____________________________________________________________________________ | | | STRFIT - General structure fitting program using CART definitions | |____________________________________________________________________________| version 25.VII.2019 Zbigniew KISIEL ______________________________________________________________________________ pyrazole: reproducing the fit in Table 6 of JPCA 119,1731(2015) ______________________________________________________________________________ ! ! Starting geometry = MP2/cc-pVDZ (but any other reasonable starting point is ! just as good. ! ! Experimental rotational constants from L.Nyygard et al., J.Mol.Struct. 22,401(1974) ! ! Be-B0 values = B3LYP/6-311+G(3df,2pd) from Table 4 of supplementary information ! for A.G.Csaszar, J,Demaison, H.D.Rudolph, J.Phys.Chem.A 119,1731(2015) ! ! g-factors are back-calculated from the same SI table as above. ! NUMBER OF ATOMS = 9 NO NA NB NC NO.NA NO.NA.NB NO.NA.NB.NC MASS 1 0 0 0 0.000000 0.000000 0.000000 14.0030744 2 1 0 0 1.343770 0.000000 0.000000 14.0030744 3 2 1 0 1.352770 103.598000 0.000000 12.0000000 4 3 2 1 1.415690 112.049000 0.000000 12.0000000 5 1 2 3 1.365260 114.217000 0.000000 12.0000000 6 1 2 3 1.014410 118.634000 180.000000 1.0078250 7 3 2 1 1.089790 119.119000 180.000000 1.0078250 8 4 3 2 1.088500 128.421000 180.000000 1.0078250 9 5 1 2 1.088900 121.841000 180.000000 1.0078250 ! ! Parent 1-D 3-D 4-D 5-D 1-15N 2-15N 3_13C 4-13C 5-13C ! 1 2 3 4 5 6 7 8 9 10 ! A ± dA 9618.770 9455.230 9435.783 9566.176 9537.304 9488.641 9618.304 9457.566 9582.358 9571.674 ! B± dB 9412.535 8859.733 8774.190 8617.847 8677.868 9339.851 9180.010 9340.094 9193.394 9223.004 ! C ± dC 4755.853 4572.847 4545.189 4532.324 4542.381 4705.424 4695.610 4697.835 4690.511 4695.634 ! ! column: 32 38 51 72 91 ! | | | | | ! --++--++++++++++++++ cccccccccccccccccccc ! ! Csaszar et al values ! placed here for comparison --------------------------------------------- TOTAL NUMBER OF STRUCTURAL PARAMETERS: 17 --------------------------------------------- Parameters to be fitted: R( 6, 1) = 1.014410 R( 2, 1) = 1.343770 R( 3, 2) = 1.352770 R( 5, 1) = 1.365260 R( 4, 3) = 1.470000 R( 7, 3) = 1.089790 R( 8, 4) = 1.088500 R( 9, 5) = 1.088900 A( 3, 2, 1) = 103.598000 A( 4, 3, 2) = 112.049000 A( 5, 1, 2) = 114.217000 A( 6, 1, 2) = 118.634000 A( 7, 3, 2) = 119.119000 A( 8, 4, 3) = 128.421000 A( 9, 5, 1) = 121.841000 Fixed parameters: D( 4, 3, 2, 1) = 0.000000 D( 5, 1, 2, 3) = 0.000000 --------------------------------------------- ! ! column: 32 36 50 64 78 ! | | | | | ! ++--++++++++++++++--------------++++++++++++++ ! ! expt. B0 g_bb calc Be-B0 -------------------------------------------------------------------------------------- TOTAL NUMBER OF SPECTROSCOPIC CONSTANTS: 30 Isotopic B_expt Ib_expt dI (g_bb) dB dB_el B_corr Ib_corr species -------------------------------------------------------------------------------------- A 9618.77000 52.54092 -0.07880 78.41800 -0.41616 9697.60416 52.11380 B 9412.53500 53.69213 -0.13170 79.70300 -0.68084 9492.91884 53.23747 C 4755.85300 106.26464 0.06320 41.43100 0.16512 4797.11888 105.35053 2 A 9455.23000 53.44968 -0.12530 81.05400 -0.65076 9536.93476 52.99177 B 8859.73300 57.04224 -0.07980 65.76400 -0.38791 8925.88491 56.61949 C 4572.84700 110.51737 0.06090 37.99700 0.15293 4610.69107 109.61025 3 A 9435.78300 53.55984 -0.11970 77.29800 -0.62016 9513.70116 53.12118 B 8774.19000 57.59837 -0.08340 70.93400 -0.40175 8845.52575 57.13386 C 4545.18900 111.18988 0.06090 38.71400 0.15204 4583.75096 110.25446 4 A 9566.17600 52.82978 -0.09720 81.47400 -0.51072 9648.16072 52.38087 B 8617.84700 58.64330 -0.10550 66.56100 -0.49898 8684.90698 58.19049 C 4532.32400 111.50549 0.06030 38.44800 0.15011 4570.62189 110.57117 5 A 9537.30400 52.98971 -0.09130 75.83100 -0.47800 9613.61300 52.56910 B 8677.86800 58.23769 -0.11100 71.89000 -0.52894 8750.28694 57.75571 C 4542.38100 111.25861 0.06010 38.61800 0.14994 4580.84906 110.32431 6 A 9488.64100 53.26147 -0.10630 81.19700 -0.55402 9570.39202 52.80651 B 9339.85100 54.10996 -0.10390 75.12200 -0.53275 9415.50575 53.67518 C 4705.42400 107.40350 0.06270 40.92500 0.16208 4746.18692 106.48106 7 A 9618.30400 52.54346 -0.07840 77.79100 -0.41400 9696.50900 52.11969 B 9180.01000 55.05212 -0.12850 77.42000 -0.64787 9258.07787 54.58790 C 4695.61000 107.62798 0.06280 40.68300 0.16199 4736.13101 106.70714 8 A 9457.56600 53.43648 -0.10230 75.23000 -0.53111 9533.32711 53.01182 B 9340.09400 54.10856 -0.10720 79.86900 -0.54997 9420.51297 53.64666 C 4697.83500 107.57700 0.06280 40.66200 0.16207 4738.33493 106.65751 9 A 9582.35800 52.74057 -0.08950 80.05500 -0.47098 9662.88398 52.30105 B 9193.39400 54.97197 -0.11890 75.07800 -0.60018 9269.07218 54.52315 C 4690.51100 107.74498 0.06250 40.61700 0.16104 4730.96696 106.82362 10 A 9571.67400 52.79944 -0.08160 75.82400 -0.42874 9647.92674 52.38214 B 9223.00400 54.79549 -0.12630 79.16800 -0.63985 9302.81185 54.32540 C 4695.63400 107.62743 0.06240 40.65700 0.16096 4736.13004 106.70717 -------------------------------------------------------------------------------------- B_corr = B_expt + dB - dB_el, Ib_corr=505379.01/B_corr or Ib_corr = Ib_expt + dI, B_corr =505379.01/Ib_corr ------------------------------------------------------- DEFINITIONS OF SUBSTITUTED ISOTOPIC SPECIES ------------------------------------------------------- ! ! species 2 = 1-D ! ISOTOPIC SPECIES 2, changes from parent species: atom no.,parameter no.,value 6 4 2.0141018 ! ! species 3 = 3-D ! ISOTOPIC SPECIES 3, changes from parent species: atom no.,parameter no.,value 7 4 2.0141018 ! ! species 4 = 4-D ! ISOTOPIC SPECIES 4, changes from parent species: atom no.,parameter no.,value 8 4 2.0141018 ! ! species 5 = 5-D ! ISOTOPIC SPECIES 5, changes from parent species: atom no.,parameter no.,value 9 4 2.0141018 ! ! species 6 = 1-15N ! ISOTOPIC SPECIES 6, changes from parent species: atom no.,parameter no.,value 1 4 15.0001089 ! ! species 7 = 2-15N ! ISOTOPIC SPECIES 7, changes from parent species: atom no.,parameter no.,value 2 4 15.0001089 ! ! species 8 = 3-13C ! ISOTOPIC SPECIES 8, changes from parent species: atom no.,parameter no.,value 3 4 13.0033548 ! ! species 9 = 4-13C ! ISOTOPIC SPECIES 9, changes from parent species: atom no.,parameter no.,value 4 4 13.0033548 ! ! species 10 = 5-13C ! ISOTOPIC SPECIES 10, changes from parent species: atom no.,parameter no.,value 5 4 13.0033548 ------------------------------------------------------- ------------------------------------------------------------------------------ ITERATION 0 ------------------------------------------------------------------------------ Isot.species 1: A = 9607.60222 B = 9036.26592 C = 4656.58992 I.a = 52.60199 I.b = 55.92786 I.c = 108.52985 Isot.species 2: A = 9286.06444 B = 8648.29035 C = 4477.91863 I.a = 54.42338 I.b = 58.43687 I.c = 112.86025 Isot.species 3: A = 9085.57135 B = 8722.74831 C = 4450.23189 I.a = 55.62435 I.b = 57.93805 I.c = 113.56240 Isot.species 4: A = 9536.63337 B = 8283.30621 C = 4432.94738 I.a = 52.99344 I.b = 61.01175 I.c = 114.00519 Isot.species 5: A = 9365.19754 B = 8476.31298 C = 4449.30632 I.a = 53.96352 I.b = 59.62250 I.c = 113.58602 Isot.species 6: A = 9466.65774 B = 8979.29348 C = 4608.26862 I.a = 53.38516 I.b = 56.28271 I.c = 109.66787 Isot.species 7: A = 9600.46284 B = 8819.76224 C = 4596.78420 I.a = 52.64111 I.b = 57.30075 I.c = 109.94186 Isot.species 8: A = 9377.53329 B = 9028.02252 C = 4599.72970 I.a = 53.89253 I.b = 55.97893 I.c = 109.87146 Isot.species 9: A = 9573.30062 B = 8817.84908 C = 4590.02952 I.a = 52.79047 I.b = 57.31318 I.c = 110.10365 Isot.species 10: A = 9509.51075 B = 8905.02210 C = 4598.67237 I.a = 53.14459 I.b = 56.75213 I.c = 109.89672 I.obs, I.obs-calc and derivatives: 52.11380 -0.48819 ... 3.053 46.581 31.465 -1.905 -6.223 4.336 0.887 2.757 1.161 0.370 0.592 0.034 0.020 -0.034 -0.039 53.23747 -2.69039 ... 1.157 2.980 19.718 22.959 28.786 0.201 3.849 1.780 -0.095 0.316 -0.001 -0.032 -0.016 0.036 0.046 105.35053 -3.17932 ... 4.210 49.562 51.183 21.054 22.563 4.537 4.736 4.537 1.066 0.685 0.591 0.002 0.004 0.002 0.007 52.99177 -1.43161 ... 1.220 47.381 2.652 16.565 5.778 3.833 0.143 4.508 0.466 -0.097 0.655 0.054 -0.030 0.016 -0.001 56.61949 -1.81738 ... 7.072 3.411 50.049 4.949 16.859 0.748 4.644 0.006 0.630 0.804 -0.080 -0.050 0.034 -0.015 0.009 109.61025 -3.25000 ... 8.292 50.791 52.701 21.514 22.637 4.581 4.787 4.514 1.097 0.706 0.575 0.004 0.004 0.001 0.008 53.12118 -2.50317 ... 3.106 -0.544 44.296 8.809 21.021 0.604 4.714 0.171 0.380 0.711 -0.107 -0.032 0.046 -0.002 0.020 57.13386 -0.80419 ... 1.153 51.856 8.329 12.339 2.050 8.331 0.005 4.426 0.719 -0.045 0.719 0.035 -0.039 0.005 -0.014 110.25446 -3.30793 ... 4.258 51.312 52.625 21.148 23.071 8.935 4.718 4.597 1.099 0.667 0.612 0.003 0.007 0.003 0.006 52.38087 -0.61257 ... 1.931 51.808 17.027 5.583 -3.851 4.509 0.269 3.863 0.945 0.141 0.702 0.038 -0.004 -0.028 -0.028 58.19049 -2.82126 ... 2.338 -2.372 36.903 14.636 28.806 0.014 9.057 0.661 0.175 0.618 -0.102 -0.037 0.006 0.031 0.033 110.57117 -3.43402 ... 4.269 49.436 53.930 20.219 24.955 4.523 9.326 4.524 1.120 0.759 0.600 0.002 0.002 0.003 0.006 52.56910 -1.39442 ... 4.191 21.557 52.018 -5.347 2.887 2.415 3.331 1.041 1.100 0.785 0.225 0.002 0.045 -0.041 -0.048 57.75571 -1.86680 ... 0.001 30.579 -0.793 28.549 18.891 2.180 1.387 7.894 0.017 -0.089 0.429 -0.001 -0.042 0.041 0.062 110.32431 -3.26171 ... 4.192 52.137 51.226 23.202 21.778 4.596 4.719 8.935 1.117 0.695 0.654 0.001 0.003 0.000 0.013 52.80651 -0.57865 ... 2.351 51.446 22.696 2.353 -5.292 4.555 0.361 3.451 1.044 0.216 0.663 0.038 0.005 -0.023 -0.033 53.67518 -2.60753 ... 1.828 -1.227 29.255 18.927 27.882 0.005 4.401 1.073 0.038 0.481 -0.081 -0.036 -0.001 0.025 0.040 106.48106 -3.18681 ... 4.179 50.218 51.951 21.279 22.590 4.560 4.762 4.524 1.082 0.696 0.583 0.002 0.004 0.001 0.007 52.11969 -0.52142 ... 3.272 44.716 34.414 -3.081 -6.114 4.207 1.112 2.496 1.188 0.424 0.558 0.032 0.024 -0.037 -0.040 54.58790 -2.71285 ... 0.926 5.473 17.300 24.568 29.114 0.315 3.651 2.067 -0.138 0.264 0.036 -0.029 -0.020 0.039 0.047 106.70714 -3.23472 ... 4.198 50.189 51.713 21.486 23.000 4.522 4.763 4.563 1.050 0.688 0.594 0.003 0.004 0.002 0.007 53.01182 -0.88071 ... 3.429 43.905 37.461 -3.814 -5.806 4.084 1.256 2.341 1.218 0.451 0.541 0.031 0.027 -0.039 -0.040 53.64666 -2.33227 ... 0.807 6.547 14.512 24.899 28.616 0.419 3.469 2.226 -0.134 0.224 0.061 -0.028 -0.023 0.041 0.047 106.65751 -3.21395 ... 4.236 50.452 51.973 21.085 22.811 4.503 4.726 4.567 1.084 0.675 0.602 0.003 0.004 0.002 0.007 52.30105 -0.48941 ... 2.537 50.165 24.672 1.319 -5.852 4.499 0.452 3.330 1.082 0.257 0.660 0.038 0.009 -0.026 -0.035 54.52315 -2.79003 ... 1.704 -0.685 27.975 19.286 29.718 0.031 4.246 1.199 0.013 0.468 -0.064 -0.036 -0.006 0.027 0.041 106.82362 -3.28003 ... 4.241 49.479 52.647 20.604 23.866 4.530 4.699 4.529 1.095 0.725 0.596 0.002 0.003 0.002 0.006 52.38214 -0.76245 ... 3.677 39.639 41.351 -5.303 -5.096 3.844 1.709 1.866 1.241 0.555 0.485 0.025 0.033 -0.043 -0.039 54.32540 -2.42673 ... 0.526 11.235 9.789 27.580 27.239 0.722 3.015 2.637 -0.149 0.135 0.141 -0.024 -0.030 0.044 0.046 106.70717 -3.18956 ... 4.203 50.874 51.140 22.277 22.143 4.566 4.724 4.503 1.091 0.690 0.625 0.002 0.003 0.001 0.007 ------------------------------------------------------------------------------ ITERATION 1 ------------------------------------------------------------------------------ Isot.species 1: A = 9753.08990 B = 9448.94364 C = 4799.30402 I.a = 51.81732 I.b = 53.48524 I.c = 105.30256 Isot.species 2: A = 9521.03130 B = 8960.56006 C = 4616.14864 I.a = 53.08028 I.b = 56.40038 I.c = 109.48066 Isot.species 3: A = 9527.09544 B = 8840.76180 C = 4585.55292 I.a = 53.04649 I.b = 57.16465 I.c = 110.21114 Isot.species 4: A = 9650.01373 B = 8688.65436 C = 4572.06780 I.a = 52.37081 I.b = 58.16539 I.c = 110.53620 Isot.species 5: A = 9667.62198 B = 8710.82242 C = 4582.15812 I.a = 52.27542 I.b = 58.01737 I.c = 110.29279 Isot.species 6: A = 9576.72476 B = 9421.58631 C = 4749.26106 I.a = 52.77159 I.b = 53.64054 I.c = 106.41214 Isot.species 7: A = 9752.93368 B = 9216.68692 C = 4738.61540 I.a = 51.81815 I.b = 54.83305 I.c = 106.65120 Isot.species 8: A = 9583.73778 B = 9377.57799 C = 4739.76857 I.a = 52.73298 I.b = 53.89227 I.c = 106.62525 Isot.species 9: A = 9687.72391 B = 9253.52693 C = 4732.82440 I.a = 52.16695 I.b = 54.61474 I.c = 106.78169 Isot.species 10: A = 9711.13537 B = 9250.49798 C = 4737.61076 I.a = 52.04119 I.b = 54.63263 I.c = 106.67381 I.obs, I.obs-calc and derivatives: 52.11380 0.29648 ... 3.095 36.890 42.626 -5.424 -4.594 3.437 1.880 1.706 1.181 0.559 0.423 0.038 0.039 -0.042 -0.038 53.23747 -0.24777 ... 0.973 12.683 7.785 26.357 25.771 1.031 2.751 2.802 -0.144 0.097 0.155 -0.025 -0.032 0.043 0.044 105.35053 0.04797 ... 4.068 49.574 50.411 20.933 21.177 4.469 4.631 4.508 1.037 0.655 0.578 0.014 0.007 0.001 0.007 52.99177 -0.08851 ... 0.015 43.760 0.562 19.397 8.250 3.635 0.309 4.494 0.352 -0.108 0.599 0.028 -0.030 0.022 0.007 56.61949 0.21910 ... 7.996 6.754 51.385 2.060 13.087 0.868 4.376 -0.003 0.709 0.783 -0.036 -0.001 0.038 -0.022 0.001 109.61025 0.12959 ... 8.011 50.514 51.947 21.457 21.338 4.503 4.685 4.491 1.061 0.675 0.563 0.027 0.008 0.000 0.008 53.12118 0.07468 ... 3.392 -1.706 39.096 11.571 22.545 0.115 4.599 0.345 0.245 0.615 -0.111 -0.021 0.027 0.006 0.026 57.13386 -0.03079 ... 0.707 53.024 12.678 9.483 -0.841 8.685 0.016 4.223 0.822 0.023 0.709 0.036 -0.013 -0.004 -0.020 110.25446 0.04333 ... 4.099 51.318 51.774 21.054 21.705 8.800 4.615 4.568 1.067 0.638 0.598 0.015 0.014 0.002 0.006 52.38087 0.01006 ... 0.957 51.794 15.717 6.669 -3.579 4.459 0.195 3.952 0.896 0.117 0.689 0.038 0.000 -0.024 -0.025 58.19049 0.02510 ... 3.176 -2.325 37.386 13.452 27.036 0.000 8.925 0.544 0.193 0.609 -0.103 -0.025 0.006 0.025 0.030 110.57117 0.03497 ... 4.133 49.469 53.102 20.121 23.458 4.459 9.119 4.496 1.090 0.726 0.586 0.013 0.006 0.001 0.005 52.56910 0.29368 ... 4.089 12.111 51.815 -2.194 8.309 1.361 3.951 0.268 0.859 0.777 0.072 0.009 0.042 -0.031 -0.023 57.75571 -0.26166 ... -0.023 40.025 -1.341 25.251 12.087 3.168 0.663 8.610 0.227 -0.112 0.567 0.003 -0.036 0.030 0.036 110.32431 0.03152 ... 4.067 52.136 50.474 23.057 20.396 4.529 4.614 8.878 1.086 0.665 0.639 0.012 0.007 -0.001 0.013 52.80651 0.03492 ... 1.787 49.812 27.331 0.247 -6.286 4.363 0.600 3.125 1.093 0.287 0.617 0.043 0.018 -0.029 -0.035 53.67518 0.03464 ... 2.252 0.435 23.833 20.899 27.476 0.127 4.055 1.370 -0.040 0.379 -0.047 -0.030 -0.011 0.029 0.042 106.48106 0.06892 ... 4.039 50.247 51.164 21.146 21.189 4.490 4.656 4.494 1.053 0.666 0.570 0.013 0.007 0.000 0.007 52.11969 0.30153 ... 3.041 37.585 42.035 -5.295 -4.817 3.494 1.813 1.771 1.182 0.547 0.434 0.039 0.038 -0.042 -0.038 54.58790 -0.24515 ... 1.006 12.607 8.888 26.651 26.420 0.958 2.845 2.762 -0.161 0.110 0.147 -0.025 -0.031 0.043 0.045 106.70714 0.05595 ... 4.047 50.191 50.923 21.355 21.603 4.452 4.658 4.533 1.022 0.658 0.580 0.014 0.008 0.001 0.007 53.01182 0.27884 ... 4.109 13.636 52.651 -2.663 7.208 1.468 3.821 0.192 0.885 0.764 0.078 0.011 0.043 -0.032 -0.014 53.64666 -0.24562 ... -0.023 36.819 -1.440 23.625 14.215 2.967 0.799 4.346 0.169 -0.119 0.511 0.003 -0.036 0.033 0.021 106.65751 0.03226 ... 4.086 50.455 51.211 20.962 21.423 4.435 4.620 4.538 1.054 0.646 0.588 0.014 0.007 0.001 0.006 52.30105 0.13410 ... 1.848 48.974 27.745 0.017 -6.523 4.311 0.615 3.119 1.104 0.302 0.625 0.044 0.019 -0.029 -0.036 54.52315 -0.09159 ... 2.254 0.538 24.092 20.484 28.920 0.153 3.980 1.382 -0.040 0.391 -0.042 -0.030 -0.012 0.030 0.042 106.82362 0.04192 ... 4.102 49.512 51.837 20.501 22.397 4.464 4.595 4.501 1.065 0.693 0.582 0.013 0.006 0.001 0.006 52.38214 0.34095 ... 3.799 24.402 50.281 -5.732 0.823 2.407 3.015 0.729 1.086 0.716 0.239 0.026 0.046 -0.041 -0.028 54.32540 -0.30722 ... 0.271 26.490 0.100 27.882 19.934 2.092 1.604 3.745 -0.024 -0.056 0.373 -0.013 -0.039 0.041 0.034 106.70717 0.03335 ... 4.070 50.892 50.380 22.150 20.757 4.499 4.620 4.474 1.062 0.660 0.611 0.013 0.007 0.000 0.007 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 1: Chi-squared = 0.9306074337 ALAMDA = 0.10E-03 Constants (value,error,change): R( 6, 1) = 1.02387 +- 0.05636 0.009457 R( 2, 1) = 1.34616 +- 0.02816 0.002395 R( 3, 2) = 1.33605 +- 0.02964 -0.016719 R( 5, 1) = 1.32795 +- 0.04944 -0.037310 R( 4, 3) = 1.41398 +- 0.04739 -0.056015 R( 7, 3) = 1.07566 +- 0.05233 -0.014134 R( 8, 4) = 1.07434 +- 0.05988 -0.014159 R( 9, 5) = 1.07194 +- 0.06583 -0.016960 A( 3, 2, 1) = 103.78874 +- 1.34046 0.190743 A( 4, 3, 2) = 111.24866 +- 2.01369 -0.800343 A( 5, 1, 2) = 114.49865 +- 2.22241 0.281648 A( 6, 1, 2) = 102.58916 +- 11.31646 -16.044842 A( 7, 3, 2) = 115.17741 +- 12.31034 -3.941592 A( 8, 4, 3) = 127.83528 +- 17.70702 -0.585724 A( 9, 5, 1) = 121.69375 +- 11.93271 -0.147254 ------------------------------------------------------------------------------ ITERATION 2 ------------------------------------------------------------------------------ Isot.species 1: A = 9719.48002 B = 9482.77383 C = 4799.83399 I.a = 51.99651 I.b = 53.29443 I.c = 105.29094 Isot.species 2: A = 9538.66009 B = 8940.64232 C = 4614.98742 I.a = 52.98218 I.b = 56.52603 I.c = 109.50821 Isot.species 3: A = 9522.16298 B = 8847.25642 C = 4586.15570 I.a = 53.07397 I.b = 57.12268 I.c = 110.19665 Isot.species 4: A = 9654.41264 B = 8688.88439 C = 4573.11873 I.a = 52.34695 I.b = 58.16385 I.c = 110.51080 Isot.species 5: A = 9630.55269 B = 8745.34313 C = 4583.31330 I.a = 52.47664 I.b = 57.78836 I.c = 110.26499 Isot.species 6: A = 9579.31658 B = 9419.88212 C = 4749.46519 I.a = 52.75731 I.b = 53.65025 I.c = 106.40756 Isot.species 7: A = 9718.76917 B = 9250.06576 C = 4739.31342 I.a = 52.00031 I.b = 54.63518 I.c = 106.63549 Isot.species 8: A = 9543.35973 B = 9420.52779 C = 4740.77298 I.a = 52.95609 I.b = 53.64657 I.c = 106.60266 Isot.species 9: A = 9678.34231 B = 9262.34042 C = 4732.88648 I.a = 52.21752 I.b = 54.56278 I.c = 106.78029 Isot.species 10: A = 9667.15586 B = 9293.47174 C = 4738.31572 I.a = 52.27794 I.b = 54.38000 I.c = 106.65794 I.obs, I.obs-calc and derivatives: 52.11380 0.11729 ... 3.257 42.098 37.765 -4.092 -5.878 3.696 1.543 2.073 1.178 0.472 0.505 0.033 0.037 -0.039 -0.039 53.23747 -0.05696 ... 0.888 7.621 12.658 25.135 27.107 0.760 3.079 2.433 -0.142 0.181 0.077 -0.027 -0.027 0.042 0.044 105.35053 0.05959 ... 4.145 49.719 50.423 21.044 21.229 4.456 4.622 4.507 1.036 0.653 0.582 0.006 0.009 0.003 0.005 52.99177 0.00959 ... 0.079 37.417 -1.269 22.866 12.902 3.233 0.591 4.391 0.178 -0.116 0.526 0.020 -0.033 0.030 0.015 56.61949 0.09346 ... 8.083 13.462 53.204 -1.351 8.422 1.259 4.085 0.096 0.886 0.789 0.041 -0.010 0.044 -0.028 -0.009 109.61025 0.10204 ... 8.162 50.879 51.935 21.515 21.324 4.492 4.676 4.487 1.064 0.672 0.566 0.011 0.010 0.002 0.006 53.12118 0.04721 ... 2.807 -1.799 37.579 12.708 23.468 -0.002 4.534 0.505 0.210 0.587 -0.114 -0.031 0.018 0.013 0.029 57.13386 0.01118 ... 1.379 53.278 14.145 8.478 -1.699 8.776 0.072 4.061 0.856 0.049 0.716 0.038 0.000 -0.009 -0.025 110.25446 0.05781 ... 4.186 51.479 51.723 21.186 21.769 8.774 4.605 4.566 1.066 0.636 0.602 0.006 0.019 0.004 0.004 52.38087 0.03392 ... 1.297 51.609 12.603 8.701 -2.286 4.442 0.130 4.044 0.819 0.070 0.700 0.037 -0.001 -0.018 -0.023 58.19049 0.02664 ... 2.909 -1.934 40.528 11.540 25.738 0.006 8.973 0.450 0.271 0.652 -0.108 -0.032 0.009 0.023 0.027 110.57117 0.06037 ... 4.205 49.674 53.131 20.241 23.452 4.448 9.103 4.493 1.089 0.722 0.591 0.005 0.008 0.005 0.004 52.56910 0.09247 ... 4.091 12.452 51.840 -2.088 8.445 1.210 4.054 0.195 0.860 0.773 0.068 -0.005 0.043 -0.027 -0.020 57.75571 -0.03265 ... 0.041 39.810 -1.391 25.312 12.000 3.307 0.553 8.679 0.226 -0.111 0.576 0.010 -0.034 0.029 0.030 110.32431 0.05932 ... 4.132 52.263 50.449 23.224 20.445 4.517 4.608 8.875 1.085 0.662 0.644 0.004 0.009 0.002 0.010 52.80651 0.04920 ... 1.248 52.135 12.256 8.889 -1.988 4.463 0.059 4.042 0.802 0.053 0.692 0.036 -0.002 -0.009 -0.023 53.67518 0.02494 ... 2.866 -1.746 38.924 12.373 23.237 0.013 4.590 0.452 0.250 0.609 -0.118 -0.030 0.012 0.011 0.028 106.48106 0.07350 ... 4.114 50.389 51.181 21.261 21.249 4.476 4.648 4.494 1.052 0.663 0.574 0.005 0.010 0.002 0.006 52.11969 0.11938 ... 3.386 40.498 39.511 -4.620 -5.493 3.560 1.713 1.901 1.183 0.504 0.478 0.031 0.039 -0.040 -0.039 54.58790 -0.04728 ... 0.744 9.832 11.425 26.086 27.149 0.878 2.935 2.632 -0.162 0.151 0.106 -0.025 -0.029 0.043 0.044 106.70714 0.07165 ... 4.130 50.329 50.937 21.466 21.655 4.437 4.648 4.533 1.021 0.655 0.585 0.006 0.010 0.003 0.005 53.01182 0.05573 ... 4.039 9.428 51.847 -0.411 10.620 0.939 4.217 0.030 0.771 0.763 0.013 -0.010 0.039 -0.022 -0.005 53.64666 0.00008 ... 0.129 41.170 -0.627 21.483 10.852 3.484 0.393 4.505 0.283 -0.120 0.580 0.016 -0.030 0.026 0.010 106.65751 0.05485 ... 4.168 50.598 51.220 21.072 21.471 4.423 4.610 4.536 1.054 0.643 0.593 0.006 0.009 0.003 0.005 52.30105 0.08354 ... 2.057 51.000 22.114 2.871 -5.619 4.396 0.420 3.416 1.017 0.213 0.669 0.039 0.015 -0.023 -0.034 54.52315 -0.03963 ... 2.119 -1.333 29.742 17.740 28.077 0.056 4.166 1.083 0.047 0.478 -0.082 -0.034 -0.006 0.026 0.038 106.82362 0.04332 ... 4.177 49.668 51.856 20.611 22.458 4.452 4.586 4.499 1.064 0.690 0.587 0.005 0.009 0.003 0.004 52.38214 0.10419 ... 4.058 25.584 49.993 -5.771 0.519 2.306 3.100 0.690 1.099 0.708 0.251 0.013 0.047 -0.039 -0.028 54.32540 -0.05460 ... 0.082 25.448 0.396 28.034 20.291 2.181 1.513 3.782 -0.037 -0.051 0.365 -0.008 -0.038 0.041 0.033 106.70717 0.04922 ... 4.140 51.032 50.389 22.263 20.810 4.487 4.613 4.472 1.061 0.657 0.616 0.005 0.009 0.002 0.005 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 2: Chi-squared = 0.1269909817 ALAMDA = 0.10E-04 Constants (value,error,change): R( 6, 1) = 1.00199 +- 0.02992 -0.021876 R( 2, 1) = 1.33336 +- 0.02668 -0.012801 R( 3, 2) = 1.33682 +- 0.02751 0.000773 R( 5, 1) = 1.34187 +- 0.03592 0.013925 R( 4, 3) = 1.40880 +- 0.03439 -0.005182 R( 7, 3) = 1.08550 +- 0.02453 0.009844 R( 8, 4) = 1.06806 +- 0.02756 -0.006278 R( 9, 5) = 1.06742 +- 0.03384 -0.004515 A( 3, 2, 1) = 104.10208 +- 1.42810 0.313335 A( 4, 3, 2) = 111.67932 +- 1.92309 0.430662 A( 5, 1, 2) = 114.14483 +- 2.16316 -0.353823 A( 6, 1, 2) = 114.41106 +- 6.88152 11.821905 A( 7, 3, 2) = 112.13603 +- 6.96179 -3.041382 A( 8, 4, 3) = 125.32716 +- 8.01467 -2.508121 A( 9, 5, 1) = 123.97319 +- 8.36330 2.279442 ------------------------------------------------------------------------------ ITERATION 3 ------------------------------------------------------------------------------ Isot.species 1: A = 9703.23503 B = 9491.74827 C = 4798.16330 I.a = 52.08356 I.b = 53.24404 I.c = 105.32760 Isot.species 2: A = 9539.44878 B = 8927.81034 C = 4611.75039 I.a = 52.97780 I.b = 56.60727 I.c = 109.58507 Isot.species 3: A = 9514.96823 B = 8849.72240 C = 4585.14816 I.a = 53.11410 I.b = 57.10676 I.c = 110.22087 Isot.species 4: A = 9652.16751 B = 8685.27695 C = 4571.61565 I.a = 52.35912 I.b = 58.18801 I.c = 110.54713 Isot.species 5: A = 9615.97644 B = 8752.02322 C = 4581.84074 I.a = 52.55618 I.b = 57.74425 I.c = 110.30043 Isot.species 6: A = 9574.54348 B = 9415.94616 C = 4747.29128 I.a = 52.78361 I.b = 53.67267 I.c = 106.45629 Isot.species 7: A = 9701.97268 B = 9258.02648 C = 4737.40105 I.a = 52.09034 I.b = 54.58820 I.c = 106.67854 Isot.species 8: A = 9533.93250 B = 9423.35986 C = 4739.16186 I.a = 53.00845 I.b = 53.63045 I.c = 106.63890 Isot.species 9: A = 9668.05548 B = 9267.67675 C = 4731.81665 I.a = 52.27308 I.b = 54.53136 I.c = 106.80444 Isot.species 10: A = 9651.80413 B = 9302.77551 C = 4737.03816 I.a = 52.36109 I.b = 54.32562 I.c = 106.68671 I.obs, I.obs-calc and derivatives: 52.11380 0.03024 ... 3.346 43.233 36.440 -3.857 -6.035 4.000 1.303 2.258 1.173 0.448 0.520 0.031 0.028 -0.039 -0.039 53.23747 -0.00657 ... 0.827 6.596 13.886 24.762 27.242 0.470 3.321 2.243 -0.135 0.204 0.065 -0.028 -0.023 0.039 0.045 105.35053 0.02293 ... 4.173 49.829 50.326 20.905 21.207 4.470 4.624 4.501 1.037 0.652 0.585 0.003 0.005 0.001 0.006 52.99177 0.01397 ... 0.082 34.957 -1.397 23.601 14.579 2.730 0.861 4.279 0.123 -0.113 0.499 0.018 -0.039 0.034 0.021 56.61949 0.01221 ... 8.135 16.107 53.230 -2.236 6.700 1.783 3.815 0.198 0.943 0.784 0.070 -0.011 0.044 -0.034 -0.014 109.61025 0.02518 ... 8.217 51.065 51.833 21.365 21.279 4.512 4.676 4.478 1.067 0.672 0.569 0.006 0.006 0.000 0.008 53.12118 0.00707 ... 2.345 -1.837 33.964 15.199 24.852 0.018 4.479 0.673 0.131 0.535 -0.105 -0.035 0.014 0.015 0.033 57.13386 0.02709 ... 1.874 53.403 17.765 5.802 -3.135 8.785 0.128 3.887 0.938 0.099 0.711 0.039 -0.004 -0.013 -0.027 110.25446 0.03360 ... 4.219 51.566 51.730 21.001 21.717 8.803 4.607 4.560 1.069 0.634 0.605 0.004 0.010 0.002 0.006 52.38087 0.02174 ... 1.506 51.655 12.735 8.225 -2.281 4.388 0.080 4.071 0.821 0.068 0.701 0.037 -0.009 -0.015 -0.022 58.19049 0.00248 ... 2.725 -1.900 40.285 11.868 25.767 0.069 9.026 0.417 0.269 0.654 -0.107 -0.034 0.012 0.017 0.027 110.57117 0.02404 ... 4.231 49.755 53.020 20.093 23.486 4.457 9.107 4.488 1.090 0.722 0.594 0.003 0.004 0.002 0.005 52.56910 0.01292 ... 4.041 11.756 51.616 -1.548 8.976 1.441 4.012 0.187 0.840 0.773 0.052 -0.011 0.042 -0.029 -0.018 57.75571 0.01146 ... 0.114 40.618 -1.253 24.583 11.450 3.088 0.596 8.676 0.246 -0.112 0.595 0.013 -0.037 0.029 0.031 110.32431 0.02388 ... 4.155 52.374 50.363 23.035 20.425 4.529 4.608 8.863 1.086 0.661 0.647 0.002 0.004 0.000 0.013 52.80651 0.02290 ... 1.091 50.983 8.194 11.509 0.393 4.241 0.000 4.286 0.685 -0.008 0.689 0.034 -0.017 0.001 -0.014 53.67518 0.00251 ... 3.050 -0.477 42.895 9.619 20.835 0.251 4.650 0.202 0.368 0.670 -0.113 -0.030 0.022 0.000 0.021 106.48106 0.02477 ... 4.141 50.506 51.088 21.127 21.228 4.492 4.650 4.488 1.053 0.662 0.577 0.003 0.005 0.000 0.007 52.11969 0.02935 ... 3.526 40.974 39.027 -4.651 -5.546 3.833 1.541 2.007 1.182 0.495 0.481 0.028 0.032 -0.040 -0.039 54.58790 -0.00030 ... 0.634 9.465 11.813 25.978 27.181 0.621 3.110 2.520 -0.160 0.159 0.106 -0.024 -0.026 0.042 0.046 106.70714 0.02861 ... 4.160 50.439 50.840 21.327 21.635 4.455 4.651 4.526 1.022 0.654 0.588 0.004 0.005 0.001 0.007 53.01182 0.00337 ... 3.781 5.693 50.005 2.274 13.719 0.868 4.366 -0.006 0.652 0.750 -0.039 -0.020 0.035 -0.019 0.002 53.64666 0.01621 ... 0.417 45.018 1.111 18.657 7.732 3.568 0.248 4.536 0.403 -0.108 0.635 0.024 -0.031 0.020 0.004 106.65751 0.01861 ... 4.198 50.711 51.116 20.931 21.451 4.436 4.614 4.530 1.055 0.642 0.596 0.004 0.005 0.001 0.006 52.30105 0.02798 ... 2.149 51.376 20.567 3.382 -5.181 4.463 0.280 3.576 0.989 0.185 0.676 0.038 0.004 -0.020 -0.031 54.52315 -0.00821 ... 2.054 -1.594 31.186 17.090 27.610 0.000 4.309 0.918 0.076 0.504 -0.087 -0.035 0.000 0.021 0.037 106.82362 0.01918 ... 4.203 49.782 51.753 20.472 22.430 4.463 4.588 4.494 1.065 0.689 0.590 0.003 0.004 0.001 0.006 52.38214 0.02104 ... 4.130 25.463 49.962 -5.699 0.632 2.612 2.984 0.725 1.096 0.709 0.243 0.008 0.044 -0.041 -0.028 54.32540 -0.00021 ... 0.036 25.670 0.322 27.818 20.156 1.888 1.629 3.741 -0.034 -0.053 0.376 -0.006 -0.039 0.041 0.034 106.70717 0.02046 ... 4.166 51.133 50.284 22.119 20.788 4.499 4.613 4.467 1.062 0.656 0.619 0.003 0.005 0.000 0.006 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 3: Chi-squared = 0.0118232854 ALAMDA = 0.10E-05 Constants (value,error,change): R( 6, 1) = 1.00220 +- 0.00997 0.000213 R( 2, 1) = 1.33947 +- 0.01372 0.006106 R( 3, 2) = 1.33102 +- 0.01426 -0.005805 R( 5, 1) = 1.35186 +- 0.01382 0.009985 R( 4, 3) = 1.40988 +- 0.01396 0.001076 R( 7, 3) = 1.07339 +- 0.01001 -0.012113 R( 8, 4) = 1.07222 +- 0.01004 0.004161 R( 9, 5) = 1.07297 +- 0.01116 0.005547 A( 3, 2, 1) = 104.29610 +- 0.78397 0.194024 A( 4, 3, 2) = 111.70719 +- 0.97450 0.027869 A( 5, 1, 2) = 113.34449 +- 1.09744 -0.800340 A( 6, 1, 2) = 118.22698 +- 2.79751 3.815919 A( 7, 3, 2) = 117.69172 +- 3.00268 5.555699 A( 8, 4, 3) = 127.74443 +- 3.34186 2.417278 A( 9, 5, 1) = 122.00054 +- 2.99119 -1.972653 ------------------------------------------------------------------------------ ITERATION 4 ------------------------------------------------------------------------------ Isot.species 1: A = 9698.18850 B = 9492.81856 C = 4797.20233 I.a = 52.11066 I.b = 53.23804 I.c = 105.34870 Isot.species 2: A = 9537.16093 B = 8926.03193 C = 4610.74115 I.a = 52.99051 I.b = 56.61855 I.c = 109.60906 Isot.species 3: A = 9513.58691 B = 8846.07447 C = 4583.84807 I.a = 53.12182 I.b = 57.13031 I.c = 110.25213 Isot.species 4: A = 9648.52127 B = 8684.86455 C = 4570.68330 I.a = 52.37891 I.b = 58.19078 I.c = 110.56968 Isot.species 5: A = 9613.71244 B = 8750.49266 C = 4580.90724 I.a = 52.56856 I.b = 57.75435 I.c = 110.32291 Isot.species 6: A = 9570.56182 B = 9415.65832 C = 4746.23908 I.a = 52.80557 I.b = 53.67431 I.c = 106.47989 Isot.species 7: A = 9696.98144 B = 9258.21005 C = 4736.25872 I.a = 52.11715 I.b = 54.58712 I.c = 106.70427 Isot.species 8: A = 9533.09430 B = 9421.01309 C = 4738.36116 I.a = 53.01311 I.b = 53.64381 I.c = 106.65692 Isot.species 9: A = 9663.24523 B = 9268.98401 C = 4731.00470 I.a = 52.29910 I.b = 54.52367 I.c = 106.82277 Isot.species 10: A = 9648.23954 B = 9302.83781 C = 4736.19552 I.a = 52.38044 I.b = 54.32525 I.c = 106.70569 I.obs, I.obs-calc and derivatives: 52.11380 0.00314 ... 3.387 43.131 36.485 -3.942 -5.992 4.061 1.291 2.249 1.175 0.450 0.517 0.030 0.026 -0.039 -0.039 53.23747 -0.00056 ... 0.788 6.732 13.787 24.800 27.213 0.417 3.334 2.252 -0.136 0.201 0.068 -0.027 -0.023 0.039 0.046 105.35053 0.00183 ... 4.175 49.863 50.272 20.858 21.221 4.478 4.625 4.501 1.039 0.651 0.585 0.003 0.003 0.000 0.007 52.99177 0.00126 ... 0.079 34.395 -1.400 23.762 14.958 2.580 0.926 4.255 0.110 -0.111 0.491 0.017 -0.040 0.035 0.022 56.61949 0.00093 ... 8.143 16.717 53.175 -2.445 6.331 1.943 3.750 0.222 0.958 0.782 0.078 -0.012 0.044 -0.035 -0.015 109.61025 0.00119 ... 8.222 51.112 51.775 21.316 21.289 4.522 4.676 4.478 1.068 0.671 0.569 0.006 0.004 0.000 0.008 53.12118 -0.00064 ... 2.224 -1.759 32.966 15.851 25.214 0.025 4.457 0.736 0.110 0.519 -0.101 -0.035 0.013 0.016 0.035 57.13386 0.00354 ... 1.998 53.353 18.740 5.089 -3.493 8.795 0.151 3.823 0.961 0.114 0.707 0.039 -0.006 -0.015 -0.029 110.25446 0.00234 ... 4.222 51.594 51.706 20.940 21.721 8.819 4.608 4.560 1.071 0.633 0.606 0.004 0.007 0.002 0.006 52.38087 0.00196 ... 1.548 51.689 12.708 8.109 -2.294 4.366 0.073 4.070 0.823 0.068 0.701 0.037 -0.011 -0.015 -0.022 58.19049 -0.00028 ... 2.684 -1.906 40.256 11.935 25.808 0.098 9.036 0.418 0.269 0.653 -0.107 -0.035 0.013 0.016 0.027 110.57117 0.00149 ... 4.232 49.782 52.965 20.044 23.514 4.464 9.108 4.488 1.092 0.721 0.594 0.002 0.002 0.001 0.005 52.56910 0.00054 ... 4.025 11.591 51.553 -1.441 9.113 1.528 4.004 0.180 0.838 0.773 0.049 -0.012 0.042 -0.030 -0.018 57.75571 0.00136 ... 0.132 40.818 -1.248 24.422 11.327 3.008 0.604 8.684 0.250 -0.113 0.598 0.014 -0.039 0.029 0.031 110.32431 0.00140 ... 4.157 52.408 50.306 22.981 20.440 4.536 4.608 8.864 1.088 0.660 0.647 0.002 0.003 -0.001 0.013 52.80651 0.00094 ... 1.062 50.688 7.415 11.999 0.883 4.157 0.005 4.320 0.662 -0.019 0.687 0.033 -0.021 0.003 -0.013 53.67518 0.00087 ... 3.082 -0.147 43.620 9.082 20.359 0.345 4.646 0.168 0.393 0.680 -0.110 -0.030 0.024 -0.003 0.020 106.48106 0.00117 ... 4.144 50.541 51.034 21.081 21.242 4.502 4.651 4.488 1.055 0.661 0.577 0.003 0.004 0.000 0.007 52.11969 0.00254 ... 3.563 40.857 39.066 -4.720 -5.492 3.902 1.528 1.997 1.184 0.497 0.478 0.027 0.030 -0.041 -0.039 54.58790 0.00078 ... 0.599 9.618 11.720 26.000 27.141 0.562 3.124 2.530 -0.161 0.156 0.110 -0.024 -0.026 0.041 0.046 106.70714 0.00288 ... 4.163 50.475 50.787 21.280 21.650 4.464 4.652 4.527 1.024 0.653 0.588 0.003 0.004 0.001 0.007 53.01182 -0.00129 ... 3.699 4.851 49.436 2.965 14.494 0.873 4.400 -0.005 0.623 0.744 -0.050 -0.022 0.035 -0.018 0.004 53.64666 0.00285 ... 0.501 45.893 1.621 17.918 6.972 3.572 0.214 4.536 0.433 -0.103 0.646 0.025 -0.031 0.019 0.002 106.65751 0.00059 ... 4.200 50.744 51.057 20.883 21.465 4.445 4.615 4.531 1.056 0.641 0.596 0.003 0.003 0.001 0.006 52.30105 0.00196 ... 2.175 51.429 20.312 3.405 -5.122 4.472 0.260 3.590 0.987 0.182 0.677 0.038 0.001 -0.020 -0.031 54.52315 -0.00052 ... 2.030 -1.613 31.387 17.021 27.565 -0.001 4.329 0.904 0.080 0.506 -0.087 -0.036 0.002 0.020 0.037 106.82362 0.00085 ... 4.205 49.816 51.699 20.425 22.444 4.471 4.589 4.494 1.067 0.688 0.590 0.002 0.003 0.000 0.006 52.38214 0.00170 ... 4.143 25.132 50.010 -5.647 0.826 2.693 2.985 0.708 1.093 0.711 0.237 0.007 0.043 -0.041 -0.028 54.32540 0.00015 ... 0.025 26.033 0.216 27.717 19.977 1.815 1.629 3.759 -0.030 -0.056 0.382 -0.005 -0.040 0.041 0.034 106.70717 0.00148 ... 4.168 51.165 50.227 22.070 20.802 4.507 4.614 4.467 1.064 0.655 0.619 0.002 0.003 0.000 0.006 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 4: Chi-squared = 0.0000844177 ALAMDA = 0.10E-06 Constants (value,error,change): R( 6, 1) = 1.00127 +- 0.00089 -0.000938 R( 2, 1) = 1.34347 +- 0.00132 0.003996 R( 3, 2) = 1.32879 +- 0.00142 -0.002232 R( 5, 1) = 1.35216 +- 0.00123 0.000302 R( 4, 3) = 1.40937 +- 0.00129 -0.000510 R( 7, 3) = 1.07525 +- 0.00084 0.001862 R( 8, 4) = 1.07363 +- 0.00082 0.001404 R( 9, 5) = 1.07441 +- 0.00104 0.001439 A( 3, 2, 1) = 104.17428 +- 0.07426 -0.121819 A( 4, 3, 2) = 111.88527 +- 0.09164 0.178080 A( 5, 1, 2) = 113.21386 +- 0.10292 -0.130626 A( 6, 1, 2) = 118.90810 +- 0.26960 0.681113 A( 7, 3, 2) = 119.40555 +- 0.33059 1.713821 A( 8, 4, 3) = 128.26984 +- 0.32862 0.525408 A( 9, 5, 1) = 121.78821 +- 0.27354 -0.212330 ------------------------------------------------------------------------------ ITERATION 5 ------------------------------------------------------------------------------ Isot.species 1: A = 9697.78746 B = 9492.92023 C = 4797.13017 I.a = 52.11282 I.b = 53.23747 I.c = 105.35028 Isot.species 2: A = 9536.94252 B = 8925.96105 C = 4610.67118 I.a = 52.99172 I.b = 56.61900 I.c = 109.61072 Isot.species 3: A = 9513.62618 B = 8845.60402 C = 4583.73086 I.a = 53.12160 I.b = 57.13335 I.c = 110.25495 Isot.species 4: A = 9648.13452 B = 8684.93152 C = 4570.61505 I.a = 52.38101 I.b = 58.19033 I.c = 110.57134 Isot.species 5: A = 9613.63037 B = 8750.31943 C = 4580.84113 I.a = 52.56901 I.b = 57.75549 I.c = 110.32450 Isot.species 6: A = 9570.19365 B = 9415.73217 C = 4746.16730 I.a = 52.80761 I.b = 53.67389 I.c = 106.48150 Isot.species 7: A = 9696.59506 B = 9258.23821 C = 4736.17392 I.a = 52.11922 I.b = 54.58695 I.c = 106.70618 Isot.species 8: A = 9533.10263 B = 9420.76970 C = 4738.30164 I.a = 53.01307 I.b = 53.64519 I.c = 106.65826 Isot.species 9: A = 9662.81504 B = 9269.12323 C = 4730.93785 I.a = 52.30143 I.b = 54.52285 I.c = 106.82428 Isot.species 10: A = 9647.99684 B = 9302.80546 C = 4736.12865 I.a = 52.38176 I.b = 54.32544 I.c = 106.70720 I.obs, I.obs-calc and derivatives: 52.11380 0.00099 ... 3.391 43.106 36.508 -3.953 -5.986 4.063 1.293 2.245 1.175 0.450 0.516 0.030 0.026 -0.039 -0.039 53.23747 0.00001 ... 0.784 6.759 13.760 24.809 27.209 0.417 3.332 2.256 -0.137 0.200 0.069 -0.027 -0.023 0.039 0.046 105.35053 0.00025 ... 4.175 49.864 50.269 20.856 21.222 4.479 4.625 4.501 1.039 0.651 0.585 0.003 0.003 0.000 0.007 52.99177 0.00004 ... 0.078 34.352 -1.399 23.777 14.986 2.572 0.929 4.254 0.109 -0.111 0.491 0.017 -0.040 0.035 0.023 56.61949 0.00048 ... 8.144 16.762 53.172 -2.463 6.304 1.952 3.747 0.224 0.959 0.782 0.078 -0.011 0.044 -0.035 -0.015 109.61025 -0.00047 ... 8.222 51.114 51.772 21.314 21.290 4.523 4.676 4.478 1.069 0.671 0.569 0.005 0.004 0.000 0.008 53.12118 -0.00042 ... 2.218 -1.755 32.925 15.877 25.230 0.025 4.456 0.740 0.110 0.518 -0.101 -0.035 0.013 0.016 0.035 57.13386 0.00051 ... 2.004 53.350 18.779 5.061 -3.509 8.796 0.152 3.820 0.962 0.115 0.706 0.039 -0.006 -0.015 -0.029 110.25446 -0.00048 ... 4.223 51.595 51.704 20.938 21.722 8.821 4.608 4.560 1.071 0.633 0.606 0.004 0.007 0.002 0.006 52.38087 -0.00014 ... 1.550 51.690 12.700 8.110 -2.293 4.365 0.072 4.070 0.823 0.068 0.701 0.037 -0.011 -0.015 -0.022 58.19049 0.00016 ... 2.682 -1.907 40.262 11.933 25.809 0.099 9.036 0.418 0.269 0.653 -0.107 -0.035 0.013 0.016 0.027 110.57117 -0.00017 ... 4.233 49.783 52.962 20.042 23.515 4.464 9.108 4.488 1.092 0.721 0.594 0.002 0.002 0.001 0.005 52.56910 0.00010 ... 4.023 11.577 51.550 -1.435 9.123 1.532 4.004 0.179 0.838 0.773 0.049 -0.012 0.042 -0.030 -0.018 57.75571 0.00021 ... 0.134 40.832 -1.248 24.415 11.318 3.005 0.603 8.685 0.250 -0.113 0.599 0.014 -0.039 0.029 0.031 110.32431 -0.00019 ... 4.157 52.410 50.303 22.980 20.441 4.537 4.608 8.864 1.088 0.660 0.647 0.002 0.003 -0.001 0.013 52.80651 -0.00109 ... 1.059 50.667 7.362 12.036 0.916 4.152 0.005 4.322 0.661 -0.020 0.687 0.033 -0.021 0.003 -0.013 53.67518 0.00129 ... 3.084 -0.124 43.669 9.044 20.327 0.350 4.646 0.166 0.394 0.681 -0.110 -0.030 0.025 -0.003 0.020 106.48106 -0.00044 ... 4.144 50.542 51.031 21.079 21.243 4.502 4.651 4.488 1.055 0.661 0.577 0.003 0.004 0.000 0.007 52.11969 0.00046 ... 3.566 40.839 39.078 -4.726 -5.486 3.904 1.530 1.995 1.185 0.497 0.478 0.027 0.030 -0.041 -0.039 54.58790 0.00095 ... 0.597 9.638 11.706 26.004 27.137 0.560 3.123 2.532 -0.161 0.156 0.110 -0.024 -0.026 0.041 0.046 106.70714 0.00097 ... 4.163 50.477 50.784 21.278 21.651 4.465 4.652 4.527 1.024 0.653 0.588 0.003 0.004 0.001 0.007 53.01182 -0.00125 ... 3.692 4.781 49.388 3.022 14.559 0.870 4.404 -0.005 0.621 0.744 -0.051 -0.022 0.035 -0.018 0.004 53.64666 0.00146 ... 0.508 45.964 1.666 17.860 6.907 3.576 0.211 4.536 0.436 -0.102 0.647 0.026 -0.031 0.019 0.002 106.65751 -0.00075 ... 4.200 50.745 51.054 20.882 21.466 4.446 4.615 4.531 1.056 0.641 0.596 0.003 0.003 0.001 0.006 52.30105 -0.00037 ... 2.177 51.432 20.299 3.407 -5.120 4.472 0.260 3.590 0.987 0.182 0.677 0.038 0.001 -0.020 -0.031 54.52315 0.00030 ... 2.028 -1.614 31.397 17.017 27.565 -0.001 4.329 0.904 0.080 0.506 -0.087 -0.036 0.002 0.020 0.037 106.82362 -0.00066 ... 4.205 49.818 51.696 20.424 22.445 4.471 4.589 4.494 1.067 0.688 0.590 0.002 0.003 0.000 0.006 52.38214 0.00038 ... 4.144 25.089 50.021 -5.641 0.849 2.694 2.987 0.705 1.093 0.711 0.236 0.007 0.043 -0.041 -0.027 54.32540 -0.00004 ... 0.024 26.077 0.203 27.709 19.955 1.814 1.626 3.762 -0.029 -0.056 0.383 -0.005 -0.040 0.041 0.034 106.70717 -0.00003 ... 4.168 51.167 50.224 22.068 20.804 4.508 4.614 4.467 1.064 0.655 0.619 0.002 0.003 0.000 0.006 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 5: Chi-squared = 0.0000124873 ALAMDA = 0.10E-07 Constants (value,error,change): R( 6, 1) = 1.00125 +- 0.00035 -0.000021 R( 2, 1) = 1.34368 +- 0.00052 0.000211 R( 3, 2) = 1.32872 +- 0.00056 -0.000068 R( 5, 1) = 1.35208 +- 0.00048 -0.000085 R( 4, 3) = 1.40928 +- 0.00051 -0.000088 R( 7, 3) = 1.07558 +- 0.00033 0.000328 R( 8, 4) = 1.07367 +- 0.00031 0.000045 R( 9, 5) = 1.07443 +- 0.00041 0.000021 A( 3, 2, 1) = 104.16077 +- 0.02889 -0.013508 A( 4, 3, 2) = 111.89977 +- 0.03574 0.014498 A( 5, 1, 2) = 113.21495 +- 0.04008 0.001089 A( 6, 1, 2) = 118.94982 +- 0.10797 0.041723 A( 7, 3, 2) = 119.47118 +- 0.13506 0.065637 A( 8, 4, 3) = 128.28617 +- 0.12964 0.016329 A( 9, 5, 1) = 121.79480 +- 0.10811 0.006599 ------------------------------------------------------------------------------ ITERATION 6 ------------------------------------------------------------------------------ Isot.species 1: A = 9697.78612 B = 9492.92082 C = 4797.12999 I.a = 52.11282 I.b = 53.23746 I.c = 105.35028 Isot.species 2: A = 9536.94194 B = 8925.96098 C = 4610.67103 I.a = 52.99173 I.b = 56.61900 I.c = 109.61073 Isot.species 3: A = 9513.62638 B = 8845.60313 C = 4583.73066 I.a = 53.12160 I.b = 57.13336 I.c = 110.25495 Isot.species 4: A = 9648.13372 B = 8684.93165 C = 4570.61491 I.a = 52.38101 I.b = 58.19033 I.c = 110.57134 Isot.species 5: A = 9613.62980 B = 8750.31935 C = 4580.84098 I.a = 52.56901 I.b = 57.75549 I.c = 110.32450 Isot.species 6: A = 9570.19306 B = 9415.73224 C = 4746.16717 I.a = 52.80761 I.b = 53.67389 I.c = 106.48150 Isot.species 7: A = 9696.59370 B = 9258.23771 C = 4736.17346 I.a = 52.11923 I.b = 54.58696 I.c = 106.70619 Isot.species 8: A = 9533.10154 B = 9420.77024 C = 4738.30151 I.a = 53.01307 I.b = 53.64519 I.c = 106.65826 Isot.species 9: A = 9662.81405 B = 9269.12402 C = 4730.93782 I.a = 52.30143 I.b = 54.52284 I.c = 106.82428 Isot.species 10: A = 9647.99557 B = 9302.80625 C = 4736.12855 I.a = 52.38176 I.b = 54.32544 I.c = 106.70720 I.obs, I.obs-calc and derivatives: 52.11380 0.00098 ... 3.391 43.106 36.508 -3.953 -5.986 4.063 1.293 2.245 1.175 0.450 0.516 0.030 0.026 -0.039 -0.039 53.23747 0.00001 ... 0.784 6.759 13.761 24.809 27.209 0.417 3.332 2.256 -0.137 0.200 0.069 -0.027 -0.023 0.039 0.046 105.35053 0.00024 ... 4.175 49.864 50.269 20.856 21.222 4.479 4.625 4.501 1.039 0.651 0.585 0.003 0.003 0.000 0.007 52.99177 0.00004 ... 0.078 34.352 -1.399 23.777 14.987 2.572 0.929 4.254 0.109 -0.111 0.491 0.017 -0.040 0.035 0.023 56.61949 0.00048 ... 8.144 16.762 53.172 -2.463 6.303 1.952 3.747 0.224 0.959 0.782 0.078 -0.011 0.044 -0.035 -0.015 109.61025 -0.00048 ... 8.222 51.114 51.772 21.314 21.290 4.523 4.676 4.478 1.069 0.671 0.569 0.005 0.004 0.000 0.008 53.12118 -0.00042 ... 2.218 -1.755 32.925 15.877 25.230 0.025 4.456 0.740 0.110 0.518 -0.101 -0.035 0.013 0.016 0.035 57.13386 0.00050 ... 2.004 53.350 18.779 5.060 -3.509 8.796 0.152 3.820 0.962 0.115 0.706 0.039 -0.006 -0.015 -0.029 110.25446 -0.00049 ... 4.223 51.595 51.704 20.938 21.722 8.821 4.608 4.560 1.071 0.633 0.606 0.004 0.007 0.002 0.006 52.38087 -0.00015 ... 1.550 51.690 12.699 8.110 -2.293 4.365 0.072 4.070 0.823 0.068 0.701 0.037 -0.011 -0.015 -0.022 58.19049 0.00017 ... 2.682 -1.907 40.262 11.933 25.808 0.099 9.036 0.418 0.269 0.653 -0.107 -0.035 0.013 0.016 0.027 110.57117 -0.00017 ... 4.233 49.783 52.962 20.042 23.515 4.464 9.108 4.488 1.092 0.721 0.594 0.002 0.002 0.001 0.005 52.56910 0.00009 ... 4.023 11.577 51.550 -1.435 9.123 1.532 4.004 0.179 0.838 0.773 0.049 -0.012 0.042 -0.030 -0.018 57.75571 0.00021 ... 0.134 40.832 -1.248 24.415 11.318 3.005 0.603 8.685 0.250 -0.113 0.599 0.014 -0.039 0.029 0.031 110.32431 -0.00019 ... 4.157 52.410 50.303 22.980 20.441 4.537 4.608 8.864 1.088 0.660 0.647 0.002 0.003 -0.001 0.013 52.80651 -0.00110 ... 1.059 50.667 7.362 12.036 0.916 4.152 0.005 4.322 0.661 -0.020 0.687 0.033 -0.021 0.003 -0.013 53.67518 0.00129 ... 3.084 -0.124 43.670 9.043 20.327 0.350 4.646 0.166 0.394 0.681 -0.110 -0.030 0.025 -0.003 0.020 106.48106 -0.00044 ... 4.144 50.542 51.031 21.079 21.243 4.502 4.651 4.488 1.055 0.661 0.577 0.003 0.004 0.000 0.007 52.11969 0.00046 ... 3.566 40.839 39.078 -4.726 -5.486 3.904 1.530 1.995 1.185 0.497 0.478 0.027 0.030 -0.041 -0.039 54.58790 0.00094 ... 0.597 9.638 11.706 26.004 27.137 0.560 3.123 2.532 -0.161 0.156 0.110 -0.024 -0.026 0.041 0.046 106.70714 0.00096 ... 4.163 50.477 50.784 21.278 21.651 4.465 4.652 4.527 1.024 0.653 0.588 0.003 0.004 0.001 0.007 53.01182 -0.00125 ... 3.692 4.780 49.388 3.022 14.559 0.870 4.404 -0.005 0.621 0.744 -0.051 -0.022 0.035 -0.018 0.004 53.64666 0.00147 ... 0.508 45.965 1.666 17.859 6.907 3.576 0.211 4.536 0.436 -0.102 0.647 0.026 -0.031 0.019 0.002 106.65751 -0.00075 ... 4.200 50.745 51.054 20.882 21.466 4.446 4.615 4.531 1.056 0.641 0.596 0.003 0.003 0.001 0.006 52.30105 -0.00038 ... 2.177 51.432 20.299 3.407 -5.120 4.472 0.260 3.590 0.987 0.182 0.677 0.038 0.001 -0.020 -0.031 54.52315 0.00030 ... 2.028 -1.614 31.397 17.017 27.565 -0.001 4.329 0.904 0.080 0.506 -0.087 -0.036 0.002 0.020 0.037 106.82362 -0.00066 ... 4.205 49.818 51.696 20.424 22.445 4.471 4.589 4.494 1.067 0.688 0.590 0.002 0.003 0.000 0.006 52.38214 0.00037 ... 4.144 25.089 50.021 -5.641 0.849 2.694 2.987 0.705 1.093 0.711 0.236 0.007 0.043 -0.041 -0.027 54.32540 -0.00003 ... 0.024 26.077 0.203 27.709 19.955 1.814 1.626 3.762 -0.029 -0.056 0.383 -0.005 -0.040 0.041 0.034 106.70717 -0.00003 ... 4.168 51.167 50.223 22.068 20.803 4.508 4.614 4.467 1.064 0.655 0.619 0.002 0.003 0.000 0.006 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 6: Chi-squared = 0.0000124847 ALAMDA = 0.10E-08 Constants (value,error,change): R( 6, 1) = 1.00125 +- 0.00035 0.000000 R( 2, 1) = 1.34368 +- 0.00052 0.000002 R( 3, 2) = 1.32872 +- 0.00056 0.000004 R( 5, 1) = 1.35208 +- 0.00048 -0.000002 R( 4, 3) = 1.40928 +- 0.00051 -0.000004 R( 7, 3) = 1.07558 +- 0.00033 0.000001 R( 8, 4) = 1.07367 +- 0.00031 0.000001 R( 9, 5) = 1.07443 +- 0.00041 0.000000 A( 3, 2, 1) = 104.16046 +- 0.02892 -0.000319 A( 4, 3, 2) = 111.89985 +- 0.03578 0.000087 A( 5, 1, 2) = 113.21507 +- 0.04014 0.000121 A( 6, 1, 2) = 118.95021 +- 0.10836 0.000392 A( 7, 3, 2) = 119.47082 +- 0.13542 -0.000365 A( 8, 4, 3) = 128.28604 +- 0.12981 -0.000134 A( 9, 5, 1) = 121.79500 +- 0.10839 0.000197 ------------------------------------------------------------------------------ ITERATION 7 ------------------------------------------------------------------------------ Isot.species 1: A = 9697.78612 B = 9492.92082 C = 4797.12999 I.a = 52.11282 I.b = 53.23746 I.c = 105.35028 Isot.species 2: A = 9536.94194 B = 8925.96098 C = 4610.67103 I.a = 52.99173 I.b = 56.61900 I.c = 109.61073 Isot.species 3: A = 9513.62639 B = 8845.60312 C = 4583.73067 I.a = 53.12160 I.b = 57.13336 I.c = 110.25495 Isot.species 4: A = 9648.13372 B = 8684.93165 C = 4570.61491 I.a = 52.38101 I.b = 58.19033 I.c = 110.57134 Isot.species 5: A = 9613.62980 B = 8750.31936 C = 4580.84098 I.a = 52.56901 I.b = 57.75549 I.c = 110.32450 Isot.species 6: A = 9570.19306 B = 9415.73224 C = 4746.16717 I.a = 52.80761 I.b = 53.67389 I.c = 106.48150 Isot.species 7: A = 9696.59369 B = 9258.23769 C = 4736.17345 I.a = 52.11923 I.b = 54.58696 I.c = 106.70619 Isot.species 8: A = 9533.10153 B = 9420.77026 C = 4738.30151 I.a = 53.01307 I.b = 53.64519 I.c = 106.65826 Isot.species 9: A = 9662.81405 B = 9269.12403 C = 4730.93782 I.a = 52.30143 I.b = 54.52284 I.c = 106.82428 Isot.species 10: A = 9647.99557 B = 9302.80626 C = 4736.12855 I.a = 52.38176 I.b = 54.32544 I.c = 106.70720 I.obs, I.obs-calc and derivatives: 52.11380 0.00098 ... 3.391 43.106 36.508 -3.953 -5.986 4.063 1.293 2.245 1.175 0.450 0.516 0.030 0.026 -0.039 -0.039 53.23747 0.00001 ... 0.784 6.759 13.761 24.809 27.209 0.417 3.332 2.256 -0.137 0.200 0.069 -0.027 -0.023 0.039 0.046 105.35053 0.00024 ... 4.175 49.864 50.269 20.856 21.222 4.479 4.625 4.501 1.039 0.651 0.585 0.003 0.003 0.000 0.007 52.99177 0.00004 ... 0.078 34.352 -1.399 23.777 14.987 2.572 0.929 4.254 0.109 -0.111 0.491 0.017 -0.040 0.035 0.023 56.61949 0.00048 ... 8.144 16.762 53.172 -2.463 6.303 1.952 3.747 0.224 0.959 0.782 0.078 -0.011 0.044 -0.035 -0.015 109.61025 -0.00048 ... 8.222 51.114 51.772 21.314 21.290 4.523 4.676 4.478 1.069 0.671 0.569 0.005 0.004 0.000 0.008 53.12118 -0.00042 ... 2.218 -1.755 32.925 15.877 25.230 0.025 4.456 0.740 0.110 0.518 -0.101 -0.035 0.013 0.016 0.035 57.13386 0.00050 ... 2.004 53.350 18.779 5.060 -3.509 8.796 0.152 3.820 0.962 0.115 0.706 0.039 -0.006 -0.015 -0.029 110.25446 -0.00049 ... 4.223 51.595 51.704 20.938 21.722 8.821 4.608 4.560 1.071 0.633 0.606 0.004 0.007 0.002 0.006 52.38087 -0.00015 ... 1.550 51.690 12.699 8.110 -2.293 4.365 0.072 4.070 0.823 0.068 0.701 0.037 -0.011 -0.015 -0.022 58.19049 0.00017 ... 2.682 -1.907 40.262 11.933 25.808 0.099 9.036 0.418 0.269 0.653 -0.107 -0.035 0.013 0.016 0.027 110.57117 -0.00017 ... 4.233 49.783 52.962 20.042 23.515 4.464 9.108 4.488 1.092 0.721 0.594 0.002 0.002 0.001 0.005 52.56910 0.00009 ... 4.023 11.577 51.550 -1.435 9.123 1.532 4.004 0.179 0.838 0.773 0.049 -0.012 0.042 -0.030 -0.018 57.75571 0.00021 ... 0.134 40.832 -1.248 24.415 11.318 3.005 0.603 8.685 0.250 -0.113 0.599 0.014 -0.039 0.029 0.031 110.32431 -0.00019 ... 4.157 52.410 50.303 22.980 20.441 4.537 4.608 8.864 1.088 0.660 0.647 0.002 0.003 -0.001 0.013 52.80651 -0.00110 ... 1.059 50.667 7.362 12.036 0.916 4.152 0.005 4.322 0.661 -0.020 0.687 0.033 -0.021 0.003 -0.013 53.67518 0.00129 ... 3.084 -0.124 43.670 9.043 20.327 0.350 4.646 0.166 0.394 0.681 -0.110 -0.030 0.025 -0.003 0.020 106.48106 -0.00044 ... 4.144 50.542 51.031 21.079 21.243 4.502 4.651 4.488 1.055 0.661 0.577 0.003 0.004 0.000 0.007 52.11969 0.00046 ... 3.566 40.839 39.078 -4.726 -5.486 3.904 1.530 1.995 1.185 0.497 0.478 0.027 0.030 -0.041 -0.039 54.58790 0.00094 ... 0.597 9.638 11.706 26.004 27.137 0.560 3.123 2.532 -0.161 0.156 0.110 -0.024 -0.026 0.041 0.046 106.70714 0.00096 ... 4.163 50.477 50.784 21.278 21.651 4.465 4.652 4.527 1.024 0.653 0.588 0.003 0.004 0.001 0.007 53.01182 -0.00125 ... 3.692 4.780 49.388 3.022 14.559 0.870 4.404 -0.005 0.621 0.744 -0.051 -0.022 0.035 -0.018 0.004 53.64666 0.00147 ... 0.508 45.965 1.666 17.859 6.907 3.576 0.211 4.536 0.436 -0.102 0.647 0.026 -0.031 0.019 0.002 106.65751 -0.00075 ... 4.200 50.745 51.054 20.882 21.466 4.446 4.615 4.531 1.056 0.641 0.596 0.003 0.003 0.001 0.006 52.30105 -0.00038 ... 2.177 51.432 20.299 3.407 -5.120 4.472 0.260 3.590 0.987 0.182 0.677 0.038 0.001 -0.020 -0.031 54.52315 0.00030 ... 2.028 -1.614 31.397 17.017 27.565 -0.001 4.329 0.904 0.080 0.506 -0.087 -0.036 0.002 0.020 0.037 106.82362 -0.00066 ... 4.205 49.818 51.696 20.424 22.445 4.471 4.589 4.494 1.067 0.688 0.590 0.002 0.003 0.000 0.006 52.38214 0.00037 ... 4.144 25.089 50.021 -5.641 0.849 2.694 2.987 0.705 1.093 0.711 0.236 0.007 0.043 -0.041 -0.027 54.32540 -0.00003 ... 0.024 26.077 0.203 27.709 19.955 1.814 1.626 3.762 -0.029 -0.056 0.383 -0.005 -0.040 0.041 0.034 106.70717 -0.00003 ... 4.168 51.167 50.223 22.068 20.803 4.508 4.614 4.467 1.064 0.655 0.619 0.002 0.003 0.000 0.006 ______________________________________________________________________________ after: 7 iterations, ALAMDA= 0.10E-09 FINAL RESULTS OF LEAST SQUARES FIT: R( 6, 1) = 1.001246 +- 0.000348 N1-H 1.0014 R( 2, 1) = 1.343679 +- 0.000517 N1-N2 1.3431 R( 3, 2) = 1.328724 +- 0.000565 N2=C3 1.3286 R( 5, 1) = 1.352075 +- 0.000480 N1-C5 1.3523 R( 4, 3) = 1.409276 +- 0.000507 C3-C4 1.4093 R( 7, 3) = 1.075579 +- 0.000326 C3-H 1.0755 R( 8, 4) = 1.073673 +- 0.000311 C4-H 1.0736 R( 9, 5) = 1.074432 +- 0.000406 C5-H 1.0740 A( 3, 2, 1) = 104.160449 +- 0.028929 N1-N2-C3 104.18 A( 4, 3, 2) = 111.899856 +- 0.035787 N1-C3-C4 111.90 A( 5, 1, 2) = 113.215072 +- 0.040142 N2-N1-C5 113.24 A( 6, 1, 2) = 118.950207 +- 0.108361 H-N1-N2 118.97 A( 7, 3, 2) = 119.470803 +- 0.135422 N2-C3-H 119.49 A( 8, 4, 3) = 128.286033 +- 0.129815 C3-C4-H 128.32 A( 9, 5, 1) = 121.795003 +- 0.108391 N1-C5-H 121.84 D( 4, 3, 2, 1) = [ 0.000000 ] FIXED D( 5, 1, 2, 3) = [ 0.000000 ] FIXED Chi-squared = 0.0000124847 Deviation of fit = 0.000912 Ni Axis Iobs Icalc Io-c Bobs Bcalc Bo-c 1 a 52.11380 52.11282 0.00098 9697.6042 9697.7861 -0.1820 1 b 53.23747 53.23746 0.00001 9492.9188 9492.9208 -0.0020 1 c 105.35053 105.35028 0.00024 4797.1189 4797.1300 -0.0111 2 a 52.99177 52.99173 0.00004 9536.9348 9536.9419 -0.0072 2 b 56.61949 56.61900 0.00048 8925.8849 8925.9610 -0.0761 2 c 109.61025 109.61073 -0.00048 4610.6911 4610.6710 0.0200 3 a 53.12118 53.12160 -0.00042 9513.7012 9513.6264 0.0748 3 b 57.13386 57.13336 0.00050 8845.5258 8845.6031 -0.0774 3 c 110.25446 110.25495 -0.00049 4583.7510 4583.7307 0.0203 4 a 52.38087 52.38101 -0.00015 9648.1607 9648.1337 0.0270 4 b 58.19049 58.19033 0.00017 8684.9070 8684.9317 -0.0247 4 c 110.57117 110.57134 -0.00017 4570.6219 4570.6149 0.0070 5 a 52.56910 52.56901 0.00009 9613.6130 9613.6298 -0.0168 5 b 57.75571 57.75549 0.00021 8750.2869 8750.3194 -0.0324 5 c 110.32431 110.32450 -0.00019 4580.8491 4580.8410 0.0081 6 a 52.80651 52.80761 -0.00110 9570.3920 9570.1931 0.1990 6 b 53.67518 53.67389 0.00129 9415.5058 9415.7322 -0.2265 6 c 106.48106 106.48150 -0.00044 4746.1869 4746.1672 0.0198 7 a 52.11969 52.11923 0.00046 9696.5090 9696.5937 -0.0847 7 b 54.58790 54.58696 0.00094 9258.0779 9258.2377 -0.1598 7 c 106.70714 106.70619 0.00096 4736.1310 4736.1735 -0.0424 8 a 53.01182 53.01307 -0.00125 9533.3271 9533.1015 0.2256 8 b 53.64666 53.64519 0.00147 9420.5130 9420.7703 -0.2573 8 c 106.65751 106.65826 -0.00075 4738.3349 4738.3015 0.0334 9 a 52.30105 52.30143 -0.00038 9662.8840 9662.8141 0.0699 9 b 54.52315 54.52284 0.00030 9269.0722 9269.1240 -0.0518 9 c 106.82362 106.82428 -0.00066 4730.9670 4730.9378 0.0291 10 a 52.38214 52.38176 0.00037 9647.9267 9647.9956 -0.0688 10 b 54.32540 54.32544 -0.00003 9302.8119 9302.8063 0.0056 10 c 106.70717 106.70720 -0.00003 4736.1300 4736.1285 0.0015 Correlation coefficients: 1 2 3 4 5 6 7 8 1: R( 6, 1) 1.000 2: R( 2, 1) -0.548 1.000 3: R( 3, 2) 0.445 -0.400 1.000 4: R( 5, 1) -0.442 -0.161 -0.276 1.000 5: R( 4, 3) 0.010 -0.165 -0.294 -0.059 1.000 6: R( 7, 3) -0.154 0.429 -0.494 0.048 -0.401 1.000 7: R( 8, 4) -0.123 0.025 0.308 0.392 -0.122 -0.168 1.000 8: R( 9, 5) -0.193 0.368 -0.054 0.007 0.331 -0.085 0.075 1.000 9: A( 3, 2, 1) -0.378 -0.305 -0.419 0.602 0.574 -0.319 -0.009 0.034 10: A( 4, 3, 2) -0.132 0.540 -0.555 -0.154 -0.457 0.819 -0.396 -0.125 11: A( 5, 1, 2) 0.823 -0.624 0.563 -0.504 -0.179 -0.150 -0.155 -0.457 12: A( 6, 1, 2) -0.023 -0.320 -0.081 0.440 0.083 0.042 0.061 -0.021 13: A( 7, 3, 2) 0.064 -0.017 -0.402 0.054 0.475 -0.077 0.033 0.022 14: A( 8, 4, 3) 0.000 0.077 -0.134 -0.124 -0.403 0.141 -0.474 -0.099 15: A( 9, 5, 1) 0.187 -0.233 0.132 -0.354 -0.119 -0.020 -0.129 -0.740 9 10 11 12 13 14 15 9: A( 3, 2, 1) 1.000 10: A( 4, 3, 2) -0.438 1.000 11: A( 5, 1, 2) -0.488 -0.085 1.000 12: A( 6, 1, 2) 0.256 -0.047 -0.080 1.000 13: A( 7, 3, 2) 0.208 -0.030 0.002 0.097 1.000 14: A( 8, 4, 3) -0.076 0.393 0.051 -0.082 0.061 1.000 15: A( 9, 5, 1) -0.086 0.023 0.414 0.086 -0.024 -0.006 1.000 ______________________________________________________________________________ Final principal coordinates of parent: ATOM NO. A B C MASS 1 -0.412017 -0.990682 0.000000 14.0030744 2 -1.168553 0.119781 0.000000 14.0030744 3 -0.286834 1.113802 0.000000 12.0000000 4 1.040175 0.639347 0.000000 12.0000000 5 0.914987 -0.731518 0.000000 12.0000000 6 -0.863207 -1.884506 0.000000 1.0078250 7 -0.636218 2.131054 0.000000 1.0078250 8 1.950302 1.208944 0.000000 1.0078250 9 1.645630 -1.519278 0.000000 1.0078250 Principal coordinates and estimated uncertainties: ATOM NO. A dA B dB C dC 1 -0.41202 0.00044 -0.99068 0.00035 0.00000 0.00000 2 -1.16855 0.00022 0.11978 0.00043 0.00000 0.00000 3 -0.28683 0.00048 1.11380 0.00033 0.00000 0.00000 4 1.04017 0.00032 0.63935 0.00052 0.00000 0.00000 5 0.91499 0.00035 -0.73152 0.00047 0.00000 0.00000 6 -0.86321 0.00140 -1.88451 0.00076 0.00000 0.00000 7 -0.63622 0.00219 2.13105 0.00076 0.00000 0.00000 8 1.95030 0.00094 1.20894 0.00167 0.00000 0.00000 9 1.64563 0.00099 -1.51928 0.00120 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 ______________________________________________________________________________