____________________________________________________________________________ | | | STRFIT - General structure fitting program using CART definitions | |____________________________________________________________________________| version 30.I.2003 Zbigniew KISIEL ______________________________________________________________________________ H2O...HCl, C.s: all measured isotopomers ______________________________________________________________________________ NUMBER OF ATOMS = 6 NO NA NB NC NO.NA NO.NA.NB NO.NA.NB.NC MASS 1 0 0 0 0.000000 0.000000 0.000000 34.9688530 2 1 0 0 1.274600 0.000000 0.000000 1.0078250 3 2 1 0 1.925700 180.000001 0.000000 15.9949150 4 3 2 1 1.000000 145.000000 180.000000 0.0000010 5 3 4 2 0.957850 52.271000 90.000000 1.0078250 6 3 4 2 0.957850 52.271000 270.000000 1.0078250 ! ! Only four adjustable parameters resulting in an r_m^(L) geometry: ! (both d.H parameters start from zero initial values) ! TOTAL NUMBER OF PARAMETERS: 4 Parameters to be fitted: ------------------------ R( 3, 2) = 1.925700 A( 4, 3, 2) = 145.000000 Laurie d_H( 2, 1) = 0.000000 Laurie d_H( 5, 3) = 0.000000 , and at 1 more atom(s): 6 ! ! All available constants from Z.Kisiel, B.A.Pietrewicz, P.W.Fowler, ! A.C.Legon, E.Steiner, ! J.Phys.Chem A 104, 6970-6978 (2000) ! ! (B+C) is used for isotopomers for which separate values for B and C could ! not be determined ! ! isotopomer 1 is the parent: H2 16O...H 35Cl ! NO OF CONSTANTS TO FIT TO: 26 B = 3931.29690 C = 3891.58970 Isotopic species 2: B = 3737.36810 C = 3685.14720 Isotopic species 3: B = 3566.67570 C = 3505.30140 Isotopic species 4: B = 3859.29960 C = 3821.02510 Isotopic species 5: B+C = 7282.99960 Isotopic species 6: B = 3497.08840 C = 3438.06050 Isotopic species 7: B = 3686.50330 C = 3651.62080 Isotopic species 8: B = 3614.38220 C = 3580.84470 Isotopic species 9: B = 3936.49450 C = 3897.05800 Isotopic species 10: B = 3743.34010 C = 3691.30010 Isotopic species 11: B = 3573.13120 C = 3511.99030 Isotopic species 12: B = 3863.96450 C = 3825.95720 Isotopic species 13: B+C = 7294.27640 Isotopic species 14: B = 3503.21420 C = 3444.41960 ! ! 2 = HD 16O...H 35Cl ! ISOTOPIC SPECIES 2, changes from parent species: atom no.,parameter no.,value 5 4 2.0141020 ! ! 3 = D2 16O...H 35Cl ! ISOTOPIC SPECIES 3, changes from parent species: atom no.,parameter no.,value 5 4 2.0141020 atom no.,parameter no.,value 6 4 2.0141020 ! ! 4 = H2 16O...H 37Cl ! ISOTOPIC SPECIES 4, changes from parent species: atom no.,parameter no.,value 1 4 36.9659026 ! ! 5 = HD 16O...H 37Cl ! ISOTOPIC SPECIES 5, changes from parent species: atom no.,parameter no.,value 1 4 36.9659026 atom no.,parameter no.,value 5 4 2.0141020 ! ! 6 = D2 16O...H 37Cl ! ISOTOPIC SPECIES 6, changes from parent species: atom no.,parameter no.,value 1 4 36.9659026 atom no.,parameter no.,value 5 4 2.0141020 atom no.,parameter no.,value 6 4 2.0141020 ! ! 7 = H2 18O...H 35Cl ! ISOTOPIC SPECIES 7, changes from parent species: atom no.,parameter no.,value 3 4 17.9991594 ! ! 8 = H2 18O...H 37Cl ! ISOTOPIC SPECIES 8, changes from parent species: atom no.,parameter no.,value 3 4 17.9991594 atom no.,parameter no.,value 1 4 36.9659026 ! ! 9 = H2 16O...D 35Cl ! ISOTOPIC SPECIES 9, changes from parent species: atom no.,parameter no.,value 2 4 2.0141020 ! ! 10 = HD 16O...D 35Cl ! ISOTOPIC SPECIES 10, changes from parent species: atom no.,parameter no.,value 2 4 2.0141020 atom no.,parameter no.,value 5 4 2.0141020 ! ! 11 = D2 16O...D 35Cl ! ISOTOPIC SPECIES 11, changes from parent species: atom no.,parameter no.,value 2 4 2.0141020 atom no.,parameter no.,value 5 4 2.0141020 atom no.,parameter no.,value 6 4 2.0141020 ! ! 12 = H2 16O...D 37Cl ! ISOTOPIC SPECIES 12, changes from parent species: atom no.,parameter no.,value 2 4 2.0141020 atom no.,parameter no.,value 1 4 36.9659026 ! ! 13 = HD 16O...D 37Cl ! ISOTOPIC SPECIES 13, changes from parent species: atom no.,parameter no.,value 2 4 2.0141020 atom no.,parameter no.,value 1 4 36.9659026 atom no.,parameter no.,value 5 4 2.0141020 ! ! 14 = D2 16O...D 37Cl ! ISOTOPIC SPECIES 14, changes from parent species: atom no.,parameter no.,value 2 4 2.0141020 atom no.,parameter no.,value 1 4 36.9659026 atom no.,parameter no.,value 5 4 2.0141020 atom no.,parameter no.,value 6 4 2.0141020 ------------------------------------------------------------------------------ Isot.species 1: A =234409.02251 B = 3931.22945 C = 3891.32733 I.a = 2.15597 I.b = 128.55495 I.c = 129.87317 r( 2, 1) = 1.27460(rigid) + 0.01021(Laurie) = 1.28481 r( 5, 3) = 0.95785(rigid) + 0.21590(Laurie) = 1.17375 r( 6, 3) = 0.95785(rigid) + 0.21590(Laurie) = 1.17375 Isot.species 2: A =172694.15219 B = 3737.14615 C = 3684.80332 I.a = 2.92644 I.b = 135.23127 I.c = 137.15223 r( 2, 1) = 1.27460(rigid) + 0.01021(Laurie) = 1.28481 r( 5, 3) = 0.95785(rigid) + 0.15414(Laurie) = 1.11199 r( 6, 3) = 0.95785(rigid) + 0.21586(Laurie) = 1.17371 Isot.species 3: A =133926.26339 B = 3566.87318 C = 3506.06294 I.a = 3.77356 I.b = 141.68685 I.c = 144.14431 r( 2, 1) = 1.27460(rigid) + 0.01021(Laurie) = 1.28481 r( 5, 3) = 0.95785(rigid) + 0.15409(Laurie) = 1.11194 r( 6, 3) = 0.95785(rigid) + 0.15409(Laurie) = 1.11194 Isot.species 4: A =234434.17637 B = 3859.12359 C = 3820.67047 I.a = 2.15574 I.b = 130.95694 I.c = 132.27495 r( 2, 1) = 1.27460(rigid) + 0.01021(Laurie) = 1.28481 r( 5, 3) = 0.95785(rigid) + 0.21582(Laurie) = 1.17367 r( 6, 3) = 0.95785(rigid) + 0.21582(Laurie) = 1.17367 Isot.species 5: A =172716.46817 B = 3666.36317 C = 3615.97990 I.a = 2.92606 I.b = 137.84205 I.c = 139.76267 r( 2, 1) = 1.27460(rigid) + 0.01021(Laurie) = 1.28481 r( 5, 3) = 0.95785(rigid) + 0.15404(Laurie) = 1.11189 r( 6, 3) = 0.95785(rigid) + 0.21579(Laurie) = 1.17364 Isot.species 6: A =133946.63916 B = 3497.27159 C = 3438.80446 I.a = 3.77299 I.b = 144.50665 I.c = 146.96358 r( 2, 1) = 1.27460(rigid) + 0.01021(Laurie) = 1.28481 r( 5, 3) = 0.95785(rigid) + 0.15399(Laurie) = 1.11184 r( 6, 3) = 0.95785(rigid) + 0.15399(Laurie) = 1.11184 Isot.species 7: A =233700.12648 B = 3686.69862 C = 3651.76797 I.a = 2.16251 I.b = 137.08173 I.c = 138.39297 r( 2, 1) = 1.27460(rigid) + 0.01021(Laurie) = 1.28481 r( 5, 3) = 0.95785(rigid) + 0.21582(Laurie) = 1.17367 r( 6, 3) = 0.95785(rigid) + 0.21582(Laurie) = 1.17367 Isot.species 8: A =233723.16428 B = 3614.45807 C = 3580.88151 I.a = 2.16230 I.b = 139.82152 I.c = 141.13257 r( 2, 1) = 1.27460(rigid) + 0.01021(Laurie) = 1.28481 r( 5, 3) = 0.95785(rigid) + 0.21576(Laurie) = 1.17361 r( 6, 3) = 0.95785(rigid) + 0.21576(Laurie) = 1.17361 Isot.species 9: A =234374.89060 B = 3937.37592 C = 3897.36568 I.a = 2.15628 I.b = 128.35427 I.c = 129.67195 r( 2, 1) = 1.27460(rigid) + 0.00729(Laurie) = 1.28189 r( 5, 3) = 0.95785(rigid) + 0.21586(Laurie) = 1.17371 r( 6, 3) = 0.95785(rigid) + 0.21586(Laurie) = 1.17371 Isot.species 10: A =172643.29553 B = 3743.33536 C = 3690.83108 I.a = 2.92730 I.b = 135.00768 I.c = 136.92824 r( 2, 1) = 1.27460(rigid) + 0.00729(Laurie) = 1.28189 r( 5, 3) = 0.95785(rigid) + 0.15409(Laurie) = 1.11194 r( 6, 3) = 0.95785(rigid) + 0.21582(Laurie) = 1.17367 Isot.species 11: A =133894.45585 B = 3572.95163 C = 3511.97148 I.a = 3.77446 I.b = 141.44580 I.c = 143.90180 r( 2, 1) = 1.27460(rigid) + 0.00729(Laurie) = 1.28189 r( 5, 3) = 0.95785(rigid) + 0.15404(Laurie) = 1.11189 r( 6, 3) = 0.95785(rigid) + 0.15404(Laurie) = 1.11189 Isot.species 12: A =234398.29520 B = 3864.74772 C = 3826.19855 I.a = 2.15607 I.b = 130.76636 I.c = 132.08384 r( 2, 1) = 1.27460(rigid) + 0.00729(Laurie) = 1.28189 r( 5, 3) = 0.95785(rigid) + 0.21579(Laurie) = 1.17364 r( 6, 3) = 0.95785(rigid) + 0.21579(Laurie) = 1.17364 Isot.species 13: A =172663.71760 B = 3672.15121 C = 3621.62005 I.a = 2.92696 I.b = 137.62478 I.c = 139.54501 r( 2, 1) = 1.27460(rigid) + 0.00728(Laurie) = 1.28188 r( 5, 3) = 0.95785(rigid) + 0.15399(Laurie) = 1.11184 r( 6, 3) = 0.95785(rigid) + 0.21576(Laurie) = 1.17361 Isot.species 14: A =133913.38356 B = 3503.05368 C = 3444.42910 I.a = 3.77392 I.b = 144.26813 I.c = 146.72359 r( 2, 1) = 1.27460(rigid) + 0.00728(Laurie) = 1.28188 r( 5, 3) = 0.95785(rigid) + 0.15394(Laurie) = 1.11179 r( 6, 3) = 0.95785(rigid) + 0.15394(Laurie) = 1.11179 I.obs, I.obs-calc and derivatives: 128.55275 -0.00221 ... 77.761 0.074 78.540 5.538 129.86441 -0.00876 ... 77.754 0.089 78.534 7.812 135.22324 -0.00803 ... 81.133 0.107 81.813 6.572 137.13944 -0.01280 ... 81.129 0.123 81.808 9.249 141.69469 0.00784 ... 84.423 0.134 85.001 7.490 144.17562 0.03132 ... 84.411 0.159 84.984 10.693 130.95097 -0.00597 ... 79.212 0.075 80.045 5.609 132.26268 -0.01228 ... 79.208 0.091 80.040 7.882 277.56641 -0.02502 ... 165.371 0.234 166.882 15.959 144.51422 0.00757 ... 86.090 0.137 86.733 7.595 146.99538 0.03180 ... 86.079 0.162 86.717 10.796 137.08899 0.00726 ... 83.171 0.071 83.799 5.401 138.39855 0.00558 ... 83.165 0.087 83.794 7.662 139.82445 0.00293 ... 84.822 0.072 85.500 5.474 141.13402 0.00145 ... 84.817 0.088 85.492 7.734 128.38301 0.02874 ... 77.599 0.073 56.182 5.528 129.68219 0.01024 ... 77.596 0.089 56.179 7.801 135.00751 -0.00017 ... 81.004 0.107 58.473 6.562 136.91084 -0.01740 ... 81.003 0.123 58.472 9.238 141.43869 -0.00711 ... 84.297 0.134 60.690 7.481 143.90103 -0.00077 ... 84.287 0.159 60.680 10.682 130.79287 0.02651 ... 79.003 0.075 57.263 5.598 132.09218 0.00833 ... 78.998 0.091 57.258 7.870 277.13730 -0.01919 ... 165.041 0.233 119.271 15.935 144.26152 -0.00661 ... 85.936 0.137 61.946 7.584 146.72400 0.00040 ... 85.926 0.162 61.936 10.782 ______________________________________________________________________________ FINAL RESULTS OF LEAST SQUARES FIT: R( 3, 2) = 1.932554 +- 0.000314 A( 4, 3, 2) = 136.624632 +- 0.195831 Laurie d_H( 2, 1) = 0.010156 +- 0.000250 Laurie d_H( 5, 3) = 0.214709 +- 0.003455 and at N= 6 Chi-squared = 0.0057967125 Deviation of fit = 0.016232 Ni Axis Iobs Icalc Io-c Bobs Bcalc Bo-c 1 b 128.55275 128.55495 -0.00221 3931.2969 3931.2295 0.0674 1 c 129.86441 129.87317 -0.00876 3891.5897 3891.3273 0.2624 2 b 135.22324 135.23127 -0.00803 3737.3681 3737.1461 0.2220 2 c 137.13944 137.15223 -0.01280 3685.1472 3684.8033 0.3439 3 b 141.69469 141.68685 0.00784 3566.6757 3566.8732 -0.1975 3 c 144.17562 144.14431 0.03132 3505.3014 3506.0629 -0.7615 4 b 130.95097 130.95694 -0.00597 3859.2996 3859.1236 0.1760 4 c 132.26268 132.27495 -0.01228 3821.0251 3820.6705 0.3546 5 b+c 277.56641 277.59143 -0.02502 7282.9996 7282.3431 0.6565 6 b 144.51422 144.50665 0.00757 3497.0884 3497.2716 -0.1832 6 c 146.99538 146.96358 0.03180 3438.0605 3438.8045 -0.7440 7 b 137.08899 137.08173 0.00726 3686.5033 3686.6986 -0.1953 7 c 138.39855 138.39297 0.00558 3651.6208 3651.7680 -0.1472 8 b 139.82445 139.82152 0.00293 3614.3822 3614.4581 -0.0759 8 c 141.13402 141.13257 0.00145 3580.8447 3580.8815 -0.0368 9 b 128.38301 128.35427 0.02874 3936.4945 3937.3759 -0.8814 9 c 129.68219 129.67195 0.01024 3897.0580 3897.3657 -0.3077 10 b 135.00751 135.00768 -0.00017 3743.3401 3743.3354 0.0047 10 c 136.91084 136.92824 -0.01740 3691.3001 3690.8311 0.4690 11 b 141.43869 141.44580 -0.00711 3573.1312 3572.9516 0.1796 11 c 143.90103 143.90180 -0.00077 3511.9903 3511.9715 0.0188 12 b 130.79287 130.76636 0.02651 3863.9645 3864.7477 -0.7832 12 c 132.09218 132.08384 0.00833 3825.9572 3826.1986 -0.2414 13 b+c 277.13730 277.15649 -0.01919 7294.2764 7293.7713 0.5051 14 b 144.26152 144.26813 -0.00661 3503.2142 3503.0537 0.1605 14 c 146.72400 146.72359 0.00040 3444.4196 3444.4291 -0.0095 Correlation coefficients: 1 2 3 4 1: R( 3, 2) 1.000 2: A( 4, 3, 2) -0.097 1.000 3: Laurie d_H( 2, 1) -0.785 0.130 1.000 4: Laurie d_H( 5, 3) -0.338 -0.808 -0.029 1.000 ______________________________________________________________________________ Final principal coordinates of parent: ATOM NO. A B C MASS 1 -1.109607 0.000000 0.016788 34.9688530 2 0.164469 0.000000 -0.019752 1.0078250 3 2.096229 0.000000 -0.075154 15.9949150 4 2.842488 0.000000 0.590501 0.0000010 5 2.533637 0.757577 0.315009 1.0078250 6 2.533637 -0.757577 0.315009 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 1.43798 126.60606 127.48173 0.71799 1.94889 2.39143 2 2.09043 133.02769 134.42044 0.83601 2.20358 2.73179 3 2.80501 139.25351 141.07226 0.96855 2.43333 3.07205 4 1.43800 128.97771 129.85337 0.71774 1.97922 2.42158 5 2.09048 135.60334 136.99609 0.83558 2.23871 2.76658 6 2.80506 142.03337 143.85206 0.96792 2.47329 3.11152 7 1.44234 135.10872 135.98003 0.72017 1.97300 2.41294 8 1.44236 137.81555 138.68685 0.71994 2.00597 2.44572 9 1.43829 126.63317 127.50853 0.71800 1.72110 2.16342 10 2.09128 133.04192 134.43460 0.83602 1.96576 2.49364 11 2.80596 139.25980 141.07759 0.96849 2.18601 2.82421 12 1.43831 129.01928 129.89463 0.71776 1.74708 2.18922 13 2.09134 135.62866 137.02134 0.83561 1.99612 2.52367 14 2.80603 142.04736 143.86509 0.96789 2.22077 2.85851 ** 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. ______________________________________________________________________________