*** SpinWorks simulation output, build 2007/02/22 *** time: 17:18:27 date: 03/28/08 *** Reading spin system from: C:\nmrdata\odcb\2\spin_system *** Options: Opimize shifts and couplings? = 1 Ignore bad transitions? = 1 Auto assign observed peaks? = 1 Maximum number of iterations? = 30 RMS convergence limit = 0.020 RMS below this for autoassign = 0.250 Trans. freq. this * RMS ignored = 2.400 Groups and chemical shifts: # name shift spins species spin sym 1 Ho 2198.000 1 1 1 2 2 Hm 2262.000 1 1 1 2 Scalar coupling constants: j[ 1, 1] = j[Ho,Ho] = 0.300000 j[ 1, 2] = j[Ho,Hm] = 9.000000 j[ 2, 1] = j[Hm,Ho] = 3.000000 j[ 2, 2] = j[Hm,Hm] = 9.000000 Dipolar coupling constants: Paramaters to vary: # param. range low range hi 1 v[1] 1636.519 2767.469 2 v[2] 1683.000 2850.000 3 j[1][1] 0.225 0.375 4 j[1][2] 6.750 11.250 5 j[2][1] 2.250 3.750 6 j[2][2] 6.750 11.250 Parameter map: 0 0 0 0 1 1 0 0 2 2 0 0 3 1 1 0 4 1 2 0 5 2 1 0 6 2 2 0 Reading assigned transitions 24 assigned transitions read Observed transitions read = 24 Total asigned line numbers = 24 Basis functions generated, transition information: Species 1, up to 28 transitions, intensity 32 Total size of U3 matrix = 38 double words Total sixe of E3 matrix = 16 double words line obs. freq. calc. freq diff. 1 2205.465 2203.442 2.022 2 2269.415 2268.558 0.857 3 2205.671 2203.834 1.837 5 2263.458 2261.754 1.704 6 2199.509 2196.639 2.870 7 2273.578 2272.699 0.879 8 2209.626 2207.584 2.042 10 2269.232 2268.128 1.104 11 2259.617 2256.166 3.450 12 2201.829 2198.246 3.583 13 2191.709 2187.301 4.408 16 2265.771 2263.361 2.410 17 2255.653 2252.416 3.237 18 2196.048 2191.872 4.176 19 2259.814 2256.558 3.256 20 2195.871 2191.442 4.428 21 2263.134 2261.189 1.944 22 2192.451 2188.242 4.208 23 2272.838 2271.758 1.080 24 2202.155 2198.811 3.344 25 2209.269 2207.472 1.797 26 2199.564 2196.904 2.660 27 2265.715 2263.096 2.619 28 2256.009 2252.528 3.481 Largest absolute difference = 4.428 Total assigned intensity = 32.000 RMS deviation of transitions = 3.30606 *** Ignored 0 transitions *** Transitions now assigned = 24 *** Iteration # 1, new parameters are: v[1] = v[Ho] 2201.138 change: 3.1385 v[2] = v[Hm] 2264.145 change: 2.1448 j[1][1] = j[Ho][Ho] 0.331 change: 0.0306 j[1][2] = j[Ho][Hm] 8.214 change: -0.7860 j[2][1] = j[Hm][Ho] 1.395 change: -1.6049 j[2][2] = j[Hm][Hm] 7.462 change: -1.5380 Largest absolute difference = 0.197 Total assigned intensity = 32.000 RMS deviation of transitions = 0.13725 Fractional change of RMS = -0.95849 *** Ignored 0 transitions *** Transitions now assigned = 24 *** Iteration # 2, new parameters are: v[1] = v[Ho] 2201.031 change: -0.1078 v[2] = v[Hm] 2264.253 change: 0.1078 j[1][1] = j[Ho][Ho] 0.329 change: -0.0017 j[1][2] = j[Ho][Hm] 8.051 change: -0.1630 j[2][1] = j[Hm][Ho] 1.552 change: 0.1567 j[2][2] = j[Hm][Hm] 7.485 change: 0.0228 Largest absolute difference = 0.024 Total assigned intensity = 32.000 RMS deviation of transitions = 0.01779 Fractional change of RMS = -0.87041 *** Convergence achieved (RMS Limit) *** After final iteration: *** current iteration count = 2 *** transitions now assigned = 24 *** current RMS = 0.017786 *** Final parameters after 2 iterations are: v[1] = v[Ho] 2201.031 Hz. +/- 0.0052 Hz. v[2] = v[Hm] 2264.253 Hz. +/- 0.0052 Hz. j[1][1] = j[Ho][Ho] 0.329 Hz. +/- 0.0069 Hz. j[1][2] = j[Ho][Hm] 8.051 Hz. +/- 0.0165 Hz. j[2][1] = j[Hm][Ho] 1.552 Hz. +/- 0.0038 Hz. j[2][2] = j[Hm][Hm] 7.485 Hz. +/- 0.0087 Hz. *** Parameter correlation coefficients: 1 1.000 2 -0.020 1.000 3 0.003 -0.003 1.000 4 -0.001 0.001 -0.007 1.000 5 0.094 -0.094 0.032 -0.011 1.000 6 -0.057 0.057 -0.022 0.002 -0.611 1.000 Transitions for isotopic species 1 13 2191.709 2191.725 -0.016 0.17571 22 2192.451 2192.470 -0.019 0.20105 20 2195.871 2195.867 0.004 1.69967 18 2196.048 2196.054 -0.006 1.71305 6 2199.509 2199.528 -0.019 1.67837 26 2199.564 2199.587 -0.024 1.65792 12 2201.829 2201.808 0.021 1.80026 24 2202.155 2202.136 0.018 1.79895 1 2205.465 2205.469 -0.005 2.30033 3 2205.671 2205.667 0.004 2.32436 25 2209.269 2209.254 0.015 0.34208 8 2209.626 2209.611 0.015 0.30824 17 2255.653 2255.672 -0.019 0.30824 28 2256.009 2256.029 -0.020 0.34208 11 2259.617 2259.616 0.001 2.32436 19 2259.814 2259.814 0.000 2.30033 21 2263.134 2263.147 -0.013 1.79895 5 2263.458 2263.475 -0.017 1.80026 27 2265.715 2265.696 0.019 1.65792 16 2265.771 2265.755 0.015 1.67837 10 2269.232 2269.229 0.002 1.71305 2 2269.415 2269.417 -0.002 1.69967 23 2272.838 2272.814 0.024 0.20105 7 2273.578 2273.558 0.020 0.17571 *** 24 transitions for species 1 written to plot file RMS deviation of 24 peaks grouped within 0.050 Hz = 0.01779 Hz *** Simulation normal exit *** Calculation time = 0 seconds