O3, Ozone ! ! Data set aiming to reproduce the results of the fit in Table 8 of ! J.K.G.Watson, A.Roytburg, W.Ulrich, J.Mol.Spectrosc. 196, 102-119 (1999) ! ! - Rotational constants fited here are for 17 and not 18 isotopomers, which ! might be the reason why the numerical correspondence is not exact ! 3 0 1 0 0 0 0.000000 .000000 .000000 15.9949146221 2 1 0 0 1.271630 .000000 .000000 15.9949146221 3 2 1 0 1.271630 116.822000 .000000 15.9949146221 NO OF PARAMETERS TO BE FITTED: 9 atom no., parameter no. 2 1 1 also at atom 3 atom no., parameter no. 3 2 0 r(m)1 parameter -4 1 0 0.0 -0.0043 r(m)1 parameter -4 2 0 0.0 0.1377 r(m)1 parameter -4 3 0 0.0 0.1510 r(m)1 parameter -4 4 0 0.0 -0.027 r(m)2 parameter -5 1 0 0.0 0.0072 r(m)2 parameter -5 2 0 0.0 -0.1712 r(m)2 parameter -5 3 0 0.0 -0.1788 NO OF CONSTANTS TO FIT TO: 51 constant,species,value 1 1 106536.23526 constant,species,value 2 1 13349.254684 constant,species,value 3 1 11834.361435 constant,species,value 1 2 102351.089 constant,species,value 2 2 13351.0893 constant,species,value 3 2 11781.719 constant,species,value 1 3 105490.958 constant,species,value 2 3 12951.2736 constant,species,value 3 3 11508.0289 constant,species,value 1 4 103511.756 constant,species,value 2 4 12210.3062 constant,species,value 3 4 10897.3991 constant,species,value 1 5 97601.7274 constant,species,value 2 5 12954.2674 constant,species,value 3 5 11408.7313 constant,species,value 1 6 100388.707 constant,species,value 2 6 12592.5283 constant,species,value 3 6 11162.8832 constant,species,value 1 7 95622.159 constant,species,value 2 7 12213.1946 constant,species,value 3 7 10804.8759 constant,species,value 1 8 98393.979 constant,species,value 2 8 11867.1723 constant,species,value 3 8 10566.2473 constant,species,value 1 9 104437.204 constant,species,value 2 9 12562.1784 constant,species,value 3 9 11187.6347 constant,species,value 110 99326.435 constant,species,value 210 12211.8348 constant,species,value 310 10849.9886 constant,species,value 111 96547.3668 constant,species,value 211 12565.4787 constant,species,value 311 11092.1306 constant,species,value 112 100251.7549 constant,species,value 212 12563.89603 constant,species,value 312 11138.66285 constant,species,value 113 104573.15785 constant,species,value 213 12591.53290 constant,species,value 313 11212.50594 constant,species,value 114 98646.40911 constant,species,value 214 13352.73300 constant,species,value 314 11731.76807 constant,species,value 115 94689.33394 constant,species,value 215 11868.63952 constant,species,value 315 10522.74526 constant,species,value 116 102579.22989 constant,species,value 216 11865.48869 constant,species,value 316 10611.88255 constant,species,value 117 96684.92942 constant,species,value 217 12593.34881 constant,species,value 317 11115.69277 NO OF CHANGES FROM PARENT SP.: 1 2 = 16 17 16 atom no.,parameter no.,value 2 4 16.99913150 NO OF CHANGES FROM PARENT SP.: 1 3 = 17 16 16 atom no.,parameter no.,value 1 4 16.99913150 NO OF CHANGES FROM PARENT SP.: 2 4 = 17 16 18 atom no.,parameter no.,value 1 4 16.99913150 atom no.,parameter no.,value 3 4 17.9991604 NO OF CHANGES FROM PARENT SP.: 2 5 = 17 18 16 atom no.,parameter no.,value 1 4 16.99913150 atom no.,parameter no.,value 2 4 17.9991604 NO OF CHANGES FROM PARENT SP.: 2 6 = 16 17 18 atom no.,parameter no.,value 2 4 16.99913150 atom no.,parameter no.,value 3 4 17.9991604 NO OF CHANGES FROM PARENT SP.: 3 7 = 17 18 18 atom no.,parameter no.,value 1 4 16.99913150 atom no.,parameter no.,value 2 4 17.9991604 atom no.,parameter no.,value 3 4 17.9991604 NO OF CHANGES FROM PARENT SP.: 3 8 = 18 17 18 atom no.,parameter no.,value 1 4 17.9991604 atom no.,parameter no.,value 2 4 16.99913150 atom no.,parameter no.,value 3 4 17.9991604 NO OF CHANGES FROM PARENT SP.: 2 9 = 17 16 17 atom no.,parameter no.,value 1 4 16.99913150 atom no.,parameter no.,value 3 4 16.99913150 NO OF CHANGES FROM PARENT SP.: 3 10 = 17 17 18 atom no.,parameter no.,value 1 4 16.99913150 atom no.,parameter no.,value 2 4 16.99913150 atom no.,parameter no.,value 3 4 17.9991604 NO OF CHANGES FROM PARENT SP.: 3 11 = 17 18 17 atom no.,parameter no.,value 1 4 16.99913150 atom no.,parameter no.,value 2 4 17.9991604 atom no.,parameter no.,value 3 4 16.99913150 NO OF CHANGES FROM PARENT SP.: 3 12 = 17 17 17 atom no.,parameter no.,value 1 4 16.99913150 atom no.,parameter no.,value 2 4 16.99913150 atom no.,parameter no.,value 3 4 16.99913150 NO OF CHANGES FROM PARENT SP.: 1 13 = 16 16 18 atom no.,parameter no.,value 3 4 17.9991604 NO OF CHANGES FROM PARENT SP.: 1 14 = 16 18 16 atom no.,parameter no.,value 2 4 17.9991604 NO OF CHANGES FROM PARENT SP.: 3 15 = 18 18 18 atom no.,parameter no.,value 1 4 17.9991604 atom no.,parameter no.,value 2 4 17.9991604 atom no.,parameter no.,value 3 4 17.9991604 NO OF CHANGES FROM PARENT SP.: 2 16 = 18 16 18 atom no.,parameter no.,value 1 4 17.9991604 atom no.,parameter no.,value 3 4 17.9991604 NO OF CHANGES FROM PARENT SP.: 2 17 = 18 18 16 atom no.,parameter no.,value 1 4 17.9991604 atom no.,parameter no.,value 2 4 17.9991604 ______________________________________________________________________________ FINAL RESULTS OF LEAST SQUARES FIT: R( 2, 1) = 1.271614 +- 0.000043 and at N= 3 A( 3, 2, 1) = 116.821318 +- 0.007574 c_a = -0.004250 +- 0.001607 c_b = 0.137845 +- 0.000613 c_c = 0.151123 +- 0.001052 c_ab = -0.032701 +- 0.032626 d_a = 0.007114 +- 0.000883 d_b = -0.171154 +- 0.000938 d_c = -0.178737 +- 0.002284 Chi-squared = 0.0000004802 Deviation of fit = 0.000107 Ni Axis Iobs Icalc Io-c Bobs Bcalc Bo-c 1 a 4.74373 4.74365 0.00008 106536.2353 106538.0273 -1.7921 1 b 37.85822 37.85823 -0.00001 13349.2547 13349.2502 0.0045 1 c 42.70438 42.70443 -0.00006 11834.3614 11834.3459 0.0155 2 a 4.93770 4.93765 0.00005 102351.0890 102352.1135 -1.0245 2 b 37.85302 37.85298 0.00004 13351.0893 13351.1019 -0.0126 2 c 42.89518 42.89517 0.00001 11781.7190 11781.7228 -0.0038 3 a 4.79073 4.79069 0.00004 105490.9580 105491.8756 -0.9176 3 b 39.02157 39.02158 -0.00001 12951.2736 12951.2697 0.0039 3 c 43.91534 43.91542 -0.00008 11508.0289 11508.0081 0.0208 4 a 4.88233 4.88234 0.00000 103511.7560 103511.7203 0.0357 4 b 41.38954 41.38943 0.00011 12210.3062 12210.3391 -0.0329 4 c 46.37611 46.37606 0.00006 10897.3991 10897.4124 -0.0133 5 a 5.17797 5.17798 -0.00001 97601.7274 97601.5751 0.1523 5 b 39.01255 39.01250 0.00005 12954.2674 12954.2856 -0.0182 5 c 44.29756 44.29754 0.00003 11408.7313 11408.7379 -0.0066 6 a 5.03422 5.03428 -0.00006 100388.7070 100387.5018 1.2052 6 b 40.13324 40.13339 -0.00014 12592.5283 12592.4831 0.0452 6 c 45.27316 45.27343 -0.00027 11162.8832 11162.8178 0.0654 7 a 5.28517 5.28520 -0.00003 95622.1590 95621.5586 0.6004 7 b 41.37976 41.37982 -0.00006 12213.1946 12213.1768 0.0178 7 c 46.77324 46.77325 -0.00001 10804.8759 10804.8736 0.0023 8 a 5.13628 5.13630 -0.00002 98393.9790 98393.6684 0.3106 8 b 42.58630 42.58642 -0.00012 11867.1723 11867.1395 0.0328 8 c 47.82956 47.82957 0.00000 10566.2473 10566.2470 0.0003 9 a 4.83907 4.83904 0.00004 104437.2040 104437.9703 -0.7663 9 b 40.23020 40.23023 -0.00003 12562.1784 12562.1691 0.0093 9 c 45.17300 45.17299 0.00001 11187.6347 11187.6378 -0.0031 10 a 5.08806 5.08808 -0.00001 99326.4350 99326.1647 0.2703 10 b 41.38436 41.38444 -0.00007 12211.8348 12211.8127 0.0221 10 c 46.57876 46.57881 -0.00005 10849.9886 10849.9763 0.0123 11 a 5.23452 5.23452 0.00000 96547.3668 96547.3564 0.0104 11 b 40.21964 40.21968 -0.00004 12565.4787 12565.4648 0.0139 11 c 45.56194 45.56185 0.00010 11092.1306 11092.1540 -0.0234 12 a 5.04110 5.04108 0.00002 100251.7549 100252.1788 -0.4239 12 b 40.22470 40.22477 -0.00006 12563.8960 12563.8768 0.0192 12 c 45.37160 45.37156 0.00004 11138.6629 11138.6728 -0.0100 13 a 4.83278 4.83281 -0.00003 104573.1579 104572.5211 0.6367 13 b 40.13642 40.13642 -0.00001 12591.5329 12591.5307 0.0022 13 c 45.07280 45.07298 -0.00018 11212.5059 11212.4607 0.0452 14 a 5.12314 5.12310 0.00004 98646.4091 98647.1978 -0.7887 14 b 37.84836 37.84810 0.00025 13352.7330 13352.8220 -0.0890 14 c 43.07782 43.07764 0.00018 11731.7681 11731.8164 -0.0483 15 a 5.33723 5.33725 -0.00002 94689.3339 94688.9447 0.3892 15 b 42.58104 42.58114 -0.00010 11868.6395 11868.6113 0.0283 15 c 48.02730 48.02718 0.00012 10522.7453 10522.7706 -0.0253 16 a 4.92672 4.92671 0.00000 102579.2299 102579.3323 -0.1024 16 b 42.59235 42.59210 0.00025 11865.4887 11865.5582 -0.0695 16 c 47.62388 47.62364 0.00023 10611.8826 10611.9347 -0.0522 17 a 5.22707 5.22715 -0.00008 96684.9294 96683.4278 1.5016 17 b 40.13063 40.13066 -0.00003 12593.3488 12593.3392 0.0096 17 c 45.46536 45.46550 -0.00013 11115.6928 11115.6601 0.0327 Correlation coefficients: 1 2 3 4 5 6 7 8 1: R( 2, 1) 1.000 2: A( 3, 2, 1) -0.907 1.000 3: c_a -0.684 0.720 1.000 4: c_b 0.145 -0.449 -0.277 1.000 5: c_c 0.561 -0.801 -0.548 0.603 1.000 6: c_ab -0.031 0.035 0.056 0.010 -0.028 1.000 7: d_a 0.415 -0.437 -0.938 0.168 0.333 -0.051 1.000 8: d_b -0.101 0.312 0.192 -0.951 -0.419 -0.027 -0.116 1.000 9: d_c -0.702 0.870 0.612 -0.519 -0.980 0.031 -0.371 0.361 9 9: d_c 1.000 ______________________________________________________________________________ Final principal coordinates of parent: ATOM NO. A B C MASS 1 -1.086175 0.206954 0.000000 15.9949146 2 0.006174 -0.444028 0.000000 15.9949146 3 1.080000 0.237074 0.000000 15.9949146 ______________________________________________________________________________ Terms in I.fitted = I.rigid + eps Ni (I_a)rig (I_b)rig (I_c)rig eps_a eps_b^** eps_c 1 4.73127 37.53384 42.26511 0.01238 0.32439 0.43932 2 4.92525 37.53384 42.45908 0.01241 0.31914 0.43609 3 4.77812 38.68959 43.46771 0.01258 0.33199 0.44771 4 4.86942 41.04209 45.91151 0.01291 0.34734 0.46454 5 5.16534 38.69084 43.85618 0.01264 0.32166 0.44136 6 5.02143 39.79969 44.82112 0.01285 0.33370 0.45231 7 5.27222 41.04322 46.31544 0.01298 0.33659 0.45781 8 5.12320 42.23702 47.36022 0.01310 0.34940 0.46934 9 4.82631 39.89035 44.71666 0.01272 0.33989 0.45633 10 5.07513 41.04267 46.11779 0.01295 0.34177 0.46102 11 5.22173 39.89035 45.11208 0.01279 0.32934 0.44977 12 5.02832 39.89035 44.91866 0.01276 0.33442 0.45290 13 4.82000 39.79727 44.61727 0.01281 0.33915 0.45571 14 5.11066 37.53384 42.64450 0.01243 0.31427 0.43314 15 5.32413 42.23702 47.56115 0.01313 0.34412 0.46603 16 4.91366 42.23702 47.15068 0.01306 0.35507 0.47297 17 5.21426 39.80203 45.01629 0.01289 0.32863 0.44921 ** 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. ______________________________________________________________________________