# Supplementary Material (ESI) for Physical Chemistry Chemical Physics # This journal is (c) The Owner Societies 2010 # Full list of dipolar couplings for a single primitive unit cell of # thymol under periodic boundary conditions (using the minimum image # convention). # For each pair, the internuclear distance r and # D = - \mu_0 \hbar \gamma^2 / (4 \pi \r_{ij}^3) are given, # along with a triplet of Euler angles that describes the # orientation of the internuclear vector in an arbitrary frame # of reference. # Atoms are numbered according to the cif file of CSD entry code IPMEPL. i j r (A) D (kHz) Orientation (degree) 2 1 4.218 -1.601 0.00 46.91 190.85 3 1 4.886 -1.030 0.00 46.89 232.11 3 2 2.429 -8.379 0.00 79.13 290.48 4 1 4.577 -1.253 0.00 69.13 280.62 4 2 5.407 -0.760 0.00 103.38 316.46 4 3 3.704 -2.363 0.00 117.47 335.01 5 1 5.030 -0.944 0.00 84.52 255.70 5 2 5.217 -0.846 0.00 117.40 292.72 5 3 3.638 -2.495 0.00 141.80 295.09 5 4 2.418 -8.502 0.00 118.41 197.76 6 1 5.724 -0.641 0.00 68.36 248.33 6 2 4.557 -1.270 0.00 99.74 283.66 6 3 2.468 -7.986 0.00 119.85 276.06 6 4 2.891 -4.972 0.00 80.44 195.06 6 5 1.788 -21.010 0.00 24.23 187.19 7 1 6.091 -0.532 0.00 74.14 117.92 7 2 6.121 -0.524 0.00 101.47 292.58 7 3 3.985 -1.898 0.00 114.86 293.97 7 4 2.439 -8.278 0.00 89.21 231.75 7 5 1.809 -20.306 0.00 49.11 292.13 7 6 1.768 -21.748 0.00 104.64 316.62 8 1 5.443 -0.745 0.00 45.59 281.80 8 2 5.085 -0.914 0.00 79.50 319.82 8 3 3.180 -3.734 0.00 81.52 341.64 8 4 2.214 -11.069 0.00 10.35 89.04 8 5 4.037 -1.825 0.00 34.47 27.25 8 6 3.434 -2.966 0.00 60.37 22.42 8 7 3.500 -2.802 0.00 52.21 56.75 9 1 7.181 -0.324 0.00 58.39 106.35 9 2 5.945 -0.572 0.00 81.46 304.45 9 3 3.635 -2.501 0.00 83.29 313.63 9 4 2.508 -7.619 0.00 31.71 248.27 9 5 3.671 -2.428 0.00 26.56 339.47 9 6 2.845 -5.214 0.00 54.49 347.94 9 7 2.435 -8.317 0.00 30.44 34.06 9 8 1.696 -24.604 0.00 91.51 253.04 10 1 5.990 -0.559 0.00 47.40 259.38 10 2 4.512 -1.308 0.00 74.94 300.52 10 3 2.172 -11.730 0.00 70.78 312.23 10 4 2.907 -4.888 0.00 33.53 184.64 10 5 3.636 -2.498 0.00 10.62 50.74 10 6 2.340 -9.371 0.00 33.86 27.93 10 7 2.985 -4.517 0.00 36.80 92.91 10 8 1.709 -24.045 0.00 81.74 198.17 10 9 1.588 -30.016 0.00 79.46 135.47 11 1 3.585 -2.607 0.00 69.96 154.90 11 2 2.602 -6.822 0.00 129.45 90.71 11 3 4.817 -1.075 0.00 115.99 101.45 11 4 5.961 -0.567 0.00 93.87 252.22 11 5 5.075 -0.919 0.00 81.52 272.38 11 6 5.089 -0.912 0.00 99.98 280.77 11 7 3.786 -2.213 0.00 96.61 265.33 11 8 6.989 -0.352 0.00 111.66 126.30 11 9 5.282 -0.815 0.00 118.68 253.34 11 10 6.217 -0.500 0.00 117.03 267.77 12 1 2.521 -7.493 0.00 87.72 146.12 12 2 3.542 -2.704 0.00 141.74 64.81 12 3 5.320 -0.798 0.00 127.50 88.66 12 4 5.952 -0.570 0.00 104.90 261.42 12 5 5.186 -0.861 0.00 94.20 283.04 12 6 5.666 -0.660 0.00 110.78 290.96 12 7 4.136 -1.698 0.00 112.22 279.81 12 8 7.179 -0.325 0.00 121.10 261.91 12 9 5.786 -0.620 0.00 129.28 265.26 12 10 6.861 -0.372 0.00 125.19 277.61 12 11 1.480 -37.029 0.00 139.64 358.56 13 1 3.020 -4.361 0.00 58.57 127.02 13 2 3.291 -3.369 0.00 113.39 60.81 13 3 5.221 -0.844 0.00 109.75 82.53 13 4 5.046 -0.935 0.00 90.63 266.39 13 5 4.832 -1.064 0.00 76.91 291.26 13 6 4.966 -0.981 0.00 96.20 299.55 13 7 3.341 -3.221 0.00 91.53 290.91 13 8 5.883 -0.590 0.00 112.31 266.58 13 9 4.398 -1.412 0.00 119.85 272.55 13 10 5.644 -0.668 0.00 116.06 284.65 13 11 1.661 -26.205 0.00 77.97 22.76 13 12 1.700 -24.439 0.00 29.88 50.40 14 1 2.219 -10.997 0.00 102.80 306.69 14 2 5.599 -0.684 0.00 127.04 345.02 14 3 5.289 -0.812 0.00 136.41 17.23 14 4 3.294 -3.360 0.00 130.10 78.45 14 5 4.130 -1.705 0.00 103.61 50.95 14 6 5.261 -0.825 0.00 119.64 44.57 14 7 5.284 -0.814 0.00 114.07 65.32 14 8 4.798 -1.087 0.00 153.65 76.48 14 9 5.721 -0.642 0.00 138.06 74.96 14 10 5.643 -0.668 0.00 143.66 50.99 14 11 5.641 -0.669 0.00 107.75 323.93 14 12 4.654 -1.191 0.00 97.31 317.15 14 13 5.171 -0.869 0.00 113.55 306.87 15 1 3.526 -2.741 0.00 77.56 43.08 15 2 6.952 -0.357 0.00 107.77 153.72 15 3 7.449 -0.291 0.00 110.26 47.68 15 4 6.106 -0.528 0.00 98.20 308.33 15 5 7.082 -0.338 0.00 87.74 324.67 15 6 7.752 -0.258 0.00 100.04 328.40 15 7 6.038 -0.546 0.00 98.62 331.75 15 8 7.050 -0.343 0.00 115.63 306.06 15 9 6.272 -0.487 0.00 118.62 320.30 15 10 7.793 -0.254 0.00 115.01 319.24 15 11 5.660 -0.662 0.00 94.75 9.42 15 12 4.749 -1.122 0.00 82.02 11.62 15 13 4.158 -1.671 0.00 101.31 4.14 15 14 4.445 -1.368 0.00 73.66 73.35 16 1 4.905 -1.018 0.00 92.87 98.66 16 2 7.928 -0.241 0.00 113.23 306.27 16 3 6.178 -0.509 0.00 125.47 313.69 16 4 2.971 -4.579 0.00 129.16 282.44 16 5 3.074 -4.136 0.00 103.66 327.58 16 6 4.288 -1.523 0.00 123.34 335.09 16 7 2.790 -5.530 0.00 133.20 350.53 16 8 4.867 -1.042 0.00 146.41 280.48 16 9 4.254 -1.560 0.00 160.48 313.83 16 10 5.233 -0.838 0.00 145.26 314.69 16 11 4.379 -1.430 0.00 109.67 55.89 16 12 3.711 -2.350 0.00 95.35 68.50 16 13 3.426 -2.988 0.00 122.10 73.70 16 14 4.725 -1.139 0.00 87.02 269.90 16 15 4.218 -1.601 0.00 103.79 142.55 17 1 4.783 -1.098 0.00 121.85 100.01 17 2 7.455 -0.290 0.00 136.48 63.15 17 3 6.174 -0.510 0.00 30.77 298.03 17 4 5.206 -0.851 0.00 142.95 279.68 17 5 4.638 -1.204 0.00 130.37 316.25 17 6 6.146 -0.517 0.00 138.95 324.37 17 7 4.804 -1.084 0.00 150.67 329.99 17 8 5.373 -0.774 0.00 25.84 230.13 17 9 4.987 -0.969 0.00 11.83 189.89 17 10 4.764 -1.111 0.00 15.52 274.77 17 11 5.117 -0.896 0.00 137.16 47.66 17 12 3.943 -1.960 0.00 131.73 61.91 17 13 4.614 -1.223 0.00 152.66 66.49 17 14 5.921 -0.579 0.00 110.08 270.24 17 15 4.886 -1.030 0.00 132.22 152.89 17 16 2.429 -8.379 0.00 159.70 272.11 18 1 4.251 -1.564 0.00 148.93 39.75 18 2 6.506 -0.436 0.00 44.43 53.80 18 3 7.477 -0.287 0.00 55.93 72.58 18 4 8.288 -0.211 0.00 129.50 297.17 18 5 8.176 -0.220 0.00 120.27 314.45 18 6 7.299 -0.309 0.00 42.09 318.26 18 7 7.875 -0.246 0.00 132.35 319.57 18 8 5.826 -0.607 0.00 50.33 281.46 18 9 4.876 -1.036 0.00 39.48 296.55 18 10 5.768 -0.626 0.00 52.97 302.86 18 11 6.793 -0.383 0.00 135.79 359.68 18 12 5.317 -0.799 0.00 134.72 359.97 18 13 6.174 -0.510 0.00 147.65 348.57 18 14 4.463 -1.351 0.00 134.89 82.85 18 15 4.577 -1.253 0.00 164.03 228.89 18 16 5.407 -0.760 0.00 128.90 305.17 18 17 3.704 -2.363 0.00 107.55 312.65 19 1 6.035 -0.546 0.00 132.92 54.84 19 2 8.042 -0.231 0.00 58.71 58.92 19 3 6.807 -0.381 0.00 56.88 326.15 19 4 5.978 -0.562 0.00 24.78 314.51 19 5 7.922 -0.242 0.00 125.41 334.00 19 6 6.776 -0.386 0.00 43.10 346.94 19 7 6.308 -0.479 0.00 31.22 2.25 19 8 4.289 -1.522 0.00 40.74 308.69 19 9 4.026 -1.841 0.00 35.08 345.93 19 10 4.800 -1.086 0.00 51.25 333.73 19 11 8.036 -0.231 0.00 131.63 21.33 19 12 6.641 -0.410 0.00 129.35 25.47 19 13 6.703 -0.399 0.00 35.10 57.44 19 14 7.694 -0.264 0.00 118.06 298.83 19 15 5.030 -0.944 0.00 165.47 88.63 19 16 5.217 -0.846 0.00 137.79 339.47 19 17 3.638 -2.495 0.00 115.84 353.21 19 18 2.418 -8.502 0.00 101.19 68.78 20 1 6.071 -0.537 0.00 137.07 78.23 20 2 7.381 -0.299 0.00 58.63 307.86 20 3 5.307 -0.804 0.00 50.38 317.91 20 4 5.270 -0.821 0.00 14.88 272.32 20 5 6.843 -0.375 0.00 136.04 329.71 20 6 5.434 -0.748 0.00 31.92 347.71 20 7 5.326 -0.795 0.00 18.20 19.80 20 8 3.400 -3.056 0.00 30.98 271.58 20 9 3.012 -4.397 0.00 10.67 346.76 20 10 3.370 -3.137 0.00 37.63 323.56 20 11 7.231 -0.318 0.00 40.54 66.54 20 12 6.022 -0.550 0.00 139.01 42.01 20 13 6.342 -0.471 0.00 35.72 84.22 20 14 6.964 -0.356 0.00 124.59 285.92 20 15 5.724 -0.641 0.00 155.41 134.57 20 16 4.557 -1.270 0.00 157.16 333.31 20 17 2.468 -7.986 0.00 141.10 1.77 20 18 2.891 -4.972 0.00 106.15 107.68 20 19 1.788 -21.010 0.00 100.80 165.66 21 1 6.487 -0.440 0.00 148.64 60.34 21 2 6.465 -0.445 0.00 64.85 62.82 21 3 5.917 -0.580 0.00 67.24 315.04 21 4 4.780 -1.100 0.00 33.23 289.67 21 5 6.186 -0.507 0.00 33.66 327.98 21 6 5.345 -0.787 0.00 48.84 334.60 21 7 4.663 -1.185 0.00 31.76 347.02 21 8 3.505 -2.790 0.00 58.71 286.99 21 9 2.627 -6.629 0.00 44.75 317.79 21 10 3.756 -2.268 0.00 65.21 316.73 21 11 6.072 -0.537 0.00 43.55 49.84 21 12 6.631 -0.412 0.00 33.51 61.63 21 13 4.947 -0.992 0.00 34.96 64.96 21 14 6.886 -0.368 0.00 137.14 85.38 21 15 6.091 -0.532 0.00 36.92 141.57 21 16 6.121 -0.524 0.00 149.87 321.59 21 17 3.985 -1.898 0.00 139.18 335.82 21 18 2.439 -8.278 0.00 141.12 90.61 21 19 1.809 -20.306 0.00 142.23 217.85 21 20 1.768 -21.748 0.00 128.26 306.57 22 1 3.745 -2.287 0.00 162.61 116.00 22 2 5.764 -0.627 0.00 35.15 81.12 22 3 6.972 -0.354 0.00 52.39 93.34 22 4 8.043 -0.231 0.00 130.32 276.96 22 5 7.326 -0.306 0.00 123.60 296.98 22 6 6.752 -0.390 0.00 35.69 291.97 22 7 7.065 -0.341 0.00 137.85 298.37 22 8 6.241 -0.494 0.00 52.65 254.98 22 9 5.035 -0.941 0.00 40.46 255.99 22 10 5.552 -0.702 0.00 50.38 274.31 22 11 5.458 -0.739 0.00 151.63 350.62 22 12 4.028 -1.838 0.00 155.82 346.02 22 13 5.361 -0.780 0.00 163.82 315.27 22 14 4.494 -1.323 0.00 133.31 123.05 22 15 5.443 -0.745 0.00 142.77 204.12 22 16 5.085 -0.914 0.00 130.88 273.68 22 17 3.180 -3.734 0.00 109.27 274.12 22 18 2.214 -11.069 0.00 88.27 190.32 22 19 4.037 -1.825 0.00 82.37 220.66 22 20 3.434 -2.966 0.00 75.30 246.33 22 21 3.500 -2.802 0.00 55.83 221.73 23 1 5.405 -0.761 0.00 163.10 100.82 23 2 4.977 -0.974 0.00 51.24 79.49 23 3 6.610 -0.416 0.00 66.29 91.20 23 4 5.926 -0.577 0.00 42.53 254.31 23 5 6.451 -0.447 0.00 31.21 286.35 23 6 5.254 -0.828 0.00 42.29 298.18 23 7 4.768 -1.108 0.00 24.64 282.39 23 8 4.907 -1.016 0.00 63.51 255.63 23 9 3.503 -2.793 0.00 50.39 257.25 23 10 4.235 -1.582 0.00 62.68 277.90 23 11 5.152 -0.878 0.00 22.24 67.93 23 12 5.571 -0.695 0.00 161.13 4.42 23 13 4.641 -1.202 0.00 17.63 123.01 23 14 5.930 -0.576 0.00 142.10 115.84 23 15 7.181 -0.324 0.00 43.16 169.63 23 16 5.945 -0.572 0.00 145.95 277.63 23 17 3.635 -2.501 0.00 136.74 279.50 23 18 2.508 -7.619 0.00 127.60 175.93 23 19 3.671 -2.428 0.00 106.80 216.08 23 20 2.845 -5.214 0.00 104.78 245.56 23 21 2.435 -8.317 0.00 81.30 215.27 23 22 1.696 -24.604 0.00 160.30 70.01 24 1 4.950 -0.990 0.00 146.60 110.07 24 2 6.373 -0.464 0.00 49.31 89.20 24 3 5.756 -0.630 0.00 50.04 286.53 24 4 6.345 -0.470 0.00 31.58 238.75 24 5 6.462 -0.445 0.00 135.54 300.89 24 6 5.453 -0.741 0.00 25.40 296.11 24 7 5.455 -0.740 0.00 10.03 257.00 24 8 4.889 -1.028 0.00 48.68 241.89 24 9 3.853 -2.099 0.00 31.87 232.61 24 10 4.032 -1.832 0.00 42.30 267.40 24 11 5.873 -0.593 0.00 155.90 28.13 24 12 4.537 -1.286 0.00 158.89 44.96 24 13 6.051 -0.542 0.00 25.51 122.64 24 14 6.055 -0.541 0.00 126.96 117.42 24 15 5.990 -0.559 0.00 144.76 176.56 24 16 4.512 -1.308 0.00 149.47 265.05 24 17 2.172 -11.730 0.00 137.78 260.97 24 18 2.907 -4.888 0.00 99.73 156.19 24 19 3.636 -2.498 0.00 90.35 196.85 24 20 2.340 -9.371 0.00 82.32 219.94 24 21 2.985 -4.517 0.00 61.87 188.17 24 22 1.709 -24.045 0.00 109.07 105.97 24 23 1.588 -30.016 0.00 49.14 122.21 25 1 5.505 -0.720 0.00 68.83 83.62 25 2 7.992 -0.235 0.00 96.42 315.02 25 3 6.010 -0.553 0.00 102.99 324.76 25 4 2.710 -6.033 0.00 82.42 312.20 25 5 4.329 -1.481 0.00 69.62 340.69 25 6 4.727 -1.137 0.00 91.49 344.66 25 7 3.331 -3.250 0.00 84.42 358.70 25 8 3.500 -2.802 0.00 121.34 306.97 25 9 2.999 -4.452 0.00 126.30 341.52 25 10 4.396 -1.414 0.00 118.03 331.35 25 11 5.213 -0.848 0.00 81.62 45.41 25 12 4.932 -1.001 0.00 67.50 54.24 25 13 3.735 -2.306 0.00 83.65 55.12 25 14 5.265 -0.823 0.00 61.91 286.26 25 15 3.585 -2.607 0.00 69.96 125.25 25 16 2.602 -6.822 0.00 30.84 11.22 25 17 4.817 -1.075 0.00 20.50 40.78 25 18 5.961 -0.567 0.00 158.32 65.70 25 19 5.075 -0.919 0.00 177.64 283.29 25 20 5.089 -0.912 0.00 158.53 339.95 25 21 3.786 -2.213 0.00 164.08 27.30 25 22 6.989 -0.352 0.00 37.26 75.47 25 23 5.282 -0.815 0.00 139.38 32.87 25 24 6.217 -0.500 0.00 144.29 13.55 26 1 5.188 -0.860 0.00 65.72 67.09 26 2 6.972 -0.354 0.00 96.16 45.41 26 3 7.424 -0.294 0.00 99.35 325.73 26 4 4.147 -1.684 0.00 83.04 318.33 26 5 5.753 -0.631 0.00 73.30 337.74 26 6 6.160 -0.514 0.00 89.79 341.09 26 7 4.681 -1.171 0.00 84.25 349.84 26 8 4.695 -1.161 0.00 110.90 314.39 26 9 4.200 -1.621 0.00 112.85 337.00 26 10 5.687 -0.653 0.00 109.74 330.86 26 11 5.771 -0.625 0.00 80.98 30.90 26 12 5.321 -0.798 0.00 67.54 36.89 26 13 4.136 -1.698 0.00 82.24 34.12 26 14 6.371 -0.465 0.00 65.67 296.28 26 15 2.521 -7.493 0.00 56.99 108.57 26 16 3.542 -2.704 0.00 47.80 349.31 26 17 5.320 -0.798 0.00 28.91 7.94 26 18 5.952 -0.570 0.00 155.00 30.09 26 19 5.186 -0.861 0.00 161.74 324.23 26 20 5.666 -0.660 0.00 144.10 335.37 26 21 4.136 -1.698 0.00 147.70 352.98 26 22 7.179 -0.325 0.00 139.54 20.84 26 23 5.786 -0.620 0.00 131.90 15.08 26 24 6.861 -0.372 0.00 135.61 1.25 26 25 1.480 -37.029 0.00 84.37 329.57 27 1 4.394 -1.415 0.00 54.41 83.49 27 2 5.379 -0.772 0.00 93.45 50.29 27 3 6.800 -0.382 0.00 96.60 313.12 27 4 4.011 -1.861 0.00 76.64 294.83 27 5 5.110 -0.900 0.00 66.01 321.70 27 6 5.228 -0.840 0.00 85.10 327.47 27 7 3.655 -2.460 0.00 75.85 332.68 27 8 4.444 -1.368 0.00 106.35 292.50 27 9 3.369 -3.141 0.00 110.98 312.54 27 10 4.937 -0.998 0.00 107.64 313.51 27 11 4.267 -1.546 0.00 71.85 31.55 27 12 4.108 -1.733 0.00 53.26 40.68 27 13 2.650 -6.451 0.00 68.23 37.34 27 14 6.166 -0.512 0.00 60.36 99.53 27 15 3.020 -4.361 0.00 53.46 150.39 27 16 3.291 -3.369 0.00 31.60 311.48 27 17 5.221 -0.844 0.00 13.28 337.96 27 18 5.046 -0.935 0.00 170.07 31.59 27 19 4.832 -1.064 0.00 158.65 266.17 27 20 4.966 -0.981 0.00 147.02 305.88 27 21 3.341 -3.221 0.00 156.82 305.15 27 22 5.883 -0.590 0.00 148.89 16.28 27 23 4.398 -1.412 0.00 141.46 6.59 27 24 5.644 -0.668 0.00 142.51 348.22 27 25 1.661 -26.205 0.00 69.95 263.91 27 26 1.700 -24.439 0.00 75.55 209.29 28 1 3.786 -2.214 0.00 103.48 19.20 28 2 6.490 -0.440 0.00 125.45 160.20 28 3 8.232 -0.215 0.00 120.85 145.28 28 4 7.944 -0.240 0.00 108.44 308.69 28 5 8.637 -0.186 0.00 99.08 322.15 28 6 7.176 -0.325 0.00 114.65 232.03 28 7 7.804 -0.253 0.00 109.04 327.47 28 8 9.141 -0.157 0.00 120.87 306.83 28 9 8.385 -0.204 0.00 123.65 318.14 28 10 9.863 -0.125 0.00 120.03 317.65 28 11 5.385 -0.769 0.00 113.08 182.52 28 12 5.658 -0.663 0.00 100.00 358.00 28 13 5.660 -0.662 0.00 115.73 350.44 28 14 3.688 -2.396 0.00 96.09 53.45 28 15 2.219 -10.997 0.00 137.73 310.13 28 16 5.599 -0.684 0.00 96.53 319.24 28 17 5.289 -0.812 0.00 71.92 326.30 28 18 3.294 -3.360 0.00 33.13 353.88 28 19 4.130 -1.705 0.00 38.60 291.19 28 20 5.261 -0.825 0.00 47.38 312.86 28 21 5.284 -0.814 0.00 28.19 316.35 28 22 4.798 -1.087 0.00 55.88 2.95 28 23 5.721 -0.642 0.00 41.44 354.96 28 24 5.643 -0.668 0.00 54.84 343.00 28 25 5.641 -0.669 0.00 120.58 306.75 28 26 4.654 -1.191 0.00 130.38 297.47 28 27 5.171 -0.869 0.00 131.70 322.70 29 1 3.526 -2.741 0.00 32.58 350.36 29 2 4.905 -1.018 0.00 88.96 3.06 29 3 4.783 -1.098 0.00 94.42 31.58 29 4 4.251 -1.564 0.00 71.62 74.42 29 5 6.035 -0.546 0.00 65.63 55.57 29 6 6.071 -0.537 0.00 81.86 50.33 29 7 6.487 -0.440 0.00 78.38 65.91 29 8 3.745 -2.287 0.00 102.92 72.84 29 9 5.405 -0.761 0.00 98.44 72.91 29 10 4.950 -0.990 0.00 102.64 56.24 29 11 5.505 -0.720 0.00 71.55 340.46 29 12 5.188 -0.860 0.00 56.41 336.51 29 13 4.394 -1.415 0.00 71.48 325.25 29 14 3.786 -2.214 0.00 23.85 67.77 29 15 3.526 -2.741 0.00 51.16 256.46 29 16 6.952 -0.357 0.00 62.44 84.54 29 17 7.449 -0.291 0.00 42.47 300.84 29 18 6.106 -0.528 0.00 138.27 302.90 29 19 7.082 -0.338 0.00 125.25 283.49 29 20 7.752 -0.258 0.00 118.95 296.73 29 21 6.038 -0.546 0.00 116.12 294.22 29 22 7.050 -0.343 0.00 130.99 325.47 29 23 6.272 -0.487 0.00 118.85 319.69 29 24 7.793 -0.254 0.00 121.44 316.58 29 25 5.660 -0.662 0.00 80.00 283.50 29 26 4.749 -1.122 0.00 79.84 270.38 29 27 4.158 -1.671 0.00 84.30 290.76 29 28 4.445 -1.368 0.00 29.91 223.61 30 1 6.617 -0.415 0.00 32.44 57.45 30 2 7.928 -0.241 0.00 70.07 151.36 30 3 7.455 -0.290 0.00 72.47 54.78 30 4 6.506 -0.436 0.00 52.57 307.48 30 5 8.042 -0.231 0.00 50.60 326.27 30 6 7.381 -0.299 0.00 61.93 211.05 30 7 6.465 -0.445 0.00 52.67 334.85 30 8 5.764 -0.627 0.00 72.06 304.89 30 9 4.977 -0.974 0.00 68.54 321.62 30 10 6.373 -0.464 0.00 76.11 320.07 30 11 7.992 -0.235 0.00 56.98 166.51 30 12 6.972 -0.354 0.00 38.13 21.64 30 13 5.379 -0.772 0.00 41.80 15.12 30 14 6.490 -0.440 0.00 141.70 48.99 30 15 4.905 -1.018 0.00 10.35 133.35 30 16 7.928 -0.241 0.00 132.33 322.81 30 17 6.178 -0.509 0.00 119.69 329.79 30 18 2.971 -4.579 0.00 130.85 357.39 30 19 3.074 -4.136 0.00 118.66 300.95 30 20 4.288 -1.523 0.00 105.41 318.34 30 21 2.790 -5.530 0.00 90.92 324.16 30 22 4.867 -1.042 0.00 114.40 3.80 30 23 4.254 -1.560 0.00 95.57 356.71 30 24 5.233 -0.838 0.00 106.11 345.49 30 25 4.379 -1.430 0.00 34.79 302.40 30 26 3.711 -2.350 0.00 21.58 272.88 30 27 3.426 -2.988 0.00 27.93 339.65 30 28 4.725 -1.139 0.00 174.36 11.13 30 29 4.218 -1.601 0.00 51.71 89.34 31 1 7.449 -0.291 0.00 46.87 38.46 31 2 6.178 -0.509 0.00 69.03 136.63 31 3 6.174 -0.510 0.00 73.50 239.48 31 4 7.477 -0.287 0.00 62.42 325.94 31 5 6.807 -0.381 0.00 47.34 217.72 31 6 5.307 -0.804 0.00 55.81 222.59 31 7 5.917 -0.580 0.00 54.59 201.87 31 8 6.972 -0.354 0.00 79.38 323.15 31 9 6.178 -0.509 0.00 77.58 204.34 31 10 5.756 -0.630 0.00 79.60 219.25 31 11 6.010 -0.553 0.00 49.99 154.91 31 12 7.424 -0.294 0.00 47.74 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10 6.345 -0.470 0.00 102.40 246.28 32 11 2.710 -6.033 0.00 57.33 183.51 32 12 4.147 -1.684 0.00 51.33 182.05 32 13 4.011 -1.861 0.00 73.83 191.50 32 14 7.944 -0.240 0.00 66.38 155.45 32 15 4.251 -1.564 0.00 62.96 343.70 32 16 6.506 -0.436 0.00 63.16 217.75 32 17 7.477 -0.287 0.00 45.77 210.40 32 18 8.288 -0.211 0.00 125.70 344.44 32 19 8.176 -0.220 0.00 122.28 324.47 32 20 7.299 -0.309 0.00 123.53 227.02 32 21 7.875 -0.246 0.00 111.90 332.83 32 22 5.826 -0.607 0.00 147.30 206.60 32 23 4.876 -1.036 0.00 132.68 212.89 32 24 5.768 -0.626 0.00 138.87 231.34 32 25 6.793 -0.383 0.00 84.05 325.64 32 26 5.317 -0.799 0.00 83.97 324.55 32 27 6.174 -0.510 0.00 88.76 338.51 32 28 4.463 -1.351 0.00 36.79 1.68 32 29 4.577 -1.253 0.00 93.50 20.59 32 30 5.407 -0.760 0.00 122.34 338.11 32 31 3.704 -2.363 0.00 130.41 312.12 33 1 7.082 -0.338 0.00 45.68 174.71 33 2 3.074 -4.136 0.00 47.76 152.60 33 3 4.638 -1.204 0.00 69.71 131.02 33 4 8.176 -0.220 0.00 66.07 141.32 33 5 7.922 -0.242 0.00 55.67 125.60 33 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3.505 -2.790 0.00 152.35 222.70 35 23 2.627 -6.629 0.00 125.03 229.71 35 24 3.756 -2.268 0.00 132.69 254.22 35 25 6.072 -0.537 0.00 65.67 219.34 35 26 6.631 -0.412 0.00 69.18 206.45 35 27 4.947 -0.992 0.00 67.01 205.42 35 28 6.886 -0.368 0.00 38.73 5.12 35 29 6.091 -0.532 0.00 75.56 161.07 35 30 6.121 -0.524 0.00 100.30 346.59 35 31 3.985 -1.898 0.00 98.71 333.04 35 32 2.439 -8.278 0.00 42.50 10.71 35 33 1.809 -20.306 0.00 104.67 40.14 35 34 1.768 -21.748 0.00 122.06 336.64 36 1 7.050 -0.343 0.00 71.05 149.03 36 2 4.867 -1.042 0.00 96.99 123.87 36 3 5.373 -0.774 0.00 101.27 253.41 36 4 5.826 -0.607 0.00 83.51 219.24 36 5 4.289 -1.522 0.00 65.05 230.78 36 6 3.400 -3.056 0.00 86.99 239.35 36 7 3.505 -2.790 0.00 79.72 210.42 36 8 6.241 -0.494 0.00 104.09 222.11 36 9 4.907 -1.016 0.00 107.48 211.38 36 10 4.889 -1.028 0.00 111.16 230.78 36 11 3.500 -2.802 0.00 72.35 143.11 36 12 4.695 -1.161 0.00 62.21 150.80 36 13 4.444 -1.368 0.00 80.74 161.75 36 14 9.141 -0.157 0.00 72.29 143.61 36 15 3.745 -2.287 0.00 65.89 18.40 36 16 5.764 -0.627 0.00 63.91 195.83 36 17 6.972 -0.354 0.00 46.34 186.49 36 18 8.043 -0.231 0.00 130.64 3.16 36 19 7.326 -0.306 0.00 130.62 340.30 36 20 6.752 -0.390 0.00 131.05 206.97 36 21 7.065 -0.341 0.00 118.21 348.93 36 22 6.241 -0.494 0.00 148.21 167.13 36 23 5.035 -0.941 0.00 137.43 176.72 36 24 5.552 -0.702 0.00 148.76 196.56 36 25 5.458 -0.739 0.00 86.83 342.14 36 26 4.028 -1.838 0.00 87.78 346.71 36 27 5.361 -0.780 0.00 92.87 358.72 36 28 4.494 -1.323 0.00 45.11 44.22 36 29 5.443 -0.745 0.00 97.19 43.97 36 30 5.085 -0.914 0.00 130.39 6.50 36 31 3.180 -3.734 0.00 151.82 1.90 36 32 2.214 -11.069 0.00 100.46 100.33 36 33 4.037 -1.825 0.00 131.18 102.78 36 34 3.434 -2.966 0.00 156.05 117.06 36 35 3.500 -2.802 0.00 128.95 137.59 37 1 6.272 -0.487 0.00 60.80 140.23 37 2 4.254 -1.560 0.00 87.59 106.16 37 3 4.987 -0.969 0.00 93.21 270.05 37 4 4.876 -1.036 0.00 72.95 230.36 37 5 4.026 -1.841 0.00 50.15 252.11 37 6 3.012 -4.397 0.00 71.63 265.56 37 7 2.627 -6.629 0.00 57.89 228.84 37 8 5.035 -0.941 0.00 98.55 233.22 37 9 3.503 -2.793 0.00 101.59 223.58 37 10 3.853 -2.099 0.00 104.95 248.35 37 11 2.999 -4.452 0.00 52.36 119.18 37 12 4.200 -1.621 0.00 45.19 135.25 37 13 3.369 -3.141 0.00 63.84 151.45 37 14 8.385 -0.204 0.00 64.94 136.41 37 15 5.405 -0.761 0.00 64.80 13.61 37 16 4.977 -0.974 0.00 48.38 201.12 37 17 6.610 -0.416 0.00 32.35 188.10 37 18 5.926 -0.577 0.00 138.93 173.99 37 19 6.451 -0.447 0.00 128.30 200.87 37 20 5.254 -0.828 0.00 134.21 216.46 37 21 4.768 -1.108 0.00 122.60 196.24 37 22 4.907 -1.016 0.00 157.52 154.62 37 23 3.503 -2.793 0.00 146.97 171.97 37 24 4.235 -1.582 0.00 159.86 210.93 37 25 5.152 -0.878 0.00 77.99 198.51 37 26 5.571 -0.695 0.00 80.42 351.06 37 27 4.641 -1.202 0.00 83.78 180.60 37 28 5.930 -0.576 0.00 48.33 31.15 37 29 7.181 -0.324 0.00 89.29 147.86 37 30 5.945 -0.572 0.00 115.13 5.44 37 31 3.635 -2.501 0.00 124.00 2.31 37 32 2.508 -7.619 0.00 81.55 63.18 37 33 3.671 -2.428 0.00 120.94 74.57 37 34 2.845 -5.214 0.00 146.32 56.31 37 35 2.435 -8.317 0.00 125.95 104.69 37 36 1.696 -24.604 0.00 62.98 2.71 38 1 7.793 -0.254 0.00 59.89 144.40 38 2 5.233 -0.838 0.00 78.68 118.60 38 3 4.764 -1.111 0.00 83.13 254.44 38 4 5.768 -0.626 0.00 66.73 216.72 38 5 4.800 -1.086 0.00 44.42 228.58 38 6 3.370 -3.137 0.00 57.76 238.37 38 7 3.756 -2.268 0.00 53.29 204.59 38 8 5.552 -0.702 0.00 88.96 219.97 38 9 4.235 -1.582 0.00 88.04 207.34 38 10 4.032 -1.832 0.00 92.06 228.94 38 11 4.396 -1.414 0.00 52.43 134.25 38 12 5.687 -0.653 0.00 47.96 143.37 38 13 4.937 -0.998 0.00 61.79 154.58 38 14 9.863 -0.125 0.00 63.50 140.12 38 15 4.950 -0.990 0.00 50.48 24.33 38 16 6.373 -0.464 0.00 49.31 190.95 38 17 5.756 -0.630 0.00 145.36 212.71 38 18 6.345 -0.470 0.00 124.77 170.84 38 19 6.462 -0.445 0.00 119.17 345.84 38 20 5.453 -0.741 0.00 121.08 202.88 38 21 5.455 -0.740 0.00 108.38 187.78 38 22 4.889 -1.028 0.00 138.93 157.55 38 23 3.853 -2.099 0.00 122.82 167.72 38 24 4.032 -1.832 0.00 140.86 187.38 38 25 5.873 -0.593 0.00 70.91 347.75 38 26 4.537 -1.286 0.00 66.96 354.07 38 27 6.051 -0.542 0.00 77.10 176.36 38 28 6.055 -0.541 0.00 37.69 47.15 38 29 5.990 -0.559 0.00 80.99 45.82 38 30 4.512 -1.308 0.00 111.80 12.86 38 31 2.172 -11.730 0.00 123.04 17.37 38 32 2.907 -4.888 0.00 65.25 93.35 38 33 3.636 -2.498 0.00 106.60 97.19 38 34 2.340 -9.371 0.00 130.47 102.92 38 35 2.985 -4.517 0.00 101.22 127.28 38 36 1.709 -24.045 0.00 18.68 64.45 38 37 1.588 -30.016 0.00 57.68 161.65 39 1 5.660 -0.662 0.00 13.39 93.15 39 2 4.379 -1.430 0.00 53.18 32.60 39 3 5.117 -0.896 0.00 64.95 62.81 39 4 6.793 -0.383 0.00 55.21 98.87 39 5 8.036 -0.231 0.00 51.29 79.30 39 6 7.231 -0.318 0.00 62.00 307.82 39 7 6.072 -0.537 0.00 50.74 304.63 39 8 5.458 -0.739 0.00 71.88 99.62 39 9 5.152 -0.878 0.00 70.23 289.89 39 10 5.873 -0.593 0.00 75.69 82.52 39 11 5.213 -0.848 0.00 34.87 357.69 39 12 5.771 -0.625 0.00 20.51 357.28 39 13 4.267 -1.546 0.00 22.87 333.17 39 14 5.385 -0.769 0.00 163.79 64.06 39 15 5.505 -0.720 0.00 30.44 201.96 39 16 7.992 -0.235 0.00 132.67 297.21 39 17 6.010 -0.553 0.00 121.48 301.21 39 18 2.710 -6.033 0.00 138.23 278.40 39 19 4.329 -1.481 0.00 111.02 261.54 39 20 4.727 -1.137 0.00 104.92 284.02 39 21 3.331 -3.250 0.00 92.11 274.82 39 22 3.500 -2.802 0.00 126.64 330.35 39 23 2.999 -4.452 0.00 99.43 319.36 39 24 4.396 -1.414 0.00 110.37 314.43 39 25 5.213 -0.848 0.00 47.56 260.38 39 26 4.932 -1.001 0.00 46.85 237.88 39 27 3.735 -2.306 0.00 37.86 257.98 39 28 5.265 -0.823 0.00 155.22 226.24 39 29 3.585 -2.607 0.00 44.99 140.07 39 30 2.602 -6.822 0.00 91.72 220.35 39 31 4.817 -1.075 0.00 85.08 205.58 39 32 5.961 -0.567 0.00 61.83 0.22 39 33 5.075 -0.919 0.00 83.68 9.60 39 34 5.089 -0.912 0.00 89.12 350.03 39 35 3.786 -2.213 0.00 74.43 355.49 39 36 6.989 -0.352 0.00 62.60 200.00 39 37 5.282 -0.815 0.00 62.42 332.06 39 38 6.217 -0.500 0.00 75.12 334.19 40 1 4.749 -1.122 0.00 1.59 23.62 40 2 3.711 -2.350 0.00 59.83 11.37 40 3 3.943 -1.960 0.00 69.09 51.14 40 4 5.317 -0.799 0.00 54.12 98.92 40 5 6.641 -0.410 0.00 50.03 74.53 40 6 6.022 -0.550 0.00 64.04 67.35 40 7 6.631 -0.412 0.00 62.30 299.20 40 8 4.028 -1.838 0.00 76.53 99.91 40 9 5.571 -0.695 0.00 79.84 91.88 40 10 4.537 -1.286 0.00 81.22 77.99 40 11 4.932 -1.001 0.00 44.49 336.54 40 12 5.321 -0.798 0.00 29.16 328.57 40 13 4.108 -1.733 0.00 39.45 309.84 40 14 5.658 -0.663 0.00 22.20 123.25 40 15 5.188 -0.860 0.00 39.78 223.84 40 16 6.972 -0.354 0.00 44.27 280.15 40 17 7.424 -0.294 0.00 121.67 296.80 40 18 4.147 -1.684 0.00 132.12 278.53 40 19 5.753 -0.631 0.00 113.69 265.62 40 20 6.160 -0.514 0.00 108.72 282.87 40 21 4.681 -1.171 0.00 100.86 275.90 40 22 4.695 -1.161 0.00 127.34 314.87 40 23 4.200 -1.621 0.00 107.33 307.45 40 24 5.687 -0.653 0.00 113.74 306.24 40 25 5.771 -0.625 0.00 61.45 264.90 40 26 5.321 -0.798 0.00 60.58 248.21 40 27 4.136 -1.698 0.00 58.04 265.35 40 28 6.371 -0.465 0.00 150.40 244.92 40 29 2.521 -7.493 0.00 45.23 168.05 40 30 3.542 -2.704 0.00 103.68 238.67 40 31 5.320 -0.798 0.00 93.73 218.82 40 32 5.952 -0.570 0.00 69.80 347.21 40 33 5.186 -0.861 0.00 92.22 355.41 40 34 5.666 -0.660 0.00 96.91 337.68 40 35 4.136 -1.698 0.00 86.44 338.05 40 36 7.179 -0.325 0.00 69.98 329.95 40 37 5.786 -0.620 0.00 73.05 321.45 40 38 6.861 -0.372 0.00 82.99 325.35 40 39 1.480 -37.029 0.00 120.87 278.72 41 1 4.158 -1.671 0.00 20.80 106.80 41 2 3.426 -2.988 0.00 72.94 37.50 41 3 4.614 -1.223 0.00 83.19 67.36 41 4 6.174 -0.510 0.00 68.57 102.21 41 5 6.703 -0.399 0.00 59.46 299.38 41 6 6.342 -0.471 0.00 73.74 305.79 41 7 4.947 -0.992 0.00 63.30 301.62 41 8 5.361 -0.780 0.00 89.16 103.17 41 9 4.641 -1.202 0.00 88.48 286.21 41 10 6.051 -0.542 0.00 91.59 293.46 41 11 3.735 -2.306 0.00 44.62 359.67 41 12 4.136 -1.698 0.00 23.74 0.31 41 13 2.650 -6.451 0.00 29.28 330.22 41 14 5.660 -0.662 0.00 39.33 118.64 41 15 4.394 -1.415 0.00 44.63 197.69 41 16 5.379 -0.772 0.00 39.80 275.17 41 17 6.800 -0.382 0.00 134.40 298.27 41 18 4.011 -1.861 0.00 155.18 266.90 41 19 5.110 -0.900 0.00 128.37 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84 41 5.476 -0.731 0.00 6.67 357.92 84 42 4.285 -1.527 0.00 156.57 157.69 84 43 4.445 -1.368 0.00 118.02 166.01 84 44 4.725 -1.139 0.00 80.34 4.54 84 45 5.921 -0.579 0.00 77.80 341.19 84 46 4.463 -1.351 0.00 95.89 227.15 84 47 7.694 -0.264 0.00 102.07 328.74 84 48 6.964 -0.356 0.00 89.82 324.99 84 49 6.886 -0.368 0.00 93.53 228.78 84 50 4.494 -1.323 0.00 67.50 223.48 84 51 5.930 -0.576 0.00 73.59 231.94 84 52 6.055 -0.541 0.00 71.06 216.23 84 53 5.265 -0.823 0.00 99.40 27.24 84 54 6.371 -0.465 0.00 108.18 22.88 84 55 6.166 -0.512 0.00 94.78 150.71 84 56 3.688 -2.396 0.00 134.40 197.36 84 57 3.786 -2.214 0.00 110.55 111.39 84 58 6.490 -0.440 0.00 111.08 245.38 84 59 8.133 -0.223 0.00 124.55 132.37 84 60 7.944 -0.240 0.00 46.79 135.70 84 61 8.637 -0.186 0.00 54.87 117.71 84 62 7.176 -0.325 0.00 49.77 237.24 84 63 7.804 -0.253 0.00 63.02 126.73 84 64 9.141 -0.157 0.00 52.96 150.01 84 65 8.385 -0.204 0.00 62.21 145.66 84 66 9.863 -0.125 0.00 59.89 142.45 84 67 5.385 -0.769 0.00 91.07 256.96 84 68 5.658 -0.663 0.00 89.55 110.34 84 69 5.660 -0.662 0.00 85.25 127.10 84 70 3.688 -2.396 0.00 143.67 98.71 84 71 2.219 -10.997 0.00 66.57 161.95 84 72 5.599 -0.684 0.00 51.37 115.71 84 73 5.289 -0.812 0.00 55.39 84.07 84 74 3.294 -3.360 0.00 79.45 43.71 84 75 4.130 -1.705 0.00 46.19 28.36 84 76 5.261 -0.825 0.00 50.60 50.52 84 77 5.284 -0.814 0.00 62.97 32.72 84 78 4.798 -1.087 0.00 87.60 65.99 84 79 5.721 -0.642 0.00 80.22 52.14 84 80 5.643 -0.668 0.00 71.18 65.83 84 81 5.641 -0.669 0.00 52.71 149.80 84 82 4.654 -1.191 0.00 55.17 164.80 84 83 5.171 -0.869 0.00 69.65 150.84