____________________________________________________________________________ | | | STRFIT - General structure fitting program using CART definitions | |____________________________________________________________________________| version 8a.X.2016 Zbigniew KISIEL ______________________________________________________________________________ W: (H2O)2HBr, r* -> A(5,3,4) modified to reproduce HBr.a=38.34 ______________________________________________________________________________ ! ! This data set has the same atom numbering as for (H2O)2HCl ! ! The ab initio quadrupolar angle theta.za=37.82 ! ab initio structural angle HBr.a =36.78 delta=1.04 ! ! Experimental quadrupolar angle for 79Br species = 39.38 ! Predicted experimental structural angle = 38.34 ! ! The HBr.a angle is reproduced by fixing A(5.3.4) ! !--------------------- ! ! r0 parameters for H2O and HBr ! NUMBER OF ATOMS = 12 (including 4 dummy atoms) NO NA NB NC NO.NA NO.NA.NB NO.NA.NB.NC MASS 1 0 0 0 0.000000 0.000000 0.000000 0.0000010 2 1 0 0 0.500000 0.000000 0.000000 0.0000010 3 2 1 0 0.500000 90.000000 0.000000 78.9183290 4 3 2 1 1.424260 90.000000 90.000000 1.0078252 5 3 4 2 3.241700 9.615000 180.000000 15.9949150 6 5 3 2 0.965000 91.162772 180.000000 1.0078252 7 5 6 3 0.965000 104.780000 156.577000 1.0078252 8 5 3 2 2.818000 71.656400 180.000000 15.9949150 9 8 5 3 0.965000 94.213313 0.000000 1.0078252 10 8 9 3 0.965000 104.780000 -156.577000 1.0078252 11 8 9 3 0.500000 52.390000 -156.577000 0.0000001 12 5 6 3 0.500000 52.390000 156.577000 0.0000001 TOTAL NUMBER OF PARAMETERS: 9 Parameters to be fitted: ------------------------ R( 5, 3) = 3.241700 R( 8, 5) = 2.818000 A( 8, 5, 3) = 71.656400 A( 6, 5, 3) = 91.162772 A( 9, 8, 5) = 94.213313 D(10, 8, 9, 3) = -125.000000 , and at 1 more atom(s): -7 Fixed parameters: ----------------- Laurie d_H( 6, 5) = 0.000000 , and at 3 more atom(s): 7 9 10 Laurie d_H( 4, 3) = 0.000000 c_a = 0.000000 ! ! W state constants with inertial contributions from VIBCA for 0.81f scaled ! MP2/aug-cc-pVDZ calculation ! NO OF CONSTANTS IN INPUT: 21 A exp = 6770.08600 corr = 6750.22493 (dI = 0.21964) B exp = 2077.06810 corr = 2070.98176 (dI = 0.71507) C exp = 1591.88080 corr = 1590.28904 (dI = 0.31777) Isotopic species 2: A exp = 6769.58300 corr = 6749.76905 (dI = 0.21915) B exp = 2061.26590 corr = 2055.24670 (dI = 0.71805) C exp = 1582.55280 corr = 1580.97027 (dI = 0.31966) Isotopic species 3: A exp = 6750.42620 corr = 6731.35896 (dI = 0.21207) B exp = 2032.73470 corr = 2026.91473 (dI = 0.71387) C exp = 1564.92230 corr = 1563.41993 (dI = 0.31033) Isotopic species 4: A exp = 6402.55000 corr = 6383.68565 (dI = 0.23326) B exp = 2018.35450 corr = 2012.51926 (dI = 0.72600) C exp = 1536.78980 corr = 1535.31110 (dI = 0.31673) Isotopic species 5: A exp = 6402.59500 corr = 6383.77465 (dI = 0.23271) B exp = 2002.38190 corr = 1996.61360 (dI = 0.72916) C exp = 1527.48810 corr = 1526.01835 (dI = 0.31866) Isotopic species 6: A exp = 6510.57000 corr = 6491.55839 (dI = 0.22734) B exp = 1985.76800 corr = 1980.01320 (dI = 0.73969) C exp = 1523.89700 corr = 1522.36035 (dI = 0.33475) Isotopic species 7: A exp = 6509.60000 corr = 6490.63514 (dI = 0.22684) B exp = 1970.15660 corr = 1964.46752 (dI = 0.74287) C exp = 1514.65970 corr = 1513.13229 (dI = 0.33681) ! ! 81Br ! ISOTOPIC SPECIES 2, changes from parent species: atom no.,parameter no.,value 3 4 80.9162920 ! ! O..DO 79Br ! ISOTOPIC SPECIES 3, changes from parent species: atom no.,parameter no.,value 6 4 2.0141018 atom no.,parameter no.,value 8 1 -0.0046800 ! ! O..H18O 79Br ! ISOTOPIC SPECIES 4, changes from parent species: atom no.,parameter no.,value 5 4 17.9991600 ! ! O..H18O 81Br ! ISOTOPIC SPECIES 5, changes from parent species: atom no.,parameter no.,value 5 4 17.9991600 atom no.,parameter no.,value 3 4 80.9162920 ! ! 18O..HO 79Br ! ISOTOPIC SPECIES 6, changes from parent species: atom no.,parameter no.,value 8 4 17.9991600 ! ! 18O..HO 81Br ! ISOTOPIC SPECIES 7, changes from parent species: atom no.,parameter no.,value 8 4 17.9991600 atom no.,parameter no.,value 3 4 80.9162920 ------------------------------------------------------------------------------ ITERATION 0 ------------------------------------------------------------------------------ Isot.species 1: A = 6856.84620 B = 2085.28010 C = 1609.82339 I.a = 73.70429 I.b = 242.35546 I.c = 313.93444 Isot.species 2: A = 6856.36331 B = 2069.36854 C = 1600.29768 I.a = 73.70949 I.b = 244.21895 I.c = 315.80313 Isot.species 3: A = 6837.29900 B = 2039.36443 C = 1581.28153 I.a = 73.91501 I.b = 247.81202 I.c = 319.60091 Isot.species 4: A = 6480.02942 B = 2026.18187 C = 1553.68553 I.a = 77.99023 I.b = 249.42431 I.c = 325.27754 Isot.species 5: A = 6479.70710 B = 2010.10130 C = 1544.19450 I.a = 77.99411 I.b = 251.41967 I.c = 327.27678 Isot.species 6: A = 6591.95284 B = 1992.16232 C = 1539.78697 I.a = 76.66605 I.b = 253.68365 I.c = 328.21359 Isot.species 7: A = 6591.26575 B = 1976.45943 C = 1530.35207 I.a = 76.67405 I.b = 255.69916 I.c = 330.23709 I.obs, I.obs-calc and derivatives: 74.86847 1.16418 ... 3.112 46.263 -0.389 0.035 0.027 -0.043 244.02871 1.67325 ... 134.587 15.215 4.143 0.032 0.057 -0.043 317.79066 3.85622 ... 137.699 61.440 3.753 0.067 0.083 -0.140 74.87353 1.16404 ... 3.096 46.286 -0.388 0.035 0.027 -0.043 245.89701 1.67806 ... 135.676 15.269 4.171 0.032 0.057 -0.044 319.66383 3.86070 ... 138.772 61.516 3.783 0.068 0.083 -0.140 75.07830 1.16330 ... 2.785 47.255 -0.372 0.045 0.028 -0.043 249.33412 1.52211 ... 138.227 14.154 4.083 0.101 0.056 -0.042 323.25225 3.65134 ... 141.012 61.370 3.710 0.147 0.083 -0.139 79.16728 1.17704 ... 2.455 50.065 -0.339 0.033 0.029 -0.043 251.11760 1.69329 ... 141.661 12.113 4.030 0.033 0.054 -0.042 329.17043 3.89288 ... 144.117 62.142 3.690 0.066 0.083 -0.139 79.16617 1.17206 ... 2.442 50.083 -0.338 0.033 0.029 -0.043 253.11808 1.69841 ... 142.840 12.158 4.058 0.033 0.055 -0.042 331.17492 3.89814 ... 145.281 62.205 3.720 0.066 0.083 -0.140 77.85172 1.18567 ... 4.277 47.021 -0.479 0.037 0.025 -0.042 255.24022 1.55657 ... 137.431 20.026 4.577 0.029 0.058 -0.042 331.97069 3.75710 ... 141.708 67.010 4.097 0.067 0.082 -0.138 77.86280 1.18875 ... 4.254 47.053 -0.477 0.037 0.025 -0.042 257.26005 1.56089 ... 138.599 20.096 4.609 0.030 0.058 -0.043 333.99526 3.75817 ... 142.853 67.112 4.131 0.068 0.082 -0.139 ------------------------------------------------------------------------------ ITERATION 1 ------------------------------------------------------------------------------ Isot.species 1: A = 6773.24720 B = 2070.17293 C = 1591.04611 I.a = 74.61399 I.b = 244.12405 I.c = 317.63945 Isot.species 2: A = 6772.78966 B = 2054.35423 C = 1581.66081 I.a = 74.61903 I.b = 246.00383 I.c = 319.52427 Isot.species 3: A = 6755.53937 B = 2025.99294 C = 1563.87543 I.a = 74.80957 I.b = 249.44757 I.c = 323.15810 Isot.species 4: A = 6402.63280 B = 2011.88464 C = 1535.99157 I.a = 78.93300 I.b = 251.19681 I.c = 329.02460 Isot.species 5: A = 6402.32896 B = 1995.89681 C = 1526.63793 I.a = 78.93675 I.b = 253.20899 I.c = 331.04052 Isot.species 6: A = 6515.66725 B = 1978.74220 C = 1522.85258 I.a = 77.56366 I.b = 255.40417 I.c = 331.86338 Isot.species 7: A = 6515.01388 B = 1963.12136 C = 1513.54834 I.a = 77.57144 I.b = 257.43646 I.c = 333.90345 I.obs, I.obs-calc and derivatives: 74.86847 0.25448 ... 3.058 46.745 -0.400 0.051 0.016 -0.022 244.02871 -0.09534 ... 135.140 15.088 4.185 0.021 0.081 -0.039 317.79066 0.15121 ... 138.198 61.810 3.785 0.072 0.097 -0.114 74.87353 0.25449 ... 3.042 46.767 -0.398 0.051 0.016 -0.022 245.89701 -0.10683 ... 136.233 15.142 4.214 0.021 0.082 -0.039 319.66383 0.13956 ... 139.274 61.886 3.815 0.072 0.097 -0.114 75.07830 0.26873 ... 2.744 47.711 -0.383 0.060 0.017 -0.022 249.33412 -0.11344 ... 138.725 14.053 4.125 0.091 0.080 -0.038 323.25225 0.09415 ... 141.469 61.740 3.742 0.151 0.096 -0.113 79.16728 0.23428 ... 2.402 50.558 -0.349 0.048 0.018 -0.023 251.11760 -0.07921 ... 142.223 11.982 4.070 0.023 0.078 -0.038 329.17043 0.14583 ... 144.625 62.517 3.721 0.071 0.096 -0.114 79.16617 0.22943 ... 2.389 50.576 -0.348 0.048 0.018 -0.023 253.11808 -0.09090 ... 143.405 12.026 4.100 0.023 0.079 -0.038 331.17492 0.13441 ... 145.793 62.580 3.751 0.071 0.097 -0.114 77.85172 0.28806 ... 4.209 47.514 -0.489 0.053 0.015 -0.022 255.24022 -0.16395 ... 137.986 19.861 4.619 0.019 0.081 -0.038 331.97069 0.10730 ... 142.195 67.353 4.129 0.072 0.095 -0.113 77.86280 0.29136 ... 4.187 47.545 -0.488 0.053 0.015 -0.022 257.26005 -0.17641 ... 139.158 19.932 4.651 0.019 0.082 -0.038 333.99526 0.09181 ... 143.345 67.455 4.163 0.073 0.096 -0.113 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 1: Chi-squared = 0.6935241390 ALAMDA = 0.10E-03 Constants (value,error,change): R( 5, 3) = 3.24848 +- 0.00754 0.006785 R( 8, 5) = 2.81974 +- 0.00947 0.001736 A( 8, 5, 3) = 71.50488 +- 0.18427 -0.151517 A( 6, 5, 3) = 89.14798 +- 2.21006 -2.014794 A( 9, 8, 5) = 104.70673 +- 16.15116 10.493414 D(10, 8, 9, 3) = -143.71999 +- 2.52893 -18.719987 ------------------------------------------------------------------------------ ITERATION 2 ------------------------------------------------------------------------------ Isot.species 1: A = 6750.50124 B = 2071.10699 C = 1590.42115 I.a = 74.86541 I.b = 244.01396 I.c = 317.76427 Isot.species 2: A = 6750.05803 B = 2055.27830 C = 1581.04634 I.a = 74.87032 I.b = 245.89323 I.c = 319.64845 Isot.species 3: A = 6733.15231 B = 2026.99030 C = 1563.34567 I.a = 75.05831 I.b = 249.32483 I.c = 323.26761 Isot.species 4: A = 6381.65179 B = 2012.58606 C = 1535.26593 I.a = 79.19251 I.b = 251.10927 I.c = 329.18011 Isot.species 5: A = 6381.36025 B = 1996.59015 C = 1525.92345 I.a = 79.19613 I.b = 253.12106 I.c = 331.19552 Isot.species 6: A = 6493.27303 B = 1979.98356 C = 1522.43576 I.a = 77.83117 I.b = 255.24404 I.c = 331.95424 Isot.species 7: A = 6492.63650 B = 1964.34951 C = 1513.14102 I.a = 77.83880 I.b = 257.27550 I.c = 333.99333 I.obs, I.obs-calc and derivatives: 74.86847 0.00306 ... 3.009 46.911 -0.395 0.051 0.016 -0.021 244.02871 0.01475 ... 135.133 14.800 4.187 0.021 0.081 -0.042 317.79066 0.02640 ... 138.141 61.689 3.792 0.073 0.096 -0.116 74.87353 0.00321 ... 2.993 46.933 -0.394 0.051 0.016 -0.021 245.89701 0.00378 ... 136.225 14.852 4.216 0.022 0.081 -0.042 319.66383 0.01538 ... 139.217 61.763 3.822 0.073 0.096 -0.116 75.07830 0.02000 ... 2.696 47.874 -0.378 0.059 0.016 -0.021 249.33412 0.00929 ... 138.712 13.770 4.127 0.091 0.080 -0.041 323.25225 -0.01535 ... 141.408 61.620 3.748 0.151 0.095 -0.115 79.16728 -0.02523 ... 2.347 50.732 -0.343 0.048 0.018 -0.022 251.11760 0.00834 ... 142.231 11.690 4.071 0.023 0.078 -0.040 329.17043 -0.00968 ... 144.577 62.400 3.727 0.071 0.095 -0.115 79.16617 -0.02995 ... 2.333 50.750 -0.342 0.048 0.018 -0.022 253.11808 -0.00297 ... 143.412 11.733 4.100 0.023 0.079 -0.041 331.17492 -0.02060 ... 145.745 62.461 3.758 0.072 0.095 -0.116 77.85172 0.02056 ... 4.160 47.691 -0.485 0.053 0.014 -0.021 255.24022 -0.00382 ... 137.963 19.548 4.621 0.019 0.081 -0.041 331.97069 0.01644 ... 142.122 67.217 4.136 0.073 0.094 -0.115 77.86280 0.02400 ... 4.138 47.722 -0.483 0.053 0.014 -0.021 257.26005 -0.01546 ... 139.133 19.617 4.653 0.019 0.082 -0.041 333.99526 0.00193 ... 143.271 67.317 4.170 0.073 0.095 -0.115 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 2: Chi-squared = 0.0055633773 ALAMDA = 0.10E-04 Constants (value,error,change): R( 5, 3) = 3.25135 +- 0.00108 0.002867 R( 8, 5) = 2.82312 +- 0.00071 0.003385 A( 8, 5, 3) = 71.32988 +- 0.02123 -0.175000 A( 6, 5, 3) = 88.76209 +- 0.20223 -0.385889 A( 9, 8, 5) = 107.22479 +- 1.96660 2.518060 D(10, 8, 9, 3) = -143.44382 +- 0.23605 0.276163 ------------------------------------------------------------------------------ ITERATION 3 ------------------------------------------------------------------------------ Isot.species 1: A = 6750.36458 B = 2071.08984 C = 1590.40669 I.a = 74.86692 I.b = 244.01598 I.c = 317.76716 Isot.species 2: A = 6749.92228 B = 2055.26105 C = 1581.03188 I.a = 74.87183 I.b = 245.89529 I.c = 319.65137 Isot.species 3: A = 6733.05423 B = 2026.98295 C = 1563.33913 I.a = 75.05940 I.b = 249.32573 I.c = 323.26896 Isot.species 4: A = 6381.55852 B = 2012.55531 C = 1535.24563 I.a = 79.19367 I.b = 251.11310 I.c = 329.18446 Isot.species 5: A = 6381.26773 B = 1996.55945 C = 1525.90318 I.a = 79.19727 I.b = 253.12495 I.c = 331.19992 Isot.species 6: A = 6493.10703 B = 1979.99247 C = 1522.43487 I.a = 77.83316 I.b = 255.24289 I.c = 331.95444 Isot.species 7: A = 6492.47164 B = 1964.35807 C = 1513.14006 I.a = 77.84077 I.b = 257.27438 I.c = 333.99354 I.obs, I.obs-calc and derivatives: 74.86847 0.00155 ... 3.004 46.918 -0.394 0.051 0.015 -0.021 244.02871 0.01273 ... 135.139 14.782 4.187 0.021 0.081 -0.042 317.79066 0.02351 ... 138.143 61.677 3.792 0.073 0.096 -0.116 74.87353 0.00170 ... 2.989 46.939 -0.393 0.051 0.016 -0.021 245.89701 0.00172 ... 136.231 14.834 4.215 0.022 0.081 -0.042 319.66383 0.01246 ... 139.219 61.751 3.822 0.073 0.096 -0.117 75.07830 0.01890 ... 2.692 47.879 -0.377 0.059 0.016 -0.021 249.33412 0.00839 ... 138.718 13.753 4.126 0.092 0.080 -0.041 323.25225 -0.01671 ... 141.410 61.609 3.748 0.151 0.095 -0.116 79.16728 -0.02639 ... 2.342 50.738 -0.342 0.048 0.017 -0.022 251.11760 0.00450 ... 142.237 11.673 4.070 0.023 0.078 -0.041 329.17043 -0.01404 ... 144.580 62.389 3.727 0.071 0.095 -0.116 79.16617 -0.03110 ... 2.329 50.756 -0.341 0.048 0.017 -0.022 253.11808 -0.00687 ... 143.419 11.715 4.100 0.023 0.079 -0.041 331.17492 -0.02500 ... 145.748 62.450 3.758 0.072 0.095 -0.116 77.85172 0.01857 ... 4.155 47.699 -0.484 0.053 0.014 -0.021 255.24022 -0.00267 ... 137.969 19.527 4.621 0.019 0.081 -0.041 331.97069 0.01625 ... 142.124 67.204 4.136 0.073 0.094 -0.115 77.86280 0.02202 ... 4.133 47.729 -0.483 0.053 0.014 -0.021 257.26005 -0.01433 ... 139.140 19.596 4.653 0.019 0.081 -0.041 333.99526 0.00172 ... 143.273 67.304 4.170 0.073 0.095 -0.115 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 3: Chi-squared = 0.0054473447 ALAMDA = 0.10E-05 Constants (value,error,change): R( 5, 3) = 3.25152 +- 0.00116 0.000172 R( 8, 5) = 2.82305 +- 0.00073 -0.000067 A( 8, 5, 3) = 71.32196 +- 0.02156 -0.007927 A( 6, 5, 3) = 88.73255 +- 0.20073 -0.029542 A( 9, 8, 5) = 107.39877 +- 2.15836 0.173986 D(10, 8, 9, 3) = -143.43404 +- 0.23286 0.009783 ------------------------------------------------------------------------------ ITERATION 4 ------------------------------------------------------------------------------ Isot.species 1: A = 6750.36329 B = 2071.08954 C = 1590.40649 I.a = 74.86694 I.b = 244.01601 I.c = 317.76720 Isot.species 2: A = 6749.92097 B = 2055.26076 C = 1581.03168 I.a = 74.87184 I.b = 245.89532 I.c = 319.65141 Isot.species 3: A = 6733.05297 B = 2026.98298 C = 1563.33912 I.a = 75.05941 I.b = 249.32573 I.c = 323.26896 Isot.species 4: A = 6381.55672 B = 2012.55533 C = 1535.24557 I.a = 79.19369 I.b = 251.11310 I.c = 329.18448 Isot.species 5: A = 6381.26592 B = 1996.55947 C = 1525.90313 I.a = 79.19730 I.b = 253.12495 I.c = 331.19993 Isot.species 6: A = 6493.10752 B = 1979.99264 C = 1522.43503 I.a = 77.83315 I.b = 255.24287 I.c = 331.95440 Isot.species 7: A = 6492.47212 B = 1964.35824 C = 1513.14022 I.a = 77.84077 I.b = 257.27436 I.c = 333.99351 I.obs, I.obs-calc and derivatives: 74.86847 0.00153 ... 3.004 46.918 -0.394 0.051 0.015 -0.021 244.02871 0.01270 ... 135.139 14.782 4.187 0.021 0.081 -0.042 317.79066 0.02347 ... 138.143 61.677 3.792 0.073 0.096 -0.116 74.87353 0.00169 ... 2.989 46.939 -0.393 0.051 0.015 -0.021 245.89701 0.00168 ... 136.231 14.834 4.215 0.022 0.081 -0.042 319.66383 0.01242 ... 139.219 61.751 3.822 0.073 0.096 -0.117 75.07830 0.01889 ... 2.692 47.879 -0.377 0.059 0.016 -0.021 249.33412 0.00840 ... 138.718 13.753 4.126 0.092 0.080 -0.041 323.25225 -0.01671 ... 141.410 61.609 3.748 0.151 0.095 -0.116 79.16728 -0.02641 ... 2.342 50.738 -0.342 0.048 0.017 -0.022 251.11760 0.00450 ... 142.237 11.673 4.070 0.023 0.078 -0.041 329.17043 -0.01405 ... 144.579 62.389 3.727 0.071 0.095 -0.116 79.16617 -0.03112 ... 2.329 50.756 -0.341 0.048 0.017 -0.022 253.11808 -0.00686 ... 143.419 11.715 4.100 0.023 0.079 -0.041 331.17492 -0.02501 ... 145.748 62.450 3.758 0.072 0.095 -0.116 77.85172 0.01857 ... 4.155 47.699 -0.484 0.053 0.014 -0.021 255.24022 -0.00265 ... 137.969 19.527 4.621 0.019 0.081 -0.041 331.97069 0.01628 ... 142.124 67.204 4.136 0.073 0.094 -0.115 77.86280 0.02203 ... 4.133 47.729 -0.483 0.053 0.014 -0.021 257.26005 -0.01431 ... 139.140 19.596 4.653 0.019 0.081 -0.041 333.99526 0.00175 ... 143.273 67.303 4.170 0.073 0.095 -0.115 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 4: Chi-squared = 0.0054473328 ALAMDA = 0.10E-06 Constants (value,error,change): R( 5, 3) = 3.25152 +- 0.00118 -0.000004 R( 8, 5) = 2.82305 +- 0.00073 -0.000003 A( 8, 5, 3) = 71.32188 +- 0.02162 -0.000074 A( 6, 5, 3) = 88.73225 +- 0.20081 -0.000299 A( 9, 8, 5) = 107.40977 +- 2.18240 0.011002 D(10, 8, 9, 3) = -143.43402 +- 0.23285 0.000019 ------------------------------------------------------------------------------ ITERATION 5 ------------------------------------------------------------------------------ Isot.species 1: A = 6750.36325 B = 2071.08952 C = 1590.40647 I.a = 74.86694 I.b = 244.01601 I.c = 317.76720 Isot.species 2: A = 6749.92094 B = 2055.26074 C = 1581.03167 I.a = 74.87184 I.b = 245.89533 I.c = 319.65142 Isot.species 3: A = 6733.05293 B = 2026.98298 C = 1563.33912 I.a = 75.05941 I.b = 249.32573 I.c = 323.26896 Isot.species 4: A = 6381.55663 B = 2012.55534 C = 1535.24558 I.a = 79.19369 I.b = 251.11310 I.c = 329.18448 Isot.species 5: A = 6381.26583 B = 1996.55948 C = 1525.90313 I.a = 79.19730 I.b = 253.12495 I.c = 331.19993 Isot.species 6: A = 6493.10763 B = 1979.99264 C = 1522.43504 I.a = 77.83315 I.b = 255.24287 I.c = 331.95440 Isot.species 7: A = 6492.47223 B = 1964.35824 C = 1513.14023 I.a = 77.84077 I.b = 257.27436 I.c = 333.99350 I.obs, I.obs-calc and derivatives: 74.86847 0.00153 ... 3.004 46.918 -0.394 0.051 0.015 -0.021 244.02871 0.01270 ... 135.139 14.782 4.187 0.021 0.081 -0.042 317.79066 0.02346 ... 138.143 61.677 3.792 0.073 0.096 -0.116 74.87353 0.00168 ... 2.989 46.939 -0.393 0.051 0.015 -0.021 245.89701 0.00168 ... 136.231 14.834 4.215 0.022 0.081 -0.042 319.66383 0.01241 ... 139.219 61.751 3.822 0.073 0.096 -0.117 75.07830 0.01889 ... 2.692 47.879 -0.377 0.059 0.016 -0.021 249.33412 0.00840 ... 138.718 13.753 4.126 0.092 0.080 -0.041 323.25225 -0.01671 ... 141.410 61.609 3.748 0.151 0.095 -0.116 79.16728 -0.02641 ... 2.342 50.738 -0.342 0.048 0.017 -0.022 251.11760 0.00450 ... 142.237 11.673 4.070 0.023 0.078 -0.041 329.17043 -0.01405 ... 144.579 62.389 3.727 0.071 0.095 -0.116 79.16617 -0.03112 ... 2.329 50.756 -0.341 0.048 0.017 -0.022 253.11808 -0.00686 ... 143.419 11.715 4.100 0.023 0.079 -0.041 331.17492 -0.02501 ... 145.748 62.450 3.758 0.072 0.095 -0.116 77.85172 0.01858 ... 4.155 47.699 -0.484 0.053 0.014 -0.021 255.24022 -0.00265 ... 137.969 19.527 4.621 0.019 0.081 -0.041 331.97069 0.01629 ... 142.124 67.204 4.136 0.073 0.094 -0.115 77.86280 0.02203 ... 4.133 47.729 -0.483 0.053 0.014 -0.021 257.26005 -0.01431 ... 139.140 19.596 4.653 0.019 0.081 -0.041 333.99526 0.00175 ... 143.272 67.303 4.170 0.073 0.095 -0.115 ______________________________________________________________________________ after: 5 iterations, ALAMDA= 0.10E-07 FINAL RESULTS OF LEAST SQUARES FIT: R( 5, 3) = 3.251519 +- 0.001177 R( 8, 5) = 2.823050 +- 0.000732 A( 8, 5, 3) = 71.321880 +- 0.021628 A( 6, 5, 3) = 88.732238 +- 0.200819 A( 9, 8, 5) = 107.410507 +- 2.185009 D(10, 8, 9, 3) = -143.434025 +- 0.232857 and at atom -7 Laurie d_H( 6, 5) = [ 0.000000 ] FIXED and at atom 7 9 10 Laurie d_H( 4, 3) = [ 0.000000 ] FIXED c_a = [ 0.000000 ] FIXED Chi-squared = 0.0054473328 Deviation of fit = 0.019057 Ni Axis Iobs Icalc Io-c Bobs Bcalc Bo-c 1 a 74.86847 74.86694 0.00153 6750.2249 6750.3633 -0.1383 1 b 244.02871 244.01601 0.01270 2070.9818 2071.0895 -0.1078 1 c 317.79066 317.76720 0.02346 1590.2890 1590.4065 -0.1174 2 a 74.87353 74.87184 0.00168 6749.7690 6749.9209 -0.1519 2 b 245.89701 245.89533 0.00168 2055.2467 2055.2607 -0.0140 2 c 319.66383 319.65142 0.01241 1580.9703 1581.0317 -0.0614 3 a 75.07830 75.05941 0.01889 6731.3590 6733.0529 -1.6940 3 b 249.33412 249.32573 0.00840 2026.9147 2026.9830 -0.0682 3 c 323.25225 323.26896 -0.01671 1563.4199 1563.3391 0.0808 4 a 79.16728 79.19369 -0.02641 6383.6856 6381.5566 2.1290 4 b 251.11760 251.11310 0.00450 2012.5193 2012.5553 -0.0361 4 c 329.17043 329.18448 -0.01405 1535.3111 1535.2456 0.0655 5 a 79.16617 79.19730 -0.03112 6383.7747 6381.2658 2.5088 5 b 253.11808 253.12495 -0.00686 1996.6136 1996.5595 0.0541 5 c 331.17492 331.19993 -0.02501 1526.0183 1525.9031 0.1152 6 a 77.85172 77.83315 0.01858 6491.5584 6493.1076 -1.5492 6 b 255.24022 255.24287 -0.00265 1980.0132 1979.9926 0.0206 6 c 331.97069 331.95440 0.01629 1522.3603 1522.4350 -0.0747 7 a 77.86280 77.84077 0.02203 6490.6351 6492.4722 -1.8371 7 b 257.26005 257.27436 -0.01431 1964.4675 1964.3582 0.1093 7 c 333.99526 333.99350 0.00175 1513.1323 1513.1402 -0.0079 Correlation coefficients: 1 2 3 4 5 6 1: R( 5, 3) 1.000 2: R( 8, 5) 0.665 1.000 3: A( 8, 5, 3) -0.273 0.445 1.000 4: A( 6, 5, 3) -0.072 -0.038 0.369 1.000 5: A( 9, 8, 5) -0.822 -0.905 -0.319 -0.159 1.000 6: D(10, 8, 9, 3) 0.126 0.252 -0.048 0.028 -0.031 1.000 ______________________________________________________________________________ Final principal coordinates of parent: ATOM NO. A B C MASS 1 1.287769 -0.326912 -0.511403 0.0000010 2 1.288351 -0.341712 -0.011622 0.0000010 3 0.978159 0.050253 0.000347 78.9183290 4 -0.138883 -0.832989 -0.024507 1.0078252 5 -1.873097 -1.512076 -0.042595 15.9949150 6 -2.318110 -0.656203 -0.016730 1.0078252 7 -2.423894 -2.092339 0.496982 1.0078252 8 -2.365800 1.266411 0.040263 15.9949150 9 -1.509537 1.711261 0.052439 1.0078252 10 -2.930484 1.834048 -0.498387 1.0078252 11 -2.262833 1.734088 -0.103529 0.0000001 12 -2.336129 -1.413647 0.118382 0.0000001 Principal coordinates and estimated uncertainties: ATOM NO. A dA B dB C dC 1 1.28777 0.00012 -0.32691 0.00035 -0.51140 0.00006 2 1.28835 0.00014 -0.34171 0.00040 -0.01162 0.00006 3 0.97816 0.00004 0.05025 0.00026 0.00035 0.00005 4 -0.13888 0.00036 -0.83299 0.00025 -0.02451 0.00019 5 -1.87310 0.00168 -1.51208 0.00050 -0.04259 0.00040 6 -2.31811 0.00323 -0.65620 0.00154 -0.01673 0.00024 7 -2.42389 0.00338 -2.09234 0.00204 0.49698 0.00281 8 -2.36580 0.00119 1.26641 0.00119 0.04026 0.00025 9 -1.50954 0.01624 1.71126 0.03175 0.05244 0.00078 10 -2.93048 0.02041 1.83405 0.02282 -0.49839 0.00290 11 -2.26283 0.01695 1.73409 0.00288 -0.10353 0.00029 12 -2.33613 0.00168 -1.41365 0.00160 0.11838 0.00040 | | | NOTES: 1/ only the uncertainties for those coordinates which are completely defined by the fitted internals should be trusted 2/ the uncertainties are somewhat limited by the linear approximation coord=(d coord/d parameter)*parameter used for evaluation 3/ only the effect of the internals R, A, and D is propagated ______________________________________________________________________________ Terms in I.fitted = I.rigid + eps Ni (I_a)rig (I_b)rig (I_c)rig eps_a eps_b^** eps_c 1 74.86694 244.01601 317.76720 0.00000 0.00000 0.00000 2 74.87184 245.89533 319.65142 0.00000 0.00000 0.00000 3 75.05941 249.32573 323.26896 0.00000 0.00000 0.00000 4 79.19369 251.11310 329.18448 0.00000 0.00000 0.00000 5 79.19730 253.12495 331.19993 0.00000 0.00000 0.00000 6 77.83315 255.24287 331.95440 0.00000 0.00000 0.00000 7 77.84077 257.27436 333.99350 0.00000 0.00000 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. ______________________________________________________________________________