NOSYM -4 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar22-2023 16:19:02 Hydrogen (TZP) SINGLE POINT DFT B3LYP == Not Default == TZP TZP TZP 911.6274000000004 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Restricted Restricted Point Charge Nuclei Frozen Orbital(s) 3 1 1.93000 78.39000 conjugate-gradient 1000 1.0E-08 0.00000 t21.O ADF 2019 Mar22-2023 16:19:01 1 1 Oxygen TZP 1s t21.Mo ADF 2019 Mar22-2023 16:18:59 1 1 Molybdenum TZP 3d t21.H ADF 2019 Mar22-2023 16:18:58 1 1 Hydrogen TZP 255.96 16.03 275.61 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -7.894 -7.849 -7.810 -7.715 -7.698 -7.669 -7.638 -7.615 -7.543 -7.463 -2.777 -2.629 -2.480 -2.346 -2.317 -2.137 -1.886 -1.751 -1.704 -1.621 A A A A A A A A A A A A A A A A A A A A 0.00000000044892 0.00023388361678 0.00011527835912 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O Mo O Mo O Mo O Mo O Mo O Mo O O O O O O O O O O O O O O O H H -0.8394 2.3729 -0.9882 2.3647 -0.8245 2.4511 -0.8317 2.3713 -0.8760 2.4446 -0.8323 2.3781 -1.0510 -0.8190 -1.0231 -1.0257 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1.33 1.33 14 14 6 3 15 11 14 20 7 8 13 7 19 6 10 18 18 22 4 10 15 21 15 O O O O O O O O O O O O O O O O O Mo O O O O O -9.191 2.00 81 A 6.55 5.26 5.18 5.06 4.47 3.61 3.46 3.40 2.94 2.90 2.80 2.61 2.45 2.24 2.13 1.92 1.90 1.84 1.81 1.48 1.47 1.41 1.34 1.33 1.20 1.20 1.20 1.16 1.15 1.09 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:x P:x P:x P:x P:x P:x P:z P:z P:z P:z P:y P:x P:x P:x P:x P:z P:x P:y P:z P:y P:z P:x P:z P:y P:y P:y P:z P:y P:y P:z D:x2-y2 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 19 16 7 4 14 15 13 12 4 6 18 13 11 8 3 7 2 16 11 10 9 17 3 2 20 6 2 19 4 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 O O O Mo -9.011 2.00 82 A 7.27 7.13 5.26 4.81 4.31 3.68 3.66 2.92 2.69 2.63 2.53 2.40 2.38 2.32 2.29 2.11 2.01 1.90 1.89 1.65 1.48 1.34 1.32 1.30 1.26 1.18 1.16 1.14 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:y P:y P:y P:x P:z P:y P:y P:y P:y P:y P:x P:z P:y P:z P:x P:x P:z P:z P:x P:z P:z P:y P:z P:x P:y P:x 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 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 11 16 11 18 7 12 19 13 4 17 4 3 7 2 10 16 13 8 12 20 9 8 9 18 12 3 14 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 -8.963 2.00 83 A 9.60 7.80 6.86 6.01 5.68 4.90 4.18 4.14 3.74 2.66 2.47 2.42 2.00 1.94 1.67 1.54 1.42 1.42 1.24 1.17 1.14 1.13 1.11 1.09 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:z P:z P:x P:y P:z P:z P:y P:y P:z P:y P:z P:x P:z P:x P:y P:z P:x P:y P:y P:z P:z 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 16 9 17 1 19 13 2 19 15 17 12 20 11 9 6 10 8 4 9 4 17 5 11 10 20 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 -8.920 2.00 84 A 7.77 6.52 6.33 4.14 3.92 3.92 3.68 3.32 3.29 3.04 3.02 2.98 2.72 2.44 2.33 2.29 2.08 2.07 1.73 1.73 1.64 1.46 1.40 1.36 1.30 1.21 1.10 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:y P:y P:z P:z P:z P:y P:y P:z P:y P:z P:x P:y P:z P:y P:z P:x P:y P:y P:x P:z P:x P:x 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 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1.13 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:y P:z P:x P:y P:x P:y P:z P:z P:x P:x P:x P:y P:y P:y P:z P:x P:y P:x P:x 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 6 6 8 21 21 3 4 7 14 13 16 2 11 17 19 9 3 12 18 13 15 19 12 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 -8.471 2.00 88 A 13.34 9.06 8.04 5.20 5.00 4.76 3.55 3.38 3.18 3.11 2.37 2.35 2.22 2.05 1.88 1.78 1.75 1.72 1.67 1.60 1.36 1.26 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:z P:x P:x P:z P:x P:x P:z P:z P:z P:z P:z P:z P:z P:x P:z 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 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3.33 3.11 3.05 3.04 2.96 2.48 2.02 1.97 1.88 1.85 1.81 1.69 1.36 1.36 1.32 1.22 1.20 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:y P:x P:z P:y P:x P:y P:z P:x P:x P:x P:z P:x P:y P:z P:z P:z P:z P:x P:z P:z P:x P:y P:x P:z P:y P:y 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 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 17 4 17 9 13 14 19 11 10 20 5 7 16 18 17 1 6 11 10 1 21 12 3 18 9 15 18 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 -8.206 2.00 91 A 10.60 9.02 8.71 7.60 5.56 5.19 3.61 3.41 2.80 2.67 2.37 2.20 2.18 2.05 2.05 1.93 1.82 1.62 1.55 1.46 1.35 1.16 1.12 1.11 1.11 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 P:x P:z P:z P:x P:y P:z P:y P:z P:x P:x P:z P:y P:z P:z P:z P:x 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1.98 1.72 1.66 1.16 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 P:y P:x P:z P:z P:z P:z P:z P:z P:x P:y P:x P:x P:x P:z P:y P:z P:x P:z P:y 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 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 14 11 21 2 13 8 7 6 12 11 7 18 18 16 4 2 5 13 14 20 O O O O O O O O O O O O O O O O O O O O O -8.009 2.00 95 A 15.31 13.15 10.88 4.76 4.67 4.42 3.41 3.40 2.97 2.88 2.86 2.18 2.14 2.12 2.02 1.65 1.54 1.49 1.47 1.36 1.27 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:z P:z P:x P:y P:y P:z P:x P:x P:y P:z P:y P:z P:y P:x P:y P:z 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 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 4 21 3 3 19 7 19 12 21 21 1 13 16 8 5 4 20 6 6 12 O O O O O O O O O O O O O O O O O O O O O -7.995 2.00 96 A 20.19 11.59 8.29 6.07 5.20 5.09 2.45 2.44 2.32 2.26 1.98 1.94 1.94 1.80 1.79 1.60 1.49 1.48 1.48 1.40 1.36 1.31 1.30 1.24 1.18 1 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:x P:y P:y P:x P:z P:z P:y P:z P:x P:x P:y P:y P:z P:x P:z P:y P:x P:y P:x P:z 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 -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 8 18 3 6 7 3 3 11 2 13 5 14 11 1 11 14 13 18 18 8 14 5 9 21 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 -7.950 2.00 97 A 18.30 10.24 9.16 8.42 7.71 7.21 5.69 5.37 4.28 2.57 2.02 1.56 1.55 1.22 1.21 1.01 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:y P:x P:z P:x P:y P:x P:y P:z 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 18 6 8 16 3 4 21 6 21 21 6 3 19 19 12 3 O O O O O O O O O O O O O O O O -7.912 2.00 98 A 18.12 12.45 12.08 5.96 4.22 3.93 3.15 2.64 2.37 2.12 2.09 1.90 1.78 1.62 1.60 1.53 1.44 1.30 1.14 1.14 1.13 1.11 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 P:z P:x P:z P:y P:y P:z P:y P:x P:z P:x P:z P:y P:y P:y P:z P:x P:y P:x P:y P:z 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 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 13 11 13 14 6 8 14 8 7 1 5 3 12 21 5 19 8 15 20 10 10 2 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 -7.894 2.00 99 A 8.55 8.14 7.82 7.60 6.44 5.57 4.06 3.40 3.18 3.02 2.92 2.51 2.47 2.30 2.25 1.80 1.78 1.76 1.73 1.52 1.52 1.49 1.37 1.20 1.17 1.15 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 P:z P:x P:y P:z P:y P:z P:z P:x P:x P:z P:z P:y P:z P:x P:x P:y P:y P:x P:z P:z P:x P:x P:x P:z 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 -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 19 12 17 6 13 1 20 21 11 17 21 15 12 14 2 9 12 15 4 9 3 20 5 2 11 7 18 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 -7.849 2.00 100 A 17.49 11.48 10.22 9.79 5.67 5.42 4.65 4.05 3.56 2.40 2.36 2.32 1.64 1.55 1.53 1.11 1.07 1.02 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:z P:x P:y P:y P:y P:x P:y P:x P:x P:y P:z 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 1.33 1.33 1.33 1.33 1.33 1.33 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 5 19 5 1 1 16 10 5 9 17 10 4 12 2 1 4 21 O O O O O O O O O O O O O O O O O O -7.810 2.00 101 A 13.43 7.15 6.74 6.69 5.56 4.76 4.51 4.11 4.07 3.97 3.91 3.79 3.27 2.77 2.34 2.20 1.59 1.47 1.43 1.36 1.10 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:z P:y P:z P:z P:x P:x P:z P:y P:z P:y P:y P:x P:y P:x P:x P:x P:y P:x 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1 21 15 21 2 20 20 17 19 7 8 11 14 12 3 5 9 8 3 17 14 5 O O O O O O O O O O O O O O O O O O O O O O -7.715 2.00 102 A 12.72 9.56 8.35 7.04 6.19 5.29 4.33 4.26 3.34 3.17 2.81 2.74 2.39 2.30 2.00 1.95 1.87 1.82 1.81 1.69 1.28 1.22 1.13 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 1 1 P:x P:z P:x P:y P:y P:x P:y P:x P:x P:z P:x P:y P:z P:y P:z P:y P:z P:y P:z P:x P:z 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 -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 20 14 13 10 13 4 1 14 1 11 10 14 1 5 15 20 5 21 20 21 9 5 8 21 18 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 -7.698 2.00 103 A 8.93 8.52 6.40 6.26 4.65 4.56 4.46 4.40 3.66 3.52 3.50 3.17 2.78 2.31 2.27 2.26 1.89 1.64 1.57 1.50 1.43 1.31 1.23 1.16 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 1 1 P:x P:x P:y P:y P:x P:y P:z P:x P:z P:x P:y P:z P:z P:x P:z P:x P:x P:x P:y P:z P:z P:z P:z 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 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 11 14 7 21 15 14 18 21 5 21 3 9 3 7 15 9 19 19 20 19 6 5 5 18 15 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 -7.669 2.00 104 A 13.77 11.78 11.76 11.54 6.61 5.87 2.77 2.35 2.26 2.24 2.24 1.92 1.88 1.87 1.84 1.75 1.49 1.49 1.46 1.40 1.31 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 P:z P:x P:x P:y P:y P:x P:y P:z P:z P:y P:y P:x P:y P:y P:y P:z P:x P:z P:z P:z 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 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 4 5 9 5 16 16 15 1 17 21 10 10 20 19 5 1 4 21 17 19 8 2 O O O O O O O O O O O O O O O O O O O O O O O -7.638 2.00 105 A 15.68 8.86 5.98 5.61 4.64 4.38 4.06 3.72 3.43 3.28 3.03 2.92 2.44 2.27 2.27 2.12 1.96 1.86 1.86 1.78 1.53 1.50 1.47 1.37 1.11 1.10 1 1 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:y P:x P:z P:y P:z P:y P:x P:x P:x P:y P:x P:x P:x P:x P:x P:x P:x P:z P:z 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 -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 15 15 8 18 3 9 21 14 6 18 11 16 19 15 13 14 6 19 17 21 18 20 1 1 10 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 O -7.615 2.00 106 A 7.73 5.69 5.32 5.20 5.18 4.71 4.53 4.04 4.03 3.96 3.37 3.35 2.96 2.90 2.76 2.68 2.49 2.31 2.24 2.01 1.82 1.59 1.52 1.36 1.33 1.33 1.13 1.11 1.10 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 P:y P:y P:x P:x P:y P:z P:z P:y P:y P:x P:y P:x P:y P:z P:x P:z P:z P:x P:x P:y P:x P:z P:x P:x P:z P:z P:x P:y 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 13 7 14 2 20 14 11 5 19 20 6 13 1 20 5 1 9 11 15 15 21 10 1 8 7 15 7 8 19 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 O O O -7.543 2.00 107 A 9.46 6.60 6.31 5.47 5.38 5.36 5.27 5.00 4.47 3.89 3.26 2.94 2.86 2.60 2.45 2.41 2.21 1.95 1.89 1.71 1.70 1.34 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 1 1 1 1 P:y P:x P:y P:x P:z P:x P:y P:x P:x P:y P:x P:y P:y P:x P:x P:y P:x P:z P:z P:z P:x P:x P:z 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 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 11 1 10 9 2 19 16 19 10 14 15 6 3 15 7 9 11 15 6 4 1 14 20 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 -7.463 2.00 108 A 28.38 18.38 8.40 7.52 4.09 4.02 3.28 2.98 2.44 2.34 2.29 1.97 1.66 1.39 1.30 1.27 1.12 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:x P:y P:z P:x P:z P:x P:y P:x P:x P:z P:x 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 1.33 1.33 1.33 1.33 1.33 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 20 20 11 16 19 1 9 5 13 5 2 14 16 10 4 11 O O O O O O O O O O O O O O O O O -2.777 0.00 109 A 20.51 13.33 6.60 6.01 4.88 3.86 2.75 2.41 2.22 2.04 1.97 1.76 1.72 1.65 1.45 1.33 1.33 1.30 1.27 1.20 1.15 1.12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 D:xy D:xy D:xy D:z2 P:y D:xz D:xz D:z2 D:yz P:x P:x P:z D:xz P:y D:xy D:xy P:y D:x2-y2 P:z P:x P:x P:x -3.809 -3.809 -3.809 -3.809 -9.877 -3.809 -3.809 -3.809 -3.809 -9.877 -9.877 -9.877 -3.809 -9.877 4.032 -3.809 -9.877 -3.809 -9.877 -9.877 -9.877 -9.877 1.00 1.00 1.00 1.00 1.33 1.00 1.00 1.00 1.00 1.33 1.33 1.33 1.00 1.33 0.00 1.00 1.33 1.00 1.33 1.33 1.33 1.33 24 27 22 27 6 27 23 22 27 3 2 18 24 19 24 23 17 27 6 17 8 19 Mo Mo Mo Mo O Mo Mo Mo Mo O O O Mo O Mo Mo O Mo O O O O -2.629 0.00 110 A 10.22 8.08 8.02 6.74 6.20 5.60 4.47 4.21 4.04 3.10 3.09 2.41 2.07 1.92 1.89 1.60 1.45 1.33 1.22 1.18 1.15 1.14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 D:x2-y2 D:xy D:xy P:y D:xy D:yz D:yz D:xy D:z2 P:x D:xz P:x D:x2-y2 D:xz D:xy P:x P:z P:z D:x2-y2 D:xz P:z P:x -3.809 -3.809 -3.809 -9.877 -3.809 -3.809 -3.809 -3.809 -3.809 -9.877 -3.809 -9.877 -3.809 -3.809 -3.809 -9.877 -9.877 -9.877 4.032 -3.809 -9.877 -9.877 1.00 1.00 1.00 1.33 1.00 1.00 1.00 1.00 1.00 1.33 1.00 1.33 1.00 1.00 1.00 1.33 1.33 1.33 0.00 1.00 1.33 1.33 26 22 23 1 25 22 26 24 22 4 23 3 22 25 26 8 14 8 26 22 3 2 Mo Mo Mo O Mo Mo Mo Mo Mo O Mo O Mo Mo Mo O O O Mo Mo O O -2.480 0.00 111 A 16.62 15.37 8.54 7.97 4.85 4.01 3.96 3.94 3.94 1.72 1.37 1.30 1.13 1.08 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 D:yz D:xz P:x D:xz D:z2 D:z2 D:z2 P:y P:x P:x P:z D:z2 D:xz P:x D:xz -3.809 -3.809 -9.877 -3.809 -3.809 -3.809 -3.809 -9.877 -9.877 -9.877 -9.877 -3.809 -3.809 -9.877 4.032 1.00 1.00 1.33 1.00 1.00 1.00 1.00 1.33 1.33 1.33 1.33 1.00 1.00 1.33 0.00 26 23 16 26 23 22 27 20 20 8 9 26 24 12 23 Mo Mo O Mo Mo Mo Mo O O O O Mo Mo O Mo -2.346 0.00 112 A 14.90 11.58 6.22 5.11 4.47 3.66 3.37 3.31 2.76 2.74 2.60 2.47 2.27 2.24 2.22 2.16 1.96 1.69 1.40 1.38 1.16 1.12 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 2 1 1 D:z2 D:z2 P:x D:xz D:xy D:x2-y2 P:y P:x P:z P:z D:x2-y2 D:xz P:z P:x P:z D:xy P:y D:xz D:xz D:z2 D:yz D:z2 D:z2 D:z2 -3.809 -3.809 -9.877 -3.809 -3.809 -3.809 -9.877 -9.877 -9.877 -9.877 -3.809 -3.809 -9.877 -9.877 -9.877 -3.809 -9.877 -3.809 -3.809 -3.809 -3.809 4.032 -3.809 -3.809 1.00 1.00 1.33 1.00 1.00 1.00 1.33 1.33 1.33 1.33 1.00 1.00 1.33 1.33 1.33 1.00 1.33 1.00 1.00 1.00 1.00 0.00 1.00 1.00 22 27 8 23 22 27 18 3 18 6 22 27 8 16 3 24 6 22 25 23 22 22 24 25 Mo Mo O Mo Mo Mo O O O O Mo Mo O O O Mo O Mo Mo Mo Mo Mo Mo Mo -2.317 0.00 113 A 8.01 7.82 7.50 7.37 5.28 4.57 4.30 3.04 3.00 2.74 2.58 2.51 2.20 2.01 1.86 1.73 1.72 1.64 1.30 1.20 1.17 1.03 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:x2-y2 D:xy D:yz D:xy D:yz P:y D:z2 P:x P:z D:z2 D:x2-y2 P:x D:yz D:yz D:xy P:z D:xz P:x D:x2-y2 P:x P:x -3.809 -3.809 -3.809 -3.809 -3.809 -3.809 -9.877 -3.809 -9.877 -9.877 -3.809 -3.809 -9.877 -3.809 -3.809 -3.809 -9.877 -3.809 -9.877 -3.809 -9.877 -9.877 1.00 1.00 1.00 1.00 1.00 1.00 1.33 1.00 1.33 1.33 1.00 1.00 1.33 1.00 1.00 1.00 1.33 1.00 1.33 1.00 1.33 1.33 23 26 22 22 24 24 1 27 4 15 22 22 3 26 23 26 3 23 11 27 9 2 Mo Mo Mo Mo Mo Mo O Mo O O Mo Mo O Mo Mo Mo O Mo O Mo O O -2.137 0.00 114 A 14.94 9.13 8.43 6.17 5.92 4.97 4.58 3.09 2.70 2.42 2.09 2.03 1.99 1.66 1.52 1.35 1.35 1.28 1.10 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 D:xy D:xy P:x D:yz D:z2 D:yz D:xz D:z2 P:y P:z D:xy D:xz P:z D:xy D:x2-y2 P:y P:x P:z P:z P:x -3.809 -3.809 -9.877 -3.809 -3.809 -3.809 -3.809 -3.809 -9.877 -9.877 -3.809 -3.809 -9.877 4.032 -3.809 -9.877 -9.877 -9.877 -9.877 -9.877 1.00 1.00 1.33 1.00 1.00 1.00 1.00 1.00 1.33 1.33 1.00 1.00 1.33 0.00 1.00 1.33 1.33 1.33 1.33 1.33 24 27 2 27 27 24 27 22 6 15 23 22 18 24 27 17 19 8 6 4 Mo Mo O Mo Mo Mo Mo Mo O O Mo Mo O Mo Mo O O O O O -1.886 0.00 115 A 12.75 7.66 5.82 4.56 3.52 3.15 3.13 3.04 2.81 2.73 2.61 2.46 2.36 2.35 2.18 1.94 1.92 1.68 1.62 1.55 1.45 1.40 1.38 1.28 1.15 1.12 1.11 1.08 1.03 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 1 2 2 D:z2 D:x2-y2 D:z2 D:xy P:y D:xz P:z P:z P:y P:y D:x2-y2 D:xz P:z D:yz P:x P:x D:xy D:x2-y2 D:z2 D:z2 P:x D:yz P:x P:y D:xy P:z P:y D:z2 D:x2-y2 -3.809 -3.809 -3.809 -3.809 -9.877 -3.809 -9.877 -9.877 -9.877 -9.877 -3.809 -3.809 -9.877 -3.809 -9.877 -9.877 -3.809 -3.809 4.032 -3.809 -9.877 -3.809 -9.877 -9.877 -3.809 -9.877 -9.877 4.032 4.032 1.00 1.00 1.00 1.00 1.33 1.00 1.33 1.33 1.33 1.33 1.00 1.00 1.33 1.00 1.33 1.33 1.00 1.00 0.00 1.00 1.33 1.00 1.33 1.33 1.00 1.33 1.33 0.00 0.00 27 27 22 22 18 27 15 6 15 6 26 25 18 24 3 8 26 22 27 25 13 22 15 12 27 3 1 22 27 Mo Mo Mo Mo O Mo O O O O Mo Mo O Mo O O Mo Mo Mo Mo O Mo O O Mo O O Mo Mo -1.751 0.00 116 A 15.47 10.58 8.00 7.82 7.05 4.19 3.80 3.44 3.41 2.24 2.17 1.58 1.57 1.36 1.26 1.26 1.21 1.16 1.08 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 D:xz D:z2 D:xz D:yz P:x P:z P:x P:y D:xz P:x P:x D:x2-y2 D:xy D:yz P:z D:xz P:z D:z2 P:x P:x -3.809 -3.809 -3.809 -3.809 -9.877 -9.877 -9.877 -9.877 -3.809 -9.877 -9.877 -3.809 -3.809 -3.809 -9.877 4.032 -9.877 -3.809 -9.877 -9.877 1.00 1.00 1.00 1.00 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.00 1.00 1.00 1.33 0.00 1.33 1.00 1.33 1.33 24 24 26 26 12 10 17 20 23 20 19 26 23 23 19 24 12 23 16 4 Mo Mo Mo Mo O O O O Mo O O Mo Mo Mo O Mo O Mo O O -1.704 0.00 117 A 13.81 10.87 6.86 5.77 5.05 2.95 2.70 2.45 2.30 2.27 2.03 2.00 1.90 1.70 1.58 1.56 1.49 1.47 1.41 1.23 1.19 1.18 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 D:xy D:xz D:xz P:x P:x D:xz D:yz D:yz D:x2-y2 D:xy D:x2-y2 P:x D:xy P:z P:z D:xz D:yz D:xy D:xz P:z D:z2 P:x -3.809 -3.809 -3.809 -9.877 -9.877 -3.809 -3.809 -3.809 -3.809 4.032 -3.809 -9.877 -3.809 -9.877 -9.877 4.032 -3.809 -3.809 4.032 -9.877 -3.809 -9.877 1.00 1.00 1.00 1.33 1.33 1.00 1.00 1.00 1.00 0.00 1.00 1.33 1.00 1.33 1.33 0.00 1.00 1.00 0.00 1.33 1.00 1.33 23 24 23 4 12 25 24 26 24 23 26 16 22 10 9 23 22 24 24 19 24 17 Mo Mo Mo O O Mo Mo Mo Mo Mo Mo O Mo O O Mo Mo Mo Mo O Mo O -1.621 0.00 118 A 8.77 7.01 4.97 4.68 4.48 4.37 4.20 3.65 2.98 2.70 2.41 2.12 2.01 1.95 1.69 1.68 1.66 1.61 1.45 1.41 1.37 1.34 1.33 1.19 1.13 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 D:xz D:x2-y2 D:xz D:xz P:x D:z2 D:xz D:yz P:y D:xy D:z2 P:z D:yz D:xy P:x P:x P:x P:x P:y P:z D:xy D:x2-y2 P:y D:x2-y2 D:z2 -3.809 -3.809 -3.809 -3.809 -9.877 -3.809 -3.809 -3.809 -9.877 -3.809 -3.809 -9.877 -3.809 -3.809 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -3.809 -3.809 -9.877 4.032 -3.809 1.00 1.00 1.00 1.00 1.33 1.00 1.00 1.00 1.33 1.00 1.00 1.33 1.00 1.00 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.00 1.33 0.00 1.00 23 26 25 24 10 24 26 24 20 23 25 12 23 26 19 12 16 9 14 14 25 25 1 26 26 Mo Mo Mo Mo O Mo Mo Mo O Mo Mo O Mo Mo O O O O O O Mo Mo O Mo Mo -1.533 0.00 119 A 10.74 9.22 8.47 5.42 5.17 4.69 4.55 4.02 3.47 3.16 3.02 2.36 2.30 1.90 1.70 1.60 1.58 1.47 1.42 1.21 1.17 1.17 1.02 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 D:yz D:xz D:x2-y2 P:y D:z2 P:x P:y D:xy D:xy D:xy P:z D:yz D:xz D:x2-y2 P:y P:z P:x D:x2-y2 D:xz P:y D:xz D:z2 P:x -3.809 -3.809 -3.809 -9.877 -3.809 -9.877 -9.877 -3.809 -3.809 -3.809 -9.877 4.032 -3.809 -3.809 -9.877 -9.877 -9.877 4.032 4.032 -9.877 -3.809 -3.809 -9.877 1.00 1.00 1.00 1.33 1.00 1.33 1.33 1.00 1.00 1.00 1.33 0.00 1.00 1.00 1.33 1.33 1.33 0.00 0.00 1.33 1.00 1.00 1.33 25 25 25 13 25 14 14 25 23 26 11 25 22 26 10 7 13 25 25 1 27 22 4 Mo Mo Mo O Mo O O Mo Mo Mo O Mo Mo Mo O O O Mo Mo O Mo Mo O -1.189 0.00 120 A 20.52 6.93 5.69 4.99 4.75 4.27 4.21 3.95 3.93 3.18 3.15 2.93 2.39 2.32 2.25 1.96 1.39 1.14 1.08 1.08 1.06 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 D:xy P:x P:y D:x2-y2 D:yz P:y D:xy D:xz P:z D:x2-y2 D:xy P:x D:xy D:z2 D:yz P:x D:xy P:y P:x P:y D:yz -3.809 -9.877 -9.877 -3.809 -3.809 -9.877 -3.809 -3.809 -9.877 -3.809 4.032 -9.877 -3.809 -3.809 -3.809 -9.877 -3.809 -9.877 -9.877 -9.877 -3.809 1.00 1.33 1.33 1.00 1.00 1.33 1.00 1.00 1.33 1.00 0.00 1.33 1.00 1.00 1.00 1.33 1.00 1.33 1.33 1.33 1.00 25 11 7 25 25 13 22 25 14 26 25 14 26 25 22 13 23 1 3 10 26 Mo O O Mo Mo O Mo Mo O Mo Mo O Mo Mo Mo O Mo O O O Mo -1.043 0.00 121 A 19.49 7.61 6.78 6.08 5.03 4.26 3.75 3.52 2.69 2.64 2.07 1.82 1.80 1.70 1.69 1.63 1.52 1.24 1.21 1.20 1.18 1.06 1.06 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 D:yz D:yz P:y P:y D:z2 D:x2-y2 D:xy D:xy D:yz P:z P:z P:z D:x2-y2 P:z D:xz D:xz D:yz P:x P:y P:x P:y D:xy P:x -3.809 -3.809 -9.877 -9.877 -3.809 -3.809 -3.809 -3.809 4.032 -9.877 -9.877 -9.877 -3.809 -9.877 -3.809 -3.809 4.032 -9.877 -9.877 -9.877 -9.877 4.032 -9.877 1.00 1.00 1.33 1.33 1.00 1.00 1.00 1.00 0.00 1.33 1.33 1.33 1.00 1.33 1.00 1.00 0.00 1.33 1.33 1.33 1.33 0.00 1.33 24 23 9 12 24 23 23 24 24 2 9 12 26 4 24 27 23 2 2 9 10 23 4 Mo Mo O O Mo Mo Mo Mo Mo O O O Mo O Mo Mo Mo O O O O Mo O -0.591 0.00 122 A 32.38 7.36 6.35 5.38 5.06 4.74 3.98 3.67 3.01 2.20 2.14 2.07 1.55 1.54 1.50 1.27 1.19 1.09 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 D:yz P:z P:y D:xy D:yz P:z D:x2-y2 P:y D:xy D:yz D:xz P:z P:y D:xy P:x P:z D:z2 P:z -3.809 -9.877 -9.877 -3.809 4.032 -9.877 -3.809 -9.877 -3.809 -3.809 -3.809 -9.877 -9.877 4.032 -9.877 -9.877 -3.809 -0.074 1.00 1.33 1.33 1.00 0.00 1.33 1.00 1.33 1.00 1.00 1.00 1.33 1.33 0.00 1.33 1.33 1.00 0.00 23 4 16 23 23 19 24 19 24 24 23 16 4 23 4 12 24 24 Mo O O Mo Mo O Mo O Mo Mo Mo O O Mo O O Mo Mo -0.356 0.00 123 A 14.48 12.50 7.05 5.29 5.20 4.74 4.25 3.44 3.34 3.25 2.54 2.19 2.13 2.10 1.89 1.69 1.51 1.30 1.23 1.18 1.03 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 D:yz D:xy P:z D:x2-y2 D:xz P:y P:z P:x D:x2-y2 P:y D:xy D:yz D:xy P:x D:z2 D:z2 D:z2 S P:z P:x D:x2-y2 -3.809 -3.809 -9.877 -3.809 -3.809 -9.877 -9.877 -9.877 -3.809 -9.877 4.032 4.032 -3.809 -9.877 -3.809 -3.809 -3.809 -4.066 -9.877 -9.877 -3.809 1.00 1.00 1.33 1.00 1.00 1.33 1.33 1.33 1.00 1.33 0.00 0.00 1.00 1.33 1.00 1.00 1.00 1.00 1.33 1.33 1.00 22 22 21 22 27 8 3 3 27 21 22 22 27 18 22 24 25 22 8 6 25 Mo Mo O Mo Mo O O O Mo O Mo Mo Mo O Mo Mo Mo Mo O O Mo -0.243 0.00 124 A 14.28 5.30 4.75 4.53 3.38 3.38 3.20 3.15 2.99 2.94 2.41 2.15 2.12 2.00 1.96 1.90 -1.72 1.63 1.51 1.47 1.40 1.29 1.29 1.25 1.25 1.24 1.22 1.14 1.12 1.11 1.10 1.07 1 1 1 1 3 2 1 1 1 1 1 1 2 1 1 1 2 2 1 1 2 3 1 2 1 1 1 1 2 1 3 1 D:z2 D:x2-y2 D:x2-y2 P:z S S D:yz P:y D:z2 D:xz P:y D:z2 P:z P:z P:x D:xz S S D:yz D:xy S S D:x2-y2 S D:xz D:yz D:x2-y2 P:z P:y S S P:z -3.809 -3.809 -3.809 -9.877 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1.91 1.74 1.63 1.60 1.43 1.42 1.15 1 1 2 1 1 1 1 3 3 1 1 1 1 3 2 2 2 1 2 1 2 1 1 D:xz D:x2-y2 S D:yz D:x2-y2 P:x P:x S S D:x2-y2 P:x D:xy P:z S S S S P:z S D:z2 D:x2-y2 S P:y -3.809 -3.809 -4.066 -3.809 -3.809 -9.877 -9.877 1.117 1.117 -3.809 -9.877 -3.809 -9.877 1.117 -4.066 -4.066 2.836 -9.877 -4.066 -3.809 4.032 -6.641 -9.877 1.00 1.00 1.00 1.00 1.00 1.33 1.33 0.00 0.00 1.00 1.33 1.00 1.33 0.00 1.00 1.00 0.00 1.33 1.00 1.00 0.00 1.00 1.33 27 22 27 27 27 18 21 27 24 25 6 27 6 23 22 23 29 18 24 25 27 29 3 Mo Mo Mo Mo Mo O O Mo Mo Mo O Mo O Mo Mo Mo H O Mo Mo Mo H O -0.023 0.00 127 A 11.59 9.51 7.50 7.41 7.04 6.91 6.50 4.69 3.76 -3.51 2.97 2.89 2.29 2.24 -2.11 1.85 1.74 1.11 3 2 3 3 2 3 3 2 2 2 3 1 2 1 1 1 1 1 S S S S S S S S S S S D:x2-y2 S D:x2-y2 S D:xy D:xy D:yz 1.117 -4.066 1.117 1.117 -4.066 1.117 1.117 -4.066 -4.066 2.836 1.117 -3.809 -4.066 -3.809 -6.641 -3.809 -3.809 -3.809 0.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 23 23 26 27 25 25 22 27 26 28 24 25 22 23 28 27 26 22 Mo Mo Mo Mo Mo Mo Mo Mo Mo H Mo Mo Mo Mo H Mo Mo Mo 0.012 0.00 128 A 11.12 10.85 5.75 5.69 5.24 4.38 4.26 3.88 3.41 3.33 3.25 2.72 2.56 2.32 1.98 1.86 1.83 1.60 1.58 1.44 1.14 1.06 1 1 1 1 2 1 1 3 1 1 1 1 1 3 2 2 2 1 1 2 1 1 D:yz D:xz P:y D:x2-y2 S P:y D:x2-y2 S P:x P:x P:x D:xy D:z2 S S P:y D:xz D:yz D:xy D:yz P:y P:x -3.809 -3.809 -9.877 -3.809 -4.066 -9.877 -3.809 1.117 -9.877 -9.877 -9.877 -3.809 -3.809 1.117 -4.066 -0.074 4.032 -3.809 -3.809 4.032 -9.877 -9.877 1.00 1.00 1.33 1.00 1.00 1.33 1.00 0.00 1.33 1.33 1.33 1.00 1.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 1.33 1.33 22 27 3 25 22 8 22 22 21 6 18 27 25 25 25 22 27 25 22 22 21 13 Mo Mo O Mo Mo O Mo Mo O O O Mo Mo Mo Mo Mo Mo Mo Mo Mo O O 0.208 0.00 129 A 16.33 7.12 6.56 4.29 3.72 3.28 3.26 2.64 2.58 2.55 2.01 1.89 1.86 1.80 1.73 1.71 1.66 1.60 1.48 1.41 1.37 1.24 1.22 1.20 1.13 1.10 1.03 1.02 1 1 1 1 3 3 2 2 1 1 2 1 1 1 2 2 3 1 1 1 3 1 1 2 1 1 1 1 D:x2-y2 D:xy P:y D:z2 S S S P:y P:x D:xy S 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1.117 -9.877 -9.877 -3.809 -9.877 -4.066 -3.809 1.00 1.00 1.00 1.00 1.00 1.00 1.33 1.00 1.00 1.00 1.33 1.33 1.00 1.33 1.00 0.00 1.33 1.33 0.00 1.33 1.33 1.00 1.33 1.00 1.00 22 25 22 23 27 27 8 25 27 27 18 6 22 18 27 25 6 3 26 8 16 25 13 26 26 Mo Mo Mo Mo Mo Mo O Mo Mo Mo O O Mo O Mo Mo O O Mo O O Mo O Mo Mo 0.345 0.00 131 A 15.71 15.54 10.04 9.21 8.18 7.53 3.95 3.73 3.05 2.97 2.75 2.65 1.80 1.80 1.55 1.54 -1.40 -1.13 1.04 2 3 3 3 2 2 3 1 1 2 1 2 1 1 1 1 2 2 1 S S S S S S S D:z2 S S D:yz S D:x2-y2 D:x2-y2 D:xy P:z P:y P:x D:xy -4.066 1.117 1.117 1.117 -4.066 -4.066 1.117 -3.809 -6.641 2.836 -3.809 -4.066 -3.809 -3.809 -3.809 -9.877 -0.074 -0.074 -3.809 1.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 1.33 0.00 0.00 1.00 25 25 24 23 23 24 22 25 29 29 25 22 22 25 27 11 26 22 26 Mo Mo Mo Mo Mo Mo Mo Mo H H Mo Mo Mo Mo Mo O Mo Mo Mo 0.377 0.00 132 A 15.17 9.76 6.34 5.53 4.59 3.48 2.50 2.50 2.35 2.33 2.27 2.24 2.20 1.94 1.94 1.92 1.84 1.76 1.70 1.67 1.60 1.51 1.48 1.47 1.45 1.29 1.26 1.25 1.04 1 3 2 1 1 2 3 1 2 3 3 1 1 1 1 2 1 1 2 3 1 1 1 2 2 1 1 1 1 D:z2 S S D:x2-y2 P:z S S D:xz S S S D:xy D:xz P:z P:y P:z D:xy P:z S S P:y D:xz D:x2-y2 S S P:z D:x2-y2 P:y P:z -3.809 1.117 -4.066 -3.809 -9.877 -4.066 1.117 -3.809 -4.066 1.117 1.117 -3.809 -3.809 -9.877 -9.877 -0.074 -3.809 -9.877 -4.066 1.117 -9.877 -3.809 -3.809 -4.066 -4.066 -9.877 -3.809 -9.877 -9.877 1.00 0.00 1.00 1.00 1.33 1.00 0.00 1.00 1.00 0.00 0.00 1.00 1.00 1.33 1.33 0.00 1.00 1.33 1.00 0.00 1.33 1.00 1.00 1.00 1.00 1.33 1.00 1.33 1.33 23 26 26 25 16 22 25 23 25 27 22 26 25 13 4 23 25 4 24 23 19 24 22 23 27 14 23 16 19 Mo Mo Mo Mo O Mo Mo Mo Mo Mo Mo Mo Mo O O Mo Mo O Mo Mo O Mo Mo Mo Mo O Mo O O 0.485 0.00 133 A 9.88 9.54 6.07 5.39 5.06 4.49 4.15 3.91 3.53 3.43 2.56 2.55 2.53 2.50 2.23 2.03 1.74 1.67 1.34 1.33 1.19 1.16 1.07 1 1 1 1 2 3 1 1 1 1 1 1 2 3 1 2 2 1 1 1 1 1 1 D:z2 D:x2-y2 P:z D:xz S S D:xz P:z D:yz P:z P:y D:z2 P:z S D:yz S S D:yz D:z2 P:z P:y P:x S -3.809 -3.809 -9.877 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Mo Mo Mo O 0.749 0.00 136 A 9.18 6.91 6.61 5.46 5.39 5.01 4.59 3.65 3.27 3.06 2.82 2.51 2.51 2.33 2.16 2.11 2.09 2.03 1.82 1.81 1.81 1.65 1.64 1.53 1.49 1.44 1.28 1.17 -1.12 -1.07 1.02 1 1 2 3 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 2 1 1 1 2 2 2 1 D:yz D:z2 S S D:xz D:x2-y2 P:y P:y D:xz D:z2 D:x2-y2 P:y S P:z P:z P:z P:y P:x D:x2-y2 P:x P:y D:xy P:y P:z P:y P:z P:y P:z P:y S D:yz -3.809 -3.809 -4.066 1.117 -3.809 -3.809 -9.877 -9.877 -3.809 -3.809 -3.809 -9.877 -4.066 -9.877 -9.877 -9.877 -0.074 -9.877 -3.809 -9.877 -9.877 -3.809 -0.074 -0.074 -9.877 -9.877 -9.877 -0.074 10.312 -4.066 -3.809 1.00 1.00 1.00 0.00 1.00 1.00 1.33 1.33 1.00 1.00 1.00 1.33 1.00 1.33 1.33 1.33 0.00 1.33 1.00 1.33 1.33 1.00 0.00 0.00 1.33 1.33 1.33 0.00 0.00 1.00 1.00 27 22 27 27 22 22 21 18 27 27 25 3 24 8 18 21 27 21 27 8 15 27 22 22 6 3 8 27 21 22 22 Mo Mo Mo Mo Mo Mo O O Mo Mo Mo O Mo O O O Mo O Mo O O Mo Mo Mo O O O Mo O Mo Mo 0.783 0.00 137 A 14.30 13.69 7.03 6.32 6.04 5.50 4.33 4.28 4.06 3.14 3.00 2.97 2.54 2.52 1.88 1.62 1.56 -1.43 1.40 1.35 1.32 1.23 1.15 -1.02 1 2 2 3 1 3 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 2 D:z2 S S S D:yz S P:x D:x2-y2 D:xz P:x P:y P:z D:x2-y2 P:y P:x P:x P:y P:x D:xz P:x P:y D:yz D:x2-y2 P:x -3.809 -4.066 -4.066 1.117 -3.809 1.117 -9.877 -3.809 -3.809 -9.877 -9.877 -9.877 -3.809 -9.877 -9.877 -0.074 -0.074 -0.074 -3.809 -9.877 -9.877 -3.809 -3.809 -0.074 1.00 1.00 1.00 0.00 1.00 0.00 1.33 1.00 1.00 1.33 1.33 1.33 1.00 1.33 1.33 0.00 0.00 0.00 1.00 1.33 1.33 1.00 1.00 0.00 26 24 23 23 26 24 1 26 26 20 20 20 23 1 5 26 26 24 24 10 5 27 24 23 Mo Mo Mo Mo Mo Mo O Mo Mo O O O Mo O O Mo Mo Mo Mo O O Mo Mo Mo 0.878 0.00 138 A 13.26 11.55 8.23 7.96 7.10 6.47 4.40 3.95 3.43 2.92 2.82 2.72 2.63 2.56 2.21 -2.17 1.74 -1.57 -1.49 -1.29 1.27 1.20 1.11 1.09 1.05 2 1 2 1 2 3 1 1 1 1 2 3 3 1 1 2 1 2 2 2 1 3 1 1 1 S S S D:x2-y2 S S D:xz D:x2-y2 P:x D:z2 S S S D:yz P:z P:x P:z S P:x P:x D:yz S S D:xy D:z2 -4.066 -6.641 -4.066 -3.809 2.836 1.117 -3.809 -3.809 -9.877 -3.809 -4.066 1.117 1.117 -3.809 -9.877 -0.074 -9.877 -4.066 -0.074 -0.074 -3.809 1.117 -26.243 -3.809 -3.809 1.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 1.33 1.00 1.00 0.00 0.00 1.00 1.33 0.00 1.33 1.00 0.00 0.00 1.00 0.00 2.00 1.00 1.00 22 29 25 24 29 22 24 27 19 24 23 25 24 27 12 24 2 27 27 25 23 27 17 27 25 Mo H Mo Mo H Mo Mo Mo O Mo Mo Mo Mo Mo O Mo O Mo Mo Mo Mo Mo O Mo Mo 1.007 0.00 139 A 28.35 19.09 18.22 8.43 6.89 5.60 4.08 3.50 -3.27 2.12 -2.04 -2.01 1.74 -1.60 -1.57 -1.26 1.05 1.01 2 3 2 3 2 2 3 2 2 1 2 2 1 2 2 2 1 1 S S S S S S S S P:y D:x2-y2 P:y P:y D:z2 P:x P:x P:y D:xz D:yz -4.066 1.117 -4.066 1.117 -4.066 -4.066 1.117 -4.066 -0.074 -3.809 -0.074 -0.074 -3.809 -0.074 -0.074 -0.074 -3.809 -3.809 1.00 0.00 1.00 0.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 26 26 27 27 22 23 22 25 25 23 24 22 26 27 22 23 22 25 Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo 1.016 0.00 140 A 10.28 8.90 7.04 6.75 5.92 5.50 4.16 2.90 2.88 2.88 2.71 2.34 2.24 2.09 1.90 1.89 1.81 1.80 1.78 1.77 1.74 1.70 1.58 1.24 1.23 -1.15 1.12 1.07 1.05 2 2 1 1 1 3 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 S S D:yz D:x2-y2 D:xz S D:xy S P:y D:z2 P:y D:z2 P:z P:z D:z2 P:z D:x2-y2 P:x D:xy D:yz P:y D:yz D:x2-y2 P:y P:y P:z P:y D:xz D:xy -4.066 -4.066 -3.809 -3.809 -3.809 1.117 -3.809 1.117 -9.877 -3.809 -9.877 -3.809 -9.877 -9.877 -3.809 -9.877 -3.809 -9.877 -3.809 -3.809 -9.877 -3.809 -3.809 -0.074 -9.877 -0.074 -9.877 -3.809 -3.809 1.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 1.33 1.00 1.33 1.00 1.33 1.33 1.00 1.33 1.00 1.33 1.00 1.00 1.33 1.00 1.00 0.00 1.33 0.00 1.33 1.00 1.00 23 24 25 23 25 23 25 24 11 23 14 25 14 13 26 16 27 9 27 27 4 23 24 25 2 24 13 23 26 Mo Mo Mo Mo Mo Mo Mo Mo O Mo O Mo O O Mo O Mo O Mo Mo O Mo Mo Mo O Mo O Mo Mo 1.131 0.00 141 A 10.50 9.20 9.09 9.05 6.78 5.64 5.19 5.14 5.12 5.02 3.78 -2.81 -2.71 2.70 2.67 2.63 2.57 2.35 2.22 -2.14 1.84 1.67 1.62 1.40 -1.07 2 2 2 1 3 2 3 2 2 1 3 2 3 1 1 1 1 1 2 2 1 1 1 3 2 S S S D:xz S S S S S D:xz S P:z S D:x2-y2 D:z2 S D:yz P:z S P:x P:x D:x2-y2 P:z S P:z -4.066 -4.066 -4.066 -3.809 1.117 -4.066 1.117 -4.066 -4.066 -3.809 1.117 -0.074 1.117 -3.809 -3.809 -6.641 -3.809 -9.877 2.836 -0.074 -9.877 -3.809 -9.877 1.117 -0.074 1.00 1.00 1.00 1.00 0.00 1.00 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 1.33 1.00 1.33 0.00 0.00 24 27 26 22 24 23 26 22 25 25 27 24 25 22 25 29 27 7 29 27 7 24 13 22 23 Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo H Mo O H Mo O Mo O Mo Mo 1.332 0.00 142 A 17.10 15.32 8.96 7.88 7.07 5.90 4.15 3.66 3.21 2.71 2.19 2.18 -2.13 1.65 1.63 1.52 1.47 1.44 -1.39 1.07 1.05 1.04 -1.02 1.02 2 1 2 3 2 1 2 1 1 1 3 1 2 3 1 1 1 1 3 1 1 1 2 1 S D:x2-y2 S S S S S P:y P:x D:xz S P:z P:x S D:xy D:yz D:xz D:yz S D:yz P:y P:x P:y D:z2 -4.066 -3.809 -4.066 1.117 -4.066 -6.641 -4.066 -9.877 -9.877 -3.809 1.117 -9.877 -0.074 1.117 -3.809 -3.809 -3.809 -3.809 1.117 -3.809 -9.877 -9.877 -0.074 -3.809 1.00 1.00 1.00 0.00 1.00 1.00 1.00 1.33 1.33 1.00 0.00 1.33 0.00 0.00 1.00 1.00 1.00 1.00 0.00 1.00 1.33 1.33 0.00 1.00 22 24 26 22 27 29 25 2 19 24 25 9 25 26 26 25 22 27 27 24 19 17 22 23 Mo Mo Mo Mo Mo H Mo O O Mo Mo O Mo Mo Mo Mo Mo Mo Mo Mo O O Mo Mo 1.782 0.00 143 A 28.17 23.13 8.21 5.14 4.84 -3.93 -3.81 2.97 2.53 -2.39 2.20 2.19 2.01 1.91 1.83 1.69 1.65 1.63 1.57 1.54 1.48 1.40 1.33 1.23 1.15 1.11 1.09 -1.05 1.03 1 2 1 2 1 2 2 1 1 2 1 1 1 1 1 3 1 2 2 1 3 2 1 2 2 1 1 2 2 S S D:xy S S P:z P:x D:x2-y2 D:x2-y2 P:z D:z2 D:x2-y2 D:xz P:y P:z S P:y S P:z P:x S S D:yz P:z D:x2-y2 P:z D:yz P:y D:xy -6.641 2.836 -3.809 2.836 -6.641 -0.074 -0.074 -3.809 -3.809 10.312 -3.809 -3.809 -3.809 -9.877 -9.877 1.117 -9.877 -4.066 -0.074 -9.877 1.117 -4.066 -3.809 -0.074 4.032 -9.877 -3.809 -0.074 4.032 1.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 1.00 1.00 1.33 1.33 0.00 1.33 1.00 0.00 1.33 0.00 1.00 1.00 0.00 0.00 1.33 1.00 0.00 0.00 29 29 26 28 28 24 24 23 24 17 26 26 24 11 17 27 10 27 23 10 24 23 26 27 23 20 25 24 24 H H Mo H H Mo Mo Mo Mo O Mo Mo Mo O O Mo O Mo Mo O Mo Mo Mo Mo Mo O Mo Mo Mo 2.051 0.00 144 A 14.12 10.86 7.19 5.40 4.41 3.83 3.82 3.44 3.40 3.39 2.46 2.22 2.21 2.11 1.97 1.91 1.84 1.81 1.77 -1.74 1.58 1.46 1.42 1.34 1.23 -1.20 1.18 1.14 1.07 1.04 1 1 1 1 2 1 2 1 1 1 3 1 1 1 2 1 1 1 1 2 1 1 2 1 1 2 1 1 1 3 D:xz D:yz P:x D:x2-y2 S P:y S D:xy D:xy D:x2-y2 S P:x P:y P:x S D:z2 P:z D:xz P:z S P:y S P:y D:x2-y2 P:x P:x D:z2 P:z D:x2-y2 S -3.809 -3.809 -9.877 -3.809 -4.066 -9.877 -4.066 -3.809 -3.809 -3.809 1.117 -9.877 -9.877 -9.877 2.836 -3.809 -9.877 -3.809 -9.877 -4.066 -9.877 -6.641 -0.074 -3.809 -9.877 10.312 -3.809 -9.877 -3.809 1.117 1.00 1.00 1.33 1.00 1.00 1.33 1.00 1.00 1.00 1.00 0.00 1.33 1.33 1.33 0.00 1.00 1.33 1.00 1.33 1.00 1.33 1.00 0.00 1.00 1.33 0.00 1.00 1.33 1.00 0.00 22 27 15 22 27 15 22 27 26 27 24 6 2 7 28 25 2 25 7 24 3 28 27 24 21 15 26 8 23 25 Mo Mo O Mo Mo O Mo Mo Mo Mo Mo O O O H Mo O Mo O Mo O H Mo Mo O O Mo O Mo Mo 2.291 0.00 145 A 44.76 37.53 -7.67 -5.49 4.51 -3.53 3.16 2.58 2.26 -2.14 2.07 -1.99 1.90 1.76 1.60 1.60 1.55 1.54 -1.48 -1.45 1.42 1.41 1.36 -1.34 1.32 1.29 -1.27 1.17 1.07 -1.05 -1.01 1.01 -1.00 2 1 2 2 2 2 2 2 2 2 1 2 2 2 2 1 2 1 2 2 2 1 2 2 1 1 2 2 3 2 2 1 2 S S P:z S S S P:y P:x S P:z D:z2 P:z P:y P:z S D:x2-y2 D:xy D:yz P:y P:x D:xz D:xy D:yz S P:x P:z D:xz D:xy S D:yz P:x P:y S 2.836 -6.641 -0.074 -4.066 -4.066 -4.066 -0.074 -0.074 -4.066 -0.074 -3.809 10.312 -0.074 -0.074 -4.066 -3.809 4.032 -3.809 10.312 -0.074 4.032 -3.809 4.032 -4.066 -9.877 -9.877 4.032 4.032 1.117 4.032 10.312 -9.877 26.213 0.00 1.00 0.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 1.33 1.33 0.00 0.00 0.00 0.00 0.00 1.33 0.00 28 28 26 26 24 23 22 27 22 23 26 5 23 25 25 22 26 27 16 23 27 26 22 27 15 5 26 27 23 23 15 10 5 H H Mo Mo Mo Mo Mo Mo Mo Mo Mo O Mo Mo Mo Mo Mo Mo O Mo Mo Mo Mo Mo O O Mo Mo Mo Mo O O O 2.604 0.00 146 A 9.16 9.09 8.97 5.44 5.36 5.23 4.73 4.71 4.50 3.79 3.21 3.04 2.80 2.70 2.56 2.42 2.23 2.14 1.95 1.91 1.80 -1.61 -1.61 -1.56 1.50 1.48 1.45 1.39 1.38 -1.36 1.32 1.31 -1.22 1.15 1.13 1.12 2 1 1 1 2 2 1 2 1 3 1 1 2 1 2 2 1 2 3 2 1 2 2 2 1 3 3 1 2 2 1 1 2 2 1 3 S D:x2-y2 S D:xy P:x D:yz D:x2-y2 S S S D:z2 P:x S P:x D:xz D:yz P:y S S P:x P:y P:z P:z S P:z S S P:y D:yz P:x P:x D:yz P:z D:x2-y2 P:z S 2.836 -3.809 -6.641 -3.809 -0.074 4.032 -3.809 2.836 -6.641 1.117 -3.809 -9.877 -4.066 -9.877 4.032 4.032 -9.877 -4.066 1.117 -0.074 -9.877 10.312 -0.074 -4.066 -9.877 1.117 1.117 -9.877 4.032 10.312 -9.877 -3.809 -0.074 4.032 -9.877 1.117 0.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 1.33 1.00 1.33 0.00 0.00 1.33 1.00 0.00 0.00 1.33 0.00 0.00 1.00 1.33 0.00 0.00 1.33 0.00 0.00 1.33 1.00 0.00 0.00 1.33 0.00 29 23 29 26 24 23 24 28 28 23 23 9 26 10 23 24 10 22 24 23 2 17 23 25 16 26 25 4 26 16 1 27 24 26 10 27 H Mo H Mo Mo Mo Mo H H Mo Mo O Mo O Mo Mo O Mo Mo Mo O O Mo Mo O Mo Mo O Mo O O Mo Mo Mo O Mo Mar22-2023 16:18:57 Nodes: 1 Procs: 1 Mar22-2023 16:18:58 Nodes: 1 Procs: 1 0 Mar22-2023 16:18:58 Nodes: 1 Procs: 1 Mar22-2023 16:18:59 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar22-2023 16:19:00 Nodes: 1 Procs: 1 Mar22-2023 16:19:01 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar22-2023 16:19:02 Nodes: 1 Procs: 28 *** (NO TITLE) *** -4