H2O ! ! Data set aiming to reproduce the results of the 'with c_ab' fit in Table 5 of ! J.K.G.Watson, A.Roytburg, W.Ulrich, J.Mol.Spectrosc. 196, 102-119 (1999) ! ! - Rotational constants fited here are for 11 and not 12 isotopomers, which ! might be the reason why the numerical correspondence is not exact ! 3 1 0 0 0 0.000000 .000000 .000000 1.0078250321 2 1 0 0 0.96 .000000 .000000 15.9949146221 3 2 1 0 0.96 104.5 .000000 1.0078250321 TOTAL NUMBER OF PARAMETERS: 10 atom no., parameter no. 2 1 1 0.95821 also at atom 3 atom no., parameter no. 3 2 0 104.341 r(m)1 parameter c_a -4 1 0 0.001 r(m)1 parameter c_b -4 2 0 0.001 r(m)1 parameter c_c -4 3 0 0.001 r(m)1 parameter c_ab -4 4 0 0.001 r(m)2 parameter d_a -5 1 0 0.001 r(m)2 parameter d_b -5 2 0 0.001 r(m)2 parameter d_c -5 3 0 0.001 Laurie correction delta_H -6 2 1 -0.001 3 NO OF CONSTANTS TO FIT TO: 33 constant,species,value 1 1 835839.10 constant,species,value 2 1 435347.353 constant,species,value 3 1 278139.826 constant,species,value 1 2 830283.720 H 17O H constant,species,value 2 2 435350.739 constant,species,value 3 2 277511.307 constant,species,value 1 3 825367.428 H 18O H constant,species,value 2 3 435353.585 constant,species,value 3 3 276950.565 constant,species,value 1 4 701931.502 HDO constant,species,value 2 4 272912.599 constant,species,value 3 4 192055.245 constant,species,value 1 5 677849.040 HTO constant,species,value 2 5 198197.489 constant,species,value 3 5 150462.412 constant,species,value 1 6 410174.145 DTO constant,species,value 2 6 172101.952 constant,species,value 3 6 119127.850 constant,species,value 1 7 338810.923 T2O constant,species,value 2 7 145665.417 constant,species,value 3 7 100259.415 constant,species,value 1 8 462278.854 D2O constant,species,value 2 8 218038.233 constant,species,value 3 8 145258.022 constant,species,value 1 9 456766.850 D2 17O constant,species,value 2 9 218041.011 constant,species,value 3 9 144701.487 constant,species,value 110 451891.921 D2 18O constant,species,value 210 218045.181 constant,species,value 310 144201.681 constant,species,value 111 692872.91 HD 18O constant,species,value 211 271598.61 constant,species,value 311 190714.17 NO OF CHANGES FROM PARENT SP.: 1 2 = 1 17 1 atom no.,parameter no.,value 2 4 16.99913150 NO OF CHANGES FROM PARENT SP.: 1 3 = 1 18 1 atom no.,parameter no.,value 2 4 17.9991604 NO OF CHANGES FROM PARENT SP.: 1 4 = 1 16 2 atom no.,parameter no.,value 3 4 2.0141017780 NO OF CHANGES FROM PARENT SP.: 1 5 = 1 16 3 atom no.,parameter no.,value 3 4 3.0160492675 NO OF CHANGES FROM PARENT SP.: 2 6 = 2 16 3 atom no.,parameter no.,value 1 4 2.0141017780 atom no.,parameter no.,value 3 4 3.0160492675 NO OF CHANGES FROM PARENT SP.: 2 7 = 3 16 3 atom no.,parameter no.,value 1 4 3.0160492675 atom no.,parameter no.,value 3 4 3.0160492675 NO OF CHANGES FROM PARENT SP.: 2 8 = 2 16 2 atom no.,parameter no.,value 1 4 2.0141017780 atom no.,parameter no.,value 3 4 2.0141017780 NO OF CHANGES FROM PARENT SP.: 3 9 = 2 17 2 atom no.,parameter no.,value 1 4 2.0141017780 atom no.,parameter no.,value 2 4 16.99913150 atom no.,parameter no.,value 3 4 2.0141017780 NO OF CHANGES FROM PARENT SP.: 3 10 = 2 18 2 atom no.,parameter no.,value 1 4 2.0141017780 atom no.,parameter no.,value 2 4 17.9991604 atom no.,parameter no.,value 3 4 2.0141017780 NO OF CHANGES FROM PARENT SP.: 2 11 = 1 18 2 atom no.,parameter no.,value 2 4 17.9991604 atom no.,parameter no.,value 3 4 2.0141017780 ______________________________________________________________________________ FINAL RESULTS OF LEAST SQUARES FIT: R( 2, 1) = 0.958179 +- 0.000092 and at N= 3 A( 3, 2, 1) = 104.354254 +- 0.052930 c_a = 0.014801 +- 0.011664 c_b = 0.081909 +- 0.009267 c_c = 0.042823 +- 0.007682 c_ab = 0.012237 +- 0.009573 d_a = -0.011652 +- 0.004746 d_b = -0.057099 +- 0.004910 d_c = 0.027110 +- 0.010156 Laurie d_H( 2, 1) = -0.010256 +- 0.005065 and at N= 3 Chi-squared = 0.0000009462 Deviation of fit = 0.000203 Ni Axis Iobs Icalc Io-c Bobs Bcalc Bo-c 1 a 0.60464 0.60468 -0.00004 835839.1000 835781.3478 57.7522 1 b 1.16086 1.16089 -0.00002 435347.3530 435338.7812 8.5718 1 c 1.81700 1.81682 0.00018 278139.8260 278166.9548 -27.1288 2 a 0.60868 0.60874 -0.00006 830283.7200 830201.7174 82.0026 2 b 1.16085 1.16084 0.00002 435350.7390 435358.1219 -7.3829 2 c 1.82111 1.82101 0.00010 277511.3070 277526.3336 -15.0266 3 a 0.61231 0.61238 -0.00008 825367.4280 825264.5057 102.9223 3 b 1.16085 1.16079 0.00006 435353.5850 435375.3696 -21.7846 3 c 1.82480 1.82477 0.00003 276950.5650 276954.8072 -4.2422 4 a 0.71998 0.71985 0.00013 701931.5020 702059.6264 -128.1244 4 b 1.85180 1.85198 -0.00019 272912.5990 272885.1701 27.4289 4 c 2.63143 2.63101 0.00042 192055.2450 192085.8726 -30.6276 5 a 0.74556 0.74559 -0.00003 677849.0400 677819.8548 29.1852 5 b 2.54988 2.54960 0.00027 198197.4890 198218.8352 -21.3462 5 c 3.35884 3.35903 -0.00019 150462.4120 150453.8995 8.5125 6 a 1.23211 1.23207 0.00004 410174.1450 410187.9529 -13.8079 6 b 2.93651 2.93656 -0.00005 172101.9520 172099.0777 2.8743 6 c 4.24232 4.24219 0.00014 119127.8500 119131.6965 -3.8465 7 a 1.49163 1.49165 -0.00003 338810.9230 338804.3744 6.5486 7 b 3.46945 3.46956 -0.00011 145665.4170 145660.6282 4.7888 7 c 5.04071 5.04038 0.00033 100259.4150 100266.0390 -6.6240 8 a 1.09323 1.09318 0.00005 462278.8540 462299.8371 -20.9831 8 b 2.31785 2.31787 -0.00002 218038.2330 218036.1597 2.0733 8 c 3.47918 3.47930 -0.00012 145258.0220 145252.9616 5.0604 9 a 1.10643 1.10643 0.00000 456766.8500 456766.3148 0.5352 9 b 2.31782 2.31774 0.00008 218041.0110 218048.3423 -7.3313 9 c 3.49256 3.49286 -0.00030 144701.4870 144689.1358 12.3512 10 a 1.11836 1.11842 -0.00005 451891.9210 451870.0513 21.8697 10 b 2.31777 2.31762 0.00015 218045.1810 218059.2704 -14.0894 10 c 3.50467 3.50513 -0.00046 144201.6810 144182.5567 19.1243 11 a 0.72940 0.72933 0.00006 692872.9100 692933.6818 -60.7718 11 b 1.86076 1.86095 -0.00019 271598.6100 271570.3688 28.2412 11 c 2.64993 2.65000 -0.00007 190714.1700 190709.0123 5.1577 Correlation coefficients: 1 2 3 4 5 6 7 8 1: R( 2, 1) 1.000 2: A( 3, 2, 1) -0.139 1.000 3: c_a 0.454 0.660 1.000 4: c_b 0.174 0.734 0.844 1.000 5: c_c 0.050 0.893 0.809 0.885 1.000 6: c_ab 0.134 0.921 0.867 0.902 0.959 1.000 7: d_a -0.683 0.182 -0.590 -0.217 -0.059 -0.111 1.000 8: d_b 0.109 0.727 0.482 0.253 0.575 0.637 0.068 1.000 9: d_c 0.267 0.841 0.869 0.873 0.832 0.950 -0.190 0.602 10: Laurie d_H( 2, 1) -0.183 -0.901 -0.882 -0.918 -0.957 -0.996 0.141 -0.616 9 10 9: d_c 1.000 10: Laurie d_H( 2, 1) -0.958 1.000 ______________________________________________________________________________ Final principal coordinates of parent: ATOM NO. A B C MASS 1 -0.507990 -0.766225 0.000000 1.0078250 2 -0.024498 0.061025 0.000000 15.9949146 3 0.896792 -0.202284 0.000000 1.0078250 ______________________________________________________________________________ Terms in I.fitted = I.rigid + eps Ni (I_a)rig (I_b)rig (I_c)rig eps_a eps_b^** eps_c 1 0.61802 1.15469 1.77270 -0.01334 0.00620 0.04412 2 0.62213 1.15469 1.77682 -0.01339 0.00615 0.04420 3 0.62581 1.15469 1.78050 -0.01343 0.00610 0.04427 4 0.73135 1.84681 2.57816 -0.01150 0.00518 0.05285 5 0.75506 2.54464 3.29970 -0.00946 0.00496 0.05933 6 1.24955 2.92583 4.17538 -0.01748 0.01073 0.06681 7 1.51225 3.45555 4.96780 -0.02060 0.01401 0.07258 8 1.11094 2.30760 3.41854 -0.01776 0.01027 0.06076 9 1.12430 2.30760 3.43190 -0.01788 0.01014 0.06096 10 1.13640 2.30760 3.44400 -0.01798 0.01002 0.06113 11 0.74082 1.85606 2.59688 -0.01148 0.00489 0.05313 ** 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. ______________________________________________________________________________