NOSYM -8 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Sep05-2023 22:43:04 Hydrogen (TZP) SINGLE POINT DFT B3LYP == Not Default == TZP TZP TZP 1167.5614000000005 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1.95 1.92 1.85 1.44 1.40 1.37 1.26 1.23 1.20 1.18 1.13 1.08 1.03 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 P:x P:y P:y P:x P:y P:y P:z D:xz P:z P:x P:z P:z P:x P:x P:x P:y D:z2 P:y P:x P:x D:x2-y2 P:z P:y P:z P:x P:z D:x2-y2 P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -3.809 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -3.809 -9.877 -9.877 -9.877 4.032 -9.877 -9.877 -9.877 -9.877 -9.877 -3.809 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.33 0.00 1.33 1.33 1.33 1.33 1.33 1.00 1.33 15 26 10 18 1 23 31 36 15 3 30 23 17 8 31 20 36 3 16 26 32 27 5 16 23 26 36 8 O O O O O O O Mo O O O O O O O O Mo O O O Mo O O O O O Mo O -8.189 2.00 111 A 6.16 4.46 4.39 3.68 3.28 3.28 3.03 3.00 2.71 2.64 2.50 2.26 2.21 2.18 1.99 1.89 1.73 1.57 1.57 1.55 1.50 1.41 1.33 1.16 1.15 1.13 1.12 1.11 1.09 1.06 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 1 1 1 1 1 P:y P:y P:z P:z P:x P:x P:y P:z P:z P:y P:z P:z P:x P:y P:x P:z P:z P:y P:y P:z P:y P:x P:x D:x2-y2 P:z P:x P:z P:x P:y P:z P:y P:z -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -3.809 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 25 14 18 15 17 2 17 29 2 15 23 17 14 3 23 26 9 24 22 4 16 4 10 37 1 26 24 27 8 28 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 Mo O O O O O O O O -8.090 2.00 112 A 7.02 4.45 4.10 3.03 2.85 2.85 2.66 2.65 2.51 2.45 2.36 2.31 2.21 1.84 1.83 1.78 1.71 1.70 1.66 1.60 1.58 1.57 1.50 1.49 1.46 1.38 1.36 1.22 1.20 1.18 1.17 1.16 1.15 1.08 1.08 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:x P:z P:x P:x P:y P:y P:z P:z P:z P:y P:z P:x P:z P:y P:y P:z P:y P:z P:z P:x 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2.14 2.14 1.97 1.90 1.87 1.57 1.45 1.40 1.36 1.29 1.27 1.26 1.21 1.21 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 1 P:x P:y P:x P:x P:y P:y P:x P:z P:z P:y P:y P:y P:y P:z P:y P:z P:x P:y P:x P:x D:xy P:x P:x P:z P:z P:z P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -3.809 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.33 1.33 1.33 1.33 5 16 9 8 9 21 6 5 21 22 3 5 20 28 8 4 19 1 27 18 38 16 11 31 11 9 13 O O O O O O O O O O O O O O O O O O O O Mo O O O O O O -7.777 2.00 116 A 8.35 6.55 5.69 5.03 4.95 4.70 4.13 3.31 2.95 2.72 2.54 2.42 2.24 2.18 2.12 1.94 1.75 1.69 1.65 1.58 1.42 1.37 1.25 1.20 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 P:y P:x P:y P:z P:x P:z P:y P:z P:z P:z P:x P:z P:x P:x P:x P:z P:x P:y P:y P:z P:x P:y P:z P:z P:z P:x -9.877 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1.33 1.33 1.33 1.33 21 7 14 24 19 7 18 6 17 22 28 14 6 27 1 27 20 10 7 21 8 6 9 8 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 -7.648 2.00 118 A 8.50 8.01 7.21 7.16 6.75 4.33 3.87 3.68 3.35 3.16 3.12 2.69 1.81 1.78 1.66 1.59 1.56 1.51 1.48 1.43 1.35 1.28 1.09 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 P:z P:y P:x P:z P:z P:x P:y P:x P:x P:z P:x P:y P:z P:z P:x P:x P:y P:y P:z P:z P:y P:x P:z P:y P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 9 11 21 6 21 8 8 6 17 7 14 19 23 26 15 20 21 3 22 5 22 11 28 17 10 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 -7.574 2.00 119 A 6.81 6.54 5.53 5.40 5.17 4.49 4.42 3.74 3.66 3.54 2.64 2.57 2.52 2.36 2.14 1.97 1.88 1.74 1.64 1.56 1.34 1.31 1.31 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 P:x P:z P:y P:y P:z P:z P:x P:x P:z P:x P:x P:z P:y P:z P:z P:x P:z P:x P:z P:z P:x P:z P:y P:x P:z -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 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 22 16 22 27 26 25 14 17 22 26 28 8 18 11 15 16 13 10 31 21 23 27 23 29 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 -7.527 2.00 120 A 5.46 5.36 5.18 4.46 3.92 3.80 3.02 2.82 2.73 2.51 2.39 2.35 2.20 2.18 1.99 1.99 1.79 1.78 1.74 1.74 1.62 1.61 1.46 1.44 1.43 1.43 1.41 1.34 1.31 1.25 1.22 1.07 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 1 1 1 1 1 P:x P:x P:z P:z P:y P:x P:y P:y P:z P:x P:x P:y P:x P:x P:x P:y P:z P:x P:z P:z P:z P:y P:x P:z P:z P:y P:z P:z P:z P:x P:z P:y P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 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-9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 19 24 13 13 14 25 13 21 7 21 18 4 11 12 18 24 16 14 10 26 5 20 27 6 23 8 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 -7.374 2.00 122 A 7.34 6.50 5.78 5.41 4.66 3.45 3.30 2.99 2.96 2.40 2.36 2.29 2.14 1.95 1.83 1.76 1.61 1.51 1.51 1.45 1.34 1.34 1.33 1.32 1.29 1.26 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 1 1 1 1 1 P:x P:y P:y P:z P:y P:y P:z P:y P:y P:z P:x P:y P:z P:y P:x P:z P:x P:z P:x P:z P:x P:z P:y P:z P:z P:z P:x P:z -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 8 3 18 23 4 28 26 31 27 10 24 11 18 1 10 29 6 9 9 21 3 2 17 27 28 1 21 3 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 -7.307 2.00 123 A 7.37 6.41 5.82 4.52 4.26 3.67 3.44 3.07 3.00 2.93 2.79 2.46 2.34 2.22 2.12 1.97 1.86 1.74 1.62 1.60 1.56 1.54 1.49 1.45 1.39 1.27 1.24 1.19 1.09 1.08 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 P:z P:y P:z P:y P:z P:x P:z P:z P:z P:x P:y P:y P:y P:z P:y P:y P:y P:y P:z P:x P:x P:x P:y P:z P:z P:y P:z P:z P:x P:y P:z -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 7 20 12 23 23 15 31 4 27 7 1 6 27 2 15 3 10 4 15 20 24 1 24 11 22 17 28 5 11 13 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 O O O O -7.252 2.00 124 A 10.88 10.45 8.35 4.34 3.89 3.33 2.66 2.63 2.46 2.40 2.04 2.04 1.99 1.93 1.88 1.63 1.57 1.56 1.44 1.31 1.27 1.24 1.23 1.19 1.16 1.12 1.10 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 P:y P:y P:x P:y P:z P:z P:x P:y P:x P:z P:z P:z P:x P:z P:x P:x P:y P:z P:z P:z P:x P:y P:x P:y P:y P:y P:z P:y P:x -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 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 28 27 5 12 27 26 17 17 23 28 22 23 1 28 24 11 21 9 11 22 2 5 4 1 20 16 15 31 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 -7.201 2.00 125 A 6.78 5.72 5.17 4.69 4.36 4.28 3.63 3.30 3.27 3.10 2.89 2.74 2.52 2.18 2.10 1.98 1.91 1.89 1.79 1.78 1.68 1.32 1.32 1.11 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 P:y P:z P:x P:y P:x P:y P:z P:z P:y P:y P:x P:x P:x P:z P:z P:x P:z P:z P:x P:z P:z P:z P:z P:z P:x -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 19 21 13 25 24 13 25 13 24 28 25 12 20 9 5 11 2 4 8 22 7 30 16 26 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 -7.105 2.00 126 A 9.22 6.56 6.22 5.77 5.69 5.21 4.74 4.21 3.99 2.37 2.20 1.87 1.78 1.75 1.70 1.57 1.55 1.46 1.28 1.28 1.26 1.22 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 P:x P:y P:y P:z P:z P:z P:x P:x P:x P:y P:z P:y P:z P:z P:z P:x P:y P:x P:x P:y P:y P:y P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 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 3 24 2 12 26 24 25 12 18 29 25 4 1 25 20 4 16 4 19 26 28 31 O O O O O O O O O O O O O O O O O O O O O O O -7.024 2.00 127 A 9.82 5.71 4.89 4.31 4.28 3.53 3.31 3.06 2.99 2.95 2.82 2.21 2.17 2.01 1.83 1.69 1.59 1.57 1.57 1.53 1.43 1.36 1.31 1.22 1.21 1.20 1.14 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:z P:z P:x P:y P:x P:z P:y P:x P:y P:z P:y P:y P:y P:x P:z P:y P:x P:y P:x P:z P:y P:y P:x P:x P:z P:y P:z P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 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 7 13 18 19 25 28 20 17 19 8 5 1 11 2 21 7 20 24 6 24 15 15 18 24 14 31 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 O -6.965 2.00 128 A 8.17 7.00 5.72 4.86 4.81 4.76 4.46 3.81 3.43 2.81 2.65 2.40 2.27 2.26 1.94 1.78 1.57 1.55 1.47 1.45 1.35 1.30 1.29 1.27 1.26 1.23 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 P:x P:z P:x P:z P:x P:z P:y P:x P:x P:z P:y P:x P:y P:y P:y P:x P:x P:y P:y P:z P:x P:z P:y P:y P:x P:x P:z -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 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 14 21 25 19 18 18 13 12 21 26 8 17 31 24 24 6 9 14 20 1 26 15 29 9 7 28 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 -6.929 2.00 129 A 7.90 7.79 6.15 6.03 5.69 5.00 4.22 3.28 3.07 2.89 2.79 2.46 2.20 1.97 1.95 1.88 1.82 1.68 1.62 1.61 1.60 1.56 1.38 1.37 1.33 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 P:x P:z P:z P:x P:z P:y P:z P:x P:y P:z P:z P:y P:y P:x P:z P:y P:x P:x P:y P:y P:x P:x P:z P:z P:z 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1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 26 29 12 2 22 28 31 29 4 3 2 4 17 3 5 20 13 11 13 27 11 27 23 5 15 15 4 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 -6.877 2.00 131 A 8.34 5.47 4.43 4.29 3.96 3.21 3.11 2.96 2.74 2.43 2.31 2.30 2.29 2.12 2.04 2.03 2.03 1.99 1.93 1.91 1.78 1.78 1.46 1.45 1.45 1.37 1.37 1.34 1.33 1.20 1.19 1.07 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 P:x P:x P:x P:z P:x P:x P:z P:y P:y P:y P:z P:y P:z P:y P:z P:y P:y P:x P:z P:y P:z P:y P:z P:x P:y P:y P:y P:x P:x P:y P:y P:y P:z -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 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 12 22 17 19 27 25 13 1 12 2 27 22 17 15 10 15 29 31 28 4 31 29 23 18 16 11 3 2 22 25 7 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 O O O O -6.812 2.00 132 A 12.14 9.38 8.16 6.20 5.01 3.96 3.50 3.48 3.40 3.28 2.73 2.66 2.51 1.82 1.65 1.41 1.35 1.14 1.11 1.08 1.08 1.03 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:z P:y P:z P:z P:z P:y P:x P:x P:z P:x P:y P:x P:x P:x P:y P:z P:y P:y P:x -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 17 31 22 31 15 22 15 10 4 17 5 26 10 26 3 2 1 29 12 20 5 8 O O O O O O O O O O O O O O O O O O O O O O -6.750 2.00 133 A 12.50 7.17 6.77 5.97 5.77 4.70 4.46 3.80 3.12 3.02 2.99 2.69 2.32 2.24 1.86 1.76 1.63 1.61 1.57 1.42 1.28 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 1 1 P:y P:x P:z P:y P:y P:y P:x P:x P:x P:z P:y P:y P:z P:x P:x P:z P:y P:y P:x P:z P:z P:y P:x -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 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 15 23 17 15 31 23 22 13 12 28 13 2 17 31 25 18 12 1 14 22 10 26 O O O O O O O O O O O O O O O O O O O O O O O -6.724 2.00 134 A 7.53 6.68 4.74 4.54 3.70 3.55 3.25 3.24 3.23 3.19 2.97 2.82 2.80 2.02 1.98 1.85 1.85 1.60 1.55 1.53 1.51 1.44 1.43 1.42 1.37 1.31 1.30 1.18 1.14 1.14 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 1 1 1 P:x P:z P:y P:y P:x P:y P:z P:y P:x P:y P:x P:x P:y P:y P:z P:y P:x P:z P:x P:y P:z P:x P:y P:y P:y P:x P:z P:y P:z P:z P:z -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 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 19 16 18 7 20 25 27 22 21 10 19 2 29 21 19 4 17 29 9 18 27 10 17 25 12 22 15 3 27 2 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 -6.691 2.00 135 A 8.69 7.46 6.90 5.01 4.58 4.27 4.21 3.91 3.53 3.27 3.22 2.94 2.62 2.28 2.25 2.01 1.70 1.49 1.45 1.44 1.37 1.34 1.31 1.27 1.21 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:x P:y P:z P:y P:x P:y P:y P:z P:y P:x P:y P:z P:x P:z P:y P:x P:x P:y P:x P:z P:z P:y P:z P:z P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 21 25 29 3 2 4 9 13 19 16 14 14 9 21 8 6 20 7 18 27 29 14 27 4 7 19 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 -6.664 2.00 136 A 10.43 8.57 8.25 4.70 4.54 3.94 3.58 3.51 3.31 2.94 2.86 2.49 2.26 2.09 2.05 1.67 1.56 1.49 1.43 1.34 1.25 1.25 1.24 1.23 1.23 1.15 1.14 1.14 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 1 1 1 1 1 1 P:y P:y P:z P:y P:x P:z P:x P:z P:z P:z P:z P:y P:z P:y P:x P:x P:z P:y P:z P:x P:x P:x P:x P:y P:x P:y P:z P:y P:z P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 26 28 16 14 13 20 31 26 19 11 22 19 12 9 26 12 28 10 17 19 14 1 21 5 22 6 30 18 15 12 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 -6.647 2.00 137 A 8.33 6.67 6.03 6.01 5.43 3.93 3.87 3.39 2.77 2.45 2.39 2.00 1.98 1.92 1.91 1.86 1.76 1.65 1.53 1.44 1.42 1.40 1.35 1.35 1.31 1.24 1.23 1.21 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 1 1 1 1 1 1 1 P:z P:z P:y P:x P:y P:y P:z P:x P:y P:x P:z P:x P:z P:y P:z P:z P:z P:y P:z P:z P:z P:z P:x P:z P:z P:z P:y P:x P:x P:x -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 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 26 26 31 15 28 15 10 31 26 12 23 16 23 8 14 21 27 17 1 11 7 12 30 22 29 3 19 4 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 O -6.537 2.00 138 A 9.71 8.40 6.64 5.58 5.13 3.85 3.47 3.02 3.01 2.53 2.50 2.15 1.86 1.80 1.62 1.60 1.48 1.44 1.43 1.42 1.38 1.35 1.27 1.27 1.23 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 1 1 1 1 P:y P:x P:y P:x P:z P:x P:x P:y P:x P:y P:x P:z P:x P:x P:z P:y P:x P:z P:y P:x P:z P:z P:z P:y P:z P:x P:z -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 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 21 23 13 14 9 10 21 19 14 23 7 20 15 21 8 25 15 18 16 23 13 25 1 18 4 16 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 -6.521 2.00 139 A 6.49 4.54 4.46 4.20 3.94 3.43 3.23 2.99 2.94 2.80 2.76 2.73 2.71 2.31 2.29 2.07 1.98 1.97 1.92 1.89 1.89 1.60 1.58 1.56 1.54 1.47 1.32 1.31 1.24 1.21 1.18 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 1 1 1 1 1 1 1 1 1 1 P:x P:z P:y P:x P:x P:y P:y P:z P:z P:y P:y P:z P:z P:z P:x P:x P:z P:y P:z P:z P:y P:z P:z P:y P:y P:y P:z P:y P:x P:x P:y P:x P:y P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 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-9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 19 21 14 8 10 23 6 25 21 3 25 16 18 22 2 4 29 14 25 17 3 15 12 1 15 6 9 5 10 1 31 8 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 -6.442 2.00 141 A 9.51 8.45 7.28 6.32 5.62 4.64 4.31 3.07 2.60 2.47 2.46 2.41 2.28 2.22 2.05 1.99 1.86 1.65 1.59 1.48 1.37 1.29 1.22 1.16 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:z P:y P:x P:y P:x P:x P:x P:z P:x P:z P:z P:x P:z P:y P:y P:x P:y P:x P:x P:y P:z P:x P:y P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 19 8 14 6 8 12 13 25 14 16 20 28 17 6 29 12 5 19 2 14 28 7 28 7 13 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 -6.431 2.00 142 A 9.70 9.58 9.32 7.36 5.45 4.32 4.05 3.75 3.48 2.76 2.55 2.27 2.17 1.93 1.90 1.71 1.68 1.52 1.48 1.27 1.20 1.15 1.14 1.11 1.10 1.09 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 P:y P:x P:z P:z P:y P:z P:z P:z P:y P:z P:y P:y P:z P:x P:x P:x P:x P:y P:z P:z P:x P:y P:x P:x P:z P:x P:y P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 8 6 14 19 21 10 6 25 9 8 20 11 15 1 19 20 10 19 9 3 21 16 5 9 12 13 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 -6.351 2.00 143 A 16.67 16.06 8.71 7.54 5.30 4.33 3.07 3.00 2.44 2.21 1.73 1.54 1.54 1.45 1.42 1.41 1.14 1.09 1.06 1.02 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 P:x P:z P:x P:y P:z P:x P:y P:y P:z P:x P:z P:x P:x P:x P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 5 10 29 10 16 3 16 5 10 2 29 11 9 19 24 20 4 2 1 24 O O O O O O O O O O O O O O O O O O O O -6.275 2.00 144 A 6.77 6.36 6.32 6.09 3.89 3.86 3.65 3.61 3.11 3.07 2.65 2.59 2.54 2.52 2.39 2.34 2.06 1.87 1.80 1.76 1.70 1.65 1.61 1.45 1.45 1.35 1.24 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 1 1 1 P:z P:x P:x P:z P:y P:x P:z P:x P:y P:y P:y P:z P:x P:y P:x P:z P:z P:y P:z P:x P:x P:z P:y P:z P:z P:x P:x P:y P:x -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 16 16 12 5 11 3 1 1 5 6 26 25 13 12 28 9 19 23 27 5 4 12 2 10 14 2 11 25 31 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 -6.268 2.00 145 A 19.21 6.42 5.93 5.83 4.53 4.46 4.32 3.85 2.74 2.51 2.49 2.42 2.39 1.92 1.76 1.67 1.49 1.42 1.39 1.30 1.22 1.07 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 1 P:z P:y P:z P:y P:x P:z P:x P:x P:z P:y P:x P:y P:z P:y P:z P:z P:y P:x P:y P:y P:y P:z P:z P:x -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 8 9 10 6 6 19 13 9 5 4 8 1 16 21 7 21 14 19 13 5 17 31 9 10 O O O O O O O O O O O O O O O O O O O O O O O O -6.211 2.00 146 A 8.75 8.73 6.66 6.00 5.16 4.46 4.22 3.32 3.02 2.75 2.52 2.45 2.31 2.25 2.22 2.11 1.87 1.71 1.71 1.62 1.62 1.31 1.30 1.29 1.18 1.18 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 1 1 1 1 P:x P:y P:z P:x P:x P:z P:z P:y P:z P:x P:z P:z P:z P:y P:z P:z P:y P:x P:y P:y P:z P:x P:x P:y P:x P:y P:x P:z -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 9 6 1 29 4 9 29 3 2 3 4 19 11 23 3 5 9 1 26 8 6 11 31 29 5 4 23 8 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 -6.132 2.00 147 A 8.44 5.16 5.04 4.70 4.38 4.14 3.46 2.89 2.81 2.54 2.53 2.47 2.46 2.35 2.27 2.23 2.18 2.13 2.11 2.04 1.89 1.84 1.81 1.76 1.69 1.68 1.57 1.56 1.55 1.34 1.32 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 1 1 1 1 P:z P:x P:y P:z P:x P:z P:z P:x P:z P:z P:y P:z P:x P:z P:z P:z P:y P:y P:y P:x P:x P:z P:y P:y P:x P:y P:x P:z P:z P:z P:z P:x -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1 9 2 20 13 9 16 16 29 11 26 25 1 23 3 19 4 9 6 26 19 8 11 23 6 28 23 6 4 14 21 11 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 -6.070 2.00 148 A 20.18 15.98 10.22 6.27 4.08 3.56 2.84 2.69 2.69 2.55 2.48 2.45 1.82 1.64 1.40 1.28 1.27 1.16 1.12 1.08 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 P:x P:z P:x P:x P:y P:x P:z P:y P:y P:y P:y P:y P:z P:y P:x P:z P:z P:y P:x P:y P:z P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 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1 P:x P:x P:z P:z P:x P:y P:y P:z P:x P:x P:y P:x P:z P:x P:z P:z P:x P:z P:x P:z P:y P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 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 4 2 3 9 5 2 10 5 10 8 25 9 16 4 5 29 8 8 29 9 16 O O O O O O O O O O O O O O O O O O O O O O -5.904 2.00 151 A 16.12 14.20 8.17 6.49 5.04 4.31 4.14 3.41 3.25 2.82 1.95 1.94 1.86 1.77 1.76 1.69 1.69 1.56 1.36 1.30 1.28 1.25 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 P:x P:x P:z P:y P:y P:z P:x P:y P:z P:y P:y P:z P:y P:z P:y P:z P:x P:x P:x P:x P:y P:z P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1 2 20 3 8 2 9 1 4 4 29 5 9 8 5 9 3 25 5 10 16 11 17 O O O O O O O O O O O O O O O O O O O O O O O -5.717 2.00 152 A 26.17 13.01 8.66 8.36 6.71 5.52 4.80 3.50 3.35 2.94 2.82 2.28 1.94 1.53 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:x P:z P:z P:x P:x P:x P:z P:x P:z P:x P:y P:x -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 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 2 3 1 3 29 1 2 5 4 4 23 4 5 O O O O O O O O O O O O O O -1.726 0.00 153 A 15.27 12.24 7.79 7.38 5.69 5.51 4.07 3.64 2.82 1.75 1.74 1.74 1.73 1.65 1.55 1.48 1.28 1.28 1.26 1.18 1.05 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 D:z2 D:z2 D:xy D:yz D:xz P:x P:z P:z D:x2-y2 D:xy P:z P:y P:x D:xy D:z2 D:z2 D:yz P:y P:z D:yz P:x P:z -3.809 -3.809 -3.809 -3.809 -3.809 -9.877 -9.877 -9.877 -3.809 -3.809 -9.877 -9.877 -9.877 -3.809 4.032 4.032 -3.809 -9.877 -9.877 -3.809 -9.877 -9.877 1.00 1.00 1.00 1.00 1.00 1.33 1.33 1.33 1.00 1.00 1.33 1.33 1.33 1.00 0.00 0.00 1.00 1.33 1.33 1.00 1.33 1.33 34 32 34 34 34 18 18 11 34 32 16 25 24 36 32 34 35 11 25 32 11 30 Mo Mo Mo Mo Mo O O O Mo Mo O O O Mo Mo Mo Mo O O Mo O O -1.558 0.00 154 A 17.30 12.36 6.81 3.92 3.91 3.71 3.47 2.28 2.15 1.95 1.87 1.77 1.65 1.63 1.61 1.47 1.21 1.14 1.14 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 D:z2 D:yz D:xy D:xy D:z2 P:z P:z D:z2 P:x P:z D:yz D:xy P:x P:z D:yz D:yz P:x D:z2 D:xz -3.809 -3.809 -3.809 -3.809 -3.809 -9.877 -9.877 4.032 -9.877 -9.877 -3.809 -3.809 -9.877 -9.877 4.032 -3.809 -9.877 -3.809 -3.809 1.00 1.00 1.00 1.00 1.00 1.33 1.33 0.00 1.33 1.33 1.00 1.00 1.33 1.33 0.00 1.00 1.33 1.00 1.00 32 34 36 32 34 11 25 32 31 16 32 35 16 10 34 36 18 36 32 Mo Mo Mo Mo Mo O O Mo O O Mo Mo O O Mo Mo O Mo Mo -1.450 0.00 155 A 13.91 7.75 6.75 6.47 6.46 5.14 4.28 3.65 3.21 3.18 3.01 2.29 1.94 1.71 1.60 1.59 1.45 1.19 1.06 1.04 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 D:yz D:xy P:y D:z2 D:xy D:z2 D:xz P:x D:yz D:x2-y2 D:x2-y2 P:x D:yz P:y P:z D:x2-y2 D:yz P:x P:z P:z -3.809 -3.809 -9.877 -3.809 -3.809 -3.809 -3.809 -9.877 -3.809 -3.809 -3.809 -9.877 4.032 -9.877 -9.877 -3.809 -3.809 -9.877 -9.877 -9.877 1.00 1.00 1.33 1.00 1.00 1.00 1.00 1.33 1.00 1.00 1.00 1.33 0.00 1.33 1.33 1.00 1.00 1.33 1.33 1.33 32 32 11 32 36 35 32 15 36 36 32 11 32 10 5 35 38 23 28 11 Mo Mo O Mo Mo Mo Mo O Mo Mo Mo O Mo O O Mo Mo O O O -1.361 0.00 156 A 14.64 10.29 6.57 6.41 4.78 4.32 4.01 3.08 3.06 2.89 2.35 2.28 2.24 2.13 1.94 1.82 1.50 1.43 1.26 1.18 1.14 1.14 1.05 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 D:yz D:x2-y2 D:xz D:z2 P:z P:z D:x2-y2 D:z2 D:z2 P:x D:yz P:x D:x2-y2 P:y P:y D:yz P:y D:z2 P:z D:x2-y2 D:x2-y2 P:z D:z2 -3.809 -3.809 -3.809 -3.809 -9.877 -9.877 -3.809 -3.809 -3.809 -9.877 -3.809 -9.877 4.032 -9.877 -9.877 4.032 -9.877 -3.809 -9.877 -3.809 -3.809 -9.877 4.032 1.00 1.00 1.00 1.00 1.33 1.33 1.00 1.00 1.00 1.33 1.00 1.33 0.00 1.33 1.33 0.00 1.33 1.00 1.33 1.00 1.00 1.33 0.00 34 34 34 34 18 25 32 35 32 18 35 24 34 18 24 34 25 36 22 36 35 11 34 Mo Mo Mo Mo O O Mo Mo Mo O Mo O Mo O O Mo O Mo O Mo Mo O Mo -1.271 0.00 157 A 18.64 8.48 6.56 6.34 5.19 4.18 3.76 3.68 2.93 2.39 2.38 2.15 2.07 1.70 1.59 1.52 1.33 1.32 1.24 1.19 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 D:z2 D:yz D:x2-y2 D:xy P:x D:x2-y2 D:yz P:z P:z P:z D:z2 P:x P:x P:z D:z2 D:yz D:x2-y2 P:x P:x P:z P:y -3.809 -3.809 -3.809 -3.809 -9.877 -3.809 -3.809 -9.877 -9.877 -9.877 -3.809 -9.877 -9.877 -9.877 4.032 -3.809 -3.809 -9.877 -9.877 -9.877 -9.877 1.00 1.00 1.00 1.00 1.33 1.00 1.00 1.33 1.33 1.33 1.00 1.33 1.33 1.33 0.00 1.00 1.00 1.33 1.33 1.33 1.33 35 34 35 36 15 36 36 17 28 25 36 27 17 22 35 35 34 22 23 16 18 Mo Mo Mo Mo O Mo Mo O O O Mo O O O Mo Mo Mo O O O O -1.152 0.00 158 A 15.84 11.74 5.33 5.04 4.74 2.95 2.89 2.45 2.43 2.42 1.76 1.70 1.62 1.60 1.59 1.52 1.38 1.37 1.35 1.33 1.07 1.03 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 D:yz D:xy P:z P:x D:xy D:xz D:yz D:yz D:z2 D:yz P:y P:z P:x D:xy D:xy D:yz D:xz P:y D:xy D:x2-y2 D:xy D:yz -3.809 -3.809 -9.877 -9.877 -3.809 -3.809 -3.809 -3.809 -3.809 4.032 -9.877 -9.877 -9.877 -3.809 4.032 -3.809 -3.809 -9.877 -3.809 -3.809 -3.809 -3.809 1.00 1.00 1.33 1.33 1.00 1.00 1.00 1.00 1.00 0.00 1.33 1.33 1.33 1.00 0.00 1.00 1.00 1.33 1.00 1.00 1.00 1.00 35 36 22 31 32 36 34 32 32 35 11 1 17 34 36 33 33 18 38 36 35 36 Mo Mo O O Mo Mo Mo Mo Mo Mo O O O Mo Mo Mo Mo O Mo Mo Mo Mo -1.098 0.00 159 A 13.81 11.75 8.94 7.57 6.23 4.31 4.04 3.24 2.74 2.63 2.14 2.07 1.83 1.57 1.56 1.52 1.43 1.06 1.03 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 1 1 D:x2-y2 D:yz D:xy D:xz P:x P:x P:z D:z2 P:x D:z2 D:xy D:x2-y2 D:yz D:xy P:y D:xz P:y D:z2 D:yz -3.809 -3.809 -3.809 -3.809 -9.877 -9.877 -9.877 -3.809 -9.877 -3.809 -3.809 4.032 4.032 4.032 -9.877 4.032 -9.877 -3.809 -3.809 1.00 1.00 1.00 1.00 1.33 1.33 1.33 1.00 1.33 1.00 1.00 0.00 0.00 0.00 1.33 0.00 1.33 1.00 1.00 36 35 35 36 31 15 22 36 22 32 36 36 35 35 28 36 15 38 34 Mo Mo Mo Mo O O O Mo O Mo Mo Mo Mo Mo O Mo O Mo Mo -0.971 0.00 160 A 6.92 6.73 5.82 5.39 4.42 4.19 3.47 3.45 3.16 2.78 2.53 2.42 2.15 1.97 1.82 1.79 1.70 1.69 1.51 1.51 1.48 1.38 1.35 1.26 1.14 1.10 1.07 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 D:yz D:xy D:z2 D:xz D:xy P:z D:xz D:z2 P:z D:xy P:x D:x2-y2 D:z2 D:x2-y2 P:x P:y D:xz P:x P:x D:yz D:yz P:y D:x2-y2 D:xy P:z D:z2 P:x D:x2-y2 -3.809 -3.809 -3.809 -3.809 -3.809 -9.877 -3.809 -3.809 -9.877 -3.809 -9.877 -3.809 -3.809 -3.809 -9.877 -9.877 -3.809 -9.877 -9.877 4.032 -3.809 -9.877 -3.809 4.032 -9.877 4.032 -9.877 -3.809 1.00 1.00 1.00 1.00 1.00 1.33 1.00 1.00 1.33 1.00 1.33 1.00 1.00 1.00 1.33 1.33 1.00 1.33 1.33 0.00 1.00 1.33 1.00 0.00 1.33 0.00 1.33 1.00 33 35 36 33 38 14 36 35 17 34 31 33 33 36 15 8 38 21 22 33 35 21 34 35 21 36 20 32 Mo Mo Mo Mo Mo O Mo Mo O Mo O Mo Mo Mo O O Mo O O Mo Mo O Mo Mo O Mo O Mo -0.951 0.00 161 A 11.35 5.88 5.68 5.67 5.38 4.87 3.41 3.28 3.17 2.15 1.90 1.88 1.76 1.65 1.54 1.52 1.51 1.43 1.41 1.37 1.34 1.31 1.23 1.21 1.15 1.14 1.11 1.09 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 D:z2 D:xy D:xy D:yz D:xz P:z P:z D:yz D:xy P:y D:x2-y2 D:x2-y2 P:z P:x D:yz P:y D:z2 P:x D:xy P:x D:z2 D:xz D:xz D:yz P:z P:y D:yz D:x2-y2 D:yz -3.809 -3.809 -3.809 -3.809 -3.809 -9.877 -9.877 -3.809 -3.809 -9.877 -3.809 -3.809 -9.877 -9.877 -3.809 -9.877 4.032 -9.877 -3.809 -9.877 -3.809 -3.809 -3.809 -3.809 -9.877 -9.877 -3.809 -3.809 4.032 1.00 1.00 1.00 1.00 1.00 1.33 1.33 1.00 1.00 1.33 1.00 1.00 1.33 1.33 1.00 1.33 0.00 1.33 1.00 1.33 1.00 1.00 1.00 1.00 1.33 1.33 1.00 1.00 0.00 35 36 32 33 33 17 14 32 35 21 38 36 20 15 38 11 35 17 38 20 38 35 32 36 1 8 35 35 33 Mo Mo Mo Mo Mo O O Mo Mo O Mo Mo O O Mo O Mo O Mo O Mo Mo Mo Mo O O Mo Mo Mo -0.831 0.00 162 A 27.17 7.95 7.85 4.86 4.85 3.49 2.41 2.24 1.97 1.72 1.66 1.64 1.53 1.31 1.28 1.19 1.16 1.07 1.01 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 D:z2 D:xy P:z P:z D:yz D:z2 D:xy P:y D:xy P:x D:z2 P:y D:xy D:xz P:y D:xz P:x P:x D:xy -3.809 -3.809 -9.877 -9.877 -3.809 4.032 -3.809 -9.877 -3.809 -9.877 -3.809 -9.877 4.032 -3.809 -9.877 -3.809 -9.877 -9.877 -3.809 1.00 1.00 1.33 1.33 1.00 0.00 1.00 1.33 1.00 1.33 1.00 1.33 0.00 1.00 1.33 1.00 1.33 1.33 1.00 33 33 21 19 38 33 35 6 38 21 36 21 33 38 14 35 13 19 34 Mo Mo O O Mo Mo Mo O Mo O Mo O Mo Mo O Mo O O Mo -0.776 0.00 163 A 7.83 6.27 4.80 4.29 4.00 3.46 3.13 2.94 2.93 2.53 2.48 1.85 1.79 1.79 1.71 1.69 1.56 1.56 1.42 1.40 1.31 1.27 1.14 1.14 1.12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 D:xz D:xy D:xy D:yz D:xy P:z D:z2 D:x2-y2 D:yz P:x D:x2-y2 D:xz P:y P:x D:xz D:z2 P:y P:x P:x D:xy P:y P:y D:x2-y2 P:z D:yz -3.809 -3.809 -3.809 -3.809 -3.809 -9.877 -3.809 -3.809 -3.809 -9.877 -3.809 -3.809 -9.877 -9.877 4.032 -3.809 -9.877 -9.877 -9.877 -3.809 -9.877 -9.877 -3.809 -9.877 -3.809 1.00 1.00 1.00 1.00 1.00 1.33 1.00 1.00 1.00 1.33 1.00 1.00 1.33 1.33 0.00 1.00 1.33 1.33 1.33 1.00 1.33 1.33 1.00 1.33 1.00 33 34 33 33 35 14 36 35 35 19 36 35 21 22 33 33 18 17 25 36 17 31 37 21 36 Mo Mo Mo Mo Mo O Mo Mo Mo O Mo Mo O O Mo Mo O O O Mo O O Mo O Mo -0.594 0.00 164 A 15.95 8.71 3.98 3.81 3.18 3.18 3.02 2.92 2.78 2.59 2.37 2.23 2.19 2.12 2.12 1.82 1.78 1.57 1.53 1.37 1.36 1.34 1.33 1.07 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 D:x2-y2 D:xz P:y D:xy P:x D:z2 P:z D:xy D:z2 D:xy D:x2-y2 P:y P:z D:x2-y2 D:yz D:x2-y2 D:yz D:xz P:x P:x P:x P:y D:xz P:z -3.809 -3.809 -9.877 -3.809 -9.877 -3.809 -9.877 -3.809 -3.809 -3.809 4.032 -9.877 -9.877 -3.809 -3.809 -3.809 -3.809 4.032 -9.877 -9.877 -9.877 -9.877 -3.809 -9.877 1.00 1.00 1.33 1.00 1.33 1.00 1.33 1.00 1.00 1.00 0.00 1.33 1.33 1.00 1.00 1.00 1.00 0.00 1.33 1.33 1.33 1.33 1.00 1.33 33 33 14 37 19 33 19 35 38 33 33 13 14 35 35 38 38 33 14 22 4 17 35 13 Mo Mo O Mo O Mo O Mo Mo Mo Mo O O Mo Mo Mo Mo Mo O O O O Mo O -0.536 0.00 165 A 11.39 7.36 6.90 6.04 4.10 4.07 3.22 2.97 2.85 2.38 2.29 2.13 2.12 1.97 1.69 1.58 1.53 1.51 1.44 1.42 1.20 1.17 1.01 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 D:xy D:z2 D:x2-y2 D:xy P:x D:xz D:z2 P:y D:z2 P:x D:z2 P:y D:z2 P:x P:y D:x2-y2 P:y D:x2-y2 P:y D:x2-y2 D:xy P:x D:x2-y2 -3.809 -3.809 -3.809 -3.809 -9.877 -3.809 -3.809 -9.877 -3.809 -9.877 -3.809 -9.877 4.032 -9.877 -9.877 -3.809 -9.877 -3.809 -9.877 -3.809 4.032 -9.877 -3.809 1.00 1.00 1.00 1.00 1.33 1.00 1.00 1.33 1.00 1.33 1.00 1.33 0.00 1.33 1.33 1.00 1.33 1.00 1.33 1.00 0.00 1.33 1.00 34 36 37 37 4 37 37 18 38 2 33 25 36 3 31 33 15 36 16 34 34 25 38 Mo Mo Mo Mo O Mo Mo O Mo O Mo O Mo O O Mo O Mo O Mo Mo O Mo -0.434 0.00 166 A 9.12 8.45 7.20 4.55 4.05 3.67 2.85 2.75 2.59 2.41 2.29 2.24 2.09 1.91 1.88 1.86 1.78 1.58 1.51 1.31 1.17 1.16 1.16 1.15 1.12 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 D:xy D:xy D:z2 D:xy D:x2-y2 D:xz D:z2 P:x D:xz P:y P:y D:yz P:z D:xy D:yz P:y P:y D:xy D:x2-y2 P:z P:y D:x2-y2 P:z P:x P:y P:x -3.809 -3.809 -3.809 -3.809 -3.809 -3.809 -3.809 -9.877 -3.809 -9.877 -9.877 -3.809 -9.877 4.032 -3.809 -9.877 -9.877 -3.809 -3.809 -9.877 -9.877 -3.809 -9.877 -9.877 -9.877 -9.877 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.33 1.00 1.33 1.33 1.00 1.33 0.00 1.00 1.33 1.33 1.00 1.00 1.33 1.33 1.00 1.33 1.33 1.33 1.33 34 38 33 37 33 38 37 9 33 6 18 38 19 38 35 8 25 32 35 8 2 38 21 4 16 25 Mo Mo Mo Mo Mo Mo Mo O Mo O O Mo O Mo Mo O O Mo Mo O O Mo O O O O -0.344 0.00 167 A 23.49 7.88 7.18 4.52 4.46 3.98 3.09 2.49 2.38 2.02 1.50 1.48 1.46 1.44 1.32 1.20 1.19 1.12 1.03 1 1 1 1 2 1 1 2 1 1 1 3 1 1 1 1 2 1 1 D:xy P:y D:x2-y2 P:x D:xy D:yz D:xy D:x2-y2 D:xz D:yz P:x S D:z2 P:y P:x D:xz D:yz P:y D:x2-y2 -3.809 -9.877 -3.809 -9.877 4.032 -3.809 -3.809 4.032 -3.809 -3.809 -9.877 1.117 -3.809 -9.877 -9.877 -3.809 4.032 -9.877 -3.809 1.00 1.33 1.00 1.33 0.00 1.00 1.00 0.00 1.00 1.00 1.33 0.00 1.00 1.33 1.33 1.00 0.00 1.33 1.00 38 8 33 9 38 33 37 33 37 38 4 38 36 14 21 34 33 21 38 Mo O Mo O Mo Mo Mo Mo Mo Mo O Mo Mo O O Mo Mo O Mo -0.248 0.00 168 A 13.21 5.94 4.17 3.76 3.66 3.60 3.42 2.97 2.49 2.43 2.38 2.09 1.79 1.75 1.67 1.49 1.48 1.42 1.32 1.29 1.27 1.24 1.23 1.05 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 D:x2-y2 D:xy D:xy D:yz D:yz D:z2 P:x D:yz D:x2-y2 D:x2-y2 P:y D:xy P:x P:y D:x2-y2 P:y P:z S P:z P:y P:y P:y P:x P:y -3.809 -3.809 -3.809 -3.809 -3.809 -3.809 -9.877 -3.809 4.032 -3.809 -9.877 -3.809 -9.877 -9.877 -3.809 -9.877 -9.877 -4.066 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.00 1.00 1.00 1.00 1.00 1.00 1.33 1.00 0.00 1.00 1.33 1.00 1.33 1.33 1.00 1.33 1.33 1.00 1.33 1.33 1.33 1.33 1.33 1.33 37 34 35 37 35 36 3 38 37 35 2 37 22 6 38 18 4 35 22 25 17 3 17 15 Mo Mo Mo Mo Mo Mo O Mo Mo Mo O Mo O O Mo O O Mo O O O O O O -0.209 0.00 169 A 12.18 8.73 8.11 4.33 3.33 3.12 3.10 2.86 2.47 2.33 2.24 2.06 1.74 1.55 1.34 1.28 1.27 1.23 1.17 1.11 1.09 1.06 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 2 1 1 1 1 D:x2-y2 D:x2-y2 D:z2 D:xz D:z2 P:x D:z2 D:x2-y2 P:x P:z P:x D:yz D:xz D:yz D:x2-y2 P:z D:xz S D:x2-y2 D:yz P:y P:y P:z -3.809 -3.809 -3.809 -3.809 -3.809 -9.877 -3.809 -3.809 -9.877 -9.877 -9.877 -3.809 -3.809 -3.809 -3.809 -9.877 -3.809 1.117 4.032 -3.809 -9.877 -9.877 -9.877 1.00 1.00 1.00 1.00 1.00 1.33 1.00 1.00 1.33 1.33 1.33 1.00 1.00 1.00 1.00 1.33 1.00 0.00 0.00 1.00 1.33 1.33 1.33 37 32 38 38 36 3 37 33 6 8 2 34 32 33 36 16 33 34 37 37 31 3 9 Mo Mo Mo Mo Mo O Mo Mo O O O Mo Mo Mo Mo O Mo Mo Mo Mo O O O -0.124 0.00 170 A 14.07 7.50 7.02 5.30 5.15 3.79 3.79 3.14 2.49 2.42 2.22 2.16 2.04 1.92 1.73 1.44 1.42 1.38 1.17 1.13 1.09 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 D:z2 D:yz D:xz D:x2-y2 D:xy D:z2 P:z P:x P:x D:yz D:z2 P:y P:z P:y D:xz P:z P:y P:x P:x D:z2 P:y -3.809 -3.809 -3.809 -3.809 -3.809 -3.809 -9.877 -9.877 -9.877 -3.809 4.032 -9.877 -9.877 -9.877 4.032 -9.877 -9.877 -9.877 -9.877 -3.809 -9.877 1.00 1.00 1.00 1.00 1.00 1.00 1.33 1.33 1.33 1.00 0.00 1.33 1.33 1.33 0.00 1.33 1.33 1.33 1.33 1.00 1.33 37 38 38 38 37 36 8 6 2 32 37 6 5 2 38 4 4 4 10 38 20 Mo Mo Mo Mo Mo Mo O O O Mo Mo O O O Mo O O O O Mo O -0.106 0.00 171 A 12.90 11.36 7.19 4.83 4.21 4.04 3.64 3.13 3.09 3.04 2.42 2.41 2.15 1.63 1.28 1.25 1.03 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 D:z2 D:xz P:z D:x2-y2 D:xz D:xy P:x D:yz P:x 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9 35 36 34 36 36 37 16 5 32 4 20 37 22 16 38 Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo O Mo O Mo Mo Mo Mo Mo Mo O O Mo O O Mo O O Mo 0.379 0.00 174 A 19.14 13.03 11.54 10.81 9.47 8.19 6.08 3.03 -2.83 2.78 2.55 2.53 -2.35 2.07 1.91 -1.69 -1.42 -1.39 -1.30 1.21 1.15 -1.10 1.09 -1.08 3 3 3 3 3 3 2 2 2 3 1 1 2 2 1 2 2 2 2 2 2 1 2 2 S S S S S S S S S S D:xy D:x2-y2 S S D:xz S S S S S S S S S 1.117 1.117 1.117 1.117 1.117 1.117 -4.066 -4.066 -4.066 1.117 -3.809 -3.809 -4.066 -4.066 -3.809 2.836 2.836 2.836 2.836 2.836 -4.066 -6.641 -4.066 2.836 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 1.00 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 33 35 36 38 32 34 33 36 34 37 32 32 37 35 34 46 41 48 39 50 32 46 38 42 Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo H H H H H Mo H Mo H 0.651 0.00 175 A 38.27 25.66 6.92 4.98 3.57 3.31 3.06 2.61 -2.05 1.88 1.84 1.67 -1.62 -1.58 1.56 -1.50 -1.49 1.48 1.38 3 2 3 3 1 1 3 2 2 1 2 1 2 2 1 2 2 1 1 S S S S D:xy D:yz S S S D:z2 S D:xz P:y S 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10 37 Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo O Mo Mo Mo Mo H Mo H Mo O Mo 0.741 0.00 177 A 27.03 19.44 11.00 9.63 8.32 3.45 3.36 2.98 2.93 2.69 2.43 2.17 -2.11 -1.84 -1.83 -1.67 1.65 1.58 1.48 -1.39 -1.26 -1.26 -1.21 1.15 1.11 1.03 3 2 3 2 3 2 2 3 1 1 1 1 2 2 2 3 3 1 1 2 2 2 2 1 1 2 S S S S S S S S D:yz D:x2-y2 D:xz D:z2 S P:x P:x S S D:xy D:x2-y2 S S P:z D:xz D:x2-y2 P:x S 1.117 -4.066 1.117 -4.066 1.117 -4.066 -4.066 1.117 -3.809 -3.809 -3.809 -3.809 -4.066 -0.074 -0.074 1.117 1.117 -3.809 -3.809 2.836 2.836 -0.074 4.032 -3.809 -9.877 -4.066 0.00 1.00 0.00 1.00 0.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 1.33 1.00 37 37 38 38 34 36 34 36 32 32 34 34 35 38 37 32 35 32 35 41 40 37 32 38 5 32 Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo H H Mo Mo Mo O Mo 0.866 0.00 178 A 25.73 22.88 8.70 6.10 5.92 5.24 4.33 3.53 3.32 2.87 -2.14 2.13 2.13 2.08 -1.90 1.90 -1.72 -1.66 1.51 -1.33 -1.20 1.07 3 2 3 2 3 1 2 1 3 3 2 2 1 1 2 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38 38 36 34 35 33 35 34 33 35 37 32 37 34 37 38 34 33 34 50 36 15 Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo H Mo O 1.194 0.00 180 A 22.46 13.01 12.96 12.37 12.25 10.36 8.40 5.40 -3.43 -3.15 2.25 -2.18 -1.67 -1.63 1.62 1.38 -1.34 -1.29 -1.14 1.10 1.09 -1.07 1.04 2 3 2 2 3 3 2 3 2 2 1 2 2 2 1 1 2 2 2 1 1 2 3 S S S S S S S S P:x D:xz D:xz P:z P:x P:x D:yz D:xy P:z P:y S D:xz D:xz P:y S -4.066 1.117 -4.066 -4.066 1.117 1.117 -4.066 1.117 -0.074 4.032 -3.809 -0.074 -0.074 -0.074 -3.809 -3.809 -0.074 -0.074 2.836 -3.809 -3.809 -0.074 1.117 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 1.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 34 32 37 32 38 34 38 37 34 32 35 37 37 33 38 33 34 37 49 37 36 34 35 Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo H Mo Mo Mo Mo 1.353 0.00 181 A 16.74 15.28 13.94 10.85 8.78 -6.45 5.89 4.76 3.86 3.59 -3.30 2.53 2.40 2.03 1.94 1.89 -1.79 -1.72 1.65 -1.64 -1.59 1.55 1.22 -1.21 1.21 1.21 -1.20 1.13 -1.06 1.03 2 2 3 2 3 2 3 3 2 1 2 1 1 1 2 2 2 2 1 2 2 1 1 2 1 1 1 2 3 2 S S S S S P:y S S S D:xz P:y D:z2 D:x2-y2 D:xz S S S D:xz D:xz S P:z S P:z D:x2-y2 S D:yz S S S S -4.066 -4.066 1.117 -4.066 1.117 -0.074 1.117 1.117 -4.066 -3.809 -0.074 -3.809 -3.809 -3.809 -4.066 2.836 2.836 4.032 -3.809 -4.066 -0.074 -6.641 -9.877 4.032 -6.641 -3.809 -6.641 2.836 1.117 -4.066 1.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 1.33 0.00 1.00 1.00 1.00 0.00 0.00 1.00 32 38 32 36 37 36 36 38 37 35 38 34 36 34 34 43 44 32 36 35 33 43 24 32 40 33 44 40 34 33 Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo H H Mo Mo Mo Mo H O Mo H Mo H H Mo Mo 1.398 0.00 182 A 20.00 10.94 9.44 6.42 5.51 4.99 4.86 4.42 4.41 3.83 3.20 3.19 -2.59 -2.33 2.24 -2.17 1.82 -1.60 -1.56 1.55 1.45 1.42 1.33 -1.22 1.21 1.15 1.00 3 2 2 1 3 3 3 1 2 2 2 1 2 2 1 2 2 2 2 2 2 2 1 2 3 2 1 S S S D:z2 S S S D:xz S S S P:z S P:z S P:x S P:x P:x S S S S P:y S S S 1.117 -4.066 -4.066 -3.809 1.117 1.117 1.117 -3.809 -4.066 -4.066 -4.066 -9.877 2.836 -0.074 -6.641 -0.074 2.836 -0.074 -0.074 2.836 2.836 2.836 -6.641 -0.074 1.117 2.836 -6.641 0.00 1.00 1.00 1.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 1.33 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 34 34 35 34 32 35 36 34 36 37 32 24 50 35 46 34 46 37 38 47 48 43 47 34 37 39 48 Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo O H Mo H Mo H Mo Mo H H H H Mo Mo H H 1.711 0.00 183 A 12.98 9.75 9.27 8.91 8.73 7.53 -6.59 6.19 5.81 5.47 5.24 4.95 4.66 4.62 4.20 -4.13 4.07 -3.87 3.30 3.13 -3.02 2.87 2.87 -2.84 -2.54 2.32 2.22 -2.06 -2.05 2.00 1.72 1.59 1.35 -1.34 1.29 -1.27 1.12 -1.12 1.10 -1.02 2 2 2 1 2 2 2 1 1 3 2 2 1 1 2 2 2 2 1 1 2 1 2 2 2 1 1 2 3 1 2 1 2 2 2 2 1 2 1 3 S S S S S S P:z S S S S S S S S P:x S P:z S S P:x S S P:x P:y S D:yz P:z S D:xz S D:xz S P:z S P:z D:xz P:z P:z S 2.836 2.836 2.836 -6.641 2.836 2.836 -0.074 -6.641 -6.641 1.117 2.836 2.836 -6.641 -6.641 2.836 -0.074 -4.066 -0.074 -6.641 -6.641 -0.074 -6.641 2.836 -0.074 -0.074 -6.641 -3.809 -0.074 1.117 -3.809 2.836 -3.809 2.836 10.312 2.836 -0.074 -3.809 -0.074 -9.877 1.117 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 1.33 0.00 48 41 49 48 45 46 32 41 45 34 39 42 49 46 50 36 34 34 39 50 35 42 40 32 33 40 33 35 32 34 44 33 43 12 47 36 38 37 6 33 H H H H H H Mo H H Mo H H H H H Mo Mo Mo H H Mo H H Mo Mo H Mo Mo Mo Mo H Mo H O H Mo Mo Mo O Mo 1.842 0.00 184 A 9.03 8.88 6.82 5.50 5.33 5.32 5.03 4.98 3.61 2.65 2.64 -2.59 2.21 1.95 1.85 1.74 -1.61 1.60 1.56 1.45 1.33 1.19 1.18 1.16 1.09 1.01 1 2 1 3 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 3 2 1 1 D:xz S D:xy S D:xz P:z D:z2 D:yz D:xz P:x D:xz P:y P:x D:x2-y2 P:y P:z S D:x2-y2 D:yz D:z2 D:xz D:z2 S P:z D:xy P:y -3.809 -4.066 -3.809 1.117 -3.809 -9.877 -3.809 -3.809 -3.809 -9.877 -3.809 -0.074 -9.877 -3.809 -9.877 -9.877 -4.066 -3.809 -3.809 -3.809 -3.809 -3.809 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0.00 186 A 15.89 11.52 10.13 5.56 4.54 4.47 4.37 3.82 3.78 3.71 2.36 2.32 2.20 1.96 1.78 -1.44 1.38 1.14 1.13 -1.12 1.05 1.03 -1.01 1.01 1.01 1 1 1 2 1 3 1 1 1 1 1 2 1 2 1 2 2 1 1 2 1 2 2 1 2 D:xy S D:x2-y2 S P:y S D:yz P:x P:y D:xz D:z2 S D:xz S S S S P:y S P:x P:z S P:x D:xz P:y -3.809 -6.641 -3.809 2.836 -9.877 1.117 -3.809 -9.877 -9.877 -3.809 -3.809 -4.066 -3.809 2.836 -6.641 -4.066 2.836 -9.877 -6.641 -0.074 -9.877 2.836 -0.074 -3.809 -0.074 1.00 1.00 1.00 0.00 1.33 0.00 1.00 1.33 1.33 1.00 1.00 1.00 1.00 0.00 1.00 1.00 0.00 1.33 1.00 0.00 1.33 0.00 0.00 1.00 0.00 33 43 33 43 19 38 33 14 14 34 33 34 38 42 42 32 48 21 48 36 6 41 38 32 33 Mo H Mo H O Mo Mo O O Mo Mo Mo Mo H H Mo H O H Mo O H Mo Mo Mo 2.154 0.00 187 A 10.92 10.76 7.17 4.24 4.10 4.00 3.58 2.97 2.77 2.55 2.35 2.07 1.92 1.91 1.76 1.54 1.48 1.45 -1.39 1.38 1.37 -1.35 -1.31 1.21 1.14 1.11 -1.10 1.10 1.07 1.04 1 1 1 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 2 2 2 1 2 1 3 1 1 1 D:xz D:xz S S S D:x2-y2 P:x S S S D:xy D:xz D:xz D:z2 S P:z P:x D:x2-y2 P:x P:y P:x P:z S P:y S P:z S P:z P:z S -3.809 -3.809 -6.641 2.836 -4.066 -3.809 -9.877 -4.066 2.836 -6.641 -3.809 -3.809 -3.809 -3.809 -6.641 -9.877 -9.877 -3.809 -0.074 -9.877 -0.074 -0.074 -4.066 -9.877 2.836 -9.877 1.117 -9.877 -9.877 -6.641 1.00 1.00 1.00 0.00 1.00 1.00 1.33 1.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 1.33 1.33 1.00 0.00 1.33 0.00 0.00 1.00 1.33 0.00 1.33 0.00 1.33 1.33 1.00 36 32 42 42 32 36 11 34 44 44 33 34 35 32 40 12 23 35 37 1 32 35 38 20 40 23 34 11 26 50 Mo Mo H H Mo Mo O Mo H H Mo Mo Mo Mo H O O Mo Mo O Mo Mo Mo O H O Mo O O H 2.338 0.00 188 A 21.06 19.61 18.83 17.46 8.63 -7.32 6.74 5.04 4.39 -3.43 -3.25 3.06 -2.92 2.75 -2.46 -2.22 1.94 -1.92 -1.89 1.81 -1.70 1.70 1.65 -1.61 -1.59 -1.54 -1.52 1.52 1.52 1.50 1.48 -1.46 1.45 1.39 1.35 1.35 -1.34 1.29 -1.18 1.16 1.13 -1.07 1.02 -1.02 1 3 2 2 1 2 2 1 2 2 2 1 2 1 2 2 1 2 2 3 2 1 2 2 1 3 2 1 2 1 1 2 1 1 1 2 2 1 2 2 2 1 2 2 S S S S D:xz P:z S S S P:y D:xz D:yz P:x S S S P:z P:x S S S D:xy S P:y S S P:z D:z2 S D:xy P:x P:z D:xy P:x S P:x P:y D:xz D:xy S D:xz S D:z2 S -6.641 1.117 2.836 -4.066 -3.809 -0.074 2.836 -6.641 2.836 -0.074 4.032 -3.809 -0.074 -6.641 -4.066 2.836 -9.877 -0.074 2.836 1.117 -4.066 -3.809 2.836 -0.074 -6.641 1.117 10.312 -3.809 2.836 -3.809 -9.877 -0.074 -3.809 -9.877 -6.641 -0.074 -0.074 -3.809 4.032 2.836 4.032 -6.641 4.032 -4.066 1.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 1.33 0.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 1.33 0.00 1.00 1.33 1.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 43 32 43 32 32 33 46 46 39 33 32 37 37 39 37 49 11 36 50 38 38 37 42 38 49 37 13 33 44 32 5 35 33 11 41 38 37 34 38 41 37 47 34 34 H Mo H Mo Mo Mo H H H Mo Mo Mo Mo H Mo H O Mo H Mo Mo Mo H Mo H Mo O Mo H Mo O Mo Mo O H Mo Mo Mo Mo H Mo H Mo Mo 2.453 0.00 189 A 12.53 8.98 8.75 7.74 6.22 6.14 2.69 2.58 2.34 2.16 2.15 2.05 1.80 1.78 1.70 1.55 1.49 1.49 1.48 1.38 -1.16 1.16 1.15 -1.12 1.05 -1.04 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 2 2 D:xz D:yz D:z2 D:xz D:x2-y2 P:x P:x P:z S S D:xy S P:y S P:y P:x P:z D:yz P:z P:z S D:x2-y2 P:z P:z S P:z -3.809 -3.809 -3.809 -3.809 -3.809 -9.877 -9.877 -9.877 2.836 -6.641 -3.809 -6.641 -9.877 2.836 -9.877 -9.877 -9.877 -3.809 -9.877 -9.877 -4.066 -3.809 -9.877 10.312 2.836 -0.074 1.00 1.00 1.00 1.00 1.00 1.33 1.33 1.33 0.00 1.00 1.00 1.00 1.33 0.00 1.33 1.33 1.33 1.00 1.33 1.33 1.00 1.00 1.33 0.00 0.00 0.00 38 33 38 33 38 8 6 6 40 39 38 40 10 39 19 21 21 36 7 13 34 33 9 7 41 35 Mo Mo Mo Mo Mo O O O H H Mo H O H O O O Mo O O Mo Mo O O H Mo 2.572 0.00 190 A 24.83 23.73 9.57 8.35 7.50 6.54 -5.65 4.81 4.21 -4.14 -3.44 3.39 3.17 2.96 -2.72 -2.66 -2.56 -2.33 -2.26 2.25 2.20 -2.03 -1.94 1.88 -1.70 -1.69 1.67 1.50 1.46 -1.46 1.43 -1.38 1.37 1.32 1.31 1.30 1.27 1.26 -1.20 1.12 1.10 -1.06 1.03 3 2 1 1 2 2 2 1 1 2 2 1 1 1 2 3 2 2 2 2 1 2 2 1 2 2 1 1 2 2 2 3 1 1 1 1 1 1 3 2 1 2 1 S S S D:xz S S S S D:yz S D:xz S D:xz D:x2-y2 P:y S P:z D:z2 P:x S P:z P:x P:x D:xy P:x S D:z2 D:z2 S S D:yz S P:z S D:x2-y2 P:x D:x2-y2 D:xy S D:xz D:xz S D:xz 1.117 -4.066 -6.641 -3.809 2.836 2.836 -4.066 -6.641 -3.809 -4.066 4.032 -6.641 -3.809 -3.809 -0.074 1.117 -0.074 4.032 -0.074 2.836 -9.877 -0.074 -0.074 -3.809 -0.074 -4.066 -3.809 -3.809 2.836 -4.066 4.032 1.117 -9.877 -6.641 -3.809 -9.877 -3.809 -3.809 1.117 4.032 -3.809 -4.066 -3.809 0.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 0.00 1.00 0.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 1.33 1.00 1.00 1.33 1.00 1.00 0.00 0.00 1.00 1.00 1.00 32 32 43 32 43 41 37 41 37 36 32 42 37 32 36 38 33 32 36 48 11 35 38 35 37 35 38 32 42 34 34 36 12 48 34 11 35 36 34 37 36 38 38 Mo Mo H Mo H H Mo H Mo Mo Mo H Mo Mo Mo Mo Mo Mo Mo H O Mo Mo Mo Mo Mo Mo Mo H Mo Mo Mo O H Mo O Mo Mo Mo Mo Mo Mo Mo 2.712 0.00 191 A 11.21 10.63 9.60 7.68 6.98 5.78 5.39 4.90 4.62 4.22 -3.98 3.85 -3.38 3.23 2.76 -2.55 2.55 2.50 2.08 2.04 1.87 1.78 -1.73 -1.62 1.54 -1.52 1.44 1.40 -1.31 -1.25 1.22 1.22 1.20 -1.17 1.17 -1.14 -1.10 1.09 -1.03 1 3 2 1 1 2 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 2 2 1 2 1 2 1 2 2 1 2 D:x2-y2 S S D:x2-y2 D:yz S S D:xz D:xy P:y S S P:x S D:yz D:z2 P:y P:y D:yz P:y D:z2 D:x2-y2 S S P:z S P:y D:x2-y2 S S P:z D:z2 P:x P:x D:xz D:x2-y2 P:y P:z P:y -3.809 1.117 -4.066 -3.809 -3.809 2.836 2.836 -3.809 -3.809 -9.877 -4.066 -6.641 -0.074 -6.641 -3.809 4.032 -9.877 -9.877 -3.809 -9.877 -3.809 -3.809 -4.066 -6.641 -9.877 -4.066 -9.877 -3.809 2.836 -4.066 -9.877 4.032 -9.877 -0.074 -3.809 4.032 10.312 -9.877 -0.074 1.00 0.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 1.33 1.00 1.00 0.00 1.00 1.00 0.00 1.33 1.33 1.00 1.33 1.00 1.00 1.00 1.00 1.33 1.00 1.33 1.00 0.00 1.00 1.33 0.00 1.33 0.00 1.00 0.00 0.00 1.33 0.00 35 32 32 32 37 46 48 35 35 22 38 48 35 46 35 32 17 20 36 4 32 37 34 47 20 33 10 34 47 35 12 36 20 34 32 32 20 17 32 Mo Mo Mo Mo Mo H H Mo Mo O Mo H Mo H Mo Mo O O Mo O Mo Mo Mo H O Mo O Mo H Mo O Mo O Mo Mo Mo O O Mo 2.850 0.00 192 A 8.16 6.19 5.40 4.70 4.67 -4.63 4.08 3.97 3.90 3.52 3.41 3.12 2.96 2.90 2.68 2.66 -2.62 2.55 2.51 2.29 2.05 1.80 1.79 1.66 1.61 1.56 1.51 1.47 1.43 -1.35 1.31 -1.21 1.14 1.12 -1.11 1.06 1.00 1 1 1 1 1 2 1 1 2 2 2 2 2 1 1 1 2 2 1 2 1 1 3 1 1 1 1 1 1 2 1 2 1 1 2 1 1 D:xz D:xy D:xz S S P:x S D:x2-y2 S S S S S S D:x2-y2 D:xy S S D:xy S S P:z S D:yz P:y P:z D:yz P:x P:x P:x P:y S S D:yz P:z D:z2 D:x2-y2 -3.809 -3.809 -3.809 -6.641 -6.641 -0.074 -6.641 -3.809 -4.066 2.836 2.836 2.836 2.836 -6.641 -3.809 -3.809 -4.066 2.836 -3.809 2.836 -6.641 -9.877 1.117 -3.809 -9.877 -9.877 -3.809 -9.877 -9.877 10.312 -9.877 -4.066 -6.641 -3.809 -0.074 -3.809 -3.809 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 1.00 1.33 0.00 1.00 1.33 1.33 1.00 1.33 1.33 0.00 1.33 1.00 1.00 1.00 0.00 1.00 1.00 37 37 35 41 43 36 42 38 32 42 46 43 47 47 34 36 33 41 35 48 46 2 32 35 3 9 38 17 20 23 16 36 48 36 33 37 35 Mo Mo Mo H H Mo H Mo Mo H H H H H Mo Mo Mo H Mo H H O Mo Mo O O Mo O O O O Mo H Mo Mo Mo Mo 2.875 0.00 193 A 11.57 10.71 8.39 8.08 7.91 6.81 4.85 4.13 4.12 -3.42 3.18 3.18 2.84 2.69 2.63 -2.41 -2.31 2.30 2.12 -2.12 1.95 1.85 -1.64 1.63 1.60 1.59 -1.51 -1.50 1.46 1.45 1.43 1.41 1.37 1.36 -1.33 1.30 -1.27 1.24 1.24 1.18 1.18 -1.15 1.13 -1.07 1.02 -1.01 1 2 2 1 1 2 1 2 2 2 1 1 2 3 2 2 2 1 1 2 1 1 2 2 1 1 2 2 1 2 2 1 1 2 2 2 2 1 1 1 1 2 2 2 1 2 D:yz S S S S S S S S P:z D:yz S S S S P:z P:z S P:z D:xz D:x2-y2 S S D:x2-y2 D:xz P:y P:z P:x D:xy D:xy D:xz D:xz S D:z2 D:x2-y2 S D:z2 D:xz P:x D:xy P:z P:x D:x2-y2 P:x D:xz P:y -3.809 2.836 2.836 -6.641 -6.641 2.836 -6.641 2.836 -4.066 -0.074 -3.809 -6.641 2.836 1.117 2.836 -0.074 -0.074 -6.641 -9.877 4.032 -3.809 -6.641 -4.066 4.032 -3.809 -9.877 -0.074 -0.074 -3.809 4.032 4.032 -3.809 -6.641 4.032 4.032 2.836 4.032 -3.809 -9.877 -3.809 -9.877 -0.074 4.032 10.312 -3.809 -0.074 1.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 1.33 0.00 1.00 1.00 1.00 0.00 1.00 1.33 0.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 1.33 1.00 1.33 0.00 0.00 0.00 1.00 0.00 37 39 40 39 40 41 44 49 32 34 32 41 44 32 50 38 35 49 4 32 37 50 38 34 35 4 37 36 32 34 34 38 48 38 32 45 32 36 5 37 2 35 35 11 32 37 Mo H H H H H H H Mo Mo Mo H H Mo H Mo Mo H O Mo Mo H Mo Mo Mo O Mo Mo Mo Mo Mo Mo H Mo Mo H Mo Mo O Mo O Mo Mo O Mo Mo 2.895 0.00 194 A 7.76 7.29 5.48 4.79 4.01 3.79 3.48 3.41 3.32 3.05 2.99 2.48 2.41 2.28 2.18 2.18 2.18 2.13 2.11 -2.02 1.86 1.81 1.80 -1.62 1.60 1.50 1.41 1.39 1.35 1.18 1.14 1.10 1.09 1.08 1.04 -1.02 1.01 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 2 1 D:yz D:yz D:xy S S P:y S D:x2-y2 S D:xy P:y D:x2-y2 D:xz D:xz D:xy D:z2 P:x P:z P:y P:z D:xz D:xy S P:x P:x D:z2 S D:x2-y2 D:x2-y2 P:z P:z D:xz P:y P:y S S P:x -3.809 -3.809 -3.809 -6.641 -6.641 -9.877 2.836 -3.809 2.836 -3.809 -9.877 -3.809 -3.809 -3.809 -3.809 -3.809 -9.877 -9.877 -9.877 -0.074 -3.809 -3.809 2.836 -0.074 -9.877 -3.809 -6.641 -3.809 -3.809 -9.877 -9.877 -3.809 -9.877 -9.877 2.836 -4.066 -9.877 1.00 1.00 1.00 1.00 1.00 1.33 0.00 1.00 0.00 1.00 1.33 1.00 1.00 1.00 1.00 1.00 1.33 1.33 1.33 0.00 1.00 1.00 0.00 0.00 1.33 1.00 1.00 1.00 1.00 1.33 1.33 1.00 1.33 1.33 0.00 1.00 1.33 37 36 37 40 44 3 40 35 44 36 4 34 35 37 33 37 20 15 22 35 36 35 49 37 1 35 49 38 37 31 20 34 17 25 41 35 16 Mo Mo Mo H H O H Mo H Mo O Mo Mo Mo Mo Mo O O O Mo Mo Mo H Mo O Mo H Mo Mo O O Mo O O H Mo O 3.035 0.00 195 A 24.83 6.08 5.95 4.68 4.67 4.62 4.31 4.31 3.98 2.98 -2.95 2.87 2.75 2.69 2.24 -2.08 -1.79 -1.77 1.69 1.61 1.49 -1.46 1.42 1.40 1.32 1.31 -1.21 1.05 1.04 1.04 1.03 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 2 2 2 2 2 1 2 1 1 2 1 2 1 2 2 1 D:yz P:y D:xy S P:y P:z D:yz D:yz D:xy P:z D:xy S S S S P:x P:z P:y S S D:x2-y2 P:y P:x D:xy D:z2 D:xz P:y S D:x2-y2 D:z2 D:x2-y2 -3.809 -9.877 -3.809 2.836 -9.877 -9.877 -3.809 -3.809 -3.809 -9.877 4.032 -6.641 -6.641 2.836 -6.641 -0.074 -0.074 10.312 2.836 2.836 -3.809 10.312 -9.877 -3.809 4.032 -3.809 -0.074 -26.243 4.032 4.032 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-3.809 -0.074 -9.877 -9.877 -6.641 -3.809 4.032 -0.074 4.032 -3.809 -0.074 4.032 4.032 4.032 4.032 -0.074 -9.877 4.032 -6.641 -9.877 10.312 1.00 0.00 1.00 1.00 1.00 0.00 0.00 1.00 1.33 1.00 0.00 0.00 1.00 1.00 0.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 1.33 1.33 1.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 1.00 1.33 0.00 37 50 50 42 32 42 34 38 2 37 48 32 33 48 46 32 39 46 35 39 37 37 34 36 36 29 5 43 36 32 35 35 37 33 35 33 34 32 38 4 36 40 26 26 Mo H H H Mo H Mo Mo O Mo H Mo Mo H H Mo H H Mo H Mo Mo Mo Mo Mo O O H Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo O Mo H O O 3.487 0.00 197 A 8.70 8.37 6.23 5.84 5.30 4.16 4.11 3.71 3.56 3.53 3.52 -3.32 3.25 3.24 3.16 -2.56 2.49 2.38 2.32 2.19 2.12 2.08 -2.08 2.03 1.90 1.74 -1.73 -1.72 1.66 -1.63 1.62 1.60 -1.48 1.46 1.46 1.37 1.37 1.36 1.35 1.35 1.31 -1.30 1.26 1.19 -1.17 -1.16 1.15 1 2 2 1 1 1 1 1 2 2 2 2 1 3 2 2 1 2 1 1 1 1 2 1 2 1 3 2 1 2 1 2 2 2 1 1 1 1 1 1 1 2 1 1 2 2 1 S S S D:x2-y2 D:x2-y2 S D:yz S S D:xy S P:x S S S S D:yz S S D:xz D:xz D:z2 P:y S D:z2 P:z S P:z P:y D:xz S D:x2-y2 S S P:y P:y P:y P:x P:x P:x P:z P:y P:y D:xz P:z P:z S -6.641 2.836 -4.066 -3.809 -3.809 -6.641 -3.809 -6.641 2.836 4.032 2.836 -0.074 -6.641 1.117 2.836 -4.066 -3.809 2.836 -6.641 -3.809 -3.809 -3.809 -0.074 -6.641 4.032 -9.877 1.117 -0.074 -9.877 4.032 -6.641 4.032 -4.066 2.836 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -0.074 -9.877 -3.809 -0.074 10.312 -6.641 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 1.00 1.00 0.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 1.33 0.00 0.00 1.33 0.00 1.00 0.00 1.00 0.00 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.00 1.33 1.00 0.00 0.00 1.00 42 42 32 38 34 43 33 50 43 36 49 36 49 32 50 36 38 45 44 33 36 34 36 45 33 13 36 32 16 32 46 33 38 44 5 19 10 18 8 26 9 33 25 34 33 13 39 H H Mo Mo Mo H Mo H H Mo H Mo H Mo H Mo Mo H H Mo Mo Mo Mo H Mo O Mo Mo O Mo H Mo Mo H O O O O O O O Mo O Mo Mo O H 3.573 0.00 198 A 12.84 12.59 11.19 8.85 7.70 7.27 7.08 6.68 5.78 5.29 5.05 -4.42 3.81 3.61 3.45 -3.10 3.05 2.94 -2.89 -2.56 -2.38 2.33 2.32 1.84 1.81 -1.74 -1.56 -1.54 -1.49 1.49 1.31 -1.24 1.23 1.22 -1.22 -1.21 -1.21 -1.13 1.03 1.01 2 1 1 2 2 2 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 1 2 2 1 2 2 2 2 1 1 S S S S S D:z2 S S D:xy S D:xy P:x D:xz D:yz D:z2 P:x D:yz S P:z P:y P:z D:yz D:x2-y2 D:xz D:yz D:xy P:x P:y P:z D:z2 S P:z S D:z2 P:y P:x S P:x D:xy D:x2-y2 2.836 -6.641 -6.641 2.836 2.836 4.032 -6.641 2.836 4.032 -6.641 4.032 -0.074 4.032 -3.809 4.032 10.312 4.032 -6.641 -0.074 -0.074 -0.074 -3.809 4.032 4.032 4.032 4.032 -0.074 -0.074 10.312 4.032 -6.641 -0.074 2.836 -3.809 -0.074 10.312 -4.066 -0.074 -3.809 -3.809 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 1.00 39 40 39 46 40 33 46 41 36 41 34 36 33 36 34 19 38 47 35 34 38 38 33 35 34 33 34 38 30 37 44 34 47 33 35 23 34 33 34 34 H H H H H Mo H H Mo H Mo Mo Mo Mo Mo O Mo H Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo O Mo H Mo H Mo Mo O Mo Mo Mo Mo Sep05-2023 22:43:00 Nodes: 1 Procs: 1 Sep05-2023 22:43:00 Nodes: 1 Procs: 1 0 Sep05-2023 22:43:00 Nodes: 1 Procs: 1 Sep05-2023 22:43:01 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Sep05-2023 22:43:02 Nodes: 1 Procs: 1 Sep05-2023 22:43:03 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Sep05-2023 22:43:04 Nodes: 1 Procs: 28 *** (NO TITLE) *** -8