AMS 2021.106 r99350 2021-12-03 2023-07-07T14:54:11.000 GEOMETRY OPTIMIZATION DFT Becke88 Perdew86 Becke88 Perdew86 2647.734464 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C 5.601298465294174 -3.75429770028709 -0.4093626583072293 C 3.532838599499657 -3.515609996001212 0.9169991024615169 C 4.362710622718751 -5.754026119799021 0.3221324141572471 H 3.347979369096362 -3.258536364178771 -1.771047379943733 H 3.923237619104584 -4.911331131143958 -2.171674685481271 H 2.421181410751752 -4.690274311056223 -1.207912808329483 H 6.173559050444479 -3.776948469298135 0.5233353230537524 H 5.476110923105813 -2.716204704698844 -0.7423440372567505 H 6.092067825846011 -4.360958810887409 -1.177836026340571 H 4.13243527675196 -3.549337575401247 1.831712606973833 H 3.443426284978921 -2.483694889866594 0.5651620315850431 N -4.17915918549435 4.103694279410623 0.2091528830513552 C -4.989409714241106 4.143396060182171 -1.06308454856061 C -2.807964630516018 4.683441735659946 -0.05272313982410752 C -4.876424496310536 4.922129439945824 1.273638620944638 C -4.04655247309144 2.683713316148018 0.6787719326403688 H -5.061283726713831 5.179203071768265 -1.414407861460613 H 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3.925190691614212 3.214313942956314 -1.875663300226553 H 2.423134483261383 3.435370763044047 -0.9119014230747626 H 6.17551212295411 4.348696604802133 0.8193467083084727 H 5.478063995615438 5.409440369401433 -0.4463326520020304 H 6.094020898355643 3.764686263212863 -0.8818246410858486 H 4.134388349261591 4.576307498699021 2.127723992228553 H 3.445379357488548 5.641950184233679 0.8611734168397638 H 2.542921916144744 4.182140298942387 1.387984372662576 H 4.871320050795212 1.785807808237835 -0.1561893020468385 H 3.364826836877115 1.965923576618568 0.8049076720005353 H 4.951197440808212 2.360565864175275 1.542421744926499 End BondOrders 1 11 1.0 1 13 1.0 1 15 1.0 1 27 1.0 1 31 1.0 1 33 1.0 2 11 1.0 2 14 1.0 2 16 1.0 2 28 1.0 2 32 1.0 2 34 1.0 3 12 1.0 3 17 1.0 3 19 1.0 3 29 1.0 3 31 1.0 3 35 1.0 4 12 1.0 4 18 1.0 4 20 1.0 4 30 1.0 4 32 1.0 4 36 1.0 5 11 1.0 5 13 1.0 5 14 1.0 5 21 1.0 5 25 1.0 5 39 1.0 6 11 1.0 6 15 1.0 6 16 1.0 6 22 1.0 6 26 1.0 6 40 1.0 7 12 1.0 7 17 1.0 7 18 1.0 7 23 1.0 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22 27 26 32 31 25 5 13 28 2 21 23 16 1 14 30 6 O O O O O O O O O O O W O O W O O O W O O W -22.260 2.00 61 A 21.42 19.15 18.37 16.02 4.04 3.33 1.61 1.25 1.25 1.08 1.03 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 28 27 29 30 36 35 13 33 17 18 14 O O O O O O O O O O O -22.255 2.00 62 A 21.43 19.01 18.74 16.87 3.04 2.82 2.34 1.95 1.45 1.22 1.06 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 21 24 22 23 41 15 42 40 13 19 17 O O O O O O O O O O O -22.236 2.00 63 A 25.47 25.29 22.11 20.58 1 1 1 1 S S S S -24.141 -24.141 -24.141 -24.141 2.00 2.00 2.00 2.00 14 16 15 13 O O O O -22.170 2.00 64 A 56.01 12.85 12.30 3.30 2.50 2.22 1.43 -1.37 1.36 1 1 1 1 1 1 1 2 1 S S S S D:x2-y2 S S P:x D:z2 -24.141 -24.141 -24.141 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34 33 21 5 28 41 24 26 27 5 5 O O O O W O O O O O W W -22.079 2.00 68 A 44.26 41.59 2.61 2.42 1.49 1.30 1.15 1.01 1 1 1 1 1 1 1 1 S S D:x2-y2 D:x2-y2 S S D:z2 D:z2 -24.141 -24.141 -4.627 -4.627 -24.141 -24.141 -4.627 -4.627 2.00 2.00 0.80 0.80 2.00 2.00 0.80 0.80 33 34 1 2 27 28 1 2 O O W W O O W W -22.075 2.00 69 A 52.77 11.90 4.64 3.42 2.95 2.52 2.43 2.41 2.32 1.84 1.66 1.28 -1.18 1.15 1.02 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 S S S S D:x2-y2 S S S S S S S P:y S S -24.141 -24.141 -24.141 -24.141 -4.627 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -0.653 -24.141 -24.141 2.00 2.00 2.00 2.00 0.80 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 2.00 2.00 40 39 22 25 6 32 31 23 33 34 26 28 6 27 29 O O O O W O O O O O O O W O O -22.051 2.00 70 A 16.31 10.21 9.92 9.81 9.40 5.73 5.49 4.46 4.01 3.81 3.26 2.84 2.76 2.45 1.58 1.27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S S S D:x2-y2 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -4.627 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.80 40 26 31 32 25 33 34 24 29 21 30 28 23 27 22 10 O O O O O O O O O O O O O O O W -21.910 2.00 71 A 17.71 17.36 16.61 16.33 14.53 14.06 1 1 1 1 1 1 S S S S S S -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 2.00 2.00 2.00 2.00 2.00 2.00 32 31 29 30 28 27 O O O O O O -21.908 2.00 72 A 17.54 17.28 16.46 15.81 14.83 14.69 1 1 1 1 1 1 S S S S S S -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 2.00 2.00 2.00 2.00 2.00 2.00 26 25 24 23 21 22 O O O O O O -21.765 2.00 73 A 61.80 10.33 6.92 3.18 3.09 3.00 2.98 2.52 1.15 1.03 1.01 1 1 1 1 1 1 1 1 1 1 1 S S D:z2 S S S S S S S P:z -24.141 -24.141 -4.627 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -43.279 2.00 2.00 0.80 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 38 12 10 37 41 42 36 35 29 24 10 O O W O O O O O O O W -21.746 2.00 74 A 64.21 7.80 6.94 3.04 2.97 2.96 2.78 2.50 1.06 -1.03 1 1 1 1 1 1 1 1 1 2 S S D:z2 S S S S S P:z P:z -24.141 -24.141 -4.627 -24.141 -24.141 -24.141 -24.141 -24.141 -43.279 -0.653 2.00 2.00 0.80 2.00 2.00 2.00 2.00 2.00 2.00 0.00 37 11 9 40 34 33 39 38 9 9 O O W O O O O O W W -21.355 2.00 75 A 54.87 23.27 4.23 4.15 4.13 3.89 1 1 1 1 1 1 S S S S S S -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 2.00 2.00 2.00 2.00 2.00 2.00 12 38 41 42 36 35 O O O O O O -21.311 2.00 76 A 56.44 19.97 4.67 4.62 4.53 4.42 1 1 1 1 1 1 S S S S S S -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 2.00 2.00 2.00 2.00 2.00 2.00 11 37 39 34 33 40 O O O O O O -19.713 2.00 77 A 33.68 11.92 8.67 8.45 8.05 5.10 4.86 4.30 4.16 2.40 2.17 1.40 1.21 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:y S S S S P:x P:z S S S S S -13.915 -7.230 -6.626 -6.626 -6.626 -13.915 -7.230 -7.230 -13.915 -6.626 -6.626 -13.915 -6.626 2.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 2.00 1.00 1.00 2.00 1.00 98 91 43 44 46 96 91 91 95 51 47 97 54 C N H H H C N N C H H C H -19.666 2.00 78 A 33.60 10.12 8.64 8.31 8.17 6.25 6.07 4.97 2.66 2.45 1.98 1.69 1.38 1.31 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:x S S S S P:y P:z S S S S S P:z P:y -13.915 -7.230 -6.626 -6.626 -6.626 -13.915 -7.230 -7.230 -6.626 -13.915 -13.915 -6.626 -6.626 10.872 10.872 2.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 1.00 2.00 2.00 1.00 1.00 0.00 0.00 108 94 84 82 83 109 94 94 87 107 110 81 89 84 83 C N H H H C N N H C C H H H H -19.646 2.00 79 A 33.69 10.18 8.61 8.31 8.29 7.27 5.99 3.69 2.53 2.33 2.26 1.59 1.52 1.32 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:y S S S P:x S P:z S S S S S P:z P:x -13.915 -7.230 -6.626 -6.626 -6.626 -7.230 -13.915 -7.230 -6.626 -13.915 -13.915 -6.626 -6.626 10.872 10.872 2.00 1.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 2.00 2.00 1.00 1.00 0.00 0.00 101 92 61 62 63 92 99 92 56 102 100 64 60 61 63 C N H H H N C N H C C H H H H -19.639 2.00 80 A 33.54 9.22 8.61 8.24 8.20 6.88 6.36 5.06 2.61 2.25 2.13 1.56 1.49 1.31 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:x S S S P:y S P:z S S S S S P:z P:y -13.915 -7.230 -6.626 -6.626 -6.626 -7.230 -13.915 -7.230 -6.626 -13.915 -13.915 -6.626 -6.626 10.872 10.872 2.00 1.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 2.00 2.00 1.00 1.00 0.00 0.00 106 93 78 77 76 93 103 93 67 104 105 71 74 78 76 C N H H H N C N H C C H H H H -19.408 2.00 81 A 22.85 20.31 14.28 8.59 8.43 7.46 5.30 3.98 1.90 1.47 1 1 1 1 1 1 1 1 1 1 S S P:x P:y S S S S S S -13.915 -13.915 -7.230 -7.230 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 96 95 91 91 50 49 52 48 47 51 C C N N H H H H H H -19.283 2.00 82 A 25.42 18.05 13.73 8.26 6.82 5.53 4.79 3.41 2.41 2.31 2.08 1.35 -1.09 1 1 1 1 1 1 1 1 1 1 1 1 2 S P:z S S S S P:x S S S S S P:z -13.915 -7.230 -13.915 -6.626 -6.626 -6.626 -7.230 -13.915 -6.626 -6.626 -6.626 -6.626 4.695 2.00 1.00 2.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 1.00 1.00 0.00 109 94 107 85 86 80 94 110 87 88 79 81 110 C N C H H H N C H H H H C -19.258 2.00 83 A 26.70 19.70 8.44 7.98 7.82 7.46 4.05 3.73 2.33 2.12 1.93 -1.13 -1.07 -1.03 1 1 1 1 1 1 1 1 1 1 1 2 2 2 S P:z S S S S S S S P:x P:y P:z P:z P:z -13.915 -7.230 -13.915 -6.626 -6.626 -13.915 -6.626 -6.626 -6.626 -7.230 -7.230 4.695 4.695 4.695 2.00 1.00 2.00 1.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 99 92 102 55 57 100 66 58 56 92 92 100 102 101 C N C H H C H H H N N C C C -19.252 2.00 84 A 26.43 18.13 8.17 7.90 7.90 7.83 3.92 3.85 2.89 2.65 2.34 -1.05 1.04 -1.02 1 1 1 1 1 1 1 1 1 1 1 2 1 2 S P:z S S S S S S P:y P:x S P:z S P:z -13.915 -7.230 -13.915 -6.626 -13.915 -6.626 -6.626 -6.626 -7.230 -7.230 -6.626 4.695 -6.626 4.695 2.00 1.00 2.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 103 93 105 68 104 69 73 70 93 93 67 105 74 104 C N C H C H H H N N H C H C -19.199 2.00 85 A 26.25 16.35 15.81 8.62 7.71 6.80 5.76 2.65 1.75 1.49 1.00 1 1 1 1 1 1 1 1 1 1 1 S P:y S S P:x S S S S S S -13.915 -7.230 -13.915 -6.626 -7.230 -6.626 -6.626 -6.626 -6.626 -6.626 -13.915 2.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 110 94 107 90 94 79 88 80 89 86 109 C N C H N H H H H H C -19.189 2.00 86 A 29.38 18.37 7.90 7.87 7.58 4.87 4.52 3.99 3.43 3.01 1.63 1.32 -1.15 1 1 1 1 1 1 1 1 1 1 1 1 2 S P:z S S S S S P:x S S P:y S P:z -13.915 -7.230 -6.626 -13.915 -6.626 -13.915 -6.626 -7.230 -6.626 -6.626 -7.230 -6.626 7.792 2.00 1.00 1.00 2.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 97 91 53 95 45 96 48 91 52 54 91 46 91 C N H C H C H N H H N H N -19.187 2.00 87 A 22.06 21.03 13.71 10.54 8.11 7.93 4.43 4.11 1.24 1.18 1 1 1 1 1 1 1 1 1 1 S S P:x P:y S S S S S S -13.915 -13.915 -7.230 -7.230 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 100 102 92 92 59 65 58 66 60 64 C C N N H H H H H H -19.176 2.00 88 A 21.63 21.48 13.35 10.92 8.05 8.00 4.30 4.22 1.17 1.17 1 1 1 1 1 1 1 1 1 1 S S P:y P:x S S S S S S -13.915 -13.915 -7.230 -7.230 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 104 105 93 93 72 75 70 73 71 74 C C N N H H H H H H -16.394 2.00 89 A 10.44 8.40 7.16 6.95 5.18 4.48 4.42 4.34 4.33 4.15 4.12 3.98 3.92 3.55 2.65 2.49 2.28 2.18 1.68 1.54 -1.48 1.37 1.28 -1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 S S S S S S S S S S S S S S P:y S S P:y S P:z S P:x P:x S -18.745 -13.915 -13.915 -13.915 -13.915 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -5.426 -6.626 -6.626 -5.426 -6.626 -5.426 2.536 -5.426 -5.426 2.536 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 0.67 1.00 0.67 0.00 0.67 0.67 0.00 91 97 95 96 98 45 53 50 49 52 43 48 44 46 98 47 51 96 54 95 54 95 98 51 N C C C C H H H H H H H H H C H H C H C H C C H -16.335 2.00 90 A 10.43 8.03 7.68 6.84 5.25 4.58 4.51 4.09 4.04 4.03 4.02 4.01 3.84 3.77 3.20 2.62 2.42 2.39 2.38 2.17 1.87 1.54 -1.42 -1.27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 S S S S S S S S S S S S S S P:z S P:x P:y P:x S S P:y S S -18.745 -13.915 -13.915 -13.915 -13.915 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -5.426 -6.626 -5.426 -5.426 -5.426 -6.626 -6.626 -5.426 2.536 2.536 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.00 0.00 94 110 107 109 108 90 79 84 85 80 88 86 82 83 109 87 108 110 107 81 89 108 89 81 N C C C C H H H H H H H H H C H C C C H H C H H -16.317 2.00 91 A 10.38 7.82 7.75 6.84 5.22 4.51 4.50 4.06 4.02 4.02 4.02 4.02 3.78 3.78 3.13 2.43 2.41 2.39 2.23 2.14 2.00 1.76 -1.36 -1.28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 S S S S S S S S S S S S S S P:z S P:x P:y P:y S S P:x S S -18.745 -13.915 -13.915 -13.915 -13.915 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -5.426 -6.626 -5.426 -5.426 -5.426 -6.626 -6.626 -5.426 2.536 2.536 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.00 0.00 92 100 102 99 101 59 65 61 57 55 66 58 62 63 99 56 100 101 102 64 60 101 60 64 N C C C C H H H H H H H H H C H C C C H H C H H -16.309 2.00 92 A 10.39 7.86 7.81 6.79 5.27 4.52 4.51 4.10 4.05 4.05 4.03 4.00 3.79 3.79 3.23 2.43 2.38 2.32 2.22 2.05 1.96 1.72 -1.39 -1.34 -1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 S S S S S S S S S S S S S S P:z P:y S P:x P:x S S P:y S S S -18.745 -13.915 -13.915 -13.915 -13.915 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 2.536 2.536 2.536 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.00 0.00 0.00 93 105 104 103 106 75 72 78 70 73 68 69 76 77 103 105 67 104 106 71 74 106 74 71 67 N C C C C H H H H H H H H H C C H C C H H C H H H -13.907 2.00 93 A 16.78 8.75 7.75 7.14 6.64 5.88 4.90 4.73 4.07 3.59 3.58 2.96 2.60 2.24 1.94 1.94 1.91 1.80 1.26 1.10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:y P:y P:z P:x S P:x S S P:z S S S S P:y S S S S -7.230 -5.426 -5.426 -5.426 -7.230 -5.426 -6.626 -7.230 -6.626 -6.626 -5.426 -6.626 -6.626 -13.915 -6.626 -5.426 -6.626 -6.626 -6.626 -6.626 1.00 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.00 1.00 0.67 1.00 1.00 2.00 1.00 0.67 1.00 1.00 1.00 1.00 91 96 95 98 91 98 46 91 50 49 97 44 52 98 43 97 45 48 54 53 N C C C N C H N H H C H H C H C H H H H -13.844 2.00 94 A 13.37 7.81 7.24 6.94 5.45 3.98 3.83 3.74 3.55 3.52 3.33 3.25 3.20 3.19 2.71 2.56 2.47 2.47 2.23 2.05 2.01 1.54 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:x P:z P:y S P:x S S P:z P:x P:y S P:z P:y P:z S S S S S S -7.230 -7.230 -5.426 -7.230 -5.426 -6.626 -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -6.626 -6.626 -13.915 -6.626 -6.626 -6.626 1.00 1.00 0.67 1.00 0.67 1.00 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.00 2.00 1.00 1.00 1.00 94 94 108 94 108 83 110 85 82 107 109 107 86 109 109 110 88 80 108 84 79 90 N N C N C H C H H C C C H C C C H H C H H H -13.824 2.00 95 A 13.21 9.58 7.35 5.59 5.16 4.19 3.69 3.69 3.68 3.58 3.42 3.35 2.93 2.80 2.72 2.53 2.40 2.38 2.22 2.13 1.92 1.78 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:y P:x P:z P:y S S P:x P:z S S P:z P:y P:x S P:z S S S S S -7.230 -7.230 -5.426 -5.426 -7.230 -5.426 -6.626 -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 -13.915 -6.626 -6.626 -6.626 1.00 1.00 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 1.00 2.00 1.00 1.00 1.00 92 92 101 101 92 100 63 62 102 99 55 57 102 99 99 58 100 66 101 61 65 59 N N C C N C H H C C H H C C C H C H C H H H -13.816 2.00 96 A 11.76 9.11 7.08 7.04 5.54 3.78 3.74 3.66 3.50 3.44 3.39 3.22 3.16 3.16 2.89 2.87 2.51 2.39 2.22 2.01 1.80 1.70 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:x P:z P:y S S P:x S S P:y P:z P:z P:x P:y P:z S S S S S S -7.230 -7.230 -5.426 -7.230 -5.426 -6.626 -6.626 -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -6.626 -13.915 -6.626 -6.626 -6.626 1.00 1.00 0.67 1.00 0.67 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 2.00 1.00 1.00 1.00 93 93 106 93 106 77 76 105 68 69 104 103 104 103 103 105 73 70 106 78 72 75 N N C N C H H C H H C C C C C C H H C H H H -13.785 2.00 97 A 15.69 9.10 7.43 5.93 5.31 5.23 5.16 5.03 4.09 4.05 4.01 3.39 3.07 2.91 2.82 2.63 2.23 2.05 1.33 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:y S S P:z P:x P:y P:y S S S S S S S P:x P:y S P:z -7.230 -5.426 -7.230 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -6.626 -6.626 -6.626 -6.626 -13.915 -13.915 -5.426 -5.426 -6.626 -7.230 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 1.00 2.00 2.00 0.67 0.67 1.00 1.00 91 95 91 48 43 96 98 98 96 52 51 44 53 47 95 96 97 97 45 91 N C N H H C C C C H H H H H C C C C H N -13.713 2.00 98 A 15.57 9.52 6.68 5.12 4.69 4.51 4.26 4.07 3.73 3.72 3.69 3.59 3.39 3.37 2.70 2.32 2.15 1.85 1.66 1.61 1.48 1.18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:x S S P:y S P:x P:x P:z S S S S S P:z P:y S S S P:y S -7.230 -5.426 -5.426 -13.915 -6.626 -5.426 -6.626 -7.230 -5.426 -5.426 -6.626 -6.626 -6.626 -6.626 -6.626 -5.426 -7.230 -6.626 -6.626 -6.626 -5.426 -6.626 1.00 0.67 0.67 2.00 1.00 0.67 1.00 1.00 0.67 0.67 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 0.67 1.00 91 98 95 97 46 96 45 91 97 97 54 49 50 53 44 96 91 47 52 43 97 51 N C C C H C H N C C H H H H H C N H H H C H -13.709 2.00 99 A 16.44 9.15 7.46 7.02 6.41 6.14 6.00 4.61 4.31 3.36 2.86 2.72 2.67 2.58 2.57 2.13 2.03 1.98 1.39 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:x P:x S S S S S S S P:z S S P:x P:y P:x P:x S -7.230 -5.426 -5.426 -7.230 -5.426 -6.626 -6.626 -6.626 -6.626 -6.626 -13.915 -6.626 -5.426 -6.626 -13.915 -5.426 -5.426 -5.426 -5.426 -6.626 1.00 0.67 0.67 1.00 0.67 1.00 1.00 1.00 1.00 1.00 2.00 1.00 0.67 1.00 2.00 0.67 0.67 0.67 0.67 1.00 94 108 109 94 107 84 79 87 90 86 109 82 110 81 107 110 107 109 108 88 N C C N C H H H H H C H C H C C C C C H -13.684 2.00 100 A 19.09 10.17 8.26 6.83 5.97 5.66 5.17 4.04 3.25 2.94 2.69 2.39 2.06 1.85 1.74 1.71 1.42 1.35 1.32 1.26 1.26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z S S S S P:y S P:x P:y P:x S P:z P:y P:x S S S P:y S -7.230 -5.426 -5.426 -6.626 -6.626 -6.626 -6.626 -5.426 -13.915 -5.426 -7.230 -5.426 -6.626 -5.426 -5.426 -7.230 -13.915 -6.626 -6.626 -5.426 -6.626 1.00 0.67 0.67 1.00 1.00 1.00 1.00 0.67 2.00 0.67 1.00 0.67 1.00 0.67 0.67 1.00 2.00 1.00 1.00 0.67 1.00 92 101 99 61 65 59 56 102 99 100 92 102 57 100 100 92 102 55 62 99 64 N C C H H H H C C C N C H C C N C H H C H -13.678 2.00 101 A 15.77 8.82 6.07 5.38 4.95 4.42 4.40 4.08 3.94 3.89 3.61 3.40 2.99 2.97 2.68 2.08 1.87 1.62 1.56 1.42 1.25 1.20 1.19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y S P:x S S S P:y S S P:x S P:x P:z S S S S P:x P:z P:z P:y -7.230 -5.426 -5.426 -6.626 -7.230 -6.626 -13.915 -6.626 -5.426 -6.626 -6.626 -5.426 -6.626 -5.426 -5.426 -6.626 -6.626 -13.915 -6.626 -5.426 -7.230 -5.426 -5.426 1.00 0.67 0.67 1.00 1.00 1.00 2.00 1.00 0.67 1.00 1.00 0.67 1.00 0.67 0.67 1.00 1.00 2.00 1.00 0.67 1.00 0.67 0.67 94 110 108 83 94 80 110 89 109 85 88 108 82 107 107 90 81 107 86 109 94 109 107 N C C H N H C H C H H C H C C H H C H C N C C -13.676 2.00 102 A 17.68 10.06 8.66 7.00 6.11 5.84 5.31 3.69 3.68 3.19 3.01 2.58 2.41 2.08 1.86 1.61 1.39 1.36 1.18 1.15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z S S S S P:x P:x S P:y P:y P:y P:x S P:z S S S S -7.230 -5.426 -5.426 -6.626 -6.626 -6.626 -6.626 -7.230 -5.426 -13.915 -5.426 -5.426 -7.230 -5.426 -6.626 -5.426 -13.915 -6.626 -6.626 -6.626 1.00 0.67 0.67 1.00 1.00 1.00 1.00 1.00 0.67 2.00 0.67 0.67 1.00 0.67 1.00 0.67 2.00 1.00 1.00 1.00 93 106 103 78 72 75 67 93 104 103 105 104 93 105 68 105 104 69 77 71 N C C H H H H N C C C C N C H C C H H H -13.669 2.00 103 A 13.12 9.15 6.77 5.94 5.04 4.96 4.70 4.45 4.35 4.28 3.77 3.64 3.52 3.30 3.16 2.88 2.71 2.63 2.52 1.73 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:x P:x P:y S S P:y S S S P:x S S S S P:z S P:y P:z -7.230 -7.230 -5.426 -5.426 -5.426 -6.626 -6.626 -5.426 -6.626 -6.626 -6.626 -5.426 -13.915 -6.626 -6.626 -13.915 -5.426 -6.626 -5.426 -5.426 1.00 1.00 0.67 0.67 0.67 1.00 1.00 0.67 1.00 1.00 1.00 0.67 2.00 1.00 1.00 2.00 0.67 1.00 0.67 0.67 92 92 100 101 102 63 66 101 58 62 60 99 100 55 64 102 102 57 99 100 N N C C C H H C H H H C C H H C C H C C -13.658 2.00 104 A 12.82 9.49 6.77 5.90 5.70 4.91 4.68 4.51 4.41 4.38 3.70 3.59 3.47 3.28 3.23 3.01 2.75 2.72 2.12 1.53 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:y P:y P:x S S P:x S S S P:y S S S S S P:x P:z P:z -7.230 -7.230 -5.426 -5.426 -5.426 -6.626 -6.626 -5.426 -6.626 -6.626 -6.626 -5.426 -13.915 -6.626 -6.626 -13.915 -6.626 -5.426 -5.426 -5.426 1.00 1.00 0.67 0.67 0.67 1.00 1.00 0.67 1.00 1.00 1.00 0.67 2.00 1.00 1.00 2.00 1.00 0.67 0.67 0.67 93 93 105 106 104 76 70 106 73 77 74 103 105 69 71 104 68 103 104 105 N N C C C H H C H H H C C H H C H C C C -11.859 2.00 105 A 19.00 12.43 11.64 6.63 5.87 5.84 4.63 4.61 3.92 2.78 2.77 2.14 2.01 1.61 1.47 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z S P:z S S P:y S S P:y P:z P:z P:y S P:y P:x -5.426 -6.626 -5.426 -6.626 -6.626 -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 0.67 1.00 0.67 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 98 46 96 44 50 95 49 52 97 97 95 98 45 96 95 C H C H H C H H C C C C H C C -11.852 2.00 106 A 12.71 10.69 7.44 7.25 6.42 6.10 5.63 4.84 3.91 3.73 3.36 2.74 2.62 2.05 1.74 1.64 1.53 1.37 1.04 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S P:x S P:y P:x P:x S P:z S S P:y P:y P:y S S P:z S S P:y -5.426 -6.626 -5.426 -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -6.626 -6.626 -5.426 -6.626 -6.626 -9.204 0.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 0.67 1.00 1.00 0.67 1.00 1.00 1.33 98 43 96 48 98 95 97 44 95 53 52 95 96 97 51 45 97 47 46 19 C H C H C C C H C H H C C C H H C H H O -11.812 2.00 107 A 11.65 9.87 9.02 8.88 8.83 6.74 6.40 6.15 5.59 5.37 3.09 2.43 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y S P:x S P:y P:z P:z S P:x S S S P:x S -5.426 -6.626 -5.426 -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 -6.626 -6.626 -5.426 -6.626 0.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.67 1.00 108 82 108 83 109 110 107 86 109 85 88 80 110 81 C H C H C C C H C H H H C H -11.793 2.00 108 A 6.09 5.80 5.68 5.46 5.42 4.41 4.15 3.67 3.65 2.94 2.84 2.80 2.79 2.70 2.18 2.01 1.91 1.78 1.57 1.23 1.22 1.07 1.06 1.05 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:x P:y P:x P:z S P:z S S P:z P:x S P:y P:y P:x S S S S S P:y P:z P:y S P:x -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 -6.626 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -6.626 -6.626 -6.626 -6.626 -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.00 1.00 1.00 1.00 0.67 0.67 0.67 1.00 0.67 62 101 101 99 108 63 100 57 84 102 110 55 99 107 109 58 79 90 83 66 106 107 108 76 102 H C C C C H C H H C C H C C C H H H H H C C C H C -11.789 2.00 109 A 11.04 7.38 6.07 4.72 3.92 3.45 2.99 2.81 2.14 2.03 1.96 1.91 1.84 1.77 1.74 1.68 1.66 1.61 1.54 1.51 1.38 1.35 1.25 1.24 1.23 1.21 1.16 1.07 1.07 1.06 1.05 1.05 1.04 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z S P:y P:x S S P:x P:y P:x S S P:y P:z S S P:x S P:y P:y S P:x S P:z P:z S P:y P:z S P:y P:z P:x P:z S S -5.426 -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 -6.626 -5.426 -5.426 -6.626 -5.426 -6.626 -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -6.626 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 108 84 107 110 79 90 109 109 101 82 83 106 110 63 77 106 62 101 103 76 99 87 105 107 80 99 102 68 108 104 103 100 55 57 C H C C H H C C C H H C C H H C H C C H C H C C H C C H C C C C H H -11.782 2.00 110 A 7.73 7.23 7.06 6.24 6.19 4.96 4.39 4.24 4.15 3.94 3.75 3.41 2.60 2.24 2.17 1.98 1.94 1.75 1.66 1.24 1.09 1.06 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y S P:x P:y S P:z S P:z P:x S P:x S P:y P:z S P:y S S S P:x S S P:y -5.426 -6.626 -5.426 -5.426 -6.626 -5.426 -6.626 -5.426 -5.426 -6.626 -5.426 -6.626 -5.426 -5.426 -6.626 -5.426 -6.626 -6.626 -6.626 -5.426 -6.626 -6.626 -5.426 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.67 1.00 1.00 0.67 106 77 106 103 76 105 68 104 103 69 101 63 99 102 73 101 55 62 70 99 57 66 100 C H C C H C H C C H C H C C H C H H H C H H C -11.777 2.00 111 A 15.59 9.85 7.62 6.43 5.13 5.04 3.84 3.83 3.00 2.86 2.39 1.93 1.81 1.60 1.41 1.35 1.30 1.24 1.22 1.08 1.03 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z S P:x P:y S S P:y P:x P:z S S P:z S P:z S S S P:x P:x S S S -5.426 -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -6.626 -6.626 -5.426 -6.626 -5.426 -6.626 -6.626 -6.626 -5.426 -5.426 -6.626 -6.626 -6.626 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 1.00 1.00 1.00 101 61 102 100 65 59 99 99 100 62 63 102 56 106 58 66 57 103 105 78 55 76 C H C C H H C C C H H C H C H H H C C H H H -11.761 2.00 112 A 15.29 10.16 7.90 7.25 5.23 5.18 4.36 3.93 2.78 2.71 2.38 1.91 1.87 1.84 1.45 1.44 1.40 1.39 1.32 1.21 1.12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z S P:y P:x S S P:x P:y S S P:z P:z S P:z S P:y P:x S S S S -5.426 -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -6.626 -5.426 -6.626 -5.426 -5.426 -6.626 -6.626 -6.626 -6.626 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 1.00 1.00 106 78 104 105 72 75 103 103 77 76 105 104 67 101 70 106 106 73 68 61 69 C H C C H H C C H H C C H C H C C H H H H -11.612 2.00 113 A 8.32 8.24 8.19 8.06 2.44 2.41 2.37 2.30 2.30 2.27 2.26 2.25 2.23 2.23 2.22 2.18 2.15 2.13 2.10 2.10 2.08 2.02 2.01 1.95 1.85 1.84 1.75 1.71 1.68 1.60 1.16 1.14 1.11 1.08 1.03 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 P:z P:z P:z P:z P:z P:z P:z P:z D:z2 D:z2 D:z2 D:z2 D:z2 D:z2 D:z2 P:z D:z2 P:y P:z P:z P:y P:x P:z P:x P:x P:x P:y P:y D:z2 D:z2 D:z2 D:z2 D:z2 D:z2 D:z2 D:z2 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -4.627 3.974 3.974 3.974 3.974 3.974 3.974 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 0.00 0.00 0.00 0.00 0.00 0.00 31 25 26 32 24 21 30 27 7 6 3 1 8 5 4 29 2 23 23 28 22 29 22 28 27 30 24 21 10 9 8 3 5 4 1 7 O O O O O O O O W W W W W W W O W O O O O O O O O O O O W W W W W W W W -11.572 2.00 114 A 6.57 6.44 6.34 6.30 4.20 4.04 3.29 3.25 3.25 3.24 2.75 2.74 2.64 2.63 1.97 1.95 1.91 1.88 1.80 1.79 1.78 1.72 1.70 1.69 1.66 1.64 1.57 1.55 1.47 1.43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:z D:x2-y2 D:x2-y2 D:z2 D:z2 D:z2 D:z2 D:z2 D:z2 D:z2 D:z2 P:z P:z P:z P:z P:y P:y P:z P:x P:z P:x P:z P:z P:x P:x P:y P:y -9.204 -9.204 -9.204 -9.204 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 31 26 25 32 10 9 3 7 4 8 1 6 2 5 24 21 30 27 23 22 29 29 28 28 23 22 27 30 24 21 O O O O W W W W W W W W W W O O O O O O O O O O O O O O O O -11.493 2.00 115 A 6.01 5.97 5.96 5.88 5.04 4.94 4.91 4.80 3.38 3.27 3.21 3.18 2.11 2.07 2.01 1.96 1.66 1.65 1.63 1.59 1.14 1.13 1.12 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:y P:x P:x P:y P:y P:x D:x2-y2 D:x2-y2 D:x2-y2 D:x2-y2 P:y P:x P:y P:x P:y P:x P:x P:y D:x2-y2 D:x2-y2 D:x2-y2 D:x2-y2 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -4.627 -4.627 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -4.627 -4.627 -4.627 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 0.80 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 0.80 0.80 19 20 17 18 17 18 19 20 3 7 8 4 16 14 13 15 14 13 16 15 2 5 6 1 O O O O O O O O W W W W O O O O O O O O W W W W -11.438 2.00 116 A 6.70 6.70 6.48 6.39 5.28 5.26 5.17 5.17 3.56 3.55 3.53 3.51 1.68 1.65 1.63 1.62 1.61 1.44 1.38 1.37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:y P:x P:y P:x P:x P:y D:x2-y2 D:x2-y2 D:x2-y2 D:x2-y2 P:x P:y P:y P:x P:y P:x P:x P:y -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -4.627 -4.627 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 0.80 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 13 15 16 14 15 16 13 14 1 5 6 2 19 17 20 18 19 17 20 18 O O O O O O O O W W W W O O O O O O O O -11.108 2.00 117 A 18.29 18.06 5.51 5.38 4.59 4.56 1.82 1.76 1.74 1.73 1.70 1.69 1.52 1.35 1.33 1.21 1.18 1.15 1.13 1.12 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 P:z P:z D:z2 D:z2 D:z2 D:z2 P:z P:z D:z2 P:x P:z P:x D:z2 P:z P:x D:z2 P:x D:z2 P:z P:z -9.204 -9.204 -4.627 -4.627 -4.627 -4.627 -9.204 -9.204 3.974 -9.204 -9.204 -9.204 3.974 -9.204 -9.204 3.974 -9.204 3.974 -9.204 -9.204 1.33 1.33 0.80 0.80 0.80 0.80 1.33 1.33 0.00 1.33 1.33 1.33 0.00 1.33 1.33 0.00 1.33 0.00 1.33 1.33 32 31 4 3 1 2 27 30 3 30 28 29 4 29 28 2 27 1 25 26 O O W W W W O O W O O O W O O W O W O O -11.105 2.00 118 A 19.70 19.47 5.59 5.46 5.07 4.94 2.08 1.93 1.82 1.69 1.66 1.58 1.58 1.56 1.49 1.45 1.23 1.23 1.23 1.20 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 2 1 1 P:z P:z D:z2 D:z2 D:z2 D:z2 P:z P:z P:y P:z D:z2 P:z P:y P:y D:z2 D:z2 P:z D:z2 P:y P:z -9.204 -9.204 -4.627 -4.627 -4.627 -4.627 -9.204 -9.204 -9.204 -9.204 3.974 -9.204 -9.204 -9.204 3.974 3.974 -9.204 3.974 -9.204 -9.204 1.33 1.33 0.80 0.80 0.80 0.80 1.33 1.33 1.33 1.33 0.00 1.33 1.33 1.33 0.00 0.00 1.33 0.00 1.33 1.33 26 25 7 8 6 5 21 24 23 22 8 23 22 24 7 5 32 6 21 31 O O W W W W O O O O W O O O W W O W O O -11.030 2.00 119 A 3.35 2.20 2.17 1.98 1.83 1.81 1.78 1.76 1.68 1.65 1.56 1.55 1.52 1.52 1.46 1.43 1.41 1.41 1.31 1.31 1.29 1.27 1.24 1.18 1.11 1.10 1.09 1.07 1.06 1.06 1.05 1.05 1.04 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:z P:z P:y D:xy P:y P:x S P:x D:xy P:z S P:z S S D:yz P:y P:x D:yz P:x D:xz P:z P:x D:xz D:xz D:yz P:z P:y P:x P:x S S P:z P:z -6.626 -9.204 -9.204 -9.204 -4.627 -5.426 -5.426 -6.626 -9.204 -4.627 -9.204 -6.626 -9.204 -6.626 -6.626 -4.627 -9.204 -7.230 -4.627 -9.204 -4.627 -9.204 -5.426 -4.627 -4.627 -4.627 -9.204 -9.204 -5.426 -9.204 -6.626 -6.626 -9.204 -9.204 1.00 1.33 1.33 1.33 0.80 0.67 0.67 1.00 1.33 0.80 1.33 1.00 1.33 1.00 1.00 0.80 1.33 1.00 0.80 1.33 0.80 1.33 0.67 0.80 0.80 0.80 1.33 1.33 0.67 1.33 1.00 1.00 1.33 1.33 54 31 32 19 8 97 98 47 19 3 15 46 19 89 71 3 31 91 1 26 8 17 97 6 7 4 18 29 95 25 51 74 16 20 H O O O W C C H O W O H O H H W O N W O W O C W W W O O C O H H O O -10.983 2.00 120 A 5.07 3.29 3.18 3.13 2.35 2.24 2.20 2.18 2.16 2.08 2.05 1.95 1.82 1.78 1.63 1.61 1.53 1.50 1.49 1.38 1.28 1.26 1.24 1.17 1.13 1.05 1.04 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:y P:y S P:x P:y P:x P:x P:y S P:x S P:z P:z D:xy P:y S S P:x P:x P:x D:xy P:z D:xy P:y P:x P:z P:z -6.626 -9.204 -9.204 -6.626 -9.204 -5.426 -9.204 -9.204 -9.204 -6.626 -5.426 -6.626 -9.204 -9.204 -4.627 -5.426 -6.626 -6.626 -5.426 -5.426 -7.230 -4.627 -5.426 -4.627 -7.230 -7.230 -9.204 -9.204 1.00 1.33 1.33 1.00 1.33 0.67 1.33 1.33 1.33 1.00 0.67 1.00 1.33 1.33 0.80 0.67 1.00 1.00 0.67 0.67 1.00 0.80 0.67 0.80 1.00 1.00 1.33 1.33 47 19 18 56 12 95 19 18 12 44 95 60 25 26 7 99 51 64 99 98 91 8 98 4 92 92 32 31 H O O H O C O O O H C H O O W C H H C C N W C W N N O O -10.941 2.00 121 A 5.23 3.45 2.68 2.59 2.51 2.39 2.16 2.08 2.02 1.96 1.81 1.78 1.69 1.66 1.55 1.44 1.36 1.36 1.34 1.23 1.15 1.11 1.11 1.09 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:x P:y D:xy S P:x P:y P:y S P:x P:z S S P:x P:y P:y P:y S D:xy S D:xy P:x S P:y P:y P:y -6.626 -9.204 -9.204 -4.627 -6.626 -5.426 -5.426 -9.204 -6.626 -9.204 -5.426 -6.626 -6.626 -9.204 -9.204 -5.426 -5.426 -6.626 -4.627 -6.626 -4.627 -5.426 -6.626 -5.426 -5.426 -7.230 1.00 1.33 1.33 0.80 1.00 0.67 0.67 1.33 1.00 1.33 0.67 1.00 1.00 1.33 1.33 0.67 0.67 1.00 0.80 1.00 0.80 0.67 1.00 0.67 0.67 1.00 67 20 20 4 87 103 103 12 89 13 106 78 44 18 13 109 96 56 8 74 1 109 43 99 98 94 H O O W H C C O H O C H H O O C C H W H W C H C C N -10.892 2.00 122 A 9.96 9.64 9.43 3.87 3.84 3.51 3.17 3.11 3.00 2.53 2.49 1.84 1.70 1.68 1.49 1.47 1.28 1.24 1.20 1.18 1.16 1.05 1.04 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 P:y S S P:y S S P:x P:z P:x S P:y P:z S P:z P:x P:x P:y S P:y P:x S P:y P:z P:y -5.426 -6.626 -6.626 -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -6.626 -7.230 -7.230 -6.626 -5.426 -7.230 -5.426 -9.204 -6.626 -9.204 -9.204 -6.626 -5.426 -5.426 4.695 0.67 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 1.00 0.67 1.33 1.00 1.33 1.33 1.00 0.67 0.67 0.00 96 43 51 98 87 84 98 108 95 49 91 94 48 109 91 109 35 44 18 13 46 109 96 96 C H H C H H C C C H N N H C N C O H O O H C C C -10.880 2.00 123 A 5.34 3.83 3.31 3.29 3.24 3.04 2.88 2.64 2.44 2.35 2.34 2.20 2.11 2.08 1.95 1.73 1.62 1.43 1.40 1.38 1.26 1.22 1.22 1.13 1.06 1.05 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:z S P:x P:z P:z S S P:z P:y P:z P:z S S P:x S S S S P:z P:y P:z D:xy S P:y P:x P:x -6.626 -5.426 -6.626 -5.426 -7.230 -5.426 -6.626 -6.626 -5.426 -9.204 -5.426 -5.426 -6.626 -6.626 -9.204 -6.626 -6.626 -6.626 -6.626 -7.230 -5.426 -5.426 -4.627 -6.626 -9.204 -9.204 -5.426 1.00 0.67 1.00 0.67 1.00 0.67 1.00 1.00 0.67 1.33 0.67 0.67 1.00 1.00 1.33 1.00 1.00 1.00 1.00 1.00 0.67 0.67 0.80 1.00 1.33 1.33 0.67 87 98 46 109 91 96 78 84 106 13 108 95 47 44 11 67 50 77 51 93 109 103 5 54 16 13 97 H C H C N C H H C O C C H H O H H H H N C C W H O O C -10.865 2.00 124 A 5.57 4.07 3.63 3.24 3.08 2.95 2.76 2.40 2.33 2.14 2.04 1.86 1.83 1.75 1.75 1.68 1.66 1.53 1.50 1.48 1.47 1.39 1.38 1.37 1.37 1.30 1.24 1.21 1.06 1.03 1.02 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:x P:y S S S P:z S S S P:z S P:z S P:y P:z P:z P:x P:x P:x P:x P:x P:y S P:y P:z P:z S P:y P:z P:y P:y P:x -6.626 -5.426 -5.426 -6.626 -6.626 -6.626 -5.426 -6.626 -6.626 -6.626 -7.230 -6.626 -5.426 -6.626 -5.426 -7.230 -5.426 -9.204 -5.426 -5.426 -9.204 -5.426 -7.230 -6.626 -9.204 -5.426 -5.426 -6.626 -5.426 -5.426 -9.204 -5.426 -7.230 1.00 0.67 0.67 1.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 1.00 0.67 1.00 0.67 1.00 0.67 1.33 0.67 0.67 1.33 0.67 1.00 1.00 1.33 0.67 0.67 1.00 0.67 0.67 1.33 0.67 1.00 44 95 96 84 47 67 108 50 82 52 94 43 109 87 98 91 98 12 103 98 20 107 91 78 17 106 96 81 97 95 12 109 91 H C C H H H C H H H N H C H C N C O C C O C N H O C C H C C O C N -10.856 2.00 125 A 8.13 6.99 5.69 4.23 3.27 2.70 2.19 1.70 1.51 1.47 1.39 1.36 1.32 1.29 1.14 1.10 1.07 1.06 1.04 1.03 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:z S P:z P:z S P:x P:y S S P:y D:xy S S P:y P:x P:z S S S P:y -6.626 -5.426 -6.626 -7.230 -5.426 -6.626 -5.426 -5.426 -6.626 -6.626 -9.204 -4.627 -6.626 -6.626 -5.426 -5.426 -5.426 -6.626 -6.626 -6.626 -5.426 1.00 0.67 1.00 1.00 0.67 1.00 0.67 0.67 1.00 1.00 1.33 0.80 1.00 1.00 0.67 0.67 0.67 1.00 1.00 1.00 0.67 61 101 56 92 99 62 99 99 76 74 11 2 46 64 102 102 100 78 66 58 105 H C H N C H C C H H O W H H C C C H H H C -10.802 2.00 126 A 7.10 6.27 4.29 4.10 4.09 3.84 3.34 3.26 3.24 2.91 2.57 2.34 1.84 1.72 1.68 1.63 1.59 1.43 1.41 1.29 1.24 1.22 1.16 1.12 1.10 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:x P:y S S S P:x P:x S P:y P:y P:y S P:z S P:x P:z P:y P:z S S P:x S P:y P:z P:z -6.626 -5.426 -5.426 -6.626 -6.626 -6.626 -7.230 -5.426 -6.626 -5.426 -7.230 -5.426 -6.626 -7.230 -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -6.626 -5.426 -6.626 -5.426 -5.426 -5.426 1.00 0.67 0.67 1.00 1.00 1.00 1.00 0.67 1.00 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 82 107 109 85 81 86 94 108 83 110 94 108 77 91 78 109 96 103 106 46 89 104 67 99 98 95 H C C H H H N C H C N C H N H C C C C H H C H C C C -10.793 2.00 127 A 4.08 3.50 3.38 3.16 3.14 2.84 2.84 2.68 2.63 2.44 2.42 2.20 2.15 2.05 2.04 2.01 1.89 1.74 1.61 1.58 1.57 1.42 1.28 1.25 1.13 1.05 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S P:x P:z S P:y P:x S S S S S S P:y P:z P:z P:z P:z P:y S P:x S P:y P:z S P:z P:y -6.626 -6.626 -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -5.426 -5.426 -7.230 -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 -5.426 -7.230 -6.626 -7.230 -7.230 1.00 1.00 0.67 0.67 1.00 0.67 0.67 1.00 1.00 1.00 1.00 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 1.00 1.00 1.00 78 76 103 106 67 99 109 61 63 84 83 56 87 105 101 93 103 108 110 74 100 60 106 92 89 94 93 H H C C H C C H H H H H H C C N C C C H C H C N H N N -10.781 2.00 128 A 5.85 5.01 4.64 4.59 4.49 4.31 4.01 3.56 3.37 3.15 3.00 2.72 2.64 2.52 2.40 2.31 1.86 1.74 1.69 1.64 1.41 1.22 1.21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:y P:x S S P:x S P:x S P:x P:x P:y S P:y S S P:y P:x P:x S S P:y P:y -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 -6.626 -7.230 -6.626 -5.426 -5.426 -7.230 -6.626 -5.426 -6.626 -6.626 -5.426 -7.230 -5.426 -6.626 -6.626 -5.426 -5.426 1.00 0.67 0.67 1.00 1.00 0.67 1.00 1.00 1.00 0.67 0.67 1.00 1.00 0.67 1.00 1.00 0.67 1.00 0.67 1.00 1.00 0.67 0.67 62 102 99 57 63 100 55 92 77 101 104 92 64 101 71 60 99 93 106 69 83 103 110 H C C H H C H N H C C N H C H H C N C H H C C -10.762 2.00 129 A 4.99 4.87 4.61 4.56 4.10 4.05 3.33 3.32 3.27 3.07 2.69 2.61 2.57 2.15 2.12 2.12 1.82 1.71 1.70 1.66 1.65 1.61 1.61 1.54 1.53 1.39 1.30 1.28 1.23 1.19 1.13 1.09 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:x S S S P:y P:x P:x P:y P:y P:x P:y S P:x S P:x S S S S P:x P:y S S P:x S P:x P:x P:x P:y P:x S P:y -6.626 -5.426 -6.626 -6.626 -6.626 -5.426 -7.230 -5.426 -7.230 -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 -5.426 -6.626 -6.626 -6.626 -6.626 -7.230 -5.426 -6.626 -6.626 -7.230 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -7.230 1.00 0.67 1.00 1.00 1.00 0.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 77 104 69 76 68 105 93 103 93 103 106 106 71 107 63 100 74 57 82 55 92 102 62 85 94 81 101 99 109 99 108 60 92 H C H H H C N C N C C C H C H C H H H H N C H H N H C C C C C H N -10.738 2.00 130 A 2.57 2.48 2.21 2.20 2.09 1.85 1.79 1.79 1.61 1.57 1.55 1.53 1.47 1.38 1.31 1.27 1.25 1.23 1.22 1.22 1.20 1.14 1.09 1.08 1.05 1.02 1.00 1 1 1 1 1 1 1 1 1 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:y P:y P:y S P:x P:y P:y P:y P:y P:y P:z S S P:z P:y P:x P:x P:y P:x P:y P:x -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 -7.230 -7.230 -5.426 -5.426 -5.426 -7.230 -6.626 -6.626 -5.426 -5.426 -5.426 -9.204 -7.230 -5.426 -5.426 -7.230 1.00 1.00 1.00 1.00 1.00 1.00 0.67 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 1.33 1.00 0.67 0.67 1.00 64 52 60 74 89 48 102 105 100 81 102 93 92 107 110 101 91 76 46 96 106 100 32 94 110 104 92 H H H H H H C C C H C N N C C C N H H C C C O N C C N -10.634 2.00 131 A 10.07 7.78 7.36 7.10 2.68 2.58 2.31 1.34 1.30 1.17 1.07 1.04 1.03 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:y S P:z S S P:x S P:z S P:z S S P:y -6.626 -5.426 -6.626 -5.426 -6.626 -6.626 -5.426 -6.626 -5.426 -6.626 -7.230 -6.626 -6.626 -5.426 1.00 0.67 1.00 0.67 1.00 1.00 0.67 1.00 0.67 1.00 1.00 1.00 1.00 0.67 50 95 49 96 47 52 96 86 97 79 91 51 88 109 H C H C H H C H C H N H H C -10.611 2.00 132 A 11.77 7.89 6.43 4.66 4.45 4.34 3.62 3.27 2.15 1.70 1.46 1.15 1 1 1 1 1 1 1 1 1 1 1 1 S P:x S P:z S P:y P:x S P:z P:x P:z S -6.626 -5.426 -6.626 -5.426 -6.626 -5.426 -5.426 -6.626 -5.426 -7.230 -5.426 -6.626 1.00 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 1.00 49 96 50 95 48 95 95 51 97 91 96 53 H C H C H C C H C N C H -10.574 2.00 133 A 4.47 4.35 4.28 4.17 4.04 3.42 3.22 2.59 2.10 2.05 1.88 1.83 1.76 1.68 1.40 1.28 1.24 1.22 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z D:z2 P:z D:z2 P:z P:z P:z P:z P:z P:z P:y P:z P:z P:x P:y P:y P:x P:z S -9.204 -4.627 -9.204 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -6.626 1.33 0.80 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 21 10 24 9 28 29 30 27 23 12 22 11 22 27 11 23 29 19 54 O W O W O O O O O O O O O O O O O O H -10.541 2.00 134 A 7.01 4.35 2.43 2.21 1.97 1.96 1.91 1.81 1.77 1.71 1.61 1.54 1.48 1.35 1.31 1.31 1.26 1.23 1.20 1.20 1.08 1.08 1.07 1.03 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y D:x2-y2 P:z D:x2-y2 D:xz P:z P:y D:xy S P:x P:x D:xy P:x P:x P:z D:yz P:x P:y P:x P:x P:x P:y S P:y -9.204 -9.204 -4.627 -9.204 -4.627 -4.627 -9.204 -9.204 -4.627 -6.626 -9.204 -9.204 -4.627 -9.204 -5.426 -9.204 -4.627 -9.204 -9.204 -5.426 -9.204 -9.204 -9.204 -6.626 -5.426 1.33 1.33 0.80 1.33 0.80 0.80 1.33 1.33 0.80 1.00 1.33 1.33 0.80 1.33 0.67 1.33 0.80 1.33 1.33 0.67 1.33 1.33 1.33 1.00 0.67 11 11 2 27 1 9 22 21 5 64 12 28 6 14 102 30 9 34 14 110 33 15 15 60 99 O O W O W W O O W H O O W O C O W O O C O O O H C -10.535 2.00 135 A 5.25 3.87 3.58 3.55 3.54 3.27 3.20 3.04 2.56 2.37 2.27 2.24 2.05 1.90 1.74 1.66 1.58 1.46 1.28 1.26 1.12 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y S P:y S S S P:x S P:z P:x P:x P:x S P:y S P:x S S P:y S S S -5.426 -6.626 -5.426 -6.626 -6.626 -6.626 -5.426 -6.626 -5.426 -5.426 -9.204 -9.204 -6.626 -5.426 -6.626 -5.426 -6.626 -6.626 -7.230 -6.626 -6.626 -6.626 0.67 1.00 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.67 1.33 1.33 1.00 0.67 1.00 0.67 1.00 1.00 1.00 1.00 1.00 1.00 107 81 103 79 85 90 109 68 107 110 12 17 72 104 80 105 67 45 93 52 75 73 C H C H H H C H C C O O H C H C H H N H H H -10.511 2.00 136 A 4.12 3.99 2.53 2.35 2.31 2.17 1.96 1.81 1.80 1.76 1.62 1.59 1.45 1.44 1.42 1.38 1.29 1.28 1.27 1.26 1.20 1.16 1.08 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:y P:y S P:z P:x P:x S P:x P:y S S S S P:y S S P:x P:x S D:x2-y2 S P:y P:z -6.626 -5.426 -9.204 -6.626 -5.426 -9.204 -5.426 -6.626 -9.204 -5.426 -6.626 -6.626 -6.626 -6.626 -5.426 -6.626 -6.626 -5.426 -5.426 -6.626 -4.627 -6.626 -7.230 -5.426 1.00 0.67 1.33 1.00 0.67 1.33 0.67 1.00 1.33 0.67 1.00 1.00 1.00 1.00 0.67 1.00 1.00 0.67 0.67 1.00 0.80 1.00 1.00 0.67 59 100 12 88 110 15 102 65 11 95 89 74 45 53 109 55 47 97 105 86 8 60 92 105 H C O H C O C H O C H H H H C H H C C H W H N C -10.499 2.00 137 A 4.78 4.51 3.88 3.41 3.30 2.77 2.67 2.20 2.15 2.14 2.03 1.71 1.70 1.44 1.28 1.21 1.20 1.20 1.15 1.11 1.07 1.06 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y S S P:y S P:x S P:y P:z S D:yz P:x P:y D:x2-y2 P:z P:x S P:z D:x2-y2 S P:y P:y -5.426 -9.204 -6.626 -6.626 -5.426 -6.626 -5.426 -6.626 -9.204 -9.204 -6.626 -4.627 -9.204 -9.204 -4.627 -5.426 -9.204 -6.626 -9.204 -4.627 -6.626 -9.204 -9.204 0.67 1.33 1.00 1.00 0.67 1.00 0.67 1.00 1.33 1.33 1.00 0.80 1.33 1.33 0.80 0.67 1.33 1.00 1.33 0.80 1.00 1.33 1.33 107 11 80 65 109 86 102 85 21 22 81 9 11 14 5 110 16 59 23 6 88 12 15 C O H H C H C H O O H W O O W C O H O W H O O -10.490 2.00 138 A 3.61 3.51 3.22 2.88 2.87 2.74 2.43 2.34 2.30 2.05 1.84 1.67 1.61 1.57 1.56 1.54 1.45 1.45 1.42 1.41 1.40 1.37 1.37 1.36 1.15 1.08 1.04 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:x2-y2 D:x2-y2 P:y P:y S P:z S P:x P:x P:z P:z P:z P:z S P:z S S P:y S P:y P:x P:x P:x P:x P:x P:x P:x P:y -4.627 -4.627 -9.204 -9.204 -6.626 -5.426 -6.626 -9.204 -9.204 -9.204 -9.204 -9.204 -5.426 -6.626 -9.204 -6.626 -6.626 -9.204 -6.626 -9.204 -9.204 -5.426 -9.204 -5.426 -5.426 -5.426 -5.426 -5.426 0.80 0.80 1.33 1.33 1.00 0.67 1.00 1.33 1.33 1.33 1.33 1.33 0.67 1.00 1.33 1.00 1.00 1.33 1.00 1.33 1.33 0.67 1.33 0.67 0.67 0.67 0.67 0.67 9 10 23 22 80 107 90 28 29 24 21 27 110 79 30 85 88 17 69 12 27 109 30 102 103 105 110 104 W W O O H C H O O O O O C H O H H O H O O C O C C C C C -10.481 2.00 139 A 5.16 4.71 3.67 3.47 3.35 3.08 2.95 2.81 2.51 2.31 2.28 2.26 2.18 1.93 1.72 1.61 1.56 1.46 1.44 1.31 1.31 1.28 1.11 1.10 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:z P:x D:x2-y2 D:x2-y2 S P:x S S P:y S P:z P:z S P:x P:z P:z P:y P:y S P:y P:x P:z P:y P:x -6.626 -5.426 -9.204 -4.627 -4.627 -6.626 -9.204 -6.626 -6.626 -9.204 -6.626 -9.204 -5.426 -6.626 -5.426 -9.204 -9.204 -9.204 -9.204 -6.626 -5.426 -9.204 -9.204 -5.426 -9.204 1.00 0.67 1.33 0.80 0.80 1.00 1.33 1.00 1.00 1.33 1.00 1.33 0.67 1.00 0.67 1.33 1.33 1.33 1.33 1.00 0.67 1.33 1.33 0.67 1.33 80 107 30 9 10 79 28 90 85 24 45 29 110 88 109 27 23 21 22 52 97 27 22 107 12 H C O W W H O H H O H O C H C O O O O H C O O C O -10.469 2.00 140 A 6.47 5.58 5.51 4.41 4.40 4.36 3.66 2.41 2.18 1.94 1.87 1.79 1.47 1.29 1.29 1.28 1.25 1.18 1.14 1.13 1.12 1.12 1.10 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y S S P:x S P:z P:x S S S S S P:x D:x2-y2 S P:x D:x2-y2 P:y P:y S P:y P:z S P:z -5.426 -6.626 -6.626 -5.426 -6.626 -5.426 -5.426 -6.626 -6.626 -6.626 -6.626 -6.626 -9.204 -4.627 -6.626 -5.426 -4.627 -5.426 -5.426 -6.626 -9.204 -5.426 -6.626 -5.426 0.67 1.00 1.00 0.67 1.00 0.67 0.67 1.00 1.00 1.00 1.00 1.00 1.33 0.80 1.00 0.67 0.80 0.67 0.67 1.00 1.33 0.67 1.00 0.67 100 57 60 99 58 100 102 65 64 59 55 45 27 10 71 110 9 104 97 80 22 107 89 102 C H H C H C C H H H H H O W H C W C C H O C H C -10.460 2.00 141 A 4.15 3.80 3.69 3.58 3.42 3.26 2.86 2.63 2.29 2.25 2.18 2.06 1.52 1.40 1.32 1.31 1.27 1.25 1.24 1.21 1.21 1.19 1.16 1.13 1.12 1.10 1.06 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:z S P:z P:z S S S P:y S S P:x P:x S P:z S S P:y P:y P:x S S P:z S S S S P:x -6.626 -5.426 -6.626 -5.426 -5.426 -6.626 -6.626 -6.626 -5.426 -6.626 -6.626 -9.204 -5.426 -6.626 -5.426 -6.626 -6.626 -5.426 -5.426 -9.204 -6.626 -6.626 -5.426 -6.626 -6.626 -6.626 -6.626 -5.426 1.00 0.67 1.00 0.67 0.67 1.00 1.00 1.00 0.67 1.00 1.00 1.33 0.67 1.00 0.67 1.00 1.00 0.67 0.67 1.33 1.00 1.00 0.67 1.00 1.00 1.00 1.00 0.67 66 102 53 105 97 73 48 65 99 55 54 12 97 70 104 74 72 107 95 29 69 68 110 56 79 86 88 103 H C H C C H H H C H H O C H C H H C C O H H C H H H H C -10.455 2.00 142 A 7.44 6.66 6.28 5.04 3.57 3.38 2.92 2.40 2.36 2.07 1.99 1.86 1.85 1.78 1.66 1.63 1.62 1.41 1.40 1.15 1.13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:z S S P:z S P:x P:y S S P:z S S S P:x P:x S P:z P:y S S -6.626 -5.426 -6.626 -6.626 -5.426 -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 -6.626 -6.626 -6.626 -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 -6.626 1.00 0.67 1.00 1.00 0.67 1.00 0.67 0.67 1.00 1.00 0.67 1.00 1.00 1.00 0.67 0.67 1.00 0.67 0.67 1.00 1.00 59 100 58 65 110 88 102 100 57 71 104 45 89 70 103 99 66 102 97 69 86 H C H H C H C C H H C H H H C C H C C H H -10.449 2.00 143 A 8.25 6.29 6.10 5.85 5.03 4.05 3.68 2.55 2.20 2.17 2.06 2.00 1.86 1.59 1.54 1.23 1.23 1.20 1.16 1.12 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S P:x S P:x P:y S S P:z S S S P:z P:y P:z S S P:z P:x P:x S -6.626 -6.626 -5.426 -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 -6.626 -6.626 -6.626 -5.426 -5.426 -5.426 -6.626 -6.626 -5.426 -9.204 -5.426 -6.626 1.00 1.00 0.67 1.00 0.67 0.67 1.00 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 1.00 1.00 0.67 1.33 0.67 1.00 53 45 97 75 105 97 72 48 102 66 70 52 104 104 95 74 55 100 11 96 58 H H C H C C H H C H H H C C C H H C O C H -10.437 2.00 144 A 9.40 5.31 5.14 5.04 4.80 4.75 4.45 3.94 3.45 2.86 2.07 2.03 1.93 1.60 1.59 1.33 1.27 1.26 1.18 1.18 1.14 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S P:y P:x P:z S S P:z P:y S P:x P:x S S P:y S S S S P:x P:x S -6.626 -6.626 -5.426 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -6.626 -5.426 -9.204 -6.626 -6.626 -5.426 -6.626 -6.626 -6.626 -6.626 -9.204 -9.204 -6.626 1.00 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 1.33 1.00 1.00 0.67 1.00 1.00 1.00 1.00 1.33 1.33 1.00 90 79 107 110 110 88 71 104 104 70 105 12 69 68 103 81 72 75 86 19 30 74 H H C C C H H C C H C O H H C H H H H O O H -10.432 2.00 145 A 5.82 5.24 5.23 5.12 3.93 3.61 3.55 2.83 2.69 2.46 2.45 2.15 2.02 1.90 1.87 1.78 1.70 1.66 1.64 1.46 1.33 1.17 1.16 1.12 1.12 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z S P:z S S S P:z S S P:z S P:x S S P:y P:y S S P:y P:x P:y P:y P:z P:z P:y S -5.426 -6.626 -5.426 -6.626 -6.626 -6.626 -5.426 -6.626 -6.626 -5.426 -6.626 -5.426 -6.626 -6.626 -5.426 -5.426 -6.626 -6.626 -9.204 -5.426 -9.204 -9.204 -7.230 -5.426 -5.426 -6.626 0.67 1.00 0.67 1.00 1.00 1.00 0.67 1.00 1.00 0.67 1.00 0.67 1.00 1.00 0.67 0.67 1.00 1.00 1.33 0.67 1.33 1.33 1.00 0.67 0.67 1.00 105 66 102 73 72 70 104 75 69 107 55 103 80 68 104 99 85 64 11 109 12 22 92 99 105 74 C H C H H H C H H C H C H H C C H H O C O O N C C H -10.424 2.00 146 A 5.71 3.87 3.78 3.73 3.59 3.55 3.50 2.97 2.74 2.61 2.57 2.47 2.41 2.18 2.07 1.54 1.53 1.53 1.49 1.48 1.29 1.18 1.15 1.12 1.12 1.10 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:z S S P:x S S S P:y S P:y S P:x P:z P:x P:y S P:z P:y S S P:x S S S P:y P:y -6.626 -5.426 -6.626 -6.626 -5.426 -6.626 -6.626 -6.626 -5.426 -6.626 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -9.204 -6.626 -6.626 -5.426 -6.626 -6.626 -6.626 -5.426 -5.426 1.00 0.67 1.00 1.00 0.67 1.00 1.00 1.00 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.33 1.00 1.00 0.67 1.00 1.00 1.00 0.67 0.67 75 100 59 45 105 58 53 72 97 65 104 73 97 105 102 109 88 110 11 57 86 99 52 87 48 103 100 H C H H C H H H C H C H C C C C H C O H H C H H H C C -10.412 2.00 147 A 3.55 3.38 3.35 3.11 2.67 2.66 2.65 2.59 2.24 2.10 1.83 1.81 1.79 1.61 1.55 1.49 1.48 1.35 1.26 1.26 1.22 1.16 1.16 1.08 1.03 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z S S S S S P:y S P:z P:x P:x P:y S P:x P:y S S P:z P:z P:z P:z P:y P:y P:z P:y -5.426 -5.426 -6.626 -6.626 -6.626 -6.626 -6.626 -9.204 -6.626 -5.426 -9.204 -5.426 -9.204 -6.626 -9.204 -5.426 -6.626 -6.626 -5.426 -7.230 -5.426 -7.230 -5.426 -5.426 -5.426 -9.204 0.67 0.67 1.00 1.00 1.00 1.00 1.00 1.33 1.00 0.67 1.33 0.67 1.33 1.00 1.33 0.67 1.00 1.00 0.67 1.00 0.67 1.00 0.67 0.67 0.67 1.33 102 105 66 73 70 64 72 12 74 104 11 105 23 68 12 104 60 58 99 93 100 92 103 102 103 21 C C H H H H H O H C O C O H O C H H C N C N C C C O -10.390 2.00 148 A 5.42 4.74 4.49 3.98 2.99 2.83 2.81 2.64 2.34 2.10 2.01 1.77 1.54 1.52 1.35 1.33 1.18 1.15 1.11 1.07 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:y P:z S P:y P:x P:z S S P:x S P:x S S S P:y S D:yz P:z D:x2-y2 D:x2-y2 -6.626 -5.426 -5.426 -6.626 -9.204 -5.426 -5.426 -6.626 -6.626 -9.204 -6.626 -9.204 -6.626 -6.626 -6.626 -5.426 -6.626 -4.627 -7.230 -4.627 -4.627 1.00 0.67 0.67 1.00 1.33 0.67 0.67 1.00 1.00 1.33 1.00 1.33 1.00 1.00 1.00 0.67 1.00 0.80 1.00 0.80 0.80 54 97 104 70 12 110 97 45 71 12 90 11 89 69 79 99 73 10 93 3 7 H C C H O C C H H O H O H H H C H W N W W -10.254 2.00 149 A 5.35 4.86 4.80 4.73 4.47 3.11 3.05 2.86 2.78 2.63 2.23 2.14 2.12 2.06 2.04 1.91 1.50 1.38 1.20 1.14 1.10 1.06 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:xy P:y P:x P:y P:x D:yz P:z D:xz P:z D:xz P:z S P:z D:yz S P:z S S P:x P:z S S S -4.627 -9.204 -9.204 -9.204 -9.204 -4.627 -9.204 -4.627 -9.204 -4.627 -5.426 -6.626 -9.204 -4.627 -6.626 -9.204 -6.626 -6.626 -5.426 -5.426 -6.626 -6.626 -6.626 0.80 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 0.80 0.67 1.00 1.33 0.80 1.00 1.33 1.00 1.00 0.67 0.67 1.00 1.00 1.00 9 27 21 28 22 2 16 6 14 5 110 89 15 1 88 13 64 54 110 107 81 80 74 W O O O O W O W O W C H O W H O H H C C H H H -10.214 2.00 150 A 6.04 5.50 5.46 5.16 4.93 3.69 3.36 2.88 2.86 2.70 2.52 2.18 2.14 1.81 1.78 1.41 1.37 1.36 1.32 1.30 1.29 1.25 1.25 1.24 1.19 1.17 1.13 1.10 1.04 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:xy P:x P:y P:y P:x P:z D:xz D:yz P:z D:yz P:z D:xz S P:z P:z S S P:z P:z D:xy S S P:x S P:z S P:y P:y P:x P:y -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -4.627 -9.204 -4.627 -9.204 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0.80 1.33 1.33 0.80 0.80 1.33 0.80 1.33 1.33 1.33 1.33 29 28 23 22 24 12 21 27 30 11 3 7 31 8 2 4 25 32 1 5 26 6 35 41 34 42 O O O O O O O O O O W W O W W W O O W W O W O O O O -10.044 2.00 152 A 3.58 3.38 3.34 3.16 2.93 2.74 2.63 2.33 2.30 2.10 2.06 1.99 1.97 1.79 1.72 1.43 1.42 1.41 1.39 1.34 1.31 1.23 1.12 1.10 1.05 1.04 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:x P:y P:y P:y P:x P:y P:x P:x P:z P:z P:x S P:x D:xz P:x D:xz D:x2-y2 D:xz P:z D:xz P:y S P:z D:x2-y2 D:x2-y2 -9.204 -9.204 -9.204 -9.204 -9.204 -5.426 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -6.626 -9.204 -4.627 -5.426 -4.627 -4.627 -4.627 -9.204 -4.627 -9.204 -6.626 -9.204 -4.627 -4.627 1.33 1.33 1.33 1.33 1.33 0.67 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.33 0.80 0.67 0.80 0.80 0.80 1.33 0.80 1.33 1.00 1.33 0.80 0.80 18 18 19 19 15 100 14 14 26 15 13 20 25 60 31 3 102 1 4 8 17 5 31 59 16 1 2 O O O O O C O O O O O O O H O W C W W W O W O H O W W -9.996 2.00 153 A 12.71 9.30 7.73 5.68 5.22 4.95 3.73 3.51 2.48 2.34 2.01 1.82 1.39 1.23 1.12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:y P:x P:y P:x P:y P:x P:y P:x D:x2-y2 D:x2-y2 D:xy D:xy S -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -4.627 -4.627 -4.627 -24.141 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 0.80 0.80 2.00 19 18 18 17 19 14 15 15 14 20 8 7 3 7 17 O O O O O O O O O O W W W W O -9.974 2.00 154 A 8.74 8.53 8.22 7.56 6.54 5.85 5.20 4.47 2.10 1.89 1.82 1.67 1.64 1.51 1.27 1.22 1.18 1.17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:y P:x P:x P:x P:x P:y P:y P:y D:x2-y2 D:x2-y2 P:y D:x2-y2 D:x2-y2 D:x2-y2 D:x2-y2 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -4.627 -9.204 -4.627 -4.627 -4.627 -4.627 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 0.80 0.80 0.80 0.80 16 17 13 20 13 16 20 17 18 15 19 2 1 14 3 4 6 5 O O O O O O O O O O O W W O W W W W -9.963 2.00 155 A 3.38 3.24 2.59 2.53 2.39 2.35 2.00 1.88 1.69 1.64 1.54 1.51 1.51 1.50 1.49 1.45 1.44 1.43 1.42 1.35 1.29 1.29 1.22 1.22 1.18 1.17 1.08 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:y P:y P:y P:x P:z S P:x P:y P:x P:y D:yz P:x P:x D:yz D:yz P:z P:x P:y P:z P:y D:yz D:yz S D:x2-y2 P:x P:y -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -6.626 -5.426 -9.204 -5.426 -5.426 -4.627 -9.204 -9.204 -4.627 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -4.627 -6.626 -4.627 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 0.67 1.33 0.67 0.67 0.80 1.33 1.33 0.80 0.80 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.00 0.80 1.33 1.33 17 16 13 20 31 20 15 54 110 26 105 97 1 17 13 8 6 19 14 32 18 25 3 7 89 5 26 16 O O O O O O O H C O C C W O O W W O O O O O W W H W O O -9.905 2.00 156 A 8.47 7.57 4.35 4.22 3.45 3.31 3.09 3.08 3.06 2.79 2.78 2.62 2.61 2.54 1.90 1.90 1.75 1.75 1.52 1.51 1.49 1.46 1.41 1.24 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 P:z P:z D:z2 D:z2 D:yz P:z D:yz P:z D:xz D:xz P:z P:z P:z 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1.33 1.33 0.80 0.80 0.80 0.80 14 15 16 13 7 6 17 15 26 25 23 2 17 19 22 3 16 20 34 5 2 6 5 O O O O W W O O O O O W O O O W O O O W W W W -9.891 2.00 158 A 6.48 5.83 4.32 4.03 3.65 3.12 2.69 2.57 2.50 2.36 1.67 1.58 1.44 1.36 1.32 1.32 1.29 1.24 1.19 1.18 1.16 1.16 1.12 1.08 1.07 1.06 1.05 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:y P:y P:y P:x D:xz P:x D:xz P:y D:xy P:z D:xz D:xz P:y P:z P:x P:x D:z2 D:xz P:z P:x P:z D:xz P:z P:x D:x2-y2 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -9.204 -4.627 -9.204 -4.627 -9.204 -4.627 -4.627 -9.204 -9.204 -9.204 -9.204 -4.627 -4.627 -9.204 -9.204 -9.204 -4.627 -9.204 -9.204 -4.627 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 0.80 1.33 0.80 0.80 1.33 1.33 1.33 1.33 0.80 0.80 1.33 1.33 1.33 0.80 1.33 1.33 0.80 16 15 13 17 14 20 32 2 31 3 18 6 28 7 6 19 29 40 13 1 4 17 20 15 1 16 12 2 O O O O O O O W O W O W O W W O O O O W W O O O W O O W -9.841 2.00 159 A 6.46 6.15 5.71 5.59 4.64 4.59 3.58 2.86 2.49 2.29 2.22 2.00 2.00 1.72 1.34 1.21 1.16 1.15 1.09 1.07 1.06 1.03 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x D:xy D:xy D:xy D:xy P:x P:y P:x P:x P:y P:y P:y P:x P:y D:xy P:x D:xy D:xy D:xy P:x D:xy S -9.204 -9.204 -4.627 -4.627 -4.627 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -5.426 -4.627 -4.627 -4.627 -9.204 -4.627 -6.626 1.33 1.33 0.80 0.80 0.80 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.67 0.80 0.80 0.80 1.33 0.80 1.00 14 15 5 1 6 2 13 33 39 40 13 34 16 16 15 4 109 10 8 7 24 3 87 O O W W W W O O O O O O O O O W C W W W O W H -9.772 2.00 160 A 5.50 5.46 4.10 4.09 3.80 3.77 3.72 3.28 3.15 3.04 2.14 2.10 1.79 1.62 1.39 1.38 1.28 1.26 1.25 1.22 1.10 1.10 1.08 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:xy D:xy P:x P:y D:xy D:xy P:x P:y P:y P:x P:x P:x P:y P:y P:x P:y D:xy D:xy P:y P:x P:z D:xy P:x D:yz P:z -4.627 -4.627 -9.204 -9.204 -4.627 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 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2.62 2.50 2.48 2.35 2.17 2.15 2.13 2.11 2.10 2.04 2.04 1.82 1.71 1.65 1.62 1.60 1.56 1.54 1.53 1.48 1.41 1.24 1.23 1.22 1.09 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:y P:z P:z D:yz P:z P:y D:yz P:y D:yz P:y D:yz P:z D:yz P:x P:x P:z P:z D:xz D:yz P:x P:z P:x D:yz P:x D:xz D:xz P:y P:y -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -9.204 -9.204 -4.627 -9.204 -4.627 -9.204 -4.627 -9.204 -4.627 -9.204 -9.204 -9.204 -9.204 -4.627 -4.627 -9.204 -9.204 -9.204 -4.627 -9.204 -4.627 -4.627 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 0.80 1.33 0.80 1.33 0.80 1.33 1.33 1.33 1.33 0.80 0.80 1.33 1.33 1.33 0.80 1.33 0.80 0.80 1.33 1.33 20 31 32 13 17 3 39 25 5 24 2 21 4 16 1 25 26 42 23 4 7 32 36 30 8 27 8 7 26 30 O O O O O W O O W O W O W O W O O O O W W O O O W O W W O O -9.222 2.00 165 A 6.62 5.14 5.08 5.04 4.67 4.41 4.30 4.06 4.01 4.00 3.74 3.61 3.24 3.09 2.94 2.70 2.69 2.56 2.45 2.26 1.59 1.37 1.18 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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1.11 1.09 1.04 1.02 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:y P:x P:x P:y P:y D:x2-y2 P:y P:y D:xy D:x2-y2 P:x P:z S P:x -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -9.204 -9.204 -4.627 -4.627 -9.204 -9.204 -24.141 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 0.80 1.33 1.33 2.00 1.33 39 41 33 34 40 36 35 35 36 5 20 19 4 1 14 22 11 16 O O O O O O O O O W O O W W O O O O -8.619 2.00 176 A 9.27 7.87 4.04 3.43 2.82 2.60 2.39 2.22 2.20 1.86 1.74 1.67 1.64 1.61 1.59 1.58 1.44 1.31 1.25 1.23 1.15 1.13 1.08 1.06 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:y P:y P:y P:z P:y P:z P:y P:x P:y P:x D:xy D:xy P:x P:z P:z D:xy P:x D:xy P:x D:yz D:yz P:y P:x P:y -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -4.627 -9.204 -9.204 -9.204 -4.627 -9.204 -4.627 -9.204 -4.627 -4.627 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 1.33 1.33 0.80 1.33 0.80 1.33 0.80 0.80 1.33 1.33 1.33 34 40 34 42 39 20 33 13 13 15 14 39 1 2 40 17 16 6 36 5 23 4 1 29 22 35 O O O O O O O O O O O O W W O O O W O W O W W O O O -8.617 2.00 177 A 7.45 4.54 4.43 4.40 3.27 2.51 2.41 2.39 2.28 2.19 2.17 1.90 1.89 1.87 1.85 1.84 1.75 1.66 1.53 1.52 1.51 1.50 1.49 1.35 1.35 1.18 1.17 1.17 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:y P:x D:xy P:y D:xy P:z P:y P:x P:z P:x P:z P:x P:x P:y P:z D:xz P:y P:z D:xy P:y P:x P:x D:xy P:y D:xz -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -9.204 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -9.204 -9.204 -4.627 -9.204 -9.204 -9.204 -4.627 -9.204 -4.627 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 1.33 1.33 0.80 1.33 0.80 33 40 39 34 40 35 5 39 6 18 34 16 15 14 19 13 38 13 14 10 41 33 2 33 11 15 1 14 1 O O O O O O W O W O O O O O O O O O O W O O W O O O W O W -8.607 2.00 178 A 8.93 8.05 5.77 5.66 5.29 4.70 4.68 4.33 4.26 4.10 4.01 3.96 3.95 3.92 1.22 1.05 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:xy D:xy P:x P:x P:y P:y P:x P:x P:x P:y P:y P:x P:y P:y P:z P:z P:y P:y -4.627 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 0.80 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 10 9 26 25 30 27 24 23 21 29 31 22 32 28 17 16 40 33 W W O O O O O O O O O O O O O O O O -8.570 2.00 179 A 19.41 18.39 16.28 12.12 1.98 1.76 1.70 1.39 1.24 1.18 1.17 1.04 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:y P:x D:x2-y2 D:x2-y2 D:x2-y2 D:x2-y2 S P:x S S -9.204 -9.204 -9.204 -9.204 -4.627 -4.627 -4.627 -4.627 -24.141 -9.204 -24.141 -24.141 1.33 1.33 1.33 1.33 0.80 0.80 0.80 0.80 2.00 1.33 2.00 2.00 36 42 41 35 8 4 7 3 36 18 42 41 O O O O W W W W O O O O -8.515 2.00 180 A 8.07 7.27 6.63 6.30 3.47 2.82 2.69 2.53 2.48 2.43 2.37 2.29 2.27 2.04 1.91 1.85 1.82 1.76 1.73 1.72 1.69 1.64 1.59 1.58 1.42 1.36 1.35 1.33 1.14 1.14 1.12 1.05 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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:y P:y P:x P:y P:x P:y P:x P:y P:x P:x P:x P:y P:x D:yz D:yz P:y P:x P:y P:x P:y P:y P:x D:xz D:xz D:xz D:yz P:y D:xz D:yz -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 0.80 0.80 1.33 0.80 0.80 31 32 26 25 17 36 19 20 17 16 18 19 20 42 41 35 14 2 3 33 13 18 16 14 13 15 5 8 6 1 40 7 4 O O O O O O O O O O O O O O O O O W W O O O O O O O W W W W O W W -8.506 2.00 181 A 18.01 16.66 15.89 15.61 1.58 1.57 1.56 1.41 1.13 1.03 1 1 1 1 1 1 1 1 1 1 P:y P:x P:x P:y D:x2-y2 D:x2-y2 D:x2-y2 D:x2-y2 S S -9.204 -9.204 -9.204 -9.204 -4.627 -4.627 -4.627 -4.627 -24.141 -24.141 1.33 1.33 1.33 1.33 0.80 0.80 0.80 0.80 2.00 2.00 40 33 34 39 1 6 5 2 40 33 O O O O W W W W O O -8.451 2.00 182 A 5.78 5.39 5.20 5.18 4.71 4.55 4.00 3.97 3.24 3.11 3.06 2.97 2.91 2.88 2.86 2.82 2.74 2.70 2.69 2.52 2.50 2.34 2.32 2.29 1.67 1.62 1.59 1.55 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:z P:z P:z P:z P:z D:xz P:z P:z P:z D:yz D:yz P:z D:xz D:yz P:z D:xz P:z D:yz P:z D:xz P:z P:z P:z P:z P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -9.204 -9.204 -9.204 -4.627 -4.627 -9.204 -4.627 -4.627 -9.204 -4.627 -9.204 -4.627 -9.204 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 0.80 0.80 1.33 0.80 0.80 1.33 0.80 1.33 0.80 1.33 0.80 1.33 1.33 1.33 1.33 1.33 40 33 41 34 39 36 42 35 1 22 27 28 5 6 21 2 7 24 4 29 8 30 3 23 31 26 32 25 O O O O O O O O W O O O W W O W W O W O W O W O O O O O -8.410 2.00 183 A 16.19 13.67 3.58 3.24 2.97 2.97 2.92 2.48 2.33 2.21 2.11 2.03 1.97 1.84 1.63 1.63 1.49 1.44 1.40 1.24 1.22 1.19 1.07 1.05 1.05 1.05 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:y D:z2 P:x D:z2 P:x P:z P:z P:y P:y P:x P:z P:z P:z P:y P:y P:x S P:z S P:y P:z P:y P:x P:x P:z -9.204 -9.204 -9.204 -4.627 -9.204 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -24.141 -9.204 -24.141 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 0.80 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 2.00 1.33 2.00 1.33 1.33 1.33 1.33 1.33 1.33 38 37 25 10 31 9 33 12 11 41 39 32 35 41 39 26 23 34 38 36 37 21 40 40 27 29 33 O O O W O W O O O O O O O O O O O O O O O O O O O O O -8.383 2.00 184 A 6.12 5.74 5.61 5.54 5.46 5.42 5.19 5.08 5.02 4.91 4.88 4.67 4.58 2.65 2.21 2.16 2.05 1.17 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:xz P:x P:x D:xz P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:z P:z P:z P:x P:x -4.627 -9.204 -9.204 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 0.80 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 10 28 32 9 30 38 34 29 27 33 36 37 31 35 35 34 36 24 22 W O O W O O O O O O O O O O O O O O O -8.379 2.00 185 A 7.30 5.96 5.81 5.72 5.57 5.57 5.37 4.80 4.63 4.55 4.54 4.21 3.42 2.79 2.66 1.94 1.46 1.43 1.21 1.09 1.04 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y D:yz P:y P:y D:yz P:y P:y P:y P:y P:y P:y P:y P:y P:z P:y P:z P:z D:yz P:z P:y P:y P:z -9.204 -4.627 -9.204 -9.204 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -9.204 -9.204 -9.204 -9.204 1.33 0.80 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 40 10 22 26 9 24 38 23 37 21 42 25 41 42 39 40 41 8 39 27 29 24 O W O O W O O O O O O O O O O O O W O O O O -8.311 2.00 186 A 9.94 9.78 9.75 9.65 3.61 3.52 3.46 3.40 3.29 3.20 3.09 3.02 1.76 1.75 1.56 1.36 1.35 1.29 1.20 1.16 1.15 1.10 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:x P:y P:y P:x P:x P:y D:xy D:xy D:xy D:xy P:y P:x P:x P:y P:y P:x P:y P:x D:xy D:xy D:xy -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -4.627 -4.627 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -4.627 -4.627 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 0.80 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 0.80 42 36 41 35 33 40 39 34 8 4 7 3 16 14 15 15 13 13 14 16 6 1 2 O O O O O O O O W W W W O O O O O O O O W W W -8.181 2.00 187 A 11.44 11.20 10.82 10.80 3.98 3.85 3.80 3.70 2.87 2.84 2.75 2.75 2.32 2.28 2.26 2.26 1.34 1.23 1.08 1.04 1.04 1.03 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:x P:y D:xy D:xy D:xy D:xy P:x P:y P:y P:x P:y P:y P:x P:x D:xz D:yz D:xy D:yz D:xz D:xy D:yz -9.204 -9.204 -9.204 -9.204 -4.627 -4.627 -4.627 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 1.33 1.33 1.33 1.33 0.80 0.80 0.80 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 0.80 0.80 0.80 0.80 0.80 39 34 40 33 5 1 2 6 42 35 36 41 31 32 25 26 6 2 8 1 7 4 3 O O O O W W W W O O O O O O O O W W W W W W W -8.120 2.00 188 A 23.57 20.53 3.25 2.93 1.78 1.56 1.25 1.24 1.19 1.19 1.12 1.10 1.09 1.09 1.06 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z D:z2 D:z2 S S P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z -9.204 -9.204 -4.627 -4.627 -24.141 -24.141 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 0.80 0.80 2.00 2.00 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 38 37 10 9 38 37 12 24 36 39 29 33 34 41 35 42 O O W W O O O O O O O O O O O O -8.059 2.00 189 A 8.58 7.14 7.06 6.96 6.92 6.72 6.57 6.53 6.42 1.71 1.31 1.21 1.15 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:x P:y P:x P:x P:y P:y P:x P:y P:x P:y D:z2 P:x -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 37 19 18 20 19 20 17 18 17 42 36 41 9 35 O O O O O O O O O O O O W O -8.020 2.00 190 A 11.46 10.38 9.01 8.78 8.38 8.19 5.17 4.57 3.07 3.04 2.44 2.23 2.15 2.11 1.99 1.93 1.76 1.57 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:z P:z P:z P:z D:xz D:xz P:z P:z D:xz P:z D:xz P:z D:xz D:xz P:z P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -4.627 -9.204 -9.204 -4.627 -9.204 -4.627 -9.204 -4.627 -4.627 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 1.33 0.80 1.33 0.80 1.33 0.80 0.80 1.33 1.33 37 38 33 34 35 36 9 10 31 32 1 28 2 29 4 3 30 27 O O O O O O W W O O W O W O W W O O -8.019 2.00 191 A 11.12 10.60 8.82 8.65 8.55 8.33 5.10 4.73 3.09 2.84 2.27 2.24 2.21 2.05 1.99 1.96 1.79 1.51 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:z P:z P:z P:z D:yz D:yz P:z P:z D:yz D:yz P:z D:yz D:yz P:z P:z P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -4.627 -9.204 -9.204 -4.627 -4.627 -9.204 -4.627 -4.627 -9.204 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-9.204 -9.204 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 0.80 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 9 10 14 18 13 16 15 20 17 19 28 29 21 27 23 22 30 24 2 1 5 6 8 4 3 7 W W O O O O O O O O O O O O O O O O W W W W W W W W -7.838 2.00 194 A 6.08 6.07 6.00 6.00 5.99 5.93 5.84 5.77 3.91 3.84 3.75 3.46 3.25 3.05 3.02 2.89 2.25 2.16 2.10 1.87 1.35 1.34 1.31 1.29 1.22 1.21 1.15 1.15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:x P:x P:y P:x P:x P:x P:y P:y P:x P:x P:y P:y P:x P:y P:x P:y P:x P:y D:xy D:xy D:xy P:x D:xy P:y P:x -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -4.627 -4.627 -9.204 -4.627 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 0.80 1.33 0.80 1.33 1.33 18 20 17 19 18 19 20 17 14 16 13 15 13 15 14 16 35 41 36 42 34 3 7 4 39 8 33 40 O O O O O O O O O O O O O O O O O O O O O W W W O W O O -7.762 2.00 195 A 4.73 4.43 4.39 4.21 3.73 3.72 3.49 3.28 3.19 3.19 2.81 2.78 2.71 2.66 2.63 2.60 2.24 2.19 2.07 1.99 1.63 1.62 1.46 1.44 1.25 1.18 1.17 1.12 1.11 1.08 1.04 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:z P:y P:y P:z P:y P:y P:z P:z P:z P:z P:x P:z P:x P:x P:x P:z P:z P:y P:y P:x P:y P:x P:z P:z P:x P:y P:z P:z D:yz -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 25 26 21 24 23 22 23 21 24 22 32 31 30 28 27 29 27 30 28 29 29 27 24 30 21 39 40 22 28 41 42 5 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O W -7.761 2.00 196 A 4.64 4.43 4.21 3.96 3.94 3.90 3.54 3.43 3.08 2.98 2.98 2.81 2.75 2.72 2.65 2.53 2.28 2.25 2.22 2.16 1.60 1.48 1.46 1.35 1.34 1.28 1.25 1.23 1.18 1.03 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:x P:z P:x P:z P:z P:x P:x P:z P:z P:y P:y P:z P:z P:y P:z P:y P:z P:x P:z P:x P:x P:y P:x P:y P:y P:z P:z P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 32 31 30 29 27 28 29 28 30 27 25 26 22 23 21 24 21 23 24 22 24 34 21 23 28 22 30 27 35 36 33 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -7.672 2.00 197 A 5.97 5.82 5.70 5.44 4.57 4.15 4.08 3.92 2.75 2.45 2.45 2.10 2.08 2.06 2.06 2.05 2.05 2.03 2.02 2.00 1.97 1.95 1.94 1.93 1.93 1.88 1.84 1.52 1.51 1.49 1.41 1.31 1.19 1.17 1.14 1.12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:y P:x P:x P:y P:y P:x P:x P:x P:y P:x P:x P:y P:y P:y P:y P:x P:y P:y P:y P:y P:x P:x P:x P:x P:y D:xz D:xz D:yz D:yz P:x D:yz D:yz D:xz D:xz -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 -4.627 -4.627 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 14 16 13 15 13 14 15 16 22 23 28 26 18 29 27 19 31 20 20 32 17 18 25 19 21 17 30 8 7 3 4 24 2 1 5 6 O O O O O O O O O O O O O O O O O O O O O O O O O O O W W W W O W W W W -7.505 2.00 198 A 7.04 4.93 3.10 2.86 2.76 2.70 2.68 2.55 2.51 2.48 2.38 2.37 2.19 1.90 1.80 1.75 1.55 1.55 1.54 1.49 1.46 1.37 1.35 1.33 1.28 1.24 1.24 1.21 1.21 1.20 1.18 1.15 1.13 1.09 1.09 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:z P:z P:z P:z P:y P:z P:z P:z P:x P:x P:z P:y P:z P:x P:z P:z P:y P:x P:z P:y P:z P:y P:z P:y P:z P:z P:z P:z P:x P:x P:z P:z P:y -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 38 37 36 41 42 17 35 24 20 18 19 29 30 23 23 30 32 29 33 21 27 28 25 22 26 14 19 24 16 40 39 28 31 12 15 22 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -7.492 2.00 199 A 10.73 10.68 7.03 5.41 5.25 5.23 4.10 3.57 3.41 3.02 2.83 2.04 1.63 1.61 1.58 1.57 1.55 1.39 1.31 1.22 1.12 1.10 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y D:yz P:y P:y P:y P:y P:y P:x P:y D:yz P:y P:y -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 35 36 38 34 37 33 12 32 31 41 42 11 10 27 40 28 18 39 18 30 9 19 29 O O O O O O O O O O O O W O O O O O O O W O O -7.489 2.00 200 A 10.43 10.33 6.90 5.71 5.36 5.18 4.16 3.43 3.32 2.94 2.72 2.08 1.65 1.64 1.63 1.48 1.46 1.41 1.18 1.15 1.10 1.07 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x D:xz P:x P:x P:x P:x P:x P:y P:x D:xz P:x P:x -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 42 41 38 39 37 40 12 25 26 36 35 11 10 22 34 20 21 33 20 24 9 17 23 O O O O O O O O O O O O W O O O O O O O W O O -7.332 2.00 201 A 5.83 5.60 5.47 5.31 4.81 4.67 4.66 4.61 4.06 2.64 2.63 2.60 2.59 2.51 2.26 2.06 1.85 1.49 1.46 1.45 1.43 1.40 1.34 1.33 1.28 1.10 1.09 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:y P:z P:z P:z P:x P:x P:y P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 33 40 39 34 36 42 35 41 37 17 21 18 20 19 27 28 22 15 16 22 11 14 38 13 28 12 27 21 O O O O O O O O O O O O O O O O O O O O O O O O O O O O -7.265 2.00 202 A 11.79 10.19 7.37 6.43 5.78 3.81 3.54 3.54 3.10 2.22 2.01 2.00 1.94 1.85 1.81 1.43 1.37 1.32 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:y P:x P:y P:x P:x P:x P:y P:y -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 39 40 42 41 11 33 34 12 37 36 14 34 15 14 35 18 19 15 19 O O O O O O O O O O O O O O O O O O O -7.263 2.00 203 A 11.31 10.08 6.95 6.79 5.49 3.73 3.55 3.07 2.80 2.26 2.08 1.83 1.63 1.59 1.59 1.54 1.47 1.29 1.21 1.16 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y P:x P:y P:x P:x P:y P:x P:x P:y -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 33 34 36 35 11 40 12 39 37 41 42 13 16 39 20 16 13 17 40 20 15 O O O O O O O O O O O O O O O O O O O O O -7.228 2.00 204 A 7.93 7.35 6.78 6.72 6.71 6.09 6.08 5.38 2.35 2.30 2.28 2.26 2.19 2.03 1.96 1.83 1.66 1.57 1.52 1.50 1.39 1.33 1.23 1.15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:x P:y P:x P:z P:y P:z P:z P:z P:z P:z P:z P:z P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 13 14 15 16 20 19 18 17 30 24 29 32 25 31 23 26 21 34 28 40 27 39 38 33 O O O O O O O O O O O O O O O O O O O O O O O O -7.078 2.00 205 A 6.56 6.03 6.01 5.82 5.77 5.64 5.50 5.43 3.96 3.91 3.86 3.79 3.43 3.13 3.11 3.02 2.76 2.59 2.52 2.39 1.22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:z P:z P:z P:z P:z P:y P:y P:x P:x P:y P:x P:x P:y P:y P:y P:x P:x P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 23 22 29 28 24 30 21 27 21 24 30 27 23 29 28 22 25 26 32 31 33 O O O O O O O O O O O O O O O O O O O O O -6.895 2.00 206 A 15.18 14.61 13.45 13.39 3.96 3.76 3.73 3.19 3.13 3.11 3.10 2.97 1.12 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:x P:y P:y P:x P:x P:x P:y P:y P:y P:x D:xy P:x -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 41 36 42 35 18 17 20 18 20 19 17 19 10 40 O O O O O O O O O O O O W O -6.883 2.00 207 A 11.56 10.46 9.64 8.51 7.28 6.13 5.74 4.92 3.77 3.74 3.74 3.69 3.52 3.46 3.41 3.39 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 P:y P:y D:yz D:yz D:xz D:xz D:xz D:yz D:xz D:yz -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 27 30 22 23 21 24 28 29 2 1 6 5 8 3 7 4 O O O O O O O O W W W W W W W W -6.802 2.00 208 A 7.70 6.59 6.34 5.84 4.92 4.27 4.23 3.99 3.84 3.76 3.24 3.19 2.82 2.59 2.53 2.00 1.89 1.79 1.78 1.70 1.53 1.48 1.34 1.25 1.18 1.12 1.05 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:x P:y P:y P:y P:x P:y P:x P:x P:x P:x P:y P:y P:x P:x P:y P:x P:x P:y P:y P:y P:y P:y P:y P:x -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 25 26 24 21 12 31 28 29 11 32 22 23 31 32 12 11 35 36 30 34 33 27 25 26 41 42 39 38 O O O O O O O O O O O O O O O O O O O O O O O O O O O O -6.799 2.00 209 A 6.96 5.60 5.55 5.48 4.93 4.58 4.32 3.62 3.61 3.57 3.25 3.08 2.94 2.84 2.82 2.56 2.17 2.15 1.80 1.68 1.59 1.41 1.41 1.29 1.18 1.13 1.09 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:y P:y P:y P:x P:x P:y P:x P:y P:x P:y P:y P:x P:x P:y P:x P:y P:y P:x P:y P:y P:y P:x P:x P:x P:y P:x -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 31 26 32 28 29 23 25 12 22 30 21 11 27 24 12 34 39 25 26 11 39 41 42 36 32 40 40 35 O O O O O O O O O O O O O O O O O O O O O O O O O O O O -6.788 2.00 210 A 12.72 12.18 11.11 10.49 4.03 3.43 3.10 2.63 2.57 2.52 2.44 2.16 1.96 1.66 1.30 1.26 1.24 1.20 1.18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:y P:x P:x P:y P:x P:x P:y P:y P:y P:y P:x P:x P:y P:y P:y P:y P:y -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 39 33 34 40 14 14 13 16 13 15 32 16 42 15 29 27 12 35 36 O O O O O O O O O O O O O O O O O O O -6.778 2.00 211 A 5.63 5.49 5.03 4.84 4.81 4.63 4.61 4.38 4.06 3.93 3.70 3.70 3.33 3.33 3.26 3.12 3.10 3.07 3.04 2.80 1.89 1.77 1.72 1.62 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:x P:x P:y P:y P:y P:x P:x P:y P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 27 30 23 28 22 29 21 24 35 36 40 41 33 34 39 42 30 27 21 24 23 28 29 22 32 O O O O O O O O O O O O O O O O O O O O O O O O O -6.720 2.00 212 A 9.05 8.39 8.10 7.89 6.95 4.85 3.54 3.36 3.30 3.24 2.40 2.12 2.07 1.91 1.83 1.62 1.54 1.52 1.40 1.38 1.22 1.18 1.15 1.07 1.04 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:z P:z P:z P:z P:x P:z P:z P:x P:y P:z P:z P:z P:y P:z P:z P:z P:z P:z P:z P:x P:z P:x P:x -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 20 18 19 17 12 38 41 31 36 42 38 25 13 35 15 26 14 27 21 16 22 30 40 26 37 17 O O O O O O O O O O O O O O O O O O O O O O O O O O -6.706 2.00 213 A 11.12 4.80 4.55 3.74 3.70 3.50 3.40 3.11 2.71 2.47 2.46 2.40 2.30 2.24 2.08 1.92 1.73 1.70 1.60 1.54 1.47 1.45 1.32 1.22 1.20 1.17 1.16 1.11 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:y P:y P:y P:y P:x P:x P:y P:y P:y P:y P:y P:y P:x P:x P:y P:z P:y P:y P:x P:y P:z P:y P:x P:y P:z P:x P:x -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 38 38 37 17 20 35 20 17 36 26 16 34 28 29 37 16 24 23 12 33 41 19 24 13 13 23 22 40 21 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -6.697 2.00 214 A 9.85 6.13 3.98 3.56 3.39 3.23 3.19 3.05 3.00 2.71 2.45 2.36 2.29 2.29 2.29 1.95 1.72 1.55 1.53 1.49 1.44 1.34 1.22 1.13 1.11 1.08 1.07 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:x P:y P:x P:x P:x P:y P:x P:z P:y P:x P:x P:y P:y P:z P:x P:x P:y P:x P:z P:z P:x P:x P:z P:x P:z P:x -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 38 38 18 18 40 37 19 19 41 29 33 42 15 37 15 19 32 12 36 29 28 35 22 24 17 30 24 23 O O O O O O O O O O O O O O O O O O O O O O O O O O O O -6.673 2.00 215 A 9.50 9.22 9.15 8.83 8.76 5.15 4.08 3.99 3.75 3.74 3.73 3.69 3.46 3.34 1.78 1.30 1.27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:z P:z P:z P:z P:z P:z P:y P:z P:x P:x P:y P:z P:z P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 13 15 14 16 11 37 39 33 34 25 40 32 31 26 12 42 35 O O O O O O O O O O O O O O O O O -6.598 2.00 216 A 17.54 6.94 5.90 4.91 4.17 3.59 3.11 2.91 2.83 2.60 2.58 2.52 2.52 2.27 2.14 1.88 1.83 1.70 1.51 1.50 1.41 1.40 1.39 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:x P:x P:x P:z P:z P:x P:z P:z P:x P:z P:y P:x P:z P:x P:y P:x P:x P:y P:x P:x -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 37 38 11 12 16 40 13 36 35 27 34 33 28 28 16 39 27 15 13 17 14 37 20 30 O O O O O O O O O O O O O O O O O O O O O O O O -6.594 2.00 217 A 17.64 6.94 5.92 4.92 3.96 3.72 3.16 2.94 2.91 2.71 2.63 2.61 2.60 2.46 2.28 2.00 1.86 1.69 1.59 1.54 1.35 1.31 1.23 1.12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:y P:y P:y P:z P:z P:y P:y P:y P:z P:z P:y P:z P:x P:x P:x P:y P:z P:y P:y P:y P:y -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 37 38 11 12 15 14 40 42 33 34 22 22 41 21 39 15 14 37 16 21 18 13 19 24 O O O O O O O O O O O O O O O O O O O O O O O O -6.308 2.00 218 A 19.75 18.10 11.70 10.99 10.02 10.02 1.32 1.19 1.19 1.13 1 1 1 1 1 1 1 1 1 1 P:y P:x P:z P:z P:z P:z P:y P:y P:y P:y -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 25 31 39 41 33 35 38 37 21 23 O O O O O O O O O O -6.305 2.00 219 A 13.74 9.64 9.37 8.20 6.48 5.42 5.39 5.37 5.23 3.38 2.88 2.83 2.12 1.71 1.53 1.51 1.32 1.30 1.25 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:z P:y P:x P:z P:z P:z P:z P:y P:z P:z P:x P:x P:x P:x P:x P:x P:x P:x -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 32 34 36 25 31 39 41 35 33 26 40 42 38 37 30 28 27 21 29 22 O O O O O O O O O O O O O O O O O O O O -6.302 2.00 220 A 25.90 15.64 13.55 13.29 7.34 6.95 4.46 1.31 1.26 1.03 1.01 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:z P:z P:z P:z P:x P:z P:z P:y P:y -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 26 32 42 40 34 36 31 33 35 25 22 O O O O O O O O O O O -6.244 2.00 221 A 8.90 8.84 7.35 7.09 6.52 6.40 6.28 4.48 3.43 3.33 3.11 2.82 2.41 2.01 1.87 1.69 1.62 1.40 1.33 1.28 1.24 1.19 1.12 1.08 1.07 1.04 1.01 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:z P:z P:x P:x P:x P:x P:z P:z P:z P:z P:z P:x P:z P:y P:x P:z P:z P:y P:x P:x P:y P:x P:y P:z P:y P:x -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 23 24 18 19 22 12 21 11 29 14 15 30 28 38 27 30 37 32 31 29 35 36 27 34 12 20 28 33 O O O O O O O O O O O O O O O O O O O O O O O O O O O O -6.242 2.00 222 A 8.95 8.93 6.84 6.69 6.27 6.16 5.92 4.29 4.26 3.90 3.29 2.75 2.26 2.17 1.82 1.66 1.49 1.41 1.35 1.27 1.27 1.26 1.21 1.16 1.15 1.05 1.04 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:y P:y P:z P:z P:z P:y P:z P:z P:z P:z P:z P:y P:y P:x P:z P:z P:x P:x P:z P:y P:y P:z P:x P:y P:x -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 29 30 27 28 12 17 20 16 11 13 24 23 21 22 38 37 12 25 26 22 23 18 41 42 19 24 40 21 O O O O O O O O O O O O O O O O O O O O O O O O O O O O -6.122 2.00 223 A 11.15 10.64 10.49 10.39 9.15 7.90 5.21 4.91 4.05 4.03 3.63 2.97 2.80 2.57 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:y P:z P:y P:y P:y P:y P:z P:y P:z P:z P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 13 16 17 31 20 32 28 27 30 15 29 19 14 18 O O O O O O O O O O O O O O -6.117 2.00 224 A 10.27 10.20 10.14 9.42 9.26 8.40 4.87 4.42 4.25 4.10 3.54 3.17 2.92 2.92 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:x P:z P:x P:x P:x P:x P:x P:z P:z P:z P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 15 19 14 26 18 25 21 22 23 24 16 13 20 17 O O O O O O O O O O O O O O -6.091 2.00 225 A 18.46 7.46 7.00 6.80 4.26 4.18 3.49 3.49 3.15 3.10 2.94 2.42 2.05 1.98 1.83 1.64 1.62 1.55 1.38 1.35 1.31 1.22 1.19 1.04 1.02 1.00 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:x P:x P:x P:x P:z P:x P:x P:z P:x P:x P:x P:x P:z P:z P:z P:y P:x P:x P:z P:y P:x P:y P:x -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 12 30 38 29 23 22 24 21 14 35 36 15 27 28 18 19 29 33 30 12 17 11 34 19 20 18 25 O O O O O O O O O O O O O O O O O O O O O O O O O O O -6.087 2.00 226 A 18.34 7.46 6.93 6.71 5.03 4.17 3.19 3.08 2.95 2.48 2.29 2.26 2.14 1.79 1.75 1.71 1.62 1.48 1.39 1.31 1.31 1.29 1.23 1.20 1.19 1.19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y P:z P:z P:y P:x P:z P:z P:y P:z P:z P:z P:y P:x -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 12 24 38 23 30 27 29 41 42 28 21 22 11 20 23 16 17 12 13 39 18 40 24 14 37 17 O O O O O O O O O O O O O O O O O O O O O O O O O O -6.048 2.00 227 A 15.63 10.87 3.73 3.23 3.16 3.03 2.96 2.93 2.80 2.73 2.69 2.61 2.41 1.99 1.99 1.94 1.92 1.86 1.85 1.70 1.55 1.54 1.50 1.49 1.27 1.24 1.18 1.08 1.07 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:x P:x P:x P:y P:x P:y P:x P:y P:x P:y P:y P:x P:y P:y P:y P:x P:x P:y P:z P:z P:x P:x P:y P:y P:x P:z P:y P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 11 11 37 16 27 31 22 13 12 37 28 12 21 34 27 39 22 13 33 40 22 28 31 32 25 16 26 21 26 27 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -6.045 2.00 228 A 12.58 6.69 5.11 4.63 4.60 4.46 4.22 3.66 3.12 2.98 2.91 2.77 2.73 2.66 2.54 1.98 1.97 1.94 1.91 1.88 1.44 1.39 1.37 1.30 1.27 1.20 1.19 1.15 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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:x P:y P:x P:y P:y P:x P:x P:x P:y P:x P:z P:z P:y P:y P:x P:x P:y P:y -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 11 21 11 27 31 29 24 25 14 37 23 28 15 27 30 12 34 12 33 32 32 27 28 28 19 31 13 37 21 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -6.042 2.00 229 A 12.79 8.08 6.15 5.34 4.93 4.70 3.66 3.50 3.38 3.20 3.10 2.91 2.76 2.38 2.36 2.35 2.27 1.93 1.85 1.73 1.55 1.50 1.31 1.28 1.17 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:x P:x P:y P:y P:x P:x P:y P:y P:x P:y P:x P:x P:y P:y P:x P:y P:y P:y P:y P:y P:z P:y P:y -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 11 28 32 22 24 29 30 23 26 14 37 21 22 25 15 21 12 11 39 16 40 26 31 22 27 25 O O O O O O O O O O O O O O O O O O O O O O O O O O -6.030 2.00 230 A 14.24 13.57 12.35 9.76 5.75 5.56 5.24 4.83 4.49 4.28 4.27 4.15 1.04 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:y P:y P:z P:z P:z P:z P:z P:z P:z P:z P:y D:xy -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 26 25 32 31 20 18 16 14 15 17 13 19 34 9 O O O O O O O O O O O O O W -5.861 2.00 231 A 32.62 26.57 4.37 3.54 2.79 2.59 2.39 2.32 2.24 2.17 2.13 1.93 1.42 1.31 1.24 1.21 1.10 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:y P:x P:y P:x P:y P:x -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 12 11 38 37 29 23 24 28 30 21 22 27 24 29 21 30 23 28 O O O O O O O O O O O O O O O O O O -5.784 2.00 232 A 28.43 21.80 5.24 4.46 4.46 4.42 4.25 4.13 1.28 1.14 1.11 1.10 1.04 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:y P:x P:x P:y P:z P:y P:x P:x P:z P:z P:y -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 11 12 37 25 31 32 26 38 21 27 28 28 22 22 O O O O O O O O O O O O O O -3.510 0.00 233 A 7.91 7.86 7.78 7.78 7.75 7.74 7.68 7.59 4.18 4.15 4.13 4.13 4.13 4.09 3.98 3.98 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:xz D:yz D:xz D:yz D:xz D:xz D:yz D:yz P:y P:x P:y P:x P:y P:x P:x P:y -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 6 2 7 3 8 5 1 4 27 22 28 23 30 21 24 29 W W W W W W W W O O O O O O O O -2.851 0.00 234 A 12.97 12.95 12.03 11.88 4.62 4.52 4.42 4.33 4.19 3.53 3.50 2.87 1.95 1.76 1.67 1.56 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:xz D:xz D:xz D:xz P:z P:z P:z P:z D:yz D:yz D:yz D:yz P:x P:x P:x P:x -4.627 -4.627 -4.627 -4.627 -9.204 -9.204 -9.204 -9.204 -4.627 -4.627 -4.627 -4.627 -9.204 -9.204 -9.204 -9.204 0.80 0.80 0.80 0.80 1.33 1.33 1.33 1.33 0.80 0.80 0.80 0.80 1.33 1.33 1.33 1.33 7 8 6 5 14 19 18 15 3 4 2 1 23 22 24 21 W W W W O O O O W W W W O O O O -2.845 0.00 235 A 13.24 13.05 11.71 11.61 4.69 4.59 4.38 4.37 3.96 3.80 3.22 3.13 1.78 1.72 1.72 1.72 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:yz D:yz D:yz D:yz P:z P:z P:z P:z D:xz D:xz D:xz D:xz P:y P:y P:y P:y -4.627 -4.627 -4.627 -4.627 -9.204 -9.204 -9.204 -9.204 -4.627 -4.627 -4.627 -4.627 -9.204 -9.204 -9.204 -9.204 0.80 0.80 0.80 0.80 1.33 1.33 1.33 1.33 0.80 0.80 0.80 0.80 1.33 1.33 1.33 1.33 1 4 3 2 13 20 17 16 5 8 6 7 28 27 30 29 W W W W O O O O W W W W O O O O -2.674 0.00 236 A 21.64 15.63 3.93 3.90 3.54 3.45 3.39 3.33 3.28 3.18 3.02 2.88 2.74 2.73 2.70 2.64 2.60 2.56 1.68 1.48 1.44 1.28 1.18 1.15 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:xy D:xy D:yz D:xz D:xz D:yz P:z P:z P:z P:z D:yz D:xz P:z P:z P:z P:z D:yz D:xz P:y P:x P:x P:y P:y P:x P:x -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -9.204 -9.204 -9.204 -4.627 -4.627 -9.204 -9.204 -9.204 -9.204 -4.627 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 1.33 1.33 0.80 0.80 1.33 1.33 1.33 1.33 0.80 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 10 9 4 8 7 3 20 17 18 19 1 5 15 14 13 16 2 6 29 24 23 30 28 22 21 W W W W W W O O O O W W O O O O W W O O O O O O O -2.579 0.00 237 A 27.65 20.57 2.90 2.69 2.24 2.24 2.20 2.15 2.08 2.05 2.05 2.04 2.04 2.02 1.95 1.74 1.64 1.62 1.61 1.57 1.47 1.41 1.34 1.33 1.28 1.11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:xy D:xy D:yz D:xz D:xz P:z D:xz P:x P:y D:yz P:z P:x P:y D:yz P:z P:x P:z P:z P:y D:yz P:y D:xz P:x P:z P:z 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4.75 4.68 4.32 4.11 3.68 3.49 3.34 3.06 2.87 2.59 2.37 2.29 2.18 2.06 2.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:xy D:xy D:xy D:xy P:y P:x P:x P:y D:xz D:yz D:yz D:xz D:xz D:yz D:yz P:x P:y D:xz P:y P:x -4.627 -4.627 -4.627 -4.627 -9.204 -9.204 -9.204 -9.204 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -9.204 -4.627 -9.204 -9.204 0.80 0.80 0.80 0.80 1.33 1.33 1.33 1.33 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.80 1.33 1.33 3 8 7 4 35 41 42 36 7 3 4 5 8 2 1 25 32 6 31 26 W W W W O O O O W W W W W W W O O W O O -2.099 0.00 242 A 17.15 15.10 14.37 12.92 8.07 7.41 7.12 6.63 1.00 1 1 1 1 1 1 1 1 2 D:xy D:xy D:xy D:xy P:x P:y P:y P:x D:xy -4.627 -4.627 -4.627 -4.627 -9.204 -9.204 -9.204 -9.204 3.974 0.80 0.80 0.80 0.80 1.33 1.33 1.33 1.33 0.00 5 2 1 6 39 34 33 40 5 W W W W O O O O W -1.950 0.00 243 A 12.68 12.50 11.85 10.21 5.30 4.94 4.94 4.46 3.18 2.66 2.43 2.26 1.79 1.72 1.25 1.11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:xz D:xz D:xz D:xz P:z P:z P:z P:z D:yz D:yz D:yz D:yz 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1 1 1 1 D:yz D:yz D:yz D:yz P:y P:y D:xz D:xz D:xz D:xz P:y P:y P:z P:z P:z P:z P:x P:y P:x P:y D:xy D:xy -4.627 -4.627 -4.627 -4.627 -9.204 -9.204 -4.627 -4.627 -4.627 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -4.627 0.80 0.80 0.80 0.80 1.33 1.33 0.80 0.80 0.80 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1 3 4 2 31 32 8 5 6 7 27 30 17 16 20 13 26 28 25 29 4 3 W W W W O O W W W W O O O O O O O O O O W W -1.904 0.00 246 A 11.47 11.45 10.62 9.72 5.89 5.54 3.11 2.89 2.69 2.32 1.92 1.91 1.69 1.57 1.49 1.45 1.44 1.43 1.39 1.38 1.33 1.11 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:xz D:xz D:xz D:xz P:x P:x D:yz D:yz D:yz D:yz P:z P:z P:x P:y P:x D:xy P:x P:x P:y P:z P:z D:yz D:xy -4.627 -4.627 -4.627 -4.627 -9.204 -9.204 -4.627 -4.627 -4.627 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -4.627 0.80 0.80 0.80 0.80 1.33 1.33 0.80 0.80 0.80 0.80 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 0.80 0.80 6 5 8 7 26 25 2 1 4 3 14 15 21 32 23 7 22 24 31 19 18 8 6 W W W W O O W W W W O O O O O W O O O O O W W -1.651 0.00 247 A 20.79 18.98 8.20 6.86 2.38 2.36 2.08 1.73 1.50 1.43 1.33 1.32 1.25 1.20 1.20 1.17 1.16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 D:xy D:xy P:y P:y D:xy P:y P:y D:yz D:yz P:y P:y D:yz D:yz D:yz D:xy D:yz D:yz -4.627 -4.627 -9.204 -9.204 -4.627 -9.204 -9.204 -4.627 -4.627 -9.204 -9.204 -4.627 -4.627 -4.627 3.974 -4.627 -4.627 0.80 0.80 1.33 1.33 0.80 1.33 1.33 0.80 0.80 1.33 1.33 0.80 0.80 0.80 0.00 0.80 0.80 4 3 36 35 8 19 18 7 3 17 20 6 8 10 4 4 5 W W O O W O O W W O O W W W W W W -1.626 0.00 248 A 15.62 14.92 5.96 5.93 3.98 3.08 2.85 2.40 2.24 2.02 1.81 1.68 1.40 1.37 1.35 1.30 1.24 1.12 1.08 1.07 1.03 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:xy D:xy P:x P:x D:xz D:xz D:xz D:xz D:xz D:xz P:x P:x P:z D:xz D:xy P:x D:xy P:z D:xy P:x P:x P:x P:x -4.627 -4.627 -9.204 -9.204 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -9.204 -9.204 -4.627 -4.627 -9.204 -4.627 -9.204 -4.627 -9.204 -9.204 -9.204 -9.204 0.80 0.80 1.33 1.33 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 1.33 0.80 0.80 1.33 0.80 1.33 0.80 1.33 1.33 1.33 1.33 8 7 42 41 1 3 4 10 9 2 20 17 33 7 4 31 3 35 5 38 18 37 19 W W O O W W W W W W O O O W W O W O W O O O O -1.563 0.00 249 A 13.07 11.93 5.27 5.05 4.70 4.21 4.13 3.97 3.10 2.48 2.44 2.39 2.31 1.94 1.80 1.70 1.50 1.34 1.21 1.18 1.16 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 D:yz D:yz D:yz P:y D:yz P:z P:z D:xy D:xy D:xz P:y P:y D:xy D:xy D:xz D:z2 P:y D:yz D:yz D:yz P:y D:z2 -4.627 -4.627 -4.627 -9.204 -4.627 -9.204 -9.204 -4.627 -4.627 -4.627 -9.204 -9.204 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 3.974 3.974 -9.204 -4.627 0.80 0.80 0.80 1.33 0.80 1.33 1.33 0.80 0.80 0.80 1.33 1.33 0.80 0.80 0.80 0.80 1.33 0.80 0.00 0.00 1.33 0.80 5 7 9 25 10 41 39 4 3 1 37 38 1 2 3 7 36 6 7 5 35 5 W W W O W O O W W W O O W W W W O W W W O W -1.549 0.00 250 A 9.51 8.11 7.47 6.78 6.56 5.24 4.89 3.72 3.60 3.22 3.18 3.18 2.47 2.44 2.08 2.06 1.70 1.70 1.67 1.11 1.03 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:xy D:xy D:xz D:xz D:xz D:xz D:xz D:xz P:x P:x P:x P:x P:z P:x P:z P:x P:z D:xy D:xy P:x P:z P:x -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -4.627 -9.204 -9.204 -9.204 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 1.33 1.33 8 7 2 4 9 1 10 3 42 41 37 32 34 38 36 31 33 5 6 20 35 17 W W W W W W W W O O O O O O O O O W W O O O -1.531 0.00 251 A 10.03 9.84 5.25 5.20 4.94 4.06 3.91 3.68 3.33 2.68 2.32 2.10 2.03 1.90 1.83 1.79 1.75 1.72 1.53 1.48 1.41 1.36 1.24 1.18 1.14 1.13 1.11 1.05 1.04 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 D:yz D:yz D:xz D:xz D:xz P:z P:y D:xz P:z D:z2 D:yz P:z D:x2-y2 P:z P:z D:yz P:x D:z2 D:x2-y2 P:z P:x D:z2 D:z2 P:y D:xy D:yz D:z2 D:xy D:z2 D:yz -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -9.204 -4.627 -9.204 -4.627 -4.627 -9.204 -4.627 -9.204 -9.204 -4.627 -9.204 -4.627 -4.627 -9.204 -9.204 -4.627 -4.627 -9.204 -4.627 3.974 -4.627 -4.627 -4.627 3.974 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.80 1.33 0.80 0.80 1.33 0.80 1.33 1.33 0.80 1.33 0.80 0.80 1.33 1.33 0.80 0.80 1.33 0.80 0.00 0.80 0.80 0.80 0.00 6 8 4 2 1 40 26 3 42 6 9 34 9 36 33 10 32 2 10 35 31 3 4 37 4 8 1 3 8 6 W W W W W O O W O W W O W O O W O W W O O W W O W W W W W W -1.500 0.00 252 A 16.68 11.99 11.68 5.91 4.93 4.90 4.30 2.98 2.09 1.95 1.90 1.39 1.10 1.08 1.03 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 D:xy D:xy D:xy P:x P:x D:xy P:y P:x P:y P:y P:x D:yz D:yz D:xz P:y D:xy -4.627 -4.627 -4.627 -9.204 -9.204 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -4.627 -4.627 -9.204 3.974 0.80 0.80 0.80 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 0.80 0.80 0.80 1.33 0.00 5 6 1 39 40 2 33 13 13 34 16 7 5 6 16 5 W W W O O W O O O O O W W W O W -1.466 0.00 253 A 17.92 13.33 9.93 8.09 6.79 5.16 3.59 3.38 3.20 2.34 2.09 1.69 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 D:xy D:xy D:xy D:xy P:y P:y P:x P:y P:x P:y P:x P:x P:y -4.627 -4.627 -4.627 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 0.80 0.80 0.80 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 2 1 5 6 34 33 39 14 40 15 14 15 16 W W W W O O O O O O O O O -1.416 0.00 254 A 7.20 6.99 5.39 4.98 4.92 4.74 3.91 3.66 2.84 2.53 2.26 1.98 1.93 1.71 1.59 1.56 1.50 1.47 1.46 1.46 1.33 1.25 1.23 1.14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:yz D:yz D:xz D:xz D:xz D:yz D:xz D:yz P:z P:z P:y P:z P:z P:z P:z P:z P:z P:z D:z2 P:x P:x D:z2 P:z P:y -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -9.204 -9.204 -4.627 -9.204 -9.204 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 1.33 8 6 1 2 4 5 3 7 40 42 26 33 34 36 41 39 35 11 6 32 31 7 12 25 W W W W W W W W O O O O O O O O O O W O O W O O -1.398 0.00 255 A 13.67 10.81 4.36 3.90 3.78 3.73 3.62 3.55 3.40 3.04 3.01 2.87 2.79 2.70 2.32 2.29 2.20 2.08 1.68 1.51 1.44 1.44 1.35 1.30 1.24 1.10 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 D:xy D:xy D:yz D:xz D:xz D:yz D:yz D:xz D:xz P:y D:yz P:x P:x P:y P:y P:x P:x P:y P:z P:z P:z P:z P:z P:z P:z P:z D:xy -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 3.974 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.00 10 9 3 7 8 4 2 6 5 29 1 23 24 30 28 22 21 27 17 14 20 15 16 18 19 13 10 W W W W W W W W W O W O O O O O O O O O O O O O O O W -1.251 0.00 256 A 7.67 5.43 5.22 4.38 3.29 2.32 2.08 2.06 2.04 2.02 1.85 1.77 1.77 1.49 1.47 1.42 1.42 1.42 -1.38 1.36 1.34 1.34 1.30 1.26 1.24 1.23 1.21 1.17 1.13 1.03 1.01 1 1 1 1 2 1 1 1 2 2 2 1 2 1 1 2 1 2 2 1 1 1 1 1 1 1 2 1 2 1 1 D:xy D:xy D:xy D:xy S S D:xy P:x S S S P:x S S P:x S S S S P:y S S P:y P:y D:xy P:y S P:y S P:x P:y -4.627 -4.627 -4.627 -4.627 2.536 -6.626 -4.627 -9.204 2.536 2.536 2.536 -9.204 2.536 -6.626 -9.204 2.536 -6.626 2.536 2.536 -9.204 -6.626 -6.626 -9.204 -9.204 -4.627 -9.204 2.536 -9.204 2.536 -9.204 -5.426 0.80 0.80 0.80 0.80 0.00 1.00 0.80 1.33 0.00 0.00 0.00 1.33 0.00 1.00 1.33 0.00 1.00 0.00 0.00 1.33 1.00 1.00 1.33 1.33 0.80 1.33 0.00 1.33 0.00 1.33 0.67 7 3 4 8 46 46 6 41 48 52 44 17 43 48 18 63 44 62 54 18 52 43 19 36 9 17 55 35 57 20 98 W W W W H H W O H H H O H H O H H H H O H H O O W O H O H O C -1.155 0.00 257 A 7.23 5.20 5.07 4.38 4.12 4.05 -3.82 3.44 3.16 3.14 3.10 3.03 3.01 -2.99 2.86 2.80 -2.72 2.36 2.19 2.17 2.16 -2.04 2.04 1.92 1.89 1.87 1.84 1.81 1.80 -1.76 1.74 1.68 -1.66 1.65 1.64 1.61 -1.55 -1.54 1.42 -1.40 -1.36 1.35 1.35 1.31 -1.29 1.27 1.24 1.21 1.20 1.19 1.17 1.16 -1.15 -1.13 1.11 -1.11 -1.09 -1.05 1.03 2 1 2 2 2 2 2 1 1 1 1 2 2 2 2 1 2 1 1 2 1 2 1 2 1 2 1 2 2 2 1 1 2 2 2 2 2 1 2 2 2 1 2 1 2 1 1 1 2 1 2 3 1 2 1 2 1 2 1 S S S S S S S S S S P:y S S S S S S D:xy S S S S S S P:x S D:xy S S S P:x S S S S S S S S S S S S S S S S S S P:x S S S P:x S S S P:y S 2.536 -6.626 2.536 2.536 2.536 2.536 2.536 -6.626 -6.626 -6.626 -5.426 2.536 2.536 2.536 2.536 -6.626 2.536 -4.627 -6.626 2.536 -6.626 11.654 -6.626 2.536 -5.426 2.536 -4.627 2.536 2.536 2.536 -5.426 -6.626 2.536 2.536 2.536 2.536 2.536 -6.626 2.536 16.011 2.536 -6.626 2.536 -6.626 2.536 -6.626 -6.626 -6.626 2.536 -5.426 2.536 1.301 -6.626 4.695 -6.626 2.536 -6.626 4.695 -6.626 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 0.67 0.00 0.00 0.00 0.00 1.00 0.00 0.80 1.00 0.00 1.00 0.00 1.00 0.00 0.67 0.00 0.80 0.00 0.00 0.00 0.67 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 1.00 1.00 0.00 0.67 0.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 1.00 46 46 52 48 44 43 51 52 43 44 98 50 83 47 82 48 54 6 50 49 83 98 82 76 96 77 2 86 85 89 98 49 71 90 84 79 81 51 72 91 87 76 68 77 67 86 84 85 45 108 69 3 47 96 79 74 54 95 90 H H H H H H H H H H C H H H H H H W H H H C H H C H W H H H C H H H H H H H H N H H H H H H H H H C H W H C H H H C H -1.071 0.00 258 A 7.24 7.20 5.29 5.29 4.16 4.14 -3.87 3.73 3.65 -3.54 3.36 3.23 3.17 -2.93 2.87 2.84 2.84 2.82 2.81 2.63 2.40 -2.23 2.16 2.16 2.16 2.15 2.14 2.13 2.03 1.83 -1.80 1.79 1.71 1.58 1.57 -1.55 -1.55 -1.44 1.42 1.38 1.35 1.32 1.31 1.30 1.29 1.28 -1.28 -1.27 1.27 1.26 1.24 -1.20 -1.14 1.09 -1.08 1.06 -1.06 1.03 1.01 -1.01 -1.00 2 2 1 1 2 2 2 2 2 2 2 2 2 2 1 1 2 1 1 1 1 2 1 1 2 1 1 1 2 2 2 2 2 2 2 1 2 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 3 2 1 2 2 2 S S S S S S S S S S S S S S P:y S S S S S S S S P:x S P:z S S S S S S S S S S S S S D:xy D:xy S S P:y S P:x S S S S S S S S S S P:y S S P:y P:y 2.536 2.536 -6.626 -6.626 2.536 2.536 2.536 2.536 2.536 2.536 2.536 2.536 2.536 2.536 -5.426 -6.626 2.536 -6.626 -6.626 -6.626 -6.626 11.654 -6.626 -5.426 2.536 -5.426 -6.626 -6.626 2.536 2.536 2.536 2.536 2.536 2.536 2.536 -6.626 2.536 -6.626 2.536 -4.627 -4.627 -6.626 -6.626 -5.426 -6.626 -5.426 2.536 16.011 -6.626 -6.626 -6.626 -6.626 2.536 -6.626 11.654 1.301 4.695 -6.626 2.536 4.695 4.695 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 1.00 0.00 1.00 1.00 1.00 1.00 0.00 1.00 0.67 0.00 0.67 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.80 0.80 1.00 1.00 0.67 1.00 0.67 0.00 0.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 62 63 62 63 57 55 56 61 83 60 59 82 65 64 101 57 46 61 55 83 82 101 46 101 79 99 59 65 86 52 81 85 84 48 43 56 87 60 44 3 8 86 52 98 84 108 51 92 79 85 43 64 89 44 108 7 101 48 58 100 99 H H H H H H H H H H H H H H C H H H H H H C H C H C H H H H H H H H H H H H H W W H H C H C H N H H H H H H C W C H H C C -1.055 0.00 259 A 6.73 6.70 4.95 4.93 4.10 4.09 4.08 3.78 -3.44 3.29 3.07 -2.90 2.89 2.86 2.78 2.77 2.75 2.60 2.53 -2.44 2.24 2.17 2.11 -2.11 2.04 2.00 1.89 1.81 1.81 1.78 1.71 1.67 1.65 -1.59 1.56 1.54 1.52 1.48 1.47 -1.44 1.37 1.34 -1.30 1.29 -1.27 1.23 -1.20 1.19 -1.18 -1.15 -1.13 1.10 -1.07 1.05 1.04 1.02 -1.02 -1.02 2 2 1 1 2 2 2 2 2 2 1 2 2 1 1 1 2 1 1 2 1 2 2 2 1 1 2 1 2 1 1 1 2 2 2 1 1 1 1 1 1 1 2 2 2 1 1 1 2 2 2 1 2 2 2 3 2 1 S S S S S S S S S S S S S S S S S S P:x S P:z S S S D:xy P:y S S S S D:xy P:x S S S S S D:xy S S P:z S S S S S S P:y S S S S S S S S P:x S 2.536 2.536 -6.626 -6.626 2.536 2.536 2.536 2.536 2.536 2.536 -6.626 2.536 2.536 -6.626 -6.626 -6.626 2.536 -6.626 -5.426 2.536 -5.426 2.536 2.536 11.654 -4.627 -5.426 2.536 -6.626 2.536 -6.626 -4.627 -5.426 2.536 2.536 2.536 -6.626 -6.626 -4.627 -6.626 -6.626 -5.426 -6.626 16.011 2.536 11.654 -6.626 -6.626 -5.426 2.536 2.536 2.536 -6.626 2.536 2.536 2.536 1.301 4.695 -6.626 0.00 0.00 1.00 1.00 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 1.00 0.67 0.00 0.67 0.00 0.00 0.00 0.80 0.67 0.00 1.00 0.00 1.00 0.80 0.67 0.00 0.00 0.00 1.00 1.00 0.80 1.00 1.00 0.67 1.00 0.00 0.00 0.00 1.00 1.00 0.67 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 77 76 77 76 69 83 68 82 67 78 83 74 75 82 69 68 72 78 106 71 103 86 85 106 6 106 84 75 63 72 7 108 62 87 79 84 86 2 85 67 109 63 93 90 108 62 74 108 89 81 64 79 56 65 57 4 106 71 H H H H H H H H H H H H H H H H H H C H C H H C W C H H H H W C H H H H H W H H C H N H C H H C H H H H H H H W C H -0.952 0.00 260 A 6.18 6.12 5.08 5.05 4.06 3.84 3.76 3.63 1.79 1.76 1.61 1.57 1.53 1.53 1.42 1.38 1.35 1.30 1.29 1.29 1.24 1.20 1.20 1.17 1.14 1.12 1.09 1.08 1.08 1.04 1.03 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 D:xy D:xy D:xy D:xy D:xy D:xy D:xy D:xy P:x P:y S P:x S S P:y P:y P:y P:y P:x S P:x S S P:x P:x P:y S P:x P:x P:y P:x -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -9.204 2.536 -9.204 2.536 2.536 -9.204 -9.204 -9.204 -9.204 -9.204 -6.626 -9.204 -6.626 -6.626 -9.204 -9.204 -9.204 2.536 -9.204 -9.204 -9.204 -9.204 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.00 1.33 0.00 0.00 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.00 1.00 1.33 1.33 1.33 0.00 1.33 1.33 1.33 1.33 8 4 1 6 7 5 3 2 42 36 46 20 77 76 18 15 20 33 40 46 19 77 76 16 41 19 52 15 17 13 13 W W W W W W W W O O H O H H O O O O O H O H H O O O H O O O O -0.887 0.00 261 A 3.45 3.18 2.43 2.37 2.36 2.28 2.20 2.19 2.18 2.16 2.16 2.15 2.10 2.10 1.99 1.98 1.81 1.77 1.71 1.65 1.63 1.63 1.62 1.57 1.27 1.25 1.21 1.16 1.15 1.08 1.07 1.06 1.04 1.01 1 1 1 1 1 1 1 2 2 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 D:xy D:xy D:xz D:yz D:xz D:yz D:yz S S D:xz S D:xz D:yz S D:xy D:xy D:xy S D:xy S S S S S S S D:xy P:x P:y S D:xy D:yz P:y S -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 2.536 2.536 -4.627 2.536 -4.627 -4.627 2.536 -4.627 -4.627 -4.627 2.536 -4.627 2.536 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -4.627 -9.204 -9.204 2.536 -4.627 -4.627 -9.204 2.536 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.00 0.00 0.80 0.00 0.80 0.80 0.00 0.80 0.80 0.80 0.00 0.80 0.00 1.00 1.00 1.00 1.00 1.00 1.00 0.80 1.33 1.33 0.00 0.80 0.80 1.33 0.00 9 10 5 2 8 4 1 76 63 7 62 6 3 77 6 2 1 83 5 82 62 63 76 77 83 82 4 22 28 68 7 10 29 55 W W W W W W W H H W H W W H W W W H W H H H H H H H W O O H W W O H -0.854 0.00 262 A 26.38 20.71 9.54 7.42 3.82 3.49 2.72 2.49 1.88 1.83 1.56 1.52 1.45 1.41 1.34 1.33 1.10 1.09 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 D:xz D:xz P:x P:x P:x P:x P:x P:x D:xz D:xz P:z D:xz D:xz D:yz P:z P:z D:xz P:z -4.627 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 3.974 -9.204 3.974 -4.627 -4.627 -9.204 -9.204 -4.627 -9.204 0.80 0.80 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.00 1.33 0.00 0.80 0.80 1.33 1.33 0.80 1.33 9 10 37 38 27 28 30 29 1 9 28 10 2 9 27 29 4 30 W W O O O O O O W W O W W W O O W O -0.847 0.00 263 A 25.53 20.73 9.29 7.45 3.64 3.34 2.84 2.56 1.78 1.66 1.63 1.53 1.52 1.39 1.24 1.17 1.15 1.09 1.03 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 D:yz D:yz P:y P:y P:y P:y P:y P:y D:yz D:yz P:z D:xz D:yz P:z D:yz D:yz P:z P:z D:yz -4.627 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 3.974 -4.627 -9.204 -4.627 3.974 -9.204 -4.627 -4.627 -9.204 -9.204 -4.627 0.80 0.80 1.33 1.33 1.33 1.33 1.33 1.33 0.00 0.80 1.33 0.80 0.00 1.33 0.80 0.80 1.33 1.33 0.80 9 10 37 38 21 22 24 23 9 6 22 10 10 23 5 7 21 24 8 W W O O O O O O W W O W W O W W O O W -0.813 0.00 264 A 19.80 13.38 7.28 4.81 4.33 3.93 3.64 2.96 2.91 2.77 2.69 2.66 1.31 1.25 1.19 1.18 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 D:xz D:xz P:x P:x P:x P:x D:xz P:x P:x D:xz D:xz D:xz P:x D:z2 D:z2 P:x D:xz -4.627 -4.627 -9.204 -9.204 -9.204 -9.204 -4.627 -9.204 -9.204 -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 -9.204 3.974 0.80 0.80 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 0.80 0.80 1.33 0.80 0.80 1.33 0.00 10 9 38 37 30 29 4 27 28 3 1 2 32 2 3 31 10 W W O O O O W O O W W W O W W O W -0.808 0.00 265 A 5.62 4.17 3.36 2.90 2.85 2.80 2.76 2.58 2.23 2.19 2.07 1.99 1.96 1.78 1.58 1.56 1.47 1.41 1.40 1.29 1.19 1.13 1.09 1.05 1.04 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:yz D:xy D:xy D:xy D:xy D:yz D:xz D:yz D:xy D:xz D:yz P:y D:xz D:xy D:xz D:yz D:yz D:xz D:xz P:y P:y D:yz P:y P:y P:x P:x -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -9.204 -4.627 -9.204 -9.204 -9.204 -9.204 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.80 1.33 1.33 1.33 1.33 10 1 5 9 6 9 6 2 2 9 1 38 5 10 7 4 3 8 10 24 33 8 37 23 13 15 W W W W W W W W W W W O W W W W W W W O O W O O O O -0.802 0.00 266 A 13.86 13.59 5.10 4.89 3.00 2.96 2.92 2.77 2.66 2.56 2.46 2.46 1.90 1.32 1.09 1.09 1.08 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:yz D:yz P:y P:y P:y P:y P:y P:y D:yz D:yz D:yz D:yz D:xy D:z2 D:xy P:y D:xy P:y -4.627 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -9.204 0.80 0.80 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 10 9 38 37 21 24 23 22 5 8 6 7 2 6 6 25 5 26 W W O O O O O O W W W W W W W O W O -0.504 0.00 267 A 11.45 11.42 11.34 11.20 2.16 2.15 2.15 2.14 2.06 2.04 2.00 1.98 1.96 1.94 1.94 1.86 1.45 1.10 1.10 1.09 1.08 1 1 1 1 1 1 1 1 2 1 1 2 2 2 1 1 1 1 1 1 1 D:x2-y2 D:x2-y2 D:x2-y2 D:x2-y2 P:y P:y P:x P:x P:x D:x2-y2 D:x2-y2 P:y P:y P:x D:x2-y2 D:x2-y2 S S S S S -4.627 -4.627 -4.627 -4.627 -9.204 -9.204 -9.204 -9.204 -0.653 -4.627 -4.627 -0.653 -0.653 -0.653 -4.627 -4.627 -24.141 -24.141 -24.141 -24.141 -24.141 0.80 0.80 0.80 0.80 1.33 1.33 1.33 1.33 0.00 0.80 0.80 0.00 0.00 0.00 0.80 0.80 2.00 2.00 2.00 2.00 2.00 8 4 3 7 41 42 36 35 4 1 6 8 7 3 2 5 12 19 20 17 18 W W W W O O O O W W W W W W W W O O O O O -0.409 0.00 268 A 11.37 11.14 10.81 10.74 1.93 1.88 1.86 1.85 1.84 1.83 1.82 1.73 1.72 1.70 1.69 1.68 1.45 1.33 1.25 1.24 1.20 1.20 1.18 1.16 1.14 1 1 1 1 1 2 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:x2-y2 D:x2-y2 D:x2-y2 D:x2-y2 P:y P:y P:y P:x P:x P:x P:x D:x2-y2 D:x2-y2 D:x2-y2 P:y D:x2-y2 D:z2 D:z2 S D:z2 S S D:z2 S S -4.627 -4.627 -4.627 -4.627 -9.204 -0.653 -0.653 -0.653 -9.204 -0.653 -9.204 -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 -4.627 -24.141 -4.627 -24.141 -24.141 -4.627 -24.141 -24.141 0.80 0.80 0.80 0.80 1.33 0.00 0.00 0.00 1.33 0.00 1.33 0.80 0.80 0.80 1.33 0.80 0.80 0.80 2.00 0.80 2.00 2.00 0.80 2.00 2.00 1 6 5 2 40 6 5 2 34 1 33 4 8 7 39 3 6 2 15 1 16 13 5 14 11 W W W W O W W W O W O W W W O W W W O W O O W O O -0.291 0.00 269 A 11.61 -8.53 8.34 7.81 4.98 4.88 4.57 4.14 3.84 3.77 3.68 3.46 2.41 2.31 2.29 2.24 2.07 -1.97 1.69 1.57 -1.26 1.23 1.22 1.14 1.10 1.03 1.02 1 2 1 2 1 2 2 2 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 S S P:y S P:y S P:y S P:z P:x S P:x P:x S P:z P:z P:x S S P:x S P:y S P:z P:x P:y P:z -18.745 16.011 -5.426 2.536 -5.426 2.536 4.695 2.536 -5.426 -5.426 -13.915 -5.426 4.695 -6.626 -5.426 -5.426 -5.426 11.654 -18.745 -5.426 16.011 -7.230 -6.626 -5.426 -7.230 10.872 -5.426 2.00 0.00 0.67 0.00 0.67 0.00 0.00 0.00 0.67 0.67 2.00 0.67 0.00 1.00 0.67 0.67 0.67 0.00 2.00 0.67 0.00 1.00 1.00 0.67 1.00 0.00 0.67 91 91 98 46 96 44 98 43 95 98 98 95 98 46 98 97 96 98 94 97 94 91 44 109 91 43 96 N N C H C H C H C C C C C H C C C C N C N N H C N H C -0.270 0.00 270 A 8.26 -6.04 5.54 5.39 5.39 4.31 3.76 3.75 3.66 2.98 2.86 -2.74 2.53 2.34 2.31 2.14 1.98 1.95 1.91 1.89 1.88 1.83 1.81 1.77 1.40 1.38 -1.34 1.25 1.10 -1.03 1 2 1 2 1 1 1 1 2 1 2 2 1 1 2 1 2 2 2 1 1 1 1 1 1 2 2 2 2 2 S S P:x S P:z P:y P:x S S P:y P:x S S P:z S P:y S P:y S P:z P:x P:y P:x S S S S P:y P:z S -18.745 16.011 -5.426 2.536 -5.426 -5.426 -5.426 -18.745 2.536 -5.426 4.695 16.011 -13.915 -5.426 2.536 -5.426 2.536 4.695 2.536 -5.426 -5.426 -5.426 -5.426 -6.626 -18.745 2.536 11.654 4.695 4.695 16.011 2.00 0.00 0.67 0.00 0.67 0.67 0.67 2.00 0.00 0.67 0.00 0.00 2.00 0.67 0.00 0.67 0.00 0.00 0.00 0.67 0.67 0.67 0.67 1.00 2.00 0.00 0.00 0.00 0.00 0.00 94 94 108 83 109 110 107 92 82 108 108 92 108 99 84 101 62 108 46 108 100 102 101 83 91 63 108 101 109 91 N N C H C C C N H C C N C C H C H C H C C C C H N H C C C N -0.244 0.00 271 A 5.16 4.76 -3.79 3.54 3.54 -3.49 3.48 3.35 3.23 2.69 2.65 2.54 2.51 -2.44 2.43 2.42 2.32 2.31 2.20 2.20 2.20 2.19 2.17 2.14 1.84 1.69 1.68 1.57 1.49 1.46 1.45 1.42 1.41 1.38 1.36 1.35 1.28 1.16 1.14 1.06 1 1 2 2 1 2 1 1 1 2 1 1 2 2 2 1 2 1 2 1 1 1 1 1 2 1 2 2 1 1 2 1 1 2 2 2 1 2 1 1 S S S S P:y S P:z S P:z S P:x P:x S S S P:y S P:z S P:x P:y P:x P:y P:x P:y S S P:x P:y P:y P:x P:x S S P:x S S P:y S P:z -18.745 -18.745 16.011 2.536 -5.426 16.011 -5.426 -18.745 -5.426 2.536 -5.426 -5.426 2.536 16.011 2.536 -5.426 2.536 -5.426 2.536 -5.426 -5.426 -5.426 -5.426 -5.426 4.695 -13.915 2.536 4.695 -5.426 -5.426 4.695 -5.426 -13.915 2.536 4.695 2.536 -13.915 4.695 -6.626 -5.426 2.00 2.00 0.00 0.00 0.67 0.00 0.67 2.00 0.67 0.00 0.67 0.67 0.00 0.00 0.00 0.67 0.00 0.67 0.00 0.67 0.67 0.67 0.67 0.67 0.00 2.00 0.00 0.00 0.67 0.67 0.00 0.67 2.00 0.00 0.00 0.00 2.00 0.00 1.00 0.67 92 93 92 63 101 93 99 94 103 77 106 100 62 94 82 105 76 109 83 104 102 101 106 108 101 101 61 106 108 110 101 107 106 84 108 78 108 106 63 106 N N N H C N C N C H C C H N H C H C H C C C C C C C H C C C C C C H C H C C H C -0.222 0.00 272 A 8.17 -5.96 5.63 5.56 5.01 4.83 4.47 3.91 3.55 3.54 3.43 -3.28 3.02 2.97 2.88 2.88 2.82 2.51 2.27 2.23 2.01 1.97 1.86 1.81 1.79 1.73 1.62 -1.60 1.39 1.32 1.13 1.12 -1.03 1 2 2 1 1 2 1 1 1 1 2 2 2 1 1 2 1 2 2 1 1 1 2 1 1 1 2 2 1 2 2 1 2 S S S P:z P:x S S P:y P:x P:y S S S P:z P:y P:x S S P:y P:x P:x P:z P:y S P:y S S S S P:x P:z S S -18.745 16.011 2.536 -5.426 -5.426 2.536 -18.745 -5.426 -5.426 -5.426 2.536 16.011 2.536 -5.426 -5.426 4.695 -13.915 2.536 4.695 -5.426 -5.426 -5.426 4.695 -6.626 -5.426 -13.915 2.536 11.654 -6.626 4.695 4.695 -6.626 11.654 2.00 0.00 0.00 0.67 0.67 0.00 2.00 0.67 0.67 0.67 0.00 0.00 0.00 0.67 0.67 0.00 2.00 0.00 0.00 0.67 0.67 0.67 0.00 1.00 0.67 2.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 93 93 76 103 106 77 92 105 104 106 62 92 63 99 101 106 106 78 106 101 100 106 101 76 102 101 61 106 77 101 103 62 101 N N H C C H N C C C H N H C C C C H C C C C C H C C H C H C C H C -0.075 0.00 273 A -14.52 11.39 8.77 8.76 8.69 -8.61 7.14 7.07 6.12 -5.55 5.50 4.76 4.53 4.49 4.37 4.02 -3.44 3.28 3.27 3.26 3.22 2.95 2.77 2.75 2.62 -2.48 2.45 -2.38 2.37 -2.35 2.34 -2.13 2.12 2.03 1.94 1.93 1.91 1.85 -1.78 1.71 1.69 -1.55 -1.42 -1.22 -1.21 1.18 2 1 1 1 1 2 2 2 2 2 1 1 1 2 2 1 2 2 2 2 1 2 2 1 1 2 2 2 1 2 1 2 1 2 1 1 1 2 2 2 1 2 2 2 2 1 P:z S S S S P:z S S S P:z S S S S S S P:y S S S P:z S S P:z S P:z S P:x S P:x S P:y S S S S P:z S P:y S P:z P:x P:x P:x P:y S 4.695 -6.626 -6.626 -6.626 -6.626 4.695 2.536 2.536 2.536 4.695 -6.626 -6.626 -6.626 2.536 2.536 -6.626 4.695 2.536 2.536 2.536 -5.426 2.536 2.536 -5.426 -6.626 4.695 2.536 4.695 -6.626 4.695 -6.626 4.695 -6.626 2.536 -6.626 -6.626 -5.426 2.536 4.695 2.536 -5.426 4.695 4.695 4.695 4.695 -6.626 0.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.67 0.00 0.00 0.67 1.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 1.00 1.00 0.67 0.00 0.00 0.00 0.67 0.00 0.00 0.00 0.00 1.00 98 46 48 44 52 96 44 48 52 95 43 83 50 46 43 82 108 50 90 83 97 53 79 98 90 97 82 95 85 108 79 109 86 45 53 49 95 85 107 86 96 109 110 98 96 45 C H H H H C H H H C H H H H H H C H H H C H H C H C H C H C H C H H H H C H C H C C C C C H -0.065 0.00 274 A 6.85 6.15 5.80 5.22 4.67 4.57 -4.44 4.35 4.17 -4.17 4.16 4.12 3.65 3.58 -3.53 3.47 -3.37 3.34 3.21 3.20 3.05 2.92 2.88 -2.87 2.71 2.69 2.68 2.62 2.58 2.55 -2.46 -2.45 -2.44 -2.40 2.39 2.22 -2.18 2.18 -2.15 2.14 2.13 -2.12 2.12 2.11 2.09 -2.06 2.05 -2.05 2.03 1.88 1.81 1.80 -1.61 -1.56 1.54 1.53 -1.41 1.41 1.37 -1.35 -1.31 1.15 1.14 1.14 1.12 -1.12 1.03 1 1 1 2 1 2 2 2 1 2 2 2 2 1 2 1 2 1 1 1 1 1 1 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 1 1 2 2 2 1 2 1 1 2 2 1 2 2 2 1 2 2 2 1 1 1 2 1 S S S S S S P:x S S P:y S S S S P:y S P:x S S S S S S P:x S S S S S S P:y P:y P:y P:x S S P:z S P:y S S P:x S S S P:x S P:y S S S S P:y P:x S S P:x S S P:x P:y S S P:y P:y P:z P:x -6.626 -6.626 -6.626 2.536 -6.626 2.536 4.695 2.536 -6.626 4.695 2.536 2.536 2.536 -6.626 4.695 -6.626 4.695 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 4.695 2.536 2.536 2.536 -6.626 2.536 2.536 4.695 4.695 4.695 4.695 2.536 2.536 4.695 2.536 4.695 2.536 2.536 4.695 -6.626 -6.626 -6.626 4.695 2.536 4.695 -6.626 2.536 -6.626 -6.626 4.695 4.695 -6.626 2.536 4.695 2.536 -6.626 4.695 4.695 2.536 -6.626 -5.426 -5.426 4.695 -5.426 1.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 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 0.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.67 0.67 0.00 0.67 82 63 62 82 83 79 101 59 79 108 63 65 62 59 101 77 108 65 57 76 86 43 55 99 90 57 75 85 43 72 107 109 106 102 77 83 98 86 99 85 55 109 75 52 90 106 76 100 72 52 69 68 103 110 46 69 103 68 48 105 104 49 49 108 110 95 100 H H H H H H C H H C H H H H C H C H H H H H H C H H H H H H C C C C H H C H C H H C H H H C H C H H H H C C H H C H H C C H H C C C C -0.036 0.00 275 A 7.82 7.31 -5.41 5.20 4.89 4.81 -4.03 3.96 3.95 3.88 3.59 3.56 3.52 -3.34 3.28 3.22 -3.19 3.17 3.05 3.04 -2.91 2.87 2.81 2.81 2.76 2.74 -2.66 2.51 -2.45 -2.44 -2.42 2.38 2.35 -2.26 2.23 2.19 2.15 -2.13 2.06 2.00 1.95 1.93 1.90 1.89 1.85 1.81 -1.75 1.74 -1.68 1.68 1.64 1.64 1.59 -1.57 -1.55 -1.54 1.51 -1.48 1.46 1.41 -1.41 -1.34 1.30 1.25 -1.14 1.10 1.02 1 1 2 1 1 2 2 1 2 1 2 1 2 2 1 1 2 2 2 2 2 2 2 1 1 1 2 1 2 2 2 2 1 2 1 1 1 2 1 2 2 1 1 2 2 2 2 2 2 2 2 1 1 2 2 2 2 2 2 2 2 2 1 2 2 1 1 S S P:y S S S P:x S S S S S S P:y S S P:y S S S P:z S S S S S P:x S P:x P:x P:y S S P:y S S S P:y S S S S S S S S P:x S P:x S S S P:y P:x P:y P:x S P:x S S P:z P:y S S P:z S P:y -6.626 -6.626 4.695 -6.626 -6.626 2.536 4.695 -6.626 2.536 -6.626 2.536 -6.626 2.536 4.695 -6.626 -6.626 4.695 2.536 2.536 2.536 4.695 2.536 2.536 -6.626 -6.626 -6.626 4.695 -6.626 4.695 4.695 4.695 2.536 -6.626 4.695 -6.626 -6.626 -6.626 4.695 -6.626 2.536 2.536 -6.626 -6.626 2.536 2.536 2.536 4.695 2.536 4.695 2.536 2.536 -6.626 -5.426 4.695 4.695 4.695 2.536 4.695 2.536 2.536 4.695 4.695 -6.626 2.536 4.695 -6.626 -5.426 1.00 1.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 1.00 0.00 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 1.00 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.67 82 83 108 76 62 82 108 86 83 77 76 85 62 106 79 63 109 79 75 90 98 65 86 90 75 65 101 69 109 106 101 85 57 107 68 52 43 103 44 77 43 48 55 44 72 69 99 52 110 68 57 72 110 103 99 102 48 105 55 63 96 104 46 59 95 59 108 H H C H H H C H H H H H H C H H C H H H C H H H H H C H C C C H H C H H H C H H H H H H H H C H C H H H C C C C H C H H C C H H C H C -0.013 0.00 276 A 10.69 9.09 8.78 7.89 6.87 -6.76 -5.87 -5.72 5.54 5.41 5.29 5.03 4.82 4.53 4.47 -4.43 -4.27 4.23 3.94 3.94 3.87 3.71 3.63 3.38 -3.36 -3.32 -3.16 3.12 3.12 2.82 2.75 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H C C C C C C C C H C C 0.098 0.00 277 A 20.53 14.36 13.44 11.17 -11.06 11.05 -9.13 8.36 7.51 7.48 -4.33 4.19 -3.71 3.50 3.47 -3.40 -3.35 2.91 -2.79 2.72 2.61 2.00 1.97 1.70 1.59 -1.49 -1.39 1.36 -1.31 1.12 1.06 1.02 1 1 2 1 2 2 2 2 2 1 2 1 2 2 1 2 2 1 2 1 2 1 1 1 2 2 2 1 2 1 1 1 S S S S P:x S P:y S S S P:x S P:y S S P:y P:x P:x P:x P:x S P:x S P:y S S P:z P:y P:y S P:y S -6.626 -6.626 2.536 -6.626 4.695 2.536 4.695 2.536 2.536 -6.626 4.695 -6.626 4.695 2.536 -6.626 4.695 4.695 -5.426 4.695 -5.426 2.536 -5.426 -6.626 -5.426 2.536 2.536 4.695 -5.426 4.695 -6.626 -5.426 -6.626 1.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.67 0.00 0.67 0.00 0.67 1.00 0.67 0.00 0.00 0.00 0.67 0.00 1.00 0.67 1.00 43 44 43 50 98 50 98 49 44 49 96 45 95 45 53 97 97 95 95 96 53 98 84 96 84 51 96 95 96 76 98 86 H H H H C H C H H H C H C H H C C C C C H C H C H H C C C H C H 0.177 0.00 278 A 18.50 13.32 10.51 -8.92 7.80 -4.83 3.62 3.43 -3.28 3.23 -2.82 2.67 2.65 2.26 2.25 1.99 1.99 -1.94 1.89 1.84 1.83 1.80 1.80 1.77 -1.75 1.75 1.74 1.57 -1.46 1.42 1.35 1.32 1.28 -1.27 1.19 -1.12 1.11 1.10 1.09 -1.08 1.06 1.00 1 2 1 2 2 2 1 2 2 1 2 1 2 2 1 1 1 2 1 1 2 1 2 1 2 2 1 1 2 2 2 1 2 2 1 2 2 2 1 2 2 1 S S S P:z S P:z S S P:z S P:z S S S S S S P:z P:x S S S S S P:z S S S P:z S S S S P:z P:z S S S S S S P:y -6.626 2.536 -6.626 4.695 2.536 4.695 -6.626 2.536 4.695 -6.626 4.695 -6.626 2.536 2.536 -6.626 -6.626 -6.626 4.695 -5.426 -6.626 2.536 -6.626 2.536 -6.626 4.695 2.536 -6.626 -6.626 4.695 2.536 2.536 -6.626 2.536 4.695 -5.426 2.536 2.536 2.536 -6.626 11.654 2.536 -5.426 1.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 1.00 1.00 0.00 0.67 1.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.67 0.00 0.00 0.00 1.00 0.00 0.00 0.67 84 84 61 108 61 101 85 85 110 78 107 90 78 86 79 86 88 100 107 44 88 80 80 57 102 57 59 65 109 55 44 55 90 106 107 87 59 66 66 108 79 110 H H H C H C H H C H C H H H H H H C C H H H H H C H H H C H H H H C C H H H H C H C 0.194 0.00 279 A 16.29 14.61 12.00 10.35 -9.34 -8.88 4.40 3.46 -3.45 3.29 3.25 3.24 -3.17 -3.13 3.07 2.82 2.82 -2.76 2.74 2.70 2.67 2.66 2.60 2.45 2.43 2.34 -2.31 2.09 2.05 -1.69 -1.39 1.30 -1.27 1.21 1.19 1.18 1.12 1.08 1.04 1.03 1.00 1 1 2 2 2 2 1 2 2 2 2 1 2 2 2 1 1 2 2 2 2 1 2 2 1 1 2 1 1 2 2 1 2 1 1 1 1 1 2 1 1 S S S S P:z P:z S S P:z S S S P:z P:z S S S P:z S S S S S S S S P:z S S P:z P:z P:z S P:z S S P:z S S S P:y -6.626 -6.626 2.536 2.536 4.695 4.695 -6.626 2.536 4.695 2.536 2.536 -6.626 4.695 4.695 2.536 -6.626 -6.626 4.695 2.536 2.536 2.536 -6.626 2.536 2.536 -6.626 -6.626 4.695 -6.626 -6.626 4.695 4.695 -5.426 2.536 -5.426 -6.626 -6.626 -5.426 -6.626 2.536 -6.626 -5.426 1.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 0.67 0.00 0.67 1.00 1.00 0.67 1.00 0.00 1.00 0.67 61 84 61 84 101 108 78 55 100 78 80 55 102 110 58 80 58 107 88 85 66 88 57 86 66 85 106 86 57 99 109 108 56 101 65 59 102 68 68 82 102 H H H H C C H H C H H H C C H H H C H H H H H H H H C H H C C C H C H H C H H H C 0.227 0.00 280 A 25.20 18.43 -13.44 9.90 6.62 -6.00 5.02 4.82 -4.59 -4.37 4.29 3.72 3.61 3.59 3.42 3.22 -2.23 2.22 -1.99 1.88 -1.88 1.87 1.87 1.82 1.76 -1.73 1.72 1.70 1.60 1.46 1.45 1.35 1.31 1.17 1.17 -1.03 1.01 1 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 1 2 1 2 1 2 1 2 2 1 1 2 1 1 1 1 2 1 2 1 S S P:z S S P:z S S P:z P:z S S S S S S P:z S P:z P:x S S S S S P:z S S S P:z P:y P:z S S P:z S P:z -6.626 2.536 4.695 -6.626 2.536 4.695 2.536 -6.626 4.695 4.695 2.536 -6.626 2.536 2.536 -6.626 -6.626 4.695 -6.626 4.695 -5.426 2.536 -6.626 2.536 -6.626 2.536 4.695 -6.626 -6.626 2.536 -5.426 -5.426 -5.426 -6.626 2.536 -5.426 11.654 10.872 1.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 0.67 0.00 1.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 0.67 0.67 0.67 1.00 0.00 0.67 0.00 0.00 78 78 106 61 61 101 69 69 105 104 68 68 73 70 73 70 103 75 100 104 67 72 66 66 58 102 58 57 57 106 105 104 63 55 105 106 78 H H C H H C H H C C H H H H H H C H C C H H H H H C H H H C C C H H C C H 0.269 0.00 281 A 4.96 4.49 4.29 3.66 3.60 -3.46 3.28 3.26 3.04 2.91 2.77 -2.75 -2.64 2.51 2.48 -2.43 2.36 2.36 2.28 2.22 2.20 2.09 2.05 2.03 1.99 1.97 1.94 1.85 -1.79 1.78 1.77 1.63 1.49 1.46 -1.41 1.40 1.39 -1.39 1.38 1.33 -1.26 -1.25 1.23 1.18 1.17 1.13 1.11 1.07 1.06 1.04 1.03 -1.03 1.01 1 2 1 2 1 2 1 1 1 2 1 2 2 2 1 2 1 1 1 2 3 1 2 1 2 1 2 1 2 2 2 2 2 1 2 1 1 2 2 1 2 1 1 1 1 1 1 2 2 2 2 2 1 S S S S S P:z S S S S P:y P:z S S P:y S S S S S S S S S S S S S S S S S P:y S S P:z S S S P:z S S S S S P:z S S S S S P:z S -6.626 2.536 -6.626 2.536 -6.626 4.695 -6.626 -6.626 -6.626 2.536 -5.426 4.695 2.536 2.536 -7.230 11.654 -6.626 -6.626 -6.626 2.536 1.301 -6.626 2.536 -6.626 2.536 -13.915 2.536 -6.626 11.654 2.536 2.536 2.536 4.695 -13.915 2.536 -7.230 -6.626 2.536 2.536 -5.426 2.536 -6.626 -6.626 -6.626 -6.626 -5.426 -6.626 -5.836 2.536 2.536 2.536 4.695 -18.745 1.00 0.00 1.00 0.00 1.00 0.00 1.00 1.00 1.00 0.00 0.67 0.00 0.00 0.00 1.00 0.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 2.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 2.00 0.00 1.00 1.00 0.00 0.00 0.67 0.00 1.00 1.00 1.00 1.00 0.67 1.00 2.00 0.00 0.00 0.00 0.00 2.00 46 52 78 50 50 106 52 82 49 46 96 108 51 88 91 98 84 88 76 78 3 70 70 44 44 96 49 73 96 48 73 82 96 98 54 91 80 89 80 109 47 51 83 77 45 103 48 3 83 76 84 105 91 H H H H H C H H H H C C H H N C H H H H W H H H H C H H C H H H C C H N H H H C H H H H H C H W H H H C N 0.372 0.00 282 A 4.71 4.63 4.16 3.16 3.11 2.91 -2.56 2.47 2.40 2.37 2.36 2.27 2.22 -2.09 2.06 2.05 -2.02 -1.99 1.90 -1.88 1.87 1.81 1.78 1.76 1.71 1.65 1.65 1.64 1.62 1.60 1.57 1.51 -1.48 1.43 1.40 -1.33 1.33 1.31 -1.25 1.23 1.21 1.12 1.09 1.09 1.07 1.06 1.04 1.04 1.03 -1.03 -1.03 1 1 1 1 1 1 2 2 1 2 1 1 2 2 2 2 2 2 2 2 1 2 2 3 1 1 1 3 3 2 1 2 2 1 1 2 1 1 2 2 1 2 1 1 2 1 1 2 1 2 2 P:z S S S S S S S S S S S S S S S S P:z S S P:y S S S S S P:z S S P:z P:z S S S S S S S S S P:y S P:z S S P:z S S P:y S S -5.426 -6.626 -6.626 -6.626 -6.626 -6.626 2.536 2.536 -6.626 2.536 -6.626 -6.626 2.536 2.536 2.536 2.536 2.536 4.695 2.536 2.536 -5.426 2.536 2.536 1.301 -13.915 -6.626 -5.426 1.301 1.301 4.695 -7.230 2.536 11.654 -6.626 -6.626 11.654 -6.626 -6.626 2.536 2.536 -7.230 2.536 -7.230 -6.626 2.536 -5.426 -13.915 2.536 -7.230 11.654 2.536 0.67 1.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.67 0.00 0.00 0.00 2.00 1.00 0.67 0.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 0.67 2.00 0.00 1.00 0.00 0.00 99 62 63 58 46 66 60 62 49 63 50 83 58 51 52 66 64 101 57 56 96 50 55 7 99 57 101 4 5 99 92 49 101 55 85 99 77 52 47 48 91 46 91 80 85 95 96 59 92 98 81 C H H H H H H H H H H H H H H H H C H H C H H W C H C W W C N H C H H C H H H H N H N H H C C H N C H 0.417 0.00 283 A 5.58 5.45 4.08 4.02 3.86 3.69 3.69 3.65 3.64 3.29 3.27 -3.19 3.14 -2.90 2.87 2.83 2.81 2.80 2.51 2.50 2.46 2.45 2.40 -2.21 2.10 2.08 -2.07 1.82 1.78 -1.71 1.69 1.65 1.57 1.56 -1.55 1.50 -1.47 -1.40 1.35 -1.33 -1.33 -1.32 1.27 1.27 -1.23 -1.01 1.01 1.01 1.00 1 1 2 2 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 2 2 1 1 2 1 2 2 3 2 2 1 1 3 2 2 1 2 1 2 2 2 2 2 1 3 2 P:z P:z S S S S S S S S S S S S S S P:z P:z S S S P:z P:z S S S S S S S S S S P:z S S S S P:z S S S S S S S S S S -5.426 -5.426 2.536 2.536 2.536 -6.626 2.536 -6.626 -6.626 -6.626 -6.626 2.536 -6.626 2.536 -6.626 -6.626 -7.230 -7.230 -13.915 -6.626 -13.915 4.695 4.695 11.654 -6.626 -6.626 11.654 -6.626 2.536 2.536 1.301 2.536 2.536 -5.426 -6.626 1.301 11.654 11.654 -5.426 2.536 -6.626 2.536 2.536 2.536 2.536 2.536 -13.915 1.301 2.536 0.67 0.67 0.00 0.00 0.00 1.00 0.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 1.00 1.00 1.00 1.00 2.00 1.00 2.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.67 1.00 0.00 0.00 0.00 0.67 0.00 1.00 0.00 0.00 0.00 0.00 0.00 2.00 0.00 0.00 103 109 86 85 68 76 69 83 77 86 85 67 68 87 82 69 93 94 109 73 103 103 109 109 88 70 103 80 76 74 8 83 77 106 67 4 108 106 108 81 87 71 73 82 89 78 108 5 88 C C H H H H H H H H H H H H H H N N C H C C C C H H C H H H W H H C H W C C C H H H H H H H C W H 0.453 0.00 284 A 6.47 6.22 3.32 3.08 2.52 2.40 2.30 2.25 2.25 2.15 2.09 2.05 2.01 1.93 1.83 1.83 1.83 1.71 1.58 1.49 1.42 1.37 1.33 1.22 -1.21 1.18 1.15 1.14 1.14 -1.04 1.00 1 1 2 2 2 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 3 1 2 2 2 2 1 1 2 2 1 D:z2 D:z2 S S P:z P:z D:z2 D:z2 D:z2 D:z2 S D:z2 D:z2 S D:z2 D:z2 P:z P:z S P:z S S S S S S D:yz P:z S S S -4.627 -4.627 -5.836 -5.836 -0.653 -0.653 -4.627 -4.627 -4.627 -4.627 2.536 -4.627 -4.627 2.536 -4.627 -4.627 -9.204 -9.204 -6.626 -5.426 1.301 -6.626 2.536 2.536 2.536 2.536 -4.627 -7.230 2.536 2.536 -6.626 0.80 0.80 2.00 2.00 0.00 0.00 0.80 0.80 0.80 0.80 0.00 0.80 0.80 0.00 0.80 0.80 1.33 1.33 1.00 0.67 0.00 1.00 0.00 0.00 0.00 0.00 0.80 1.00 0.00 0.00 1.00 10 9 10 9 10 9 1 8 4 5 85 2 3 86 6 7 38 37 85 109 10 86 69 68 87 57 6 94 55 67 69 W W W W W W W W W W H W W H W W O O H C W H H H H H W N H H H 0.486 0.00 285 A 5.75 5.61 5.59 4.42 4.36 3.76 3.32 3.31 3.26 -3.24 3.05 3.05 -2.84 2.80 2.72 2.72 2.53 2.50 2.39 2.35 2.31 2.24 2.09 1.96 1.89 -1.81 1.69 1.69 -1.59 -1.58 1.52 1.47 -1.40 -1.39 1.36 1.34 1.24 1.16 1.12 -1.08 2 1 2 1 1 1 2 1 2 2 1 2 2 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 2 2 1 1 2 1 1 2 S P:z S S S P:z S P:z S S S S S P:z S S P:z S S S S P:z S S S S P:z P:z S S S S S S S S P:z S P:z S 2.536 -5.426 2.536 -6.626 -6.626 -5.426 2.536 -7.230 2.536 2.536 -13.915 2.536 11.654 4.695 -6.626 2.536 -5.426 -6.626 -6.626 -6.626 -6.626 -7.230 -6.626 -13.915 -6.626 11.654 -7.230 4.695 -6.626 2.536 -6.626 -13.915 11.654 2.536 -6.626 -6.626 4.695 -6.626 -5.426 11.654 0.00 0.67 0.00 1.00 1.00 0.67 0.00 1.00 0.00 0.00 2.00 0.00 0.00 0.00 1.00 0.00 0.67 1.00 1.00 1.00 1.00 1.00 1.00 2.00 1.00 0.00 1.00 0.00 1.00 0.00 1.00 2.00 0.00 0.00 1.00 1.00 0.00 1.00 0.67 0.00 55 99 57 55 57 103 68 92 69 56 99 85 99 99 69 86 109 68 62 85 63 93 86 103 76 103 94 103 56 67 58 109 109 87 77 66 109 70 101 101 H C H H H C H N H H C H C C H H C H H H H N H C H C N C H H H C C H H H C H C C 0.580 0.00 286 A 16.36 15.33 9.76 8.81 7.47 5.43 -4.67 -4.49 4.48 4.26 3.87 -3.00 -2.88 2.81 -2.64 2.45 -2.24 -2.22 2.14 2.09 2.09 1.96 1.96 -1.64 1.63 1.39 1.37 1.37 1.34 1.26 -1.22 1.16 1.15 1.14 -1.12 -1.09 1 2 1 2 2 2 2 2 1 1 1 1 2 1 2 1 1 2 1 3 2 1 2 2 1 2 2 1 2 1 2 1 1 1 2 2 S S S S S S S S P:x S P:x S S S S S S P:y S S S P:y S P:x P:y P:y S S P:x S S S S S S S -6.626 2.536 -6.626 2.536 2.536 2.536 11.654 2.536 -7.230 -13.915 -5.426 -6.626 2.536 -6.626 11.654 -6.626 -6.626 4.695 -13.915 1.301 -5.836 -5.426 2.536 4.695 -7.230 4.695 -5.836 -6.626 4.695 -6.626 2.536 -6.626 -6.626 -6.626 2.536 2.536 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 2.00 0.67 1.00 0.00 1.00 0.00 1.00 1.00 0.00 2.00 0.00 2.00 0.67 0.00 0.00 1.00 0.00 2.00 1.00 0.00 1.00 0.00 1.00 1.00 1.00 0.00 0.00 48 48 52 52 49 50 95 47 91 95 95 47 51 49 96 53 51 95 96 8 8 96 90 96 91 96 3 43 95 90 45 68 50 44 44 53 H H H H H H C H N C C H H H C H H C C W W C H C N C W H C H H H H H H H 0.689 0.00 287 A 9.03 8.69 8.62 8.54 5.08 4.81 4.72 4.55 4.52 4.42 4.17 3.74 -3.30 -3.16 2.95 2.37 2.34 2.01 -1.93 -1.84 1.80 1.74 1.69 1.68 1.67 1.66 -1.66 -1.64 1.63 -1.46 -1.41 1.39 -1.37 1.35 1.34 1.26 -1.20 1.08 1.03 -1.03 2 1 1 2 3 2 2 1 2 1 2 2 2 2 1 2 2 1 2 2 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 2 1 1 2 S S S S S S S S S S S S S S S S S S S S S S P:y P:y S P:z S S P:y S P:x P:z S P:y S D:z2 P:x S S S 2.536 -6.626 -6.626 2.536 1.301 2.536 -5.836 -6.626 2.536 -6.626 2.536 2.536 2.536 2.536 -6.626 2.536 2.536 -6.626 11.654 11.654 -13.915 -13.915 -5.426 -5.426 -6.626 -7.230 -6.626 -6.626 -7.230 11.654 4.695 -7.230 11.654 -7.230 -6.626 -4.627 4.695 -13.915 -13.915 2.536 0.00 1.00 1.00 0.00 0.00 0.00 2.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 2.00 2.00 0.67 0.67 1.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 1.00 1.00 0.80 0.00 2.00 2.00 0.00 65 65 75 75 2 69 2 57 57 69 68 55 74 64 72 66 73 59 102 105 102 105 105 102 68 92 64 74 93 103 102 93 99 92 55 10 105 103 99 56 H H H H W H W H H H H H H H H H H H C C C C C C H N H H N C C N C N H W C C C H 0.720 0.00 288 A 13.91 13.05 9.50 6.77 6.54 5.60 -5.12 4.97 4.21 -3.44 3.29 3.07 2.93 -2.91 -2.75 2.57 2.44 2.30 2.29 2.20 -2.13 2.11 2.06 -1.99 -1.90 1.82 1.80 1.51 -1.49 1.38 -1.38 1.37 1.31 1.30 1.19 1.07 1.06 2 1 2 1 1 2 2 2 1 2 2 2 3 1 2 1 1 1 2 2 2 1 2 1 2 1 1 1 2 1 2 2 1 1 3 2 2 S S S S S S S S S S S S S S S S S P:x S S P:y P:z S S S P:x S S S S P:y P:x S S S S S 2.536 -6.626 2.536 -6.626 -6.626 2.536 2.536 2.536 -6.626 2.536 2.536 -5.836 1.301 -6.626 11.654 -13.915 -6.626 -5.426 2.536 2.536 4.695 -7.230 2.536 -6.626 11.654 -7.230 -6.626 -6.626 11.654 -13.915 4.695 4.695 -13.915 -6.626 1.301 2.536 -5.836 0.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 2.00 0.00 1.00 0.00 2.00 1.00 0.67 0.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 1.00 1.00 0.00 2.00 0.00 0.00 2.00 1.00 0.00 0.00 2.00 79 79 59 59 86 86 81 85 55 60 80 7 7 81 107 107 90 107 55 57 107 94 58 60 109 94 85 62 100 109 100 107 100 83 5 84 5 H H H H H H H H H H H W W H C C H C H H C N H H C N H H C C C C C H W H W 0.773 0.00 289 A 10.28 10.22 3.33 3.17 3.10 3.02 2.91 2.80 2.54 2.40 2.09 2.07 1.80 1.75 1.41 1.39 1.35 1.33 1.22 1.22 1.22 1.19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:x2-y2 D:x2-y2 D:z2 D:z2 D:z2 D:z2 D:z2 D:z2 D:z2 D:z2 D:yz D:yz D:xz D:xz D:yz P:y D:xz D:xz P:x P:y P:x D:yz -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 -9.204 -9.204 -9.204 -4.627 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 1.33 1.33 1.33 0.80 10 9 5 4 6 8 1 3 2 7 6 7 2 3 5 25 4 1 31 26 32 8 W W W W W W W W W W W W W W W O W W O O O W 0.870 0.00 290 A 4.22 4.03 3.65 3.43 3.33 3.32 2.98 2.52 2.48 2.45 2.45 2.42 2.33 2.21 1.98 1.96 1.91 1.90 1.77 1.73 1.72 1.69 -1.59 1.46 1.44 1.43 1.41 1.37 -1.37 1.36 1.35 1.34 1.26 1.25 -1.25 1.15 1.15 1.13 1.12 1.10 1.10 1.06 1.04 1.03 1.02 1.01 1.00 2 2 1 2 2 2 2 3 2 1 1 2 2 2 1 2 1 2 1 2 1 1 2 1 1 1 1 1 2 1 1 2 3 2 2 1 2 1 3 1 2 1 3 2 3 1 1 S S S S S S S S S S S S S S S S S S D:z2 S S S S D:z2 S D:z2 P:y P:x S P:x P:y S S S S S S S S S S S S S S S D:z2 2.536 -5.836 -6.626 2.536 2.536 2.536 2.536 1.301 2.536 -6.626 -6.626 -5.836 -5.836 -5.836 -6.626 2.536 -6.626 2.536 -4.627 2.536 -6.626 -6.626 2.536 -4.627 -6.626 -4.627 -5.426 -7.230 2.536 -5.426 -7.230 2.536 1.301 2.536 2.536 -6.626 2.536 -6.626 1.301 -6.626 2.536 -6.626 1.301 2.536 1.301 -6.626 -4.627 0.00 2.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 2.00 2.00 2.00 1.00 0.00 1.00 0.00 0.80 0.00 1.00 1.00 0.00 0.80 1.00 0.80 0.67 1.00 0.00 0.67 1.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 0.80 65 6 45 48 72 75 45 6 90 90 52 4 5 3 72 59 65 70 9 88 70 48 64 10 58 6 110 93 71 104 94 58 4 66 74 88 53 51 2 75 49 49 5 44 3 66 4 H W H H H H H W H H H W W W H H H H W H H H H W H W C N H C N H W H H H H H W H H H W H W H W 0.941 0.00 291 A 10.89 10.86 4.43 -4.17 4.14 3.59 3.58 3.39 2.98 2.95 2.71 2.71 -2.67 2.32 2.25 -2.18 1.85 -1.83 1.81 1.67 1.67 1.64 1.58 1.50 1.45 1.33 1.30 1.26 1.21 1.15 1.13 -1.13 1.12 1.11 -1.11 1.08 -1.02 1 2 3 2 2 2 1 1 1 2 1 1 2 1 1 1 2 2 2 1 2 1 2 1 2 2 2 1 1 2 2 2 2 1 2 1 2 S S S S S S S S S S S S S P:x P:x S S P:y S S S S S S S S S P:x P:y S S S S P:y S S S -6.626 2.536 1.301 2.536 -5.836 2.536 -6.626 -6.626 -6.626 2.536 -6.626 -13.915 11.654 -5.426 -7.230 -6.626 2.536 4.695 2.536 -6.626 2.536 -6.626 2.536 -6.626 2.536 2.536 2.536 -5.426 -5.426 2.536 -5.836 2.536 2.536 -7.230 2.536 -13.915 11.654 1.00 0.00 0.00 0.00 2.00 0.00 1.00 1.00 1.00 0.00 1.00 2.00 0.00 0.67 1.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.67 0.67 0.00 2.00 0.00 0.00 1.00 0.00 2.00 0.00 72 72 6 71 6 70 90 59 68 90 65 104 104 104 93 71 68 104 59 43 45 70 69 75 55 88 86 100 110 57 7 89 53 94 54 110 110 H H W H W H H H H H H C C C N H H C H H H H H H H H H C C H W H H N H C C 1.061 0.00 292 A 7.90 7.35 6.94 5.94 -2.74 2.72 2.62 2.49 2.35 2.27 2.19 2.17 2.16 2.15 2.09 2.05 1.87 1.76 1.75 1.75 1.75 1.71 -1.70 -1.62 1.61 1.56 1.51 1.48 1.44 1.44 1.34 1.29 -1.21 1.14 1.13 1.03 1.03 1 1 2 1 2 1 2 2 2 1 2 1 1 1 2 1 1 1 1 1 2 2 2 1 1 1 2 1 1 1 1 3 2 1 1 1 1 D:z2 D:z2 S S S D:z2 P:z S P:z P:z S P:z S D:z2 S D:z2 S D:z2 P:y S S S S S D:z2 D:z2 S P:y S S D:z2 S P:x D:z2 S P:z P:z -4.627 -4.627 2.536 -6.626 2.536 -4.627 -0.653 2.536 -0.653 -9.204 -5.836 -9.204 -6.626 -4.627 -5.836 -4.627 -13.915 -4.627 -7.230 -6.626 -5.836 2.536 11.654 -6.626 -4.627 -4.627 2.536 -5.426 -6.626 -6.626 -4.627 1.301 4.695 -4.627 -6.626 -9.204 -9.204 0.80 0.80 0.00 1.00 0.00 0.80 0.00 0.00 0.00 1.33 2.00 1.33 1.00 0.80 2.00 0.80 2.00 0.80 1.00 1.00 2.00 0.00 0.00 1.00 0.80 0.80 0.00 0.67 1.00 1.00 0.80 0.00 0.00 0.80 1.00 1.33 1.33 9 10 90 90 89 1 9 88 10 37 1 38 52 4 9 8 110 2 94 88 10 52 110 89 7 5 72 110 72 48 6 3 110 3 85 32 31 W W H H H W W H W O W O H W W W C W N H W H C H W W H C H H W W C W H O O 1.138 0.00 293 A 4.31 4.25 3.29 3.17 3.06 3.02 2.91 2.84 2.61 2.60 2.45 2.39 2.39 -2.37 2.29 1.87 1.78 1.75 1.73 -1.68 1.66 1.60 1.59 1.56 -1.53 1.51 1.51 1.50 1.46 1.45 1.41 1.40 1.39 1.37 -1.26 1.20 1.19 -1.17 1.07 1.06 1.06 1.03 1.03 -1.02 3 2 2 1 1 2 2 1 2 1 3 1 2 2 2 1 1 2 2 2 2 3 1 2 2 1 3 1 1 2 1 1 1 1 1 2 2 2 1 1 1 2 1 2 S S S P:x S S S S S P:x S S S S S S S S S S S S S S P:y P:x S S P:y S S P:z P:y P:y S S S S P:x D:z2 P:z P:x D:z2 P:y 1.301 -5.836 2.536 -7.230 -6.626 2.536 -5.836 -6.626 2.536 -5.426 1.301 -6.626 -5.836 2.536 -5.836 -6.626 -6.626 2.536 2.536 2.536 2.536 1.301 -6.626 2.536 7.792 -5.426 1.301 -13.915 -5.426 -5.836 -6.626 -5.426 -7.230 -5.426 -6.626 2.536 2.536 11.654 -5.426 -4.627 -7.230 4.695 -4.627 4.695 0.00 2.00 0.00 1.00 1.00 0.00 2.00 1.00 0.00 0.67 0.00 1.00 2.00 0.00 2.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.67 0.00 2.00 0.67 2.00 1.00 0.67 1.00 0.67 1.00 0.00 0.00 0.00 0.67 0.80 1.00 0.00 0.80 0.00 1 1 53 94 79 79 3 75 45 107 9 53 9 54 8 80 45 75 90 89 80 5 88 88 91 108 3 107 98 5 59 109 93 105 54 51 58 107 100 9 91 96 10 107 W W H N H H W H H C W H W H W H H H H H H W H H N C W C C W H C N C H H H C C W N C W C 1.175 0.00 294 A 15.59 14.60 2.22 2.00 1.95 1.89 1.69 1.68 1.61 1.56 1.48 1.46 1.46 1.42 1.36 1.30 1.25 1.23 1.16 1.13 1.06 1.03 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 D:x2-y2 D:x2-y2 D:z2 D:z2 D:z2 D:z2 D:z2 D:z2 D:z2 D:z2 P:z D:x2-y2 P:z P:z P:z D:x2-y2 D:x2-y2 D:x2-y2 D:x2-y2 D:x2-y2 P:x P:x P:x -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -9.204 -9.204 -9.204 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -0.653 -9.204 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 1.33 1.33 0.80 0.80 0.80 0.80 0.80 1.33 0.00 1.33 9 10 6 4 2 8 7 1 3 5 26 3 32 31 25 8 5 1 4 7 35 3 28 W W W W W W W W W W O W O O O W W W W W O W O 1.191 0.00 295 A 5.61 4.93 4.64 4.38 4.29 4.24 3.96 2.57 2.54 2.41 2.03 1.95 -1.90 1.90 1.80 -1.73 1.68 1.66 1.66 1.66 -1.66 1.64 -1.59 1.45 1.44 1.43 1.33 1.32 1.26 1.24 1.23 1.17 1.16 1.14 1.13 1.13 1.08 1.05 1.04 1.01 -1.01 2 1 1 1 2 2 2 2 3 3 1 1 2 1 2 2 1 2 1 2 2 1 2 1 3 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 S S S S S S S S S S S S S S S P:z P:x S D:x2-y2 S P:y S S P:x S P:x P:x S D:x2-y2 S P:x S S P:z S P:x S P:y P:y S P:y 2.536 -6.626 -6.626 -6.626 2.536 2.536 -5.836 -5.836 1.301 1.301 -13.915 -6.626 11.654 -6.626 2.536 4.695 -7.230 2.536 -4.627 -5.836 4.695 -6.626 2.536 -5.426 1.301 -7.230 -5.426 -6.626 -4.627 -6.626 -5.426 -6.626 -6.626 -5.426 -13.915 -5.426 2.536 -5.426 -7.230 -6.626 7.792 0.00 1.00 1.00 1.00 0.00 0.00 2.00 2.00 0.00 0.00 2.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 0.80 2.00 0.00 1.00 0.00 0.67 0.00 1.00 0.67 1.00 0.80 1.00 0.67 1.00 1.00 0.67 2.00 0.67 0.00 0.67 1.00 1.00 0.00 53 53 72 45 72 45 4 1 4 1 97 50 97 49 80 97 92 79 2 7 104 80 54 100 7 93 101 88 10 79 106 86 59 99 104 104 70 101 91 58 92 H H H H H H W W W W C H C H H C N H W W C H H C W N C H W H C H H C C C H C N H N 1.257 0.00 296 A 7.71 6.77 3.52 3.25 3.15 3.05 2.77 2.46 2.42 2.33 2.31 2.17 2.14 -1.97 1.87 1.83 1.76 1.73 1.69 1.63 -1.58 1.58 1.44 -1.43 1.33 1.26 1.24 1.23 1.22 -1.17 -1.15 -1.14 1.11 1.07 1.05 1.03 -1.02 3 2 2 2 3 1 2 1 1 1 1 1 2 2 3 1 1 2 2 1 2 2 1 2 1 1 1 1 1 2 2 2 1 3 2 1 2 S S S S S S S D:z2 S S D:z2 P:y S P:y S S P:x S S P:y P:y S S S P:y P:y P:x P:z P:x P:y P:x P:x P:x S S S P:z 1.301 -5.836 -5.836 2.536 1.301 -6.626 2.536 -4.627 -6.626 -6.626 -4.627 -5.426 2.536 7.792 1.301 -6.626 -5.426 2.536 2.536 -7.230 4.695 -5.836 -6.626 2.536 -5.426 -7.230 -5.426 -5.426 -5.426 7.792 4.695 4.695 -5.426 1.301 2.536 -6.626 4.695 0.00 2.00 2.00 0.00 0.00 1.00 0.00 0.80 1.00 1.00 0.80 0.67 0.00 0.00 0.00 1.00 0.67 0.00 0.00 1.00 0.00 2.00 1.00 0.00 0.67 1.00 0.67 0.67 0.67 0.00 0.00 0.00 0.67 0.00 0.00 1.00 0.00 10 10 4 52 4 90 47 9 47 53 10 98 90 91 8 52 98 53 67 91 98 8 46 48 101 92 95 99 101 92 110 95 106 3 56 67 96 W W W H W H H W H H W C H N W H C H H N C W H H C N C C C N C C C W H H C 1.337 0.00 297 A 7.55 6.70 4.68 4.39 4.20 4.04 3.63 3.27 3.25 3.16 2.95 2.92 2.87 -2.69 2.69 2.49 2.45 2.37 2.35 2.28 -2.18 2.14 2.04 1.98 1.91 1.90 1.88 -1.83 1.71 -1.48 1.33 1.32 1.31 -1.29 1.28 1.27 -1.23 -1.18 -1.11 1.11 1.06 1 2 1 1 1 2 1 2 2 1 2 2 1 2 1 3 1 1 1 2 2 2 1 1 1 1 1 2 1 2 1 1 2 2 1 3 2 2 2 2 2 S S S S S S S S S S S S P:y P:x P:y S S S S S S S S P:x P:y P:y P:y S P:x P:x P:x P:z S S P:y S P:y P:x S S P:y -6.626 2.536 -6.626 -6.626 -6.626 2.536 -6.626 2.536 -5.836 -6.626 2.536 2.536 -7.230 4.695 -7.230 1.301 -13.915 -6.626 -6.626 -5.836 11.654 2.536 -13.915 -7.230 -5.426 -5.426 -5.426 11.654 -5.426 7.792 -5.426 -5.426 2.536 2.536 -5.426 1.301 4.695 4.695 2.536 -5.836 4.695 1.00 0.00 1.00 1.00 1.00 0.00 1.00 0.00 2.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 2.00 1.00 1.00 2.00 0.00 0.00 2.00 1.00 0.67 0.67 0.67 0.00 0.67 0.00 0.67 0.67 0.00 0.00 0.67 0.00 0.00 0.00 0.00 2.00 0.00 65 65 58 57 75 75 66 66 5 73 73 58 93 102 92 5 102 70 69 8 102 72 105 94 106 102 105 105 108 94 107 109 70 55 108 8 108 105 89 1 106 H H H H H H H H W H H H N C N W C H H W C H C N C C C C C N C C H H C W C C H W C 1.422 0.00 298 A 12.86 8.21 6.40 5.24 5.16 -5.10 -4.71 -4.69 3.67 -3.59 3.36 3.17 -2.65 2.41 2.33 2.26 1.91 1.88 1.86 1.81 1.80 1.79 1.77 1.76 1.74 -1.69 -1.68 1.68 1.67 -1.62 1.56 1.55 1.42 1.35 1.28 1.26 1.21 1.15 -1.13 1.08 1.07 -1.06 1.05 -1.03 1 1 1 1 2 2 2 2 2 2 3 1 2 2 1 2 2 2 1 1 1 1 1 1 2 2 1 1 1 2 2 2 2 1 1 2 1 1 2 1 1 2 1 2 S S P:x P:y S P:y P:z P:x S P:y S P:y S P:y S P:x S S P:z D:x2-y2 P:x P:x S S S P:x S S S P:x S S S S S S P:x S P:y S S P:z P:y P:z -6.626 -6.626 -5.426 -5.426 -5.836 7.792 4.695 4.695 2.536 4.695 1.301 -7.230 2.536 4.695 -6.626 4.695 2.536 2.536 -5.426 -4.627 -5.426 -5.426 -6.626 -6.626 2.536 4.695 -6.626 -6.626 -6.626 4.695 2.536 -5.836 2.536 -6.626 -6.626 2.536 -5.426 -6.626 7.792 -6.626 -6.626 4.695 -7.230 7.792 1.00 1.00 0.67 0.67 2.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.67 0.80 0.67 0.67 1.00 1.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 2.00 0.00 1.00 1.00 0.00 0.67 1.00 0.00 1.00 1.00 0.00 1.00 0.00 46 52 98 98 4 91 96 98 52 98 4 91 54 95 45 96 90 46 96 3 96 101 48 69 47 101 54 90 63 106 72 3 45 85 80 48 106 70 92 47 72 95 93 91 H H C C W N C C H C W N H C H C H H C W C C H H H C H H H C H W H H H H C H N H H C N N 1.482 0.00 299 A -5.13 5.06 4.71 4.57 4.28 4.16 3.75 3.30 3.18 2.80 2.80 2.68 -2.47 2.42 2.40 2.38 2.34 2.29 2.26 2.10 1.95 1.90 -1.90 1.75 1.71 1.67 1.59 1.55 1.54 1.50 1.47 1.46 -1.42 1.42 1.38 -1.35 1.30 1.28 1.27 -1.24 1.22 1.21 -1.21 1.19 1.16 1.13 1.13 1.11 1.10 -1.08 -1.06 1.05 1.05 1.03 -1.03 2 1 1 1 2 1 1 3 1 1 1 2 2 1 1 2 1 2 2 1 2 1 2 1 1 1 3 1 1 1 2 1 2 2 2 2 2 2 3 2 1 1 2 1 2 2 2 3 2 2 2 1 1 2 2 P:x P:x S S S S S S S S S S P:x S S S S S S S S P:x P:z P:y P:z S S S S S S D:x2-y2 P:y P:x S P:y S S S P:z P:y P:y P:x P:x S S P:x S S P:x S D:x2-y2 S S P:z 4.695 -5.426 -6.626 -6.626 -5.836 -6.626 -6.626 1.301 -6.626 -6.626 -6.626 2.536 7.792 -6.626 -6.626 -5.836 -6.626 -5.836 2.536 -6.626 2.536 -5.426 4.695 -7.230 -5.426 -6.626 1.301 -6.626 -6.626 -6.626 2.536 -4.627 7.792 4.695 2.536 4.695 2.536 2.536 1.301 4.695 -5.426 -5.426 4.695 -7.230 2.536 2.536 4.695 1.301 2.536 4.695 2.536 -4.627 -6.626 -5.836 4.695 0.00 0.67 1.00 1.00 2.00 1.00 1.00 0.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 2.00 1.00 2.00 0.00 1.00 0.00 0.67 0.00 1.00 0.67 1.00 0.00 1.00 1.00 1.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.67 0.67 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 1.00 2.00 0.00 108 108 55 82 1 66 50 1 57 75 85 75 94 44 77 4 49 7 66 80 82 106 98 94 109 45 4 46 58 63 85 5 94 110 80 99 45 63 7 102 108 110 99 94 59 62 109 9 87 106 81 8 59 2 96 C C H H W H H W H H H H N H H W H W H H H C C N C H W H H H H W N C H C H H W C C C C N H H C W H C H W H W C 1.542 0.00 300 A 7.21 5.94 -5.48 5.39 4.79 4.46 3.84 3.53 3.08 3.03 -2.98 2.93 2.68 2.68 2.66 2.57 2.57 2.42 -2.21 2.10 1.95 1.82 1.73 1.70 1.69 1.67 -1.65 1.63 -1.46 -1.44 1.41 1.35 -1.33 1.29 -1.26 1.21 1.21 -1.15 1.11 1.11 1.08 1.06 -1.05 1.05 -1.01 1 1 2 1 2 1 1 1 1 1 2 1 1 2 2 1 3 2 2 1 1 1 1 1 1 1 2 2 2 2 1 2 2 2 2 1 1 1 1 1 1 1 2 1 2 S S P:y S S S S P:y S S P:z S S S S S S S P:z D:x2-y2 D:z2 P:x D:z2 P:x P:z S P:x S P:x S P:y S P:x S P:y S S S S D:z2 D:x2-y2 P:z P:y S P:z -6.626 -6.626 4.695 -6.626 -5.836 -6.626 -6.626 -5.426 -6.626 -6.626 4.695 -6.626 -6.626 2.536 2.536 -6.626 1.301 2.536 4.695 -4.627 -4.627 -5.426 -4.627 -7.230 -5.426 -6.626 4.695 2.536 4.695 2.536 -5.426 2.536 7.792 -5.836 7.792 -6.626 -6.626 -6.626 -6.626 -4.627 -4.627 -5.426 4.695 -6.626 4.695 1.00 1.00 0.00 1.00 2.00 1.00 1.00 0.67 1.00 1.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.80 0.80 0.67 0.80 1.00 0.67 1.00 0.00 0.00 0.00 0.00 0.67 0.00 0.00 2.00 0.00 1.00 1.00 1.00 1.00 0.80 0.80 0.67 0.00 1.00 0.00 68 76 106 46 8 73 48 106 69 65 98 49 44 76 73 50 8 65 95 7 8 101 7 93 98 63 103 68 95 74 103 48 93 3 92 88 84 74 43 6 4 103 103 86 96 H H C H W H H C H H C H H H H H W H C W W C W N C H C H C H C H N W N H H H H W W C C H C 1.603 0.00 301 A 5.78 4.62 4.50 4.45 4.13 3.86 3.85 3.48 3.33 3.01 2.97 2.77 -2.71 -2.38 2.20 2.20 -2.17 2.15 -2.15 2.12 2.02 -2.01 -2.00 1.83 -1.81 1.79 -1.71 1.71 1.62 1.62 1.53 1.49 1.42 -1.41 1.37 1.36 1.35 -1.29 1.24 1.20 1.17 1.12 1.07 -1.05 1.05 1.04 -1.03 1.01 1.01 1.01 1 1 1 1 1 1 1 2 1 1 1 1 2 2 2 1 2 1 2 1 1 2 2 1 2 2 2 2 1 3 2 1 2 2 1 2 1 2 1 1 1 2 1 2 1 1 2 1 2 1 S S S S S S S S S S S S P:x P:y S P:y P:y S P:z D:x2-y2 S P:y P:y S P:x S P:x S P:x S S D:x2-y2 S P:x D:z2 S S S D:z2 S S S D:z2 P:z S S S P:x S D:z2 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -5.836 -6.626 -6.626 -6.626 -6.626 4.695 4.695 2.536 -5.426 4.695 -6.626 4.695 -4.627 -6.626 4.695 4.695 -6.626 4.695 -5.836 4.695 2.536 -5.426 1.301 2.536 -4.627 2.536 7.792 -4.627 2.536 -6.626 2.536 -4.627 -6.626 -6.626 -5.836 -4.627 4.695 -6.626 -6.626 2.536 -5.426 2.536 -4.627 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.67 0.00 1.00 0.00 0.80 1.00 0.00 0.00 1.00 0.00 2.00 0.00 0.00 0.67 0.00 0.00 0.80 0.00 0.00 0.80 0.00 1.00 0.00 0.80 1.00 1.00 2.00 0.80 0.00 1.00 1.00 0.00 0.67 0.00 0.80 77 62 88 69 86 79 68 7 85 50 55 63 106 101 79 101 109 76 110 8 82 103 107 57 99 4 103 88 106 7 82 4 69 94 7 55 44 86 1 73 45 8 3 96 52 75 63 109 57 2 H H H H H H H W H H H H C C H C C H C W H C C H C W C H C W H W H N W H H H W H H W W C H H H C H W 1.639 0.00 302 A 5.13 5.10 4.97 4.91 4.60 3.56 3.46 3.44 3.19 -3.03 2.73 -2.47 2.27 -2.23 2.13 2.08 1.97 1.93 -1.92 -1.76 1.61 1.59 1.51 1.47 1.47 1.40 1.40 1.38 1.36 1.34 1.34 1.28 -1.22 1.17 1.13 1.12 1.09 1.06 1.03 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 3 D:z2 S D:z2 S D:z2 D:z2 S S P:x P:y D:x2-y2 P:x P:y P:y S S S P:y P:y P:x S S P:y S D:x2-y2 P:x D:x2-y2 S P:z P:z S S P:x S P:z S S S S -4.627 -6.626 -4.627 -6.626 -4.627 -4.627 -6.626 -6.626 -5.426 4.695 -4.627 4.695 -5.426 4.695 -6.626 -5.836 -6.626 -7.230 7.792 4.695 -6.626 -6.626 -5.426 -6.626 -4.627 -5.426 -4.627 -6.626 -9.204 -9.204 -6.626 2.536 7.792 -6.626 -9.204 -6.626 2.536 -6.626 1.301 0.80 1.00 0.80 1.00 0.80 0.80 1.00 1.00 0.67 0.00 0.80 0.00 0.67 0.00 1.00 2.00 1.00 1.00 0.00 0.00 1.00 1.00 0.67 1.00 0.80 0.67 0.80 1.00 1.33 1.33 1.00 0.00 0.00 1.00 1.33 1.00 0.00 1.00 0.00 2 86 3 83 4 1 85 82 98 108 1 98 108 109 46 1 48 91 91 109 88 59 101 43 4 96 3 68 28 29 44 85 92 69 30 58 86 84 1 W H W H W W H H C C W C C C H W H N N C H H C H W C W H O O H H N H O H H H W 1.658 0.00 303 A 4.89 4.65 4.34 4.15 3.69 3.37 3.36 3.22 3.06 -3.05 2.96 2.91 2.86 2.85 2.66 2.54 2.47 2.14 2.01 -2.00 -1.90 -1.89 1.87 1.87 1.87 1.79 1.76 1.76 1.76 1.74 1.69 1.63 1.61 1.59 -1.55 1.51 1.50 1.47 -1.42 1.37 1.32 -1.29 -1.29 1.27 -1.25 1.18 -1.16 -1.16 -1.15 1.11 1.07 -1.05 1.04 -1.03 1.01 -1.00 1.00 3 1 1 1 2 1 1 1 1 2 1 2 3 1 1 1 1 2 2 2 2 2 1 1 3 2 1 2 1 1 1 2 1 1 2 1 1 1 2 2 2 2 2 1 2 2 2 2 2 1 3 2 2 2 1 2 1 S S S S S P:z S S S P:z S S S S S S S S S P:x P:z P:y S S S S P:z S S P:x S S P:z P:x P:z S S P:y P:x S S S P:x P:z S S P:z P:z P:z P:z S P:y P:z P:x S P:z P:z 1.301 -6.626 -6.626 -6.626 -5.836 -5.426 -6.626 -6.626 -6.626 4.695 -6.626 -5.836 1.301 -6.626 -6.626 -6.626 -6.626 2.536 -5.836 4.695 4.695 4.695 -6.626 -6.626 1.301 2.536 -5.426 2.536 -6.626 -5.426 -6.626 2.536 -5.426 -7.230 7.792 -6.626 -6.626 -5.426 4.695 2.536 -5.836 2.536 4.695 -5.426 2.536 2.536 4.695 7.792 4.695 -5.426 1.301 4.695 4.695 7.792 -6.626 7.792 -7.230 0.00 1.00 1.00 1.00 2.00 0.67 1.00 1.00 1.00 0.00 1.00 2.00 0.00 1.00 1.00 1.00 1.00 0.00 2.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.67 0.00 1.00 0.67 1.00 0.00 0.67 1.00 0.00 1.00 1.00 0.67 0.00 0.00 2.00 0.00 0.00 0.67 0.00 0.00 0.00 0.00 0.00 0.67 0.00 0.00 0.00 0.00 1.00 0.00 1.00 9 59 66 85 5 95 82 79 46 95 48 9 5 83 65 55 70 66 2 109 102 100 75 69 2 59 99 48 78 108 61 79 109 91 91 45 44 98 105 70 6 46 102 98 82 85 107 94 104 103 6 107 96 91 72 92 94 W H H H W C H H H C H W W H H H H H W C C C H H W H C H H C H H C N N H H C C H W H C C H H C N C C W C C N H N N 1.691 0.00 304 A 16.19 13.57 -12.37 7.82 5.42 4.89 4.08 3.23 3.11 -2.97 2.97 2.84 -2.37 2.15 1.92 1.85 1.85 -1.80 1.75 1.70 -1.69 1.68 1.68 1.59 1.54 -1.52 1.47 1.45 1.20 1.19 1.11 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 2 1 1 1 1 2 1 1 1 2 1 P:z P:x P:x P:y P:y S P:z P:y P:x P:z P:z S P:z S S S P:y P:y S P:x P:y D:z2 D:z2 D:z2 S S S S D:z2 S P:x -5.426 -7.230 7.792 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 4.695 -7.230 -6.626 7.792 -6.626 -6.626 -6.626 -7.230 4.695 -6.626 4.695 7.792 -4.627 -4.627 -4.627 -6.626 2.536 -6.626 -13.915 -4.627 -5.836 -5.426 0.67 1.00 0.00 0.67 0.67 1.00 0.67 0.67 0.67 0.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 0.80 0.80 0.80 1.00 0.00 1.00 2.00 0.80 2.00 0.67 95 91 91 98 96 48 96 95 95 95 91 43 91 68 76 53 91 95 69 98 91 6 5 7 44 43 51 95 8 8 97 C N N C C H C C C C N H N H H H N C H C N W W W H H H C W W C 1.708 0.00 305 A 5.82 5.51 4.26 4.24 4.02 3.87 3.68 3.21 3.09 3.07 3.05 2.93 2.78 2.69 -2.65 2.47 -2.47 2.37 -2.30 2.17 -2.12 2.04 1.95 1.75 -1.57 1.51 -1.47 1.47 1.44 1.32 1.29 1.27 1.27 1.27 1.21 -1.16 1.15 -1.12 1.12 -1.10 1.09 1.09 1.09 1.08 1.00 1 1 1 1 1 2 1 3 1 1 1 1 1 1 2 1 2 1 2 1 2 2 1 1 2 2 2 2 1 2 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 S S S S D:z2 S D:z2 S S S P:z D:z2 P:y P:z P:x S P:y D:z2 P:y P:z P:z S S S P:y S P:z S D:x2-y2 P:z P:x P:x S P:z S S P:y P:z P:z P:y P:x S P:y S S -6.626 -6.626 -6.626 -6.626 -4.627 -5.836 -4.627 1.301 -6.626 -6.626 -5.426 -4.627 -7.230 -5.426 4.695 -6.626 4.695 -4.627 7.792 -5.426 4.695 2.536 -6.626 -6.626 4.695 2.536 7.792 2.536 -4.627 4.695 -5.426 -5.426 -6.626 -7.230 -6.626 2.536 -5.426 4.695 -9.204 4.695 -5.426 2.536 -5.426 -6.626 -6.626 1.00 1.00 1.00 1.00 0.80 2.00 0.80 0.00 1.00 1.00 0.67 0.80 1.00 0.67 0.00 1.00 0.00 0.80 0.00 0.67 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.80 0.00 0.67 0.67 1.00 1.00 1.00 0.00 0.67 0.00 1.33 0.00 0.67 0.00 0.67 1.00 1.00 79 62 57 52 5 7 8 7 59 63 96 6 91 95 99 55 107 7 91 109 96 59 45 68 101 79 94 55 7 108 96 97 76 94 90 63 107 100 21 99 95 57 101 50 83 H H H H W W W W H H C W N C C H C W N C C H H H C H N H W C C C H N H H C C O C C H C H H 1.749 0.00 306 A 5.61 5.17 4.15 4.02 3.85 3.81 3.70 3.34 3.14 -2.96 2.88 -2.82 2.79 2.45 -2.41 2.32 2.32 2.15 2.13 2.10 -2.05 1.93 1.88 -1.85 1.83 1.79 1.78 1.78 1.69 1.69 1.61 1.52 -1.50 1.45 -1.42 -1.41 -1.41 1.37 1.34 1.31 -1.28 1.28 1.26 1.23 1.22 1.18 1.16 -1.15 1.14 1.06 -1.04 -1.03 1.02 1.01 1 1 1 1 1 1 2 1 1 2 1 2 1 1 2 3 1 1 1 1 2 1 1 2 1 2 2 1 1 2 3 1 2 1 2 2 2 1 1 1 2 1 1 1 1 1 1 2 2 1 2 2 1 1 S S S P:y S S S S P:y P:y S P:y P:y S P:y S P:z P:y S S P:z P:y S P:x P:y P:z S P:z S S S P:z P:x P:x P:x P:x P:z P:z S P:x P:x P:z D:z2 P:y D:z2 P:x D:x2-y2 P:z S P:z S P:y P:x P:z -6.626 -6.626 -6.626 -5.426 -6.626 -6.626 -5.836 -6.626 -7.230 7.792 -6.626 4.695 -5.426 -6.626 4.695 1.301 -5.426 -5.426 -6.626 -6.626 4.695 -5.426 -6.626 4.695 -5.426 4.695 2.536 -7.230 -6.626 2.536 1.301 -7.230 4.695 -7.230 7.792 4.695 7.792 -5.426 -6.626 -5.426 4.695 -7.230 -4.627 -5.426 -4.627 -5.426 -4.627 4.695 -5.836 -5.426 2.536 4.695 -5.426 -5.426 1.00 1.00 1.00 0.67 1.00 1.00 2.00 1.00 1.00 0.00 1.00 0.00 0.67 1.00 0.00 0.00 0.67 0.67 1.00 1.00 0.00 0.67 1.00 0.00 0.67 0.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.67 1.00 0.67 0.00 1.00 0.80 0.67 0.80 0.67 0.80 0.00 2.00 0.67 0.00 0.00 0.67 0.67 79 83 58 110 57 86 2 85 94 94 90 108 107 75 107 2 103 108 80 55 100 102 72 99 109 108 79 93 65 58 9 92 102 94 94 110 93 109 70 110 105 94 4 105 3 107 4 107 9 99 57 104 99 108 H H H C H H W H N N H C C H C W C C H H C C H C C C H N H H W N C N N C N C H C C N W C W C W C W C H C C C 1.776 0.00 307 A 5.49 5.18 4.18 3.96 3.75 3.62 3.47 -3.25 3.20 2.87 2.77 -2.72 2.64 2.60 2.59 2.58 2.48 -2.45 2.43 2.43 2.29 2.12 -2.09 -2.09 -2.08 1.85 1.77 1.74 -1.74 1.73 1.66 1.62 1.61 -1.61 -1.55 1.53 1.47 1.46 -1.42 -1.41 1.38 1.34 1.32 1.31 1.26 -1.22 1.19 1.19 1.18 1.18 1.14 1.14 1.12 1.10 1.10 1.04 -1.03 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 2 2 1 1 1 2 1 1 1 2 2 2 1 1 1 2 2 1 2 3 1 1 2 2 1 2 1 2 1 2 1 1 2 2 S S S S P:x P:z P:y P:x S S P:x P:y P:y P:x P:z P:z P:y P:z P:x S S S P:y P:x P:z S P:y S P:x P:x P:y P:y S P:x P:y P:y P:x P:x P:x P:x D:z2 S S S P:y P:x S P:x S P:x S P:x P:x P:y P:x P:y P:z -6.626 -6.626 -6.626 -6.626 -5.426 -5.426 -5.426 7.792 -6.626 -6.626 -7.230 7.792 -5.426 -5.426 -7.230 -7.230 -7.230 7.792 -5.426 -6.626 -6.626 -6.626 7.792 4.695 7.792 -6.626 -5.426 -6.626 7.792 -5.426 -7.230 -5.426 2.536 4.695 4.695 -5.426 -5.426 -5.426 4.695 4.695 -4.627 -5.836 1.301 -6.626 -5.426 7.792 -5.836 -5.426 2.536 -5.426 2.536 -5.426 4.695 -5.426 -7.230 4.695 4.695 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.00 1.00 1.00 1.00 0.00 0.67 0.67 1.00 1.00 1.00 0.00 0.67 1.00 1.00 1.00 0.00 0.00 0.00 1.00 0.67 1.00 0.00 0.67 1.00 0.67 0.00 0.00 0.00 0.67 0.67 0.67 0.00 0.00 0.80 2.00 0.00 1.00 0.67 0.00 2.00 0.67 0.00 0.67 0.00 0.67 0.00 0.67 1.00 0.00 0.00 50 49 85 59 96 109 101 92 65 44 92 91 96 98 94 91 91 91 101 75 72 80 92 101 94 63 110 57 94 100 92 108 59 96 101 100 102 104 108 95 1 3 10 82 95 93 10 108 80 99 65 109 99 98 94 99 98 H H H H C C C N H H N N C C N N N N C H H H N C N H C H N C N C H C C C C C C C W W W H C N W C H C H C C C N C C 1.796 0.00 308 A 9.58 8.34 -7.40 7.26 6.39 -5.29 5.24 4.89 4.73 3.70 3.36 -2.89 2.79 2.71 2.59 2.49 2.38 2.15 1.91 -1.89 1.83 1.81 -1.77 1.61 -1.52 1.51 1.38 -1.36 1.36 1.31 -1.31 1.29 1.29 1.27 -1.22 1.22 1.17 1.14 1.13 1.09 1.03 -1.02 -1.01 1 1 2 1 1 2 1 1 1 1 1 2 1 3 1 2 1 1 1 2 1 1 2 1 2 1 1 2 3 1 2 1 1 1 2 1 1 2 1 1 1 2 2 P:z P:z P:z P:z S P:z P:z P:x P:x S P:z P:y S S P:z S S S S P:z P:x S P:z P:x P:x P:x S P:y S P:y S S P:y S S S S S P:x P:y P:z P:x P:x -5.426 -7.230 7.792 -5.426 -6.626 7.792 -7.230 -5.426 -5.426 -6.626 -5.426 4.695 -6.626 1.301 -5.426 -5.836 -6.626 -6.626 -6.626 4.695 -5.426 -6.626 4.695 -5.426 7.792 -5.426 -6.626 7.792 1.301 -5.426 2.536 -6.626 -7.230 -6.626 2.536 -6.626 -6.626 -5.836 -7.230 -5.426 -5.426 4.695 4.695 0.67 1.00 0.00 0.67 1.00 0.00 1.00 0.67 0.67 1.00 0.67 0.00 1.00 0.00 0.67 2.00 1.00 1.00 1.00 0.00 0.67 1.00 0.00 0.67 0.00 0.67 1.00 0.00 0.00 0.67 0.00 1.00 1.00 1.00 0.00 1.00 1.00 2.00 1.00 0.67 0.67 0.00 0.00 109 94 94 99 86 92 92 107 100 83 101 109 61 10 108 10 84 77 55 99 96 50 109 106 92 98 69 91 9 108 61 59 91 89 83 44 49 9 92 109 110 100 106 C N N C H N N C C H C C H W C W H H H C C H C C N C H N W C H H N H H H H W N C C C C 1.817 0.00 309 A 9.67 8.91 -8.84 5.96 -4.78 4.29 4.12 4.05 3.42 3.38 3.24 3.01 2.72 2.58 -2.51 2.47 2.37 2.37 2.18 -2.08 2.07 -2.06 1.83 1.81 1.79 1.74 -1.72 1.69 1.68 1.66 1.64 1.60 1.58 1.54 1.40 1.35 1.34 1.30 -1.17 1.16 -1.16 1.16 1.13 -1.12 1.12 1.04 -1.04 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 2 1 1 2 P:y P:y P:y S P:y P:x P:y P:y P:z P:x P:x P:y S P:y P:x P:x S P:z P:z P:z S P:y P:z P:x S S P:x S S S P:y S P:z S P:x S P:z D:x2-y2 P:x P:y P:x P:x P:y P:y S P:x P:z -5.426 -7.230 7.792 -6.626 7.792 -5.426 -7.230 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 7.792 -7.230 -5.836 -7.230 -5.426 7.792 -6.626 4.695 -5.426 -5.426 -6.626 -6.626 4.695 -6.626 -6.626 -6.626 -5.426 -5.836 -5.426 -6.626 -5.426 -6.626 -5.426 -4.627 7.792 -5.426 4.695 -7.230 4.695 4.695 -6.626 -5.426 4.695 0.67 1.00 0.00 1.00 0.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.00 1.00 2.00 1.00 0.67 0.00 1.00 0.00 0.67 0.67 1.00 1.00 0.00 1.00 1.00 1.00 0.67 2.00 0.67 1.00 0.67 1.00 0.67 0.80 0.00 0.67 0.00 1.00 0.00 0.00 1.00 0.67 0.00 110 94 94 69 92 108 92 102 103 101 100 105 70 109 93 93 5 93 108 93 90 110 104 103 88 63 103 84 86 66 106 7 102 55 110 77 110 6 92 99 110 92 106 102 81 107 104 C N N H N C N C C C C C H C N N W N C N H C C C H H C H H H C W C H C H C W N C C N C C H C C 1.825 0.00 310 A 5.20 5.06 4.49 4.02 3.97 3.95 3.51 -3.44 -3.20 2.94 2.91 2.38 2.34 2.33 2.23 2.18 2.12 2.01 1.89 -1.87 -1.85 1.80 -1.80 1.69 1.67 1.59 1.56 1.52 1.46 -1.44 -1.33 -1.29 1.28 1.26 1.25 1.25 -1.22 1.21 -1.21 -1.16 1.15 1.14 1.14 1.13 -1.12 1.11 1.06 1.06 1.04 1.00 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 2 2 1 2 1 2 1 1 2 1 2 2 2 1 1 2 1 2 3 2 2 1 1 1 1 2 2 1 1 1 1 P:x P:z P:z P:z S P:y P:z P:z P:z S D:x2-y2 P:y S S S D:z2 S P:x P:z P:x P:z D:z2 P:x S P:z D:x2-y2 S S D:x2-y2 P:y S P:y P:x S S P:z P:y S P:y P:z P:z P:y P:x S P:z S P:y P:z P:x S -5.426 -5.426 -5.426 -7.230 -6.626 -5.426 -7.230 7.792 7.792 -6.626 -4.627 -5.426 -6.626 -6.626 -6.626 -4.627 -5.836 -7.230 -7.230 7.792 7.792 -4.627 7.792 -6.626 4.695 -4.627 -6.626 -5.836 -4.627 4.695 2.536 4.695 -5.426 -6.626 2.536 -5.426 4.695 1.301 4.695 4.695 -5.426 -5.426 -7.230 -6.626 4.695 -5.836 -5.426 -5.426 -5.426 -6.626 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.00 0.00 1.00 0.80 0.67 1.00 1.00 1.00 0.80 2.00 1.00 1.00 0.00 0.00 0.80 0.00 1.00 0.00 0.80 1.00 2.00 0.80 0.00 0.00 0.00 0.67 1.00 0.00 0.67 0.00 0.00 0.00 0.00 0.67 0.67 1.00 1.00 0.00 2.00 0.67 0.67 0.67 1.00 104 99 103 93 62 101 92 93 92 55 7 108 68 72 80 4 3 93 91 93 91 1 94 75 106 8 83 6 5 101 62 99 95 73 80 97 103 3 104 105 106 110 94 58 99 8 104 109 97 49 C C C N H C N N N H W C H H H W W N N N N W N H C W H W W C H C C H H C C W C C C C N H C W C C C H 1.838 0.00 311 A 9.32 8.10 -7.16 4.80 4.51 4.12 3.64 -3.45 -2.91 2.70 2.58 2.20 2.20 2.18 2.08 2.07 2.05 1.96 1.94 1.82 -1.81 1.76 1.71 1.71 1.67 -1.63 1.63 1.56 1.55 1.47 -1.46 1.45 1.44 1.35 1.30 1.28 1.27 1.26 1.20 1.10 1.08 1.08 1.07 -1.07 1.06 1.04 1.02 1 1 2 1 1 1 1 2 2 1 3 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 P:z P:z P:z P:x S P:y P:z P:y P:z S S S P:z S P:y P:x S P:x P:y P:x P:z S P:x P:y S P:y P:y P:z S P:y P:z P:z P:x P:z P:x S P:y D:x2-y2 D:x2-y2 S P:y S S P:y S P:x P:z -5.426 -7.230 7.792 -5.426 -6.626 -7.230 -7.230 7.792 7.792 -6.626 1.301 -6.626 -5.426 -5.836 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 4.695 -6.626 -5.426 -5.426 -6.626 4.695 -5.426 -5.426 -6.626 -5.426 7.792 -7.230 -5.426 -5.426 -5.426 -6.626 -5.426 -4.627 -4.627 -6.626 -5.426 -6.626 -6.626 4.695 -6.626 -5.426 -5.426 0.67 1.00 0.00 0.67 1.00 1.00 1.00 0.00 0.00 1.00 0.00 1.00 0.67 2.00 0.67 0.67 1.00 0.67 0.67 0.67 0.00 1.00 0.67 0.67 1.00 0.00 0.67 0.67 1.00 0.67 0.00 1.00 0.67 0.67 0.67 1.00 0.67 0.80 0.80 1.00 0.67 1.00 1.00 0.00 1.00 0.67 0.67 103 93 93 104 68 92 91 92 91 50 10 76 109 10 102 106 82 102 96 97 103 59 108 101 49 103 100 97 55 99 94 94 95 106 101 85 106 8 7 73 103 65 78 101 90 96 105 C N N C H N N N N H W H C W C C H C C C C H C C H C C C H C N N C C C H C W W H C H H C H C C 1.847 0.00 312 A 8.61 -7.85 7.45 6.74 6.21 3.57 2.94 2.73 2.48 -2.46 2.42 2.31 -2.26 2.18 2.18 2.12 2.08 2.02 1.92 1.90 -1.90 1.88 1.87 -1.86 1.73 1.72 1.65 1.65 1.64 1.61 1.60 1.47 1.40 1.38 1.28 1.23 1.18 -1.13 1.09 -1.08 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 3 1 2 1 1 2 2 1 1 2 1 2 1 1 1 1 1 1 2 2 1 2 P:y P:y P:y P:z S P:x P:z P:z P:y P:z D:x2-y2 D:x2-y2 P:y P:x S P:y P:x S S S P:x S P:z S S S P:y S P:z P:y S S D:x2-y2 D:x2-y2 P:y P:z P:y P:x P:z P:z -5.426 7.792 -7.230 -5.426 -6.626 -5.426 -5.426 -7.230 -5.426 7.792 -4.627 -4.627 4.695 -5.426 -6.626 -5.426 -7.230 -5.836 1.301 -6.626 7.792 -6.626 -5.426 2.536 -5.836 -6.626 -5.426 -5.836 -5.426 4.695 -6.626 -6.626 -4.627 -4.627 -7.230 -7.230 4.695 4.695 -5.426 7.792 0.67 0.00 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.00 0.80 0.80 0.00 0.67 1.00 0.67 1.00 2.00 0.00 1.00 0.00 1.00 0.67 0.00 2.00 1.00 0.67 2.00 0.67 0.00 1.00 1.00 0.80 0.80 1.00 1.00 0.00 0.00 0.67 0.00 105 93 93 106 78 106 99 92 102 92 2 1 105 105 75 104 93 9 9 61 93 73 101 78 6 67 103 2 103 103 57 63 3 4 92 93 104 106 105 93 C N N C H C C N C N W W C C H C N W W H N H C H W H C W C C H H W W N N C C C N 1.862 0.00 313 A 11.84 10.22 -8.31 3.68 3.55 3.05 3.03 2.84 2.68 2.62 -2.55 2.48 2.26 2.13 2.12 2.10 1.97 1.96 1.89 1.88 1.86 1.85 -1.84 -1.77 1.59 1.50 -1.50 1.48 1.36 1.36 1.35 1.30 -1.29 1.17 1.17 1.16 -1.16 1.14 1.10 1.08 -1.07 -1.07 1.06 1.03 1.00 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 2 2 1 2 2 P:z P:z P:z S S P:x P:x P:y P:z P:y P:z P:x D:x2-y2 S P:x P:z P:z P:y P:z S D:x2-y2 S P:y P:z S S P:x D:z2 D:z2 P:y S D:x2-y2 P:y S S S P:x S D:x2-y2 P:x S P:z S S S -5.426 -7.230 7.792 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -7.230 4.695 -5.426 -4.627 -6.626 -7.230 -5.426 -5.426 -5.426 -7.230 -6.626 -4.627 -6.626 4.695 7.792 -6.626 -6.626 7.792 -4.627 -4.627 -5.426 -5.836 -4.627 7.792 -6.626 -6.626 -6.626 4.695 -6.626 -4.627 -5.426 2.536 4.695 -6.626 -5.836 -5.836 0.67 1.00 0.00 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.00 0.67 0.80 1.00 1.00 0.67 0.67 0.67 1.00 1.00 0.80 1.00 0.00 0.00 1.00 1.00 0.00 0.80 0.80 0.67 2.00 0.80 0.00 1.00 1.00 1.00 0.00 1.00 0.80 0.67 0.00 0.00 1.00 2.00 2.00 99 92 92 63 84 100 107 102 108 93 99 101 4 83 94 109 101 105 94 57 3 68 103 94 86 61 94 5 6 101 3 7 93 80 76 69 101 55 8 109 84 107 62 7 8 C N N H H C C C C N C C W H N C C C N H W H C N H H N W W C W W N H H H C H W C H C H W W 1.869 0.00 314 A 9.27 7.97 5.85 5.70 5.61 5.56 5.15 4.73 4.69 -4.55 4.21 3.97 -3.94 3.73 3.66 3.64 -3.43 3.34 -3.24 3.05 -3.00 2.92 2.72 2.47 2.44 -2.28 -2.10 -2.08 2.01 2.00 -1.99 -1.95 1.88 -1.64 1.54 1.46 -1.41 1.40 -1.36 1.29 -1.28 1.18 -1.14 1.13 1.09 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 2 2 2 1 2 2 2 1 2 1 1 2 2 2 2 2 1 2 2 1 S S S P:x P:x P:z S P:z P:z P:x S P:z P:z P:y S P:x P:z P:x S P:x P:x S S S P:x P:x P:y P:y S S P:x S S P:y P:z S S S P:z S S P:y P:y S S -6.626 -6.626 -6.626 -7.230 -5.426 -5.426 -6.626 -7.230 -5.426 4.695 -6.626 -7.230 7.792 -5.426 -6.626 -5.426 7.792 -5.426 2.536 -5.426 7.792 -6.626 -6.626 -6.626 -5.426 4.695 4.695 4.695 -6.626 2.536 4.695 2.536 -6.626 4.695 -5.426 -6.626 2.536 2.536 4.695 2.536 2.536 -5.426 7.792 2.536 -13.915 1.00 1.00 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.00 1.00 1.00 0.00 0.67 1.00 0.67 0.00 0.67 0.00 0.67 0.00 1.00 1.00 1.00 0.67 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.67 1.00 0.00 0.00 0.00 0.00 0.00 0.67 0.00 0.00 2.00 77 57 83 92 106 109 63 94 103 99 86 93 94 108 55 100 93 104 77 99 92 62 69 65 101 106 99 109 75 65 101 83 89 108 100 71 62 57 103 55 63 110 93 75 100 H H H N C C H N C C H N N C H C N C H C N H H H C C C C H H C H H C C H H H C H H C N H C 1.896 0.00 315 A 9.91 9.25 -7.51 7.09 7.05 5.08 4.58 3.72 3.43 -3.27 3.22 3.13 -3.11 -2.87 2.69 2.63 2.50 -2.42 2.41 2.39 2.26 2.18 -2.14 -2.00 1.96 1.87 1.58 1.57 1.53 1.53 -1.48 -1.45 1.38 -1.33 1.29 1.24 1.18 -1.14 1.11 1.10 1.07 1.06 -1.05 1.04 1 1 2 1 1 1 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 2 2 2 2 1 2 1 2 1 1 1 1 2 1 P:x P:y P:y P:y S P:x P:x P:x P:x P:x S S P:x S S P:y P:y P:y P:x S P:z S S P:x S S P:z P:x P:y S P:x P:x P:y P:x P:z S P:y P:z P:x S P:x D:x2-y2 S S -5.426 -5.426 7.792 -7.230 -6.626 -5.426 -7.230 -5.426 -7.230 7.792 -6.626 -6.626 7.792 2.536 -6.626 -5.426 -5.426 4.695 -5.426 -6.626 -5.426 -6.626 2.536 4.695 -6.626 -6.626 -5.426 -5.426 -5.426 -6.626 7.792 4.695 4.695 7.792 -5.426 2.536 -7.230 4.695 -7.230 -6.626 -7.230 -4.627 2.536 -6.626 0.67 0.67 0.00 1.00 1.00 0.67 1.00 0.67 1.00 0.00 1.00 1.00 0.00 0.00 1.00 0.67 0.67 0.00 0.67 1.00 0.67 1.00 0.00 0.00 1.00 1.00 0.67 0.67 0.67 1.00 0.00 0.00 0.00 0.00 0.67 0.00 1.00 0.00 1.00 1.00 1.00 0.80 0.00 1.00 107 110 94 94 82 108 93 104 94 93 83 69 94 82 62 108 105 110 100 90 98 53 83 107 63 81 97 103 101 44 92 103 109 91 104 53 93 97 92 47 91 8 63 46 C C N N H C N C N N H H N H H C C C C H C H H C H H C C C H N C C N C H N C N H N W H H 1.913 0.00 316 A 10.55 6.99 6.58 4.32 4.31 4.20 -3.86 -3.50 -3.18 -2.95 2.91 2.89 2.74 -2.47 -2.39 2.22 -1.91 1.88 -1.87 1.84 1.84 1.84 -1.66 1.65 1.64 1.62 1.61 1.59 1.58 -1.58 1.55 1.51 1.41 1.40 1.39 1.38 1.33 1.30 1.30 -1.29 1.27 1.27 1.27 1.17 -1.11 1.10 1.07 -1.06 -1.04 1.01 1 1 1 1 1 1 2 2 2 2 1 1 1 2 2 1 2 1 2 1 1 1 2 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 2 2 2 2 1 S P:y S P:z S S S P:x P:z S P:y S P:x P:y P:y P:x P:x S P:z D:x2-y2 S S P:x S P:z D:x2-y2 S P:x S P:z P:y P:z S D:z2 D:x2-y2 D:x2-y2 S P:y S P:y P:x S P:z S S S S P:y S D:x2-y2 -6.626 -5.426 -6.626 -5.426 -6.626 -6.626 2.536 7.792 4.695 2.536 -5.426 -6.626 -7.230 4.695 4.695 -5.426 7.792 -6.626 4.695 -4.627 -6.626 -6.626 4.695 2.536 -5.426 -4.627 -5.836 -5.426 -6.626 7.792 -7.230 -7.230 -6.626 -4.627 -4.627 -4.627 -6.626 -5.426 -6.626 4.695 -7.230 2.536 -5.426 -6.626 2.536 2.536 -5.836 4.695 2.536 -4.627 1.00 0.67 1.00 0.67 1.00 1.00 0.00 0.00 0.00 0.00 0.67 1.00 1.00 0.00 0.00 0.67 0.00 1.00 0.00 0.80 1.00 1.00 0.00 0.00 0.67 0.80 2.00 0.67 1.00 0.00 1.00 1.00 1.00 0.80 0.80 0.80 1.00 0.67 1.00 0.00 1.00 0.00 0.67 1.00 0.00 0.00 2.00 0.00 0.00 0.80 76 106 46 98 43 72 76 93 98 46 105 54 93 104 106 104 91 74 96 8 44 52 97 72 97 7 6 97 50 91 94 91 68 1 2 4 77 110 49 109 91 54 96 86 43 45 3 105 77 1 H C H C H H H N C H C H N C C C N H C W H H C H C W W C H N N N H W W W H C H C N H C H H H W C H W 1.922 0.00 317 A 7.12 7.06 5.49 5.21 5.08 4.97 -4.80 4.63 3.50 -3.33 -3.16 -3.11 -2.86 2.78 2.76 2.67 2.46 2.38 2.28 2.27 2.08 -1.97 1.96 -1.80 1.79 1.70 1.63 1.61 -1.58 1.49 1.47 1.45 1.45 -1.41 1.30 1.26 -1.24 -1.15 1.10 1.08 1.07 1.06 1.05 1.05 1.01 1 1 1 1 1 1 2 1 1 2 2 2 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 2 2 2 2 1 2 1 1 1 1 S P:z P:x P:y P:y P:x P:x P:z P:x P:x P:z S P:z S P:z P:x S S P:x D:x2-y2 P:y P:y P:x P:x S D:x2-y2 P:y S P:y P:y P:y S S S S S P:y P:y S D:z2 S P:x D:x2-y2 P:y S -6.626 -5.426 -7.230 -5.426 -5.426 -5.426 7.792 -5.426 -7.230 7.792 7.792 2.536 4.695 -6.626 -7.230 -7.230 -6.626 -6.626 -5.426 -4.627 -5.426 4.695 -5.426 7.792 -6.626 -4.627 -5.426 -6.626 4.695 -5.426 -5.426 -6.626 -6.626 2.536 -6.626 -5.836 7.792 7.792 2.536 -4.627 2.536 -5.426 -4.627 -7.230 -6.626 1.00 0.67 1.00 0.67 0.67 0.67 0.00 0.67 1.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 1.00 0.67 0.80 0.67 0.00 0.67 0.00 1.00 0.80 0.67 1.00 0.00 0.67 0.67 1.00 1.00 0.00 1.00 2.00 0.00 0.00 0.00 0.80 0.00 0.67 0.80 1.00 1.00 62 97 92 102 101 100 92 98 91 91 91 62 97 64 91 94 59 53 97 8 96 100 107 94 44 7 97 47 102 110 108 43 83 46 46 7 91 92 66 5 53 95 1 91 79 H C N C C C N C N N N H C H N N H H C W C C C N H W C H C C C H H H H W N N H W H C W N H