____________________________________________________________________________ | | | STRFIT - General structure fitting program using CART definitions | |____________________________________________________________________________| version 8a.X.2016 Zbigniew KISIEL ______________________________________________________________________________ W: (H2O)2HBr, rm: 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) ! !--------------------- ! ! re 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 1.414470 90.000000 90.000000 1.0078252 5 3 4 2 3.241700 9.490000 180.000000 15.9949150 6 5 3 2 0.957850 91.162772 180.000000 1.0078252 7 5 6 3 0.957850 104.542000 156.577000 1.0078252 8 5 3 2 2.818000 71.656400 180.000000 15.9949150 9 8 5 3 0.957850 94.213313 0.000000 1.0078252 10 8 9 3 0.957850 104.542000 -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: 11 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) = -120.000000 , and at 1 more atom(s): -7 Laurie d_H( 6, 5) = 0.000000 , and at 4 more atom(s): 7 9 10 4 c_a = 0.000000 c_b = c_c = 0.000000 Fixed parameters: ----------------- d_a = 0.000000 d_b = 0.000000 ! ! Rotational constants for the measured W states ! NO OF CONSTANTS IN INPUT: 21 A = 6770.08600 B = 2077.06810 C = 1591.88080 Isotopic species 2: A = 6769.58300 B = 2061.26590 C = 1582.55280 Isotopic species 3: A = 6750.42620 B = 2032.73470 C = 1564.92230 Isotopic species 4: A = 6402.55000 B = 2018.35450 C = 1536.78980 Isotopic species 5: A = 6402.59500 B = 2002.38190 C = 1527.48810 Isotopic species 6: A = 6510.57000 B = 1985.76800 C = 1523.89700 Isotopic species 7: A = 6509.60000 B = 1970.15660 C = 1514.65970 ! ! 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 2.0141022 ! ! 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 = 6883.10610 B = 2087.62395 C = 1613.86435 I.a = 73.42310 I.b = 242.08335 I.c = 313.14838 Isot.species 2: A = 6882.61697 B = 2071.70063 C = 1604.30508 I.a = 73.42832 I.b = 243.94403 I.c = 315.01428 Isot.species 3: A = 6842.16073 B = 2041.16201 C = 1583.77788 I.a = 73.86249 I.b = 247.59378 I.c = 319.09715 Isot.species 4: A = 6503.69745 B = 2028.33808 C = 1557.43090 I.a = 77.70641 I.b = 249.15916 I.c = 324.49530 Isot.species 5: A = 6503.37063 B = 2012.24609 C = 1547.90749 I.a = 77.71032 I.b = 251.15169 I.c = 326.49174 Isot.species 6: A = 6616.02666 B = 1994.25222 C = 1543.44718 I.a = 76.38709 I.b = 253.41780 I.c = 327.43525 Isot.species 7: A = 6615.33193 B = 1978.53899 C = 1533.98088 I.a = 76.39511 I.b = 255.43040 I.c = 329.45587 I.obs, I.obs-calc and derivatives: 74.64883 1.22573 ... 3.130 46.143 -0.386 0.031 0.029 -0.046 6.476 8.569 0.000 243.31364 1.23029 ... 134.501 15.204 4.136 0.035 0.050 -0.047 5.441 0.000 15.559 317.47290 4.32451 ... 137.632 61.309 3.749 0.066 0.078 -0.143 7.101 0.000 17.696 74.65438 1.22606 ... 3.114 46.166 -0.385 0.031 0.029 -0.046 6.475 8.569 0.000 245.17895 1.23492 ... 135.590 15.257 4.164 0.035 0.050 -0.048 5.473 0.000 15.619 319.34417 4.32989 ... 138.705 61.385 3.778 0.066 0.078 -0.144 7.132 0.000 17.749 74.86624 1.00375 ... 2.844 47.172 -0.373 0.041 0.029 -0.047 6.003 8.594 0.001 248.62025 1.02647 ... 138.064 14.251 4.085 0.104 0.049 -0.046 6.369 0.001 15.733 322.94192 3.84477 ... 140.909 61.383 3.712 0.145 0.078 -0.143 7.556 0.000 17.863 78.93402 1.22761 ... 2.473 49.943 -0.337 0.028 0.031 -0.047 6.500 8.813 0.017 250.39160 1.23244 ... 141.577 12.103 4.022 0.036 0.048 -0.046 5.391 0.009 15.761 328.85370 4.35840 ... 144.051 62.010 3.685 0.065 0.078 -0.143 7.046 0.000 18.014 78.93347 1.22315 ... 2.459 49.962 -0.335 0.028 0.031 -0.047 6.499 8.813 0.017 252.38892 1.23723 ... 142.755 12.147 4.051 0.036 0.048 -0.046 5.424 0.010 15.823 330.85627 4.36453 ... 145.215 62.073 3.715 0.065 0.078 -0.143 7.077 0.000 18.069 77.62439 1.23730 ... 4.294 46.902 -0.475 0.033 0.027 -0.046 6.455 8.738 0.018 254.50053 1.08273 ... 137.347 20.015 4.569 0.033 0.051 -0.046 5.376 0.010 15.893 331.63594 4.20069 ... 141.642 66.881 4.093 0.066 0.077 -0.142 6.987 0.000 18.095 77.63595 1.24084 ... 4.272 46.934 -0.474 0.033 0.027 -0.046 6.454 8.739 0.017 256.51718 1.08677 ... 138.514 20.085 4.601 0.033 0.051 -0.047 5.409 0.009 15.957 333.65845 4.20258 ... 142.787 66.982 4.126 0.066 0.077 -0.142 7.020 0.000 18.151 ------------------------------------------------------------------------------ ITERATION 1 ------------------------------------------------------------------------------ Isot.species 1: A = 6795.60195 B = 2075.39744 C = 1590.60051 I.a = 74.36854 I.b = 243.50951 I.c = 317.72843 incr. from c.a = -1.29463 c.b = 0.39326 c.c = 0.44926 r( 6, 5) = 0.95785(rigid) + 0.11402(Laurie) = 1.07187 r( 7, 5) = 0.95785(rigid) + 0.11402(Laurie) = 1.07187 r( 9, 8) = 0.95785(rigid) + 0.11402(Laurie) = 1.07187 r(10, 8) = 0.95785(rigid) + 0.11402(Laurie) = 1.07187 r( 4, 3) = 1.41447(rigid) + 0.11402(Laurie) = 1.52849 Isot.species 2: A = 6795.16068 B = 2059.55985 C = 1581.25791 I.a = 74.37337 I.b = 245.38205 I.c = 319.60568 incr. from c.a = -1.29467 c.b = 0.39477 c.c = 0.45059 r( 6, 5) = 0.95785(rigid) + 0.11401(Laurie) = 1.07186 r( 7, 5) = 0.95785(rigid) + 0.11401(Laurie) = 1.07186 r( 9, 8) = 0.95785(rigid) + 0.11401(Laurie) = 1.07186 r(10, 8) = 0.95785(rigid) + 0.11401(Laurie) = 1.07186 r( 4, 3) = 1.41447(rigid) + 0.11401(Laurie) = 1.52848 Isot.species 3: A = 6764.02182 B = 2031.95585 C = 1563.26730 I.a = 74.71576 I.b = 248.71555 I.c = 323.28381 incr. from c.a = -1.29768 c.b = 0.39744 c.c = 0.45317 r( 6, 5) = 0.95785(rigid) + 0.08101(Laurie) = 1.03886 r( 7, 5) = 0.95785(rigid) + 0.11402(Laurie) = 1.07187 r( 9, 8) = 0.95785(rigid) + 0.11402(Laurie) = 1.07187 r(10, 8) = 0.95785(rigid) + 0.11402(Laurie) = 1.07187 r( 4, 3) = 1.41447(rigid) + 0.11402(Laurie) = 1.52849 Isot.species 4: A = 6422.25148 B = 2017.11053 C = 1535.55077 I.a = 78.69187 I.b = 250.54602 I.c = 329.11905 incr. from c.a = -1.33250 c.b = 0.39873 c.c = 0.45725 r( 6, 5) = 0.95785(rigid) + 0.11401(Laurie) = 1.07186 r( 7, 5) = 0.95785(rigid) + 0.11401(Laurie) = 1.07186 r( 9, 8) = 0.95785(rigid) + 0.11401(Laurie) = 1.07186 r(10, 8) = 0.95785(rigid) + 0.11401(Laurie) = 1.07186 r( 4, 3) = 1.41447(rigid) + 0.11401(Laurie) = 1.52848 Isot.species 5: A = 6421.96310 B = 2001.10242 C = 1526.24029 I.a = 78.69541 I.b = 252.55030 I.c = 331.12676 incr. from c.a = -1.33258 c.b = 0.40031 c.c = 0.45864 r( 6, 5) = 0.95785(rigid) + 0.11400(Laurie) = 1.07185 r( 7, 5) = 0.95785(rigid) + 0.11400(Laurie) = 1.07185 r( 9, 8) = 0.95785(rigid) + 0.11400(Laurie) = 1.07185 r(10, 8) = 0.95785(rigid) + 0.11400(Laurie) = 1.07185 r( 4, 3) = 1.41447(rigid) + 0.11400(Laurie) = 1.52847 Isot.species 6: A = 6537.10137 B = 1983.85740 C = 1522.57143 I.a = 77.30934 I.b = 254.74563 I.c = 331.92466 incr. from c.a = -1.32095 c.b = 0.40204 c.c = 0.45919 r( 6, 5) = 0.95785(rigid) + 0.11401(Laurie) = 1.07186 r( 7, 5) = 0.95785(rigid) + 0.11401(Laurie) = 1.07186 r( 9, 8) = 0.95785(rigid) + 0.11401(Laurie) = 1.07186 r(10, 8) = 0.95785(rigid) + 0.11401(Laurie) = 1.07186 r( 4, 3) = 1.41447(rigid) + 0.11401(Laurie) = 1.52848 Isot.species 7: A = 6536.46296 B = 1968.21601 C = 1513.30780 I.a = 77.31689 I.b = 256.77009 I.c = 333.95652 incr. from c.a = -1.32097 c.b = 0.40364 c.c = 0.46060 r( 6, 5) = 0.95785(rigid) + 0.11400(Laurie) = 1.07185 r( 7, 5) = 0.95785(rigid) + 0.11400(Laurie) = 1.07185 r( 9, 8) = 0.95785(rigid) + 0.11400(Laurie) = 1.07185 r(10, 8) = 0.95785(rigid) + 0.11400(Laurie) = 1.07185 r( 4, 3) = 1.41447(rigid) + 0.11400(Laurie) = 1.52847 I.obs, I.obs-calc and derivatives: 74.64883 0.28029 ... 2.944 46.600 -0.394 0.054 0.021 -0.024 7.532 8.698 0.000 243.31364 -0.19586 ... 134.564 14.974 4.189 0.028 0.087 -0.042 6.994 0.000 15.592 317.47290 -0.25554 ... 137.521 61.974 3.790 0.084 0.107 -0.133 11.889 0.000 17.812 74.65438 0.28101 ... 2.928 46.622 -0.393 0.054 0.021 -0.024 7.531 8.699 0.000 245.17895 -0.20310 ... 135.653 15.027 4.217 0.028 0.087 -0.043 7.039 0.000 15.652 319.34417 -0.26151 ... 138.594 62.049 3.820 0.084 0.108 -0.133 11.932 0.000 17.865 74.86624 0.15048 ... 2.703 47.498 -0.382 0.062 0.022 -0.024 7.066 8.718 0.001 248.62025 -0.09530 ... 137.956 14.127 4.140 0.101 0.085 -0.042 7.714 0.000 15.757 322.94192 -0.34189 ... 140.670 62.032 3.753 0.165 0.106 -0.132 12.136 0.000 17.967 78.93402 0.24215 ... 2.279 50.424 -0.341 0.051 0.023 -0.024 7.583 8.943 0.017 250.39160 -0.15442 ... 141.665 11.837 4.071 0.030 0.083 -0.041 6.906 0.009 15.792 328.85370 -0.26535 ... 143.950 62.687 3.726 0.082 0.106 -0.132 11.827 0.000 18.129 78.93347 0.23806 ... 2.266 50.442 -0.340 0.051 0.024 -0.024 7.581 8.944 0.017 252.38892 -0.16137 ... 142.844 11.881 4.101 0.030 0.084 -0.041 6.950 0.010 15.854 330.85627 -0.27050 ... 145.114 62.749 3.756 0.082 0.107 -0.133 11.870 0.000 18.184 77.62439 0.31505 ... 4.106 47.356 -0.484 0.057 0.019 -0.023 7.493 8.865 0.018 254.50053 -0.24510 ... 137.354 19.767 4.624 0.025 0.087 -0.041 6.901 0.010 15.923 331.63594 -0.28873 ... 141.482 67.524 4.134 0.084 0.105 -0.132 11.736 0.000 18.206 77.63595 0.31906 ... 4.084 47.387 -0.483 0.057 0.019 -0.023 7.491 8.866 0.017 256.51718 -0.25292 ... 138.521 19.837 4.657 0.025 0.088 -0.042 6.948 0.009 15.987 333.65845 -0.29807 ... 142.627 67.625 4.168 0.084 0.106 -0.132 11.781 0.000 18.262 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 1: Chi-squared = 1.3255162749 ALAMDA = 0.10E-03 Constants (value,error,change): R( 5, 3) = 3.24448 +- 0.01468 0.002780 R( 8, 5) = 2.83047 +- 0.02575 0.012466 A( 8, 5, 3) = 71.29494 +- 0.38426 -0.361464 A( 6, 5, 3) = 85.58675 +- 4.27163 -5.576026 A( 9, 8, 5) = 101.08466 +- 32.36219 6.871349 D(10, 8, 9, 3) = -141.43118 +- 16.01382 -21.431179 Laurie d_H( 6, 5) = 0.11397 +- 0.25985 0.113968 c_a = -0.14883 +- 0.18588 -0.148834 c_b = c_c = 0.02522 +- 0.14279 0.025222 ------------------------------------------------------------------------------ ITERATION 2 ------------------------------------------------------------------------------ Isot.species 1: A = 6772.50385 B = 2077.14547 C = 1592.88519 I.a = 74.62218 I.b = 243.30458 I.c = 317.27272 incr. from c.a = -1.70793 c.b = 0.50042 c.c = 0.57152 r( 6, 5) = 0.95785(rigid) + 0.27849(Laurie) = 1.23634 r( 7, 5) = 0.95785(rigid) + 0.27849(Laurie) = 1.23634 r( 9, 8) = 0.95785(rigid) + 0.27849(Laurie) = 1.23634 r(10, 8) = 0.95785(rigid) + 0.27849(Laurie) = 1.23634 r( 4, 3) = 1.41447(rigid) + 0.27849(Laurie) = 1.69296 Isot.species 2: A = 6772.11900 B = 2061.31201 C = 1583.53683 I.a = 74.62642 I.b = 245.17347 I.c = 319.14573 incr. from c.a = -1.70797 c.b = 0.50234 c.c = 0.57320 r( 6, 5) = 0.95785(rigid) + 0.27847(Laurie) = 1.23632 r( 7, 5) = 0.95785(rigid) + 0.27847(Laurie) = 1.23632 r( 9, 8) = 0.95785(rigid) + 0.27847(Laurie) = 1.23632 r(10, 8) = 0.95785(rigid) + 0.27847(Laurie) = 1.23632 r( 4, 3) = 1.41447(rigid) + 0.27847(Laurie) = 1.69294 Isot.species 3: A = 6749.78562 B = 2033.21375 C = 1565.69511 I.a = 74.87334 I.b = 248.56167 I.c = 322.78252 incr. from c.a = -1.71081 c.b = 0.50579 c.c = 0.57646 r( 6, 5) = 0.95785(rigid) + 0.19785(Laurie) = 1.15570 r( 7, 5) = 0.95785(rigid) + 0.27848(Laurie) = 1.23633 r( 9, 8) = 0.95785(rigid) + 0.27848(Laurie) = 1.23633 r(10, 8) = 0.95785(rigid) + 0.27848(Laurie) = 1.23633 r( 4, 3) = 1.41447(rigid) + 0.27848(Laurie) = 1.69295 Isot.species 4: A = 6405.68818 B = 2018.36442 C = 1537.66618 I.a = 78.89535 I.b = 250.39037 I.c = 328.66627 incr. from c.a = -1.75704 c.b = 0.50743 c.c = 0.58170 r( 6, 5) = 0.95785(rigid) + 0.27847(Laurie) = 1.23632 r( 7, 5) = 0.95785(rigid) + 0.27847(Laurie) = 1.23632 r( 9, 8) = 0.95785(rigid) + 0.27847(Laurie) = 1.23632 r(10, 8) = 0.95785(rigid) + 0.27847(Laurie) = 1.23632 r( 4, 3) = 1.41447(rigid) + 0.27847(Laurie) = 1.69294 Isot.species 5: A = 6405.44525 B = 2002.36581 C = 1528.34966 I.a = 78.89834 I.b = 252.39095 I.c = 330.66976 incr. from c.a = -1.75712 c.b = 0.50944 c.c = 0.58347 r( 6, 5) = 0.95785(rigid) + 0.27845(Laurie) = 1.23630 r( 7, 5) = 0.95785(rigid) + 0.27845(Laurie) = 1.23630 r( 9, 8) = 0.95785(rigid) + 0.27845(Laurie) = 1.23630 r(10, 8) = 0.95785(rigid) + 0.27845(Laurie) = 1.23630 r( 4, 3) = 1.41447(rigid) + 0.27845(Laurie) = 1.69292 Isot.species 6: A = 6514.35118 B = 1985.83889 C = 1524.80371 I.a = 77.57933 I.b = 254.49145 I.c = 331.43873 incr. from c.a = -1.74262 c.b = 0.51155 c.c = 0.58415 r( 6, 5) = 0.95785(rigid) + 0.27847(Laurie) = 1.23632 r( 7, 5) = 0.95785(rigid) + 0.27847(Laurie) = 1.23632 r( 9, 8) = 0.95785(rigid) + 0.27847(Laurie) = 1.23632 r(10, 8) = 0.95785(rigid) + 0.27847(Laurie) = 1.23632 r( 4, 3) = 1.41447(rigid) + 0.27847(Laurie) = 1.69294 Isot.species 7: A = 6513.77557 B = 1970.19616 C = 1515.53379 I.a = 77.58619 I.b = 256.51203 I.c = 333.46601 incr. from c.a = -1.74265 c.b = 0.51359 c.c = 0.58593 r( 6, 5) = 0.95785(rigid) + 0.27845(Laurie) = 1.23630 r( 7, 5) = 0.95785(rigid) + 0.27845(Laurie) = 1.23630 r( 9, 8) = 0.95785(rigid) + 0.27845(Laurie) = 1.23630 r(10, 8) = 0.95785(rigid) + 0.27845(Laurie) = 1.23630 r( 4, 3) = 1.41447(rigid) + 0.27845(Laurie) = 1.69292 I.obs, I.obs-calc and derivatives: 74.64883 0.02665 ... 2.636 46.632 -0.375 0.056 0.030 -0.033 8.096 8.737 0.000 243.31364 0.00906 ... 134.451 14.511 4.149 0.038 0.089 -0.037 6.966 0.000 15.582 317.47290 0.20018 ... 137.097 61.647 3.769 0.096 0.118 -0.162 11.383 0.000 17.796 74.65438 0.02796 ... 2.621 46.652 -0.374 0.056 0.030 -0.033 8.095 8.737 0.000 245.17895 0.00549 ... 135.538 14.565 4.178 0.038 0.089 -0.038 7.003 0.000 15.642 319.34417 0.19844 ... 138.169 61.721 3.798 0.096 0.118 -0.163 11.418 0.000 17.849 74.86624 -0.00711 ... 2.426 47.412 -0.364 0.063 0.031 -0.033 7.632 8.751 0.001 248.62025 0.05858 ... 137.777 13.760 4.102 0.117 0.087 -0.037 7.656 0.000 15.749 322.94192 0.15940 ... 140.210 61.682 3.732 0.182 0.117 -0.161 11.603 0.000 17.950 78.93402 0.03867 ... 1.981 50.427 -0.321 0.053 0.033 -0.034 8.122 8.978 0.017 250.39160 0.00123 ... 141.547 11.396 4.030 0.039 0.085 -0.036 6.921 0.009 15.784 328.85370 0.18743 ... 143.528 62.361 3.704 0.095 0.117 -0.162 11.324 0.000 18.113 78.93347 0.03512 ... 1.969 50.444 -0.320 0.053 0.033 -0.034 8.120 8.979 0.017 252.38892 -0.00203 ... 142.723 11.440 4.060 0.040 0.085 -0.037 6.957 0.010 15.846 330.85627 0.18651 ... 144.692 62.422 3.735 0.095 0.118 -0.162 11.359 0.000 18.168 77.62439 0.04506 ... 3.779 47.415 -0.467 0.059 0.027 -0.033 8.081 8.904 0.018 254.50053 0.00909 ... 137.255 19.263 4.586 0.035 0.089 -0.036 6.880 0.010 15.911 331.63594 0.19720 ... 141.056 67.183 4.112 0.096 0.116 -0.161 11.251 0.000 18.189 77.63595 0.04977 ... 3.758 47.445 -0.465 0.059 0.027 -0.033 8.079 8.905 0.017 256.51718 0.00515 ... 138.420 19.334 4.618 0.035 0.090 -0.037 6.918 0.010 15.975 333.65845 0.19244 ... 142.200 67.283 4.146 0.097 0.116 -0.161 11.287 0.000 18.245 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 2: Chi-squared = 0.2631351761 ALAMDA = 0.10E-04 Constants (value,error,change): R( 5, 3) = 3.24445 +- 0.01528 -0.000034 R( 8, 5) = 2.82707 +- 0.02453 -0.003393 A( 8, 5, 3) = 71.24278 +- 0.39414 -0.052152 A( 6, 5, 3) = 84.43801 +- 1.97189 -1.148738 A( 9, 8, 5) = 90.44383 +- 20.35319 -10.640837 D(10, 8, 9, 3) = -136.18262 +- 19.54574 5.248558 Laurie d_H( 6, 5) = 0.27836 +- 0.19556 0.164389 c_a = -0.19549 +- 0.18248 -0.046654 c_b = c_c = 0.03211 +- 0.19360 0.006893 ------------------------------------------------------------------------------ ITERATION 3 ------------------------------------------------------------------------------ Isot.species 1: A = 6768.98903 B = 2076.89812 C = 1592.26287 I.a = 74.66093 I.b = 243.33356 I.c = 317.39672 incr. from c.a = -2.60728 c.b = 0.76273 c.c = 0.87128 r( 6, 5) = 0.95785(rigid) + 0.38250(Laurie) = 1.34035 r( 7, 5) = 0.95785(rigid) + 0.38250(Laurie) = 1.34035 r( 9, 8) = 0.95785(rigid) + 0.38250(Laurie) = 1.34035 r(10, 8) = 0.95785(rigid) + 0.38250(Laurie) = 1.34035 r( 4, 3) = 1.41447(rigid) + 0.38250(Laurie) = 1.79697 Isot.species 2: A = 6768.61545 B = 2061.10151 C = 1582.94213 I.a = 74.66505 I.b = 245.19851 I.c = 319.26563 incr. from c.a = -2.60735 c.b = 0.76565 c.c = 0.87384 r( 6, 5) = 0.95785(rigid) + 0.38247(Laurie) = 1.34032 r( 7, 5) = 0.95785(rigid) + 0.38247(Laurie) = 1.34032 r( 9, 8) = 0.95785(rigid) + 0.38247(Laurie) = 1.34032 r(10, 8) = 0.95785(rigid) + 0.38247(Laurie) = 1.34032 r( 4, 3) = 1.41447(rigid) + 0.38247(Laurie) = 1.79694 Isot.species 3: A = 6750.85309 B = 2032.74442 C = 1565.20017 I.a = 74.86150 I.b = 248.61906 I.c = 322.88459 incr. from c.a = -2.61078 c.b = 0.77098 c.c = 0.87879 r( 6, 5) = 0.95785(rigid) + 0.27174(Laurie) = 1.22959 r( 7, 5) = 0.95785(rigid) + 0.38248(Laurie) = 1.34033 r( 9, 8) = 0.95785(rigid) + 0.38248(Laurie) = 1.34033 r(10, 8) = 0.95785(rigid) + 0.38248(Laurie) = 1.34033 r( 4, 3) = 1.41447(rigid) + 0.38248(Laurie) = 1.79695 Isot.species 4: A = 6403.26089 B = 2018.23232 C = 1537.09370 I.a = 78.92526 I.b = 250.40676 I.c = 328.78868 incr. from c.a = -2.68163 c.b = 0.77340 c.c = 0.88680 r( 6, 5) = 0.95785(rigid) + 0.38247(Laurie) = 1.34032 r( 7, 5) = 0.95785(rigid) + 0.38247(Laurie) = 1.34032 r( 9, 8) = 0.95785(rigid) + 0.38247(Laurie) = 1.34032 r(10, 8) = 0.95785(rigid) + 0.38247(Laurie) = 1.34032 r( 4, 3) = 1.41447(rigid) + 0.38247(Laurie) = 1.79694 Isot.species 5: A = 6403.02793 B = 2002.26944 C = 1527.80438 I.a = 78.92813 I.b = 252.40310 I.c = 330.78777 incr. from c.a = -2.68176 c.b = 0.77647 c.c = 0.88949 r( 6, 5) = 0.95785(rigid) + 0.38244(Laurie) = 1.34029 r( 7, 5) = 0.95785(rigid) + 0.38244(Laurie) = 1.34029 r( 9, 8) = 0.95785(rigid) + 0.38244(Laurie) = 1.34029 r(10, 8) = 0.95785(rigid) + 0.38244(Laurie) = 1.34029 r( 4, 3) = 1.41447(rigid) + 0.38244(Laurie) = 1.79691 Isot.species 6: A = 6510.97856 B = 1985.66618 C = 1524.19786 I.a = 77.61952 I.b = 254.51358 I.c = 331.57048 incr. from c.a = -2.65995 c.b = 0.77969 c.c = 0.89055 r( 6, 5) = 0.95785(rigid) + 0.38247(Laurie) = 1.34032 r( 7, 5) = 0.95785(rigid) + 0.38247(Laurie) = 1.34032 r( 9, 8) = 0.95785(rigid) + 0.38247(Laurie) = 1.34032 r(10, 8) = 0.95785(rigid) + 0.38247(Laurie) = 1.34032 r( 4, 3) = 1.41447(rigid) + 0.38247(Laurie) = 1.79694 Isot.species 7: A = 6510.41345 B = 1970.05826 C = 1514.95511 I.a = 77.62625 I.b = 256.52998 I.c = 333.59339 incr. from c.a = -2.65999 c.b = 0.78279 c.c = 0.89326 r( 6, 5) = 0.95785(rigid) + 0.38244(Laurie) = 1.34029 r( 7, 5) = 0.95785(rigid) + 0.38244(Laurie) = 1.34029 r( 9, 8) = 0.95785(rigid) + 0.38244(Laurie) = 1.34029 r(10, 8) = 0.95785(rigid) + 0.38244(Laurie) = 1.34029 r( 4, 3) = 1.41447(rigid) + 0.38244(Laurie) = 1.79691 I.obs, I.obs-calc and derivatives: 74.64883 -0.01210 ... 2.555 46.450 -0.370 0.055 0.034 -0.039 8.516 8.790 0.000 243.31364 -0.01991 ... 134.107 14.470 4.145 0.045 0.088 -0.039 7.294 0.000 15.575 317.47290 0.07618 ... 136.677 61.686 3.766 0.103 0.121 -0.186 11.229 0.000 17.791 74.65438 -0.01067 ... 2.541 46.470 -0.369 0.055 0.034 -0.039 8.514 8.790 0.000 245.17895 -0.01956 ... 135.192 14.523 4.173 0.046 0.088 -0.039 7.327 0.000 15.634 319.34417 0.07854 ... 137.747 61.760 3.796 0.104 0.121 -0.187 11.261 0.000 17.844 74.86624 0.00473 ... 2.358 47.170 -0.360 0.061 0.035 -0.040 8.051 8.802 0.000 248.62025 0.00119 ... 137.402 13.761 4.098 0.128 0.086 -0.038 7.973 0.000 15.743 322.94192 0.05733 ... 139.770 61.708 3.730 0.193 0.120 -0.185 11.435 0.000 17.945 78.93402 0.00876 ... 1.898 50.244 -0.315 0.052 0.038 -0.040 8.533 9.031 0.017 250.39160 -0.01516 ... 141.211 11.340 4.025 0.047 0.084 -0.037 7.267 0.010 15.776 328.85370 0.06502 ... 143.109 62.403 3.702 0.102 0.121 -0.186 11.168 0.000 18.108 78.93347 0.00534 ... 1.886 50.261 -0.314 0.052 0.038 -0.040 8.532 9.032 0.017 252.38892 -0.01418 ... 142.386 11.384 4.054 0.047 0.084 -0.038 7.300 0.010 15.838 330.85627 0.06849 ... 144.271 62.464 3.733 0.102 0.121 -0.186 11.199 0.000 18.163 77.62439 0.00487 ... 3.704 47.227 -0.462 0.058 0.031 -0.039 8.510 8.958 0.018 254.50053 -0.01305 ... 136.882 19.241 4.583 0.042 0.089 -0.037 7.213 0.010 15.903 331.63594 0.06546 ... 140.619 67.237 4.111 0.103 0.119 -0.184 11.103 0.000 18.185 77.63595 0.00970 ... 3.683 47.257 -0.461 0.058 0.031 -0.039 8.508 8.958 0.017 256.51718 -0.01280 ... 138.045 19.311 4.616 0.043 0.089 -0.038 7.248 0.010 15.967 333.65845 0.06506 ... 141.761 67.337 4.144 0.104 0.119 -0.185 11.136 0.000 18.240 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 3: Chi-squared = 0.0347471462 ALAMDA = 0.10E-05 Constants (value,error,change): R( 5, 3) = 3.24225 +- 0.01151 -0.002197 R( 8, 5) = 2.83398 +- 0.01318 0.006906 A( 8, 5, 3) = 71.16231 +- 0.23240 -0.080470 A( 6, 5, 3) = 83.89972 +- 0.73915 -0.538286 A( 9, 8, 5) = 87.56680 +- 7.97803 -2.877021 D(10, 8, 9, 3) = -131.72243 +- 7.96512 4.460194 Laurie d_H( 6, 5) = 0.38232 +- 0.09607 0.103959 c_a = -0.29661 +- 0.10883 -0.101123 c_b = c_c = 0.04897 +- 0.16604 0.016858 ------------------------------------------------------------------------------ ITERATION 4 ------------------------------------------------------------------------------ Isot.species 1: A = 6768.93094 B = 2076.98826 C = 1591.92359 I.a = 74.66157 I.b = 243.32300 I.c = 317.46436 incr. from c.a = -2.72681 c.b = 0.97618 c.c = 1.11531 r( 6, 5) = 0.95785(rigid) + 0.38845(Laurie) = 1.34630 r( 7, 5) = 0.95785(rigid) + 0.38845(Laurie) = 1.34630 r( 9, 8) = 0.95785(rigid) + 0.38845(Laurie) = 1.34630 r(10, 8) = 0.95785(rigid) + 0.38845(Laurie) = 1.34630 r( 4, 3) = 1.41447(rigid) + 0.38845(Laurie) = 1.80292 Isot.species 2: A = 6768.55707 B = 2061.20029 C = 1582.61315 I.a = 74.66569 I.b = 245.18675 I.c = 319.33199 incr. from c.a = -2.72688 c.b = 0.97992 c.c = 1.11859 r( 6, 5) = 0.95785(rigid) + 0.38842(Laurie) = 1.34627 r( 7, 5) = 0.95785(rigid) + 0.38842(Laurie) = 1.34627 r( 9, 8) = 0.95785(rigid) + 0.38842(Laurie) = 1.34627 r(10, 8) = 0.95785(rigid) + 0.38842(Laurie) = 1.34627 r( 4, 3) = 1.41447(rigid) + 0.38842(Laurie) = 1.80289 Isot.species 3: A = 6750.98774 B = 2032.81957 C = 1564.87650 I.a = 74.86001 I.b = 248.60987 I.c = 322.95137 incr. from c.a = -2.73042 c.b = 0.98674 c.c = 1.12492 r( 6, 5) = 0.95785(rigid) + 0.27597(Laurie) = 1.23382 r( 7, 5) = 0.95785(rigid) + 0.38844(Laurie) = 1.34629 r( 9, 8) = 0.95785(rigid) + 0.38844(Laurie) = 1.34629 r(10, 8) = 0.95785(rigid) + 0.38844(Laurie) = 1.34629 r( 4, 3) = 1.41447(rigid) + 0.38844(Laurie) = 1.80291 Isot.species 4: A = 6403.05121 B = 2018.35525 C = 1536.77061 I.a = 78.92784 I.b = 250.39151 I.c = 328.85780 incr. from c.a = -2.80453 c.b = 0.98983 c.c = 1.13518 r( 6, 5) = 0.95785(rigid) + 0.38842(Laurie) = 1.34627 r( 7, 5) = 0.95785(rigid) + 0.38842(Laurie) = 1.34627 r( 9, 8) = 0.95785(rigid) + 0.38842(Laurie) = 1.34627 r(10, 8) = 0.95785(rigid) + 0.38842(Laurie) = 1.34627 r( 4, 3) = 1.41447(rigid) + 0.38842(Laurie) = 1.80289 Isot.species 5: A = 6402.81790 B = 2002.40058 C = 1527.49152 I.a = 78.93072 I.b = 252.38657 I.c = 330.85553 incr. from c.a = -2.80467 c.b = 0.99376 c.c = 1.13863 r( 6, 5) = 0.95785(rigid) + 0.38840(Laurie) = 1.34625 r( 7, 5) = 0.95785(rigid) + 0.38840(Laurie) = 1.34625 r( 9, 8) = 0.95785(rigid) + 0.38840(Laurie) = 1.34625 r(10, 8) = 0.95785(rigid) + 0.38840(Laurie) = 1.34625 r( 4, 3) = 1.41447(rigid) + 0.38840(Laurie) = 1.80287 Isot.species 6: A = 6510.76764 B = 1985.77844 C = 1523.88394 I.a = 77.62203 I.b = 254.49919 I.c = 331.63878 incr. from c.a = -2.78188 c.b = 0.99789 c.c = 1.13998 r( 6, 5) = 0.95785(rigid) + 0.38842(Laurie) = 1.34627 r( 7, 5) = 0.95785(rigid) + 0.38842(Laurie) = 1.34627 r( 9, 8) = 0.95785(rigid) + 0.38842(Laurie) = 1.34627 r(10, 8) = 0.95785(rigid) + 0.38842(Laurie) = 1.34627 r( 4, 3) = 1.41447(rigid) + 0.38842(Laurie) = 1.80289 Isot.species 7: A = 6510.20224 B = 1970.17871 C = 1514.65131 I.a = 77.62877 I.b = 256.51430 I.c = 333.66030 incr. from c.a = -2.78192 c.b = 1.00186 c.c = 1.14345 r( 6, 5) = 0.95785(rigid) + 0.38840(Laurie) = 1.34625 r( 7, 5) = 0.95785(rigid) + 0.38840(Laurie) = 1.34625 r( 9, 8) = 0.95785(rigid) + 0.38840(Laurie) = 1.34625 r(10, 8) = 0.95785(rigid) + 0.38840(Laurie) = 1.34625 r( 4, 3) = 1.41447(rigid) + 0.38840(Laurie) = 1.80287 I.obs, I.obs-calc and derivatives: 74.64883 -0.01274 ... 2.556 46.435 -0.369 0.054 0.035 -0.040 8.536 8.797 0.000 243.31364 -0.00935 ... 134.049 14.463 4.146 0.046 0.087 -0.039 7.315 0.000 15.567 317.47290 0.00853 ... 136.614 61.716 3.768 0.104 0.121 -0.188 11.196 0.000 17.786 74.65438 -0.01132 ... 2.541 46.456 -0.368 0.054 0.035 -0.040 8.534 8.797 0.000 245.17895 -0.00780 ... 135.133 14.516 4.175 0.046 0.088 -0.039 7.348 0.000 15.627 319.34417 0.01218 ... 137.684 61.790 3.797 0.104 0.121 -0.188 11.227 0.000 17.839 74.86624 0.00623 ... 2.358 47.154 -0.359 0.061 0.035 -0.040 8.071 8.808 0.000 248.62025 0.01038 ... 137.343 13.755 4.099 0.129 0.086 -0.038 7.994 0.000 15.735 322.94192 -0.00945 ... 139.707 61.737 3.731 0.193 0.120 -0.187 11.401 0.000 17.940 78.93402 0.00618 ... 1.896 50.233 -0.314 0.051 0.038 -0.041 8.553 9.038 0.017 250.39160 0.00009 ... 141.158 11.327 4.026 0.047 0.084 -0.037 7.290 0.010 15.769 328.85370 -0.00411 ... 143.047 62.434 3.703 0.102 0.120 -0.187 11.134 0.000 18.103 78.93347 0.00275 ... 1.883 50.250 -0.313 0.051 0.038 -0.041 8.551 9.038 0.017 252.38892 0.00235 ... 142.332 11.371 4.055 0.048 0.084 -0.038 7.322 0.010 15.831 330.85627 0.00074 ... 144.209 62.494 3.734 0.102 0.121 -0.188 11.166 0.000 18.158 77.62439 0.00236 ... 3.708 47.210 -0.462 0.057 0.032 -0.040 8.531 8.965 0.018 254.50053 0.00134 ... 136.812 19.241 4.585 0.043 0.088 -0.037 7.235 0.010 15.896 331.63594 -0.00284 ... 140.551 67.270 4.112 0.104 0.119 -0.186 11.070 0.000 18.180 77.63595 0.00718 ... 3.687 47.239 -0.461 0.057 0.032 -0.040 8.529 8.965 0.017 256.51718 0.00288 ... 137.975 19.311 4.618 0.043 0.089 -0.038 7.269 0.010 15.960 333.65845 -0.00185 ... 141.692 67.370 4.146 0.104 0.119 -0.187 11.103 0.000 18.235 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 4: Chi-squared = 0.0010430366 ALAMDA = 0.10E-06 Constants (value,error,change): R( 5, 3) = 3.24130 +- 0.00264 -0.000946 R( 8, 5) = 2.83574 +- 0.00244 0.001766 A( 8, 5, 3) = 71.13004 +- 0.04660 -0.032271 A( 6, 5, 3) = 83.86793 +- 0.12464 -0.031791 A( 9, 8, 5) = 87.38910 +- 1.44786 -0.177708 D(10, 8, 9, 3) = -131.31130 +- 1.24870 0.411124 Laurie d_H( 6, 5) = 0.38827 +- 0.01830 0.005956 c_a = -0.30997 +- 0.02204 -0.013357 c_b = c_c = 0.06271 +- 0.03919 0.013734 ------------------------------------------------------------------------------ ITERATION 5 ------------------------------------------------------------------------------ Isot.species 1: A = 6768.92653 B = 2076.98688 C = 1591.92114 I.a = 74.66162 I.b = 243.32316 I.c = 317.46485 incr. from c.a = -2.72493 c.b = 0.99982 c.c = 1.14232 r( 6, 5) = 0.95785(rigid) + 0.38823(Laurie) = 1.34608 r( 7, 5) = 0.95785(rigid) + 0.38823(Laurie) = 1.34608 r( 9, 8) = 0.95785(rigid) + 0.38823(Laurie) = 1.34608 r(10, 8) = 0.95785(rigid) + 0.38823(Laurie) = 1.34608 r( 4, 3) = 1.41447(rigid) + 0.38823(Laurie) = 1.80270 Isot.species 2: A = 6768.55257 B = 2061.19968 C = 1582.61123 I.a = 74.66574 I.b = 245.18683 I.c = 319.33238 incr. from c.a = -2.72501 c.b = 1.00365 c.c = 1.14568 r( 6, 5) = 0.95785(rigid) + 0.38820(Laurie) = 1.34605 r( 7, 5) = 0.95785(rigid) + 0.38820(Laurie) = 1.34605 r( 9, 8) = 0.95785(rigid) + 0.38820(Laurie) = 1.34605 r(10, 8) = 0.95785(rigid) + 0.38820(Laurie) = 1.34605 r( 4, 3) = 1.41447(rigid) + 0.38820(Laurie) = 1.80267 Isot.species 3: A = 6750.97284 B = 2032.81948 C = 1564.87442 I.a = 74.86018 I.b = 248.60988 I.c = 322.95180 incr. from c.a = -2.72854 c.b = 1.01063 c.c = 1.15217 r( 6, 5) = 0.95785(rigid) + 0.27582(Laurie) = 1.23367 r( 7, 5) = 0.95785(rigid) + 0.38822(Laurie) = 1.34607 r( 9, 8) = 0.95785(rigid) + 0.38822(Laurie) = 1.34607 r(10, 8) = 0.95785(rigid) + 0.38822(Laurie) = 1.34607 r( 4, 3) = 1.41447(rigid) + 0.38822(Laurie) = 1.80269 Isot.species 4: A = 6403.03976 B = 2018.35544 C = 1536.76833 I.a = 78.92798 I.b = 250.39148 I.c = 328.85829 incr. from c.a = -2.80261 c.b = 1.01380 c.c = 1.16267 r( 6, 5) = 0.95785(rigid) + 0.38820(Laurie) = 1.34605 r( 7, 5) = 0.95785(rigid) + 0.38820(Laurie) = 1.34605 r( 9, 8) = 0.95785(rigid) + 0.38820(Laurie) = 1.34605 r(10, 8) = 0.95785(rigid) + 0.38820(Laurie) = 1.34605 r( 4, 3) = 1.41447(rigid) + 0.38820(Laurie) = 1.80267 Isot.species 5: A = 6402.80633 B = 2002.40154 C = 1527.48976 I.a = 78.93086 I.b = 252.38645 I.c = 330.85591 incr. from c.a = -2.80275 c.b = 1.01782 c.c = 1.16621 r( 6, 5) = 0.95785(rigid) + 0.38817(Laurie) = 1.34602 r( 7, 5) = 0.95785(rigid) + 0.38817(Laurie) = 1.34602 r( 9, 8) = 0.95785(rigid) + 0.38817(Laurie) = 1.34602 r(10, 8) = 0.95785(rigid) + 0.38817(Laurie) = 1.34602 r( 4, 3) = 1.41447(rigid) + 0.38817(Laurie) = 1.80264 Isot.species 6: A = 6510.74612 B = 1985.77869 C = 1523.88148 I.a = 77.62229 I.b = 254.49916 I.c = 331.63931 incr. from c.a = -2.77997 c.b = 1.02205 c.c = 1.16759 r( 6, 5) = 0.95785(rigid) + 0.38820(Laurie) = 1.34605 r( 7, 5) = 0.95785(rigid) + 0.38820(Laurie) = 1.34605 r( 9, 8) = 0.95785(rigid) + 0.38820(Laurie) = 1.34605 r(10, 8) = 0.95785(rigid) + 0.38820(Laurie) = 1.34605 r( 4, 3) = 1.41447(rigid) + 0.38820(Laurie) = 1.80267 Isot.species 7: A = 6510.18066 B = 1970.17969 C = 1514.64937 I.a = 77.62903 I.b = 256.51417 I.c = 333.66073 incr. from c.a = -2.78002 c.b = 1.02612 c.c = 1.17115 r( 6, 5) = 0.95785(rigid) + 0.38817(Laurie) = 1.34602 r( 7, 5) = 0.95785(rigid) + 0.38817(Laurie) = 1.34602 r( 9, 8) = 0.95785(rigid) + 0.38817(Laurie) = 1.34602 r(10, 8) = 0.95785(rigid) + 0.38817(Laurie) = 1.34602 r( 4, 3) = 1.41447(rigid) + 0.38817(Laurie) = 1.80264 I.obs, I.obs-calc and derivatives: 74.64883 -0.01279 ... 2.557 46.435 -0.369 0.054 0.035 -0.040 8.534 8.797 0.000 243.31364 -0.00952 ... 134.047 14.463 4.146 0.046 0.087 -0.039 7.312 0.000 15.567 317.47290 0.00804 ... 136.613 61.717 3.768 0.104 0.121 -0.188 11.188 0.000 17.785 74.65438 -0.01137 ... 2.542 46.455 -0.368 0.054 0.035 -0.040 8.532 8.797 0.000 245.17895 -0.00788 ... 135.132 14.516 4.175 0.046 0.088 -0.039 7.345 0.000 15.626 319.34417 0.01179 ... 137.683 61.791 3.797 0.104 0.121 -0.188 11.220 0.000 17.838 74.86624 0.00606 ... 2.359 47.154 -0.359 0.061 0.035 -0.040 8.069 8.808 0.000 248.62025 0.01037 ... 137.342 13.754 4.099 0.129 0.086 -0.038 7.991 0.000 15.735 322.94192 -0.00988 ... 139.706 61.738 3.731 0.193 0.120 -0.187 11.394 0.000 17.939 78.93402 0.00604 ... 1.896 50.233 -0.314 0.051 0.038 -0.041 8.551 9.038 0.017 250.39160 0.00012 ... 141.157 11.327 4.026 0.047 0.083 -0.037 7.287 0.010 15.768 328.85370 -0.00459 ... 143.046 62.435 3.703 0.102 0.120 -0.187 11.127 0.000 18.102 78.93347 0.00261 ... 1.884 50.250 -0.313 0.051 0.038 -0.041 8.549 9.038 0.017 252.38892 0.00248 ... 142.331 11.370 4.055 0.048 0.084 -0.038 7.319 0.010 15.830 330.85627 0.00036 ... 144.207 62.495 3.734 0.102 0.121 -0.188 11.158 0.000 18.157 77.62439 0.00210 ... 3.709 47.209 -0.462 0.057 0.032 -0.040 8.529 8.965 0.018 254.50053 0.00137 ... 136.811 19.241 4.585 0.043 0.088 -0.037 7.232 0.010 15.895 331.63594 -0.00338 ... 140.549 67.271 4.112 0.104 0.119 -0.186 11.063 0.000 18.179 77.63595 0.00692 ... 3.688 47.239 -0.461 0.057 0.032 -0.040 8.527 8.965 0.017 256.51718 0.00301 ... 137.973 19.311 4.618 0.043 0.089 -0.038 7.266 0.010 15.959 333.65845 -0.00228 ... 141.691 67.371 4.146 0.104 0.119 -0.187 11.095 0.000 18.234 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 5: Chi-squared = 0.0010413491 ALAMDA = 0.10E-07 Constants (value,error,change): R( 5, 3) = 3.24121 +- 0.00275 -0.000098 R( 8, 5) = 2.83578 +- 0.00245 0.000037 A( 8, 5, 3) = 71.12861 +- 0.04760 -0.001436 A( 6, 5, 3) = 83.86762 +- 0.12444 -0.000307 A( 9, 8, 5) = 87.36020 +- 1.46749 -0.028895 D(10, 8, 9, 3) = -131.28956 +- 1.24470 0.021740 Laurie d_H( 6, 5) = 0.38805 +- 0.01853 -0.000222 c_a = -0.30976 +- 0.02238 0.000209 c_b = c_c = 0.06423 +- 0.04100 0.001521 ------------------------------------------------------------------------------ ITERATION 6 ------------------------------------------------------------------------------ Isot.species 1: A = 6768.92661 B = 2076.98687 C = 1591.92115 I.a = 74.66162 I.b = 243.32316 I.c = 317.46485 incr. from c.a = -2.72491 c.b = 1.00013 c.c = 1.14268 r( 6, 5) = 0.95785(rigid) + 0.38823(Laurie) = 1.34608 r( 7, 5) = 0.95785(rigid) + 0.38823(Laurie) = 1.34608 r( 9, 8) = 0.95785(rigid) + 0.38823(Laurie) = 1.34608 r(10, 8) = 0.95785(rigid) + 0.38823(Laurie) = 1.34608 r( 4, 3) = 1.41447(rigid) + 0.38823(Laurie) = 1.80270 Isot.species 2: A = 6768.55265 B = 2061.19968 C = 1582.61124 I.a = 74.66574 I.b = 245.18683 I.c = 319.33238 incr. from c.a = -2.72499 c.b = 1.00396 c.c = 1.14604 r( 6, 5) = 0.95785(rigid) + 0.38820(Laurie) = 1.34605 r( 7, 5) = 0.95785(rigid) + 0.38820(Laurie) = 1.34605 r( 9, 8) = 0.95785(rigid) + 0.38820(Laurie) = 1.34605 r(10, 8) = 0.95785(rigid) + 0.38820(Laurie) = 1.34605 r( 4, 3) = 1.41447(rigid) + 0.38820(Laurie) = 1.80267 Isot.species 3: A = 6750.97284 B = 2032.81949 C = 1564.87443 I.a = 74.86018 I.b = 248.60988 I.c = 322.95180 incr. from c.a = -2.72853 c.b = 1.01095 c.c = 1.15253 r( 6, 5) = 0.95785(rigid) + 0.27581(Laurie) = 1.23366 r( 7, 5) = 0.95785(rigid) + 0.38821(Laurie) = 1.34606 r( 9, 8) = 0.95785(rigid) + 0.38821(Laurie) = 1.34606 r(10, 8) = 0.95785(rigid) + 0.38821(Laurie) = 1.34606 r( 4, 3) = 1.41447(rigid) + 0.38821(Laurie) = 1.80268 Isot.species 4: A = 6403.03978 B = 2018.35545 C = 1536.76834 I.a = 78.92798 I.b = 250.39148 I.c = 328.85829 incr. from c.a = -2.80259 c.b = 1.01412 c.c = 1.16304 r( 6, 5) = 0.95785(rigid) + 0.38820(Laurie) = 1.34605 r( 7, 5) = 0.95785(rigid) + 0.38820(Laurie) = 1.34605 r( 9, 8) = 0.95785(rigid) + 0.38820(Laurie) = 1.34605 r(10, 8) = 0.95785(rigid) + 0.38820(Laurie) = 1.34605 r( 4, 3) = 1.41447(rigid) + 0.38820(Laurie) = 1.80267 Isot.species 5: A = 6402.80635 B = 2002.40156 C = 1527.48977 I.a = 78.93086 I.b = 252.38644 I.c = 330.85590 incr. from c.a = -2.80273 c.b = 1.01814 c.c = 1.16657 r( 6, 5) = 0.95785(rigid) + 0.38817(Laurie) = 1.34602 r( 7, 5) = 0.95785(rigid) + 0.38817(Laurie) = 1.34602 r( 9, 8) = 0.95785(rigid) + 0.38817(Laurie) = 1.34602 r(10, 8) = 0.95785(rigid) + 0.38817(Laurie) = 1.34602 r( 4, 3) = 1.41447(rigid) + 0.38817(Laurie) = 1.80264 Isot.species 6: A = 6510.74594 B = 1985.77870 C = 1523.88148 I.a = 77.62229 I.b = 254.49916 I.c = 331.63931 incr. from c.a = -2.77995 c.b = 1.02238 c.c = 1.16796 r( 6, 5) = 0.95785(rigid) + 0.38820(Laurie) = 1.34605 r( 7, 5) = 0.95785(rigid) + 0.38820(Laurie) = 1.34605 r( 9, 8) = 0.95785(rigid) + 0.38820(Laurie) = 1.34605 r(10, 8) = 0.95785(rigid) + 0.38820(Laurie) = 1.34605 r( 4, 3) = 1.41447(rigid) + 0.38820(Laurie) = 1.80267 Isot.species 7: A = 6510.18048 B = 1970.17972 C = 1514.64938 I.a = 77.62903 I.b = 256.51417 I.c = 333.66073 incr. from c.a = -2.78000 c.b = 1.02644 c.c = 1.17152 r( 6, 5) = 0.95785(rigid) + 0.38817(Laurie) = 1.34602 r( 7, 5) = 0.95785(rigid) + 0.38817(Laurie) = 1.34602 r( 9, 8) = 0.95785(rigid) + 0.38817(Laurie) = 1.34602 r(10, 8) = 0.95785(rigid) + 0.38817(Laurie) = 1.34602 r( 4, 3) = 1.41447(rigid) + 0.38817(Laurie) = 1.80264 I.obs, I.obs-calc and derivatives: 74.64883 -0.01279 ... 2.557 46.435 -0.369 0.054 0.035 -0.040 8.534 8.797 0.000 243.31364 -0.00952 ... 134.047 14.463 4.146 0.046 0.087 -0.039 7.312 0.000 15.567 317.47290 0.00805 ... 136.613 61.717 3.768 0.104 0.121 -0.188 11.188 0.000 17.785 74.65438 -0.01136 ... 2.542 46.455 -0.368 0.054 0.035 -0.040 8.532 8.797 0.000 245.17895 -0.00788 ... 135.132 14.516 4.175 0.046 0.088 -0.039 7.345 0.000 15.626 319.34417 0.01179 ... 137.683 61.791 3.797 0.104 0.121 -0.188 11.220 0.000 17.838 74.86624 0.00606 ... 2.359 47.154 -0.359 0.061 0.035 -0.040 8.069 8.808 0.000 248.62025 0.01037 ... 137.342 13.754 4.099 0.129 0.086 -0.038 7.991 0.000 15.735 322.94192 -0.00988 ... 139.706 61.738 3.731 0.193 0.120 -0.187 11.394 0.000 17.939 78.93402 0.00604 ... 1.896 50.233 -0.314 0.051 0.038 -0.041 8.551 9.038 0.017 250.39160 0.00012 ... 141.157 11.327 4.026 0.047 0.083 -0.037 7.287 0.010 15.768 328.85370 -0.00459 ... 143.046 62.435 3.703 0.102 0.120 -0.187 11.127 0.000 18.102 78.93347 0.00261 ... 1.884 50.250 -0.313 0.051 0.038 -0.041 8.549 9.038 0.017 252.38892 0.00248 ... 142.331 11.370 4.055 0.048 0.084 -0.038 7.319 0.010 15.830 330.85627 0.00036 ... 144.207 62.495 3.734 0.102 0.121 -0.188 11.158 0.000 18.157 77.62439 0.00210 ... 3.709 47.209 -0.462 0.057 0.032 -0.040 8.529 8.965 0.018 254.50053 0.00137 ... 136.811 19.241 4.585 0.043 0.088 -0.037 7.232 0.010 15.895 331.63594 -0.00338 ... 140.549 67.271 4.112 0.104 0.119 -0.186 11.063 0.000 18.179 77.63595 0.00692 ... 3.688 47.239 -0.461 0.057 0.032 -0.040 8.527 8.965 0.017 256.51718 0.00301 ... 137.973 19.311 4.618 0.043 0.089 -0.038 7.266 0.010 15.959 333.65845 -0.00227 ... 141.690 67.371 4.146 0.104 0.119 -0.187 11.095 0.000 18.234 ______________________________________________________________________________ after: 6 iterations, ALAMDA= 0.10E-08 FINAL RESULTS OF LEAST SQUARES FIT: R( 5, 3) = 3.241204 +- 0.002766 R( 8, 5) = 2.835782 +- 0.002451 A( 8, 5, 3) = 71.128588 +- 0.047733 A( 6, 5, 3) = 83.867614 +- 0.124476 A( 9, 8, 5) = 87.359668 +- 1.469861 D(10, 8, 9, 3) = -131.289229 +- 1.245831 and at atom -7 Laurie d_H( 6, 5) = 0.388048 +- 0.018563 and at atom 7 9 10 4 c_a = -0.309756 +- 0.022409 c_b = c_c = 0.064248 +- 0.041210 d_a = [ 0.000000 ] FIXED d_b = [ 0.000000 ] FIXED Chi-squared = 0.0010413491 Deviation of fit = 0.009316 Ni Axis Iobs Icalc Io-c Bobs Bcalc Bo-c 1 a 74.64883 74.66162 -0.01279 6770.0860 6768.9266 1.1594 1 b 243.31364 243.32316 -0.00952 2077.0681 2076.9869 0.0812 1 c 317.47290 317.46485 0.00805 1591.8808 1591.9211 -0.0403 2 a 74.65438 74.66574 -0.01136 6769.5830 6768.5527 1.0303 2 b 245.17895 245.18683 -0.00788 2061.2659 2061.1997 0.0662 2 c 319.34417 319.33238 0.01179 1582.5528 1582.6112 -0.0584 3 a 74.86624 74.86018 0.00606 6750.4262 6750.9728 -0.5466 3 b 248.62025 248.60988 0.01037 2032.7347 2032.8195 -0.0848 3 c 322.94192 322.95180 -0.00988 1564.9223 1564.8744 0.0479 4 a 78.93402 78.92798 0.00604 6402.5500 6403.0398 -0.4898 4 b 250.39160 250.39148 0.00012 2018.3545 2018.3555 -0.0010 4 c 328.85370 328.85829 -0.00459 1536.7898 1536.7683 0.0215 5 a 78.93347 78.93086 0.00261 6402.5950 6402.8063 -0.2113 5 b 252.38892 252.38644 0.00248 2002.3819 2002.4016 -0.0197 5 c 330.85627 330.85590 0.00036 1527.4881 1527.4898 -0.0017 6 a 77.62439 77.62229 0.00210 6510.5700 6510.7459 -0.1759 6 b 254.50053 254.49916 0.00137 1985.7680 1985.7787 -0.0107 6 c 331.63594 331.63931 -0.00338 1523.8970 1523.8815 0.0155 7 a 77.63595 77.62903 0.00692 6509.6000 6510.1805 -0.5805 7 b 256.51718 256.51417 0.00301 1970.1566 1970.1797 -0.0231 7 c 333.65845 333.66073 -0.00227 1514.6597 1514.6494 0.0103 Correlation coefficients: 1 2 3 4 5 6 7 8 1: R( 5, 3) 1.000 2: R( 8, 5) -0.070 1.000 3: A( 8, 5, 3) 0.549 -0.805 1.000 4: A( 6, 5, 3) -0.002 -0.251 0.177 1.000 5: A( 9, 8, 5) 0.550 0.210 0.012 0.029 1.000 6: D(10, 8, 9, 3) -0.248 0.953 -0.875 -0.355 0.190 1.000 7: Laurie d_H( 6, 5) 0.392 0.201 0.140 -0.668 0.104 0.264 1.000 8: c_a -0.456 -0.623 0.206 0.558 -0.433 -0.624 -0.843 1.000 9: c_b = c_c -0.962 0.225 -0.686 0.059 -0.542 0.348 -0.490 0.449 9 9: c_b = c_c 1.000 ______________________________________________________________________________ Final principal coordinates of parent: ATOM NO. A B C MASS 1 1.279428 -0.323436 -0.513585 0.0000010 2 1.279925 -0.341929 -0.013928 0.0000010 3 0.969741 0.049947 0.000885 78.9183290 4 -0.139643 -0.826985 -0.030469 1.0078252 5 -1.869101 -1.513176 -0.054147 15.9949150 6 -2.239059 -0.630274 -0.021102 1.0078252 7 -2.339839 -1.996789 0.625559 1.0078252 8 -2.360631 1.277754 0.049638 15.9949150 9 -1.410634 1.400098 0.053222 1.0078252 10 -2.678033 1.879167 -0.624924 1.0078252 11 -2.104589 1.682776 -0.093186 0.0000001 12 -2.322050 -1.378029 0.108866 0.0000001 Principal coordinates and estimated uncertainties: ATOM NO. A dA B dB C dC 1 1.27943 0.00095 -0.32344 0.00064 -0.51359 0.00023 2 1.27992 0.00095 -0.34193 0.00040 -0.01393 0.00024 3 0.96974 0.00115 0.04995 0.00019 0.00088 0.00005 4 -0.13964 0.00078 -0.82699 0.00063 -0.03047 0.00044 5 -1.86910 0.00210 -1.51318 0.00147 -0.05415 0.00072 6 -2.23906 0.00250 -0.63027 0.00170 -0.02110 0.00026 7 -2.33984 0.01516 -1.99679 0.00398 0.62556 0.01259 8 -2.36063 0.00220 1.27775 0.00122 0.04964 0.00083 9 -1.41063 0.00456 1.40010 0.02411 0.05322 0.00128 10 -2.67803 0.01581 1.87917 0.01704 -0.62492 0.01275 11 -2.10459 0.01141 1.68278 0.00637 -0.09319 0.00108 12 -2.32205 0.00206 -1.37803 0.00183 0.10887 0.00063 | | | 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 74.45569 239.92842 312.62694 0.20593 3.39474 4.83791 2 74.46053 241.77553 314.47890 0.20521 3.41130 4.85348 3 74.84077 244.94196 318.02470 0.01941 3.66792 4.92710 4 78.78764 247.00161 324.02150 0.14034 3.38988 4.83679 5 78.79114 248.97995 326.00334 0.13972 3.40650 4.85257 6 77.47334 251.11575 326.82302 0.14895 3.38341 4.81630 7 77.48100 253.11324 328.82817 0.14803 3.40092 4.83255 ** 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. ______________________________________________________________________________