HNCO - constants from K.Yamada, J.Mol.Spectrosc. 79,323(1980) ! ! Data set reproducing the HNCO fit in Table 9 of ! J.K.G.Watson, A.Roytburg, W.Ulrich, J.Mol.Spectrosc. 196, 102-119 (1999) ! 4 0 1 0 0 0 .000000 .000000 .000000 1.00782503 2 1 0 0 1.000000 .000000 .000000 14.00307401 3 2 1 0 1.220000 123.000000 .000000 12.0000000 4 3 2 1 1.1600 -170.00 .000 15.9949146221 NO OF PARAMETERS TO BE FITTED: 11 atom no., parameter no. 2 1 atom no., parameter no. 3 1 atom no., parameter no. 4 1 atom no., parameter no. 3 2 atom no., parameter no. 4 2 r(m)1 parameter -4 1 0 0.001 r(m)1 parameter -4 2 0 0.001 r(m)1 parameter -4 3 0 0.001 r(m)2 parameter -5 1 0 0.001 r(m)2 parameter -5 2 0 0.001 r(m)2 parameter -5 3 0 0.001 NO OF CONSTANTS TO BE FITTED: 15 constant,species,value 1 1 918504.4 constant,species,value 2 1 11071.00825 constant,species,value 3 1 10910.57553 constant,species,value 1 2 908968.2 constant,species,value 2 2 10737.8304 constant,species,value 3 2 10585.4653 constant,species,value 1 3 916293.8 constant,species,value 2 3 11071.4798 constant,species,value 3 3 10910.7307 constant,species,value 1 4 918416.51 constant,species,value 2 4 10470.89559 constant,species,value 3 4 10327.24228 constant,species,value 1 5 512472.3 constant,species,value 2 5 10313.71310 constant,species,value 3 5 10079.67613 NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 2 4 15.0001077 NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 3 4 13.0033548 NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 4 4 17.9991604 NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 1 4 2.0141022 ______________________________________________________________________________ FINAL RESULTS OF LEAST SQUARES FIT: R( 2, 1) = 1.012953 +- 0.001701 R( 3, 2) = 1.213007 +- 0.000301 R( 4, 3) = 1.163729 +- 0.000217 A( 3, 2, 1) = 123.424805 +- 0.232483 A( 4, 3, 2) = -172.551192 +- 0.319622 c_a = -0.091369 +- 0.006794 c_b = 0.060378 +- 0.004258 c_c = 0.060730 +- 0.004544 d_a = 0.005411 +- 0.002393 d_b = -0.117751 +- 0.009387 d_c = -0.090194 +- 0.011819 Chi-squared = 0.0000001092 Deviation of fit = 0.000165 Ni Axis Iobs Icalc Io-c Bobs Bcalc Bo-c 1 a 0.55022 0.55019 0.00003 918504.4000 918560.5078 -56.1078 1 b 45.64887 45.64905 -0.00018 11071.0083 11070.9649 0.0433 1 c 46.32011 46.31993 0.00017 10910.5755 10910.6165 -0.0409 2 a 0.55599 0.55597 0.00002 908968.2000 908996.1595 -27.9595 2 b 47.06528 47.06531 -0.00003 10737.8304 10737.8239 0.0065 2 c 47.74273 47.74270 0.00003 10585.4653 10585.4718 -0.0065 3 a 0.55155 0.55154 0.00001 916293.8000 916302.2433 -8.4433 3 b 45.64693 45.64681 0.00011 11071.4798 11071.5076 -0.0278 3 c 46.31945 46.31956 -0.00011 10910.7307 10910.7046 0.0261 4 a 0.55027 0.55032 -0.00005 918416.5100 918329.0199 87.4901 4 b 48.26512 48.26503 0.00009 10470.8956 10470.9149 -0.0193 4 c 48.93649 48.93658 -0.00009 10327.2423 10327.2235 0.0187 5 a 0.98616 0.98616 0.00000 512472.3000 512470.9431 1.3569 5 b 49.00069 49.00068 0.00000 10313.7131 10313.7134 -0.0003 5 c 50.13842 50.13842 0.00000 10079.6761 10079.6758 0.0003 Correlation coefficients: 1 2 3 4 5 6 7 8 1: R( 2, 1) 1.000 2: R( 3, 2) 0.616 1.000 3: R( 4, 3) 0.378 0.608 1.000 4: A( 3, 2, 1) -0.958 -0.764 -0.551 1.000 5: A( 4, 3, 2) 0.914 0.753 0.476 -0.976 1.000 6: c_a -0.714 -0.305 -0.342 0.592 -0.416 1.000 7: c_b 0.249 -0.271 -0.648 -0.106 0.239 0.169 1.000 8: c_c 0.544 -0.147 -0.497 -0.348 0.400 -0.257 0.901 1.000 9: d_a -0.368 -0.523 -0.211 0.524 -0.687 -0.372 -0.378 -0.207 10: d_b -0.120 0.230 0.667 0.005 -0.164 -0.333 -0.966 -0.793 11: d_c -0.755 -0.141 0.264 0.585 -0.611 0.439 -0.769 -0.948 9 10 11 9: d_a 1.000 10: d_b 0.431 1.000 11: d_c 0.279 0.668 1.000 ______________________________________________________________________________ Final principal coordinates of parent: ATOM NO. A B C MASS 1 -1.859163 -0.656900 0.000000 1.0078250 2 -1.200943 0.113048 0.000000 14.0030740 3 0.002758 -0.036923 0.000000 12.0000000 4 1.166465 -0.029878 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 0.61080 45.47675 46.08756 -0.06062 0.17229 0.23238 2 0.61686 46.88855 47.50541 -0.06089 0.17676 0.23729 3 0.61213 45.47677 46.08890 -0.06059 0.17004 0.23066 4 0.61081 48.08408 48.69489 -0.06049 0.18095 0.24169 5 1.06877 48.84174 49.91051 -0.08261 0.15894 0.22791 ** 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. ______________________________________________________________________________