AMS 2021.101 r94406 2021-05-14 2023-02-20T11:01:54.000 GEOMETRY OPTIMIZATION DFT Becke88 Perdew86 Becke88 Perdew86 84.093900 VWN Restricted Restricted 0.00000 1.0E-08 1000 conjugate-gradient 78.39000 1.93000 1 3 489.794761 890.389300 Water DFT VWN Restricted Restricted Point Charge Nuclei Frozen Orbital(s) Task GeometryOptimization System Atoms C -1.25328213866145 1.215772538072043 -0.06451462284864155 adf.R=2.00 C 0.04584537133854982 3.217126648072043 0.7348432271513585 adf.R=2.00 C -1.22168678866145 2.755413148072043 -0.009909342848641554 adf.R=2.00 C -0.00497431866145015 0.702382178072043 -0.8079063428486415 adf.R=2.00 C 1.26255775133855 1.164095698072043 -0.06315378284864155 adf.R=2.00 C 1.29415321133855 2.703736428072043 -0.008548412848641551 adf.R=2.00 H -1.26193468866145 0.8236872180720429 0.9310225371513585 adf.R=1.30 H 0.03725521133854981 2.825137528072043 1.730418807151358 adf.R=1.30 H 0.0677850213385498 4.286233638072043 0.7726439171513585 adf.R=1.30 H -1.21315511866145 3.147501008072043 -1.005446542848642 adf.R=1.30 H -2.08846039866145 3.111844348072043 0.5063854371513585 adf.R=1.30 H 0.003615891338550004 1.094371238072043 -1.803481942848641 adf.R=1.30 H -0.02691395866145019 -0.3667248119279569 -0.8457069728486415 adf.R=1.30 H 2.12933134133855 0.807664448072043 -0.5794485728486415 adf.R=1.30 H 1.25402603133855 0.772007768072043 0.9323833871513585 adf.R=1.30 H 1.30280582133855 3.095821868072043 -1.004085522848642 adf.R=1.30 H 2.17427326133855 3.024285598072043 0.5086913071513585 adf.R=1.30 H -2.197936846955627 0.7445303789456649 -0.2924582772011002 adf.R=1.30 End BondOrders 1 4 1.0 2 3 1.0 3 1 1.0 4 5 1.0 5 6 1.0 6 2 1.0 7 1 1.0 8 2 1.0 9 2 1.0 10 3 1.0 11 3 1.0 12 4 1.0 13 4 1.0 14 5 1.0 15 5 1.0 16 6 1.0 17 6 1.0 18 1 1.0 End End Engine ADF Basis Type TZP Core Small End Save TAPE10 XC GGA BP86 End Symmetry NOSYM Solvation Surf Delley Solv name=Water cav0=0.0 cav1=0.0067639 Charged method=CONJ C-Mat POT SCF VAR ALL CSMRSP End NumericalQuality Good EndEngine NOSYM 0 SCF CONVERGED 84.093900 54.263391 2.428151 60.657685 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C C H H H H H H H H H H H H 0.158081 0.157994 0.157998 0.157993 0.157999 0.158020 -0.081289 -0.081348 -0.076663 -0.081401 -0.076691 -0.081404 -0.076683 -0.076667 -0.081352 -0.081333 -0.076693 -0.076561 0.128612 0.128365 0.128536 0.128544 0.128340 0.128366 -0.068896 -0.068329 -0.060006 -0.068179 -0.060182 -0.068204 -0.060159 -0.060011 -0.068305 -0.068247 -0.060038 -0.060207 0.145227 0.167894 0.141775 0.167590 0.142243 0.141995 -0.081949 -0.079285 -0.075417 -0.080369 -0.068319 -0.079161 -0.075757 -0.068041 -0.080497 -0.080452 -0.068254 -0.069223 -2.346462 3.255660 -1.272696 -3.215408 0.000451 0.000000 -3.578454 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C C H H H H H H H H H H H H 0.245912 0.246183 0.246617 0.246644 0.246142 0.246338 -0.122973 -0.122559 -0.123629 -0.122369 -0.123851 -0.122326 -0.123860 -0.123614 -0.122616 -0.122642 -0.123597 -0.123802 -0.250183 -0.007535 0.016908 -0.148324 -0.244897 0.398507 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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30.419540 30.426805 30.461881 30.477337 31.919210 31.938095 32.437151 33.924603 33.948114 34.992893 34.999968 35.898458 35.904309 36.002977 36.009018 36.688893 36.707043 37.138914 38.560161 38.591645 38.729116 38.730123 39.505102 43.475370 43.782776 43.795974 44.855093 44.876753 45.218636 47.657560 48.082111 48.095717 50.241357 50.251725 50.704739 50.717365 52.400494 54.630054 54.649945 55.169192 56.132146 59.146154 59.151542 59.913731 60.675703 60.702179 60.897176 61.396694 63.736868 63.764569 64.178208 64.185691 69.509832 70.969502 70.984468 71.979994 72.569419 72.574154 72.908744 76.572041 76.573865 76.859774 79.898952 79.907714 83.032092 85.993963 87.422203 87.456735 91.259817 99.015316 99.024568 99.236735 107.623047 107.637360 116.638322 118.523904 119.343291 119.378856 119.387727 119.489579 121.390399 121.483788 125.317374 128.160413 128.172305 128.216904 128.224034 136.244653 324.293927 349.868191 349.933634 384.866471 390.827874 390.838432 A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A -3.578454 -97.374473 0 GEOMETRY CONVERGED 0.00000000000494 0.00002190293742 0.00010859448320 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C C H H H H H H H H H H H H 0.2459 0.2462 0.2466 0.2466 0.2461 0.2463 -0.1230 -0.1226 -0.1236 -0.1224 -0.1239 -0.1223 -0.1239 -0.1236 -0.1226 -0.1226 -0.1236 -0.1238 1.1007 1.1011 1.1010 1.1008 1.1012 1.1012 1.0536 1.0532 1.0522 1.0530 1.0525 1.0530 1.0525 1.0522 1.0533 1.0533 1.0522 1.0524 2.5906 2.5899 2.5896 2.5897 2.5899 2.5897 0.0694 0.0693 0.0714 0.0693 0.0714 0.0693 0.0714 0.0714 0.0694 0.0693 0.0714 0.0714 0.0628 0.0628 0.0628 0.0628 0.0628 0.0628 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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4.695 -5.426 -5.426 -5.426 -5.426 4.695 4.695 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 2.00 2.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 0.67 0.67 0.67 0.67 0.00 0.00 6 1 2 4 17 18 16 7 5 3 4 2 9 13 8 12 3 5 3 5 2 4 3 5 C C C C H H H H C C C C H H H H C C C C C C C C -18.133 2.00 3 A 19.47 19.42 14.86 14.85 4.66 4.66 4.07 4.05 3.56 3.56 3.10 3.09 -2.19 -2.18 1.41 1.40 -1.23 -1.22 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 2 S S S S S S S S S S S S P:y P:y P:y P:y P:x P:x -13.915 -13.915 -13.915 -13.915 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 4.695 4.695 -5.426 -5.426 4.695 4.695 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.67 0.67 0.00 0.00 5 3 2 4 14 11 15 10 9 13 8 12 6 1 1 6 2 4 C C C C H H H H H H H H C C C C C C -14.741 2.00 4 A 12.71 12.69 7.43 7.40 5.95 5.94 5.91 5.90 4.97 4.96 3.66 3.66 3.47 3.46 2.32 2.32 1.27 1.26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S P:x P:x S S P:y P:y S S S S S S -13.915 -13.915 -6.626 -6.626 -13.915 -13.915 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1 1 1 S S S S S S P:z P:z P:z P:z P:z P:z S S S S S S P:z P:z P:z P:z P:z P:z S S P:y S S S P:y S P:y P:y -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 4.695 4.695 4.695 4.695 4.695 4.695 -6.626 -6.626 -5.426 -6.626 -6.626 -6.626 -5.426 -6.626 -5.426 -5.426 1.00 1.00 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.67 7 10 12 8 16 15 4 2 1 3 6 5 1 6 5 2 3 4 4 2 1 6 3 5 13 11 5 17 9 14 3 18 6 1 H H H H H H C C C C C C C C C C C C C C C C C C H H C H H H C H C C -11.626 2.00 7 A 10.02 10.00 8.96 8.92 8.59 8.56 4.64 4.60 4.60 4.59 4.59 4.58 2.77 2.75 2.48 2.48 1.66 1.66 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:x P:x P:x P:x S S S S S S P:y P:y P:y P:y P:z P:z -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 0.67 0.67 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P:y P:z P:z P:y P:y -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 6 1 18 17 4 2 13 9 6 1 2 4 5 3 C C H H C C H H C C C C C C -9.020 2.00 12 A 13.28 13.26 10.73 10.66 7.62 7.61 5.75 5.71 4.13 4.12 1.73 1.71 1.30 1.30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x S S P:y P:y S S P:y P:y P:z P:z P:y P:y -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 3 5 11 14 4 2 13 9 5 3 4 2 6 1 C C H H C C H H C C C C C C -8.976 2.00 13 A 14.84 14.83 9.80 9.80 9.33 9.32 4.18 4.18 3.40 3.40 1.48 1.48 1.35 1.34 1.25 1.25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 P:x P:x P:y P:y P:y P:y P:x P:x P:x P:x P:z P:z P:z P:z P:x P:x -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 4.695 4.695 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.00 0.00 2 4 6 1 3 5 5 3 6 1 6 1 5 3 4 2 C C C C C C C C C C C C C C C C -8.038 2.00 14 A 13.93 13.81 11.49 11.44 3.80 3.68 3.57 3.45 3.28 3.17 2.74 2.74 2.14 2.14 1.65 1.57 1.37 1.35 1.26 1.23 1.22 1.21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 S S P:z P:z S S P:z P:z S S P:y P:y P:y P:y P:z P:z P:z P:z P:x S S P:x -6.626 -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 4.695 4.695 -5.426 -6.626 -6.626 -5.426 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.00 0.00 0.67 1.00 1.00 0.67 7 16 1 6 12 8 4 2 10 15 5 3 6 1 3 5 1 6 2 18 17 4 H H C C H H C C H H C C C C C C C C C H H C -8.035 2.00 15 A 10.69 10.65 10.17 10.14 9.97 9.91 9.27 9.24 1.27 1.23 1.15 1.14 1 1 1 1 1 1 1 1 1 1 2 2 S S S S P:z P:z P:z P:z P:y P:y P:z P:z -6.626 -6.626 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 4.695 4.695 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.00 0.00 10 15 12 8 3 5 4 2 1 6 3 5 H H H H C C C C C C C C -7.388 2.00 16 A 9.46 9.42 9.42 9.35 9.35 9.29 4.85 4.83 4.76 4.71 4.68 4.61 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S P:z P:z P:z P:z P:z P:z -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 1.00 1.00 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 16 15 8 10 12 7 2 4 6 5 3 1 H H H H H H C C C C C C -7.027 2.00 17 A 8.14 8.13 7.01 6.99 6.81 6.81 5.50 5.49 5.09 5.06 3.48 3.46 3.30 3.30 2.04 2.02 1.14 1.14 1.12 1.12 1.03 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 S S P:y P:y S S P:y P:y P:y P:y P:x P:x P:x P:x P:x P:x P:y P:y P:z P:z P:z P:z -6.626 -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 4.695 4.695 -5.426 -5.426 -5.426 -5.426 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.00 0.00 0.67 0.67 0.67 0.67 11 14 6 1 13 9 5 3 2 4 4 2 6 1 5 3 6 1 5 3 1 6 H H C C H H C C C C C C C C C C C C C C C C -7.024 2.00 18 A 9.90 9.88 7.91 7.89 6.88 6.85 5.51 5.49 3.53 3.51 3.22 3.20 2.23 2.21 2.12 2.08 1.88 1.86 1.28 1.28 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 S S P:x P:x P:x P:x P:x P:x P:y P:y S S P:y P:y P:y P:y S S P:x P:x P:x P:x -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -6.626 4.695 4.695 4.695 4.695 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.00 0.00 0.00 0.00 17 18 4 2 3 5 1 6 3 5 13 9 4 2 1 6 11 14 4 2 3 5 H H C C C C C C C C H H C C C C H H C C C C 0.225 0.00 19 A 8.58 8.58 8.54 8.53 8.50 8.50 6.28 6.28 6.26 6.23 6.21 6.21 2.62 2.52 2.52 2.50 2.50 2.38 -1.64 -1.64 -1.64 -1.63 -1.63 -1.63 2 2 2 2 2 2 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 S S S S S S S S S S S S S S S S S S S S S S S S 2.536 2.536 2.536 2.536 2.536 2.536 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 2.536 2.536 2.536 2.536 2.536 2.536 11.654 11.654 11.654 11.654 11.654 11.654 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 14 17 18 13 11 9 14 18 17 13 11 16 12 10 15 8 7 6 4 3 5 2 1 H H H H H H H H H H H H H H H H H H C C C C C C 0.574 0.00 20 A 11.92 11.90 11.90 11.89 11.81 11.80 11.80 11.78 11.77 11.77 11.73 11.66 -8.43 -8.39 -8.28 -8.26 -5.32 -5.24 -3.46 -3.43 1.32 1.25 1.23 1.23 1.21 1.20 2 2 1 1 1 2 1 2 1 2 1 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 S S S S S S S S S S S S P:z P:z P:z P:z P:z P:z P:y P:y S S S S S S 2.536 2.536 -6.626 -6.626 -6.626 2.536 -6.626 2.536 -6.626 2.536 -6.626 2.536 4.695 4.695 4.695 4.695 4.695 4.695 4.695 4.695 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 0.00 0.00 1.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 8 15 8 15 12 7 10 12 7 10 16 16 5 3 6 1 2 4 4 2 17 18 11 13 14 9 H H H H H H H H H H H H C C C C C C C C H H H H H H 0.872 0.00 21 A 25.33 25.24 13.19 13.16 8.62 8.56 7.72 7.60 -5.98 -5.97 -5.91 -5.91 5.81 -5.73 -5.73 5.66 4.49 4.48 4.48 4.43 -3.47 -3.45 2.50 2.49 2.33 2.33 -2.04 -2.03 -2.03 -2.02 1.88 1.86 -1.80 -1.79 -1.79 -1.79 1.29 1.28 -1.26 -1.26 2 2 1 1 2 2 2 2 2 2 2 2 1 2 2 1 1 1 2 2 2 2 2 2 1 1 2 2 2 2 1 1 2 2 1 1 2 2 1 1 S S S S S S S S P:x P:x P:x P:x S P:x P:x S S S S S P:y P:y S S S S P:y S P:y S S S P:y P:y P:x P:x S S P:x P:x 2.536 2.536 -6.626 -6.626 2.536 2.536 2.536 2.536 4.695 4.695 4.695 4.695 -6.626 4.695 4.695 -6.626 -6.626 -6.626 2.536 2.536 4.695 4.695 2.536 2.536 -6.626 -6.626 4.695 11.654 4.695 11.654 -6.626 -6.626 4.695 4.695 -5.426 -5.426 2.536 2.536 -5.426 -5.426 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.67 0.67 0.00 0.00 0.67 0.67 18 17 18 17 13 9 16 7 3 5 4 2 16 1 6 7 13 9 11 14 6 1 12 8 11 14 5 1 3 6 8 12 4 2 4 2 10 15 3 5 H H H H H H H H C C C C H C C H H H H H C C H H H H C C C C H H C C C C H H C C 0.872 0.00 22 A 21.18 21.10 17.02 17.01 11.05 10.99 8.88 8.87 -6.46 -6.43 6.32 6.25 5.10 5.02 -4.98 -4.92 4.72 4.68 -3.84 -3.82 3.81 3.75 -2.75 -2.72 -2.72 -2.69 -2.67 -2.62 -2.13 -2.12 -1.69 -1.69 -1.53 -1.51 -1.36 -1.36 2 2 2 2 1 1 1 1 2 2 2 2 2 2 2 2 1 1 2 2 1 1 2 2 2 2 2 2 2 2 2 2 1 1 2 2 S S S S S S S S P:y P:y S S S S P:y P:y S S P:y P:y S S P:x P:x P:x P:x P:x P:x P:z P:z S S P:y P:y S S 2.536 2.536 2.536 2.536 -6.626 -6.626 -6.626 -6.626 4.695 4.695 2.536 2.536 2.536 2.536 4.695 4.695 -6.626 -6.626 4.695 4.695 -6.626 -6.626 4.695 4.695 4.695 4.695 4.695 4.695 4.695 4.695 11.654 11.654 -5.426 -5.426 11.654 11.654 0.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.67 0.67 0.00 0.00 11 14 13 9 11 14 9 13 5 3 15 10 8 12 6 1 15 10 4 2 8 12 6 2 1 4 3 5 4 2 5 3 6 1 2 4 H H H H H H H H C C H H H H C C H H C C H H C C C C C C C C C C C C C C 1.733 0.00 23 A 14.62 14.55 13.60 13.51 11.89 11.83 11.05 10.98 -7.02 -6.93 -6.90 -6.81 2.93 2.92 -2.71 -2.70 2.38 2.38 -2.20 -2.19 -1.88 -1.86 1.69 1.67 1.57 1.56 1.36 1.35 1.05 1.05 1.05 1.03 2 2 1 1 2 2 1 1 2 2 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 1 1 3 2 3 2 S S S S S S S S P:y P:y P:x P:x S S S S S S S S P:x P:x P:y P:y P:y P:y P:z P:z S S S S 2.536 2.536 -6.626 -6.626 2.536 2.536 -6.626 -6.626 4.695 4.695 4.695 4.695 -13.915 -13.915 11.654 11.654 -13.915 -13.915 11.654 11.654 -5.426 -5.426 4.695 4.695 -5.426 -5.426 -5.426 -5.426 41.229 2.536 41.229 2.536 0.00 0.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 2.00 2.00 0.00 0.00 2.00 2.00 0.00 0.00 0.67 0.67 0.00 0.00 0.67 0.67 0.67 0.67 0.00 0.00 0.00 0.00 11 14 11 14 13 9 13 9 4 2 3 5 3 5 3 5 4 2 4 2 3 5 1 6 1 6 3 5 11 15 14 10 H H H H H H H H C C C C C C C C C C C C C C C C C C C C H H H H 1.733 0.00 24 A 17.66 17.56 16.39 16.30 -7.99 -7.91 5.89 5.89 5.52 5.49 -3.57 -3.54 3.51 3.50 -3.25 -3.25 3.16 3.16 2.97 2.95 1.86 1.85 1.70 1.69 -1.53 -1.53 -1.30 -1.28 -1.27 1.27 1.26 1.25 1.25 -1.25 1.24 1.23 1.18 1.17 -1.08 -1.08 1.06 1.06 2 2 1 1 2 2 2 2 1 1 2 2 1 1 2 2 2 2 1 1 2 2 1 1 1 1 2 2 2 3 3 2 2 2 1 1 1 1 2 2 1 1 S S S S P:x P:x S S S S P:y P:y S S S S S S S S P:x P:x P:x P:x P:x P:x P:z P:z P:y S S S S P:y P:x P:x S S S S P:z P:z 2.536 2.536 -6.626 -6.626 4.695 4.695 2.536 2.536 -6.626 -6.626 4.695 4.695 -13.915 -13.915 11.654 11.654 2.536 2.536 -6.626 -6.626 4.695 4.695 -5.426 -5.426 -5.426 -5.426 4.695 4.695 4.695 41.229 41.229 2.536 2.536 4.695 -5.426 -5.426 -13.915 -13.915 11.654 11.654 -5.426 -5.426 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 2.00 2.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.67 0.67 0.67 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.67 0.67 2.00 2.00 0.00 0.00 0.67 0.67 18 17 18 17 1 6 9 13 13 9 4 2 6 1 1 6 14 11 11 14 2 4 2 4 1 6 6 1 1 18 17 7 16 6 3 5 2 4 2 4 6 1 H H H H C C H H H H C C C C C C H H H H C C C C C C C C C H H H H C C C C C C C C C 1.935 0.00 25 A -7.72 -7.69 -7.64 7.56 7.55 7.54 7.53 7.53 -7.46 -7.44 7.32 -7.30 6.64 6.64 6.62 6.56 6.55 6.35 4.64 4.61 4.58 4.55 4.29 4.29 4.28 4.28 4.27 4.24 4.10 4.10 -2.54 -2.52 -2.28 -2.17 -1.89 -1.84 1.44 1.40 1.33 1.33 1.32 1.32 2 2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 P:z P:z P:y S S S S S P:z P:y S P:z S S S S S S P:z P:z P:z P:z P:z S S P:z S S S S P:x P:x P:x P:x P:z P:z S S S S S S 4.695 4.695 4.695 2.536 2.536 2.536 2.536 2.536 4.695 4.695 2.536 4.695 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -6.626 -5.426 -6.626 -6.626 -6.626 -6.626 4.695 4.695 4.695 4.695 4.695 4.695 2.536 2.536 2.536 2.536 2.536 2.536 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 5 4 7 8 12 15 10 1 2 16 6 12 10 7 8 15 16 3 1 5 6 2 11 13 4 17 18 14 9 6 1 3 5 2 4 17 18 14 9 11 13 C C C H H H H H C C H C H H H H H H C C C C C H H C H H H H C C C C C C H H H H H H 2.192 0.00 26 A 22.42 22.33 -13.45 13.42 -13.40 13.04 6.29 6.09 5.02 4.83 4.57 3.99 3.71 3.54 2.96 2.81 -2.60 -2.54 2.14 1.99 -1.93 -1.83 -1.76 -1.75 1.57 1.56 1.40 1.28 1.25 1.09 1.08 1.02 1 1 2 2 2 2 1 1 1 1 1 1 2 2 2 2 2 2 1 1 2 2 2 2 3 3 1 1 1 1 1 1 S S P:z S P:z S S S S S S S S S S S P:z P:z P:x P:x P:z P:y P:y P:z S S P:z S P:z P:y S S -6.626 -6.626 4.695 2.536 4.695 2.536 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 2.536 2.536 2.536 2.536 4.695 4.695 -5.426 -5.426 4.695 4.695 4.695 4.695 41.229 41.229 -5.426 -6.626 -5.426 -5.426 -6.626 -6.626 1.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.67 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.67 1.00 0.67 0.67 1.00 1.00 7 16 6 7 1 16 12 8 10 15 17 18 12 8 10 15 3 5 6 1 4 2 4 2 7 16 6 9 1 2 13 14 H H C H C H H H H H H H H H H H C C C C C C C C H H C H C C H H 2.195 0.00 27 A 17.54 17.17 16.26 15.88 -11.21 -10.84 10.25 10.13 9.51 9.37 -4.87 -4.80 -4.66 -4.59 3.46 3.25 3.20 3.04 2.76 2.68 1.46 1.43 1.31 1.28 1.23 1.20 1.17 1.14 1.11 1.07 1 1 1 1 2 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 2 2 3 3 1 3 3 1 S S S S P:z P:z S S S S P:z P:y P:y P:z S S S S P:y P:y P:x P:x P:y P:y S S P:z S S P:z -6.626 -6.626 -6.626 -6.626 4.695 4.695 2.536 2.536 2.536 2.536 4.695 4.695 4.695 4.695 -6.626 -6.626 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 4.695 4.695 41.229 41.229 -5.426 41.229 41.229 -5.426 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.00 0.00 0.00 0.00 0.67 0.00 0.00 0.67 15 10 8 12 5 3 15 10 8 12 2 2 4 4 14 11 9 13 2 4 5 3 3 5 15 10 5 8 12 3 H H H H C C H H H H C C C C H H H H C C C C C C H H C H H C 2.500 0.00 28 A 15.23 15.06 15.05 14.98 14.97 14.64 -5.16 -5.03 -5.01 -4.97 4.43 4.38 -4.20 -4.17 3.68 3.46 3.45 3.38 -3.35 -3.28 -2.58 -2.57 -2.41 -2.30 1.57 1.43 1.42 1.35 1.34 1.28 1.21 1.13 1.13 1.07 1.07 1.00 1 1 1 1 1 1 2 2 2 2 1 1 2 2 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 1 2 1 1 1 1 1 S S S S S S P:x P:x P:x P:x P:y P:y P:y P:y P:x P:x P:x P:x P:z P:z P:y P:y P:y P:y S S S S S S S S S S S S -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 4.695 4.695 4.695 4.695 -5.426 -5.426 4.695 4.695 -5.426 -5.426 -5.426 -5.426 4.695 4.695 4.695 4.695 4.695 4.695 2.536 2.536 2.536 2.536 2.536 -6.626 2.536 -6.626 -6.626 -6.626 -6.626 -6.626 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.67 0.67 0.00 0.00 0.67 0.67 0.67 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 18 11 13 9 14 17 1 5 6 3 4 2 4 2 1 6 3 5 2 4 5 3 6 1 16 15 8 12 10 16 7 15 8 12 10 7 H H H H H H C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H 2.930 0.00 29 A 16.87 16.49 15.26 14.79 8.32 8.23 7.93 7.75 -7.63 -7.40 7.13 7.02 -6.17 -5.95 4.64 4.44 2.82 2.77 2.21 -2.18 2.17 -2.07 -1.72 -1.65 -1.49 -1.46 -1.37 -1.36 1.36 -1.33 1.33 -1.30 -1.23 1.23 -1.20 1.19 1 1 1 1 1 1 1 1 2 2 1 1 2 2 1 1 1 1 1 2 1 2 2 2 2 2 2 2 3 2 3 2 2 3 2 3 S S S S P:z P:z S S P:z P:z S S P:y P:y P:y P:y P:z P:z P:y P:z P:y P:z P:x P:x S S S S S S S S S S S S -6.626 -6.626 -6.626 -6.626 -5.426 -5.426 -6.626 -6.626 4.695 4.695 -6.626 -6.626 4.695 4.695 -5.426 -5.426 -5.426 -5.426 -5.426 4.695 -5.426 4.695 4.695 4.695 2.536 2.536 11.654 2.536 41.229 11.654 41.229 2.536 11.654 41.229 11.654 41.229 1.00 1.00 1.00 1.00 0.67 0.67 1.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.67 0.67 0.67 0.67 0.67 0.00 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 15 12 8 3 5 11 14 3 5 13 9 4 2 4 2 2 4 1 4 6 2 3 5 15 10 3 8 10 5 15 12 4 12 2 8 H H H H C C H H C C H H C C C C C C C C C C C C H H C H H C H H C H C H 2.931 0.00 30 A 21.22 20.94 10.06 9.90 -8.99 -8.92 8.36 8.23 6.19 6.14 4.55 4.49 -2.97 2.96 -2.90 2.77 -2.50 -2.39 2.29 2.27 2.24 2.21 2.18 2.04 2.02 2.01 1.97 -1.94 1.91 -1.79 -1.79 1.74 -1.71 1.71 1.71 1.70 -1.70 -1.67 1.28 1.25 1.21 1.16 1 1 1 1 2 2 1 1 1 1 1 1 2 1 2 1 2 2 1 1 1 1 1 1 1 1 1 2 1 2 2 1 2 1 3 3 2 2 1 1 1 1 S S S S P:z P:z P:z P:z S S S S P:x S P:x S P:y P:y P:x P:x P:x P:x S P:y P:y S P:x S P:x S P:z P:y S P:y S S S P:z P:z P:z S S -6.626 -6.626 -6.626 -6.626 4.695 4.695 -5.426 -5.426 -6.626 -6.626 -6.626 -6.626 4.695 -6.626 4.695 -6.626 4.695 4.695 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 -5.426 2.536 -5.426 2.536 4.695 -5.426 11.654 -5.426 41.229 41.229 11.654 4.695 -5.426 -5.426 -13.915 -13.915 1.00 1.00 1.00 1.00 0.00 0.00 0.67 0.67 1.00 1.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.00 0.67 0.00 0.00 0.67 0.00 0.67 0.00 0.00 0.00 0.00 0.67 0.67 2.00 2.00 7 16 17 18 1 6 6 1 8 12 15 10 1 9 6 13 2 4 2 4 5 3 14 5 3 11 1 16 6 7 5 2 6 4 7 16 1 3 2 4 1 6 H H H H C C C C H H H H C H C H C C C C C C H C C H C H C H C C C C H H C C C C C C 3.684 0.00 31 A 6.67 6.33 6.22 6.10 5.81 5.50 5.49 5.46 5.24 5.16 4.91 4.87 3.80 3.69 3.67 3.58 3.55 3.30 3.00 3.00 2.97 2.94 2.94 2.92 -2.29 -2.28 -2.28 -2.25 -2.25 -2.23 1.27 1.17 1.12 1.10 -1.07 -1.06 1.06 -1.06 -1.05 -1.03 1.03 -1.03 1 1 2 2 1 1 1 1 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 1 2 2 1 1 1 1 1 2 1 2 1 P:z P:z P:y P:y P:x P:x P:x P:x P:x P:x P:x P:x P:y P:y P:y P:y P:y P:y S S S S S S S S S S S S P:z P:y P:y P:z S S P:z S S S P:y S -5.426 -5.426 4.695 4.695 -5.426 -5.426 -5.426 -5.426 4.695 4.695 4.695 4.695 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 11.654 11.654 11.654 11.654 11.654 11.654 -5.426 4.695 4.695 -5.426 -6.626 -6.626 -5.426 -6.626 2.536 -6.626 4.695 -6.626 0.67 0.67 0.00 0.00 0.67 0.67 0.67 0.67 0.00 0.00 0.00 0.00 0.67 0.67 0.67 0.67 0.67 0.67 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.67 0.00 0.00 0.67 1.00 1.00 0.67 1.00 0.00 1.00 0.00 1.00 4 2 2 4 1 5 3 6 1 6 5 3 3 2 4 1 5 6 3 4 1 2 5 6 1 3 4 2 5 6 1 5 3 6 18 13 3 11 7 9 1 14 C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H C H H H C H 4.435 0.00 32 A 13.94 13.80 12.72 12.66 9.03 8.98 -7.98 -7.97 6.96 6.95 6.07 5.77 5.58 5.49 -4.62 -4.60 -4.55 -4.50 4.33 4.23 4.09 3.85 -3.73 -3.72 -3.51 3.51 -3.48 3.42 2.72 2.68 2.65 2.56 2.46 -2.45 2.41 -2.37 1.89 1.87 1.56 -1.51 -1.47 -1.43 1.41 -1.36 1.24 1.22 1.19 -1.16 -1.15 -1.15 -1.14 1.09 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 2 2 2 1 1 1 1 2 2 2 1 2 1 1 1 1 1 1 2 1 2 1 1 2 2 2 2 2 2 1 1 2 2 3 3 2 2 P:x P:x P:z P:z S S P:x P:x S S P:y P:y P:z P:z P:z P:z S S P:y P:y P:y P:y P:y P:y S S S S S P:x S P:x S P:y S P:y S S S S S P:y S P:y P:y P:y S S S S S S -5.426 -5.426 -5.426 -5.426 -6.626 -6.626 4.695 4.695 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 4.695 4.695 2.536 2.536 -5.426 -5.426 -5.426 -5.426 4.695 4.695 2.536 -6.626 2.536 -6.626 -6.626 -5.426 -6.626 -5.426 -13.915 4.695 -13.915 4.695 -13.915 -13.915 2.536 11.654 11.654 4.695 2.536 4.695 10.872 10.872 2.536 11.654 41.229 41.229 11.654 2.536 0.67 0.67 0.67 0.67 1.00 1.00 0.00 0.00 1.00 1.00 0.67 0.67 0.67 0.67 0.00 0.00 0.00 0.00 0.67 0.67 0.67 0.67 0.00 0.00 0.00 1.00 0.00 1.00 1.00 0.67 1.00 0.67 2.00 0.00 2.00 0.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 3 2 4 15 10 5 3 8 12 6 1 3 5 2 4 15 10 2 4 5 3 2 4 8 14 12 11 9 4 13 2 5 5 3 3 2 4 11 5 3 6 14 1 17 18 13 2 15 10 4 9 C C C C H H C C H H C C C C C C H H C C C C C C H H H H H C H C C C C C C C H C C C H C H H H C H H C H 4.437 0.00 33 A 13.44 12.79 10.72 10.53 10.13 9.57 -8.33 -8.08 7.63 7.35 7.27 7.00 5.81 5.75 -5.40 -5.34 4.19 4.14 4.11 3.97 3.83 -3.82 3.73 -3.67 -3.12 -2.99 2.94 2.71 -2.64 2.56 -2.55 2.30 -2.14 -2.02 -1.91 -1.86 -1.81 1.76 1.70 -1.67 1.65 1.60 1.43 1.41 -1.35 -1.35 1.23 1.19 1.13 1.12 1.05 1.00 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 2 2 2 1 1 2 1 2 1 2 2 2 2 2 1 1 2 2 2 1 1 3 3 1 1 1 1 1 1 P:x P:x S S P:y P:y P:x P:x P:y P:y P:z P:z P:z P:z S S P:x S S P:x S P:y S P:y P:y P:y S S P:z P:y P:z P:y P:y P:y S S S S S S S S S S S S P:y P:y P:x P:x S S -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 4.695 4.695 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 2.536 2.536 -5.426 -6.626 -6.626 -5.426 -6.626 4.695 -6.626 4.695 4.695 4.695 -13.915 -13.915 4.695 -5.426 4.695 -5.426 4.695 4.695 2.536 2.536 11.654 -6.626 -6.626 11.654 2.536 2.536 -6.626 -6.626 41.229 41.229 10.872 10.872 10.872 10.872 -13.915 -13.915 0.67 0.67 1.00 1.00 0.67 0.67 0.00 0.00 0.67 0.67 0.67 0.67 0.67 0.67 0.00 0.00 0.67 1.00 1.00 0.67 1.00 0.00 1.00 0.00 0.00 0.00 2.00 2.00 0.00 0.67 0.00 0.67 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.00 6 1 16 7 5 3 6 1 6 1 2 4 6 1 16 7 2 18 17 4 8 6 12 1 5 3 6 1 2 2 4 4 2 4 8 12 6 15 10 1 18 17 9 13 16 7 14 11 9 13 2 4 C C H H C C C C C C C C C C H H C H H C H C H C C C C C C C C C C C H H C H H C H H H H H H H H H H C C 5.039 0.00 34 A 9.77 9.71 9.65 9.50 6.44 6.24 4.04 4.03 -3.01 -3.01 2.70 2.64 2.46 2.45 2.41 2.28 2.22 2.21 -1.80 -1.77 1.50 1.46 1.42 1.39 1.38 1.36 1.32 1.32 1.17 1.15 1.15 1.04 2 2 1 1 1 1 2 2 2 2 2 2 1 1 1 2 2 1 2 2 2 2 2 2 2 1 2 1 3 3 1 1 S S P:x P:x P:y P:y P:y P:y S S S S P:x P:x S S S S P:z P:z P:z P:z P:y P:z P:y P:z P:z P:z S S S S 2.536 2.536 -5.426 -5.426 -5.426 -5.426 4.695 4.695 11.654 11.654 2.536 2.536 -5.426 -5.426 -13.915 2.536 2.536 -13.915 4.695 4.695 4.695 4.695 4.695 4.695 4.695 -5.426 4.695 -5.426 41.229 41.229 -6.626 -6.626 0.00 0.00 0.67 0.67 0.67 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.67 0.67 2.00 0.00 0.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.67 0.00 0.67 0.00 0.00 1.00 1.00 16 7 4 2 3 5 5 3 6 1 8 12 5 3 1 15 10 6 5 3 6 1 6 4 1 5 2 3 7 16 16 7 H H C C C C C C C C H H C C C H H C C C C C C C C C C C H H H H 5.041 0.00 35 A 8.95 8.76 7.59 7.41 7.12 7.04 3.65 3.64 3.15 3.11 3.09 3.08 3.08 3.06 -2.35 -2.30 -2.21 -2.19 2.17 2.11 1.78 1.78 1.71 1.70 1.66 1.65 -1.60 -1.54 1.38 1.35 1.13 1 1 2 2 2 2 1 1 1 2 2 1 2 2 2 2 2 2 1 1 1 1 1 2 2 1 2 2 1 1 2 P:y P:y S S S S P:x P:x P:x P:z P:z P:x P:z P:z S S S S P:y P:y S S S P:x P:x S P:y P:y P:z P:z P:y -5.426 -5.426 2.536 2.536 2.536 2.536 -5.426 -5.426 -5.426 4.695 4.695 -5.426 4.695 4.695 11.654 11.654 11.654 11.654 -5.426 -5.426 -13.915 -13.915 -13.915 4.695 4.695 -13.915 4.695 4.695 -5.426 -5.426 4.695 0.67 0.67 0.00 0.00 0.00 0.00 0.67 0.67 0.67 0.00 0.00 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.67 0.67 2.00 2.00 2.00 0.00 0.00 2.00 0.00 0.00 0.67 0.67 0.00 1 6 10 15 12 8 4 2 1 3 2 6 5 4 3 5 4 2 3 5 5 3 4 5 3 2 3 5 1 6 1 C C H H H H C C C C C C C C C C C C C C C C C C C C C C C C C 5.538 0.00 36 A 14.37 14.27 9.66 9.61 9.09 9.02 3.91 3.89 3.39 3.38 1.46 1.46 1.45 1.45 1.40 1.38 1.04 1.03 2 2 2 2 2 2 2 2 2 2 1 2 2 1 2 2 1 1 P:x P:x P:y P:y P:y P:y P:x P:x P:x P:x P:x P:z P:z P:x P:z P:z P:y P:y 4.695 4.695 4.695 4.695 4.695 4.695 4.695 4.695 4.695 4.695 10.872 4.695 4.695 10.872 4.695 4.695 10.872 10.872 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 4 1 6 5 3 5 3 1 6 13 1 6 9 5 3 17 18 C C C C C C C C C C H C C H C C H H 5.627 0.00 37 A 12.94 12.93 8.98 8.67 5.05 4.85 4.80 4.64 4.25 4.20 4.16 -4.14 -4.12 4.12 -4.04 -3.69 3.54 3.53 3.44 3.34 3.23 3.08 2.89 2.83 -1.92 -1.81 -1.74 -1.71 1.57 1.57 1.22 1.12 -1.10 1.05 1.02 -1.01 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 2 1 1 1 1 1 1 1 1 2 2 2 2 1 1 1 1 2 1 1 2 P:x P:x P:x P:x P:y P:y P:x P:x S P:z S P:x P:x P:z S S S S P:y P:y P:z P:z P:z P:z P:x P:x P:z P:z P:x P:x S S S S S S -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 4.695 4.695 -5.426 2.536 2.536 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 4.695 4.695 4.695 4.695 10.872 10.872 -6.626 -6.626 2.536 -6.626 -6.626 2.536 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.00 0.00 0.67 0.00 0.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 1.00 0.00 2 4 3 5 1 6 1 6 18 5 17 4 2 3 7 16 16 7 5 3 1 6 4 2 5 3 3 5 9 13 13 9 12 8 11 8 C C C C C C C C H C H C C C H H H H C C C C C C C C C C H H H H H H H H 5.638 0.00 38 A 12.90 12.65 11.27 10.90 8.59 8.25 4.62 4.55 4.36 4.24 -3.64 -3.44 3.29 3.24 3.08 3.05 -3.00 -2.95 -2.85 2.84 -2.73 2.62 2.57 2.55 -2.32 -2.26 1.92 1.86 -1.41 1.40 1.38 -1.38 -1.36 -1.29 1.25 1.22 1.01 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 2 2 1 2 1 1 1 2 2 1 1 2 1 1 2 2 2 1 1 2 P:y P:y P:y P:y P:z P:z P:x P:x P:x P:x P:y P:y S S S S S S S S S S S S P:y P:y P:z P:z P:x P:y P:y P:x P:x P:x P:y P:y P:x -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 4.695 4.695 -6.626 -6.626 -6.626 -6.626 2.536 2.536 2.536 -6.626 2.536 -6.626 -6.626 -6.626 4.695 4.695 -5.426 -5.426 4.695 10.872 10.872 4.695 4.695 4.695 -5.426 -5.426 4.695 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 1.00 0.00 0.00 0.67 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.67 0.67 0.00 3 5 1 6 4 2 4 2 1 6 1 6 11 14 9 13 10 15 12 10 8 15 12 8 3 5 1 6 4 18 17 2 1 6 2 4 5 C C C C C C C C C C C C H H H H H H H H H H H H C C C C C H H C C C C C C 1 6 2 6 3 6 4 6 5 6 6 6 7 1 8 1 9 1 10 1 11 1 12 1 13 1 14 1 15 1 16 1 17 1 18 1 72.0642 H H H H H H H H H H H H 7 8 9 10 11 12 13 14 15 16 17 18 2.226 2.212 0.723 2.228 0.718 2.227 0.719 0.724 2.212 2.203 0.721 0.719 27.932 27.938 29.170 27.921 29.173 27.923 29.172 29.171 27.938 27.941 29.170 29.174 30.158 30.150 29.893 30.149 29.892 30.150 29.892 29.895 30.150 30.144 29.892 29.894