OCSe, Guennec,Wlodarczak,Demaison... J.Mol.Spectrosc. 157,419(1993) ! ! Data set reproducing the results for OCSe from Table 6 of ! J.K.G.Watson, A.Roytburg, W.Ulrich, J.Mol.Spectrosc. 196, 102-119 (1999) ! 3 0 1 0 0 0 .000000 .000000 .000000 15.9949146221 2 1 0 0 1.153730 .000000 .000000 12. 3 2 1 0 1.709490 180.000000 .000000 73.9224766 NO OF PARAMETERS TO BE FITTED: 4 atom no., parameter no. 2 1 atom no., parameter no. 3 1 r(m)1 parameter -4 2 0 0.001 r(m)2 parameter -5 2 0 0.001 NO OF CONSTANTS TO BE FITTED: 27 constant,species,value 2 1 4095.82780 constant,species,value 2 2 4068.44316 constant,species,value 2 3 4055.24272 constant,species,value 2 4 4042.41682 constant,species,value 2 5 4017.65371 constant,species,value 2 6 3994.06611 constant,species,value 2 7 4059.23718 constant,species,value 2 8 4031.47843 constant,species,value 2 9 4018.09727 constant,species,value 210 4005.09632 constant,species,value 211 3979.99214 constant,species,value 212 3956.07864 constant,species,value 213 3913.05696 constant,species,value 214 3900.0198 constant,species,value 215 3887.34872 constant,species,value 216 3862.88461 constant,species,value 217 3839.58620 constant,species,value 218 3799.05008 constant,species,value 219 3772.29886 constant,species,value 220 3759.40347 constant,species,value 221 3746.87476 constant,species,value 222 3722.68279 constant,species,value 223 3699.63943 constant,species,value 224 3742.94571 constant,species,value 225 3717.20067 constant,species,value 226 3692.69951 constant,species,value 227 3669.36001 NO OF CHANGES FROM PARENT SP.: 1 2 = 16 12 76 atom no.,parameter no.,value 3 4 75.9192141 NO OF CHANGES FROM PARENT SP.: 1 3 = 16 12 77 atom no.,parameter no.,value 3 4 76.9199146 NO OF CHANGES FROM PARENT SP.: 1 4 = 16 12 78 atom no.,parameter no.,value 3 4 77.9173095 NO OF CHANGES FROM PARENT SP.: 1 5 = 16 12 80 atom no.,parameter no.,value 3 4 79.9165218 NO OF CHANGES FROM PARENT SP.: 1 6 = 16 12 82 atom no.,parameter no.,value 3 4 81.9167000 NO OF CHANGES FROM PARENT SP.: 1 7 = 16 13 74 atom no.,parameter no.,value 2 4 13.0033548378 NO OF CHANGES FROM PARENT SP.: 2 8 = 16 13 76 atom no.,parameter no.,value 2 4 13.0033548378 atom no.,parameter no.,value 3 4 75.9192141 NO OF CHANGES FROM PARENT SP.: 2 9 = 16 13 77 atom no.,parameter no.,value 2 4 13.0033548378 atom no.,parameter no.,value 3 4 76.9199146 NO OF CHANGES FROM PARENT SP.: 2 10 = 16 13 78 atom no.,parameter no.,value 2 4 13.0033548378 atom no.,parameter no.,value 3 4 77.9173095 NO OF CHANGES FROM PARENT SP.: 2 11 = 16 13 80 atom no.,parameter no.,value 2 4 13.0033548378 atom no.,parameter no.,value 3 4 79.9165218 NO OF CHANGES FROM PARENT SP.: 2 12 = 16 13 82 atom no.,parameter no.,value 2 4 13.0033548378 atom no.,parameter no.,value 3 4 81.9167000 NO OF CHANGES FROM PARENT SP.: 2 13 = 17 12 76 atom no.,parameter no.,value 1 4 16.99913150 atom no.,parameter no.,value 3 4 75.9192141 NO OF CHANGES FROM PARENT SP.: 2 13 = 17 12 77 atom no.,parameter no.,value 1 4 16.99913150 atom no.,parameter no.,value 3 4 76.9199146 NO OF CHANGES FROM PARENT SP.: 2 14 = 17 12 78 atom no.,parameter no.,value 1 4 16.99913150 atom no.,parameter no.,value 3 4 77.9173095 NO OF CHANGES FROM PARENT SP.: 2 15 = 17 12 80 atom no.,parameter no.,value 1 4 16.99913150 atom no.,parameter no.,value 3 4 79.9165218 NO OF CHANGES FROM PARENT SP.: 2 16 = 17 12 82 atom no.,parameter no.,value 1 4 16.99913150 atom no.,parameter no.,value 3 4 81.9167000 NO OF CHANGES FROM PARENT SP.: 1 17 = 18 12 74 atom no.,parameter no.,value 1 4 17.9991604 NO OF CHANGES FROM PARENT SP.: 2 18 = 18 12 76 atom no.,parameter no.,value 1 4 17.9991604 atom no.,parameter no.,value 3 4 75.9192141 NO OF CHANGES FROM PARENT SP.: 2 19 = 18 12 77 atom no.,parameter no.,value 1 4 17.9991604 atom no.,parameter no.,value 3 4 76.9199146 NO OF CHANGES FROM PARENT SP.: 2 20 = 18 12 78 atom no.,parameter no.,value 1 4 17.9991604 atom no.,parameter no.,value 3 4 77.9173095 NO OF CHANGES FROM PARENT SP.: 2 21 = 18 12 80 atom no.,parameter no.,value 1 4 17.9991604 atom no.,parameter no.,value 3 4 79.9165218 NO OF CHANGES FROM PARENT SP.: 2 22 = 18 12 82 atom no.,parameter no.,value 1 4 17.9991604 atom no.,parameter no.,value 3 4 81.9167000 NO OF CHANGES FROM PARENT SP.: 3 23 = 18 13 76 atom no.,parameter no.,value 1 4 17.9991604 atom no.,parameter no.,value 2 4 13.0033548378 atom no.,parameter no.,value 3 4 75.9192141 NO OF CHANGES FROM PARENT SP.: 3 24 = 18 13 78 atom no.,parameter no.,value 1 4 17.9991604 atom no.,parameter no.,value 2 4 13.0033548378 atom no.,parameter no.,value 3 4 77.9173095 NO OF CHANGES FROM PARENT SP.: 3 25 = 18 13 80 atom no.,parameter no.,value 1 4 17.9991604 atom no.,parameter no.,value 2 4 13.0033548378 atom no.,parameter no.,value 3 4 79.9165218 NO OF CHANGES FROM PARENT SP.: 3 26 = 18 13 82 atom no.,parameter no.,value 1 4 17.9991604 atom no.,parameter no.,value 2 4 13.0033548378 atom no.,parameter no.,value 3 4 81.9167000 ______________________________________________________________________________ FINAL RESULTS OF LEAST SQUARES FIT: R( 2, 1) = 1.153730 +- 0.000023 R( 3, 2) = 1.709491 +- 0.000023 c_b = 0.053027 +- 0.000290 d_b = -0.072953 +- 0.000960 Chi-squared = 0.0000000830 Deviation of fit = 0.000060 Ni Axis Iobs Icalc Io-c Bobs Bcalc Bo-c 1 b 123.38873 123.38874 -0.00001 4095.8278 4095.8276 0.0002 2 b 124.21926 124.21929 -0.00003 4068.4432 4068.4423 0.0009 3 b 124.62362 124.62364 -0.00002 4055.2427 4055.2419 0.0008 4 b 125.01903 125.01905 -0.00003 4042.4168 4042.4160 0.0008 5 b 125.78959 125.78961 -0.00002 4017.6537 4017.6529 0.0008 6 b 126.53246 126.53249 -0.00003 3994.0661 3994.0651 0.0010 7 b 124.50098 124.50092 0.00007 4059.2372 4059.2393 -0.0021 8 b 125.35823 125.35817 0.00006 4031.4784 4031.4804 -0.0019 9 b 125.77570 125.77564 0.00006 4018.0973 4018.0992 -0.0019 10 b 126.18398 126.18396 0.00003 4005.0963 4005.0972 -0.0009 11 b 126.97990 126.97987 0.00003 3979.9921 3979.9930 -0.0009 12 b 127.74746 127.74746 0.00000 3956.0786 3956.0788 -0.0001 13 b 129.15197 129.15198 -0.00001 3913.0570 3913.0566 0.0004 14 b 129.58370 129.58380 -0.00009 3900.0198 3900.0170 0.0028 15 b 130.00609 130.00614 -0.00005 3887.3487 3887.3471 0.0016 16 b 130.82943 130.82941 0.00002 3862.8846 3862.8852 -0.0006 17 b 131.62330 131.62338 -0.00008 3839.5862 3839.5839 0.0023 18 b 133.02773 133.02770 0.00003 3799.0501 3799.0510 -0.0010 19 b 133.97110 133.97106 0.00004 3772.2989 3772.3000 -0.0011 20 b 134.43064 134.43058 0.00006 3759.4035 3759.4051 -0.0017 21 b 134.88014 134.88011 0.00004 3746.8748 3746.8759 -0.0011 22 b 135.75667 135.75658 0.00009 3722.6828 3722.6852 -0.0024 23 b 136.60223 136.60214 0.00009 3699.6394 3699.6420 -0.0025 24 b 135.02173 135.02181 -0.00008 3742.9457 3742.9435 0.0022 25 b 135.95688 135.95701 -0.00013 3717.2007 3717.1972 0.0034 26 b 136.85896 136.85900 -0.00004 3692.6995 3692.6984 0.0011 27 b 137.72947 137.72946 0.00001 3669.3600 3669.3602 -0.0002 Correlation coefficients: 1 2 3 4 1: R( 2, 1) 1.000 2: R( 3, 2) -0.915 1.000 3: c_b -0.816 0.570 1.000 4: d_b 0.917 -0.777 -0.954 1.000 ______________________________________________________________________________ Final principal coordinates of parent: ATOM NO. A B C MASS 1 -2.212588 0.000000 0.000000 15.9949146 2 -1.058857 0.000000 0.000000 12.0000000 3 0.650633 0.000000 0.000000 73.9224766 ______________________________________________________________________________ Terms in I.fitted = I.rigid + eps Ni (I_a)rig (I_b)rig (I_c)rig eps_a eps_b^** eps_c 1 0.00000 123.05111 123.05111 0.00000 0.33763 0.00000 2 0.00000 123.88014 123.88014 0.00000 0.33915 0.00000 3 0.00000 124.28375 124.28375 0.00000 0.33989 0.00000 4 0.00000 124.67844 124.67844 0.00000 0.34061 0.00000 5 0.00000 125.44759 125.44759 0.00000 0.34202 0.00000 6 0.00000 126.18912 126.18912 0.00000 0.34337 0.00000 7 0.00000 124.16509 124.16509 0.00000 0.33583 0.00000 8 0.00000 125.02079 125.02079 0.00000 0.33739 0.00000 9 0.00000 125.43750 125.43750 0.00000 0.33814 0.00000 10 0.00000 125.84507 125.84507 0.00000 0.33888 0.00000 11 0.00000 126.63955 126.63955 0.00000 0.34032 0.00000 12 0.00000 127.40575 127.40575 0.00000 0.34171 0.00000 13 0.00000 128.80445 128.80445 0.00000 0.34753 0.00000 14 0.00000 129.23549 129.23549 0.00000 0.34831 0.00000 15 0.00000 129.65708 129.65708 0.00000 0.34906 0.00000 16 0.00000 130.47887 130.47887 0.00000 0.35054 0.00000 17 0.00000 131.27142 131.27142 0.00000 0.35196 0.00000 18 0.00000 132.67376 132.67376 0.00000 0.35394 0.00000 19 0.00000 133.61544 133.61544 0.00000 0.35562 0.00000 20 0.00000 134.07415 134.07415 0.00000 0.35643 0.00000 21 0.00000 134.52288 134.52288 0.00000 0.35722 0.00000 22 0.00000 135.39781 135.39781 0.00000 0.35877 0.00000 23 0.00000 136.24188 136.24188 0.00000 0.36026 0.00000 24 0.00000 134.66839 134.66839 0.00000 0.35343 0.00000 25 0.00000 135.60194 135.60194 0.00000 0.35507 0.00000 26 0.00000 136.50236 136.50236 0.00000 0.35664 0.00000 27 0.00000 137.37130 137.37130 0.00000 0.35816 0.00000 ** 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. ______________________________________________________________________________