____________________________________________________________________________ | | | STRFIT - General structure fitting program using CART definitions | |____________________________________________________________________________| version 8a.X.2016 Zbigniew KISIEL ______________________________________________________________________________ CAMPHOR, standard bond type declaration starting at the oxygen ______________________________________________________________________________ ! ! CH bonds from [MP2+(1/4)(MP2-HF)]/6-31G** rounded to nearest 0.001A ! NUMBER OF ATOMS = 27 NO NA NB NC NO.NA NO.NA.NB NO.NA.NB.NC MASS 1 0 0 0 0.000000 0.000000 0.000000 15.9949150 2 1 0 0 1.225510 0.000000 0.000000 12.0000000 3 2 1 0 1.527410 126.634000 0.000000 12.0000000 4 2 1 3 1.535990 126.648000 -179.703000 12.0000000 5 3 2 1 1.513010 113.903000 16.919000 12.0000000 6 4 2 5 1.537890 101.432000 -13.656000 12.0000000 7 3 2 1 1.557260 100.279000 145.912000 12.0000000 8 3 2 4 1.555860 103.308000 70.849000 12.0000000 9 6 4 2 1.542350 106.544000 -72.288000 12.0000000 10 7 3 5 1.529750 114.152000 -63.350000 12.0000000 11 7 3 5 1.532870 112.976000 60.464000 12.0000000 12 5 3 7 1.091000 109.923000 -175.885000 1.0078250 13 5 3 7 1.092000 111.058000 -57.139000 1.0078250 14 5 3 7 1.091000 111.020000 63.929000 1.0078250 15 6 7 3 1.094000 114.822000 179.918000 1.0078250 16 4 2 1 1.093000 109.684000 -60.094000 1.0078250 17 4 2 1 1.093000 110.784000 58.298000 1.0078250 18 9 8 3 1.092000 111.577000 -117.360000 1.0078250 19 9 8 3 1.092000 112.432000 122.331000 1.0078250 20 8 9 6 1.093000 112.976000 -118.360000 1.0078250 21 8 9 6 1.093000 111.963000 120.812000 1.0078250 22 10 7 3 1.093000 109.716000 -172.169000 1.0078250 23 10 7 3 1.092000 110.291000 69.501000 1.0078250 24 10 7 3 1.089000 113.430000 -51.530000 1.0078250 25 11 7 3 1.092000 110.113000 -73.539000 1.0078250 26 11 7 3 1.091000 110.221000 167.908000 1.0078250 27 11 7 3 1.091000 113.378000 46.667000 1.0078250 ! ! Parameters in order of tabulation ! TOTAL NUMBER OF PARAMETERS: 29 Parameters to be fitted: ------------------------ R( 3, 2) = 1.538488 R( 8, 3) = 1.549294 R( 7, 3) = 1.523953 R( 5, 3) = 1.523712 R( 4, 2) = 1.528234 R( 2, 1) = 1.212979 R( 6, 4) = 1.533029 R( 9, 6) = 1.540867 R(11, 7) = 1.543883 R(10, 7) = 1.532198 A( 8, 3, 2) = 102.322054 A( 7, 3, 2) = 100.682338 A( 5, 3, 2) = 113.084979 A( 3, 2, 1) = 127.009148 , and at 1 more atom(s): 4 A( 6, 4, 2) = 101.543810 A( 9, 6, 4) = 106.640960 A(11, 7, 3) = 113.115642 A(10, 7, 3) = 114.015760 D( 5, 3, 2, 1) = 16.096833 D( 6, 4, 2, 5) = -13.576044 D( 7, 3, 2, 1) = 145.750300 D( 8, 3, 2, 4) = 72.384581 D( 9, 6, 4, 2) = -72.426241 D(10, 7, 3, 5) = -63.008605 D(11, 7, 3, 5) = 60.012729 c_a = 0.086300 c_b = 0.133109 c_c = 0.119445 Fixed parameters: ----------------- D( 4, 2, 1, 3) = -180.000000 ! !----------------------------------------------------------------------- ! ! Constants for the parent and for all ten singly substituted 13C ! isotopomers ! !----------------------------------------------------------------------- NO OF CONSTANTS IN INPUT: 36 A = 1446.96873 B = 1183.36717 C = 1097.10104 Isotopic species 2: A = 1444.70200 B = 1182.39433 C = 1096.42637 Isotopic species 3: A = 1445.85300 B = 1180.46592 C = 1094.81120 Isotopic species 4: A = 1446.69740 B = 1177.98790 C = 1092.57079 Isotopic species 5: A = 1439.44710 B = 1180.99896 C = 1092.42314 Isotopic species 6: A = 1434.57410 B = 1176.06982 C = 1096.21741 Isotopic species 7: A = 1435.85840 B = 1178.83914 C = 1091.70696 Isotopic species 8: A = 1431.91870 B = 1179.95190 C = 1088.51886 Isotopic species 9: A = 1429.75480 B = 1173.91628 C = 1092.45253 Isotopic species 10: A = 1427.70850 B = 1179.44550 C = 1087.85860 Isotopic species 11: A = 1445.20400 B = 1168.66524 C = 1083.55456 Isotopic species 12: A = 1446.25350 B = 1148.66676 C = 1067.25809 ! ! 5.C GAMESS = 3.C STF = 1.C IUPAC ! ISOTOPIC SPECIES 2, changes from parent species: atom no.,parameter no.,value 3 4 13.0033548 ! ! 6.C GAMESS = 7.C STF = 7.C IUPAC ! ISOTOPIC SPECIES 3, changes from parent species: atom no.,parameter no.,value 7 4 13.0033548 ! ! 7.C GAMESS = 2.C STF = 2.C IUPAC ! ISOTOPIC SPECIES 4, changes from parent species: atom no.,parameter no.,value 2 4 13.0033548 ! ! 10.C GAMESS = 6.C STF = 4.C IUPAC ! ISOTOPIC SPECIES 5, changes from parent species: atom no.,parameter no.,value 6 4 13.0033548 ! ! 16.C GAMESS = 8.C STF = 6.C IUPAC ! ISOTOPIC SPECIES 6, changes from parent species: atom no.,parameter no.,value 8 4 13.0033548 ! ! 9.C GAMESS = 4.C STF = 3.C IUPAC ! ISOTOPIC SPECIES 7, changes from parent species: atom no.,parameter no.,value 4 4 13.0033548 ! ! 17.C GAMESS = 9.C STF = 5.C IUPAC ! ISOTOPIC SPECIES 8, changes from parent species: atom no.,parameter no.,value 9 4 13.0033548 ! ! 13.C GAMESS =11.C STF = 8.C IUPAC ! ISOTOPIC SPECIES 9, changes from parent species: atom no.,parameter no.,value 11 4 13.0033548 ! ! 1.C GAMESS = 5.C STF =10.C IUPAC ! ISOTOPIC SPECIES 10, changes from parent species: atom no.,parameter no.,value 5 4 13.0033548 ! ! 12.C GAMESS =10.C STF = 9.C IUPAC ! ISOTOPIC SPECIES 11, changes from parent species: atom no.,parameter no.,value 10 4 13.0033548 ! ! 18.O = atom 1 ! ISOTOPIC SPECIES 12, changes from parent species: atom no.,parameter no.,value 1 4 17.9991315 ------------------------------------------------------------------------------ ITERATION 0 ------------------------------------------------------------------------------ Isot.species 1: A = 1446.98650 B = 1183.37452 C = 1097.10911 I.a = 349.26311 I.b = 427.06599 I.c = 460.64608 incr. from c.a = 1.60911 c.b = 2.74193 c.c = 2.55648 Isot.species 2: A = 1444.71404 B = 1182.39123 C = 1096.42037 I.a = 349.81249 I.b = 427.42114 I.c = 460.93545 incr. from c.a = 1.61037 c.b = 2.74308 c.c = 2.55728 Isot.species 3: A = 1445.84986 B = 1180.46582 C = 1094.81380 I.a = 349.53768 I.b = 428.11829 I.c = 461.61184 incr. from c.a = 1.60974 c.b = 2.74531 c.c = 2.55916 Isot.species 4: A = 1446.68063 B = 1177.98369 C = 1092.57271 I.a = 349.33696 I.b = 429.02038 I.c = 462.55870 incr. from c.a = 1.60928 c.b = 2.74822 c.c = 2.56180 Isot.species 5: A = 1439.44864 B = 1181.00144 C = 1092.42323 I.a = 351.09208 I.b = 427.92413 I.c = 462.62199 incr. from c.a = 1.61335 c.b = 2.74471 c.c = 2.56193 Isot.species 6: A = 1434.57621 B = 1176.06927 C = 1096.21146 I.a = 352.28453 I.b = 429.71874 I.c = 461.02329 incr. from c.a = 1.61607 c.b = 2.75055 c.c = 2.55745 Isot.species 7: A = 1435.86287 B = 1178.83644 C = 1091.70724 I.a = 351.96886 I.b = 428.71003 I.c = 462.92540 incr. from c.a = 1.61538 c.b = 2.74734 c.c = 2.56266 Isot.species 8: A = 1431.91585 B = 1179.95057 C = 1088.51962 I.a = 352.93904 I.b = 428.30524 I.c = 464.28103 incr. from c.a = 1.61763 c.b = 2.74602 c.c = 2.56641 Isot.species 9: A = 1429.74591 B = 1173.92071 C = 1092.45581 I.a = 353.47470 I.b = 430.50523 I.c = 462.60819 incr. from c.a = 1.61885 c.b = 2.75331 c.c = 2.56157 Isot.species 10: A = 1427.71981 B = 1179.44563 C = 1087.85377 I.a = 353.97632 I.b = 428.48860 I.c = 464.56520 incr. from c.a = 1.61999 c.b = 2.74683 c.c = 2.56702 Isot.species 11: A = 1445.20871 B = 1168.66422 C = 1083.55661 I.a = 349.69275 I.b = 432.44159 I.c = 466.40757 incr. from c.a = 1.61016 c.b = 2.75909 c.c = 2.57246 Isot.species 12: A = 1446.23499 B = 1148.66679 C = 1067.25773 I.a = 349.44460 I.b = 439.97007 I.c = 473.53043 incr. from c.a = 1.60958 c.b = 2.78313 c.c = 2.59206 I.obs, I.obs-calc and derivatives: 349.26740 0.00429 ... 80.635 45.870 32.354 51.283 102.247 2.011 -2.303 39.585 63.966 6.708 0.204 -0.075 0.694 -4.417 1.825 -0.161 0.166 -0.250 -1.397 -1.956 -2.249 0.607 -0.993 0.451 -0.114 18.645 0.000 0.000 427.06864 0.00265 ... 86.928 33.398 124.917 20.786 21.041 77.915 42.395 24.400 42.811 66.377 0.558 0.500 -0.274 -0.045 0.287 0.582 1.070 0.724 -0.367 0.650 0.996 0.748 0.122 -0.245 0.293 0.000 20.599 0.000 460.64947 0.00339 ... 128.170 13.603 81.663 48.265 97.768 79.979 35.475 15.940 15.994 69.091 -0.215 2.801 0.700 -4.474 2.439 0.380 0.211 0.708 -0.758 -1.161 -0.822 -0.199 -1.294 0.282 -0.974 0.000 0.000 21.403 349.81540 0.00291 ... 81.349 45.875 32.503 51.094 102.491 1.946 -2.460 39.521 64.004 6.728 0.202 -0.082 0.694 -4.437 1.829 -0.163 0.167 -0.248 -1.394 -1.957 -2.247 0.604 -0.995 0.451 -0.112 18.660 0.000 0.000 427.42002 -0.00112 ... 86.322 33.713 125.417 20.290 20.685 77.931 42.710 24.759 43.355 66.254 0.554 0.486 -0.274 -0.007 0.284 0.583 1.070 0.731 -0.367 0.640 0.980 0.743 0.119 -0.246 0.289 0.000 20.606 0.001 460.93292 -0.00252 ... 128.638 13.304 81.661 48.697 98.683 79.880 35.325 15.491 15.485 69.144 -0.212 2.800 0.697 -4.527 2.454 0.380 0.217 0.707 -0.754 -1.148 -0.794 -0.198 -1.295 0.280 -0.967 0.000 0.001 21.408 349.53692 -0.00076 ... 80.379 46.017 32.152 51.293 102.405 2.131 -1.913 39.780 63.788 6.712 0.209 -0.082 0.699 -4.406 1.830 -0.154 0.158 -0.256 -1.403 -1.959 -2.252 0.603 -0.996 0.441 -0.109 18.652 0.000 0.000 428.11826 -0.00004 ... 88.154 33.217 126.336 20.923 20.799 77.981 41.743 24.234 42.567 66.406 0.556 0.525 -0.275 -0.072 0.278 0.573 1.068 0.716 -0.372 0.645 0.989 0.755 0.126 -0.239 0.294 0.000 20.624 0.000 461.61293 0.00109 ... 128.462 13.752 83.186 47.983 97.447 80.132 35.175 16.097 16.253 68.763 -0.225 2.817 0.694 -4.474 2.435 0.372 0.212 0.714 -0.770 -1.177 -0.838 -0.195 -1.296 0.283 -0.974 0.000 0.000 21.425 349.33291 -0.00405 ... 80.301 45.864 32.536 51.435 102.328 2.069 -2.156 39.576 63.960 6.559 0.203 -0.083 0.692 -4.413 1.828 -0.160 0.168 -0.245 -1.401 -1.955 -2.243 0.609 -0.994 0.449 -0.114 18.647 0.000 0.000 429.01885 -0.00153 ... 88.386 33.510 125.502 20.665 21.057 77.570 42.737 24.475 42.810 66.710 0.563 0.525 -0.261 -0.014 0.285 0.586 1.078 0.726 -0.363 0.654 0.999 0.745 0.123 -0.242 0.286 0.000 20.646 0.000 462.55951 0.00081 ... 129.576 13.627 81.839 48.322 98.028 79.727 35.982 15.945 15.885 69.442 -0.206 2.824 0.710 -4.453 2.443 0.389 0.213 0.706 -0.747 -1.150 -0.811 -0.206 -1.294 0.280 -0.976 0.000 0.000 21.447 351.09245 0.00038 ... 83.358 45.755 31.973 51.033 103.238 1.778 -3.467 39.633 64.027 7.335 0.208 -0.015 0.714 -4.564 1.856 -0.171 0.163 -0.263 -1.401 -1.975 -2.298 0.611 -0.978 0.472 -0.128 18.692 0.003 0.000 427.92503 0.00090 ... 83.729 34.447 124.721 20.018 20.952 78.437 44.604 25.759 43.857 65.698 0.549 0.459 -0.281 0.059 0.306 0.589 1.055 0.733 -0.376 0.638 0.980 0.742 0.111 -0.262 0.288 0.002 20.608 0.010 462.62203 0.00004 ... 129.346 12.421 81.047 49.746 101.283 80.120 35.919 14.634 14.969 69.095 -0.206 2.804 0.688 -4.656 2.511 0.377 0.215 0.700 -0.758 -1.148 -0.802 -0.184 -1.285 0.289 -0.964 0.000 0.009 21.439 352.28505 0.00052 ... 81.073 48.676 33.003 51.381 102.467 2.026 -2.508 39.237 64.312 6.602 0.217 -0.097 0.679 -4.448 1.829 -0.162 0.169 -0.241 -1.374 -1.941 -2.271 0.643 -0.993 0.457 -0.113 18.726 0.000 0.000 429.71854 -0.00020 ... 89.551 34.011 124.426 22.788 24.069 77.871 41.513 22.405 41.277 66.504 0.607 0.486 -0.301 -0.269 0.335 0.585 1.078 0.715 -0.323 0.716 1.052 0.803 0.122 -0.244 0.317 0.000 20.645 0.020 461.02078 -0.00250 ... 126.084 15.853 82.535 46.366 94.958 80.097 36.210 17.627 17.849 68.860 -0.245 2.792 0.712 -4.281 2.396 0.377 0.203 0.722 -0.778 -1.213 -0.899 -0.224 -1.294 0.285 -0.995 0.000 0.019 21.391 351.96995 0.00110 ... 79.445 45.812 32.352 52.128 105.395 2.457 -1.296 39.652 63.917 6.160 0.207 -0.101 0.681 -4.447 1.836 -0.149 0.164 -0.241 -1.405 -1.944 -2.227 0.614 -0.996 0.438 -0.113 18.714 0.003 0.001 428.70905 -0.00098 ... 87.590 35.210 126.437 17.867 17.503 77.427 42.643 26.624 44.920 66.721 0.536 0.551 -0.228 0.091 0.217 0.565 1.071 0.737 -0.406 0.563 0.881 0.738 0.124 -0.223 0.249 0.003 20.605 0.032 462.92552 0.00012 ... 132.134 11.803 79.846 50.994 101.686 79.869 35.022 13.898 13.819 69.838 -0.179 2.847 0.687 -4.758 2.469 0.394 0.210 0.676 -0.705 -1.071 -0.749 -0.191 -1.280 0.281 -0.950 0.001 0.031 21.421 352.93834 -0.00070 ... 83.542 45.371 33.853 50.275 102.486 1.556 -3.540 41.800 64.482 7.181 0.195 -0.034 0.729 -4.484 1.843 -0.200 0.184 -0.241 -1.464 -2.071 -2.336 0.618 -1.042 0.493 -0.137 18.738 0.006 0.001 428.30476 -0.00048 ... 85.942 31.540 122.801 24.167 25.347 78.514 44.415 23.677 40.460 65.917 0.581 0.448 -0.323 -0.203 0.366 0.647 1.062 0.707 -0.317 0.754 1.121 0.753 0.120 -0.274 0.338 0.006 20.590 0.034 464.28135 0.00032 ... 126.487 15.212 81.991 45.525 96.633 80.347 37.630 19.572 18.502 68.842 -0.229 2.795 0.728 -4.371 2.483 0.403 0.190 0.717 -0.818 -1.280 -0.944 -0.209 -1.378 0.289 -1.002 0.001 0.033 21.451 353.47250 -0.00220 ... 79.829 46.399 31.930 51.267 102.671 2.387 -1.025 40.285 67.371 6.796 0.220 -0.091 0.718 -4.374 1.840 -0.139 0.148 -0.274 -1.424 -1.969 -2.261 0.596 -1.002 0.417 -0.104 18.753 0.003 0.003 430.50686 0.00163 ... 92.108 30.708 125.706 24.482 24.718 77.573 39.922 21.244 41.626 67.299 0.583 0.564 -0.301 -0.386 0.326 0.568 1.149 0.681 -0.326 0.732 1.122 0.775 0.138 -0.227 0.335 0.003 20.608 0.077 462.60958 0.00139 ... 124.383 16.432 85.806 44.128 93.254 80.113 36.461 19.134 20.826 67.967 -0.262 2.837 0.779 -4.150 2.376 0.361 0.232 0.758 -0.862 -1.281 -0.959 -0.205 -1.304 0.282 -1.071 0.002 0.074 21.366 353.97913 0.00280 ... 84.191 45.980 32.672 54.433 102.292 1.535 -3.428 39.494 63.990 7.217 0.196 -0.057 0.738 -4.467 1.817 -0.176 0.171 -0.254 -1.401 -1.973 -2.263 0.599 -0.992 0.463 -0.114 18.767 0.004 0.001 428.48865 0.00005 ... 81.596 35.887 126.817 18.477 18.004 78.342 44.884 27.455 46.091 65.372 0.530 0.430 -0.266 0.263 0.264 0.594 1.053 0.764 -0.459 0.556 0.903 0.719 0.096 -0.262 0.263 0.004 20.564 0.070 464.56314 -0.00206 ... 131.688 11.306 80.958 55.358 103.122 79.578 34.163 12.760 12.644 69.442 -0.190 2.797 0.653 -4.826 2.518 0.384 0.240 0.691 -0.695 -1.058 -0.655 -0.180 -1.290 0.271 -0.927 0.000 0.068 21.420 349.69389 0.00114 ... 78.283 46.006 31.876 51.777 103.725 2.543 -0.933 39.666 63.812 6.316 0.206 -0.120 0.649 -4.428 1.867 -0.141 0.160 -0.253 -1.392 -1.946 -2.227 0.602 -1.009 0.445 -0.096 18.651 0.007 0.000 432.44121 -0.00038 ... 90.978 33.323 127.979 19.977 19.243 77.791 40.199 24.390 43.192 70.855 0.540 0.568 -0.258 -0.073 0.241 0.546 1.070 0.761 -0.383 0.616 0.945 0.760 0.135 -0.225 0.281 0.006 20.721 0.000 466.40846 0.00088 ... 130.537 13.507 83.637 48.235 97.692 80.415 34.660 15.884 15.783 73.219 -0.222 2.817 0.671 -4.531 2.438 0.370 0.197 0.741 -0.762 -1.177 -0.848 -0.195 -1.295 0.296 -0.962 0.000 0.000 21.536 349.44013 -0.00447 ... 81.634 45.805 33.794 50.932 101.693 1.762 -3.402 39.369 64.063 6.868 0.190 -0.053 0.701 -4.429 1.806 -0.184 0.188 -0.238 -1.407 -1.969 -2.277 0.619 -0.986 0.474 -0.128 18.646 0.003 0.002 439.97008 0.00001 ... 89.628 33.609 126.314 21.399 23.032 86.936 45.056 24.433 42.363 66.878 0.584 0.528 -0.250 0.085 0.330 0.623 1.087 0.734 -0.347 0.693 1.081 0.730 0.111 -0.269 0.293 0.003 20.905 0.000 473.53027 -0.00016 ... 132.513 14.091 82.705 47.872 98.607 88.896 37.427 16.324 15.867 70.239 -0.189 2.872 0.742 -4.342 2.454 0.411 0.221 0.706 -0.733 -1.138 -0.779 -0.225 -1.298 0.271 -0.982 0.002 0.000 21.699 ------------------------------------------------------------------------------ ITERATION 1 ------------------------------------------------------------------------------ Isot.species 1: A = 1446.98617 B = 1183.37440 C = 1097.10895 I.a = 349.26319 I.b = 427.06603 I.c = 460.64615 incr. from c.a = 1.60909 c.b = 2.74194 c.c = 2.55649 Isot.species 2: A = 1444.71371 B = 1182.39112 C = 1096.42021 I.a = 349.81257 I.b = 427.42118 I.c = 460.93551 incr. from c.a = 1.61036 c.b = 2.74309 c.c = 2.55728 Isot.species 3: A = 1445.84953 B = 1180.46571 C = 1094.81364 I.a = 349.53776 I.b = 428.11833 I.c = 461.61191 incr. from c.a = 1.60973 c.b = 2.74532 c.c = 2.55917 Isot.species 4: A = 1446.68030 B = 1177.98357 C = 1092.57255 I.a = 349.33704 I.b = 429.02042 I.c = 462.55876 incr. from c.a = 1.60927 c.b = 2.74823 c.c = 2.56180 Isot.species 5: A = 1439.44831 B = 1181.00133 C = 1092.42306 I.a = 351.09216 I.b = 427.92417 I.c = 462.62206 incr. from c.a = 1.61333 c.b = 2.74472 c.c = 2.56193 Isot.species 6: A = 1434.57588 B = 1176.06915 C = 1096.21130 I.a = 352.28461 I.b = 429.71879 I.c = 461.02335 incr. from c.a = 1.61605 c.b = 2.75056 c.c = 2.55745 Isot.species 7: A = 1435.86254 B = 1178.83633 C = 1091.70708 I.a = 351.96894 I.b = 428.71007 I.c = 462.92547 incr. from c.a = 1.61537 c.b = 2.74735 c.c = 2.56266 Isot.species 8: A = 1431.91552 B = 1179.95046 C = 1088.51947 I.a = 352.93912 I.b = 428.30528 I.c = 464.28109 incr. from c.a = 1.61762 c.b = 2.74603 c.c = 2.56641 Isot.species 9: A = 1429.74559 B = 1173.92059 C = 1092.45565 I.a = 353.47478 I.b = 430.50528 I.c = 462.60826 incr. from c.a = 1.61884 c.b = 2.75333 c.c = 2.56157 Isot.species 10: A = 1427.71947 B = 1179.44552 C = 1087.85360 I.a = 353.97641 I.b = 428.48864 I.c = 464.56528 incr. from c.a = 1.61998 c.b = 2.74684 c.c = 2.56702 Isot.species 11: A = 1445.20839 B = 1168.66411 C = 1083.55646 I.a = 349.69283 I.b = 432.44163 I.c = 466.40764 incr. from c.a = 1.61015 c.b = 2.75910 c.c = 2.57246 Isot.species 12: A = 1446.23465 B = 1148.66668 C = 1067.25758 I.a = 349.44468 I.b = 439.97011 I.c = 473.53050 incr. from c.a = 1.60957 c.b = 2.78314 c.c = 2.59206 I.obs, I.obs-calc and derivatives: 349.26740 0.00421 ... 80.635 45.870 32.354 51.283 102.247 2.011 -2.303 39.585 63.966 6.708 0.204 -0.075 0.694 -4.417 1.825 -0.161 0.166 -0.250 -1.397 -1.956 -2.249 0.607 -0.993 0.451 -0.114 18.645 0.000 0.000 427.06864 0.00261 ... 86.928 33.398 124.917 20.786 21.041 77.915 42.395 24.400 42.811 66.377 0.558 0.500 -0.274 -0.045 0.287 0.582 1.070 0.724 -0.367 0.650 0.996 0.748 0.122 -0.245 0.293 0.000 20.599 0.000 460.64947 0.00332 ... 128.170 13.603 81.663 48.266 97.768 79.979 35.475 15.940 15.994 69.091 -0.215 2.801 0.700 -4.474 2.439 0.380 0.211 0.708 -0.758 -1.161 -0.822 -0.199 -1.294 0.282 -0.974 0.000 0.000 21.403 349.81540 0.00283 ... 81.349 45.875 32.503 51.094 102.491 1.946 -2.460 39.521 64.004 6.728 0.202 -0.082 0.694 -4.437 1.829 -0.163 0.167 -0.248 -1.394 -1.957 -2.247 0.604 -0.995 0.451 -0.112 18.660 0.000 0.000 427.42002 -0.00116 ... 86.322 33.713 125.417 20.290 20.685 77.931 42.710 24.759 43.355 66.254 0.554 0.486 -0.274 -0.007 0.284 0.583 1.070 0.731 -0.367 0.640 0.980 0.743 0.119 -0.246 0.289 0.000 20.606 0.001 460.93292 -0.00259 ... 128.638 13.304 81.661 48.697 98.683 79.880 35.325 15.491 15.485 69.144 -0.212 2.800 0.697 -4.527 2.454 0.380 0.217 0.707 -0.754 -1.148 -0.794 -0.198 -1.295 0.280 -0.967 0.000 0.001 21.408 349.53692 -0.00084 ... 80.379 46.017 32.152 51.293 102.405 2.131 -1.913 39.780 63.788 6.712 0.209 -0.082 0.699 -4.406 1.830 -0.154 0.158 -0.256 -1.403 -1.959 -2.252 0.603 -0.996 0.441 -0.109 18.652 0.000 0.000 428.11826 -0.00008 ... 88.154 33.217 126.336 20.923 20.799 77.981 41.743 24.234 42.567 66.406 0.556 0.525 -0.275 -0.072 0.278 0.573 1.068 0.716 -0.372 0.645 0.989 0.755 0.126 -0.239 0.294 0.000 20.624 0.000 461.61293 0.00103 ... 128.462 13.752 83.187 47.983 97.447 80.132 35.175 16.097 16.253 68.762 -0.225 2.817 0.694 -4.474 2.435 0.372 0.212 0.714 -0.770 -1.177 -0.837 -0.195 -1.296 0.283 -0.974 0.000 0.000 21.425 349.33291 -0.00413 ... 80.301 45.864 32.536 51.435 102.328 2.069 -2.156 39.576 63.960 6.559 0.203 -0.083 0.692 -4.413 1.828 -0.160 0.168 -0.245 -1.401 -1.955 -2.243 0.609 -0.994 0.449 -0.114 18.647 0.000 0.000 429.01885 -0.00158 ... 88.386 33.510 125.502 20.665 21.057 77.570 42.737 24.475 42.810 66.710 0.563 0.525 -0.261 -0.014 0.285 0.586 1.078 0.726 -0.363 0.654 0.999 0.745 0.123 -0.242 0.286 0.000 20.646 0.000 462.55951 0.00075 ... 129.576 13.627 81.839 48.322 98.028 79.727 35.982 15.945 15.885 69.442 -0.206 2.824 0.710 -4.453 2.443 0.389 0.213 0.706 -0.747 -1.150 -0.811 -0.206 -1.294 0.280 -0.976 0.000 0.000 21.447 351.09245 0.00030 ... 83.358 45.755 31.973 51.033 103.238 1.778 -3.467 39.633 64.027 7.334 0.208 -0.015 0.714 -4.564 1.856 -0.171 0.163 -0.263 -1.401 -1.975 -2.298 0.611 -0.978 0.472 -0.128 18.692 0.003 0.000 427.92503 0.00086 ... 83.729 34.447 124.721 20.018 20.952 78.437 44.604 25.759 43.857 65.698 0.549 0.459 -0.281 0.059 0.306 0.589 1.055 0.733 -0.376 0.638 0.980 0.742 0.111 -0.262 0.288 0.002 20.608 0.010 462.62203 -0.00003 ... 129.346 12.421 81.047 49.746 101.283 80.120 35.919 14.634 14.969 69.095 -0.206 2.804 0.688 -4.656 2.511 0.377 0.215 0.700 -0.758 -1.148 -0.802 -0.184 -1.285 0.289 -0.964 0.000 0.009 21.439 352.28505 0.00044 ... 81.073 48.676 33.003 51.381 102.467 2.026 -2.508 39.237 64.312 6.602 0.217 -0.097 0.679 -4.448 1.829 -0.162 0.169 -0.241 -1.374 -1.941 -2.271 0.643 -0.993 0.457 -0.113 18.726 0.000 0.000 429.71854 -0.00024 ... 89.551 34.011 124.426 22.788 24.069 77.871 41.513 22.405 41.277 66.504 0.607 0.486 -0.301 -0.269 0.335 0.585 1.078 0.715 -0.323 0.716 1.052 0.803 0.122 -0.244 0.317 0.000 20.645 0.020 461.02078 -0.00257 ... 126.084 15.853 82.535 46.366 94.958 80.097 36.210 17.627 17.849 68.860 -0.245 2.792 0.712 -4.281 2.396 0.377 0.203 0.722 -0.778 -1.213 -0.899 -0.224 -1.294 0.285 -0.995 0.000 0.019 21.391 351.96995 0.00101 ... 79.445 45.812 32.351 52.128 105.395 2.457 -1.296 39.652 63.917 6.160 0.207 -0.101 0.681 -4.447 1.836 -0.149 0.164 -0.241 -1.405 -1.944 -2.227 0.614 -0.996 0.438 -0.113 18.714 0.003 0.001 428.70905 -0.00102 ... 87.590 35.210 126.437 17.867 17.503 77.427 42.643 26.624 44.920 66.721 0.536 0.551 -0.228 0.091 0.217 0.565 1.071 0.737 -0.406 0.563 0.881 0.738 0.124 -0.223 0.249 0.003 20.605 0.032 462.92552 0.00005 ... 132.134 11.803 79.846 50.994 101.686 79.869 35.022 13.898 13.819 69.838 -0.179 2.847 0.687 -4.758 2.469 0.394 0.210 0.676 -0.705 -1.071 -0.749 -0.191 -1.280 0.281 -0.950 0.001 0.031 21.421 352.93834 -0.00078 ... 83.542 45.371 33.853 50.275 102.486 1.556 -3.540 41.800 64.482 7.181 0.195 -0.034 0.729 -4.484 1.843 -0.200 0.184 -0.241 -1.464 -2.071 -2.336 0.618 -1.042 0.493 -0.137 18.738 0.006 0.001 428.30476 -0.00052 ... 85.942 31.540 122.801 24.167 25.347 78.514 44.415 23.677 40.460 65.917 0.581 0.448 -0.323 -0.203 0.366 0.647 1.062 0.707 -0.317 0.754 1.121 0.753 0.120 -0.274 0.338 0.006 20.591 0.034 464.28135 0.00026 ... 126.487 15.212 81.991 45.525 96.633 80.347 37.630 19.572 18.502 68.842 -0.229 2.795 0.728 -4.371 2.483 0.403 0.190 0.717 -0.818 -1.280 -0.944 -0.209 -1.378 0.289 -1.002 0.001 0.033 21.451 353.47250 -0.00228 ... 79.829 46.399 31.930 51.267 102.671 2.387 -1.025 40.285 67.371 6.796 0.220 -0.091 0.718 -4.374 1.840 -0.139 0.148 -0.274 -1.424 -1.969 -2.261 0.596 -1.002 0.417 -0.104 18.753 0.003 0.003 430.50686 0.00158 ... 92.108 30.708 125.706 24.482 24.718 77.573 39.922 21.244 41.626 67.299 0.583 0.564 -0.301 -0.386 0.326 0.568 1.149 0.681 -0.326 0.732 1.122 0.775 0.138 -0.227 0.335 0.003 20.608 0.077 462.60958 0.00132 ... 124.383 16.432 85.806 44.128 93.254 80.113 36.461 19.134 20.826 67.967 -0.262 2.837 0.779 -4.150 2.376 0.361 0.232 0.758 -0.862 -1.281 -0.959 -0.205 -1.304 0.282 -1.071 0.002 0.074 21.366 353.97913 0.00272 ... 84.191 45.980 32.672 54.433 102.292 1.535 -3.428 39.494 63.990 7.217 0.196 -0.057 0.738 -4.467 1.817 -0.176 0.171 -0.254 -1.401 -1.973 -2.263 0.599 -0.992 0.463 -0.114 18.767 0.004 0.001 428.48865 0.00001 ... 81.596 35.887 126.817 18.477 18.004 78.342 44.884 27.455 46.091 65.372 0.530 0.430 -0.266 0.263 0.264 0.594 1.053 0.764 -0.459 0.556 0.903 0.719 0.096 -0.262 0.263 0.004 20.564 0.070 464.56314 -0.00213 ... 131.688 11.306 80.958 55.358 103.122 79.578 34.163 12.760 12.644 69.442 -0.190 2.797 0.653 -4.826 2.518 0.384 0.240 0.691 -0.695 -1.058 -0.655 -0.180 -1.290 0.271 -0.927 0.000 0.068 21.420 349.69389 0.00106 ... 78.283 46.006 31.876 51.777 103.725 2.543 -0.933 39.666 63.812 6.316 0.206 -0.120 0.649 -4.428 1.867 -0.141 0.160 -0.253 -1.392 -1.946 -2.227 0.602 -1.009 0.445 -0.096 18.651 0.007 0.000 432.44121 -0.00042 ... 90.978 33.323 127.979 19.977 19.243 77.791 40.199 24.390 43.192 70.855 0.540 0.568 -0.258 -0.073 0.241 0.546 1.070 0.761 -0.383 0.616 0.945 0.760 0.135 -0.225 0.281 0.006 20.721 0.000 466.40846 0.00082 ... 130.537 13.507 83.637 48.235 97.692 80.415 34.660 15.883 15.783 73.219 -0.222 2.817 0.671 -4.531 2.438 0.370 0.197 0.741 -0.762 -1.177 -0.848 -0.195 -1.295 0.296 -0.962 0.000 0.000 21.536 349.44013 -0.00455 ... 81.634 45.805 33.794 50.932 101.693 1.762 -3.402 39.369 64.063 6.868 0.190 -0.053 0.701 -4.429 1.806 -0.184 0.188 -0.238 -1.407 -1.969 -2.277 0.619 -0.986 0.474 -0.128 18.646 0.003 0.002 439.97008 -0.00003 ... 89.628 33.609 126.314 21.399 23.032 86.936 45.056 24.433 42.363 66.878 0.584 0.528 -0.250 0.085 0.330 0.623 1.087 0.734 -0.347 0.693 1.081 0.730 0.111 -0.269 0.293 0.003 20.905 0.000 473.53027 -0.00023 ... 132.513 14.090 82.705 47.873 98.607 88.896 37.427 16.323 15.866 70.239 -0.189 2.872 0.742 -4.342 2.454 0.411 0.221 0.706 -0.733 -1.138 -0.779 -0.225 -1.298 0.271 -0.982 0.002 0.000 21.699 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 1: Chi-squared = 0.0001283905 ALAMDA = 0.10E-03 Constants (value,error,change): R( 3, 2) = 1.53849 +- 0.00019 0.000000 R( 8, 3) = 1.54929 +- 0.00050 0.000000 R( 7, 3) = 1.52395 +- 0.00022 0.000000 R( 5, 3) = 1.52371 +- 0.00038 0.000001 R( 4, 2) = 1.52823 +- 0.00023 0.000000 R( 2, 1) = 1.21298 +- 0.00026 0.000000 R( 6, 4) = 1.53303 +- 0.00055 0.000000 R( 9, 6) = 1.54087 +- 0.00061 0.000000 R(11, 7) = 1.54388 +- 0.00040 0.000000 R(10, 7) = 1.53220 +- 0.00032 0.000000 A( 8, 3, 2) = 102.32201 +- 0.04267 -0.000042 A( 7, 3, 2) = 100.68234 +- 0.01121 0.000005 A( 5, 3, 2) = 113.08501 +- 0.02693 0.000026 A( 3, 2, 1) = 127.00915 +- 0.00498 -0.000002 A( 6, 4, 2) = 101.54381 +- 0.01083 0.000001 A( 9, 6, 4) = 106.64091 +- 0.03964 -0.000045 A(11, 7, 3) = 113.11566 +- 0.02593 0.000014 A(10, 7, 3) = 114.01576 +- 0.02832 -0.000001 D( 5, 3, 2, 1) = 16.09684 +- 0.01975 0.000003 D( 6, 4, 2, 5) = -13.57605 +- 0.01409 -0.000001 D( 7, 3, 2, 1) = 145.75030 +- 0.01251 -0.000002 D( 8, 3, 2, 4) = 72.38460 +- 0.03029 0.000018 D( 9, 6, 4, 2) = -72.42624 +- 0.01977 0.000005 D(10, 7, 3, 5) = -63.00866 +- 0.04795 -0.000057 D(11, 7, 3, 5) = 60.01275 +- 0.02950 0.000017 c_a = 0.08630 +- 0.00173 -0.000001 c_b = 0.13311 +- 0.00159 0.000001 c_c = 0.11945 +- 0.00154 0.000000 ------------------------------------------------------------------------------ ITERATION 2 ------------------------------------------------------------------------------ Isot.species 1: A = 1446.98618 B = 1183.37440 C = 1097.10895 I.a = 349.26319 I.b = 427.06603 I.c = 460.64615 incr. from c.a = 1.60886 c.b = 2.74198 c.c = 2.55648 Isot.species 2: A = 1444.71371 B = 1182.39112 C = 1096.42021 I.a = 349.81257 I.b = 427.42118 I.c = 460.93551 incr. from c.a = 1.61013 c.b = 2.74313 c.c = 2.55728 Isot.species 3: A = 1445.84953 B = 1180.46570 C = 1094.81362 I.a = 349.53776 I.b = 428.11834 I.c = 461.61191 incr. from c.a = 1.60950 c.b = 2.74537 c.c = 2.55916 Isot.species 4: A = 1446.68030 B = 1177.98358 C = 1092.57256 I.a = 349.33704 I.b = 429.02042 I.c = 462.55876 incr. from c.a = 1.60903 c.b = 2.74827 c.c = 2.56179 Isot.species 5: A = 1439.44831 B = 1181.00132 C = 1092.42306 I.a = 351.09215 I.b = 427.92417 I.c = 462.62206 incr. from c.a = 1.61310 c.b = 2.74476 c.c = 2.56192 Isot.species 6: A = 1434.57588 B = 1176.06916 C = 1096.21130 I.a = 352.28461 I.b = 429.71879 I.c = 461.02335 incr. from c.a = 1.61582 c.b = 2.75061 c.c = 2.55745 Isot.species 7: A = 1435.86254 B = 1178.83633 C = 1091.70708 I.a = 351.96894 I.b = 428.71007 I.c = 462.92547 incr. from c.a = 1.61513 c.b = 2.74739 c.c = 2.56265 Isot.species 8: A = 1431.91553 B = 1179.95047 C = 1088.51948 I.a = 352.93912 I.b = 428.30528 I.c = 464.28109 incr. from c.a = 1.61738 c.b = 2.74608 c.c = 2.56640 Isot.species 9: A = 1429.74559 B = 1173.92059 C = 1092.45565 I.a = 353.47478 I.b = 430.50528 I.c = 462.60826 incr. from c.a = 1.61861 c.b = 2.75337 c.c = 2.56156 Isot.species 10: A = 1427.71946 B = 1179.44553 C = 1087.85359 I.a = 353.97641 I.b = 428.48864 I.c = 464.56528 incr. from c.a = 1.61974 c.b = 2.74689 c.c = 2.56702 Isot.species 11: A = 1445.20840 B = 1168.66411 C = 1083.55647 I.a = 349.69283 I.b = 432.44163 I.c = 466.40764 incr. from c.a = 1.60991 c.b = 2.75915 c.c = 2.57246 Isot.species 12: A = 1446.23465 B = 1148.66668 C = 1067.25758 I.a = 349.44468 I.b = 439.97011 I.c = 473.53050 incr. from c.a = 1.60933 c.b = 2.78319 c.c = 2.59205 I.obs, I.obs-calc and derivatives: 349.26740 0.00421 ... 80.635 45.870 32.354 51.283 102.247 2.011 -2.303 39.585 63.966 6.708 0.204 -0.075 0.694 -4.417 1.825 -0.161 0.166 -0.250 -1.397 -1.956 -2.249 0.607 -0.993 0.451 -0.114 18.645 0.000 0.000 427.06864 0.00261 ... 86.928 33.398 124.917 20.786 21.041 77.915 42.395 24.400 42.811 66.377 0.558 0.500 -0.274 -0.045 0.287 0.582 1.070 0.724 -0.367 0.650 0.996 0.748 0.122 -0.245 0.293 0.000 20.599 0.000 460.64947 0.00332 ... 128.170 13.603 81.663 48.266 97.768 79.979 35.475 15.940 15.994 69.090 -0.215 2.801 0.700 -4.474 2.439 0.380 0.211 0.708 -0.758 -1.161 -0.822 -0.199 -1.294 0.282 -0.974 0.000 0.000 21.403 349.81540 0.00283 ... 81.349 45.875 32.503 51.094 102.491 1.946 -2.460 39.521 64.004 6.728 0.202 -0.082 0.694 -4.437 1.829 -0.163 0.167 -0.248 -1.394 -1.957 -2.247 0.604 -0.995 0.451 -0.112 18.660 0.000 0.000 427.42002 -0.00116 ... 86.322 33.713 125.417 20.290 20.685 77.931 42.710 24.759 43.355 66.254 0.554 0.486 -0.274 -0.007 0.284 0.583 1.070 0.731 -0.367 0.640 0.980 0.743 0.119 -0.246 0.289 0.000 20.606 0.001 460.93292 -0.00259 ... 128.638 13.304 81.661 48.697 98.683 79.880 35.325 15.491 15.485 69.144 -0.212 2.800 0.697 -4.527 2.454 0.380 0.217 0.707 -0.754 -1.148 -0.794 -0.198 -1.295 0.280 -0.967 0.000 0.001 21.408 349.53692 -0.00084 ... 80.379 46.017 32.152 51.293 102.405 2.131 -1.913 39.780 63.788 6.712 0.209 -0.082 0.699 -4.406 1.830 -0.154 0.158 -0.256 -1.403 -1.959 -2.252 0.603 -0.996 0.441 -0.109 18.652 0.000 0.000 428.11826 -0.00008 ... 88.154 33.217 126.336 20.923 20.799 77.981 41.742 24.234 42.567 66.406 0.556 0.525 -0.275 -0.072 0.278 0.573 1.068 0.716 -0.372 0.645 0.989 0.755 0.126 -0.239 0.294 0.000 20.624 0.000 461.61293 0.00102 ... 128.462 13.752 83.187 47.983 97.447 80.132 35.175 16.097 16.253 68.762 -0.225 2.817 0.694 -4.474 2.435 0.372 0.212 0.714 -0.770 -1.177 -0.838 -0.195 -1.296 0.283 -0.974 0.000 0.000 21.425 349.33291 -0.00413 ... 80.301 45.864 32.536 51.435 102.328 2.069 -2.156 39.576 63.960 6.559 0.203 -0.083 0.692 -4.413 1.828 -0.160 0.168 -0.245 -1.401 -1.955 -2.243 0.609 -0.994 0.449 -0.114 18.647 0.000 0.000 429.01885 -0.00157 ... 88.386 33.510 125.502 20.665 21.057 77.570 42.737 24.475 42.810 66.710 0.563 0.525 -0.261 -0.014 0.285 0.586 1.078 0.726 -0.363 0.654 0.999 0.745 0.123 -0.242 0.286 0.000 20.646 0.000 462.55951 0.00075 ... 129.576 13.627 81.839 48.322 98.028 79.727 35.982 15.945 15.885 69.442 -0.206 2.824 0.710 -4.453 2.443 0.389 0.213 0.706 -0.747 -1.150 -0.811 -0.206 -1.294 0.280 -0.976 0.000 0.000 21.447 351.09245 0.00030 ... 83.358 45.755 31.973 51.033 103.238 1.778 -3.467 39.633 64.027 7.334 0.208 -0.015 0.714 -4.564 1.856 -0.171 0.163 -0.263 -1.401 -1.975 -2.298 0.611 -0.978 0.472 -0.128 18.692 0.003 0.000 427.92503 0.00086 ... 83.729 34.446 124.721 20.018 20.952 78.437 44.604 25.759 43.857 65.698 0.549 0.459 -0.281 0.059 0.306 0.589 1.055 0.733 -0.376 0.638 0.980 0.742 0.111 -0.262 0.288 0.002 20.608 0.010 462.62203 -0.00003 ... 129.346 12.421 81.048 49.746 101.283 80.120 35.919 14.634 14.969 69.095 -0.206 2.804 0.688 -4.656 2.511 0.377 0.215 0.700 -0.758 -1.148 -0.802 -0.184 -1.285 0.289 -0.964 0.000 0.009 21.439 352.28505 0.00044 ... 81.073 48.676 33.003 51.381 102.467 2.026 -2.508 39.237 64.312 6.602 0.217 -0.097 0.679 -4.448 1.829 -0.162 0.169 -0.241 -1.374 -1.941 -2.271 0.643 -0.993 0.457 -0.113 18.726 0.000 0.000 429.71854 -0.00024 ... 89.551 34.011 124.426 22.788 24.069 77.871 41.513 22.405 41.277 66.504 0.607 0.486 -0.301 -0.269 0.335 0.585 1.078 0.715 -0.323 0.716 1.052 0.803 0.122 -0.244 0.317 0.000 20.645 0.020 461.02078 -0.00257 ... 126.084 15.853 82.535 46.366 94.958 80.097 36.210 17.627 17.849 68.860 -0.245 2.792 0.712 -4.281 2.396 0.377 0.203 0.722 -0.778 -1.213 -0.899 -0.224 -1.294 0.285 -0.995 0.000 0.019 21.391 351.96995 0.00101 ... 79.445 45.812 32.352 52.128 105.395 2.457 -1.296 39.652 63.917 6.160 0.207 -0.101 0.681 -4.447 1.836 -0.149 0.164 -0.241 -1.405 -1.944 -2.227 0.614 -0.996 0.438 -0.113 18.714 0.003 0.001 428.70905 -0.00102 ... 87.590 35.210 126.437 17.867 17.503 77.427 42.643 26.624 44.920 66.721 0.536 0.551 -0.228 0.091 0.217 0.565 1.071 0.737 -0.406 0.563 0.881 0.738 0.124 -0.223 0.249 0.003 20.605 0.032 462.92552 0.00005 ... 132.134 11.803 79.846 50.994 101.686 79.869 35.022 13.898 13.819 69.838 -0.179 2.847 0.687 -4.758 2.469 0.394 0.210 0.676 -0.705 -1.071 -0.749 -0.191 -1.280 0.281 -0.950 0.001 0.031 21.421 352.93834 -0.00078 ... 83.542 45.371 33.853 50.275 102.486 1.556 -3.540 41.800 64.482 7.181 0.195 -0.034 0.729 -4.484 1.843 -0.200 0.184 -0.241 -1.464 -2.071 -2.336 0.618 -1.042 0.493 -0.137 18.738 0.006 0.001 428.30476 -0.00052 ... 85.942 31.540 122.801 24.167 25.347 78.514 44.415 23.677 40.460 65.917 0.581 0.448 -0.323 -0.203 0.366 0.647 1.062 0.707 -0.317 0.754 1.121 0.753 0.120 -0.274 0.338 0.006 20.590 0.034 464.28135 0.00026 ... 126.487 15.212 81.991 45.525 96.633 80.347 37.629 19.572 18.502 68.842 -0.229 2.795 0.728 -4.371 2.483 0.403 0.190 0.717 -0.818 -1.280 -0.944 -0.209 -1.378 0.289 -1.002 0.001 0.033 21.451 353.47250 -0.00228 ... 79.829 46.399 31.930 51.267 102.671 2.387 -1.025 40.285 67.371 6.795 0.220 -0.091 0.718 -4.374 1.840 -0.139 0.148 -0.274 -1.424 -1.969 -2.261 0.596 -1.002 0.417 -0.104 18.753 0.003 0.003 430.50686 0.00158 ... 92.108 30.708 125.706 24.482 24.718 77.573 39.922 21.244 41.626 67.299 0.583 0.564 -0.301 -0.386 0.326 0.568 1.149 0.681 -0.326 0.732 1.122 0.775 0.138 -0.227 0.335 0.003 20.608 0.077 462.60958 0.00132 ... 124.383 16.432 85.806 44.128 93.254 80.113 36.461 19.134 20.826 67.967 -0.262 2.837 0.779 -4.150 2.376 0.361 0.232 0.758 -0.862 -1.281 -0.959 -0.205 -1.304 0.282 -1.071 0.002 0.074 21.366 353.97913 0.00272 ... 84.191 45.980 32.672 54.433 102.292 1.535 -3.428 39.494 63.990 7.217 0.196 -0.057 0.738 -4.467 1.817 -0.176 0.171 -0.254 -1.401 -1.973 -2.263 0.599 -0.992 0.463 -0.114 18.767 0.004 0.001 428.48865 0.00001 ... 81.596 35.886 126.817 18.477 18.004 78.342 44.884 27.455 46.091 65.372 0.530 0.430 -0.266 0.263 0.264 0.594 1.053 0.764 -0.459 0.556 0.903 0.719 0.096 -0.262 0.263 0.004 20.564 0.070 464.56314 -0.00214 ... 131.688 11.306 80.958 55.358 103.122 79.578 34.163 12.760 12.644 69.442 -0.190 2.797 0.653 -4.826 2.518 0.384 0.240 0.691 -0.695 -1.058 -0.655 -0.180 -1.290 0.271 -0.927 0.000 0.068 21.420 349.69389 0.00106 ... 78.283 46.007 31.876 51.777 103.725 2.543 -0.933 39.666 63.812 6.316 0.206 -0.120 0.649 -4.428 1.867 -0.141 0.160 -0.253 -1.392 -1.946 -2.227 0.602 -1.009 0.445 -0.096 18.651 0.007 0.000 432.44121 -0.00042 ... 90.978 33.323 127.979 19.977 19.243 77.791 40.199 24.390 43.192 70.855 0.540 0.568 -0.258 -0.073 0.241 0.546 1.070 0.761 -0.383 0.616 0.945 0.760 0.135 -0.225 0.281 0.006 20.721 0.000 466.40846 0.00082 ... 130.537 13.507 83.638 48.235 97.692 80.415 34.660 15.883 15.783 73.219 -0.222 2.817 0.671 -4.531 2.438 0.370 0.197 0.741 -0.762 -1.177 -0.848 -0.195 -1.295 0.296 -0.962 0.000 0.000 21.536 349.44013 -0.00455 ... 81.634 45.805 33.794 50.932 101.693 1.762 -3.402 39.369 64.063 6.868 0.190 -0.053 0.701 -4.429 1.806 -0.184 0.188 -0.238 -1.407 -1.969 -2.277 0.619 -0.986 0.474 -0.128 18.646 0.003 0.002 439.97008 -0.00003 ... 89.628 33.609 126.314 21.399 23.032 86.936 45.056 24.433 42.363 66.878 0.584 0.528 -0.250 0.085 0.330 0.623 1.087 0.734 -0.347 0.693 1.081 0.730 0.111 -0.269 0.293 0.003 20.905 0.000 473.53027 -0.00023 ... 132.513 14.091 82.705 47.873 98.607 88.896 37.427 16.323 15.866 70.239 -0.189 2.872 0.742 -4.342 2.454 0.411 0.221 0.706 -0.733 -1.138 -0.779 -0.225 -1.298 0.271 -0.982 0.002 0.000 21.699 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 2: Chi-squared = 0.0001283896 ALAMDA = 0.10E-04 Constants (value,error,change): R( 3, 2) = 1.53849 +- 0.00057 0.000001 R( 8, 3) = 1.54930 +- 0.00113 0.000001 R( 7, 3) = 1.52395 +- 0.00067 0.000000 R( 5, 3) = 1.52371 +- 0.00088 0.000001 R( 4, 2) = 1.52823 +- 0.00066 0.000001 R( 2, 1) = 1.21298 +- 0.00058 0.000001 R( 6, 4) = 1.53303 +- 0.00143 0.000000 R( 9, 6) = 1.54087 +- 0.00156 0.000001 R(11, 7) = 1.54388 +- 0.00105 0.000000 R(10, 7) = 1.53220 +- 0.00084 -0.000002 A( 8, 3, 2) = 102.32177 +- 0.09600 -0.000243 A( 7, 3, 2) = 100.68238 +- 0.03246 0.000037 A( 5, 3, 2) = 113.08504 +- 0.06140 0.000030 A( 3, 2, 1) = 127.00914 +- 0.01447 -0.000010 A( 6, 4, 2) = 101.54381 +- 0.03070 -0.000006 A( 9, 6, 4) = 106.64078 +- 0.09116 -0.000134 A(11, 7, 3) = 113.11565 +- 0.06062 -0.000002 A(10, 7, 3) = 114.01577 +- 0.07242 0.000016 D( 5, 3, 2, 1) = 16.09688 +- 0.05236 0.000047 D( 6, 4, 2, 5) = -13.57606 +- 0.04229 -0.000015 D( 7, 3, 2, 1) = 145.75024 +- 0.03745 -0.000057 D( 8, 3, 2, 4) = 72.38471 +- 0.07486 0.000107 D( 9, 6, 4, 2) = -72.42621 +- 0.04879 0.000025 D(10, 7, 3, 5) = -63.00893 +- 0.10901 -0.000272 D(11, 7, 3, 5) = 60.01293 +- 0.07791 0.000182 c_a = 0.08629 +- 0.00478 -0.000013 c_b = 0.13311 +- 0.00452 0.000002 c_c = 0.11944 +- 0.00441 0.000000 ------------------------------------------------------------------------------ ITERATION 3 ------------------------------------------------------------------------------ Isot.species 1: A = 1446.98619 B = 1183.37440 C = 1097.10896 I.a = 349.26319 I.b = 427.06603 I.c = 460.64614 incr. from c.a = 1.60775 c.b = 2.74167 c.c = 2.55619 Isot.species 2: A = 1444.71371 B = 1182.39112 C = 1096.42021 I.a = 349.81257 I.b = 427.42118 I.c = 460.93551 incr. from c.a = 1.60902 c.b = 2.74282 c.c = 2.55699 Isot.species 3: A = 1445.84953 B = 1180.46570 C = 1094.81359 I.a = 349.53776 I.b = 428.11833 I.c = 461.61192 incr. from c.a = 1.60839 c.b = 2.74506 c.c = 2.55887 Isot.species 4: A = 1446.68031 B = 1177.98360 C = 1092.57258 I.a = 349.33703 I.b = 429.02041 I.c = 462.55875 incr. from c.a = 1.60793 c.b = 2.74796 c.c = 2.56151 Isot.species 5: A = 1439.44830 B = 1181.00131 C = 1092.42305 I.a = 351.09216 I.b = 427.92417 I.c = 462.62207 incr. from c.a = 1.61199 c.b = 2.74445 c.c = 2.56164 Isot.species 6: A = 1434.57587 B = 1176.06916 C = 1096.21129 I.a = 352.28462 I.b = 429.71879 I.c = 461.02336 incr. from c.a = 1.61471 c.b = 2.75029 c.c = 2.55716 Isot.species 7: A = 1435.86250 B = 1178.83633 C = 1091.70709 I.a = 351.96894 I.b = 428.71007 I.c = 462.92546 incr. from c.a = 1.61402 c.b = 2.74708 c.c = 2.56236 Isot.species 8: A = 1431.91553 B = 1179.95047 C = 1088.51947 I.a = 352.93912 I.b = 428.30528 I.c = 464.28109 incr. from c.a = 1.61627 c.b = 2.74576 c.c = 2.56611 Isot.species 9: A = 1429.74558 B = 1173.92059 C = 1092.45566 I.a = 353.47478 I.b = 430.50528 I.c = 462.60826 incr. from c.a = 1.61750 c.b = 2.75306 c.c = 2.56127 Isot.species 10: A = 1427.71945 B = 1179.44553 C = 1087.85359 I.a = 353.97641 I.b = 428.48864 I.c = 464.56528 incr. from c.a = 1.61863 c.b = 2.74658 c.c = 2.56673 Isot.species 11: A = 1445.20844 B = 1168.66410 C = 1083.55648 I.a = 349.69282 I.b = 432.44163 I.c = 466.40763 incr. from c.a = 1.60881 c.b = 2.75884 c.c = 2.57217 Isot.species 12: A = 1446.23466 B = 1148.66668 C = 1067.25758 I.a = 349.44468 I.b = 439.97011 I.c = 473.53050 incr. from c.a = 1.60823 c.b = 2.78287 c.c = 2.59176 I.obs, I.obs-calc and derivatives: 349.26740 0.00421 ... 80.635 45.870 32.354 51.283 102.247 2.011 -2.303 39.585 63.966 6.708 0.204 -0.075 0.695 -4.417 1.825 -0.161 0.166 -0.250 -1.397 -1.956 -2.249 0.607 -0.993 0.451 -0.114 18.646 0.000 0.000 427.06864 0.00261 ... 86.928 33.398 124.917 20.786 21.041 77.915 42.395 24.400 42.812 66.378 0.558 0.500 -0.274 -0.045 0.287 0.582 1.070 0.724 -0.367 0.650 0.996 0.748 0.122 -0.245 0.293 0.000 20.599 0.000 460.64947 0.00333 ... 128.170 13.603 81.664 48.266 97.768 79.979 35.475 15.940 15.994 69.091 -0.215 2.801 0.700 -4.474 2.439 0.380 0.211 0.708 -0.758 -1.161 -0.822 -0.199 -1.294 0.282 -0.974 0.000 0.000 21.403 349.81540 0.00283 ... 81.349 45.875 32.504 51.094 102.491 1.946 -2.460 39.521 64.004 6.727 0.202 -0.082 0.694 -4.437 1.829 -0.163 0.167 -0.248 -1.394 -1.957 -2.247 0.604 -0.995 0.451 -0.112 18.660 0.000 0.000 427.42002 -0.00116 ... 86.322 33.712 125.417 20.290 20.685 77.931 42.710 24.759 43.355 66.254 0.554 0.486 -0.274 -0.007 0.284 0.583 1.070 0.731 -0.367 0.640 0.980 0.743 0.119 -0.246 0.289 0.000 20.606 0.001 460.93292 -0.00259 ... 128.637 13.304 81.661 48.697 98.683 79.880 35.325 15.491 15.484 69.144 -0.212 2.800 0.697 -4.527 2.454 0.380 0.217 0.707 -0.754 -1.148 -0.794 -0.198 -1.295 0.280 -0.967 0.000 0.001 21.408 349.53692 -0.00084 ... 80.379 46.017 32.152 51.293 102.405 2.131 -1.913 39.780 63.788 6.711 0.209 -0.082 0.699 -4.406 1.830 -0.154 0.158 -0.256 -1.403 -1.959 -2.252 0.603 -0.996 0.440 -0.109 18.652 0.000 0.000 428.11826 -0.00008 ... 88.154 33.217 126.336 20.923 20.800 77.981 41.742 24.234 42.567 66.406 0.556 0.525 -0.275 -0.072 0.278 0.573 1.068 0.716 -0.372 0.645 0.989 0.755 0.126 -0.239 0.294 0.000 20.624 0.000 461.61293 0.00101 ... 128.461 13.752 83.187 47.983 97.447 80.132 35.175 16.097 16.252 68.762 -0.225 2.817 0.694 -4.474 2.435 0.372 0.212 0.714 -0.770 -1.177 -0.838 -0.195 -1.296 0.283 -0.974 0.000 0.000 21.425 349.33291 -0.00413 ... 80.301 45.864 32.537 51.435 102.328 2.069 -2.156 39.576 63.960 6.559 0.203 -0.083 0.692 -4.413 1.828 -0.160 0.168 -0.245 -1.401 -1.955 -2.243 0.609 -0.994 0.449 -0.114 18.647 0.000 0.000 429.01885 -0.00157 ... 88.386 33.510 125.503 20.665 21.057 77.570 42.737 24.475 42.811 66.711 0.563 0.525 -0.261 -0.014 0.285 0.586 1.078 0.726 -0.363 0.654 0.999 0.745 0.123 -0.242 0.286 0.000 20.646 0.000 462.55951 0.00076 ... 129.576 13.628 81.840 48.322 98.028 79.727 35.982 15.945 15.885 69.442 -0.206 2.824 0.710 -4.453 2.443 0.389 0.213 0.706 -0.747 -1.150 -0.811 -0.206 -1.294 0.280 -0.976 0.000 0.000 21.447 351.09245 0.00029 ... 83.358 45.755 31.973 51.033 103.238 1.778 -3.467 39.633 64.027 7.334 0.208 -0.015 0.714 -4.564 1.856 -0.171 0.163 -0.263 -1.401 -1.975 -2.298 0.611 -0.978 0.472 -0.128 18.692 0.003 0.000 427.92503 0.00085 ... 83.729 34.446 124.721 20.018 20.952 78.437 44.604 25.759 43.858 65.698 0.549 0.459 -0.281 0.059 0.306 0.589 1.055 0.733 -0.376 0.638 0.980 0.742 0.111 -0.262 0.288 0.002 20.608 0.010 462.62203 -0.00004 ... 129.346 12.421 81.048 49.746 101.283 80.120 35.919 14.634 14.969 69.095 -0.206 2.804 0.688 -4.656 2.511 0.377 0.215 0.700 -0.758 -1.148 -0.802 -0.184 -1.285 0.289 -0.964 0.000 0.009 21.439 352.28505 0.00043 ... 81.073 48.676 33.003 51.381 102.467 2.026 -2.508 39.237 64.312 6.602 0.217 -0.097 0.679 -4.448 1.829 -0.162 0.169 -0.241 -1.374 -1.941 -2.271 0.643 -0.993 0.457 -0.113 18.726 0.000 0.000 429.71854 -0.00024 ... 89.551 34.011 124.426 22.788 24.069 77.871 41.513 22.405 41.278 66.504 0.607 0.486 -0.301 -0.269 0.335 0.585 1.078 0.715 -0.323 0.716 1.052 0.803 0.122 -0.244 0.317 0.000 20.645 0.020 461.02078 -0.00257 ... 126.084 15.853 82.536 46.366 94.958 80.097 36.210 17.627 17.849 68.860 -0.245 2.792 0.712 -4.281 2.396 0.377 0.203 0.722 -0.778 -1.213 -0.899 -0.224 -1.294 0.285 -0.995 0.000 0.019 21.391 351.96995 0.00101 ... 79.445 45.812 32.352 52.128 105.395 2.457 -1.296 39.652 63.917 6.159 0.207 -0.101 0.681 -4.447 1.836 -0.149 0.164 -0.241 -1.405 -1.944 -2.227 0.614 -0.996 0.438 -0.113 18.714 0.003 0.001 428.70905 -0.00102 ... 87.590 35.210 126.437 17.867 17.503 77.427 42.643 26.624 44.921 66.722 0.536 0.551 -0.228 0.091 0.217 0.565 1.071 0.737 -0.406 0.563 0.881 0.738 0.124 -0.222 0.249 0.003 20.605 0.032 462.92552 0.00005 ... 132.134 11.803 79.847 50.994 101.686 79.869 35.022 13.898 13.818 69.838 -0.179 2.847 0.687 -4.758 2.469 0.394 0.210 0.676 -0.705 -1.071 -0.749 -0.191 -1.280 0.281 -0.950 0.001 0.031 21.421 352.93834 -0.00078 ... 83.542 45.371 33.853 50.275 102.486 1.556 -3.540 41.800 64.482 7.180 0.195 -0.034 0.729 -4.484 1.843 -0.200 0.184 -0.241 -1.464 -2.071 -2.336 0.618 -1.042 0.493 -0.137 18.738 0.006 0.001 428.30476 -0.00052 ... 85.942 31.539 122.801 24.167 25.347 78.514 44.414 23.677 40.460 65.917 0.581 0.448 -0.323 -0.203 0.366 0.647 1.062 0.707 -0.317 0.754 1.121 0.753 0.120 -0.274 0.338 0.006 20.591 0.034 464.28135 0.00026 ... 126.486 15.212 81.992 45.525 96.633 80.347 37.629 19.572 18.501 68.842 -0.229 2.795 0.728 -4.371 2.483 0.403 0.190 0.717 -0.818 -1.280 -0.944 -0.209 -1.378 0.289 -1.002 0.001 0.033 21.451 353.47250 -0.00228 ... 79.829 46.399 31.930 51.267 102.671 2.388 -1.025 40.285 67.371 6.795 0.220 -0.091 0.718 -4.374 1.840 -0.139 0.148 -0.274 -1.424 -1.969 -2.261 0.596 -1.002 0.417 -0.104 18.753 0.003 0.003 430.50686 0.00158 ... 92.108 30.708 125.706 24.482 24.718 77.573 39.922 21.244 41.627 67.299 0.583 0.564 -0.301 -0.386 0.326 0.568 1.149 0.681 -0.326 0.732 1.122 0.775 0.138 -0.227 0.335 0.003 20.608 0.077 462.60958 0.00133 ... 124.383 16.432 85.807 44.128 93.254 80.113 36.461 19.134 20.826 67.967 -0.262 2.837 0.779 -4.150 2.376 0.361 0.232 0.758 -0.862 -1.281 -0.959 -0.205 -1.304 0.282 -1.071 0.002 0.074 21.366 353.97913 0.00271 ... 84.191 45.980 32.672 54.433 102.292 1.535 -3.428 39.494 63.990 7.217 0.197 -0.057 0.738 -4.467 1.817 -0.176 0.171 -0.254 -1.401 -1.973 -2.263 0.599 -0.992 0.463 -0.114 18.767 0.004 0.001 428.48865 0.00001 ... 81.596 35.886 126.817 18.477 18.004 78.342 44.883 27.455 46.091 65.373 0.530 0.430 -0.266 0.263 0.264 0.594 1.053 0.764 -0.459 0.556 0.903 0.719 0.096 -0.262 0.263 0.004 20.564 0.070 464.56314 -0.00214 ... 131.688 11.306 80.959 55.358 103.122 79.578 34.163 12.760 12.643 69.442 -0.190 2.797 0.653 -4.826 2.518 0.384 0.240 0.691 -0.695 -1.058 -0.655 -0.180 -1.290 0.271 -0.927 0.000 0.068 21.420 349.69389 0.00107 ... 78.283 46.007 31.876 51.777 103.725 2.543 -0.933 39.666 63.812 6.316 0.206 -0.120 0.650 -4.428 1.867 -0.141 0.160 -0.253 -1.392 -1.946 -2.227 0.602 -1.009 0.445 -0.096 18.651 0.007 0.000 432.44121 -0.00042 ... 90.978 33.323 127.979 19.977 19.243 77.791 40.198 24.390 43.192 70.855 0.540 0.568 -0.258 -0.073 0.241 0.546 1.070 0.761 -0.383 0.616 0.945 0.760 0.135 -0.225 0.281 0.006 20.721 0.000 466.40846 0.00083 ... 130.536 13.507 83.638 48.235 97.692 80.415 34.660 15.883 15.783 73.219 -0.222 2.817 0.671 -4.530 2.438 0.370 0.197 0.741 -0.762 -1.177 -0.848 -0.195 -1.295 0.296 -0.962 0.000 0.000 21.536 349.44013 -0.00455 ... 81.634 45.805 33.795 50.932 101.693 1.762 -3.402 39.369 64.063 6.867 0.190 -0.053 0.701 -4.429 1.806 -0.184 0.188 -0.238 -1.407 -1.969 -2.277 0.619 -0.986 0.474 -0.128 18.646 0.003 0.002 439.97008 -0.00003 ... 89.628 33.609 126.314 21.399 23.032 86.936 45.056 24.433 42.363 66.878 0.584 0.528 -0.250 0.085 0.330 0.623 1.087 0.734 -0.347 0.693 1.081 0.730 0.111 -0.269 0.293 0.003 20.905 0.000 473.53027 -0.00023 ... 132.513 14.091 82.706 47.873 98.607 88.896 37.427 16.323 15.866 70.239 -0.189 2.872 0.742 -4.342 2.454 0.411 0.221 0.706 -0.733 -1.138 -0.779 -0.225 -1.298 0.271 -0.982 0.002 0.000 21.699 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 3: Chi-squared = 0.0001283870 ALAMDA = 0.10E-05 Constants (value,error,change): R( 3, 2) = 1.53849 +- 0.00164 0.000005 R( 8, 3) = 1.54929 +- 0.00234 0.000000 R( 7, 3) = 1.52395 +- 0.00182 -0.000005 R( 5, 3) = 1.52371 +- 0.00169 0.000001 R( 4, 2) = 1.52824 +- 0.00164 0.000005 R( 2, 1) = 1.21298 +- 0.00096 0.000002 R( 6, 4) = 1.53302 +- 0.00273 -0.000004 R( 9, 6) = 1.54087 +- 0.00290 0.000005 R(11, 7) = 1.54389 +- 0.00232 0.000002 R(10, 7) = 1.53219 +- 0.00185 -0.000010 A( 8, 3, 2) = 102.32130 +- 0.16767 -0.000469 A( 7, 3, 2) = 100.68261 +- 0.08535 0.000228 A( 5, 3, 2) = 113.08496 +- 0.12548 -0.000070 A( 3, 2, 1) = 127.00915 +- 0.03662 0.000012 A( 6, 4, 2) = 101.54376 +- 0.06323 -0.000041 A( 9, 6, 4) = 106.64082 +- 0.14186 0.000041 A(11, 7, 3) = 113.11602 +- 0.13544 0.000362 A(10, 7, 3) = 114.01638 +- 0.16895 0.000608 D( 5, 3, 2, 1) = 16.09702 +- 0.11444 0.000138 D( 6, 4, 2, 5) = -13.57610 +- 0.11098 -0.000042 D( 7, 3, 2, 1) = 145.74978 +- 0.10412 -0.000461 D( 8, 3, 2, 4) = 72.38494 +- 0.13728 0.000231 D( 9, 6, 4, 2) = -72.42608 +- 0.08944 0.000126 D(10, 7, 3, 5) = -63.00987 +- 0.22607 -0.000939 D(11, 7, 3, 5) = 60.01381 +- 0.18394 0.000884 c_a = 0.08623 +- 0.01128 -0.000059 c_b = 0.13310 +- 0.01087 -0.000015 c_c = 0.11943 +- 0.01079 -0.000013 ------------------------------------------------------------------------------ ITERATION 4 ------------------------------------------------------------------------------ Isot.species 1: A = 1446.98622 B = 1183.37441 C = 1097.10897 I.a = 349.26318 I.b = 427.06603 I.c = 460.64614 incr. from c.a = 1.60600 c.b = 2.74059 c.c = 2.55513 Isot.species 2: A = 1444.71371 B = 1182.39112 C = 1096.42025 I.a = 349.81257 I.b = 427.42118 I.c = 460.93549 incr. from c.a = 1.60727 c.b = 2.74174 c.c = 2.55593 Isot.species 3: A = 1445.84954 B = 1180.46574 C = 1094.81355 I.a = 349.53776 I.b = 428.11832 I.c = 461.61194 incr. from c.a = 1.60664 c.b = 2.74397 c.c = 2.55781 Isot.species 4: A = 1446.68033 B = 1177.98359 C = 1092.57258 I.a = 349.33703 I.b = 429.02042 I.c = 462.55875 incr. from c.a = 1.60618 c.b = 2.74687 c.c = 2.56044 Isot.species 5: A = 1439.44827 B = 1181.00131 C = 1092.42305 I.a = 351.09217 I.b = 427.92417 I.c = 462.62207 incr. from c.a = 1.61024 c.b = 2.74337 c.c = 2.56057 Isot.species 6: A = 1434.57585 B = 1176.06916 C = 1096.21128 I.a = 352.28462 I.b = 429.71879 I.c = 461.02336 incr. from c.a = 1.61295 c.b = 2.74921 c.c = 2.55610 Isot.species 7: A = 1435.86245 B = 1178.83634 C = 1091.70709 I.a = 351.96896 I.b = 428.71007 I.c = 462.92546 incr. from c.a = 1.61227 c.b = 2.74600 c.c = 2.56130 Isot.species 8: A = 1431.91553 B = 1179.95047 C = 1088.51945 I.a = 352.93912 I.b = 428.30527 I.c = 464.28110 incr. from c.a = 1.61451 c.b = 2.74468 c.c = 2.56505 Isot.species 9: A = 1429.74558 B = 1173.92058 C = 1092.45568 I.a = 353.47478 I.b = 430.50528 I.c = 462.60825 incr. from c.a = 1.61573 c.b = 2.75197 c.c = 2.56021 Isot.species 10: A = 1427.71944 B = 1179.44551 C = 1087.85359 I.a = 353.97641 I.b = 428.48865 I.c = 464.56528 incr. from c.a = 1.61687 c.b = 2.74549 c.c = 2.56566 Isot.species 11: A = 1445.20850 B = 1168.66409 C = 1083.55649 I.a = 349.69280 I.b = 432.44163 I.c = 466.40762 incr. from c.a = 1.60706 c.b = 2.75775 c.c = 2.57110 Isot.species 12: A = 1446.23465 B = 1148.66667 C = 1067.25758 I.a = 349.44468 I.b = 439.97012 I.c = 473.53050 incr. from c.a = 1.60648 c.b = 2.78177 c.c = 2.59068 I.obs, I.obs-calc and derivatives: 349.26740 0.00422 ... 80.635 45.871 32.356 51.283 102.247 2.011 -2.303 39.585 63.966 6.707 0.204 -0.075 0.695 -4.417 1.825 -0.161 0.166 -0.249 -1.397 -1.956 -2.249 0.607 -0.993 0.451 -0.114 18.646 0.000 0.000 427.06864 0.00261 ... 86.929 33.397 124.917 20.786 21.041 77.915 42.395 24.400 42.812 66.378 0.558 0.500 -0.274 -0.045 0.287 0.582 1.070 0.723 -0.367 0.650 0.996 0.748 0.122 -0.245 0.293 0.000 20.599 0.000 460.64947 0.00333 ... 128.169 13.603 81.665 48.266 97.769 79.979 35.475 15.940 15.993 69.091 -0.215 2.801 0.700 -4.474 2.439 0.380 0.211 0.708 -0.758 -1.161 -0.822 -0.199 -1.294 0.282 -0.974 0.000 0.000 21.403 349.81540 0.00284 ... 81.349 45.876 32.505 51.093 102.491 1.946 -2.460 39.521 64.004 6.727 0.202 -0.082 0.694 -4.437 1.829 -0.163 0.167 -0.248 -1.394 -1.957 -2.247 0.604 -0.995 0.451 -0.112 18.660 0.000 0.000 427.42002 -0.00116 ... 86.322 33.712 125.418 20.290 20.685 77.930 42.710 24.759 43.356 66.255 0.554 0.486 -0.274 -0.007 0.284 0.583 1.070 0.731 -0.367 0.640 0.980 0.743 0.119 -0.246 0.289 0.000 20.606 0.001 460.93292 -0.00257 ... 128.637 13.304 81.663 48.697 98.683 79.880 35.325 15.491 15.484 69.144 -0.212 2.800 0.697 -4.527 2.454 0.380 0.217 0.707 -0.754 -1.148 -0.794 -0.198 -1.295 0.280 -0.967 0.000 0.001 21.408 349.53692 -0.00084 ... 80.379 46.017 32.154 51.292 102.406 2.131 -1.913 39.780 63.788 6.711 0.209 -0.082 0.699 -4.406 1.830 -0.154 0.158 -0.256 -1.403 -1.959 -2.252 0.603 -0.996 0.440 -0.109 18.652 0.000 0.000 428.11826 -0.00006 ... 88.155 33.217 126.336 20.923 20.800 77.981 41.742 24.234 42.568 66.407 0.556 0.525 -0.275 -0.072 0.278 0.573 1.068 0.716 -0.372 0.645 0.989 0.755 0.126 -0.239 0.294 0.000 20.624 0.000 461.61293 0.00099 ... 128.461 13.752 83.189 47.983 97.448 80.132 35.175 16.097 16.252 68.763 -0.225 2.817 0.694 -4.474 2.435 0.372 0.212 0.714 -0.770 -1.177 -0.838 -0.195 -1.296 0.283 -0.974 0.000 0.000 21.425 349.33291 -0.00412 ... 80.300 45.864 32.538 51.434 102.328 2.069 -2.156 39.576 63.960 6.558 0.203 -0.083 0.692 -4.413 1.828 -0.160 0.168 -0.245 -1.401 -1.955 -2.243 0.609 -0.994 0.449 -0.114 18.647 0.000 0.000 429.01885 -0.00157 ... 88.387 33.510 125.503 20.665 21.057 77.570 42.737 24.475 42.811 66.711 0.563 0.525 -0.261 -0.014 0.285 0.586 1.078 0.726 -0.363 0.654 0.999 0.745 0.123 -0.242 0.286 0.000 20.646 0.000 462.55951 0.00076 ... 129.575 13.628 81.841 48.322 98.029 79.727 35.982 15.945 15.884 69.442 -0.206 2.824 0.710 -4.453 2.443 0.389 0.213 0.706 -0.747 -1.150 -0.811 -0.206 -1.294 0.280 -0.976 0.000 0.000 21.447 351.09245 0.00029 ... 83.357 45.755 31.974 51.033 103.238 1.778 -3.467 39.633 64.027 7.334 0.208 -0.015 0.714 -4.564 1.856 -0.171 0.163 -0.263 -1.401 -1.975 -2.298 0.611 -0.978 0.472 -0.128 18.692 0.003 0.000 427.92503 0.00085 ... 83.729 34.446 124.721 20.018 20.952 78.437 44.604 25.759 43.858 65.699 0.549 0.459 -0.281 0.059 0.306 0.589 1.054 0.733 -0.376 0.638 0.980 0.742 0.111 -0.262 0.288 0.002 20.608 0.010 462.62203 -0.00004 ... 129.345 12.421 81.050 49.746 101.284 80.120 35.919 14.634 14.968 69.095 -0.206 2.804 0.688 -4.656 2.511 0.377 0.215 0.700 -0.758 -1.148 -0.802 -0.184 -1.285 0.289 -0.964 0.000 0.009 21.439 352.28505 0.00043 ... 81.073 48.677 33.004 51.380 102.468 2.026 -2.508 39.237 64.312 6.601 0.217 -0.097 0.680 -4.448 1.829 -0.162 0.169 -0.241 -1.374 -1.941 -2.271 0.643 -0.993 0.457 -0.113 18.726 0.000 0.000 429.71854 -0.00024 ... 89.551 34.010 124.426 22.788 24.070 77.871 41.512 22.405 41.278 66.505 0.607 0.486 -0.301 -0.269 0.335 0.585 1.078 0.715 -0.323 0.716 1.052 0.803 0.122 -0.244 0.317 0.000 20.645 0.020 461.02078 -0.00258 ... 126.083 15.853 82.537 46.366 94.958 80.097 36.210 17.627 17.848 68.860 -0.245 2.792 0.712 -4.281 2.396 0.377 0.203 0.722 -0.778 -1.213 -0.899 -0.224 -1.294 0.285 -0.995 0.000 0.019 21.391 351.96995 0.00099 ... 79.444 45.813 32.353 52.128 105.395 2.457 -1.296 39.652 63.917 6.159 0.207 -0.101 0.682 -4.447 1.836 -0.149 0.164 -0.241 -1.405 -1.944 -2.227 0.614 -0.996 0.438 -0.113 18.714 0.003 0.001 428.70905 -0.00102 ... 87.590 35.210 126.437 17.867 17.503 77.427 42.643 26.624 44.921 66.722 0.536 0.551 -0.228 0.091 0.217 0.565 1.071 0.737 -0.406 0.563 0.881 0.738 0.124 -0.222 0.249 0.003 20.605 0.032 462.92552 0.00005 ... 132.134 11.803 79.848 50.994 101.686 79.869 35.022 13.898 13.817 69.838 -0.179 2.847 0.687 -4.758 2.469 0.394 0.210 0.676 -0.705 -1.071 -0.749 -0.191 -1.280 0.281 -0.950 0.001 0.031 21.422 352.93834 -0.00078 ... 83.542 45.371 33.855 50.275 102.486 1.556 -3.540 41.800 64.482 7.180 0.195 -0.034 0.729 -4.485 1.843 -0.200 0.184 -0.241 -1.464 -2.071 -2.336 0.618 -1.042 0.493 -0.137 18.738 0.006 0.001 428.30476 -0.00052 ... 85.943 31.539 122.801 24.167 25.347 78.514 44.414 23.677 40.461 65.918 0.581 0.448 -0.323 -0.203 0.366 0.647 1.062 0.707 -0.317 0.754 1.121 0.753 0.120 -0.274 0.338 0.006 20.591 0.034 464.28135 0.00025 ... 126.486 15.212 81.993 45.525 96.633 80.347 37.629 19.572 18.500 68.842 -0.229 2.795 0.728 -4.371 2.483 0.403 0.190 0.717 -0.818 -1.280 -0.944 -0.209 -1.378 0.289 -1.002 0.001 0.033 21.451 353.47250 -0.00228 ... 79.829 46.399 31.931 51.267 102.671 2.388 -1.025 40.285 67.371 6.795 0.220 -0.091 0.718 -4.374 1.840 -0.139 0.148 -0.274 -1.424 -1.969 -2.261 0.596 -1.002 0.417 -0.104 18.753 0.003 0.003 430.50686 0.00158 ... 92.109 30.707 125.706 24.482 24.718 77.573 39.922 21.244 41.627 67.300 0.583 0.564 -0.301 -0.386 0.326 0.568 1.149 0.681 -0.326 0.732 1.122 0.775 0.138 -0.227 0.335 0.003 20.608 0.077 462.60958 0.00134 ... 124.382 16.432 85.809 44.128 93.255 80.113 36.461 19.134 20.825 67.967 -0.262 2.837 0.779 -4.150 2.376 0.361 0.232 0.758 -0.862 -1.281 -0.959 -0.205 -1.304 0.282 -1.071 0.002 0.074 21.366 353.97913 0.00271 ... 84.191 45.980 32.674 54.432 102.292 1.535 -3.428 39.494 63.990 7.216 0.197 -0.057 0.738 -4.467 1.817 -0.176 0.171 -0.254 -1.401 -1.973 -2.263 0.599 -0.992 0.463 -0.114 18.768 0.004 0.001 428.48865 0.00000 ... 81.597 35.886 126.817 18.477 18.004 78.342 44.883 27.455 46.092 65.373 0.530 0.430 -0.266 0.263 0.264 0.594 1.053 0.764 -0.459 0.556 0.903 0.719 0.096 -0.262 0.263 0.004 20.564 0.070 464.56314 -0.00214 ... 131.687 11.306 80.960 55.358 103.122 79.578 34.163 12.760 12.642 69.442 -0.190 2.797 0.653 -4.826 2.518 0.384 0.240 0.691 -0.695 -1.058 -0.655 -0.180 -1.290 0.271 -0.927 0.000 0.068 21.420 349.69389 0.00109 ... 78.282 46.007 31.877 51.777 103.725 2.543 -0.933 39.666 63.812 6.315 0.206 -0.120 0.650 -4.428 1.867 -0.141 0.160 -0.253 -1.392 -1.946 -2.227 0.602 -1.009 0.445 -0.096 18.651 0.007 0.000 432.44121 -0.00042 ... 90.979 33.322 127.979 19.977 19.243 77.791 40.198 24.390 43.193 70.856 0.540 0.568 -0.258 -0.073 0.241 0.546 1.070 0.761 -0.383 0.616 0.945 0.760 0.135 -0.225 0.281 0.006 20.721 0.000 466.40846 0.00083 ... 130.536 13.507 83.640 48.235 97.692 80.415 34.660 15.883 15.782 73.219 -0.222 2.817 0.671 -4.531 2.438 0.370 0.197 0.741 -0.762 -1.177 -0.848 -0.195 -1.295 0.296 -0.962 0.000 0.000 21.536 349.44013 -0.00455 ... 81.633 45.805 33.796 50.932 101.693 1.762 -3.403 39.369 64.063 6.867 0.190 -0.053 0.701 -4.429 1.806 -0.184 0.188 -0.238 -1.407 -1.969 -2.277 0.619 -0.986 0.474 -0.128 18.647 0.003 0.002 439.97008 -0.00003 ... 89.629 33.608 126.314 21.399 23.033 86.936 45.056 24.433 42.364 66.879 0.584 0.528 -0.250 0.085 0.330 0.623 1.087 0.734 -0.347 0.693 1.081 0.730 0.111 -0.269 0.293 0.003 20.905 0.000 473.53027 -0.00023 ... 132.512 14.091 82.707 47.873 98.608 88.896 37.427 16.323 15.865 70.239 -0.189 2.872 0.742 -4.342 2.454 0.411 0.221 0.706 -0.733 -1.138 -0.779 -0.225 -1.298 0.271 -0.982 0.002 0.000 21.699 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 4: Chi-squared = 0.0001283839 ALAMDA = 0.10E-06 Constants (value,error,change): R( 3, 2) = 1.53851 +- 0.00402 0.000020 R( 8, 3) = 1.54929 +- 0.00369 -0.000008 R( 7, 3) = 1.52393 +- 0.00414 -0.000021 R( 5, 3) = 1.52372 +- 0.00235 0.000009 R( 4, 2) = 1.52825 +- 0.00269 0.000008 R( 2, 1) = 1.21298 +- 0.00115 0.000000 R( 6, 4) = 1.53302 +- 0.00398 -0.000007 R( 9, 6) = 1.54088 +- 0.00367 0.000006 R(11, 7) = 1.54389 +- 0.00347 0.000002 R(10, 7) = 1.53217 +- 0.00287 -0.000015 A( 8, 3, 2) = 102.32064 +- 0.27297 -0.000656 A( 7, 3, 2) = 100.68320 +- 0.17385 0.000596 A( 5, 3, 2) = 113.08380 +- 0.24631 -0.001168 A( 3, 2, 1) = 127.00945 +- 0.06831 0.000298 A( 6, 4, 2) = 101.54388 +- 0.08132 0.000118 A( 9, 6, 4) = 106.64099 +- 0.17020 0.000172 A(11, 7, 3) = 113.11749 +- 0.23452 0.001470 A(10, 7, 3) = 114.01762 +- 0.31808 0.001233 D( 5, 3, 2, 1) = 16.09698 +- 0.18938 -0.000041 D( 6, 4, 2, 5) = -13.57590 +- 0.18321 0.000198 D( 7, 3, 2, 1) = 145.74836 +- 0.20036 -0.001418 D( 8, 3, 2, 4) = 72.38553 +- 0.21252 0.000597 D( 9, 6, 4, 2) = -72.42600 +- 0.11745 0.000088 D(10, 7, 3, 5) = -63.01254 +- 0.40171 -0.002670 D(11, 7, 3, 5) = 60.01474 +- 0.36951 0.000924 c_a = 0.08613 +- 0.02052 -0.000094 c_b = 0.13304 +- 0.02118 -0.000053 c_c = 0.11938 +- 0.02051 -0.000050 ------------------------------------------------------------------------------ ITERATION 5 ------------------------------------------------------------------------------ Isot.species 1: A = 1446.98622 B = 1183.37441 C = 1097.10897 I.a = 349.26318 I.b = 427.06603 I.c = 460.64614 incr. from c.a = 1.60545 c.b = 2.74097 c.c = 2.55555 Isot.species 2: A = 1444.71370 B = 1182.39114 C = 1096.42029 I.a = 349.81257 I.b = 427.42117 I.c = 460.93548 incr. from c.a = 1.60672 c.b = 2.74212 c.c = 2.55635 Isot.species 3: A = 1445.84954 B = 1180.46575 C = 1094.81354 I.a = 349.53776 I.b = 428.11832 I.c = 461.61195 incr. from c.a = 1.60609 c.b = 2.74435 c.c = 2.55823 Isot.species 4: A = 1446.68033 B = 1177.98358 C = 1092.57257 I.a = 349.33703 I.b = 429.02042 I.c = 462.55876 incr. from c.a = 1.60563 c.b = 2.74725 c.c = 2.56087 Isot.species 5: A = 1439.44826 B = 1181.00131 C = 1092.42304 I.a = 351.09217 I.b = 427.92417 I.c = 462.62207 incr. from c.a = 1.60969 c.b = 2.74375 c.c = 2.56100 Isot.species 6: A = 1434.57585 B = 1176.06916 C = 1096.21127 I.a = 352.28462 I.b = 429.71879 I.c = 461.02337 incr. from c.a = 1.61240 c.b = 2.74959 c.c = 2.55652 Isot.species 7: A = 1435.86244 B = 1178.83634 C = 1091.70709 I.a = 351.96896 I.b = 428.71007 I.c = 462.92546 incr. from c.a = 1.61172 c.b = 2.74638 c.c = 2.56172 Isot.species 8: A = 1431.91554 B = 1179.95047 C = 1088.51944 I.a = 352.93912 I.b = 428.30527 I.c = 464.28110 incr. from c.a = 1.61396 c.b = 2.74506 c.c = 2.56547 Isot.species 9: A = 1429.74558 B = 1173.92057 C = 1092.45569 I.a = 353.47478 I.b = 430.50528 I.c = 462.60824 incr. from c.a = 1.61518 c.b = 2.75235 c.c = 2.56063 Isot.species 10: A = 1427.71946 B = 1179.44550 C = 1087.85358 I.a = 353.97641 I.b = 428.48865 I.c = 464.56529 incr. from c.a = 1.61631 c.b = 2.74587 c.c = 2.56609 Isot.species 11: A = 1445.20853 B = 1168.66408 C = 1083.55650 I.a = 349.69279 I.b = 432.44164 I.c = 466.40762 incr. from c.a = 1.60651 c.b = 2.75813 c.c = 2.57153 Isot.species 12: A = 1446.23463 B = 1148.66667 C = 1067.25758 I.a = 349.44469 I.b = 439.97012 I.c = 473.53050 incr. from c.a = 1.60593 c.b = 2.78216 c.c = 2.59111 I.obs, I.obs-calc and derivatives: 349.26740 0.00422 ... 80.633 45.871 32.356 51.282 102.247 2.011 -2.303 39.585 63.966 6.707 0.204 -0.075 0.695 -4.417 1.825 -0.161 0.166 -0.249 -1.397 -1.956 -2.249 0.607 -0.993 0.451 -0.114 18.646 0.000 0.000 427.06864 0.00261 ... 86.930 33.397 124.917 20.786 21.041 77.915 42.395 24.400 42.813 66.378 0.558 0.500 -0.274 -0.045 0.287 0.582 1.070 0.723 -0.367 0.650 0.996 0.748 0.122 -0.245 0.293 0.000 20.599 0.000 460.64947 0.00333 ... 128.168 13.603 81.664 48.266 97.769 79.979 35.475 15.940 15.993 69.091 -0.215 2.801 0.700 -4.474 2.439 0.380 0.211 0.708 -0.757 -1.161 -0.822 -0.199 -1.294 0.282 -0.974 0.000 0.000 21.403 349.81540 0.00283 ... 81.347 45.876 32.506 51.093 102.491 1.946 -2.460 39.521 64.004 6.726 0.202 -0.082 0.694 -4.437 1.829 -0.163 0.167 -0.248 -1.394 -1.957 -2.247 0.603 -0.995 0.451 -0.112 18.660 0.000 0.000 427.42002 -0.00115 ... 86.323 33.712 125.417 20.291 20.685 77.930 42.710 24.759 43.356 66.255 0.554 0.486 -0.274 -0.007 0.284 0.583 1.070 0.731 -0.367 0.640 0.980 0.743 0.119 -0.246 0.289 0.000 20.606 0.001 460.93292 -0.00256 ... 128.636 13.304 81.662 48.697 98.683 79.880 35.325 15.491 15.483 69.144 -0.212 2.800 0.698 -4.527 2.454 0.380 0.217 0.707 -0.754 -1.148 -0.794 -0.198 -1.295 0.280 -0.967 0.000 0.001 21.408 349.53692 -0.00084 ... 80.377 46.017 32.155 51.292 102.406 2.131 -1.913 39.780 63.788 6.710 0.209 -0.082 0.699 -4.406 1.830 -0.154 0.158 -0.256 -1.403 -1.959 -2.252 0.603 -0.996 0.440 -0.109 18.653 0.000 0.000 428.11826 -0.00006 ... 88.156 33.217 126.335 20.923 20.800 77.981 41.742 24.234 42.568 66.407 0.556 0.525 -0.275 -0.072 0.278 0.573 1.068 0.716 -0.372 0.645 0.989 0.755 0.126 -0.239 0.294 0.000 20.624 0.000 461.61293 0.00099 ... 128.460 13.752 83.188 47.983 97.448 80.132 35.175 16.097 16.251 68.763 -0.225 2.817 0.694 -4.474 2.435 0.372 0.212 0.714 -0.770 -1.177 -0.838 -0.195 -1.296 0.283 -0.974 0.000 0.000 21.425 349.33291 -0.00412 ... 80.299 45.865 32.539 51.434 102.329 2.069 -2.156 39.576 63.959 6.558 0.203 -0.083 0.692 -4.413 1.828 -0.160 0.168 -0.245 -1.401 -1.955 -2.243 0.609 -0.994 0.449 -0.114 18.647 0.000 0.000 429.01885 -0.00157 ... 88.388 33.510 125.502 20.665 21.057 77.570 42.737 24.475 42.812 66.711 0.563 0.526 -0.261 -0.014 0.285 0.586 1.078 0.725 -0.363 0.654 0.999 0.745 0.123 -0.242 0.286 0.000 20.646 0.000 462.55951 0.00076 ... 129.575 13.628 81.840 48.322 98.029 79.727 35.982 15.945 15.884 69.442 -0.206 2.824 0.710 -4.453 2.443 0.389 0.213 0.706 -0.747 -1.150 -0.811 -0.206 -1.294 0.280 -0.976 0.000 0.000 21.447 351.09245 0.00028 ... 83.356 45.755 31.975 51.032 103.239 1.778 -3.467 39.633 64.027 7.333 0.208 -0.015 0.714 -4.564 1.856 -0.171 0.163 -0.263 -1.401 -1.975 -2.298 0.611 -0.978 0.472 -0.128 18.692 0.003 0.000 427.92503 0.00085 ... 83.730 34.446 124.721 20.018 20.952 78.437 44.604 25.759 43.859 65.699 0.549 0.459 -0.281 0.059 0.306 0.589 1.054 0.733 -0.376 0.638 0.980 0.742 0.111 -0.262 0.288 0.002 20.608 0.010 462.62203 -0.00004 ... 129.345 12.421 81.048 49.746 101.284 80.120 35.919 14.634 14.968 69.095 -0.206 2.804 0.688 -4.656 2.511 0.377 0.215 0.700 -0.758 -1.148 -0.803 -0.184 -1.285 0.289 -0.964 0.000 0.009 21.439 352.28505 0.00043 ... 81.071 48.677 33.005 51.380 102.468 2.026 -2.508 39.237 64.312 6.601 0.217 -0.097 0.680 -4.448 1.829 -0.162 0.169 -0.241 -1.374 -1.941 -2.270 0.643 -0.993 0.457 -0.113 18.726 0.000 0.000 429.71854 -0.00024 ... 89.552 34.010 124.426 22.789 24.070 77.871 41.512 22.405 41.278 66.505 0.607 0.486 -0.301 -0.269 0.335 0.585 1.078 0.715 -0.323 0.716 1.052 0.803 0.122 -0.244 0.317 0.000 20.645 0.020 461.02078 -0.00258 ... 126.083 15.853 82.536 46.366 94.959 80.097 36.209 17.627 17.848 68.860 -0.245 2.792 0.712 -4.281 2.396 0.377 0.203 0.722 -0.778 -1.213 -0.899 -0.224 -1.294 0.285 -0.995 0.000 0.019 21.391 351.96995 0.00099 ... 79.443 45.813 32.354 52.128 105.395 2.457 -1.296 39.652 63.917 6.158 0.207 -0.101 0.682 -4.447 1.836 -0.149 0.164 -0.241 -1.405 -1.944 -2.227 0.614 -0.996 0.438 -0.113 18.714 0.003 0.001 428.70905 -0.00102 ... 87.591 35.210 126.436 17.868 17.503 77.427 42.643 26.624 44.922 66.722 0.536 0.551 -0.228 0.091 0.217 0.565 1.071 0.737 -0.406 0.563 0.881 0.738 0.124 -0.222 0.249 0.003 20.605 0.032 462.92552 0.00005 ... 132.133 11.803 79.847 50.994 101.686 79.869 35.021 13.898 13.817 69.838 -0.179 2.847 0.687 -4.758 2.469 0.394 0.210 0.676 -0.705 -1.071 -0.749 -0.191 -1.280 0.281 -0.950 0.001 0.031 21.421 352.93834 -0.00078 ... 83.540 45.371 33.856 50.274 102.486 1.556 -3.540 41.800 64.482 7.180 0.195 -0.034 0.729 -4.485 1.843 -0.200 0.184 -0.241 -1.464 -2.071 -2.336 0.618 -1.042 0.493 -0.137 18.738 0.006 0.001 428.30476 -0.00052 ... 85.944 31.539 122.801 24.167 25.347 78.514 44.414 23.677 40.461 65.918 0.581 0.448 -0.323 -0.203 0.366 0.647 1.062 0.707 -0.317 0.754 1.121 0.753 0.120 -0.274 0.338 0.006 20.591 0.034 464.28135 0.00025 ... 126.485 15.212 81.992 45.525 96.634 80.347 37.629 19.572 18.500 68.842 -0.229 2.795 0.728 -4.371 2.483 0.403 0.190 0.717 -0.818 -1.280 -0.944 -0.209 -1.378 0.289 -1.002 0.001 0.033 21.451 353.47250 -0.00228 ... 79.827 46.399 31.932 51.267 102.671 2.388 -1.025 40.285 67.371 6.794 0.220 -0.091 0.718 -4.374 1.840 -0.139 0.148 -0.274 -1.424 -1.969 -2.261 0.596 -1.002 0.417 -0.104 18.753 0.003 0.003 430.50686 0.00157 ... 92.109 30.707 125.705 24.482 24.718 77.573 39.922 21.244 41.628 67.300 0.583 0.564 -0.301 -0.386 0.326 0.568 1.149 0.681 -0.326 0.732 1.122 0.775 0.138 -0.227 0.335 0.003 20.608 0.077 462.60958 0.00134 ... 124.382 16.432 85.808 44.128 93.255 80.113 36.461 19.134 20.824 67.967 -0.262 2.837 0.779 -4.150 2.376 0.361 0.232 0.758 -0.862 -1.281 -0.959 -0.205 -1.304 0.282 -1.071 0.002 0.074 21.366 353.97913 0.00272 ... 84.189 45.981 32.675 54.432 102.292 1.535 -3.428 39.494 63.990 7.216 0.197 -0.057 0.738 -4.467 1.817 -0.176 0.171 -0.254 -1.401 -1.973 -2.263 0.599 -0.992 0.463 -0.114 18.768 0.004 0.001 428.48865 0.00000 ... 81.597 35.886 126.817 18.477 18.004 78.342 44.883 27.455 46.092 65.374 0.530 0.430 -0.266 0.263 0.264 0.594 1.053 0.764 -0.459 0.556 0.903 0.719 0.096 -0.262 0.263 0.004 20.564 0.070 464.56314 -0.00214 ... 131.687 11.306 80.959 55.358 103.122 79.578 34.163 12.760 12.642 69.442 -0.190 2.797 0.653 -4.826 2.518 0.384 0.240 0.691 -0.695 -1.058 -0.655 -0.180 -1.290 0.271 -0.927 0.000 0.068 21.420 349.69389 0.00110 ... 78.281 46.007 31.878 51.776 103.725 2.543 -0.933 39.666 63.812 6.315 0.206 -0.120 0.650 -4.428 1.867 -0.141 0.160 -0.253 -1.392 -1.946 -2.227 0.602 -1.009 0.445 -0.096 18.651 0.007 0.000 432.44121 -0.00043 ... 90.980 33.322 127.978 19.977 19.243 77.791 40.198 24.390 43.193 70.856 0.540 0.568 -0.258 -0.073 0.241 0.546 1.070 0.761 -0.383 0.616 0.945 0.760 0.135 -0.225 0.281 0.006 20.721 0.000 466.40846 0.00083 ... 130.535 13.507 83.639 48.236 97.693 80.415 34.660 15.883 15.782 73.219 -0.222 2.817 0.671 -4.531 2.438 0.370 0.197 0.741 -0.762 -1.177 -0.848 -0.195 -1.295 0.296 -0.962 0.000 0.000 21.536 349.44013 -0.00456 ... 81.632 45.805 33.797 50.932 101.693 1.762 -3.403 39.369 64.063 6.867 0.190 -0.053 0.701 -4.429 1.806 -0.184 0.188 -0.238 -1.407 -1.969 -2.277 0.619 -0.986 0.474 -0.128 18.647 0.003 0.002 439.97008 -0.00003 ... 89.630 33.608 126.314 21.399 23.033 86.936 45.056 24.433 42.364 66.879 0.584 0.528 -0.250 0.085 0.330 0.623 1.087 0.734 -0.347 0.693 1.081 0.730 0.111 -0.269 0.293 0.003 20.905 0.000 473.53027 -0.00023 ... 132.512 14.091 82.706 47.873 98.608 88.896 37.427 16.323 15.865 70.239 -0.189 2.872 0.742 -4.342 2.454 0.411 0.221 0.706 -0.733 -1.138 -0.779 -0.225 -1.298 0.271 -0.982 0.002 0.000 21.699 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 5: Chi-squared = 0.0001283833 ALAMDA = 0.10E-07 Constants (value,error,change): R( 3, 2) = 1.53854 +- 0.00639 0.000031 R( 8, 3) = 1.54928 +- 0.00432 -0.000011 R( 7, 3) = 1.52390 +- 0.00614 -0.000027 R( 5, 3) = 1.52373 +- 0.00258 0.000006 R( 4, 2) = 1.52825 +- 0.00301 0.000001 R( 2, 1) = 1.21298 +- 0.00121 0.000001 R( 6, 4) = 1.53301 +- 0.00451 -0.000006 R( 9, 6) = 1.54088 +- 0.00391 0.000002 R(11, 7) = 1.54389 +- 0.00383 0.000000 R(10, 7) = 1.53217 +- 0.00329 -0.000002 A( 8, 3, 2) = 102.31924 +- 0.37803 -0.001406 A( 7, 3, 2) = 100.68298 +- 0.23243 -0.000226 A( 5, 3, 2) = 113.08186 +- 0.37775 -0.001933 A( 3, 2, 1) = 127.00986 +- 0.09372 0.000418 A( 6, 4, 2) = 101.54400 +- 0.08531 0.000117 A( 9, 6, 4) = 106.64105 +- 0.17782 0.000057 A(11, 7, 3) = 113.11846 +- 0.27752 0.000977 A(10, 7, 3) = 114.01698 +- 0.42327 -0.000638 D( 5, 3, 2, 1) = 16.09646 +- 0.22965 -0.000521 D( 6, 4, 2, 5) = -13.57561 +- 0.20538 0.000293 D( 7, 3, 2, 1) = 145.74755 +- 0.23889 -0.000811 D( 8, 3, 2, 4) = 72.38673 +- 0.29216 0.001192 D( 9, 6, 4, 2) = -72.42608 +- 0.12486 -0.000083 D(10, 7, 3, 5) = -63.01495 +- 0.51980 -0.002411 D(11, 7, 3, 5) = 60.01326 +- 0.53512 -0.001477 c_a = 0.08610 +- 0.02544 -0.000030 c_b = 0.13306 +- 0.02743 0.000018 c_c = 0.11940 +- 0.02622 0.000020 ------------------------------------------------------------------------------ ITERATION 6 ------------------------------------------------------------------------------ Isot.species 1: A = 1446.98622 B = 1183.37440 C = 1097.10896 I.a = 349.26318 I.b = 427.06603 I.c = 460.64614 incr. from c.a = 1.60541 c.b = 2.74116 c.c = 2.55575 Isot.species 2: A = 1444.71369 B = 1182.39114 C = 1096.42029 I.a = 349.81257 I.b = 427.42117 I.c = 460.93548 incr. from c.a = 1.60668 c.b = 2.74231 c.c = 2.55655 Isot.species 3: A = 1445.84954 B = 1180.46575 C = 1094.81354 I.a = 349.53776 I.b = 428.11832 I.c = 461.61195 incr. from c.a = 1.60605 c.b = 2.74454 c.c = 2.55843 Isot.species 4: A = 1446.68033 B = 1177.98357 C = 1092.57257 I.a = 349.33703 I.b = 429.02042 I.c = 462.55876 incr. from c.a = 1.60559 c.b = 2.74744 c.c = 2.56106 Isot.species 5: A = 1439.44826 B = 1181.00131 C = 1092.42304 I.a = 351.09217 I.b = 427.92417 I.c = 462.62207 incr. from c.a = 1.60965 c.b = 2.74394 c.c = 2.56119 Isot.species 6: A = 1434.57585 B = 1176.06916 C = 1096.21127 I.a = 352.28462 I.b = 429.71879 I.c = 461.02337 incr. from c.a = 1.61236 c.b = 2.74978 c.c = 2.55672 Isot.species 7: A = 1435.86244 B = 1178.83635 C = 1091.70709 I.a = 351.96896 I.b = 428.71007 I.c = 462.92546 incr. from c.a = 1.61168 c.b = 2.74656 c.c = 2.56192 Isot.species 8: A = 1431.91554 B = 1179.95047 C = 1088.51944 I.a = 352.93912 I.b = 428.30527 I.c = 464.28111 incr. from c.a = 1.61392 c.b = 2.74525 c.c = 2.56567 Isot.species 9: A = 1429.74558 B = 1173.92057 C = 1092.45569 I.a = 353.47478 I.b = 430.50528 I.c = 462.60824 incr. from c.a = 1.61514 c.b = 2.75254 c.c = 2.56083 Isot.species 10: A = 1427.71946 B = 1179.44549 C = 1087.85358 I.a = 353.97641 I.b = 428.48865 I.c = 464.56529 incr. from c.a = 1.61627 c.b = 2.74606 c.c = 2.56629 Isot.species 11: A = 1445.20853 B = 1168.66408 C = 1083.55650 I.a = 349.69279 I.b = 432.44164 I.c = 466.40762 incr. from c.a = 1.60647 c.b = 2.75832 c.c = 2.57173 Isot.species 12: A = 1446.23463 B = 1148.66668 C = 1067.25757 I.a = 349.44469 I.b = 439.97012 I.c = 473.53050 incr. from c.a = 1.60589 c.b = 2.78235 c.c = 2.59131 I.obs, I.obs-calc and derivatives: 349.26740 0.00422 ... 80.633 45.871 32.357 51.282 102.247 2.011 -2.303 39.585 63.966 6.707 0.204 -0.075 0.695 -4.417 1.825 -0.161 0.166 -0.249 -1.397 -1.956 -2.249 0.607 -0.993 0.451 -0.114 18.646 0.000 0.000 427.06864 0.00261 ... 86.930 33.397 124.917 20.786 21.041 77.915 42.395 24.400 42.813 66.378 0.558 0.500 -0.274 -0.045 0.287 0.582 1.070 0.723 -0.367 0.650 0.996 0.748 0.122 -0.245 0.293 0.000 20.599 0.000 460.64947 0.00333 ... 128.168 13.603 81.664 48.266 97.769 79.979 35.474 15.940 15.993 69.091 -0.215 2.801 0.700 -4.474 2.439 0.380 0.211 0.708 -0.757 -1.161 -0.822 -0.199 -1.294 0.282 -0.974 0.000 0.000 21.403 349.81540 0.00283 ... 81.347 45.876 32.506 51.093 102.491 1.946 -2.460 39.521 64.004 6.726 0.202 -0.082 0.694 -4.437 1.829 -0.163 0.167 -0.248 -1.394 -1.957 -2.247 0.603 -0.995 0.451 -0.112 18.660 0.000 0.000 427.42002 -0.00115 ... 86.323 33.712 125.417 20.291 20.685 77.930 42.709 24.759 43.356 66.255 0.554 0.486 -0.274 -0.007 0.284 0.583 1.070 0.731 -0.367 0.640 0.980 0.743 0.119 -0.246 0.289 0.000 20.606 0.001 460.93292 -0.00255 ... 128.636 13.304 81.661 48.697 98.683 79.880 35.325 15.491 15.483 69.144 -0.212 2.800 0.698 -4.527 2.454 0.380 0.217 0.707 -0.754 -1.148 -0.794 -0.198 -1.295 0.280 -0.967 0.000 0.001 21.408 349.53692 -0.00084 ... 80.377 46.017 32.155 51.292 102.406 2.131 -1.913 39.780 63.788 6.710 0.209 -0.082 0.699 -4.406 1.830 -0.154 0.158 -0.256 -1.403 -1.959 -2.252 0.603 -0.996 0.440 -0.109 18.653 0.000 0.000 428.11826 -0.00006 ... 88.156 33.217 126.335 20.923 20.800 77.981 41.742 24.234 42.568 66.407 0.556 0.525 -0.275 -0.072 0.278 0.573 1.068 0.716 -0.372 0.645 0.989 0.755 0.126 -0.239 0.294 0.000 20.624 0.000 461.61293 0.00099 ... 128.460 13.752 83.187 47.983 97.448 80.132 35.175 16.097 16.251 68.763 -0.225 2.817 0.694 -4.474 2.435 0.372 0.212 0.714 -0.770 -1.177 -0.838 -0.195 -1.296 0.283 -0.974 0.000 0.000 21.425 349.33291 -0.00412 ... 80.299 45.865 32.539 51.434 102.329 2.069 -2.156 39.576 63.959 6.558 0.203 -0.083 0.692 -4.413 1.828 -0.160 0.168 -0.245 -1.401 -1.955 -2.243 0.609 -0.994 0.449 -0.114 18.647 0.000 0.000 429.01885 -0.00158 ... 88.388 33.510 125.502 20.665 21.057 77.570 42.736 24.475 42.812 66.711 0.563 0.526 -0.261 -0.014 0.285 0.586 1.078 0.725 -0.363 0.654 0.999 0.745 0.123 -0.242 0.286 0.000 20.646 0.000 462.55951 0.00076 ... 129.574 13.628 81.840 48.322 98.029 79.727 35.981 15.945 15.884 69.442 -0.206 2.824 0.710 -4.453 2.443 0.389 0.213 0.706 -0.747 -1.150 -0.811 -0.206 -1.294 0.280 -0.976 0.000 0.000 21.447 351.09245 0.00028 ... 83.356 45.755 31.975 51.032 103.239 1.778 -3.467 39.633 64.027 7.333 0.208 -0.015 0.714 -4.564 1.856 -0.171 0.163 -0.263 -1.401 -1.975 -2.298 0.611 -0.978 0.472 -0.128 18.692 0.003 0.000 427.92503 0.00085 ... 83.730 34.446 124.721 20.018 20.952 78.437 44.604 25.759 43.859 65.699 0.549 0.459 -0.281 0.059 0.306 0.589 1.054 0.733 -0.376 0.638 0.980 0.742 0.111 -0.262 0.288 0.002 20.608 0.010 462.62203 -0.00004 ... 129.344 12.421 81.048 49.746 101.284 80.120 35.919 14.634 14.968 69.095 -0.206 2.804 0.688 -4.656 2.511 0.377 0.215 0.700 -0.758 -1.148 -0.803 -0.184 -1.285 0.289 -0.964 0.000 0.009 21.439 352.28505 0.00043 ... 81.071 48.677 33.005 51.380 102.468 2.026 -2.508 39.237 64.312 6.601 0.217 -0.097 0.680 -4.448 1.829 -0.162 0.169 -0.241 -1.374 -1.941 -2.270 0.643 -0.993 0.457 -0.113 18.726 0.000 0.000 429.71854 -0.00024 ... 89.552 34.010 124.426 22.789 24.070 77.871 41.512 22.405 41.278 66.505 0.607 0.486 -0.301 -0.269 0.335 0.585 1.078 0.715 -0.323 0.716 1.052 0.803 0.122 -0.244 0.317 0.000 20.645 0.020 461.02078 -0.00258 ... 126.083 15.853 82.536 46.366 94.959 80.097 36.209 17.627 17.848 68.860 -0.245 2.792 0.712 -4.281 2.396 0.377 0.203 0.722 -0.778 -1.213 -0.899 -0.224 -1.294 0.285 -0.995 0.000 0.019 21.391 351.96995 0.00099 ... 79.443 45.813 32.354 52.128 105.395 2.457 -1.296 39.652 63.917 6.158 0.207 -0.101 0.682 -4.447 1.836 -0.149 0.164 -0.241 -1.405 -1.944 -2.227 0.614 -0.996 0.438 -0.113 18.714 0.003 0.001 428.70905 -0.00102 ... 87.591 35.210 126.436 17.868 17.503 77.427 42.643 26.624 44.922 66.722 0.536 0.551 -0.228 0.091 0.217 0.565 1.071 0.737 -0.406 0.563 0.881 0.738 0.124 -0.222 0.249 0.003 20.605 0.032 462.92552 0.00005 ... 132.133 11.803 79.847 50.994 101.686 79.869 35.021 13.898 13.817 69.838 -0.179 2.847 0.687 -4.758 2.469 0.394 0.210 0.676 -0.705 -1.071 -0.749 -0.191 -1.280 0.281 -0.950 0.001 0.031 21.421 352.93834 -0.00078 ... 83.540 45.371 33.856 50.274 102.486 1.556 -3.540 41.800 64.482 7.180 0.195 -0.034 0.729 -4.485 1.843 -0.200 0.184 -0.241 -1.464 -2.071 -2.336 0.618 -1.042 0.493 -0.137 18.738 0.006 0.001 428.30476 -0.00052 ... 85.944 31.539 122.801 24.167 25.347 78.514 44.414 23.677 40.461 65.918 0.581 0.448 -0.323 -0.203 0.366 0.647 1.062 0.707 -0.317 0.754 1.121 0.753 0.120 -0.274 0.338 0.006 20.591 0.034 464.28135 0.00025 ... 126.485 15.212 81.992 45.525 96.634 80.347 37.629 19.572 18.500 68.842 -0.229 2.795 0.728 -4.371 2.483 0.403 0.190 0.717 -0.818 -1.280 -0.944 -0.209 -1.378 0.289 -1.002 0.001 0.033 21.451 353.47250 -0.00228 ... 79.827 46.399 31.932 51.267 102.671 2.388 -1.025 40.285 67.371 6.794 0.220 -0.091 0.718 -4.374 1.840 -0.139 0.148 -0.274 -1.424 -1.969 -2.261 0.596 -1.002 0.417 -0.104 18.753 0.003 0.003 430.50686 0.00157 ... 92.110 30.707 125.705 24.482 24.718 77.573 39.922 21.244 41.628 67.300 0.583 0.565 -0.301 -0.386 0.326 0.568 1.149 0.681 -0.326 0.732 1.122 0.775 0.138 -0.227 0.335 0.003 20.608 0.077 462.60958 0.00134 ... 124.382 16.433 85.807 44.128 93.255 80.113 36.461 19.134 20.824 67.967 -0.262 2.837 0.779 -4.150 2.376 0.361 0.232 0.758 -0.862 -1.281 -0.959 -0.205 -1.304 0.282 -1.071 0.002 0.074 21.366 353.97913 0.00272 ... 84.189 45.981 32.675 54.432 102.292 1.535 -3.428 39.494 63.990 7.216 0.197 -0.057 0.738 -4.467 1.817 -0.176 0.171 -0.254 -1.401 -1.973 -2.263 0.599 -0.992 0.463 -0.114 18.768 0.004 0.001 428.48865 0.00000 ... 81.597 35.886 126.817 18.477 18.004 78.342 44.883 27.455 46.092 65.374 0.530 0.430 -0.266 0.263 0.264 0.594 1.053 0.764 -0.459 0.556 0.903 0.719 0.096 -0.262 0.263 0.004 20.564 0.070 464.56314 -0.00214 ... 131.687 11.306 80.959 55.358 103.122 79.578 34.163 12.760 12.642 69.442 -0.190 2.797 0.653 -4.826 2.518 0.384 0.240 0.691 -0.695 -1.058 -0.655 -0.180 -1.290 0.271 -0.927 0.000 0.068 21.420 349.69389 0.00110 ... 78.280 46.007 31.878 51.776 103.725 2.543 -0.933 39.666 63.812 6.315 0.206 -0.120 0.650 -4.428 1.867 -0.141 0.160 -0.253 -1.392 -1.946 -2.227 0.602 -1.009 0.445 -0.096 18.651 0.007 0.000 432.44121 -0.00043 ... 90.980 33.322 127.978 19.977 19.243 77.791 40.198 24.390 43.193 70.856 0.540 0.568 -0.258 -0.073 0.241 0.546 1.070 0.761 -0.383 0.616 0.945 0.760 0.135 -0.225 0.281 0.006 20.721 0.000 466.40846 0.00084 ... 130.535 13.507 83.638 48.236 97.693 80.415 34.660 15.883 15.782 73.219 -0.222 2.817 0.671 -4.531 2.438 0.370 0.197 0.741 -0.762 -1.177 -0.848 -0.195 -1.295 0.296 -0.962 0.000 0.000 21.536 349.44013 -0.00456 ... 81.632 45.805 33.797 50.931 101.693 1.762 -3.403 39.369 64.063 6.867 0.190 -0.053 0.701 -4.429 1.806 -0.184 0.188 -0.238 -1.407 -1.969 -2.277 0.619 -0.986 0.474 -0.128 18.647 0.003 0.002 439.97008 -0.00003 ... 89.630 33.608 126.313 21.399 23.033 86.936 45.056 24.433 42.364 66.879 0.584 0.528 -0.250 0.085 0.330 0.623 1.087 0.734 -0.347 0.693 1.081 0.730 0.111 -0.269 0.293 0.003 20.905 0.000 473.53027 -0.00023 ... 132.512 14.091 82.706 47.873 98.608 88.896 37.427 16.323 15.865 70.239 -0.189 2.872 0.742 -4.342 2.454 0.411 0.221 0.706 -0.733 -1.138 -0.779 -0.225 -1.298 0.271 -0.982 0.002 0.000 21.699 ______________________________________________________________________________ after: 6 iterations, ALAMDA= 0.10E-08 FINAL RESULTS OF LEAST SQUARES FIT: R( 3, 2) = 1.538550 +- 0.007078 C1.C2 R( 8, 3) = 1.549273 +- 0.004470 C1.C6 R( 7, 3) = 1.523894 +- 0.006674 C1.C7 R( 5, 3) = 1.523730 +- 0.002617 C1.C10 R( 4, 2) = 1.528250 +- 0.003060 C2.C3 R( 2, 1) = 1.212984 +- 0.001215 C2.O R( 6, 4) = 1.533010 +- 0.004623 C3.C4 R( 9, 6) = 1.540881 +- 0.003953 C4.C5 R(11, 7) = 1.543888 +- 0.003889 C7.C8 R(10, 7) = 1.532169 +- 0.003369 C7.C9 A( 8, 3, 2) = 102.318928 +- 0.409721 C2.C1.C6 A( 7, 3, 2) = 100.682864 +- 0.246447 C2.C1.C7 A( 5, 3, 2) = 113.081482 +- 0.417283 C2.C1.C10 A( 3, 2, 1) = 127.009942 +- 0.101109 C1.C2.O and at atom 4 A( 6, 4, 2) = 101.544015 +- 0.085936 C2.C3.C4 A( 9, 6, 4) = 106.641064 +- 0.178999 C3.C4.C5 A(11, 7, 3) = 113.118585 +- 0.285835 C1.C7.C8 A(10, 7, 3) = 114.016728 +- 0.450736 C1.C7.C9 D( 4, 2, 1, 3) = [-180.000000 ] FIXED C3.C2.O.C1 D( 5, 3, 2, 1) = 16.096341 +- 0.239630 C10.C1.C2.O D( 6, 4, 2, 5) = -13.575566 +- 0.209062 C4.C3.C2.C10 D( 7, 3, 2, 1) = 145.747468 +- 0.245463 C7.C1.C2.O D( 8, 3, 2, 4) = 72.386972 +- 0.316518 C6.C1.C2.C3 D( 9, 6, 4, 2) = -72.426097 +- 0.126057 C5.C4.C3.C2 D(10, 7, 3, 5) = -63.015344 +- 0.551170 C9.C7.C1.C10 D(11, 7, 3, 5) = 60.012824 +- 0.582393 C8.C7.C1.C10 c_a = 0.086102 +- 0.026374 c.a c_b = 0.133071 +- 0.028749 c.b c_c = 0.119411 +- 0.027440 c.c Chi-squared = 0.0001283833 Deviation of fit = 0.004006 Ni Axis Iobs Icalc Io-c Bobs Bcalc Bo-c 1 a 349.26740 349.26318 0.00422 1446.9687 1446.9862 -0.0175 1 b 427.06864 427.06603 0.00261 1183.3672 1183.3744 -0.0072 1 c 460.64947 460.64614 0.00333 1097.1010 1097.1090 -0.0079 2 a 349.81540 349.81257 0.00283 1444.7020 1444.7137 -0.0117 2 b 427.42002 427.42117 -0.00115 1182.3943 1182.3911 0.0032 2 c 460.93292 460.93548 -0.00255 1096.4264 1096.4203 0.0061 3 a 349.53692 349.53776 -0.00084 1445.8530 1445.8495 0.0035 3 b 428.11826 428.11832 -0.00006 1180.4659 1180.4658 0.0002 3 c 461.61293 461.61195 0.00099 1094.8112 1094.8135 -0.0023 4 a 349.33291 349.33703 -0.00412 1446.6974 1446.6803 0.0171 4 b 429.01885 429.02042 -0.00158 1177.9879 1177.9836 0.0043 4 c 462.55951 462.55876 0.00076 1092.5708 1092.5726 -0.0018 5 a 351.09245 351.09217 0.00028 1439.4471 1439.4483 -0.0012 5 b 427.92503 427.92417 0.00085 1180.9990 1181.0013 -0.0023 5 c 462.62203 462.62207 -0.00004 1092.4231 1092.4230 0.0001 6 a 352.28505 352.28462 0.00043 1434.5741 1434.5759 -0.0018 6 b 429.71854 429.71879 -0.00024 1176.0698 1176.0692 0.0007 6 c 461.02078 461.02337 -0.00258 1096.2174 1096.2113 0.0061 7 a 351.96995 351.96896 0.00099 1435.8584 1435.8624 -0.0040 7 b 428.70905 428.71007 -0.00102 1178.8391 1178.8363 0.0028 7 c 462.92552 462.92546 0.00005 1091.7070 1091.7071 -0.0001 8 a 352.93834 352.93912 -0.00078 1431.9187 1431.9155 0.0032 8 b 428.30476 428.30527 -0.00052 1179.9519 1179.9505 0.0014 8 c 464.28135 464.28111 0.00025 1088.5189 1088.5194 -0.0006 9 a 353.47250 353.47478 -0.00228 1429.7548 1429.7456 0.0092 9 b 430.50686 430.50528 0.00157 1173.9163 1173.9206 -0.0043 9 c 462.60958 462.60824 0.00134 1092.4525 1092.4557 -0.0032 10 a 353.97913 353.97641 0.00272 1427.7085 1427.7195 -0.0110 10 b 428.48865 428.48865 0.00000 1179.4455 1179.4455 0.0000 10 c 464.56314 464.56529 -0.00214 1087.8586 1087.8536 0.0050 11 a 349.69389 349.69279 0.00110 1445.2040 1445.2085 -0.0045 11 b 432.44121 432.44164 -0.00043 1168.6652 1168.6641 0.0012 11 c 466.40846 466.40762 0.00084 1083.5546 1083.5565 -0.0019 12 a 349.44013 349.44469 -0.00456 1446.2535 1446.2346 0.0189 12 b 439.97008 439.97012 -0.00003 1148.6668 1148.6667 0.0001 12 c 473.53027 473.53050 -0.00023 1067.2581 1067.2576 0.0005 Correlation coefficients: 1 2 3 4 5 6 7 8 1: R( 3, 2) 1.000 2: R( 8, 3) -0.351 1.000 3: R( 7, 3) -0.617 0.308 1.000 4: R( 5, 3) 0.010 -0.567 -0.234 1.000 5: R( 4, 2) 0.014 0.199 0.153 -0.055 1.000 6: R( 2, 1) 0.107 -0.305 -0.225 0.238 -0.276 1.000 7: R( 6, 4) -0.127 0.168 0.371 -0.118 -0.494 -0.071 1.000 8: R( 9, 6) 0.077 0.121 0.166 -0.022 0.333 -0.027 -0.250 1.000 9: R(11, 7) 0.084 -0.024 -0.229 -0.043 -0.015 0.029 -0.091 0.028 10: R(10, 7) 0.157 0.072 0.148 -0.021 0.267 0.010 -0.019 0.131 11: A( 8, 3, 2) -0.850 0.046 0.661 0.184 -0.096 -0.166 0.186 -0.018 12: A( 7, 3, 2) -0.634 0.288 0.000 0.210 -0.168 -0.191 0.086 -0.173 13: A( 5, 3, 2) -0.900 0.536 0.741 -0.328 0.066 -0.207 0.247 -0.005 14: A( 3, 2, 1) 0.645 -0.448 -0.715 0.428 0.308 -0.065 -0.565 0.030 15: A( 6, 4, 2) 0.160 -0.004 -0.054 0.023 -0.006 -0.365 -0.212 0.373 16: A( 9, 6, 4) 0.045 -0.096 -0.139 0.039 0.132 -0.007 -0.335 -0.428 17: A(11, 7, 3) 0.303 -0.469 -0.231 0.369 -0.041 0.146 -0.044 -0.005 18: A(10, 7, 3) -0.642 0.191 0.164 0.003 -0.249 -0.134 0.178 -0.152 19: D( 5, 3, 2, 1) -0.509 -0.311 0.601 0.185 0.069 -0.058 0.101 0.026 20: D( 6, 4, 2, 5) 0.245 0.169 -0.130 -0.114 0.055 0.037 -0.039 0.400 21: D( 7, 3, 2, 1) -0.198 0.605 0.100 -0.560 -0.045 -0.211 0.093 -0.025 22: D( 8, 3, 2, 4) 0.708 -0.438 -0.808 0.314 -0.042 0.234 -0.276 -0.118 23: D( 9, 6, 4, 2) -0.110 -0.047 0.209 0.055 0.165 -0.103 -0.119 0.234 24: D(10, 7, 3, 5) -0.660 0.541 0.429 -0.289 0.052 -0.198 0.121 -0.044 25: D(11, 7, 3, 5) -0.824 0.447 0.399 -0.093 -0.031 -0.203 0.187 -0.081 26: c_a -0.269 -0.224 -0.331 0.062 -0.631 0.065 -0.002 -0.475 27: c_b 0.076 -0.327 -0.631 0.145 -0.056 0.218 -0.597 -0.347 28: c_c 0.110 -0.440 -0.597 0.159 -0.098 0.235 -0.590 -0.161 9 10 11 12 13 14 15 16 9: R(11, 7) 1.000 10: R(10, 7) -0.529 1.000 11: A( 8, 3, 2) -0.119 -0.201 1.000 12: A( 7, 3, 2) 0.183 -0.601 0.489 1.000 13: A( 5, 3, 2) -0.061 -0.126 0.703 0.455 1.000 14: A( 3, 2, 1) 0.076 0.163 -0.591 -0.229 -0.772 1.000 15: A( 6, 4, 2) 0.018 -0.011 -0.081 0.016 -0.125 0.290 1.000 16: A( 9, 6, 4) 0.016 -0.080 -0.085 0.002 -0.078 0.148 -0.237 1.000 17: A(11, 7, 3) -0.622 0.191 -0.071 -0.198 -0.396 0.258 0.080 0.043 18: A(10, 7, 3) 0.298 -0.770 0.611 0.837 0.582 -0.497 -0.036 0.015 19: D( 5, 3, 2, 1) -0.106 -0.090 0.697 0.082 0.425 -0.402 -0.098 0.068 20: D( 6, 4, 2, 5) 0.086 0.057 -0.328 -0.110 -0.115 0.167 0.326 -0.550 21: D( 7, 3, 2, 1) 0.499 -0.055 -0.061 0.124 0.323 -0.287 -0.110 0.045 22: D( 8, 3, 2, 4) 0.119 0.116 -0.760 -0.254 -0.783 0.801 0.035 0.215 23: D( 9, 6, 4, 2) -0.063 0.011 0.229 -0.054 0.102 -0.085 0.173 0.348 24: D(10, 7, 3, 5) 0.470 -0.187 0.422 0.411 0.713 -0.468 -0.118 -0.024 25: D(11, 7, 3, 5) 0.070 -0.525 0.647 0.832 0.819 -0.575 -0.049 -0.035 26: c_a 0.065 -0.319 0.196 0.437 0.040 -0.027 -0.127 0.059 27: c_b 0.136 -0.085 -0.215 0.063 -0.287 0.487 -0.114 0.212 28: c_c 0.086 -0.059 -0.188 -0.035 -0.296 0.495 -0.078 0.160 17 18 19 20 21 22 23 24 17: A(11, 7, 3) 1.000 18: A(10, 7, 3) -0.167 1.000 19: D( 5, 3, 2, 1) 0.159 0.307 1.000 20: D( 6, 4, 2, 5) -0.073 -0.159 -0.581 1.000 21: D( 7, 3, 2, 1) -0.871 0.101 -0.250 -0.094 1.000 22: D( 8, 3, 2, 4) 0.187 -0.489 -0.486 0.027 -0.115 1.000 23: D( 9, 6, 4, 2) 0.069 0.040 0.424 -0.608 0.050 -0.072 1.000 24: D(10, 7, 3, 5) -0.857 0.430 0.053 0.022 0.740 -0.481 -0.025 1.000 25: D(11, 7, 3, 5) -0.240 0.876 0.294 -0.097 0.150 -0.598 0.047 0.559 26: c_a -0.094 0.372 0.001 -0.231 0.163 0.119 -0.181 0.139 27: c_b -0.051 -0.078 -0.200 -0.115 0.047 0.454 -0.180 -0.039 28: c_c 0.041 -0.117 -0.140 -0.106 -0.016 0.509 -0.019 -0.110 25 26 27 28 25: D(11, 7, 3, 5) 1.000 26: c_a 0.198 1.000 27: c_b -0.182 0.634 1.000 28: c_c -0.210 0.616 0.905 1.000 ______________________________________________________________________________ Final principal coordinates of parent: ATOM NO. A B C MASS 1 -2.537831 0.221298 -0.234755 15.9949150 2 -1.376807 -0.129851 -0.241721 12.0000000 3 -0.216975 0.489947 0.556888 12.0000000 4 -0.767818 -1.278129 -1.045548 12.0000000 5 -0.543649 1.871750 1.109750 12.0000000 6 0.700791 -1.211814 -0.610911 12.0000000 7 0.932410 0.308109 -0.427033 12.0000000 8 0.053622 -0.587423 1.636842 12.0000000 9 0.756120 -1.733064 0.838071 12.0000000 10 2.307787 0.660999 0.148595 12.0000000 11 0.753762 1.124157 -1.725394 12.0000000 12 -1.435027 1.820127 1.736695 1.0078250 13 -0.751511 2.577976 0.303213 1.0078250 14 0.281691 2.258498 1.709351 1.0078250 15 1.396422 -1.702572 -1.298000 1.0078250 16 -0.916725 -1.099476 -2.113517 1.0078250 17 -1.256713 -2.224659 -0.801190 1.0078250 18 1.773418 -1.906286 1.195229 1.0078250 19 0.223031 -2.682909 0.916011 1.0078250 20 -0.854700 -0.917952 2.147086 1.0078250 21 0.709383 -0.158946 2.399098 1.0078250 22 3.088706 0.375711 -0.560930 1.0078250 23 2.385916 1.738252 0.309486 1.0078250 24 2.520812 0.166642 1.095248 1.0078250 25 0.929871 2.184003 -1.530009 1.0078250 26 1.477556 0.802377 -2.475636 1.0078250 27 -0.243650 1.035662 -2.158544 1.0078250 Principal coordinates and estimated uncertainties: ATOM NO. A dA B dB C dC 1 -2.53783 0.00108 0.22130 0.00255 -0.23476 0.00242 2 -1.37681 0.00157 -0.12985 0.00139 -0.24172 0.00141 3 -0.21698 0.00788 0.48995 0.00324 0.55689 0.00320 4 -0.76782 0.00289 -1.27813 0.00162 -1.04555 0.00187 5 -0.54365 0.00350 1.87175 0.00118 1.10975 0.00203 6 0.70079 0.00283 -1.21181 0.00166 -0.61091 0.00274 7 0.93241 0.00215 0.30811 0.00470 -0.42703 0.00410 8 0.05362 0.00665 -0.58742 0.00275 1.63684 0.00133 9 0.75612 0.00266 -1.73306 0.00133 0.83807 0.00225 10 2.30779 0.00131 0.66100 0.00248 0.14859 0.00301 11 0.75376 0.00289 1.12416 0.00154 -1.72539 0.00135 12 -1.43503 0.00532 1.82013 0.00587 1.73670 0.00532 13 -0.75151 0.00966 2.57798 0.00394 0.30321 0.00321 14 0.28169 0.00481 2.25850 0.00758 1.70935 0.00579 15 1.39642 0.00506 -1.70257 0.00298 -1.29800 0.00477 16 -0.91672 0.00404 -1.09948 0.00271 -2.11352 0.00178 17 -1.25671 0.00379 -2.22466 0.00157 -0.80119 0.00324 18 1.77342 0.00450 -1.90629 0.00426 1.19523 0.00897 19 0.22303 0.00508 -2.68291 0.00175 0.91601 0.00906 20 -0.85470 0.00640 -0.91795 0.00586 2.14709 0.00245 21 0.70938 0.00963 -0.15895 0.00378 2.39910 0.00216 22 3.08871 0.00317 0.37571 0.00440 -0.56093 0.00575 23 2.38592 0.00323 1.73825 0.00317 0.30949 0.00799 24 2.52081 0.00329 0.16664 0.00761 1.09525 0.00446 25 0.92987 0.00670 2.18400 0.00170 -1.53001 0.00324 26 1.47756 0.00653 0.80238 0.00339 -2.47564 0.00402 27 -0.24365 0.00442 1.03566 0.00723 -2.15854 0.00404 | | | 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 1 347.65777 424.32487 458.09039 1.60541 2.74116 2.55575 2 348.20589 424.67888 458.37891 1.60668 2.74229 2.55656 3 347.93168 425.37379 459.05352 1.60608 2.74452 2.55842 4 347.73143 426.27299 459.99770 1.60560 2.74743 2.56106 5 349.48237 425.18046 460.06081 1.60980 2.74371 2.56126 6 350.67226 426.96919 458.46647 1.61236 2.74960 2.55690 7 350.35704 425.96398 460.36331 1.61192 2.74609 2.56215 8 351.32482 425.56067 461.71517 1.61430 2.74460 2.56593 9 351.85936 427.75359 460.04685 1.61543 2.75169 2.56139 10 352.35989 425.74341 461.99844 1.61652 2.74525 2.56685 11 348.08592 429.68372 463.83590 1.60687 2.75792 2.57172 12 347.83853 437.18795 470.93927 1.60616 2.78217 2.59123 ** 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. ______________________________________________________________________________