NOSYM -5 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Jul11-2023 06:57:48 Hydrogen (TZP) SINGLE POINT DFT Becke88 Perdew86 TZP TZP TZP 579.61772 AuxInfo=1/1/N:1;3;4;2;13;5;6;7;8;9;10;11;12;14;15;16;17/rA:18nNbNbNbNbO1O1OOO4O1O1O1OOOO1O1H/rB:;;;s3;s4;s1s3;s2s4;s1s2s3s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;s13;/rC:1.2571,4.377,3.5572;-.2736,2.3708,7.0567;-1.6717,2.9166,4.1107;.3564,5.576,6.5303;-1.8989,1.3415,3.2144;-.9846,6.7943,6.6292;-.4338,3.7651,2.7372;-.2195,4.0977,7.9049;-.1323,3.8404,5.3185;2.3479,2.9915,4.1292;-.4583,1.2361,8.4603;2.0881,5.0886,2.0877;1.446,1.7204,6.3178;-1.8326,1.9951,5.9941;1.2807,5.9483,4.7589;-3.2118,3.8687,3.9883;1.7293,6.1548,7.5876;1.7428,2.2371,5.4852;/R:/0/N:2,3,4,1,13,11,5,16,6,17,10,12,14,8,7,15,9/E:(2,3)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:6.1,7.1,8.1,9.1,10.1,11.1,12.1,17.4 VWN Restricted Restricted Point Charge Nuclei Frozen Orbital(s) 3 1 1.93000 78.39000 conjugate-gradient 1000 1.0E-08 0.00000 t21.Nb ADF 2019 Jul11-2023 06:57:46 1 1 Niobium TZP 3d t21.O ADF 2019 Jul11-2023 06:57:47 1 1 Oxygen TZP 1s t21.H ADF 2019 Jul11-2023 06:57:45 1 1 Hydrogen TZP 44.56 2.90 49.56 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 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 -5.846 -5.592 -5.538 -5.475 -5.392 -5.253 -5.218 -5.153 -5.123 -5.053 -0.776 -0.753 -0.673 -0.432 -0.415 -0.382 -0.307 -0.074 0.119 0.137 A A A A A A A A A A A A A A A A A A A A 0.00000000022988 0.00010386265759 0.00005220252548 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Nb Nb Nb Nb O O O O O O O O O O O O O H 1.9548 2.0731 1.8863 1.8864 -0.9729 -0.9696 -1.0545 -1.0350 -1.2057 -1.0059 -0.9487 -0.9863 -0.9012 -1.0341 -1.0548 -0.9702 -0.9728 0.3111 1.9857 1.9605 2.0098 2.0100 1.9406 1.9434 1.9292 1.9329 1.9136 1.9400 1.9435 1.9384 1.8683 1.9330 1.9290 1.9433 1.9406 0.5275 6.1854 6.1510 6.2043 6.2045 5.0115 5.0038 5.1018 5.0776 5.2683 5.0433 4.9834 5.0278 5.0072 5.0767 5.1025 5.0045 5.0115 0.1614 2.8740 2.8154 2.8996 2.8990 0.0208 0.0225 0.0235 0.0245 0.0238 0.0226 0.0219 0.0201 0.0257 0.0244 0.0234 0.0224 0.0207 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Nb Nb Nb Nb O O O O O O O O O O O O O H 2.901450 2.925259 2.896484 2.896290 -1.284345 -1.273972 -1.369625 -1.344646 -1.462082 -1.180167 -1.250542 -1.302862 -0.886072 -1.343773 -1.370264 -1.274535 -1.284428 0.007832 2.189239 2.210885 2.213464 2.213486 -1.114441 -1.084873 -1.150003 -1.124383 -0.949028 -1.054623 -1.050087 -1.134523 -0.983880 -1.124681 -1.149657 -1.085695 -1.115615 0.294414 2.231706 2.239300 2.316459 2.313438 -1.099379 -1.095036 -1.204456 -1.170556 -0.983690 -1.088640 -1.043300 -1.107902 -0.971380 -1.188458 -1.232347 -1.102893 -1.098097 0.285232 0.79163924 -92.39089541 -125.50726127 155.84857035 394.14318741 -28.10417893 4.04066394 -18.03175731 -541.43399660 -376.11143010 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10 1 11 1 O O O Nb Nb O O Nb O O Nb O O Nb Nb Nb O O Nb O O Nb O Nb -8.066 2.00 36 A 12.51 9.66 8.80 7.50 6.17 4.11 3.42 3.32 3.16 3.11 2.70 2.51 2.14 2.10 1.86 1.73 1.72 1.65 1.53 1.40 1.17 1.08 1.08 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 P:z P:z P:y P:x P:y D:z2 D:x2-y2 D:z2 D:z2 D:z2 P:x P:y P:z D:xz D:xy D:xy P:x D:yz P:x P:z D:yz P:z P:y P:y -9.204 -9.204 -9.204 -9.204 -9.204 -3.169 -3.169 -3.169 -3.169 -3.169 -9.204 -9.204 -9.204 -3.169 -3.169 -3.169 -9.204 -3.169 -9.204 -9.204 -3.169 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 0.80 0.80 0.80 0.80 0.80 1.33 1.33 1.33 0.80 0.80 0.80 1.33 0.80 1.33 1.33 0.80 1.33 1.33 1.33 8 7 15 14 14 2 2 3 4 1 15 11 11 2 1 3 7 4 11 5 1 17 8 12 O O O O O Nb Nb Nb Nb Nb O O O Nb Nb Nb O Nb O O Nb O O O -7.948 2.00 37 A 13.19 7.26 6.35 4.75 4.75 4.57 4.40 4.13 3.46 3.35 3.26 3.20 3.05 2.22 2.20 2.07 1.62 1.56 1.48 1.45 1.33 1.29 1.24 1.17 1.15 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:y D:yz P:y P:y P:x P:z P:x P:z P:y D:xz D:yz P:y D:yz D:x2-y2 P:y P:x D:xy D:xz D:xy D:x2-y2 P:x P:y P:x D:x2-y2 -9.204 -9.204 -9.204 -3.169 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -3.169 -3.169 -9.204 -3.169 -3.169 -9.204 -9.204 -3.169 -3.169 -3.169 -3.169 -9.204 -9.204 -9.204 -3.169 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 0.80 0.80 1.33 1.33 0.80 0.80 0.80 0.80 1.33 1.33 1.33 0.80 14 15 8 3 7 14 8 16 7 14 15 3 1 13 2 2 10 9 1 2 2 3 16 5 15 1 O O O Nb O O O O O O O Nb Nb O Nb Nb O O Nb Nb Nb Nb O O O Nb -7.945 2.00 38 A 15.27 10.76 8.17 6.45 4.41 4.17 3.45 3.23 3.19 3.18 3.15 2.30 2.20 1.79 1.73 1.50 1.49 1.47 1.44 1.44 1.40 1.28 1.23 1.21 1.19 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:y P:x D:x2-y2 D:xz D:x2-y2 D:xy P:z D:xz P:z D:z2 D:yz P:x P:y P:z P:z D:xz P:x D:x2-y2 P:z P:x P:z D:xy P:x P:x -9.204 -9.204 -9.204 -9.204 -3.169 -3.169 -3.169 -3.169 -9.204 -3.169 -9.204 -3.169 -3.169 -9.204 -9.204 -9.204 -9.204 -3.169 -9.204 -3.169 -9.204 -9.204 -9.204 -3.169 -9.204 -9.204 1.33 1.33 1.33 1.33 0.80 0.80 0.80 0.80 1.33 0.80 1.33 0.80 0.80 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 1.33 1.33 0.80 1.33 1.33 8 15 7 7 1 4 4 2 6 1 14 1 4 15 15 10 13 2 10 3 17 6 5 4 14 13 O O O O Nb Nb Nb Nb O Nb O Nb Nb O O O O Nb O Nb O O O Nb O O -7.719 2.00 39 A 10.63 7.23 6.06 5.76 4.79 4.53 4.21 3.95 2.89 2.62 2.59 2.58 2.50 2.46 2.33 2.22 2.21 2.16 1.83 1.60 1.46 1.39 1.23 1.20 1.15 1.12 1.10 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:y D:xz P:x P:y D:xy P:x P:y P:z P:x P:z P:x P:y D:xz P:x P:y D:x2-y2 P:z D:z2 P:z P:z P:y D:z2 P:x D:xz P:z D:z2 -9.204 -9.204 -9.204 -3.169 -9.204 -9.204 -3.169 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -3.169 -9.204 -9.204 -3.169 -9.204 -3.169 -9.204 -9.204 -9.204 -3.169 -9.204 -3.169 -9.204 -3.169 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 0.80 1.33 1.33 1.33 0.80 1.33 0.80 1.33 0.80 7 15 10 2 13 13 1 11 11 8 14 5 15 8 4 10 14 3 10 1 12 14 12 4 17 1 6 2 O O O Nb O O Nb O O O O O O O Nb O O Nb O Nb O O O Nb O Nb O Nb -7.691 2.00 40 A 10.35 9.89 9.63 5.36 5.20 4.35 4.30 4.11 2.90 2.80 2.66 2.54 2.52 2.08 1.95 1.84 1.68 1.53 1.53 1.47 1.44 1.36 1.17 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 D:yz P:x P:x P:z P:z P:z P:y D:xy P:x D:yz P:x D:x2-y2 D:z2 D:yz P:z P:x P:x P:y -9.204 -9.204 -9.204 -9.204 -9.204 -3.169 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -3.169 -9.204 -3.169 -9.204 -3.169 -3.169 -3.169 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 0.80 0.80 0.80 1.33 1.33 1.33 1.33 15 7 14 13 8 1 13 8 11 7 17 5 4 10 2 11 2 3 3 15 6 12 16 O O O O O Nb O O O O O O Nb O Nb O Nb Nb Nb O O O O -7.421 2.00 41 A 14.56 11.51 7.62 6.71 6.54 4.83 3.21 3.12 2.79 2.77 2.66 2.47 2.10 2.09 1.99 1.80 1.48 1.46 1.40 1.20 1.16 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:x P:y D:xy P:x D:xy P:x P:x P:y P:y P:x D:z2 P:x D:z2 P:x P:y P:y P:z P:y P:x P:y D:x2-y2 P:y -9.204 -9.204 -3.169 -9.204 -3.169 -9.204 -9.204 -9.204 -9.204 -9.204 -3.169 -9.204 -3.169 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -3.169 -9.204 1.33 1.33 0.80 1.33 0.80 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 16 6 3 6 4 5 15 17 16 17 4 7 3 8 13 7 13 14 14 15 4 5 O O Nb O Nb O O O O O Nb O Nb O O O O O O O Nb O -7.249 2.00 42 A 12.78 12.32 10.74 10.40 6.49 5.27 5.19 4.75 3.97 3.87 3.76 2.38 1.90 1.88 1.51 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:x P:y D:x2-y2 D:xy P:z P:z P:z D:x2-y2 P:z D:xz P:y D:xz D:yz -9.204 -9.204 -9.204 -9.204 -3.169 -3.169 -9.204 -9.204 -9.204 -3.169 -9.204 -3.169 -9.204 -3.169 -3.169 1.33 1.33 1.33 1.33 0.80 0.80 1.33 1.33 1.33 0.80 1.33 0.80 1.33 0.80 0.80 16 6 5 17 4 3 6 16 17 3 5 3 16 4 4 O O O O Nb Nb O O O Nb O Nb O Nb Nb -7.214 2.00 43 A 10.65 5.71 4.45 3.96 3.93 3.64 3.03 2.81 2.80 2.75 2.73 2.71 2.62 2.23 2.21 2.12 1.93 1.87 1.85 1.78 1.76 1.74 1.68 1.67 1.56 1.51 1.49 1.36 1.36 1.30 1.25 1.23 1.16 1.14 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 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:y P:y P:z P:y D:x2-y2 P:y P:y P:z P:z P:y P:z P:y D:x2-y2 D:z2 P:x P:z D:yz P:x P:y P:x P:x P:x P:y D:xz P:y P:x D:x2-y2 D:xy P:x D:xz D:z2 P:z D:yz D:yz -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -3.169 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -3.169 -3.169 -9.204 -9.204 -3.169 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -3.169 -9.204 -9.204 -3.169 -3.169 -9.204 -3.169 -3.169 -9.204 -3.169 -3.169 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 0.80 1.33 0.80 0.80 1.33 0.80 0.80 7 15 15 13 8 11 2 5 9 11 9 14 13 12 1 1 12 12 4 14 17 9 11 13 10 3 6 17 4 1 10 2 2 10 1 3 O O O O O O Nb O O O O O O O Nb Nb O O Nb O O O O O O Nb O O Nb Nb O Nb Nb O Nb Nb -7.130 2.00 44 A 15.58 14.84 7.27 4.55 4.47 4.47 4.35 4.32 3.83 3.12 3.04 2.62 2.31 1.75 1.75 1.69 1.61 1.46 1.44 1.39 1.34 1.34 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x D:yz D:x2-y2 P:x P:x P:y P:z P:y P:z P:y D:xz P:x P:y P:y P:z P:z P:z D:xy P:x D:xz P:x P:y -9.204 -9.204 -3.169 -3.169 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -3.169 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -3.169 -9.204 -3.169 -9.204 -9.204 1.33 1.33 0.80 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 1.33 12 10 1 1 13 11 13 10 12 15 11 1 14 8 10 12 7 9 2 7 2 9 7 O O Nb Nb O O O O O O O Nb O O O O O O Nb O Nb O O -7.073 2.00 45 A 12.97 10.03 7.90 7.34 6.17 5.87 5.55 5.32 5.02 4.88 4.12 3.42 2.73 2.43 2.05 1.32 1.21 1.03 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 P:y P:z P:x P:y P:y P:x D:x2-y2 P:z D:x2-y2 P:z P:x D:yz D:xz P:z P:y D:xy D:xz D:yz D:xz -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -3.169 -9.204 -3.169 -9.204 -9.204 -3.169 -3.169 -9.204 -9.204 -3.169 -3.169 2.764 2.764 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 1.33 0.80 0.80 1.33 1.33 0.80 0.80 0.00 0.00 5 17 6 16 17 17 4 5 3 16 5 3 4 6 6 4 3 3 4 O O O O O O Nb O Nb O O Nb Nb O O Nb Nb Nb Nb -6.968 2.00 46 A 9.43 7.65 7.50 6.75 4.96 4.85 4.73 3.67 3.66 2.99 2.68 2.66 2.64 2.60 1.80 1.69 1.68 1.55 1.53 1.51 1.33 1.29 1.26 1.16 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 P:x P:y P:z P:z P:y P:x P:x P:z P:x P:y P:z D:xz P:y D:x2-y2 D:x2-y2 P:y D:yz P:y D:xz P:x P:y P:z P:x P:z P:y D:z2 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -3.169 -9.204 -3.169 -3.169 -9.204 -3.169 -9.204 -3.169 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -3.169 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 0.80 1.33 0.80 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 0.80 7 8 6 16 14 15 14 15 8 16 5 4 15 3 1 6 3 10 3 16 11 14 6 11 17 2 O O O O O O O O O O O Nb O Nb Nb O Nb O Nb O O O O O O Nb -6.897 2.00 47 A 12.89 6.70 6.28 6.15 5.87 5.84 3.47 3.47 3.45 3.40 2.44 2.41 2.40 2.38 2.37 2.35 1.87 1.63 1.52 1.47 1.40 1.21 1.18 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 2 1 1 1 P:y D:xy P:z P:y P:x P:y P:z P:z P:z P:x P:z D:x2-y2 D:xz P:x P:x D:z2 P:x P:x P:z P:x P:x D:xy P:y D:xz P:z -9.204 -3.169 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -3.169 -3.169 -9.204 -9.204 -3.169 -9.204 -9.204 -9.204 -9.204 -9.204 2.764 -9.204 -3.169 -9.204 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 0.00 1.33 0.80 1.33 10 1 10 6 13 16 12 6 14 10 16 3 4 17 8 1 7 16 5 6 15 1 12 3 7 O Nb O O O O O O O O O Nb Nb O O Nb O O O O O Nb O Nb O -6.823 2.00 48 A 16.74 14.26 8.35 7.23 5.18 3.81 3.64 3.09 2.80 2.49 2.00 1.82 1.42 1.41 1.20 1.00 1.00 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 P:y P:z P:z P:y P:y P:x P:x P:x D:xy P:z D:z2 P:y D:yz P:y P:z P:x P:y -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -3.169 -9.204 -3.169 -9.204 2.764 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 0.00 1.33 1.33 1.33 1.33 11 11 8 14 13 16 6 13 2 14 2 8 2 5 13 17 7 O O O O O O O O Nb O Nb O Nb O O O O -6.678 2.00 49 A 15.67 8.71 7.19 6.13 5.74 5.30 5.26 3.82 3.73 3.35 3.06 2.97 2.86 2.26 2.08 1.60 1.45 1.42 1.32 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 P:z P:z P:x P:z P:x P:y P:y P:x P:z P:x P:y P:y P:x P:y P:y P:z D:yz P:x P:y P:y P:x -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -3.169 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 11 7 11 8 15 14 15 14 12 13 8 13 10 11 7 14 2 8 12 10 6 O O O O O O O O O O O O O O O O Nb O O O O -6.583 2.00 50 A 10.78 7.23 7.13 5.68 5.06 4.44 3.98 3.97 3.86 3.48 3.40 3.37 3.12 2.51 2.26 2.04 1.75 1.57 1.52 1.49 1.31 1.28 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 P:x P:x P:x P:y P:z P:x P:x P:y P:z P:z P:y P:z P:y P:z D:xz P:z D:xz P:z P:y P:y P:y D:xy D:x2-y2 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -3.169 -9.204 -3.169 -9.204 -9.204 -9.204 -9.204 -3.169 -3.169 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 1.33 1.33 1.33 0.80 0.80 6 16 8 7 12 10 14 15 16 15 12 14 10 7 1 11 3 6 11 16 14 2 4 O O O O O O O O O O O O O O Nb O Nb O O O O Nb Nb -6.490 2.00 51 A 14.80 11.59 8.27 7.80 6.40 6.25 4.78 4.05 2.62 2.35 2.10 2.07 1.97 1.63 1.53 1.22 1.18 1.17 1.12 1.12 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 P:y P:z P:x P:x P:y P:x P:y P:x P:y P:z P:y P:x P:y P:z P:y D:z2 D:z2 P:z P:x P:y P:y P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -3.169 -3.169 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 1.33 1.33 1.33 1.33 13 13 13 16 8 6 6 14 16 14 15 7 9 9 10 2 1 10 9 12 5 12 O O O O O O O O O O O O O O O Nb Nb O O O O O -6.284 2.00 52 A 7.98 7.36 6.85 6.21 5.76 5.48 4.59 3.55 3.27 2.81 2.78 2.43 2.39 2.37 2.29 2.17 1.98 1.88 1.84 1.80 1.74 1.66 1.36 1.35 1.23 1.20 1.16 1 1 1 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:z P:z P:x P:z P:y P:z D:z2 P:y P:x P:x P:y P:x P:y P:x D:z2 P:x P:y P:z P:z P:x D:x2-y2 D:z2 P:x D:yz P:x -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -3.169 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -3.169 -9.204 -9.204 -9.204 -9.204 -9.204 -3.169 -3.169 -9.204 -3.169 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 0.80 1.33 11 11 17 5 17 10 12 6 4 17 11 13 13 10 14 16 3 8 10 13 8 12 1 2 5 4 7 O O O O O O O O Nb O O O O O O O Nb O O O O O Nb Nb O Nb O -6.273 2.00 53 A 12.02 10.58 8.63 6.65 6.58 5.41 5.29 3.83 3.53 2.96 2.87 2.33 2.28 2.15 2.05 1.76 1.45 1.33 1.09 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:y P:x P:y P:x P:x P:x D:z2 P:x P:x P:z P:x P:y P:x P:z D:x2-y2 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -3.169 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -3.169 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 12 10 5 10 12 11 16 17 6 5 3 9 7 15 15 14 13 9 1 O O O O O O O O O O Nb O O O O O O O Nb -6.209 2.00 54 A 16.71 11.74 9.72 8.82 6.07 4.12 3.92 2.58 2.52 2.38 2.25 1.66 1.66 1.40 1.31 1.28 1.24 1.14 1.09 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:z P:z P:x P:z P:y P:x P:z D:yz P:y P:x P:x P:x P:y D:xz -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -3.169 -9.204 -9.204 -9.204 -9.204 -9.204 -3.169 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 0.80 5 17 16 6 17 12 14 11 6 10 8 8 4 9 12 9 16 7 3 O O O O O O O O O O O O Nb O O O O O Nb -6.079 2.00 55 A 12.47 12.23 8.28 7.11 7.00 5.66 5.21 4.69 4.35 4.26 2.40 1.93 1.53 1.48 1.34 1.31 1.26 1.23 1.12 1.07 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:y P:z P:x P:z P:x P:y P:y P:y P:y P:z P:y P:x P:x P:z P:y P:y D:z2 P:z P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -3.169 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 15 7 13 13 8 14 13 15 6 7 16 16 11 16 11 11 12 14 1 17 12 O O O O O O O O O O O O O O O O O O Nb O O -6.009 2.00 56 A 28.31 10.16 6.16 5.06 4.37 3.97 3.89 3.73 3.54 3.17 3.11 1.67 1.54 1.51 1.38 1.27 1.27 1.12 1.11 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:x P:z P:y P:z P:y P:y P:z P:x P:y P:y P:y P:y P:x P:x P:x P:x P:z P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 11 11 12 7 12 8 13 15 10 9 14 5 9 10 14 15 13 17 6 11 O O O O O O O O O O O O O O O O O O O O -5.920 2.00 57 A 12.69 10.49 10.02 6.49 6.48 4.73 3.87 3.86 3.67 3.28 2.40 2.30 2.10 2.09 1.82 1.69 1.57 1.40 1.39 1.33 1.30 1.18 1.16 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:y P:z P:x P:z P:z P:y P:y P:z P:y P:z P:y P:x P:x P:z P:x P:y P:x P:y P:x P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 6 12 16 6 17 6 9 11 7 16 5 5 7 15 8 10 15 9 10 5 17 12 8 O O O O O O O O O O O O O O O O O O O O O O O -5.909 2.00 58 A 12.45 9.28 7.98 7.10 5.04 5.03 4.70 4.57 4.04 3.62 3.05 3.03 2.29 2.29 2.09 2.03 1.82 1.75 1.57 1.46 1.29 1.20 1.14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:y P:y P:x P:x P:x P:y P:z P:x P:z P:x D:z2 P:x P:y P:x P:z P:z P:y P:y P:z P:x D:xz -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -3.169 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -3.169 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 16 14 12 11 6 12 11 5 11 8 12 16 1 17 8 10 15 8 10 9 10 9 3 O O O O O O O O O O O O Nb O O O O O O O O O Nb -5.846 2.00 59 A 10.86 9.42 8.94 8.81 6.90 6.34 5.47 4.39 4.26 3.09 2.99 2.12 2.11 1.89 1.73 1.66 1.63 1.57 1.49 1.36 1.03 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:x P:x P:y P:y P:z P:z P:x P:z P:y P:x P:y P:y P:x P:z P:z P:z P:y P:x -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 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 14 10 8 10 5 16 17 6 14 15 7 17 8 11 7 11 12 8 12 11 O O O O O O O O O O O O O O O O O O O O O -5.592 2.00 60 A 14.28 12.17 8.01 6.26 5.72 5.02 4.82 4.54 3.55 3.33 3.10 3.07 2.65 2.50 2.47 1.49 1.41 1.39 1.38 1.30 1.15 1.12 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:z P:x P:x P:x P:y P:y P:x P:y P:z P:x P:y P:x P:z P:z P:y P:x P:z P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 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 17 11 9 8 13 9 17 13 12 12 14 11 14 10 15 17 11 5 16 6 O O O O O O O O O O O O O O O O O O O O O O -5.538 2.00 61 A 7.58 7.38 6.78 6.30 6.27 5.53 5.49 5.02 3.64 3.55 3.54 3.19 2.83 2.79 2.50 2.40 2.36 2.34 2.28 2.21 2.06 1.93 1.73 1.56 1.41 1.29 1 1 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:y P:x P:y P:z P:z P:x P:x P:z P:x P:y P:x P:z P:z P:y P:y P:y P:y P:z P:z P:y P:z P:z P:x -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 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 12 16 17 11 12 11 12 14 16 11 14 5 5 15 6 10 9 7 7 10 15 14 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 O O -5.475 2.00 62 A 19.05 10.23 7.54 7.36 5.70 5.49 4.89 4.15 3.93 3.45 3.01 2.35 2.14 2.11 2.05 1.65 1.53 1.34 1.11 1.05 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:x P:z P:z P:y P:z P:x P:z P:y P:z P:y P:y P:z P:z P:z P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 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 7 5 17 9 15 12 15 10 16 12 10 17 5 13 6 9 8 6 13 O O O O O O O O O O O O O O O O O O O O -5.392 2.00 63 A 9.35 7.75 7.21 6.53 5.86 5.44 4.80 4.45 4.36 4.17 3.87 3.85 3.75 3.25 3.05 3.00 2.49 2.48 1.81 1.30 1.24 1.17 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:x P:z P:y P:z P:y P:y P:z P:y P:y P:z P:x P:x P:z P:z P:y P:x P:y P:y P:y -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 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 16 17 6 7 12 12 14 5 8 9 7 9 12 9 5 15 6 7 11 16 13 O O O O O O O O O O O O O O O O O O O O O O -5.253 2.00 64 A 11.14 9.43 8.87 8.16 6.84 6.54 6.45 5.62 5.59 4.76 3.83 2.69 2.64 2.56 1.82 1.31 1.25 1.21 1.04 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:y P:y P:z P:z P:x P:x P:y P:y P:z P:x P:x P:y P:y P:y -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 5 15 17 17 10 7 5 10 7 8 10 12 14 12 12 14 15 6 9 O O O O O O O O O O O O O O O O O O O -5.218 2.00 65 A 22.96 19.23 9.02 9.01 8.69 6.85 4.65 3.66 3.08 2.68 1.56 1.07 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:y P:x P:z P:y P:z P:z P:z P:x P:x P:y -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 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 17 6 16 6 16 16 5 17 17 6 14 O O O O O O O O O O O O -5.153 2.00 66 A 23.06 15.91 9.45 8.67 7.76 7.63 5.74 4.28 4.01 2.67 2.58 2.17 1.16 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:z P:y P:x P:y P:z P:x P:z P:y P:x P:x P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 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 17 6 6 16 16 17 17 16 7 15 6 5 O O O O O O O O O O O O O -5.123 2.00 67 A 23.65 15.35 9.61 7.62 6.13 6.03 5.38 3.46 3.19 2.85 2.05 1.82 1.32 1.29 1.28 1.27 1.05 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:z P:y P:z P:y P:y P:x P:z P:z P:z P:z P:x P:y P:y -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 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 10 10 12 7 9 9 11 15 15 8 17 12 11 11 5 14 O O O O O O O O O O O O O O O O O -5.053 2.00 68 A 12.16 9.95 9.13 8.75 8.52 5.98 5.59 5.34 5.09 3.79 3.18 2.81 2.79 2.45 2.38 2.37 2.00 1.40 1.21 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:y P:x P:x P:y P:z P:x P:z P:z P:z P:z P:x P:y P:x P:x P:y P:z P:y P:x -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 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 10 12 10 9 14 8 15 7 12 5 17 17 7 5 12 15 11 11 8 O O O O O O O O O O O O O O O O O O O O -0.776 0.00 69 A 35.11 12.80 7.73 4.75 3.78 3.09 2.43 2.10 1.82 1.78 1.66 1.55 1.33 1.32 1.30 1.19 1.17 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 D:z2 D:xy D:yz D:z2 P:y P:z P:z P:y P:z P:x P:x D:xy P:x D:yz D:xy D:x2-y2 D:z2 -3.169 -3.169 -3.169 2.764 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 2.764 -9.204 -3.169 -3.169 -3.169 -3.169 0.80 0.80 0.80 0.00 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.00 1.33 0.80 0.80 0.80 0.80 2 2 2 2 11 11 14 13 13 11 8 2 13 4 4 2 3 Nb Nb Nb Nb O O O O O O O Nb O Nb Nb Nb Nb -0.753 0.00 70 A 32.89 8.23 7.10 7.03 5.27 4.84 4.64 2.42 2.08 2.01 1.67 1.58 1.33 1.27 1.21 1.14 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 D:xy P:x D:xz D:z2 D:xy D:yz D:z2 P:x D:z2 P:y P:y D:xy D:z2 P:z D:x2-y2 D:xz -3.169 -9.204 -3.169 -3.169 2.764 -3.169 -3.169 -9.204 -3.169 -9.204 -9.204 -3.169 2.764 -9.204 -3.169 2.764 0.80 1.33 0.80 0.80 0.00 0.80 0.80 1.33 0.80 1.33 1.33 0.80 0.00 1.33 0.80 0.00 2 11 2 2 2 2 3 8 4 14 11 4 2 5 2 2 Nb O Nb Nb Nb Nb Nb O Nb O O Nb Nb O Nb Nb -0.673 0.00 71 A 20.42 20.14 6.95 6.39 5.27 4.48 2.30 2.13 2.04 1.84 1.72 1.51 1.43 1.41 1.20 1.10 1.09 1.06 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 D:z2 D:z2 D:xy D:xy P:z P:z D:x2-y2 D:x2-y2 D:yz 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Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O O Nb O Nb O Nb O Nb Nb Nb Nb -0.415 0.00 73 A 8.69 7.25 6.95 5.68 5.23 5.11 4.12 4.05 3.24 3.21 3.08 2.92 2.91 2.85 2.78 2.49 2.45 2.34 -1.89 1.88 1.76 1.44 1.41 1.21 1.19 -1.17 1.02 2 1 3 1 1 1 1 1 2 1 3 1 1 1 3 3 1 2 2 2 1 1 1 1 1 1 1 S D:x2-y2 S D:yz D:xz D:xz D:yz D:xz S D:x2-y2 S P:z P:z D:x2-y2 S S D:xz S S S D:xy D:z2 P:x P:y D:xy S D:yz -4.182 -3.169 0.753 -3.169 -3.169 -3.169 -3.169 -3.169 -4.182 -3.169 0.753 -9.204 -9.204 -3.169 0.753 0.753 -3.169 -4.182 2.536 -4.182 -3.169 -3.169 -9.204 -9.204 -3.169 -6.626 -3.169 1.00 0.80 0.00 0.80 0.80 0.80 0.80 0.80 1.00 0.80 0.00 1.33 1.33 0.80 0.00 0.00 0.80 1.00 0.00 1.00 0.80 0.80 1.33 1.33 0.80 1.00 0.80 2 4 2 3 3 4 4 2 4 3 4 16 6 2 1 3 1 3 18 1 1 1 13 6 4 18 1 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O O Nb Nb Nb Nb Nb H Nb Nb Nb O O Nb H Nb -0.382 0.00 74 A 27.11 7.30 5.59 3.93 3.90 3.71 3.25 3.09 2.92 2.72 2.40 2.20 2.16 2.00 1.65 1.46 1.43 1.40 1.35 1.27 1.19 1.15 1.14 1.09 1.09 1.02 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 2 D:z2 D:xy D:xz D:x2-y2 D:z2 P:y D:xz P:z D:xz D:yz P:x P:z D:x2-y2 P:y D:x2-y2 P:z P:z D:xy D:xy S D:x2-y2 P:x D:yz D:xz P:x D:xy -3.169 -3.169 -3.169 -3.169 2.764 -9.204 -3.169 -9.204 -3.169 -3.169 -9.204 -9.204 -3.169 -9.204 -3.169 -9.204 -9.204 -3.169 -3.169 -4.182 2.764 -9.204 -3.169 2.764 -9.204 2.764 0.80 0.80 0.80 0.80 0.00 1.33 0.80 1.33 0.80 0.80 1.33 1.33 0.80 1.33 0.80 1.33 1.33 0.80 0.80 1.00 0.00 1.33 0.80 0.00 1.33 0.00 1 1 3 1 1 12 1 12 4 3 12 16 4 10 3 10 6 4 3 3 3 16 4 4 10 1 Nb Nb Nb Nb Nb O Nb O Nb Nb O O Nb O Nb O O Nb Nb Nb Nb O Nb Nb O Nb -0.307 0.00 75 A 18.57 13.74 8.84 8.51 5.60 5.30 4.77 3.76 3.04 2.88 2.83 2.29 -2.19 2.00 2.00 1.63 1.48 1.40 1.11 1.02 -1.01 3 2 3 3 1 2 2 1 1 1 1 1 2 1 1 3 1 1 1 1 1 S S S S D:xz S S D:z2 D:z2 D:x2-y2 D:yz D:xz S D:x2-y2 P:z S D:xy D:xz D:xy P:z S 0.753 -4.182 0.753 0.753 -3.169 -4.182 -4.182 -3.169 -3.169 -3.169 -3.169 -3.169 2.536 -3.169 -9.204 0.753 -3.169 -3.169 -3.169 -9.204 -6.626 0.00 1.00 0.00 0.00 0.80 1.00 1.00 0.80 0.80 0.80 0.80 0.80 0.00 0.80 1.33 0.00 0.80 0.80 0.80 1.33 1.00 1 1 4 3 3 4 3 3 4 4 4 2 18 3 16 2 3 4 4 6 18 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb H Nb O Nb Nb Nb Nb O H -0.074 0.00 76 A 9.71 6.98 6.34 5.64 5.45 5.24 5.06 3.34 3.02 2.30 2.16 1.87 1.84 1.72 1.64 1.55 1.46 1.33 1.16 1.13 1.11 1.06 1.05 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 D:z2 D:xy D:xz D:xz D:x2-y2 D:yz D:xy D:xz D:x2-y2 P:x D:z2 D:z2 P:z P:y D:xy D:z2 P:x D:xz P:x P:y P:z D:xz P:y D:xy -3.169 -3.169 -3.169 -3.169 -3.169 -3.169 -3.169 -3.169 -3.169 -9.204 -3.169 -3.169 -9.204 -9.204 -3.169 -3.169 -9.204 2.764 -9.204 -9.204 -9.204 -3.169 -9.204 -3.169 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 1.33 1.33 0.80 0.80 1.33 0.00 1.33 1.33 1.33 0.80 1.33 0.80 3 1 1 2 1 4 4 3 4 15 1 4 10 7 3 2 6 1 12 11 17 4 14 2 Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb O O Nb Nb O Nb O O O Nb O Nb 0.119 0.00 77 A 17.68 16.61 4.82 4.54 4.16 3.35 3.19 3.19 2.75 2.74 2.06 1.96 1.91 1.63 1.57 1.43 1.39 1.28 1.20 1.19 1.18 1.06 1.01 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 D:x2-y2 D:x2-y2 D:xy D:yz P:y D:yz D:x2-y2 D:x2-y2 P:x D:yz D:z2 P:y P:y D:xy P:y P:z D:x2-y2 P:x D:xz P:y P:x D:xz D:x2-y2 -3.169 -3.169 -3.169 -3.169 -9.204 -3.169 -3.169 2.764 -9.204 -3.169 -3.169 -9.204 -9.204 2.764 -9.204 -9.204 2.764 -9.204 -3.169 -9.204 -9.204 -3.169 2.764 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.00 1.33 0.80 0.80 1.33 1.33 0.00 1.33 1.33 0.00 1.33 0.80 1.33 1.33 0.80 0.00 3 4 1 1 16 3 1 4 6 4 4 17 7 3 6 5 3 15 3 12 7 1 1 Nb Nb Nb Nb O Nb Nb Nb O Nb Nb O O Nb O O Nb O Nb O O Nb Nb 0.137 0.00 78 A 15.44 13.41 10.86 8.98 5.09 4.37 3.22 3.10 2.76 2.33 1.91 1.69 1.49 1.46 1.29 1.23 1.15 1.15 1.08 1.00 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 3 D:xz D:yz D:z2 D:xz P:z P:z P:y D:yz P:z D:xz D:yz D:x2-y2 P:x P:x P:z P:x P:z D:z2 D:xy S -3.169 -3.169 -3.169 -3.169 -9.204 -9.204 -9.204 -3.169 -9.204 2.764 2.764 -3.169 -9.204 -9.204 -9.204 -9.204 -9.204 2.764 -3.169 0.753 0.80 0.80 0.80 0.80 1.33 1.33 1.33 0.80 1.33 0.00 0.00 0.80 1.33 1.33 1.33 1.33 1.33 0.00 0.80 0.00 3 4 1 4 6 16 15 3 7 3 4 4 12 8 15 14 14 1 1 3 Nb Nb Nb Nb O O O Nb O Nb Nb Nb O O O O O Nb Nb Nb 0.274 0.00 79 A 30.69 30.55 17.01 16.57 4.65 3.79 -2.79 -2.63 2.03 -1.84 -1.70 1.50 -1.47 -1.46 -1.25 -1.15 -1.02 1.02 2 2 3 3 1 1 2 2 1 2 2 1 2 2 2 2 2 1 S S S S D:x2-y2 D:x2-y2 P:y P:x D:xz P:z P:y D:xz P:y P:z P:z P:z P:x D:yz -4.182 -4.182 0.753 0.753 -3.169 -3.169 -0.867 -0.867 -3.169 -0.867 -0.867 -3.169 -0.867 -0.867 -0.867 -0.867 -0.867 -3.169 1.00 1.00 0.00 0.00 0.80 0.80 0.00 0.00 0.80 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.80 3 4 3 4 2 1 4 3 2 4 1 1 2 1 2 3 1 4 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb 0.424 0.00 80 A 42.69 22.69 22.34 13.27 3.31 -3.23 -3.20 -2.80 -2.65 -2.56 2.33 1.82 1.49 1.36 -1.11 1.01 1.01 -1.01 2 2 3 3 1 2 2 2 2 2 1 1 1 1 2 2 2 2 S S S S D:xz P:z P:z P:z P:x P:z D:z2 D:z2 D:xy D:x2-y2 P:y S S P:x -4.182 -4.182 0.753 0.753 -3.169 -0.867 -0.867 -0.867 -0.867 -0.867 -3.169 -3.169 -3.169 -3.169 -0.867 -4.182 -4.182 -0.867 1.00 1.00 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.80 0.80 0.80 0.80 0.00 1.00 1.00 0.00 1 2 1 2 2 4 1 2 1 3 3 4 2 2 2 4 3 3 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb 0.505 0.00 81 A 29.12 13.98 13.88 10.75 6.12 6.08 3.91 -2.76 2.72 2.58 2.08 1.91 -1.58 1.52 1.47 1.40 1.28 1.11 -1.07 2 2 2 3 3 3 1 2 1 2 1 1 2 1 1 1 2 1 2 S S S S S S D:xz P:y D:x2-y2 S D:xz S P:y D:xy D:x2-y2 D:yz S D:xy P:x -4.182 -4.182 -4.182 0.753 0.753 0.753 -3.169 -0.867 -3.169 2.536 -3.169 -6.626 -0.867 -3.169 -3.169 -3.169 -4.182 -3.169 -0.867 1.00 1.00 1.00 0.00 0.00 0.00 0.80 0.00 0.80 0.00 0.80 1.00 0.00 0.80 0.80 0.80 1.00 0.80 0.00 2 4 3 2 3 4 2 2 2 18 3 18 4 2 4 1 1 1 1 Nb Nb Nb Nb Nb Nb Nb Nb Nb H Nb H Nb Nb Nb Nb Nb Nb Nb 0.710 0.00 82 A 12.76 9.85 9.20 6.43 5.86 4.96 4.51 3.85 3.15 2.98 2.86 2.82 2.75 2.75 2.57 2.45 1.69 -1.67 -1.45 1.41 1.41 1.36 1.30 1.28 1.25 1 2 1 2 1 2 1 3 1 1 1 3 3 2 1 2 1 2 2 1 3 1 1 1 1 D:xz S D:x2-y2 S D:xy S 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1.33 0.80 0.80 0.80 0.00 1.33 0.80 0.00 1.33 0.80 2 2 3 1 3 2 4 4 8 14 14 11 2 11 1 1 1 2 11 2 2 8 1 Nb Nb Nb Nb Nb Nb Nb Nb O O O O Nb O Nb Nb Nb Nb O Nb Nb O Nb 1.049 0.00 84 A 23.39 7.53 6.44 5.67 3.87 2.65 2.64 2.60 2.52 2.34 2.29 2.14 2.09 1.98 1.93 1.85 1.72 1.51 1.48 1.42 1.31 1.27 1.22 1.10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 D:x2-y2 D:xz D:yz D:x2-y2 D:xy P:y D:yz P:y D:xz P:z D:xy P:z P:y D:z2 D:x2-y2 D:z2 P:z P:x D:xy P:x P:x P:y D:x2-y2 D:z2 -3.169 -3.169 -3.169 -3.169 -3.169 -9.204 -3.169 -9.204 -3.169 -9.204 -3.169 -9.204 -9.204 -3.169 -3.169 2.764 -9.204 -9.204 2.764 -9.204 -9.204 -9.204 -3.169 2.764 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 0.80 1.33 0.80 1.33 1.33 0.80 0.80 0.00 1.33 1.33 0.00 1.33 1.33 1.33 0.80 0.00 1 1 1 2 4 15 3 10 2 7 1 10 7 3 3 4 15 10 3 15 7 14 4 3 Nb Nb Nb Nb Nb O Nb O Nb O Nb O O Nb Nb Nb O O Nb O O O Nb Nb 1.130 0.00 85 A 19.74 6.93 6.92 5.16 4.91 3.94 3.78 3.11 3.05 2.78 2.66 1.92 1.85 1.81 1.68 1.48 1.37 1.31 1.21 1.21 1.13 1.07 1.02 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 D:x2-y2 D:xz D:x2-y2 D:xy P:y P:x D:x2-y2 D:z2 D:xz P:y P:x P:y D:yz D:x2-y2 P:x P:z D:yz P:z P:x P:y P:y P:z D:xz -3.169 -3.169 -3.169 -3.169 -9.204 -9.204 -3.169 -3.169 -3.169 -0.867 -0.867 -9.204 -3.169 -3.169 -9.204 -9.204 -3.169 -9.204 -9.204 -9.204 -9.204 -9.204 2.764 0.80 0.80 0.80 0.80 1.33 1.33 0.80 0.80 0.80 0.00 0.00 1.33 0.80 0.80 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 0.00 3 4 4 4 16 6 2 4 3 3 4 5 3 1 17 5 4 6 15 9 7 9 3 Nb Nb Nb Nb O O Nb Nb Nb Nb Nb O Nb Nb O O Nb O O O O O Nb 1.203 0.00 86 A 10.70 9.06 6.47 5.69 5.68 5.59 4.87 3.97 3.89 3.15 3.02 2.93 2.69 2.33 2.31 2.27 2.06 1.87 -1.86 1.60 1.59 1.48 1.44 1.39 -1.37 1.34 1.27 1.17 1.15 1.10 -1.06 1 2 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 2 1 2 2 2 1 1 1 2 D:xy S D:yz D:xy D:xz D:z2 P:x D:xz S D:z2 P:x P:y D:yz P:x P:y D:x2-y2 P:x D:xy P:y D:xz P:x P:y P:x P:z P:x D:z2 D:x2-y2 P:x D:xy P:x P:x -3.169 2.536 -3.169 -3.169 -3.169 -3.169 -0.867 -3.169 -6.626 -3.169 -9.204 -0.867 2.764 -9.204 -9.204 -3.169 -9.204 -3.169 -0.867 -3.169 -9.204 -9.204 -0.867 -9.204 -0.867 2.764 2.764 -9.204 -3.169 -9.204 9.644 0.80 0.00 0.80 0.80 0.80 0.80 0.00 0.80 1.00 0.80 1.33 0.00 0.00 1.33 1.33 0.80 1.33 0.80 0.00 0.80 1.33 1.33 0.00 1.33 0.00 0.00 0.00 1.33 0.80 1.33 0.00 3 18 1 4 4 4 3 2 18 3 16 4 4 5 17 2 14 1 1 3 8 6 4 6 2 3 3 10 2 13 14 Nb H Nb Nb Nb Nb Nb Nb H Nb O Nb Nb O O Nb O Nb Nb Nb O O Nb O Nb Nb Nb O Nb O O 1.420 0.00 87 A 18.90 9.49 7.99 5.41 4.70 4.21 3.81 3.74 3.72 3.01 2.73 2.50 1.97 1.94 1.85 1.83 1.82 1.62 1.59 1.58 1.52 1.24 1.24 -1.16 1.07 1.03 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 1 3 1 2 1 2 2 1 2 2 2 D:xy D:xy D:x2-y2 P:x P:x P:y P:y D:xz D:yz D:z2 D:z2 P:x D:z2 D:z2 S P:y S P:x D:yz P:z P:y D:x2-y2 P:x P:x D:xz P:x -3.169 -3.169 -3.169 -9.204 -9.204 -9.204 -9.204 -3.169 -3.169 -3.169 -3.169 -0.867 2.764 2.764 0.753 -9.204 0.753 -9.204 2.764 -9.204 -0.867 2.764 -9.204 9.644 2.764 -0.867 0.80 0.80 0.80 1.33 1.33 1.33 1.33 0.80 0.80 0.80 0.80 0.00 0.00 0.00 0.00 1.33 0.00 1.33 0.00 1.33 0.00 0.00 1.33 0.00 0.00 0.00 3 4 4 5 16 6 17 3 4 4 3 3 1 2 3 9 4 17 4 9 4 3 9 5 3 4 Nb Nb Nb O O O O Nb Nb Nb Nb Nb Nb Nb Nb O Nb O Nb O Nb Nb O O Nb Nb 1.474 0.00 88 A 21.71 9.54 9.06 7.52 4.63 3.90 3.71 -3.05 2.94 2.67 2.57 2.43 2.40 2.40 2.36 2.25 2.22 2.18 -2.11 2.00 -1.90 1.88 1.87 1.77 1.76 -1.75 1.65 -1.63 1.57 1.52 1.52 -1.37 1.37 -1.31 -1.30 -1.30 1.16 1.15 1.07 1 2 1 1 2 1 1 2 3 1 2 2 1 1 1 2 2 1 2 2 2 1 2 3 1 2 2 2 1 2 1 2 1 2 2 2 1 2 1 D:yz S D:xy S P:x P:y P:x P:z S P:x D:xz P:x P:y P:x P:x D:xz P:y P:y P:x P:y P:z D:xy P:x S D:x2-y2 P:x P:y S D:x2-y2 D:z2 P:y P:x D:xy D:yz P:y P:y D:yz D:yz D:z2 -3.169 2.536 -3.169 -6.626 -0.867 -9.204 -9.204 -0.867 0.753 -9.204 2.764 -0.867 -9.204 -9.204 -9.204 2.764 -0.867 -9.204 -0.867 -0.867 -0.867 -3.169 -0.867 0.753 -3.169 9.644 -0.867 -4.182 -3.169 2.764 -9.204 9.644 -3.169 2.764 9.644 9.644 -3.169 2.764 -3.169 0.80 0.00 0.80 1.00 0.00 1.33 1.33 0.00 0.00 1.33 0.00 0.00 1.33 1.33 1.33 0.00 0.00 1.33 0.00 0.00 0.00 0.80 0.00 0.00 0.80 0.00 0.00 1.00 0.80 0.00 1.33 0.00 0.80 0.00 0.00 0.00 0.80 0.00 0.80 1 18 1 18 1 15 7 2 1 10 3 3 10 12 15 1 1 7 2 4 1 4 4 2 3 15 3 2 1 4 12 7 3 1 7 15 2 2 3 Nb H Nb H Nb O O Nb Nb O Nb Nb O O O Nb Nb O Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb O O Nb Nb O O Nb Nb Nb 1.596 0.00 89 A 16.00 11.08 10.37 6.10 5.64 4.84 4.75 3.62 3.53 2.94 -2.49 2.43 2.42 2.16 1.85 1.64 1.55 -1.40 1.28 1.27 1.27 1.11 1.04 1 3 1 1 1 1 1 1 3 1 2 1 2 1 1 2 2 2 2 1 1 1 1 D:yz S D:xy D:yz D:xz S D:z2 D:z2 S D:xz S D:x2-y2 S D:xz D:yz P:y D:yz S P:y P:y S P:y P:y -3.169 0.753 -3.169 -3.169 -3.169 -6.626 -3.169 -3.169 0.753 -3.169 -4.182 -3.169 2.536 -3.169 -3.169 -0.867 2.764 24.443 -0.867 -9.204 -24.141 -9.204 -9.204 0.80 0.00 0.80 0.80 0.80 1.00 0.80 0.80 0.00 0.80 1.00 0.80 0.00 0.80 0.80 0.00 0.00 0.00 0.00 1.33 2.00 1.33 1.33 2 2 1 3 1 18 1 2 1 4 2 4 18 2 4 2 2 9 1 10 9 12 11 Nb Nb Nb Nb Nb H Nb Nb Nb Nb Nb Nb H Nb Nb Nb Nb O Nb O O O O 2.003 0.00 90 A 16.72 13.13 6.39 5.54 -5.29 5.19 4.99 4.88 4.13 4.01 3.71 3.07 2.97 -2.57 2.41 2.38 -2.22 2.21 2.02 2.00 1.97 1.88 1.87 1.86 1.76 -1.65 1.61 1.53 1.52 1.47 1.20 1.20 -1.15 1.06 1.05 -1.02 2 1 1 2 2 1 1 1 2 1 1 2 2 2 2 2 2 2 2 1 1 1 2 1 1 2 2 1 1 1 2 2 2 1 2 2 S S D:xy D:xz P:x D:yz D:xy D:xz D:xz P:x D:x2-y2 P:y D:z2 P:x D:yz D:z2 P:z D:xy D:xy P:y P:x D:yz D:x2-y2 P:x P:y P:y P:x D:xz P:y D:xz D:x2-y2 P:z P:y D:yz D:yz S 2.536 -6.626 -3.169 2.764 -0.867 -3.169 -3.169 -3.169 2.764 -9.204 -3.169 -0.867 2.764 9.644 2.764 2.764 -0.867 2.764 2.764 -9.204 -9.204 -3.169 2.764 -9.204 -9.204 -0.867 -0.867 -3.169 -9.204 -3.169 2.764 -0.867 9.644 -3.169 2.764 -4.182 0.00 1.00 0.80 0.00 0.00 0.80 0.80 0.80 0.00 1.33 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 1.33 0.80 0.00 1.33 1.33 0.00 0.00 0.80 1.33 0.80 0.00 0.00 0.00 0.80 0.00 1.00 18 18 4 2 2 3 3 4 4 9 3 3 3 9 1 1 1 3 4 5 17 4 2 6 16 1 4 3 9 1 3 4 9 1 3 3 H H Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb O Nb Nb Nb Nb Nb O O Nb Nb O O Nb Nb Nb O Nb Nb Nb O Nb Nb Nb 2.129 0.00 91 A 13.16 12.30 8.33 7.90 5.14 4.59 4.43 4.09 3.58 -3.32 -3.18 3.10 3.10 2.91 2.90 -2.79 2.77 2.63 2.40 2.36 2.17 2.07 2.02 -1.80 1.69 1.63 1.45 1.43 1.36 -1.32 1.28 1.20 1.18 -1.12 1.02 1.00 1 1 2 3 3 2 2 2 2 2 2 2 1 2 2 2 2 2 1 2 1 2 1 2 2 1 2 1 2 2 1 1 2 2 2 1 D:yz D:xz D:xz S S D:x2-y2 D:yz D:yz P:z S P:y D:xz D:yz P:x P:y P:x D:x2-y2 D:z2 D:z2 D:xz D:z2 D:x2-y2 D:yz P:z D:z2 D:x2-y2 D:x2-y2 P:z P:z P:z D:x2-y2 P:y D:xy P:x D:z2 D:xy -3.169 -3.169 2.764 0.753 0.753 2.764 2.764 2.764 -0.867 -4.182 -0.867 2.764 -3.169 -0.867 -0.867 -0.867 2.764 2.764 -3.169 2.764 -3.169 2.764 -3.169 -0.867 2.764 -3.169 2.764 -9.204 -0.867 9.644 -3.169 -9.204 2.764 9.644 2.764 -3.169 0.80 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.80 0.00 0.80 0.00 0.00 0.80 0.00 1.33 0.00 0.00 0.80 1.33 0.00 0.00 0.00 0.80 2 1 1 2 1 4 3 2 3 1 2 3 1 4 1 1 2 2 2 4 1 1 3 2 4 2 3 9 4 16 1 9 2 12 1 4 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb O Nb O Nb O Nb Nb 2.245 0.00 92 A 14.29 13.11 6.24 5.28 4.94 4.79 4.70 4.40 4.17 4.16 3.98 3.61 3.30 3.23 3.00 2.92 2.88 -2.85 2.78 2.28 2.11 -2.03 2.01 1.91 -1.80 1.79 1.65 1.60 1.45 1.38 -1.33 -1.31 -1.24 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 3 3 2 2 1 4 2 4 2 2 2 1 2 2 1 2 2 2 S S D:yz D:x2-y2 P:y D:xy D:yz P:x D:xz D:xz D:x2-y2 D:yz D:xy S D:xy S S P:x P:y D:xy S P:x S P:z P:y P:x D:xy P:z S D:yz P:y P:x P:y -4.182 -4.182 2.764 2.764 -0.867 2.764 2.764 -0.867 2.764 2.764 2.764 2.764 2.764 0.753 2.764 0.753 0.753 -0.867 -0.867 -3.169 9.782 -0.867 9.782 -0.867 -0.867 -0.867 -3.169 -0.867 2.536 -3.169 9.644 9.644 -0.867 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.80 0.00 0.00 0.00 1 2 4 4 3 1 2 4 3 2 3 1 3 4 2 3 1 2 2 3 1 3 2 2 4 1 4 1 18 4 17 5 1 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb H Nb O O Nb 2.365 0.00 93 A 15.48 15.26 12.40 10.49 5.56 4.63 4.18 3.54 3.14 3.09 2.89 2.51 2.49 2.49 2.45 -2.44 -2.40 2.26 2.25 -2.10 -2.06 2.02 1.95 1.94 1.77 1.74 -1.53 -1.40 1.31 1.26 1 1 1 1 2 1 2 1 2 2 1 1 2 1 2 2 2 3 2 2 2 2 3 1 2 2 2 2 2 1 D:yz D:yz D:xz D:xz D:z2 D:z2 D:z2 D:z2 D:yz D:yz P:z P:y D:xy P:z S P:y P:y S D:xz P:z P:z S S P:x D:xz D:xy P:x P:x D:xy P:y -3.169 -3.169 -3.169 -3.169 2.764 -3.169 2.764 -3.169 2.764 2.764 -9.204 -9.204 2.764 -9.204 -4.182 -0.867 -0.867 0.753 2.764 -0.867 -0.867 -4.182 0.753 -9.204 2.764 2.764 -0.867 -0.867 2.764 -9.204 0.80 0.80 0.80 0.80 0.00 0.80 0.00 0.80 0.00 0.00 1.33 1.33 0.00 1.33 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.33 0.00 0.00 0.00 0.00 0.00 1.33 4 3 4 3 1 3 2 4 4 3 15 8 1 14 3 1 2 3 4 1 2 4 4 7 3 3 1 2 4 9 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O O Nb O Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb O 2.534 0.00 94 A 17.45 15.59 12.70 10.75 6.87 6.01 4.21 3.76 3.26 2.97 2.28 2.17 2.10 2.00 1.80 1.77 1.71 1.53 1.28 -1.13 1.04 1.02 1.00 2 2 2 2 2 2 2 2 2 1 2 1 2 1 2 2 2 1 1 2 2 2 2 D:x2-y2 D:x2-y2 D:x2-y2 D:x2-y2 D:xz D:xz D:xz D:xz D:yz D:x2-y2 D:yz D:xz D:yz D:x2-y2 D:yz D:xy P:x D:yz D:xy P:x P:y P:y D:z2 2.764 2.764 2.764 2.764 2.764 2.764 2.764 2.764 2.764 -3.169 2.764 -3.169 2.764 -3.169 2.764 2.764 -0.867 -3.169 -3.169 9.644 -0.867 -0.867 2.764 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.80 0.00 0.80 0.00 0.00 0.00 0.80 0.80 0.00 0.00 0.00 0.00 1 4 2 3 1 3 2 4 2 3 4 4 1 4 3 2 4 3 4 5 3 2 1 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb 2.537 0.00 95 A 12.60 9.92 9.80 9.69 7.80 7.68 4.27 3.94 3.15 2.61 2.53 2.45 2.34 2.31 2.29 2.08 2.04 -2.01 1.94 -1.93 1.75 1.71 1.71 1.64 -1.59 1.56 1.42 -1.40 -1.36 1.36 -1.32 1.31 -1.30 1.16 -1.15 -1.12 1.06 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 1 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 D:z2 D:z2 D:z2 D:z2 P:z P:z D:xy D:xy D:xy D:xy D:z2 D:yz P:y D:yz P:y P:y P:y P:z P:z P:z D:z2 P:x D:z2 P:x P:y P:z D:z2 P:y P:y D:x2-y2 P:z D:xz P:z P:x P:z P:z P:x 2.764 2.764 2.764 2.764 -0.867 -0.867 2.764 2.764 2.764 2.764 -3.169 2.764 -0.867 2.764 -0.867 -0.867 -0.867 9.644 -0.867 9.644 -3.169 -0.867 -3.169 -0.867 9.644 -0.867 -3.169 9.644 9.644 2.764 9.644 2.764 9.644 -0.867 9.644 9.644 -0.867 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.80 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 3 4 3 4 1 4 2 3 2 1 4 3 3 2 1 5 1 17 4 3 1 4 11 2 3 12 14 2 11 2 8 2 7 12 1 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb O Nb Nb Nb Nb O Nb Nb O O Nb O Nb O Nb O O Nb 2.597 0.00 96 A 13.62 11.11 7.23 6.89 6.77 6.37 5.95 5.84 5.19 4.97 4.97 4.91 4.78 4.67 4.56 -4.48 -3.00 2.55 2.47 2.41 -2.36 2.34 2.29 -2.04 -2.03 -1.82 1.78 1.59 1.56 1.47 1.45 -1.44 1.14 -1.12 -1.08 -1.07 2 2 2 2 2 2 2 2 2 2 3 2 1 3 1 2 2 2 1 1 2 1 2 2 2 2 2 1 1 1 1 2 1 2 2 2 D:yz D:xz D:xz D:xz D:x2-y2 D:yz P:x D:x2-y2 D:yz D:x2-y2 S P:y D:xy S D:z2 S S D:x2-y2 D:yz D:xz P:y D:yz P:x P:z P:z P:x D:z2 P:z D:z2 P:y D:xz P:y D:x2-y2 P:z S D:xy 2.764 2.764 2.764 2.764 2.764 2.764 -0.867 2.764 2.764 2.764 0.753 -0.867 -3.169 0.753 -3.169 -4.182 -4.182 2.764 -3.169 -3.169 -0.867 -3.169 -0.867 9.644 9.644 9.644 2.764 -9.204 -3.169 -9.204 -3.169 9.644 -3.169 9.644 24.443 2.764 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.80 1.00 1.00 0.00 0.80 0.80 0.00 0.80 0.00 0.00 0.00 0.00 0.00 1.33 0.80 1.33 0.80 0.00 0.80 0.00 0.00 0.00 1 2 4 3 3 4 1 4 3 1 2 2 1 1 1 1 2 2 2 1 1 1 2 10 13 11 1 10 2 10 4 12 3 6 10 1 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O O O Nb O Nb O Nb O Nb O O Nb 2.937 0.00 97 A 16.55 7.89 7.17 6.90 5.93 5.82 4.99 4.88 3.41 3.39 3.28 3.17 3.02 2.84 2.57 -2.50 -2.45 2.45 2.34 2.34 2.31 2.30 2.15 2.03 1.85 1.79 -1.66 -1.62 1.61 1.57 -1.55 -1.53 -1.51 1.51 1.39 -1.22 -1.12 1.11 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 2 1 1 1 1 2 2 2 1 2 2 2 1 2 2 2 3 3 2 2 1 D:xy D:xy D:xz D:yz D:xy D:x2-y2 S D:xy S D:xy S S D:z2 D:yz D:x2-y2 P:x P:x P:x D:xz D:xy D:xz D:x2-y2 D:z2 P:y D:xz D:xy P:x S D:z2 D:x2-y2 P:y P:x S S S P:y P:y S 2.764 2.764 2.764 2.764 2.764 2.764 -4.182 2.764 -4.182 -3.169 -4.182 -4.182 2.764 -3.169 2.764 -0.867 -0.867 -0.867 -3.169 -3.169 -3.169 -3.169 2.764 -0.867 2.764 -3.169 9.644 24.443 2.764 -3.169 -0.867 9.644 24.443 0.753 0.753 9.644 -0.867 -6.626 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.80 1.00 1.00 0.00 0.80 0.00 0.00 0.00 0.00 0.80 0.80 0.80 0.80 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 2 4 1 2 3 1 2 1 1 4 4 3 2 3 3 1 2 3 1 2 4 3 4 4 2 3 11 5 3 1 2 12 17 3 4 11 3 18 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O O Nb Nb Nb O O Nb Nb O Nb H 2.986 0.00 98 A 23.05 14.51 12.66 12.63 -11.32 -10.91 10.42 10.33 9.27 9.01 6.61 6.56 6.44 5.94 5.60 4.37 4.28 -4.12 -3.68 -3.63 3.41 -3.28 -3.09 -2.61 -2.60 -2.48 -2.36 2.34 1.62 1.58 -1.53 1.52 1.07 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 1 1 D:x2-y2 D:xz D:yz D:x2-y2 P:z P:z D:xz D:x2-y2 D:z2 D:z2 D:x2-y2 D:yz D:xz D:xy D:xy D:z2 D:z2 P:y P:z P:y D:xz P:y P:y P:x P:z P:x P:x D:yz D:yz D:yz P:x D:xz D:x2-y2 2.764 2.764 2.764 2.764 -0.867 -0.867 2.764 2.764 2.764 2.764 2.764 2.764 2.764 2.764 2.764 2.764 2.764 -0.867 -0.867 -0.867 2.764 -0.867 -0.867 -0.867 -0.867 -0.867 -0.867 2.764 2.764 -3.169 -0.867 -3.169 -3.169 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.80 0.80 2 3 4 1 3 4 2 4 3 4 3 1 4 3 1 1 2 2 2 4 1 1 3 2 1 3 4 3 2 4 1 3 3 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb 3.338 0.00 99 A 30.68 29.91 11.09 11.02 10.33 -9.85 -8.01 7.99 6.23 5.97 -5.76 5.34 -4.90 4.31 3.31 2.67 2.60 2.46 2.29 -2.17 -1.96 1.92 -1.79 1.65 1.39 -1.24 -1.11 -1.02 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 4 2 4 D:z2 D:z2 D:xy D:xz D:yz S S D:xy D:yz D:xz P:z P:z P:z P:z D:x2-y2 D:x2-y2 P:y D:z2 D:xy P:y P:x D:z2 P:y D:yz D:xy S S S 2.764 2.764 2.764 2.764 2.764 -4.182 -4.182 2.764 2.764 2.764 -0.867 -0.867 -0.867 -0.867 2.764 2.764 -0.867 -3.169 2.764 -0.867 -0.867 -3.169 -0.867 2.764 2.764 9.782 24.443 9.782 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 3 4 3 2 1 1 2 4 4 3 3 2 4 1 4 2 2 4 1 4 2 3 3 2 2 2 12 1 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb 3.443 0.00 100 A 23.77 23.09 -12.56 -12.04 10.05 8.93 6.78 6.05 5.78 4.70 4.56 3.97 3.39 2.99 2.93 2.88 2.84 2.82 2.67 2.34 2.13 -2.12 1.99 1.77 1.75 1.57 1.56 1.47 -1.35 1.15 1.12 -1.09 -1.08 -1.04 -1.02 -1.02 -1.01 -1.01 2 2 2 2 2 2 2 2 2 1 1 2 2 2 3 3 2 2 2 2 2 2 1 1 2 2 1 1 2 1 1 2 2 2 2 2 2 2 D:z2 D:z2 S S D:yz D:xy D:xz D:xy D:yz D:z2 D:z2 D:yz P:y P:z S S D:xz D:xz D:x2-y2 P:z P:x P:x P:z D:xy D:z2 D:z2 D:xy P:z P:y D:xy D:xy S P:z S P:y P:z D:xy P:z 2.764 2.764 -4.182 -4.182 2.764 2.764 2.764 2.764 2.764 -3.169 -3.169 2.764 -0.867 -0.867 0.753 0.753 2.764 2.764 2.764 -0.867 -0.867 -0.867 -9.204 -3.169 2.764 2.764 -3.169 -9.204 -0.867 -3.169 -3.169 24.443 -0.867 24.443 -0.867 9.644 2.764 -0.867 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.80 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.80 0.00 0.00 0.80 1.33 0.00 0.80 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1 2 3 4 3 1 4 2 4 2 1 1 4 4 3 4 3 2 2 3 3 4 15 4 4 3 2 14 1 1 3 17 2 5 2 8 4 1 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb O Nb Nb Nb O Nb O Nb O Nb Nb 3.567 0.00 101 A 9.05 9.05 8.36 7.86 5.18 4.74 4.08 -4.05 3.84 3.77 3.44 3.27 3.16 2.97 2.66 2.58 2.36 2.19 -2.13 2.00 1.96 1.74 -1.67 1.64 1.58 -1.53 1.43 1.40 -1.39 -1.33 1.29 1.23 1.14 1.10 1.09 1.05 1.04 1.00 2 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 2 2 3 1 2 3 2 2 2 1 1 1 1 1 4 1 4 S S D:yz S D:yz D:xz D:xz S P:y D:yz P:z P:z P:x S P:z D:yz D:z2 P:z P:z D:z2 D:yz D:xz S S P:y P:y S D:xz P:z P:z D:xz D:x2-y2 P:x D:z2 D:z2 S P:x S -4.182 -4.182 -3.169 2.536 -3.169 -3.169 -3.169 -4.182 -9.204 -3.169 -9.204 -9.204 -9.204 -6.626 -9.204 -3.169 -3.169 -9.204 -0.867 -3.169 2.764 2.764 -4.182 0.753 -9.204 9.644 0.753 2.764 9.644 9.644 -3.169 -3.169 -9.204 -3.169 -3.169 9.782 -9.204 9.782 1.00 1.00 0.80 0.00 0.80 0.80 0.80 1.00 1.33 0.80 1.33 1.33 1.33 1.00 1.33 0.80 0.80 1.33 0.00 0.80 0.00 0.00 1.00 0.00 1.33 0.00 0.00 0.00 0.00 0.00 0.80 0.80 1.33 0.80 0.80 0.00 1.33 0.00 3 4 2 18 3 4 1 2 8 1 14 15 7 18 11 4 3 12 2 1 2 1 1 4 11 8 3 3 14 15 3 2 9 2 4 4 12 3 Nb Nb Nb H Nb Nb Nb Nb O Nb O O O H O Nb Nb O Nb Nb Nb Nb Nb Nb O O Nb Nb O O Nb Nb O Nb Nb Nb O Nb 3.703 0.00 102 A 17.25 14.45 13.94 13.04 11.24 10.32 9.09 8.94 -7.58 6.82 6.43 5.15 -3.83 -3.80 3.63 -3.57 -3.56 -3.53 -3.50 3.07 -3.03 -2.66 2.26 2.12 2.10 1.87 1.69 1.68 1.61 -1.53 1.50 1.38 1.34 -1.33 1.27 -1.06 -1.04 1.01 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 1 1 2 2 1 2 2 2 1 2 1 2 1 2 2 2 D:x2-y2 D:xy D:xz D:x2-y2 D:x2-y2 D:yz D:xy D:xz S D:xy D:yz D:xz S S D:x2-y2 S P:z P:z P:y D:z2 S P:x D:yz D:xy D:z2 D:xz D:xz D:z2 D:z2 P:x P:x P:y D:x2-y2 P:x P:y S P:y P:z 2.764 2.764 2.764 2.764 2.764 2.764 2.764 2.764 -4.182 2.764 2.764 2.764 -6.626 -4.182 2.764 -4.182 -0.867 -0.867 -0.867 2.764 -4.182 -0.867 -3.169 -3.169 2.764 2.764 -3.169 2.764 2.764 -0.867 -9.204 -0.867 -3.169 9.644 -9.204 2.536 -0.867 -0.867 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.80 0.80 0.00 0.00 0.80 0.00 0.00 0.00 1.33 0.00 0.80 0.00 1.33 0.00 0.00 0.00 4 1 2 2 3 1 3 4 1 2 3 1 18 3 1 4 2 1 2 4 2 1 4 3 2 3 3 3 1 3 17 3 4 17 5 18 4 4 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb H Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb O O H Nb Nb 3.908 0.00 103 A 9.48 9.10 7.64 6.61 6.02 5.75 5.24 4.77 4.69 4.67 3.76 3.66 3.17 2.81 2.72 2.63 2.44 2.40 2.33 2.11 -1.85 -1.81 1.75 -1.71 1.62 -1.59 1.49 1.45 1.37 1.23 1.21 -1.20 1.14 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 1 3 2 2 2 2 2 2 2 2 3 1 1 2 2 D:x2-y2 D:xz D:x2-y2 S D:yz D:xy S D:xy S D:yz D:z2 D:xz D:x2-y2 D:xy P:z S D:yz S D:xz S S S P:x P:y D:z2 P:z D:x2-y2 S S D:xz D:yz P:z P:y 2.764 2.764 2.764 -4.182 2.764 2.764 -4.182 2.764 -4.182 2.764 2.764 2.764 2.764 2.764 -0.867 2.536 2.764 0.753 -3.169 0.753 24.443 24.443 -0.867 9.644 2.764 9.644 2.764 -4.182 0.753 -3.169 -3.169 -0.867 -0.867 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.80 0.80 0.00 0.00 4 3 1 2 1 2 3 3 4 2 2 1 2 1 2 18 4 4 1 2 9 11 1 12 1 10 3 1 3 3 4 1 2 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb H Nb Nb Nb Nb O O Nb O Nb O Nb Nb Nb Nb Nb Nb Nb 3.963 0.00 104 A 23.07 21.97 13.78 -12.09 -11.98 11.96 6.17 6.17 5.98 5.03 5.02 4.76 3.73 3.34 -3.10 -2.81 -2.10 2.05 1.89 -1.85 1.85 -1.69 -1.59 1.54 1.50 -1.42 -1.31 1.26 1.24 1.19 1.14 -1.12 -1.10 -1.09 -1.01 1.00 2 2 2 2 2 2 2 2 3 2 2 3 2 2 2 2 2 2 1 2 2 2 4 2 2 2 4 2 1 1 1 2 2 2 2 2 D:xy D:xy D:yz S S D:yz D:xz D:xz S D:z2 D:z2 S P:x D:x2-y2 S S P:z P:y P:y P:y D:z2 P:y S D:xy D:z2 P:z S D:x2-y2 P:x P:z D:x2-y2 P:z P:z P:x P:y P:y 2.764 2.764 2.764 -4.182 -4.182 2.764 2.764 2.764 0.753 2.764 2.764 0.753 -0.867 2.764 24.443 24.443 -0.867 -0.867 -9.204 9.644 2.764 -0.867 9.782 2.764 2.764 -0.867 9.782 2.764 -9.204 -9.204 -3.169 9.644 9.644 9.644 9.644 9.644 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 1.33 0.80 0.00 0.00 0.00 0.00 0.00 4 3 4 4 3 3 3 4 3 2 1 4 3 4 16 6 4 4 5 17 3 3 4 1 4 3 3 3 17 17 4 5 17 5 5 9 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O O Nb Nb O O Nb Nb Nb Nb Nb Nb Nb Nb O O Nb O O O O O 4.093 0.00 105 A 14.63 13.62 9.22 7.13 6.61 6.52 5.48 3.68 2.86 2.76 2.68 -2.17 -2.02 1.96 1.95 1.93 1.90 1.82 1.79 1.77 1.68 -1.45 1.30 1.24 1.21 1.20 1.13 -1.05 1.04 1.01 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 1 2 1 2 1 2 2 2 3 2 D:xy D:xy D:z2 D:xz D:z2 S D:xz D:x2-y2 D:z2 P:y D:xy P:x P:z D:xz S D:xy D:yz P:x P:z D:xz P:z S D:yz D:yz P:y D:yz S P:x S S 2.764 2.764 2.764 2.764 2.764 -4.182 2.764 2.764 2.764 -0.867 2.764 9.644 9.644 2.764 2.536 -3.169 2.764 -0.867 -0.867 -3.169 -9.204 24.443 -3.169 2.764 -9.204 2.764 -4.182 9.644 0.753 -4.182 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.80 1.33 0.00 0.80 0.00 1.33 0.00 1.00 0.00 0.00 1.00 1 2 1 2 2 1 1 3 3 1 4 11 13 4 18 2 4 2 1 1 12 12 2 1 10 3 3 7 3 4 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O O Nb H Nb Nb Nb Nb Nb O O Nb Nb O Nb Nb O Nb Nb 4.594 0.00 106 A 35.56 28.36 -8.77 -8.28 7.14 6.32 4.92 4.78 4.50 4.06 3.67 3.01 -2.86 2.56 2.19 2.15 -2.11 2.11 2.09 2.09 -2.00 1.97 1.92 1.81 -1.79 1.67 1.64 -1.54 -1.49 1.25 -1.17 -1.17 -1.13 -1.10 -1.05 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 1 2 1 2 1 2 2 2 2 2 1 1 2 2 2 2 1 4 2 1 D:yz D:xz S S D:x2-y2 D:xz D:x2-y2 D:x2-y2 D:yz D:xz D:x2-y2 D:xy P:y S D:yz P:y P:x P:z P:z P:z P:z D:yz P:z P:z P:y D:yz P:x P:z P:x D:z2 P:x D:yz S P:y D:xz 2.764 2.764 -4.182 -4.182 2.764 2.764 2.764 2.764 2.764 2.764 2.764 2.764 -0.867 0.753 2.764 -9.204 9.644 -9.204 9.644 -9.204 -0.867 2.764 -0.867 -0.867 9.644 -3.169 -9.204 -0.867 9.644 2.764 -0.867 -3.169 9.782 9.644 -3.169 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 1.33 0.00 1.33 0.00 0.00 0.00 0.00 0.00 0.80 1.33 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.80 2 1 1 2 1 3 2 4 4 4 3 2 2 1 1 11 12 11 9 12 2 3 3 4 11 1 12 1 15 2 1 2 2 14 1 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O O O O O Nb Nb Nb Nb O Nb O Nb O Nb Nb Nb Nb O Nb Jul11-2023 06:57:45 Nodes: 1 Procs: 1 Jul11-2023 06:57:45 Nodes: 1 Procs: 1 0 Jul11-2023 06:57:45 Nodes: 1 Procs: 1 Jul11-2023 06:57:46 Nodes: 1 Procs: 1 Niobium (TZP, 3d frozen) 0 Jul11-2023 06:57:47 Nodes: 1 Procs: 1 Jul11-2023 06:57:47 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jul11-2023 06:57:48 Nodes: 1 Procs: 24 *** (NO TITLE) *** -5