85763 0.00169 ... 37.344 66.153 51.459 -0.589 5.287 0.314 0.058 0.035 -0.035 0.759 -0.274 0.000 10.244 5.040 115.19802 0.00196 ... 45.393 67.099 52.944 2.322 5.274 3.494 0.069 0.036 -0.024 0.569 -0.162 0.000 0.000 11.152 10.39027 0.00034 ... 8.240 1.001 1.456 2.925 -0.022 3.142 0.011 0.001 0.011 -0.197 0.112 3.236 0.000 6.078 102.11781 -0.00286 ... 36.379 65.056 49.284 -0.571 5.199 0.298 0.056 0.034 -0.033 0.740 -0.262 0.000 10.109 4.953 112.67243 0.00065 ... 44.666 66.086 50.765 2.365 5.178 3.453 0.067 0.036 -0.023 0.543 -0.151 0.000 0.000 11.057 12.57270 0.00040 ... 9.090 1.035 1.389 2.991 -0.053 6.107 0.012 0.003 0.022 -0.203 0.112 3.559 0.002 7.339 102.42054 0.00005 ... 35.828 65.490 49.590 -0.595 5.210 0.644 0.055 0.033 -0.067 0.713 -0.252 0.001 10.120 5.103 115.16280 0.00054 ... 44.964 66.554 51.003 2.406 5.158 6.773 0.067 0.036 -0.045 0.509 -0.140 0.000 0.000 12.470 12.78565 0.00107 ... 9.395 1.077 1.385 3.015 -0.064 6.058 0.013 0.004 0.022 -0.210 0.113 3.589 0.004 7.316 102.86436 -0.00485 ... 35.426 66.183 49.986 -0.597 5.192 0.650 0.054 0.033 -0.066 0.710 -0.250 0.001 10.141 5.086 115.82455 0.00037 ... 44.868 67.289 51.395 2.428 5.129 6.730 0.067 0.036 -0.044 0.500 -0.137 0.000 0.000 12.430 10.14825 -0.00121 ... 7.917 0.934 1.483 2.900 -0.010 3.167 0.011 0.001 0.010 -0.190 0.112 3.198 0.000 6.090 102.13051 0.00286 ... 37.099 64.986 48.512 -0.570 5.239 0.297 0.057 0.035 -0.034 0.748 -0.263 0.000 10.110 4.993 112.44001 0.00268 ... 45.062 65.949 50.021 2.341 5.232 3.476 0.068 0.036 -0.024 0.558 -0.151 0.000 0.000 11.110 103.86511 -0.00482 ... 39.423 65.184 49.176 -1.003 5.119 0.235 0.113 0.037 -0.031 0.817 -0.291 0.002 10.186 4.664 116.19185 -0.00174 ... 47.764 66.287 50.904 4.550 5.174 3.520 0.132 0.034 -0.022 0.616 -0.173 0.000 0.000 12.009 108.95098 0.00462 ... 39.792 66.847 50.229 -0.546 10.190 0.276 0.055 0.067 -0.032 0.771 -0.272 0.000 10.442 7.045 119.24355 -0.00631 ... 47.747 67.830 51.720 2.361 10.171 3.459 0.066 0.069 -0.021 0.580 -0.161 0.000 0.000 13.157 14.73717 0.00183 ... 9.495 1.189 1.644 5.721 0.004 6.321 0.020 0.000 0.020 -0.217 0.120 3.852 0.001 8.649 104.52142 -0.00076 ... 38.459 66.269 49.862 -1.062 5.119 0.520 0.110 0.035 -0.062 0.788 -0.279 0.000 10.226 4.757 119.43736 0.00217 ... 48.000 67.487 51.531 4.678 5.125 6.862 0.131 0.035 -0.042 0.571 -0.159 0.000 0.000 13.437 12.57990 -0.00009 ... 9.066 1.069 1.424 2.982 -0.101 6.125 0.012 0.006 0.022 -0.207 0.113 3.560 0.002 7.322 109.62059 0.00260 ... 38.870 67.903 50.884 -0.569 10.175 0.596 0.053 0.065 -0.062 0.744 -0.261 0.001 10.471 7.160 122.36432 -0.00589 ... 47.983 69.001 52.332 2.423 10.077 6.743 0.065 0.070 -0.041 0.536 -0.148 0.000 0.000 14.511 14.73535 0.00015 ... 9.495 1.189 1.645 5.721 0.003 6.321 0.020 0.000 0.020 -0.217 0.120 3.852 0.001 8.644 111.59274 0.00697 ... 41.369 68.655 51.158 -1.026 10.008 0.489 0.107 0.068 -0.058 0.814 -0.286 0.000 10.566 6.796 126.49901 -0.00229 ... 50.910 69.873 52.827 4.713 10.015 6.831 0.127 0.068 -0.039 0.597 -0.166 0.000 0.000 15.471 10.53686 0.00028 ... 8.322 1.054 1.534 2.896 -0.006 3.171 0.011 0.000 0.010 -0.202 0.114 3.259 0.000 6.093 104.87868 -0.00511 ... 38.505 66.420 49.981 -0.543 5.128 0.273 0.055 0.035 -0.032 0.774 -0.274 0.000 10.245 4.884 115.58185 -0.00133 ... 46.874 67.504 51.540 2.363 5.124 3.456 0.066 0.035 -0.021 0.571 -0.159 0.000 0.000 11.003 10.28376 -0.00119 ... 7.990 0.982 1.560 2.871 0.007 3.195 0.010 0.000 0.010 -0.195 0.114 3.220 0.001 6.105 104.98207 0.00111 ... 39.255 66.437 49.225 -0.543 5.168 0.272 0.057 0.035 -0.032 0.782 -0.274 0.000 10.249 4.923 115.42852 0.00073 ... 47.291 67.448 50.809 2.339 5.177 3.480 0.067 0.035 -0.022 0.587 -0.159 0.000 0.000 11.054 10.39929 0.00144 ... 8.243 0.990 1.480 2.927 -0.022 3.140 0.011 0.001 0.011 -0.197 0.113 3.237 0.000 6.077 102.60288 -0.00269 ... 36.676 65.728 48.926 -0.574 5.222 0.301 0.057 0.035 -0.034 0.745 -0.261 0.000 10.133 4.975 113.16701 0.00220 ... 44.965 66.748 50.430 2.364 5.201 3.454 0.068 0.036 -0.023 0.547 -0.148 0.000 0.000 11.078 10.43110 0.00176 ... 8.333 0.971 1.457 2.927 -0.027 3.140 0.012 0.002 0.011 -0.197 0.113 3.242 0.001 6.073 105.36191 -0.00381 ... 36.909 66.918 51.911 -0.593 5.268 0.319 0.057 0.034 -0.035 0.756 -0.272 0.000 10.268 5.021 115.95922 0.00156 ... 45.289 67.919 53.394 2.345 5.243 3.471 0.069 0.036 -0.024 0.559 -0.158 0.000 0.000 11.119 10.31488 -0.00093 ... 8.080 0.965 1.535 2.871 0.002 3.196 0.011 0.000 0.010 -0.195 0.115 3.225 0.000 6.101 107.77279 -0.00002 ... 39.512 67.625 52.240 -0.561 5.215 0.288 0.057 0.035 -0.033 0.794 -0.286 0.000 10.385 4.969 118.25157 -0.00011 ... 47.639 68.619 53.800 2.320 5.219 3.497 0.068 0.035 -0.023 0.599 -0.171 0.000 0.000 11.096 10.18946 0.00037 ... 8.008 0.905 1.487 2.902 -0.014 3.165 0.011 0.001 0.011 -0.190 0.114 3.205 0.000 6.085 105.28150 0.00227 ... 37.624 66.756 51.099 -0.592 5.308 0.317 0.058 0.035 -0.035 0.764 -0.273 0.000 10.264 5.060 115.63363 0.00371 ... 45.679 67.690 52.611 2.321 5.296 3.495 0.069 0.036 -0.025 0.573 -0.159 0.000 0.000 11.171 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 6: Chi-squared = 0.0003656286 ALAMDA = 0.10E-08 Constants (value,error,change): R( 2, 1) = 1.33726 +- 0.00106 0.000004 R( 6, 2) = 1.43223 +- 0.00122 0.000013 R( 7, 6) = 1.15712 +- 0.00152 -0.000025 R( 3, 1) = 1.07484 +- 0.00289 -0.000055 R( 4, 1) = 1.07148 +- 0.00473 0.000090 R( 5, 2) = 1.07173 +- 0.00299 -0.000027 A( 3, 1, 2) = 120.30113 +- 0.06380 0.000406 A( 4, 1, 2) = 119.69649 +- 0.62340 -0.018321 A( 5, 2, 1) = 121.63672 +- 0.09655 0.000419 A( 6, 2, 1) = 122.11952 +- 0.15805 -0.002350 A( 7, 6, 2) = 178.40316 +- 0.41296 -0.007024 c_a = -0.02527 +- 0.00515 0.000031 c_b = -0.00785 +- 0.00171 -0.000010 Laurie d_H( 3, 1) = 0.03901 +- 0.00730 0.000077 ------------------------------------------------------------------------------ ITERATION 7 ------------------------------------------------------------------------------ Isot.species 1: A = 49838.64337 B = 4971.27479 C = 4513.91850 I.a = 10.14030 I.b = 101.65984 I.c = 111.96015 incr. from c.a = -0.08082 c.b = -0.07918 c.c = 0.00000 r( 3, 1) = 1.07486(rigid) + 0.03922(Laurie) = 1.11407 r( 4, 1) = 1.07143(rigid) + 0.03922(Laurie) = 1.11065 r( 5, 2) = 1.07174(rigid) + 0.03922(Laurie) = 1.11095 Isot.species 2: A = 49183.55445 B = 4837.62068 C = 4398.21404 I.a = 10.27537 I.b = 104.46851 I.c = 114.90551 incr. from c.a = -0.08137 c.b = -0.08027 c.c = 0.00000 r( 3, 1) = 1.07486(rigid) + 0.03921(Laurie) = 1.11407 r( 4, 1) = 1.07143(rigid) + 0.03921(Laurie) = 1.11064 r( 5, 2) = 1.07174(rigid) + 0.03921(Laurie) = 1.11095 Isot.species 3: A = 40178.96245 B = 4910.92763 C = 4369.63821 I.a = 12.57820 I.b = 102.90907 I.c = 115.65695 incr. from c.a = -0.09002 c.b = -0.07966 c.c = 0.00000 r( 3, 1) = 1.07486(rigid) + 0.03920(Laurie) = 1.11406 r( 4, 1) = 1.07143(rigid) + 0.03920(Laurie) = 1.11064 r( 5, 2) = 1.07174(rigid) + 0.02799(Laurie) = 1.09973 Isot.species 4: A = 39639.36885 B = 4805.93213 C = 4280.04799 I.a = 12.74942 I.b = 105.15733 I.c = 118.07788 incr. from c.a = -0.09060 c.b = -0.08053 c.c = 0.00000 r( 3, 1) = 1.07486(rigid) + 0.03920(Laurie) = 1.11406 r( 4, 1) = 1.07143(rigid) + 0.03920(Laurie) = 1.11064 r( 5, 2) = 1.07174(rigid) + 0.02799(Laurie) = 1.09973 Isot.species 5: A = 49650.56703 B = 4819.74579 C = 4387.12065 I.a = 10.17872 I.b = 104.85595 I.c = 115.19606 incr. from c.a = -0.08098 c.b = -0.08042 c.c = 0.00000 r( 3, 1) = 1.07486(rigid) + 0.03921(Laurie) = 1.11407 r( 4, 1) = 1.07143(rigid) + 0.03921(Laurie) = 1.11064 r( 5, 2) = 1.07174(rigid) + 0.03921(Laurie) = 1.11095 Isot.species 6: A = 48641.21621 B = 4948.84117 C = 4485.40879 I.a = 10.38993 I.b = 102.12068 I.c = 112.67178 incr. from c.a = -0.08181 c.b = -0.07936 c.c = 0.00000 r( 3, 1) = 1.07486(rigid) + 0.03921(Laurie) = 1.11407 r( 4, 1) = 1.07143(rigid) + 0.03921(Laurie) = 1.11064 r( 5, 2) = 1.07174(rigid) + 0.03921(Laurie) = 1.11095 Isot.species 7: A = 40197.84813 B = 4934.35418 C = 4388.40852 I.a = 12.57229 I.b = 102.42050 I.c = 115.16225 incr. from c.a = -0.09000 c.b = -0.07947 c.c = 0.00000 r( 3, 1) = 1.07486(rigid) + 0.03921(Laurie) = 1.11407 r( 4, 1) = 1.07143(rigid) + 0.03921(Laurie) = 1.11064 r( 5, 2) = 1.07174(rigid) + 0.02800(Laurie) = 1.09974 Isot.species 8: A = 39530.38510 B = 4912.83082 C = 4363.32893 I.a = 12.78457 I.b = 102.86921 I.c = 115.82418 incr. from c.a = -0.09077 c.b = -0.07964 c.c = 0.00000 r( 3, 1) = 1.07486(rigid) + 0.03920(Laurie) = 1.11406 r( 4, 1) = 1.07143(rigid) + 0.03920(Laurie) = 1.11064 r( 5, 2) = 1.07174(rigid) + 0.02799(Laurie) = 1.09973 Isot.species 9: A = 49793.65716 B = 4948.50355 C = 4494.76152 I.a = 10.14947 I.b = 102.12764 I.c = 112.43734 incr. from c.a = -0.08086 c.b = -0.07937 c.c = 0.00000 r( 3, 1) = 1.07486(rigid) + 0.03921(Laurie) = 1.11407 r( 4, 1) = 1.07143(rigid) + 0.03921(Laurie) = 1.11064 r( 5, 2) = 1.07174(rigid) + 0.03921(Laurie) = 1.11095 Isot.species 10: A = 41577.54904 B = 4865.49851 C = 4349.45688 I.a = 12.15509 I.b = 103.86993 I.c = 116.19359 incr. from c.a = -0.08855 c.b = -0.08001 c.c = 0.00000 r( 3, 1) = 1.07486(rigid) + 0.02800(Laurie) = 1.10286 r( 4, 1) = 1.07143(rigid) + 0.03921(Laurie) = 1.11064 r( 5, 2) = 1.07174(rigid) + 0.03921(Laurie) = 1.11095 Isot.species 11: A = 49836.69848 B = 4638.78762 C = 4237.98433 I.a = 10.14070 I.b = 108.94636 I.c = 119.24985 incr. from c.a = -0.08083 c.b = -0.08197 c.c = 0.00000 r( 3, 1) = 1.07486(rigid) + 0.03921(Laurie) = 1.11407 r( 4, 1) = 1.07143(rigid) + 0.02800(Laurie) = 1.09944 r( 5, 2) = 1.07174(rigid) + 0.03921(Laurie) = 1.11095 Isot.species 12: A = 34297.06298 B = 4835.13638 C = 4231.40793 I.a = 14.73534 I.b = 104.52218 I.c = 119.43519 incr. from c.a = -0.09738 c.b = -0.08029 c.c = 0.00000 r( 3, 1) = 1.07486(rigid) + 0.02799(Laurie) = 1.10285 r( 4, 1) = 1.07143(rigid) + 0.03920(Laurie) = 1.11064 r( 5, 2) = 1.07174(rigid) + 0.02799(Laurie) = 1.09973 Isot.species 13: A = 40173.18614 B = 4610.36583 C = 4129.91821 I.a = 12.58001 I.b = 109.61798 I.c = 122.37022 incr. from c.a = -0.09002 c.b = -0.08221 c.c = 0.00000 r( 3, 1) = 1.07486(rigid) + 0.03920(Laurie) = 1.11406 r( 4, 1) = 1.07143(rigid) + 0.02799(Laurie) = 1.09943 r( 5, 2) = 1.07174(rigid) + 0.02799(Laurie) = 1.09973 Isot.species 14: A = 34297.39236 B = 4529.06309 C = 3995.04971 I.a = 14.73520 I.b = 111.58577 I.c = 126.50131 incr. from c.a = -0.09738 c.b = -0.08295 c.c = 0.00000 r( 3, 1) = 1.07486(rigid) + 0.02798(Laurie) = 1.10284 r( 4, 1) = 1.07143(rigid) + 0.02798(Laurie) = 1.09942 r( 5, 2) = 1.07174(rigid) + 0.02798(Laurie) = 1.09972 Isot.species 15: A = 47964.29552 B = 4818.46600 C = 4372.42710 I.a = 10.53657 I.b = 104.88380 I.c = 115.58318 incr. from c.a = -0.08238 c.b = -0.08043 c.c = 0.00000 r( 3, 1) = 1.07486(rigid) + 0.03920(Laurie) = 1.11406 r( 4, 1) = 1.07143(rigid) + 0.03920(Laurie) = 1.11064 r( 5, 2) = 1.07174(rigid) + 0.03920(Laurie) = 1.11094 Isot.species 16: A = 49137.72464 B = 4814.00617 C = 4378.31342 I.a = 10.28495 I.b = 104.98096 I.c = 115.42778 incr. from c.a = -0.08141 c.b = -0.08046 c.c = 0.00000 r( 3, 1) = 1.07486(rigid) + 0.03920(Laurie) = 1.11406 r( 4, 1) = 1.07143(rigid) + 0.03920(Laurie) = 1.11064 r( 5, 2) = 1.07174(rigid) + 0.03920(Laurie) = 1.11094 Isot.species 17: A = 48604.14869 B = 4925.45413 C = 4465.86695 I.a = 10.39786 I.b = 102.60557 I.c = 113.16482 incr. from c.a = -0.08184 c.b = -0.07955 c.c = 0.00000 r( 3, 1) = 1.07486(rigid) + 0.03920(Laurie) = 1.11406 r( 4, 1) = 1.07143(rigid) + 0.03920(Laurie) = 1.11064 r( 5, 2) = 1.07174(rigid) + 0.03920(Laurie) = 1.11094 Isot.species 18: A = 48457.37908 B = 4796.42699 C = 4358.30638 I.a = 10.42935 I.b = 105.36573 I.c = 115.95766 incr. from c.a = -0.08197 c.b = -0.08061 c.c = 0.00000 r( 3, 1) = 1.07486(rigid) + 0.03920(Laurie) = 1.11406 r( 4, 1) = 1.07143(rigid) + 0.03920(Laurie) = 1.11064 r( 5, 2) = 1.07174(rigid) + 0.03920(Laurie) = 1.11094 Isot.species 19: A = 48990.72410 B = 4689.29940 C = 4273.75772 I.a = 10.31581 I.b = 107.77282 I.c = 118.25168 incr. from c.a = -0.08152 c.b = -0.08153 c.c = 0.00000 r( 3, 1) = 1.07486(rigid) + 0.03920(Laurie) = 1.11406 r( 4, 1) = 1.07143(rigid) + 0.03920(Laurie) = 1.11064 r( 5, 2) = 1.07174(rigid) + 0.03920(Laurie) = 1.11094 Isot.species 20: A = 49599.94849 B = 4800.36762 C = 4370.65902 I.a = 10.18910 I.b = 105.27923 I.c = 115.62993 incr. from c.a = -0.08102 c.b = -0.08058 c.c = 0.00000 r( 3, 1) = 1.07486(rigid) + 0.03920(Laurie) = 1.11406 r( 4, 1) = 1.07143(rigid) + 0.03920(Laurie) = 1.11064 r( 5, 2) = 1.07174(rigid) + 0.03920(Laurie) = 1.11094 I.obs, I.obs-calc and derivatives: 10.13785 -0.00245 ... 7.914 0.946 1.457 2.898 -0.010 3.169 0.011 0.001 0.010 -0.189 0.110 3.197 0.000 6.091 101.66212 0.00227 ... 36.800 64.339 48.871 -0.567 5.217 0.294 0.057 0.035 -0.033 0.743 -0.264 0.000 10.087 4.972 111.96118 0.00102 ... 44.760 65.314 50.354 2.342 5.209 3.476 0.068 0.035 -0.023 0.553 -0.154 0.000 0.000 11.089 10.27293 -0.00243 ... 7.987 0.994 1.532 2.869 0.006 3.197 0.010 0.000 0.010 -0.194 0.113 3.218 0.000 6.106 104.46939 0.00088 ... 38.924 65.749 49.594 -0.540 5.145 0.269 0.056 0.035 -0.032 0.776 -0.275 0.000 10.224 4.901 114.90477 -0.00074 ... 46.957 66.773 51.151 2.340 5.153 3.479 0.066 0.035 -0.022 0.582 -0.162 0.000 0.000 11.033 12.57902 0.00083 ... 9.091 1.027 1.410 2.992 -0.053 6.104 0.012 0.003 0.022 -0.204 0.113 3.560 0.002 7.337 102.90969 0.00062 ... 36.120 66.169 49.230 -0.599 5.234 0.650 0.056 0.033 -0.067 0.717 -0.251 0.001 10.145 5.127 115.65947 0.00252 ... 45.258 67.226 50.664 2.404 5.182 6.777 0.068 0.036 -0.046 0.513 -0.138 0.000 0.000 12.492 12.74956 0.00014 ... 9.172 1.098 1.476 2.959 -0.037 6.172 0.012 0.002 0.021 -0.209 0.115 3.583 0.001 7.369 105.15591 -0.00143 ... 37.969 66.836 50.273 -0.566 5.140 0.587 0.054 0.033 -0.063 0.748 -0.264 0.000 10.258 5.020 118.07665 -0.00124 ... 47.188 67.964 51.774 2.403 5.105 6.782 0.066 0.036 -0.042 0.538 -0.149 0.000 0.000 12.417 10.17774 -0.00098 ... 8.003 0.917 1.460 2.900 -0.014 3.167 0.011 0.001 0.011 -0.190 0.112 3.203 0.000 6.086 104.85763 0.00169 ... 37.344 66.153 51.458 -0.589 5.287 0.314 0.058 0.035 -0.035 0.759 -0.274 0.000 10.244 5.040 115.19802 0.00196 ... 45.393 67.099 52.943 2.322 5.275 3.494 0.069 0.036 -0.024 0.569 -0.162 0.000 0.000 11.152 10.39027 0.00034 ... 8.240 1.001 1.456 2.925 -0.022 3.142 0.011 0.001 0.011 -0.197 0.112 3.236 0.000 6.078 102.11781 -0.00286 ... 36.379 65.056 49.284 -0.571 5.199 0.298 0.056 0.034 -0.033 0.740 -0.262 0.000 10.109 4.953 112.67243 0.00065 ... 44.666 66.086 50.765 2.365 5.178 3.453 0.067 0.036 -0.023 0.543 -0.151 0.000 0.000 11.057 12.57270 0.00041 ... 9.090 1.035 1.389 2.991 -0.054 6.107 0.012 0.003 0.022 -0.203 0.112 3.559 0.002 7.339 102.42054 0.00005 ... 35.828 65.490 49.589 -0.595 5.210 0.644 0.055 0.033 -0.067 0.713 -0.252 0.001 10.120 5.103 115.16280 0.00054 ... 44.964 66.554 51.003 2.406 5.158 6.773 0.067 0.036 -0.045 0.509 -0.140 0.000 0.000 12.471 12.78565 0.00108 ... 9.395 1.077 1.385 3.015 -0.064 6.058 0.013 0.004 0.022 -0.210 0.113 3.589 0.004 7.316 102.86436 -0.00485 ... 35.426 66.183 49.986 -0.597 5.192 0.650 0.054 0.033 -0.066 0.710 -0.250 0.001 10.141 5.086 115.82455 0.00037 ... 44.868 67.290 51.395 2.428 5.130 6.730 0.067 0.036 -0.044 0.500 -0.137 0.000 0.000 12.430 10.14825 -0.00121 ... 7.917 0.934 1.484 2.900 -0.010 3.167 0.011 0.001 0.010 -0.190 0.112 3.198 0.000 6.090 102.13051 0.00286 ... 37.099 64.986 48.512 -0.570 5.240 0.297 0.057 0.035 -0.034 0.748 -0.263 0.000 10.110 4.994 112.44001 0.00268 ... 45.063 65.949 50.020 2.341 5.232 3.476 0.068 0.036 -0.024 0.558 -0.151 0.000 0.000 11.110 103.86511 -0.00482 ... 39.423 65.184 49.175 -1.003 5.120 0.235 0.113 0.037 -0.031 0.817 -0.291 0.002 10.186 4.664 116.19185 -0.00174 ... 47.764 66.287 50.904 4.550 5.174 3.520 0.132 0.034 -0.022 0.616 -0.173 0.000 0.000 12.009 108.95098 0.00462 ... 39.792 66.847 50.229 -0.546 10.190 0.276 0.055 0.067 -0.032 0.771 -0.272 0.000 10.442 7.046 119.24355 -0.00631 ... 47.747 67.830 51.720 2.361 10.172 3.459 0.066 0.069 -0.021 0.580 -0.162 0.000 0.000 13.157 14.73717 0.00183 ... 9.495 1.189 1.645 5.721 0.004 6.321 0.020 0.000 0.020 -0.217 0.120 3.852 0.001 8.649 104.52142 -0.00076 ... 38.459 66.269 49.862 -1.062 5.119 0.520 0.110 0.035 -0.062 0.788 -0.279 0.000 10.226 4.758 119.43736 0.00217 ... 48.000 67.487 51.531 4.678 5.125 6.862 0.131 0.035 -0.042 0.571 -0.159 0.000 0.000 13.437 12.57990 -0.00011 ... 9.066 1.070 1.425 2.982 -0.102 6.125 0.012 0.006 0.022 -0.207 0.113 3.560 0.002 7.322 109.62059 0.00261 ... 38.870 67.903 50.883 -0.569 10.175 0.596 0.053 0.064 -0.062 0.744 -0.261 0.001 10.471 7.160 122.36432 -0.00590 ... 47.983 69.001 52.332 2.423 10.077 6.743 0.065 0.070 -0.041 0.536 -0.148 0.000 0.000 14.511 14.73535 0.00015 ... 9.495 1.189 1.645 5.721 0.003 6.321 0.020 0.000 0.020 -0.217 0.120 3.852 0.001 8.644 111.59274 0.00697 ... 41.369 68.655 51.157 -1.026 10.008 0.489 0.107 0.068 -0.058 0.814 -0.286 0.000 10.566 6.797 126.49901 -0.00229 ... 50.910 69.873 52.827 4.713 10.015 6.831 0.127 0.068 -0.039 0.597 -0.166 0.000 0.000 15.472 10.53686 0.00029 ... 8.322 1.054 1.534 2.896 -0.006 3.171 0.011 0.000 0.010 -0.202 0.114 3.259 0.000 6.093 104.87868 -0.00511 ... 38.505 66.420 49.981 -0.543 5.129 0.273 0.055 0.035 -0.032 0.774 -0.274 0.000 10.245 4.884 115.58185 -0.00132 ... 46.874 67.504 51.540 2.363 5.125 3.456 0.066 0.035 -0.021 0.571 -0.159 0.000 0.000 11.003 10.28376 -0.00118 ... 7.990 0.982 1.560 2.871 0.007 3.195 0.010 0.000 0.010 -0.195 0.114 3.220 0.001 6.105 104.98207 0.00111 ... 39.255 66.437 49.224 -0.543 5.169 0.272 0.057 0.035 -0.032 0.782 -0.274 0.000 10.249 4.924 115.42852 0.00074 ... 47.291 67.448 50.809 2.339 5.177 3.479 0.067 0.035 -0.022 0.587 -0.159 0.000 0.000 11.054 10.39929 0.00144 ... 8.243 0.990 1.480 2.927 -0.022 3.140 0.011 0.001 0.011 -0.197 0.113 3.237 0.000 6.077 102.60288 -0.00269 ... 36.676 65.729 48.925 -0.574 5.222 0.301 0.057 0.035 -0.034 0.745 -0.261 0.000 10.133 4.975 113.16701 0.00219 ... 44.965 66.748 50.430 2.364 5.201 3.454 0.068 0.036 -0.023 0.547 -0.148 0.000 0.000 11.078 10.43110 0.00175 ... 8.333 0.971 1.458 2.927 -0.027 3.140 0.012 0.002 0.011 -0.197 0.113 3.242 0.001 6.073 105.36191 -0.00381 ... 36.910 66.918 51.911 -0.593 5.268 0.319 0.057 0.034 -0.035 0.756 -0.272 0.000 10.268 5.021 115.95922 0.00156 ... 45.290 67.919 53.394 2.345 5.243 3.471 0.069 0.036 -0.024 0.559 -0.158 0.000 0.000 11.119 10.31488 -0.00093 ... 8.080 0.965 1.535 2.871 0.002 3.196 0.011 0.000 0.010 -0.195 0.115 3.225 0.000 6.101 107.77279 -0.00002 ... 39.513 67.625 52.239 -0.561 5.215 0.288 0.057 0.035 -0.033 0.794 -0.286 0.000 10.385 4.969 118.25157 -0.00010 ... 47.639 68.619 53.800 2.320 5.219 3.497 0.068 0.035 -0.023 0.599 -0.171 0.000 0.000 11.096 10.18946 0.00036 ... 8.008 0.905 1.487 2.902 -0.014 3.165 0.011 0.001 0.011 -0.190 0.114 3.205 0.000 6.085 105.28150 0.00227 ... 37.624 66.757 51.098 -0.592 5.308 0.317 0.058 0.035 -0.035 0.764 -0.273 0.000 10.264 5.060 115.63363 0.00370 ... 45.679 67.690 52.611 2.321 5.296 3.495 0.069 0.036 -0.025 0.573 -0.159 0.000 0.000 11.171 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 7: Chi-squared = 0.0003656277 ALAMDA = 0.10E-09 Constants (value,error,change): R( 2, 1) = 1.33726 +- 0.00106 -0.000002 R( 6, 2) = 1.43223 +- 0.00123 -0.000004 R( 7, 6) = 1.15713 +- 0.00152 0.000007 R( 3, 1) = 1.07486 +- 0.00289 0.000019 R( 4, 1) = 1.07143 +- 0.00474 -0.000044 R( 5, 2) = 1.07174 +- 0.00300 0.000004 A( 3, 1, 2) = 120.30092 +- 0.06383 -0.000204 A( 4, 1, 2) = 119.70442 +- 0.62468 0.007927 A( 5, 2, 1) = 121.63642 +- 0.09658 -0.000300 A( 6, 2, 1) = 122.12014 +- 0.15821 0.000619 A( 7, 6, 2) = 178.40500 +- 0.41342 0.001841 c_a = -0.02528 +- 0.00515 -0.000009 c_b = -0.00785 +- 0.00171 0.000003 Laurie d_H( 3, 1) = 0.03899 +- 0.00730 -0.000020 ------------------------------------------------------------------------------ ITERATION 8 ------------------------------------------------------------------------------ Isot.species 1: A = 49838.64007 B = 4971.27477 C = 4513.91843 I.a = 10.14030 I.b = 101.65984 I.c = 111.96016 incr. from c.a = -0.08081 c.b = -0.07920 c.c = 0.00000 r( 3, 1) = 1.07485(rigid) + 0.03923(Laurie) = 1.11407 r( 4, 1) = 1.07145(rigid) + 0.03923(Laurie) = 1.11068 r( 5, 2) = 1.07173(rigid) + 0.03923(Laurie) = 1.11096 Isot.species 2: A = 49183.53801 B = 4837.62075 C = 4398.21394 I.a = 10.27537 I.b = 104.46851 I.c = 114.90551 incr. from c.a = -0.08135 c.b = -0.08028 c.c = 0.00000 r( 3, 1) = 1.07485(rigid) + 0.03922(Laurie) = 1.11407 r( 4, 1) = 1.07145(rigid) + 0.03922(Laurie) = 1.11067 r( 5, 2) = 1.07173(rigid) + 0.03922(Laurie) = 1.11095 Isot.species 3: A = 40178.95910 B = 4910.92765 C = 4369.63821 I.a = 12.57820 I.b = 102.90907 I.c = 115.65695 incr. from c.a = -0.09000 c.b = -0.07967 c.c = 0.00000 r( 3, 1) = 1.07485(rigid) + 0.03921(Laurie) = 1.11406 r( 4, 1) = 1.07145(rigid) + 0.03921(Laurie) = 1.11066 r( 5, 2) = 1.07173(rigid) + 0.02800(Laurie) = 1.09973 Isot.species 4: A = 39639.35244 B = 4805.93223 C = 4280.04790 I.a = 12.74943 I.b = 105.15733 I.c = 118.07789 incr. from c.a = -0.09058 c.b = -0.08054 c.c = 0.00000 r( 3, 1) = 1.07485(rigid) + 0.03921(Laurie) = 1.11406 r( 4, 1) = 1.07145(rigid) + 0.03921(Laurie) = 1.11066 r( 5, 2) = 1.07173(rigid) + 0.02800(Laurie) = 1.09973 Isot.species 5: A = 49650.57486 B = 4819.74577 C = 4387.12066 I.a = 10.17871 I.b = 104.85595 I.c = 115.19606 incr. from c.a = -0.08097 c.b = -0.08043 c.c = 0.00000 r( 3, 1) = 1.07485(rigid) + 0.03922(Laurie) = 1.11407 r( 4, 1) = 1.07145(rigid) + 0.03922(Laurie) = 1.11067 r( 5, 2) = 1.07173(rigid) + 0.03922(Laurie) = 1.11095 Isot.species 6: A = 48641.22108 B = 4948.84114 C = 4485.40879 I.a = 10.38993 I.b = 102.12068 I.c = 112.67178 incr. from c.a = -0.08180 c.b = -0.07938 c.c = 0.00000 r( 3, 1) = 1.07485(rigid) + 0.03922(Laurie) = 1.11407 r( 4, 1) = 1.07145(rigid) + 0.03922(Laurie) = 1.11067 r( 5, 2) = 1.07173(rigid) + 0.03922(Laurie) = 1.11095 Isot.species 7: A = 40197.84130 B = 4934.35419 C = 4388.40847 I.a = 12.57229 I.b = 102.42050 I.c = 115.16225 incr. from c.a = -0.08998 c.b = -0.07948 c.c = 0.00000 r( 3, 1) = 1.07485(rigid) + 0.03922(Laurie) = 1.11407 r( 4, 1) = 1.07145(rigid) + 0.03922(Laurie) = 1.11067 r( 5, 2) = 1.07173(rigid) + 0.02801(Laurie) = 1.09974 Isot.species 8: A = 39530.38348 B = 4912.83083 C = 4363.32894 I.a = 12.78457 I.b = 102.86921 I.c = 115.82418 incr. from c.a = -0.09076 c.b = -0.07965 c.c = 0.00000 r( 3, 1) = 1.07485(rigid) + 0.03921(Laurie) = 1.11406 r( 4, 1) = 1.07145(rigid) + 0.03921(Laurie) = 1.11066 r( 5, 2) = 1.07173(rigid) + 0.02800(Laurie) = 1.09973 Isot.species 9: A = 49793.66040 B = 4948.50354 C = 4494.76151 I.a = 10.14946 I.b = 102.12764 I.c = 112.43734 incr. from c.a = -0.08085 c.b = -0.07938 c.c = 0.00000 r( 3, 1) = 1.07485(rigid) + 0.03922(Laurie) = 1.11407 r( 4, 1) = 1.07145(rigid) + 0.03922(Laurie) = 1.11067 r( 5, 2) = 1.07173(rigid) + 0.03922(Laurie) = 1.11095 Isot.species 10: A = 41577.55036 B = 4865.49844 C = 4349.45686 I.a = 12.15509 I.b = 103.86994 I.c = 116.19359 incr. from c.a = -0.08854 c.b = -0.08003 c.c = 0.00000 r( 3, 1) = 1.07485(rigid) + 0.02801(Laurie) = 1.10286 r( 4, 1) = 1.07145(rigid) + 0.03922(Laurie) = 1.11067 r( 5, 2) = 1.07173(rigid) + 0.03922(Laurie) = 1.11095 Isot.species 11: A = 49836.70805 B = 4638.78757 C = 4237.98432 I.a = 10.14070 I.b = 108.94636 I.c = 119.24985 incr. from c.a = -0.08081 c.b = -0.08199 c.c = 0.00000 r( 3, 1) = 1.07485(rigid) + 0.03922(Laurie) = 1.11407 r( 4, 1) = 1.07145(rigid) + 0.02801(Laurie) = 1.09946 r( 5, 2) = 1.07173(rigid) + 0.03922(Laurie) = 1.11095 Isot.species 12: A = 34297.06082 B = 4835.13634 C = 4231.40793 I.a = 14.73534 I.b = 104.52218 I.c = 119.43519 incr. from c.a = -0.09736 c.b = -0.08030 c.c = 0.00000 r( 3, 1) = 1.07485(rigid) + 0.02800(Laurie) = 1.10285 r( 4, 1) = 1.07145(rigid) + 0.03921(Laurie) = 1.11066 r( 5, 2) = 1.07173(rigid) + 0.02800(Laurie) = 1.09973 Isot.species 13: A = 40173.21338 B = 4610.36562 C = 4129.91834 I.a = 12.58000 I.b = 109.61799 I.c = 122.37022 incr. from c.a = -0.09000 c.b = -0.08223 c.c = 0.00000 r( 3, 1) = 1.07485(rigid) + 0.03921(Laurie) = 1.11406 r( 4, 1) = 1.07145(rigid) + 0.02800(Laurie) = 1.09945 r( 5, 2) = 1.07173(rigid) + 0.02800(Laurie) = 1.09973 Isot.species 14: A = 34297.39071 B = 4529.06313 C = 3995.04976 I.a = 14.73520 I.b = 111.58577 I.c = 126.50131 incr. from c.a = -0.09736 c.b = -0.08297 c.c = 0.00000 r( 3, 1) = 1.07485(rigid) + 0.02799(Laurie) = 1.10284 r( 4, 1) = 1.07145(rigid) + 0.02799(Laurie) = 1.09944 r( 5, 2) = 1.07173(rigid) + 0.02799(Laurie) = 1.09972 Isot.species 15: A = 47964.28733 B = 4818.46607 C = 4372.42706 I.a = 10.53657 I.b = 104.88380 I.c = 115.58318 incr. from c.a = -0.08237 c.b = -0.08044 c.c = 0.00000 r( 3, 1) = 1.07485(rigid) + 0.03921(Laurie) = 1.11406 r( 4, 1) = 1.07145(rigid) + 0.03921(Laurie) = 1.11066 r( 5, 2) = 1.07173(rigid) + 0.03921(Laurie) = 1.11095 Isot.species 16: A = 49137.71472 B = 4814.00626 C = 4378.31338 I.a = 10.28495 I.b = 104.98096 I.c = 115.42778 incr. from c.a = -0.08139 c.b = -0.08048 c.c = 0.00000 r( 3, 1) = 1.07485(rigid) + 0.03921(Laurie) = 1.11406 r( 4, 1) = 1.07145(rigid) + 0.03921(Laurie) = 1.11066 r( 5, 2) = 1.07173(rigid) + 0.03921(Laurie) = 1.11095 Isot.species 17: A = 48604.15932 B = 4925.45411 C = 4465.86700 I.a = 10.39786 I.b = 102.60557 I.c = 113.16481 incr. from c.a = -0.08183 c.b = -0.07956 c.c = 0.00000 r( 3, 1) = 1.07485(rigid) + 0.03921(Laurie) = 1.11406 r( 4, 1) = 1.07145(rigid) + 0.03921(Laurie) = 1.11066 r( 5, 2) = 1.07173(rigid) + 0.03921(Laurie) = 1.11095 Isot.species 18: A = 48457.39464 B = 4796.42696 C = 4358.30645 I.a = 10.42935 I.b = 105.36573 I.c = 115.95766 incr. from c.a = -0.08196 c.b = -0.08062 c.c = 0.00000 r( 3, 1) = 1.07485(rigid) + 0.03921(Laurie) = 1.11406 r( 4, 1) = 1.07145(rigid) + 0.03921(Laurie) = 1.11066 r( 5, 2) = 1.07173(rigid) + 0.03921(Laurie) = 1.11095 Isot.species 19: A = 48990.71881 B = 4689.29946 C = 4273.75769 I.a = 10.31581 I.b = 107.77282 I.c = 118.25168 incr. from c.a = -0.08151 c.b = -0.08154 c.c = 0.00000 r( 3, 1) = 1.07485(rigid) + 0.03921(Laurie) = 1.11406 r( 4, 1) = 1.07145(rigid) + 0.03921(Laurie) = 1.11066 r( 5, 2) = 1.07173(rigid) + 0.03921(Laurie) = 1.11095 Isot.species 20: A = 49599.96340 B = 4800.36760 C = 4370.65909 I.a = 10.18910 I.b = 105.27923 I.c = 115.62993 incr. from c.a = -0.08101 c.b = -0.08059 c.c = 0.00000 r( 3, 1) = 1.07485(rigid) + 0.03921(Laurie) = 1.11406 r( 4, 1) = 1.07145(rigid) + 0.03921(Laurie) = 1.11066 r( 5, 2) = 1.07173(rigid) + 0.03921(Laurie) = 1.11095 I.obs, I.obs-calc and derivatives: 10.13785 -0.00245 ... 7.914 0.946 1.457 2.898 -0.010 3.169 0.011 0.001 0.010 -0.189 0.110 3.197 0.000 6.091 101.66212 0.00227 ... 36.800 64.339 48.872 -0.567 5.216 0.294 0.057 0.035 -0.033 0.743 -0.264 0.000 10.087 4.972 111.96118 0.00102 ... 44.760 65.314 50.354 2.342 5.208 3.476 0.068 0.035 -0.023 0.553 -0.154 0.000 0.000 11.089 10.27293 -0.00244 ... 7.987 0.994 1.532 2.869 0.007 3.197 0.010 0.000 0.010 -0.194 0.113 3.218 0.000 6.106 104.46939 0.00089 ... 38.924 65.749 49.594 -0.540 5.145 0.269 0.056 0.035 -0.032 0.776 -0.275 0.000 10.224 4.901 114.90477 -0.00074 ... 46.957 66.773 51.151 2.340 5.153 3.479 0.066 0.035 -0.022 0.582 -0.162 0.000 0.000 11.033 12.57902 0.00082 ... 9.091 1.027 1.410 2.992 -0.053 6.104 0.012 0.003 0.022 -0.204 0.113 3.560 0.002 7.337 102.90969 0.00062 ... 36.120 66.169 49.230 -0.599 5.234 0.650 0.056 0.033 -0.067 0.717 -0.251 0.001 10.145 5.127 115.65947 0.00252 ... 45.258 67.226 50.664 2.404 5.182 6.777 0.068 0.036 -0.046 0.513 -0.138 0.000 0.000 12.491 12.74956 0.00013 ... 9.172 1.098 1.476 2.959 -0.037 6.172 0.012 0.002 0.021 -0.209 0.115 3.583 0.001 7.369 105.15591 -0.00142 ... 37.968 66.836 50.273 -0.566 5.140 0.587 0.054 0.033 -0.063 0.748 -0.264 0.000 10.258 5.020 118.07665 -0.00124 ... 47.188 67.964 51.774 2.403 5.105 6.782 0.066 0.036 -0.042 0.538 -0.149 0.000 0.000 12.417 10.17774 -0.00098 ... 8.003 0.917 1.460 2.900 -0.014 3.167 0.011 0.001 0.011 -0.190 0.112 3.203 0.000 6.086 104.85763 0.00169 ... 37.344 66.153 51.458 -0.589 5.287 0.314 0.058 0.035 -0.035 0.759 -0.274 0.000 10.244 5.040 115.19802 0.00196 ... 45.393 67.099 52.944 2.322 5.274 3.494 0.069 0.036 -0.024 0.569 -0.162 0.000 0.000 11.152 10.39027 0.00034 ... 8.240 1.001 1.456 2.925 -0.022 3.142 0.011 0.001 0.011 -0.197 0.112 3.236 0.000 6.078 102.11781 -0.00286 ... 36.379 65.056 49.284 -0.571 5.199 0.298 0.056 0.034 -0.033 0.740 -0.262 0.000 10.109 4.953 112.67243 0.00065 ... 44.666 66.086 50.765 2.365 5.178 3.453 0.067 0.036 -0.023 0.543 -0.151 0.000 0.000 11.057 12.57270 0.00041 ... 9.090 1.035 1.389 2.991 -0.053 6.107 0.012 0.003 0.022 -0.203 0.112 3.559 0.002 7.339 102.42054 0.00005 ... 35.828 65.490 49.590 -0.595 5.210 0.644 0.055 0.033 -0.067 0.713 -0.252 0.001 10.120 5.103 115.16280 0.00054 ... 44.964 66.554 51.003 2.406 5.158 6.773 0.067 0.036 -0.045 0.509 -0.140 0.000 0.000 12.471 12.78565 0.00107 ... 9.395 1.077 1.385 3.015 -0.064 6.058 0.013 0.004 0.022 -0.210 0.113 3.589 0.004 7.316 102.86436 -0.00485 ... 35.426 66.183 49.986 -0.597 5.192 0.650 0.054 0.033 -0.066 0.710 -0.250 0.001 10.141 5.086 115.82455 0.00037 ... 44.868 67.289 51.395 2.428 5.130 6.730 0.067 0.036 -0.044 0.500 -0.137 0.000 0.000 12.430 10.14825 -0.00121 ... 7.917 0.934 1.484 2.900 -0.010 3.167 0.011 0.001 0.010 -0.190 0.112 3.198 0.000 6.090 102.13051 0.00286 ... 37.099 64.986 48.512 -0.570 5.240 0.297 0.057 0.035 -0.034 0.748 -0.263 0.000 10.110 4.993 112.44001 0.00268 ... 45.062 65.949 50.020 2.341 5.232 3.476 0.068 0.036 -0.024 0.558 -0.151 0.000 0.000 11.110 103.86511 -0.00482 ... 39.423 65.184 49.176 -1.003 5.120 0.235 0.113 0.037 -0.031 0.817 -0.291 0.002 10.186 4.664 116.19185 -0.00174 ... 47.764 66.287 50.904 4.550 5.174 3.520 0.132 0.034 -0.022 0.616 -0.173 0.000 0.000 12.009 108.95098 0.00462 ... 39.792 66.847 50.229 -0.546 10.190 0.276 0.055 0.067 -0.032 0.771 -0.272 0.000 10.442 7.046 119.24355 -0.00631 ... 47.747 67.830 51.720 2.361 10.172 3.459 0.066 0.069 -0.021 0.580 -0.162 0.000 0.000 13.157 14.73717 0.00183 ... 9.495 1.189 1.644 5.721 0.004 6.321 0.020 0.000 0.020 -0.217 0.120 3.852 0.001 8.649 104.52142 -0.00076 ... 38.459 66.269 49.862 -1.062 5.119 0.520 0.110 0.035 -0.062 0.788 -0.279 0.000 10.226 4.758 119.43736 0.00217 ... 48.000 67.487 51.531 4.678 5.125 6.862 0.131 0.035 -0.042 0.571 -0.159 0.000 0.000 13.437 12.57990 -0.00010 ... 9.066 1.070 1.425 2.982 -0.101 6.125 0.012 0.006 0.022 -0.207 0.113 3.560 0.002 7.322 109.62059 0.00260 ... 38.870 67.903 50.883 -0.569 10.175 0.596 0.053 0.065 -0.062 0.744 -0.261 0.001 10.471 7.160 122.36432 -0.00590 ... 47.983 69.001 52.332 2.423 10.077 6.743 0.065 0.070 -0.041 0.536 -0.148 0.000 0.000 14.511 14.73535 0.00015 ... 9.495 1.189 1.645 5.721 0.003 6.321 0.020 0.000 0.020 -0.217 0.120 3.852 0.001 8.644 111.59274 0.00697 ... 41.369 68.655 51.157 -1.026 10.008 0.489 0.107 0.068 -0.058 0.814 -0.286 0.000 10.566 6.796 126.49901 -0.00229 ... 50.910 69.873 52.827 4.713 10.015 6.831 0.127 0.068 -0.039 0.597 -0.166 0.000 0.000 15.472 10.53686 0.00029 ... 8.322 1.054 1.534 2.896 -0.006 3.171 0.011 0.000 0.010 -0.202 0.114 3.259 0.000 6.093 104.87868 -0.00511 ... 38.505 66.420 49.981 -0.543 5.129 0.273 0.055 0.035 -0.032 0.774 -0.274 0.000 10.245 4.884 115.58185 -0.00133 ... 46.874 67.504 51.540 2.363 5.124 3.456 0.066 0.035 -0.021 0.571 -0.159 0.000 0.000 11.003 10.28376 -0.00119 ... 7.990 0.982 1.560 2.871 0.007 3.195 0.010 0.000 0.010 -0.195 0.114 3.220 0.001 6.105 104.98207 0.00111 ... 39.255 66.437 49.225 -0.543 5.168 0.272 0.057 0.035 -0.032 0.782 -0.274 0.000 10.249 4.923 115.42852 0.00074 ... 47.291 67.448 50.809 2.339 5.177 3.480 0.067 0.035 -0.022 0.587 -0.159 0.000 0.000 11.054 10.39929 0.00144 ... 8.243 0.990 1.480 2.927 -0.022 3.140 0.011 0.001 0.011 -0.197 0.113 3.237 0.000 6.077 102.60288 -0.00269 ... 36.676 65.729 48.925 -0.574 5.222 0.301 0.057 0.035 -0.034 0.745 -0.261 0.000 10.133 4.975 113.16701 0.00219 ... 44.965 66.748 50.430 2.364 5.201 3.454 0.068 0.036 -0.023 0.547 -0.148 0.000 0.000 11.078 10.43110 0.00175 ... 8.333 0.971 1.457 2.927 -0.027 3.140 0.012 0.002 0.011 -0.197 0.113 3.242 0.001 6.073 105.36191 -0.00381 ... 36.909 66.918 51.911 -0.593 5.268 0.319 0.057 0.034 -0.035 0.756 -0.272 0.000 10.268 5.021 115.95922 0.00156 ... 45.290 67.919 53.394 2.345 5.243 3.471 0.069 0.036 -0.024 0.559 -0.158 0.000 0.000 11.119 10.31488 -0.00093 ... 8.080 0.965 1.535 2.871 0.002 3.196 0.011 0.000 0.010 -0.195 0.115 3.225 0.000 6.101 107.77279 -0.00002 ... 39.512 67.625 52.239 -0.561 5.215 0.288 0.057 0.035 -0.033 0.794 -0.286 0.000 10.385 4.969 118.25157 -0.00011 ... 47.639 68.619 53.800 2.320 5.219 3.497 0.068 0.035 -0.023 0.599 -0.171 0.000 0.000 11.096 10.18946 0.00036 ... 8.008 0.905 1.487 2.902 -0.014 3.165 0.011 0.001 0.011 -0.190 0.114 3.205 0.000 6.085 105.28150 0.00227 ... 37.624 66.757 51.098 -0.592 5.308 0.317 0.058 0.035 -0.035 0.764 -0.273 0.000 10.264 5.060 115.63363 0.00370 ... 45.679 67.690 52.611 2.321 5.296 3.495 0.069 0.036 -0.025 0.573 -0.159 0.000 0.000 11.171 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 8: Chi-squared = 0.0003656276 ALAMDA = 0.10E-10 Constants (value,error,change): R( 2, 1) = 1.33726 +- 0.00106 0.000001 R( 6, 2) = 1.43223 +- 0.00123 0.000002 R( 7, 6) = 1.15713 +- 0.00152 -0.000003 R( 3, 1) = 1.07485 +- 0.00289 -0.000008 R( 4, 1) = 1.07145 +- 0.00474 0.000019 R( 5, 2) = 1.07173 +- 0.00300 -0.000002 A( 3, 1, 2) = 120.30101 +- 0.06382 0.000087 A( 4, 1, 2) = 119.70103 +- 0.62417 -0.003387 A( 5, 2, 1) = 121.63654 +- 0.09657 0.000125 A( 6, 2, 1) = 122.11986 +- 0.15819 -0.000276 A( 7, 6, 2) = 178.40418 +- 0.41337 -0.000820 c_a = -0.02528 +- 0.00515 0.000004 c_b = -0.00785 +- 0.00171 -0.000001 Laurie d_H( 3, 1) = 0.03900 +- 0.00730 0.000009 ------------------------------------------------------------------------------ ITERATION 9 ------------------------------------------------------------------------------ Isot.species 1: A = 49838.64155 B = 4971.27478 C = 4513.91846 I.a = 10.14030 I.b = 101.65984 I.c = 111.96015 incr. from c.a = -0.08082 c.b = -0.07919 c.c = 0.00000 r( 3, 1) = 1.07485(rigid) + 0.03922(Laurie) = 1.11407 r( 4, 1) = 1.07144(rigid) + 0.03922(Laurie) = 1.11067 r( 5, 2) = 1.07173(rigid) + 0.03922(Laurie) = 1.11096 Isot.species 2: A = 49183.54510 B = 4837.62072 C = 4398.21398 I.a = 10.27537 I.b = 104.46851 I.c = 114.90551 incr. from c.a = -0.08136 c.b = -0.08028 c.c = 0.00000 r( 3, 1) = 1.07485(rigid) + 0.03921(Laurie) = 1.11407 r( 4, 1) = 1.07144(rigid) + 0.03921(Laurie) = 1.11066 r( 5, 2) = 1.07173(rigid) + 0.03921(Laurie) = 1.11095 Isot.species 3: A = 40178.96059 B = 4910.92764 C = 4369.63821 I.a = 12.57820 I.b = 102.90907 I.c = 115.65695 incr. from c.a = -0.09001 c.b = -0.07967 c.c = 0.00000 r( 3, 1) = 1.07485(rigid) + 0.03921(Laurie) = 1.11406 r( 4, 1) = 1.07144(rigid) + 0.03921(Laurie) = 1.11065 r( 5, 2) = 1.07173(rigid) + 0.02800(Laurie) = 1.09973 Isot.species 4: A = 39639.35950 B = 4805.93219 C = 4280.04794 I.a = 12.74942 I.b = 105.15733 I.c = 118.07789 incr. from c.a = -0.09059 c.b = -0.08054 c.c = 0.00000 r( 3, 1) = 1.07485(rigid) + 0.03921(Laurie) = 1.11406 r( 4, 1) = 1.07144(rigid) + 0.03921(Laurie) = 1.11065 r( 5, 2) = 1.07173(rigid) + 0.02800(Laurie) = 1.09973 Isot.species 5: A = 49650.57159 B = 4819.74577 C = 4387.12065 I.a = 10.17871 I.b = 104.85595 I.c = 115.19606 incr. from c.a = -0.08097 c.b = -0.08043 c.c = 0.00000 r( 3, 1) = 1.07485(rigid) + 0.03921(Laurie) = 1.11407 r( 4, 1) = 1.07144(rigid) + 0.03921(Laurie) = 1.11066 r( 5, 2) = 1.07173(rigid) + 0.03921(Laurie) = 1.11095 Isot.species 6: A = 48641.21907 B = 4948.84115 C = 4485.40879 I.a = 10.38993 I.b = 102.12068 I.c = 112.67178 incr. from c.a = -0.08180 c.b = -0.07937 c.c = 0.00000 r( 3, 1) = 1.07485(rigid) + 0.03921(Laurie) = 1.11407 r( 4, 1) = 1.07144(rigid) + 0.03921(Laurie) = 1.11066 r( 5, 2) = 1.07173(rigid) + 0.03921(Laurie) = 1.11095 Isot.species 7: A = 40197.84427 B = 4934.35419 C = 4388.40849 I.a = 12.57229 I.b = 102.42050 I.c = 115.16225 incr. from c.a = -0.08999 c.b = -0.07948 c.c = 0.00000 r( 3, 1) = 1.07485(rigid) + 0.03921(Laurie) = 1.11407 r( 4, 1) = 1.07144(rigid) + 0.03921(Laurie) = 1.11066 r( 5, 2) = 1.07173(rigid) + 0.02801(Laurie) = 1.09974 Isot.species 8: A = 39530.38422 B = 4912.83082 C = 4363.32894 I.a = 12.78457 I.b = 102.86921 I.c = 115.82418 incr. from c.a = -0.09076 c.b = -0.07964 c.c = 0.00000 r( 3, 1) = 1.07485(rigid) + 0.03921(Laurie) = 1.11406 r( 4, 1) = 1.07144(rigid) + 0.03921(Laurie) = 1.11065 r( 5, 2) = 1.07173(rigid) + 0.02800(Laurie) = 1.09973 Isot.species 9: A = 49793.65910 B = 4948.50354 C = 4494.76151 I.a = 10.14947 I.b = 102.12764 I.c = 112.43734 incr. from c.a = -0.08085 c.b = -0.07937 c.c = 0.00000 r( 3, 1) = 1.07485(rigid) + 0.03921(Laurie) = 1.11407 r( 4, 1) = 1.07144(rigid) + 0.03921(Laurie) = 1.11066 r( 5, 2) = 1.07173(rigid) + 0.03921(Laurie) = 1.11095 Isot.species 10: A = 41577.54985 B = 4865.49847 C = 4349.45686 I.a = 12.15509 I.b = 103.86994 I.c = 116.19359 incr. from c.a = -0.08854 c.b = -0.08002 c.c = 0.00000 r( 3, 1) = 1.07485(rigid) + 0.02801(Laurie) = 1.10286 r( 4, 1) = 1.07144(rigid) + 0.03921(Laurie) = 1.11066 r( 5, 2) = 1.07173(rigid) + 0.03921(Laurie) = 1.11095 Isot.species 11: A = 49836.70404 B = 4638.78759 C = 4237.98432 I.a = 10.14070 I.b = 108.94636 I.c = 119.24985 incr. from c.a = -0.08082 c.b = -0.08198 c.c = 0.00000 r( 3, 1) = 1.07485(rigid) + 0.03921(Laurie) = 1.11407 r( 4, 1) = 1.07144(rigid) + 0.02801(Laurie) = 1.09945 r( 5, 2) = 1.07173(rigid) + 0.03921(Laurie) = 1.11095 Isot.species 12: A = 34297.06179 B = 4835.13636 C = 4231.40793 I.a = 14.73534 I.b = 104.52218 I.c = 119.43519 incr. from c.a = -0.09737 c.b = -0.08029 c.c = 0.00000 r( 3, 1) = 1.07485(rigid) + 0.02800(Laurie) = 1.10285 r( 4, 1) = 1.07144(rigid) + 0.03921(Laurie) = 1.11065 r( 5, 2) = 1.07173(rigid) + 0.02800(Laurie) = 1.09973 Isot.species 13: A = 40173.20181 B = 4610.36571 C = 4129.91828 I.a = 12.58000 I.b = 109.61799 I.c = 122.37022 incr. from c.a = -0.09001 c.b = -0.08222 c.c = 0.00000 r( 3, 1) = 1.07485(rigid) + 0.03921(Laurie) = 1.11406 r( 4, 1) = 1.07144(rigid) + 0.02800(Laurie) = 1.09944 r( 5, 2) = 1.07173(rigid) + 0.02800(Laurie) = 1.09973 Isot.species 14: A = 34297.39146 B = 4529.06311 C = 3995.04974 I.a = 14.73520 I.b = 111.58577 I.c = 126.50131 incr. from c.a = -0.09737 c.b = -0.08296 c.c = 0.00000 r( 3, 1) = 1.07485(rigid) + 0.02799(Laurie) = 1.10284 r( 4, 1) = 1.07144(rigid) + 0.02799(Laurie) = 1.09943 r( 5, 2) = 1.07173(rigid) + 0.02799(Laurie) = 1.09972 Isot.species 15: A = 47964.29089 B = 4818.46604 C = 4372.42707 I.a = 10.53657 I.b = 104.88380 I.c = 115.58318 incr. from c.a = -0.08238 c.b = -0.08044 c.c = 0.00000 r( 3, 1) = 1.07485(rigid) + 0.03921(Laurie) = 1.11406 r( 4, 1) = 1.07144(rigid) + 0.03921(Laurie) = 1.11065 r( 5, 2) = 1.07173(rigid) + 0.03921(Laurie) = 1.11094 Isot.species 16: A = 49137.71903 B = 4814.00622 C = 4378.31340 I.a = 10.28495 I.b = 104.98096 I.c = 115.42778 incr. from c.a = -0.08140 c.b = -0.08047 c.c = 0.00000 r( 3, 1) = 1.07485(rigid) + 0.03921(Laurie) = 1.11406 r( 4, 1) = 1.07144(rigid) + 0.03921(Laurie) = 1.11065 r( 5, 2) = 1.07173(rigid) + 0.03921(Laurie) = 1.11094 Isot.species 17: A = 48604.15485 B = 4925.45411 C = 4465.86698 I.a = 10.39786 I.b = 102.60557 I.c = 113.16481 incr. from c.a = -0.08183 c.b = -0.07956 c.c = 0.00000 r( 3, 1) = 1.07485(rigid) + 0.03921(Laurie) = 1.11406 r( 4, 1) = 1.07144(rigid) + 0.03921(Laurie) = 1.11065 r( 5, 2) = 1.07173(rigid) + 0.03921(Laurie) = 1.11094 Isot.species 18: A = 48457.38806 B = 4796.42697 C = 4358.30642 I.a = 10.42935 I.b = 105.36573 I.c = 115.95766 incr. from c.a = -0.08197 c.b = -0.08062 c.c = 0.00000 r( 3, 1) = 1.07485(rigid) + 0.03921(Laurie) = 1.11406 r( 4, 1) = 1.07144(rigid) + 0.03921(Laurie) = 1.11065 r( 5, 2) = 1.07173(rigid) + 0.03921(Laurie) = 1.11094 Isot.species 19: A = 48990.72115 B = 4689.29943 C = 4273.75770 I.a = 10.31581 I.b = 107.77282 I.c = 118.25168 incr. from c.a = -0.08151 c.b = -0.08154 c.c = 0.00000 r( 3, 1) = 1.07485(rigid) + 0.03921(Laurie) = 1.11406 r( 4, 1) = 1.07144(rigid) + 0.03921(Laurie) = 1.11065 r( 5, 2) = 1.07173(rigid) + 0.03921(Laurie) = 1.11094 Isot.species 20: A = 49599.95711 B = 4800.36761 C = 4370.65906 I.a = 10.18910 I.b = 105.27923 I.c = 115.62993 incr. from c.a = -0.08101 c.b = -0.08059 c.c = 0.00000 r( 3, 1) = 1.07485(rigid) + 0.03921(Laurie) = 1.11406 r( 4, 1) = 1.07144(rigid) + 0.03921(Laurie) = 1.11065 r( 5, 2) = 1.07173(rigid) + 0.03921(Laurie) = 1.11094 I.obs, I.obs-calc and derivatives: 10.13785 -0.00245 ... 7.914 0.946 1.457 2.898 -0.010 3.169 0.011 0.001 0.010 -0.189 0.110 3.197 0.000 6.091 101.66212 0.00227 ... 36.800 64.339 48.872 -0.567 5.216 0.294 0.057 0.035 -0.033 0.743 -0.264 0.000 10.087 4.972 111.96118 0.00102 ... 44.760 65.314 50.354 2.342 5.208 3.476 0.068 0.035 -0.023 0.553 -0.154 0.000 0.000 11.089 10.27293 -0.00243 ... 7.987 0.994 1.532 2.869 0.006 3.197 0.010 0.000 0.010 -0.194 0.113 3.218 0.000 6.106 104.46939 0.00089 ... 38.924 65.749 49.594 -0.540 5.145 0.269 0.056 0.035 -0.032 0.776 -0.275 0.000 10.224 4.901 114.90477 -0.00074 ... 46.957 66.773 51.151 2.340 5.153 3.479 0.066 0.035 -0.022 0.582 -0.162 0.000 0.000 11.033 12.57902 0.00082 ... 9.091 1.027 1.410 2.992 -0.053 6.104 0.012 0.003 0.022 -0.204 0.113 3.560 0.002 7.337 102.90969 0.00062 ... 36.120 66.169 49.230 -0.599 5.234 0.650 0.056 0.033 -0.067 0.717 -0.251 0.001 10.145 5.127 115.65947 0.00252 ... 45.258 67.226 50.664 2.404 5.182 6.777 0.068 0.036 -0.046 0.513 -0.138 0.000 0.000 12.491 12.74956 0.00014 ... 9.172 1.098 1.476 2.959 -0.037 6.172 0.012 0.002 0.021 -0.209 0.115 3.583 0.001 7.369 105.15591 -0.00142 ... 37.969 66.836 50.273 -0.566 5.140 0.587 0.054 0.033 -0.063 0.748 -0.264 0.000 10.258 5.020 118.07665 -0.00124 ... 47.188 67.964 51.774 2.403 5.105 6.782 0.066 0.036 -0.042 0.538 -0.149 0.000 0.000 12.417 10.17774 -0.00098 ... 8.003 0.917 1.460 2.900 -0.014 3.167 0.011 0.001 0.011 -0.190 0.112 3.203 0.000 6.086 104.85763 0.00169 ... 37.344 66.153 51.458 -0.589 5.287 0.314 0.058 0.035 -0.035 0.759 -0.274 0.000 10.244 5.040 115.19802 0.00196 ... 45.393 67.099 52.943 2.322 5.274 3.494 0.069 0.036 -0.024 0.569 -0.162 0.000 0.000 11.152 10.39027 0.00034 ... 8.240 1.001 1.456 2.925 -0.022 3.142 0.011 0.001 0.011 -0.197 0.112 3.236 0.000 6.078 102.11781 -0.00286 ... 36.379 65.056 49.284 -0.571 5.199 0.298 0.056 0.034 -0.033 0.740 -0.262 0.000 10.109 4.953 112.67243 0.00065 ... 44.666 66.086 50.765 2.365 5.178 3.453 0.067 0.036 -0.023 0.543 -0.151 0.000 0.000 11.057 12.57270 0.00041 ... 9.090 1.035 1.389 2.991 -0.053 6.107 0.012 0.003 0.022 -0.203 0.112 3.559 0.002 7.339 102.42054 0.00005 ... 35.828 65.490 49.590 -0.595 5.210 0.644 0.055 0.033 -0.067 0.713 -0.252 0.001 10.120 5.103 115.16280 0.00054 ... 44.964 66.554 51.003 2.406 5.158 6.773 0.067 0.036 -0.045 0.509 -0.140 0.000 0.000 12.471 12.78565 0.00108 ... 9.395 1.077 1.385 3.015 -0.064 6.058 0.013 0.004 0.022 -0.210 0.113 3.589 0.004 7.316 102.86436 -0.00485 ... 35.426 66.183 49.986 -0.597 5.192 0.650 0.054 0.033 -0.066 0.710 -0.250 0.001 10.141 5.086 115.82455 0.00037 ... 44.868 67.289 51.395 2.428 5.130 6.730 0.067 0.036 -0.044 0.500 -0.137 0.000 0.000 12.430 10.14825 -0.00121 ... 7.917 0.934 1.484 2.900 -0.010 3.167 0.011 0.001 0.010 -0.190 0.112 3.198 0.000 6.090 102.13051 0.00286 ... 37.099 64.986 48.512 -0.570 5.240 0.297 0.057 0.035 -0.034 0.748 -0.263 0.000 10.110 4.994 112.44001 0.00268 ... 45.062 65.949 50.020 2.341 5.232 3.476 0.068 0.036 -0.024 0.558 -0.151 0.000 0.000 11.110 103.86511 -0.00482 ... 39.423 65.184 49.175 -1.003 5.120 0.235 0.113 0.037 -0.031 0.817 -0.291 0.002 10.186 4.664 116.19185 -0.00174 ... 47.764 66.287 50.904 4.550 5.174 3.520 0.132 0.034 -0.022 0.616 -0.173 0.000 0.000 12.009 108.95098 0.00462 ... 39.792 66.847 50.229 -0.546 10.190 0.276 0.055 0.067 -0.032 0.771 -0.272 0.000 10.442 7.046 119.24355 -0.00631 ... 47.747 67.830 51.720 2.361 10.172 3.459 0.066 0.069 -0.021 0.580 -0.162 0.000 0.000 13.157 14.73717 0.00183 ... 9.495 1.189 1.645 5.721 0.004 6.321 0.020 0.000 0.020 -0.217 0.120 3.852 0.001 8.649 104.52142 -0.00076 ... 38.459 66.269 49.862 -1.062 5.119 0.520 0.110 0.035 -0.062 0.788 -0.279 0.000 10.226 4.758 119.43736 0.00217 ... 48.000 67.487 51.531 4.678 5.125 6.862 0.131 0.035 -0.042 0.571 -0.159 0.000 0.000 13.437 12.57990 -0.00010 ... 9.066 1.070 1.425 2.982 -0.102 6.125 0.012 0.006 0.022 -0.207 0.113 3.560 0.002 7.322 109.62059 0.00260 ... 38.870 67.903 50.883 -0.569 10.175 0.596 0.053 0.064 -0.062 0.744 -0.261 0.001 10.471 7.160 122.36432 -0.00590 ... 47.983 69.001 52.332 2.423 10.077 6.743 0.065 0.070 -0.041 0.536 -0.148 0.000 0.000 14.511 14.73535 0.00015 ... 9.495 1.189 1.645 5.721 0.003 6.321 0.020 0.000 0.020 -0.217 0.120 3.852 0.001 8.644 111.59274 0.00697 ... 41.369 68.655 51.157 -1.026 10.008 0.489 0.107 0.068 -0.058 0.814 -0.286 0.000 10.566 6.797 126.49901 -0.00229 ... 50.910 69.873 52.827 4.713 10.015 6.831 0.127 0.068 -0.039 0.597 -0.166 0.000 0.000 15.472 10.53686 0.00029 ... 8.322 1.054 1.534 2.896 -0.006 3.171 0.011 0.000 0.010 -0.202 0.114 3.259 0.000 6.093 104.87868 -0.00511 ... 38.505 66.420 49.981 -0.543 5.129 0.273 0.055 0.035 -0.032 0.774 -0.274 0.000 10.245 4.884 115.58185 -0.00133 ... 46.874 67.504 51.540 2.363 5.125 3.456 0.066 0.035 -0.021 0.571 -0.159 0.000 0.000 11.003 10.28376 -0.00119 ... 7.990 0.982 1.560 2.871 0.007 3.195 0.010 0.000 0.010 -0.195 0.114 3.220 0.001 6.105 104.98207 0.00111 ... 39.255 66.437 49.225 -0.543 5.168 0.272 0.057 0.035 -0.032 0.782 -0.274 0.000 10.249 4.924 115.42852 0.00074 ... 47.291 67.448 50.809 2.339 5.177 3.480 0.067 0.035 -0.022 0.587 -0.159 0.000 0.000 11.054 10.39929 0.00144 ... 8.243 0.990 1.480 2.927 -0.022 3.140 0.011 0.001 0.011 -0.197 0.113 3.237 0.000 6.077 102.60288 -0.00269 ... 36.676 65.729 48.925 -0.574 5.222 0.301 0.057 0.035 -0.034 0.745 -0.261 0.000 10.133 4.975 113.16701 0.00219 ... 44.965 66.748 50.430 2.364 5.201 3.454 0.068 0.036 -0.023 0.547 -0.148 0.000 0.000 11.078 10.43110 0.00175 ... 8.333 0.971 1.457 2.927 -0.027 3.140 0.012 0.002 0.011 -0.197 0.113 3.242 0.001 6.073 105.36191 -0.00381 ... 36.909 66.918 51.911 -0.593 5.268 0.319 0.057 0.034 -0.035 0.756 -0.272 0.000 10.268 5.021 115.95922 0.00156 ... 45.290 67.919 53.394 2.345 5.243 3.471 0.069 0.036 -0.024 0.559 -0.158 0.000 0.000 11.119 10.31488 -0.00093 ... 8.080 0.965 1.535 2.871 0.002 3.196 0.011 0.000 0.010 -0.195 0.115 3.225 0.000 6.101 107.77279 -0.00002 ... 39.512 67.625 52.239 -0.561 5.215 0.288 0.057 0.035 -0.033 0.794 -0.286 0.000 10.385 4.969 118.25157 -0.00011 ... 47.639 68.619 53.800 2.320 5.219 3.497 0.068 0.035 -0.023 0.599 -0.171 0.000 0.000 11.096 10.18946 0.00036 ... 8.008 0.905 1.487 2.902 -0.014 3.165 0.011 0.001 0.011 -0.190 0.114 3.205 0.000 6.085 105.28150 0.00227 ... 37.624 66.757 51.098 -0.592 5.308 0.317 0.058 0.035 -0.035 0.764 -0.273 0.000 10.264 5.060 115.63363 0.00370 ... 45.679 67.690 52.611 2.321 5.296 3.495 0.069 0.036 -0.025 0.573 -0.159 0.000 0.000 11.171 ______________________________________________________________________________ after: 9 iterations, ALAMDA= 0.10E-11 FINAL RESULTS OF LEAST SQUARES FIT: R( 2, 1) = 1.337258 +- 0.001063 r(C=C) R( 6, 2) = 1.432231 +- 0.001225 r(C-C) R( 7, 6) = 1.157127 +- 0.001518 r(CN) R( 3, 1) = 1.074852 +- 0.002894 r(C-Hc) R( 4, 1) = 1.071444 +- 0.004741 r(C-Ht) R( 5, 2) = 1.071735 +- 0.002996 r(C-Hu) A( 3, 1, 2) = 120.300973 +- 0.063821 A(C=C-Hc) A( 4, 1, 2) = 119.702480 +- 0.624297 A(C=C-Ht) A( 5, 2, 1) = 121.636489 +- 0.096577 A(C=C-Hu) A( 6, 2, 1) = 122.119981 +- 0.158197 A(C=C-C) A( 7, 6, 2) = 178.404526 +- 0.413396 A(C-CN) c_a = -0.025278 +- 0.005154 c_b = -0.007851 +- 0.001711 c_c = [ 0.000000 ] FIXED Laurie d_H( 3, 1) = 0.038999 +- 0.007302 and at atom 4 5 Chi-squared = 0.0003656275 Deviation of fit = 0.002883 Ni Axis Iobs Icalc Io-c Bobs Bcalc Bo-c 1 a 10.13785 10.14030 -0.00245 49850.6965 49838.6416 12.0549 1 b 101.66212 101.65984 0.00227 4971.1636 4971.2748 -0.1111 1 c 111.96118 111.96015 0.00102 4513.8772 4513.9185 -0.0412 2 a 10.27293 10.27537 -0.00243 49195.2020 49183.5451 11.6569 2 b 104.46939 104.46851 0.00089 4837.5797 4837.6207 -0.0410 2 c 114.90477 114.90551 -0.00074 4398.2424 4398.2140 0.0284 3 a 12.57902 12.57820 0.00082 40176.3270 40178.9606 -2.6336 3 b 102.90969 102.90907 0.00062 4910.8980 4910.9276 -0.0296 3 c 115.65947 115.65695 0.00252 4369.5430 4369.6382 -0.0952 4 a 12.74956 12.74942 0.00014 39638.9340 39639.3595 -0.4255 4 b 105.15591 105.15733 -0.00142 4805.9973 4805.9322 0.0651 4 c 118.07665 118.07789 -0.00124 4280.0928 4280.0479 0.0449 5 a 10.17774 10.17871 -0.00098 49655.3431 49650.5716 4.7715 5 b 104.85763 104.85595 0.00169 4819.6682 4819.7458 -0.0776 5 c 115.19802 115.19606 0.00196 4387.0461 4387.1207 -0.0745 6 a 10.39027 10.38993 0.00034 48639.6433 48641.2191 -1.5758 6 b 102.11781 102.12068 -0.00286 4948.9799 4948.8411 0.1388 6 c 112.67243 112.67178 0.00065 4485.3830 4485.4088 -0.0258 7 a 12.57270 12.57229 0.00041 40196.5430 40197.8443 -1.3013 7 b 102.42054 102.42050 0.00005 4934.3520 4934.3542 -0.0022 7 c 115.16280 115.16225 0.00054 4388.3878 4388.4085 -0.0207 8 a 12.78565 12.78457 0.00108 39527.0600 39530.3842 -3.3242 8 b 102.86436 102.86921 -0.00485 4913.0625 4912.8308 0.2317 8 c 115.82455 115.82418 0.00037 4363.3150 4363.3289 -0.0139 9 a 10.14825 10.14947 -0.00121 49799.6058 49793.6591 5.9467 9 b 102.13051 102.12764 0.00286 4948.3649 4948.5035 -0.1386 9 c 112.44001 112.43734 0.00268 4494.6545 4494.7615 -0.1070 10 b 103.86511 103.86994 -0.00482 4865.7243 4865.4985 0.2258 10 c 116.19185 116.19359 -0.00174 4349.5221 4349.4569 0.0652 11 b 108.95098 108.94636 0.00462 4638.5909 4638.7876 -0.1967 11 c 119.24355 119.24985 -0.00631 4238.2085 4237.9843 0.2242 12 a 14.73717 14.73534 0.00183 34292.8100 34297.0618 -4.2518 12 b 104.52142 104.52218 -0.00076 4835.1717 4835.1364 0.0353 12 c 119.43736 119.43519 0.00217 4231.3312 4231.4079 -0.0767 13 a 12.57990 12.58000 -0.00010 40173.5300 40173.2018 0.3282 13 b 109.62059 109.61799 0.00260 4610.2562 4610.3657 -0.1095 13 c 122.36432 122.37022 -0.00590 4130.1175 4129.9183 0.1992 14 a 14.73535 14.73520 0.00015 34297.0390 34297.3915 -0.3525 14 b 111.59274 111.58577 0.00697 4528.7803 4529.0631 -0.2828 14 c 126.49901 126.50131 -0.00229 3995.1221 3995.0497 0.0724 15 a 10.53686 10.53657 0.00029 47962.9830 47964.2909 -1.3079 15 b 104.87868 104.88380 -0.00511 4818.7010 4818.4660 0.2350 15 c 115.58185 115.58318 -0.00133 4372.4772 4372.4271 0.0501 16 a 10.28376 10.28495 -0.00119 49143.3840 49137.7190 5.6650 16 b 104.98207 104.98096 0.00111 4813.9554 4814.0062 -0.0508 16 c 115.42852 115.42778 0.00074 4378.2855 4378.3134 -0.0279 17 a 10.39929 10.39786 0.00144 48597.4360 48604.1548 -6.7188 17 b 102.60288 102.60557 -0.00269 4925.5833 4925.4541 0.1292 17 c 113.16701 113.16481 0.00219 4465.7804 4465.8670 -0.0866 18 a 10.43110 10.42935 0.00175 48449.2480 48457.3881 -8.1401 18 b 105.36191 105.36573 -0.00381 4796.6006 4796.4270 0.1736 18 c 115.95922 115.95766 0.00156 4358.2478 4358.3064 -0.0586 19 a 10.31488 10.31581 -0.00093 48995.1330 48990.7211 4.4119 19 b 107.77279 107.77282 -0.00002 4689.3004 4689.2994 0.0010 19 c 118.25157 118.25168 -0.00011 4273.7615 4273.7577 0.0038 20 a 10.18946 10.18910 0.00036 49598.1920 49599.9571 -1.7651 20 b 105.28150 105.27923 0.00227 4800.2641 4800.3676 -0.1035 20 c 115.63363 115.62993 0.00370 4370.5191 4370.6591 -0.1400 Correlation coefficients: 1 2 3 4 5 6 7 8 1: R( 2, 1) 1.000 2: R( 6, 2) 0.030 1.000 3: R( 7, 6) 0.060 -0.743 1.000 4: R( 3, 1) 0.265 -0.057 0.603 1.000 5: R( 4, 1) 0.342 0.228 0.101 0.174 1.000 6: R( 5, 2) 0.182 -0.176 0.711 0.804 0.560 1.000 7: A( 3, 1, 2) 0.367 0.431 0.069 0.262 0.610 0.405 1.000 8: A( 4, 1, 2) -0.211 -0.266 0.314 0.422 -0.802 0.011 -0.369 1.000 9: A( 5, 2, 1) 0.318 0.249 0.223 0.321 0.627 0.531 0.801 -0.358 10: A( 6, 2, 1) -0.481 -0.638 0.701 0.343 -0.068 0.540 -0.302 0.329 11: A( 7, 6, 2) -0.117 -0.528 0.852 0.646 0.162 0.813 0.091 0.293 12: c_a -0.395 0.451 -0.336 0.020 0.141 0.024 -0.124 -0.093 13: c_b 0.394 -0.452 0.335 -0.020 -0.143 -0.027 0.122 0.094 14: Laurie d_H( 3, 1) -0.356 -0.015 -0.598 -0.904 -0.516 -0.940 -0.508 -0.091 9 10 11 12 13 14 9: A( 5, 2, 1) 1.000 10: A( 6, 2, 1) -0.053 1.000 11: A( 7, 6, 2) 0.328 0.870 1.000 12: c_a -0.335 -0.057 -0.261 1.000 13: c_b 0.331 0.057 0.259 -0.998 1.000 14: Laurie d_H( 3, 1) -0.541 -0.302 -0.661 -0.063 0.065 1.000 ______________________________________________________________________________ Final principal coordinates of parent: ATOM NO. A B C MASS 1 -1.688761 0.375969 0.000000 12.0000000 2 -0.683826 -0.506281 0.000000 12.0000000 3 -1.484047 1.431146 0.000000 1.0078250 4 -2.701727 0.026839 0.000000 1.0078250 5 -0.863368 -1.562870 0.000000 1.0078250 6 0.688717 -0.097119 0.000000 12.0000000 7 1.806395 0.202447 0.000000 14.0030740 Principal coordinates and estimated uncertainties: ATOM NO. A dA B dB C dC 1 -1.68876 0.00030 0.37597 0.00122 0.00000 0.00000 2 -0.68383 0.00060 -0.50628 0.00101 0.00000 0.00000 3 -1.48405 0.00093 1.43115 0.00339 0.00000 0.00000 4 -2.70173 0.00291 0.02684 0.01119 0.00000 0.00000 5 -0.86337 0.00105 -1.56287 0.00309 0.00000 0.00000 6 0.68872 0.00061 -0.09712 0.00348 0.00000 0.00000 7 1.80639 0.00036 0.20245 0.00204 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 9.98578 101.54654 111.53232 0.15452 0.11330 0.42783 2 10.12083 104.35903 114.47986 0.15454 0.10948 0.42565 3 12.38418 102.79025 115.17443 0.19402 0.11882 0.48252 4 12.55475 105.04351 117.59826 0.19467 0.11382 0.47962 5 10.02454 104.74124 114.76578 0.15418 0.11471 0.43028 6 10.23692 102.00828 112.24520 0.15301 0.11240 0.42658 7 12.37815 102.30241 114.68056 0.19414 0.11809 0.48170 8 12.59212 102.75195 115.34408 0.19245 0.11725 0.48011 9 9.99502 102.01367 112.00870 0.15444 0.11397 0.42864 10 11.96049 103.76943 115.72992 0.19460 0.10051 0.46367 11 9.98644 108.75494 118.74139 0.15426 0.19141 0.50847 12 14.49754 104.41832 118.91586 0.23781 0.10386 0.51933 13 12.38654 109.42239 121.80893 0.19346 0.19560 0.56129 14 14.49757 111.40505 125.90262 0.23763 0.18073 0.59869 15 10.38355 104.77516 115.15871 0.15301 0.10864 0.42446 16 10.13049 104.87081 115.00130 0.15446 0.11016 0.42648 17 10.24491 102.49250 112.73741 0.15294 0.11307 0.42740 18 10.27669 105.25196 115.52865 0.15266 0.11377 0.42901 19 10.16161 107.66197 117.82358 0.15420 0.11085 0.42810 20 10.03501 105.16389 115.19890 0.15409 0.11534 0.43103 ** 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. ______________________________________________________________________________