____________________________________________________________________________ | | | STRFIT - General structure fitting program using CART definitions | |____________________________________________________________________________| version 29.X.2002 Zbigniew KISIEL ______________________________________________________________________________ H2O ______________________________________________________________________________ ! ! Data set aiming to reproduce the results of the 'with c_ab' fit in Table 5 ! 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 ! NUMBER OF ATOMS = 3 NO NA NB NC NO.NA NO.NA.NB NO.NA.NB.NC MASS 1 0 0 0 0.000000 0.000000 0.000000 1.0078250 2 1 0 0 0.960000 0.000000 0.000000 15.9949146 3 2 1 0 0.960000 104.500000 0.000000 1.0078250 TOTAL NUMBER OF PARAMETERS: 10 Parameters to be fitted: ------------------------ R( 2, 1) = 0.958210 , and at 1 more atom(s): 3 A( 3, 2, 1) = 104.341000 c_a = 0.001000 c_b = 0.001000 c_c = 0.001000 c_ab = 0.001000 d_a = 0.001000 d_b = 0.001000 d_c = 0.001000 Laurie d_H( 2, 1) = -0.001000 , and at 1 more atom(s): 3 NO OF CONSTANTS TO FIT TO: 33 A =835839.10000 B =435347.35300 C =278139.82600 Isotopic species 2: A =830283.72000 B =435350.73900 C =277511.30700 Isotopic species 3: A =825367.42800 B =435353.58500 C =276950.56500 Isotopic species 4: A =701931.50200 B =272912.59900 C =192055.24500 Isotopic species 5: A =677849.04000 B =198197.48900 C =150462.41200 Isotopic species 6: A =410174.14500 B =172101.95200 C =119127.85000 Isotopic species 7: A =338810.92300 B =145665.41700 C =100259.41500 Isotopic species 8: A =462278.85400 B =218038.23300 C =145258.02200 Isotopic species 9: A =456766.85000 B =218041.01100 C =144701.48700 Isotopic species 10: A =451891.92100 B =218045.18100 C =144201.68100 Isotopic species 11: A =692872.91000 B =271598.61000 C =190714.17000 ISOTOPIC SPECIES 2, changes from parent species: atom no.,parameter no.,value 2 4 16.9991315 ISOTOPIC SPECIES 3, changes from parent species: atom no.,parameter no.,value 2 4 17.9991604 ISOTOPIC SPECIES 4, changes from parent species: atom no.,parameter no.,value 3 4 2.0141018 ISOTOPIC SPECIES 5, changes from parent species: atom no.,parameter no.,value 3 4 3.0160493 ISOTOPIC SPECIES 6, changes from parent species: atom no.,parameter no.,value 1 4 2.0141018 atom no.,parameter no.,value 3 4 3.0160493 ISOTOPIC SPECIES 7, changes from parent species: atom no.,parameter no.,value 1 4 3.0160493 atom no.,parameter no.,value 3 4 3.0160493 ISOTOPIC SPECIES 8, changes from parent species: atom no.,parameter no.,value 1 4 2.0141018 atom no.,parameter no.,value 3 4 2.0141018 ISOTOPIC SPECIES 9, changes from parent species: atom no.,parameter no.,value 1 4 2.0141018 atom no.,parameter no.,value 2 4 16.9991315 atom no.,parameter no.,value 3 4 2.0141018 ISOTOPIC SPECIES 10, changes from parent species: atom no.,parameter no.,value 1 4 2.0141018 atom no.,parameter no.,value 2 4 17.9991604 atom no.,parameter no.,value 3 4 2.0141018 ISOTOPIC SPECIES 11, changes from parent species: atom no.,parameter no.,value 2 4 17.9991604 atom no.,parameter no.,value 3 4 2.0141018 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 6: Chi-squared = 0.0000009462 ALAMDA = 0.10E-08 Constants (value,error,change): R( 2, 1) = 0.95818 +- 0.00009 0.000001 A( 3, 2, 1) = 104.35359 +- 0.05298 0.000916 c_a = 0.01467 +- 0.01186 0.000479 c_b = 0.08180 +- 0.00941 0.000237 c_c = 0.04272 +- 0.00776 0.000153 c_ab = 0.01211 +- 0.00969 0.000237 d_a = -0.01165 +- 0.00475 -0.000180 d_b = -0.05714 +- 0.00491 0.000073 d_c = 0.02698 +- 0.01028 0.000302 Laurie d_H( 2, 1) = -0.01019 +- 0.00513 -0.000132 ------------------------------------------------------------------------------ ITERATION 7 ------------------------------------------------------------------------------ Isot.species 1: A =835780.83268 B =435339.33322 C =278167.01526 I.a = 0.60468 I.b = 1.16089 I.c = 1.81682 incr. from c.a = 0.01174 c.b = 0.08729 c.c = 0.05664 incr. from d.a = -0.01139 d.b = -0.05557 d.c = 0.02668 r( 2, 1) = 0.95818(rigid) + -0.01066(Laurie) = 0.94752 r( 3, 2) = 0.95818(rigid) + -0.01066(Laurie) = 0.94752 Isot.species 2: A =830201.55674 B =435358.47553 C =277526.36614 I.a = 0.60874 I.b = 1.16083 I.c = 1.82101 incr. from c.a = 0.01177 c.b = 0.08730 c.c = 0.05671 incr. from d.a = -0.01141 d.b = -0.05567 d.c = 0.02673 r( 2, 1) = 0.95818(rigid) + -0.01064(Laurie) = 0.94754 r( 3, 2) = 0.95818(rigid) + -0.01064(Laurie) = 0.94754 Isot.species 3: A =825264.65451 B =435375.54622 C =276954.81513 I.a = 0.61238 I.b = 1.16079 I.c = 1.82477 incr. from c.a = 0.01181 c.b = 0.08730 c.c = 0.05677 incr. from d.a = -0.01142 d.b = -0.05575 d.c = 0.02677 r( 2, 1) = 0.95818(rigid) + -0.01062(Laurie) = 0.94756 r( 3, 2) = 0.95818(rigid) + -0.01062(Laurie) = 0.94756 Isot.species 4: A =702059.40535 B =272885.18858 C =192085.87912 I.a = 0.71985 I.b = 1.85198 I.c = 2.63101 incr. from c.a = 0.01375 c.b = 0.10536 c.c = 0.06844 incr. from c.ab= -0.00210 c.ac= 0.00000 c.bc= 0.00000 incr. from d.a = -0.01336 d.b = -0.06519 d.c = 0.03130 r( 2, 1) = 0.95818(rigid) + -0.01064(Laurie) = 0.94754 r( 3, 2) = 0.95818(rigid) + -0.00775(Laurie) = 0.95043 Isot.species 5: A =677819.24195 B =198218.80935 C =150453.90147 I.a = 0.74560 I.b = 2.54960 I.c = 3.35903 incr. from c.a = 0.01510 c.b = 0.11854 c.c = 0.07752 incr. from c.ab= -0.00358 c.ac= 0.00000 c.bc= 0.00000 incr. from d.a = -0.01459 d.b = -0.07119 d.c = 0.03418 r( 2, 1) = 0.95818(rigid) + -0.01062(Laurie) = 0.94756 r( 3, 2) = 0.95818(rigid) + -0.00649(Laurie) = 0.95169 Isot.species 6: A =410187.85608 B =172099.11632 C =119131.70136 I.a = 1.23207 I.b = 2.93656 I.c = 4.24219 incr. from c.a = 0.01712 c.b = 0.13746 c.c = 0.08726 incr. from c.ab= -0.00148 c.ac= 0.00000 c.bc= 0.00000 incr. from d.a = -0.01713 d.b = -0.08361 d.c = 0.04014 r( 2, 1) = 0.95818(rigid) + -0.00770(Laurie) = 0.95048 r( 3, 2) = 0.95818(rigid) + -0.00647(Laurie) = 0.95171 Isot.species 7: A =338804.23370 B =145660.69182 C =100266.04288 I.a = 1.49165 I.b = 3.46956 I.c = 5.04038 incr. from c.a = 0.01844 c.b = 0.15168 c.c = 0.09524 incr. from d.a = -0.01873 d.b = -0.09142 d.c = 0.04389 r( 2, 1) = 0.95818(rigid) + -0.00644(Laurie) = 0.95174 r( 3, 2) = 0.95818(rigid) + -0.00644(Laurie) = 0.95174 Isot.species 8: A =462299.89305 B =218036.17937 C =145252.96920 I.a = 1.09318 I.b = 2.31787 I.c = 3.47930 incr. from c.a = 0.01578 c.b = 0.12379 c.c = 0.07890 incr. from d.a = -0.01568 d.b = -0.07651 d.c = 0.03673 r( 2, 1) = 0.95818(rigid) + -0.00772(Laurie) = 0.95046 r( 3, 2) = 0.95818(rigid) + -0.00772(Laurie) = 0.95046 Isot.species 9: A =456766.64636 B =218048.23977 C =144689.12643 I.a = 1.10643 I.b = 2.31774 I.c = 3.49286 incr. from c.a = 0.01588 c.b = 0.12379 c.c = 0.07905 incr. from d.a = -0.01572 d.b = -0.07674 d.c = 0.03684 r( 2, 1) = 0.95818(rigid) + -0.00770(Laurie) = 0.95048 r( 3, 2) = 0.95818(rigid) + -0.00770(Laurie) = 0.95048 Isot.species 10: A =451870.62113 B =218059.05802 C =144182.53248 I.a = 1.11842 I.b = 2.31762 I.c = 3.50513 incr. from c.a = 0.01596 c.b = 0.12379 c.c = 0.07920 incr. from d.a = -0.01577 d.b = -0.07695 d.c = 0.03694 r( 2, 1) = 0.95818(rigid) + -0.00768(Laurie) = 0.95050 r( 3, 2) = 0.95818(rigid) + -0.00768(Laurie) = 0.95050 Isot.species 11: A =692933.90783 B =271570.20013 C =190708.97996 I.a = 0.72933 I.b = 1.86095 I.c = 2.65000 incr. from c.a = 0.01387 c.b = 0.10543 c.c = 0.06869 incr. from c.ab= -0.00213 c.ac= 0.00000 c.bc= 0.00000 incr. from d.a = -0.01342 d.b = -0.06548 d.c = 0.03144 r( 2, 1) = 0.95818(rigid) + -0.01061(Laurie) = 0.94757 r( 3, 2) = 0.95818(rigid) + -0.00770(Laurie) = 0.95048 I.obs, I.obs-calc and derivatives: 0.60464 -0.00004 ... 1.288 -0.014 0.777 0.000 0.000 0.000 0.975 0.000 0.000 1.320 1.16086 -0.00002 ... 2.476 0.016 0.000 1.063 0.000 0.000 0.000 0.975 0.000 2.538 1.81700 0.00018 ... 3.719 0.002 0.000 0.000 1.317 0.000 0.000 0.000 0.975 3.813 0.60868 -0.00006 ... 1.297 -0.014 0.780 0.000 0.000 0.000 0.976 0.000 0.000 1.327 1.16085 0.00002 ... 2.476 0.016 0.000 1.063 0.000 0.000 0.000 0.976 0.000 2.534 1.82111 0.00010 ... 3.727 0.002 0.000 0.000 1.318 0.000 0.000 0.000 0.976 3.815 0.61231 -0.00008 ... 1.304 -0.014 0.782 0.000 0.000 0.000 0.978 0.000 0.000 1.333 1.16085 0.00006 ... 2.476 0.016 0.000 1.063 0.000 0.000 0.000 0.978 0.000 2.531 1.82480 0.00003 ... 3.735 0.002 0.000 0.000 1.320 0.000 0.000 0.000 0.978 3.818 0.71998 0.00013 ... 1.535 -0.013 0.799 0.157 0.000 -0.110 1.003 0.140 0.000 1.511 1.85180 -0.00019 ... 3.922 0.017 0.112 1.126 0.000 0.110 0.140 1.003 0.000 3.078 2.63143 0.00042 ... 5.404 0.003 0.000 0.000 1.591 0.000 0.000 0.000 1.143 4.552 0.74556 -0.00003 ... 1.593 -0.012 0.813 0.270 0.000 -0.224 1.015 0.234 0.000 1.580 2.54988 0.00027 ... 5.381 0.017 0.187 1.173 0.000 0.224 0.234 1.015 0.000 3.522 3.35884 -0.00019 ... 6.914 0.005 0.000 0.000 1.802 0.000 0.000 0.000 1.248 5.078 1.23211 0.00004 ... 2.611 -0.026 1.089 0.067 0.000 -0.047 1.407 0.059 0.000 1.845 2.93651 -0.00005 ... 6.204 0.036 0.046 1.606 0.000 0.047 0.059 1.407 0.000 4.070 4.24232 0.00014 ... 8.744 0.009 0.000 0.000 2.028 0.000 0.000 0.000 1.466 5.872 1.49163 -0.00003 ... 3.155 -0.034 1.221 0.000 0.000 0.000 1.603 0.000 0.000 1.955 3.46945 -0.00011 ... 7.324 0.047 0.000 1.846 0.000 0.000 0.000 1.603 0.000 4.539 5.04071 0.00033 ... 10.400 0.013 0.000 0.000 2.214 0.000 0.000 0.000 1.603 6.446 1.09323 0.00005 ... 2.317 -0.025 1.046 0.000 0.000 0.000 1.342 0.000 0.000 1.721 2.31785 -0.00002 ... 4.908 0.032 0.000 1.507 0.000 0.000 0.000 1.342 0.000 3.647 3.47918 -0.00012 ... 7.161 0.006 0.000 0.000 1.834 0.000 0.000 0.000 1.342 5.321 1.10643 0.00000 ... 2.345 -0.025 1.052 0.000 0.000 0.000 1.346 0.000 0.000 1.737 2.31782 0.00008 ... 4.908 0.032 0.000 1.507 0.000 0.000 0.000 1.346 0.000 3.637 3.49256 -0.00030 ... 7.189 0.006 0.000 0.000 1.838 0.000 0.000 0.000 1.346 5.327 1.11836 -0.00005 ... 2.370 -0.025 1.057 0.000 0.000 0.000 1.349 0.000 0.000 1.752 2.31777 0.00015 ... 4.908 0.032 0.000 1.507 0.000 0.000 0.000 1.349 0.000 3.628 3.50467 -0.00047 ... 7.214 0.006 0.000 0.000 1.841 0.000 0.000 0.000 1.349 5.333 0.72940 0.00006 ... 1.556 -0.013 0.801 0.164 0.000 -0.114 1.001 0.147 0.000 1.529 1.86076 -0.00019 ... 3.941 0.017 0.117 1.119 0.000 0.114 0.147 1.001 0.000 3.070 2.64993 -0.00007 ... 5.444 0.003 0.000 0.000 1.597 0.000 0.000 0.000 1.148 4.562 ______________________________________________________________________________ FINAL RESULTS OF LEAST SQUARES FIT: R( 2, 1) = 0.958179 +- 0.000092 and at N= 3 A( 3, 2, 1) = 104.353590 +- 0.053131 c_a = 0.014667 +- 0.011749 c_b = 0.081796 +- 0.009323 c_c = 0.042722 +- 0.007728 c_ab = 0.012108 +- 0.009640 d_a = -0.011647 +- 0.004748 d_b = -0.057143 +- 0.004925 d_c = 0.026980 +- 0.010221 Laurie d_H( 2, 1) = -0.010188 +- 0.005100 and at N= 3 Chi-squared = 0.0000009463 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 835780.8327 58.2673 1 b 1.16086 1.16089 -0.00002 435347.3530 435339.3332 8.0198 1 c 1.81700 1.81682 0.00018 278139.8260 278167.0153 -27.1893 2 a 0.60868 0.60874 -0.00006 830283.7200 830201.5567 82.1633 2 b 1.16085 1.16083 0.00002 435350.7390 435358.4755 -7.7365 2 c 1.82111 1.82101 0.00010 277511.3070 277526.3661 -15.0591 3 a 0.61231 0.61238 -0.00008 825367.4280 825264.6545 102.7735 3 b 1.16085 1.16079 0.00006 435353.5850 435375.5462 -21.9612 3 c 1.82480 1.82477 0.00003 276950.5650 276954.8151 -4.2501 4 a 0.71998 0.71985 0.00013 701931.5020 702059.4054 -127.9034 4 b 1.85180 1.85198 -0.00019 272912.5990 272885.1886 27.4104 4 c 2.63143 2.63101 0.00042 192055.2450 192085.8791 -30.6341 5 a 0.74556 0.74560 -0.00003 677849.0400 677819.2419 29.7981 5 b 2.54988 2.54960 0.00027 198197.4890 198218.8093 -21.3203 5 c 3.35884 3.35903 -0.00019 150462.4120 150453.9015 8.5105 6 a 1.23211 1.23207 0.00004 410174.1450 410187.8561 -13.7111 6 b 2.93651 2.93656 -0.00005 172101.9520 172099.1163 2.8357 6 c 4.24232 4.24219 0.00014 119127.8500 119131.7014 -3.8514 7 a 1.49163 1.49165 -0.00003 338810.9230 338804.2337 6.6893 7 b 3.46945 3.46956 -0.00011 145665.4170 145660.6918 4.7252 7 c 5.04071 5.04038 0.00033 100259.4150 100266.0429 -6.6279 8 a 1.09323 1.09318 0.00005 462278.8540 462299.8931 -21.0391 8 b 2.31785 2.31787 -0.00002 218038.2330 218036.1794 2.0536 8 c 3.47918 3.47930 -0.00012 145258.0220 145252.9692 5.0528 9 a 1.10643 1.10643 0.00000 456766.8500 456766.6464 0.2036 9 b 2.31782 2.31774 0.00008 218041.0110 218048.2398 -7.2288 9 c 3.49256 3.49286 -0.00030 144701.4870 144689.1264 12.3606 10 a 1.11836 1.11842 -0.00005 451891.9210 451870.6211 21.2999 10 b 2.31777 2.31762 0.00015 218045.1810 218059.0580 -13.8770 10 c 3.50467 3.50513 -0.00047 144201.6810 144182.5325 19.1485 11 a 0.72940 0.72933 0.00006 692872.9100 692933.9078 -60.9978 11 b 1.86076 1.86095 -0.00019 271598.6100 271570.2001 28.4099 11 c 2.64993 2.65000 -0.00007 190714.1700 190708.9800 5.1900 Correlation coefficients: 1 2 3 4 5 6 7 8 1: R( 2, 1) 1.000 2: A( 3, 2, 1) -0.134 1.000 3: c_a 0.456 0.664 1.000 4: c_b 0.178 0.736 0.846 1.000 5: c_c 0.055 0.894 0.812 0.886 1.000 6: c_ab 0.138 0.922 0.869 0.904 0.959 1.000 7: d_a -0.684 0.175 -0.591 -0.222 -0.065 -0.117 1.000 8: d_b 0.112 0.728 0.486 0.258 0.577 0.639 0.064 1.000 9: d_c 0.270 0.842 0.871 0.874 0.834 0.951 -0.196 0.604 10: Laurie d_H( 2, 1) -0.187 -0.902 -0.884 -0.918 -0.957 -0.996 0.147 -0.619 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 -0.507978 -0.766232 0.000000 1.0078250 2 -0.024499 0.061025 0.000000 15.9949146 3 0.896792 -0.202281 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 1.15468 1.77270 -0.01335 0.00621 0.04412 2 0.62214 1.15468 1.77681 -0.01340 0.00616 0.04420 3 0.62582 1.15468 1.78050 -0.01344 0.00611 0.04427 4 0.73136 1.84680 2.57816 -0.01151 0.00519 0.05285 5 0.75506 2.54463 3.29969 -0.00947 0.00497 0.05933 6 1.24957 2.92581 4.17538 -0.01750 0.01075 0.06681 7 1.51227 3.45552 4.96779 -0.02062 0.01404 0.07259 8 1.11096 2.30758 3.41854 -0.01777 0.01029 0.06077 9 1.12432 2.30758 3.43190 -0.01789 0.01016 0.06096 10 1.13642 2.30758 3.44399 -0.01800 0.01005 0.06114 11 0.74082 1.85605 2.59687 -0.01149 0.00490 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. ______________________________________________________________________________