NOSYM -3 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Jun23-2023 17:14:41 Niobium (TZP, 3d frozen) SINGLE POINT DFT Becke88 Perdew86 TZP TZP 688.5235 AuxInfo=1/0/N:3;8;14;15;18;1;2;4;5;6;7;9;10;11;12;13;16;17;19/rA:19nOO1NbO1OOO1NbO1O5OOONbNbOO1NbO/rB:;;;s3;s3;s3;s4s5;;s3s8;s8;;s3;s1s6s10s12;s9s10s12s13;s8s14;s14;s1s2s10s11;s15s18;/rC:5.1406,7.3122,11.0366;4.2387,4.8426,12.4412;4.7099,6.8069,6.3418;8.2416,4.4209,8.307;6.1202,5.4364,6.5692;5.3819,8.4098,7.1515;4.7249,7.0643,4.5729;6.6989,5.312,8.4631;.6865,7.3931,8.6783;4.5772,6.1876,8.5804;5.9058,4.4498,10.0645;3.3764,8.5841,9.1816;2.7716,6.7549,6.7357;5.4232,8.2545,9.2155;2.43,6.9941,8.6767;7.1331,7.1031,8.996;6.0717,9.8393,9.7008;4.4335,5.544,10.8085;2.5541,5.7673,10.2305;/R:/0/N:3,8,15,18,14,7,4,9,2,17,5,13,11,19,6,16,12,1,10/E:(1,2,3,4)(6,7,8,9)(11,12,13,14)(15,16,17,18)/CRV:5.6,6.1,7.1,8.1,9.1,10.1,19.5 VWN 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 Jun23-2023 17:14:40 1 1 Oxygen TZP 1s t21.Nb ADF 2019 Jun23-2023 17:14:39 1 1 Niobium TZP 3d 35.40 4.98 42.13 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 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 -6.808 -6.807 -6.754 -6.574 -6.434 -6.432 -6.373 -6.223 -6.131 -6.129 -2.995 -2.140 -1.930 -1.908 -1.538 -1.523 -1.514 -1.313 -1.304 -1.300 A A A A A A A A A A A A A A A A A A A A 0.00000000026284 0.00013911805969 0.00005910586532 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O Nb O O O O Nb O O O O O Nb Nb O O Nb O -0.9893 -0.8870 2.1419 -0.8864 -1.0180 -0.9892 -0.8871 2.1405 -0.8865 -1.1955 -1.0180 -0.9874 -1.0178 2.0640 2.1402 -0.9872 -0.8617 2.1428 -1.0180 1.9459 1.9542 1.9309 1.9538 1.9394 1.9459 1.9543 1.9345 1.9537 1.9176 1.9395 1.9460 1.9395 1.9896 1.9344 1.9459 1.9576 1.9307 1.9395 5.0176 4.9076 6.1186 4.9076 5.0531 5.0174 4.9077 6.1167 4.9078 5.2540 5.0530 5.0156 5.0528 6.1385 6.1165 5.0156 4.8780 6.1179 5.0529 0.0258 0.0252 2.8087 0.0250 0.0255 0.0258 0.0252 2.8084 0.0250 0.0239 0.0255 0.0257 0.0255 2.8079 2.8090 0.0257 0.0261 2.8086 0.0256 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 19 O O Nb O O O O Nb O O O O O Nb Nb O O Nb O -1.280746 -1.178747 2.925946 -1.178821 -1.299016 -1.280718 -1.178966 2.928751 -1.178905 -1.497904 -1.299003 -1.278965 -1.298872 2.965880 2.928665 -1.278889 -1.146811 2.926176 -1.299053 -1.052627 -0.963363 2.234163 -0.964421 -1.076784 -1.052232 -0.963560 2.235323 -0.964610 -0.967962 -1.076633 -1.052908 -1.076499 2.309042 2.234951 -1.052648 -0.907356 2.234337 -1.076212 -1.114270 -0.917164 2.320319 -0.920290 -1.136561 -1.124331 -0.907150 2.338712 -0.907588 -1.158450 -1.140976 -1.126393 -1.137054 2.363671 2.322878 -1.113898 -0.838177 2.331916 -1.135194 -70.36403514 -99.94542898 -126.92397966 176.20976939 404.97373380 -523.19937091 -684.71053439 58.16163562 -965.62591423 -463.13536942 -108.9606 169.1288 -86.1835 -136.3339 -14.2545 -176.6036 -22.774 2.00 21 A 22.72 9.90 9.77 9.70 9.69 6.59 6.56 6.39 6.36 3.00 1.43 1.13 1.12 1.09 1.08 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 S S S S S S S S S S S S S S S -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -4.182 -24.141 -24.141 -24.141 -24.141 -24.141 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 2.00 2.00 2.00 2.00 8 14 9 11 4 1 5 10 12 17 13 7 3 2 6 O O O O O O O O O Nb O O O O O -22.385 2.00 22 A 13.26 13.13 12.54 12.51 10.18 9.95 9.61 9.57 -3.59 1 1 1 1 1 1 1 1 2 S S S S S S S S S -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -4.182 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 5 1 12 10 14 9 11 4 17 O O O O O O O O Nb -22.258 2.00 23 A 23.60 23.44 22.32 22.28 3.53 1 1 1 1 1 S S S S D:z2 -24.141 -24.141 -24.141 -24.141 -3.169 2.00 2.00 2.00 2.00 0.80 5 1 10 12 17 O O O O Nb -22.214 2.00 24 A 28.83 27.80 11.89 11.82 6.03 5.51 -1.29 -1.26 1 1 1 1 1 1 2 2 S S S S S S S S -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -4.182 -4.182 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 14 4 11 9 10 12 18 16 O O O O O O Nb Nb -22.207 2.00 25 A 27.96 27.95 11.73 11.41 6.83 6.11 -1.29 -1.27 1.04 1 1 1 1 1 1 2 2 2 S S S S S S S S P:z -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -4.182 -4.182 -0.867 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 0.00 11 9 14 4 1 5 19 15 18 O O O O O O Nb Nb Nb -22.169 2.00 26 A 53.04 5.04 4.66 4.39 3.63 3.46 3.05 2.96 2.80 2.43 1.63 1.55 1.54 1.52 1.40 1.28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S D:z2 S D:z2 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -3.169 -24.141 -3.169 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.80 2.00 0.80 8 12 10 4 11 9 5 14 13 1 7 3 2 15 6 19 O O O O O O O O O O O O O Nb O Nb -21.977 2.00 27 A 40.23 40.16 3.16 3.09 2.81 2.72 1 1 1 1 1 1 S S S S S S -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 2.00 2.00 2.00 2.00 2.00 2.00 12 10 14 4 9 11 O O O O O O -21.971 2.00 28 A 39.53 39.46 3.64 3.44 3.09 3.06 1 1 1 1 1 1 S S S S S S -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 2.00 2.00 2.00 2.00 2.00 2.00 1 5 11 9 4 14 O O O O O O -21.818 2.00 29 A 23.42 23.30 23.26 22.64 1 1 1 1 S S S S -24.141 -24.141 -24.141 -24.141 2.00 2.00 2.00 2.00 4 11 9 14 O O O O -21.264 2.00 30 A 82.37 -2.32 2.16 2.15 2.13 2.08 2.01 1.68 1.52 1.47 1.41 1 2 1 1 1 1 1 2 1 1 1 S P:y S P:y S S S S D:x2-y2 D:xy S -24.141 -0.867 -24.141 -34.742 -24.141 -24.141 -24.141 -4.182 -3.169 -3.169 -24.141 2.00 0.00 2.00 2.00 2.00 2.00 2.00 1.00 0.80 0.80 2.00 13 17 3 17 7 2 6 17 17 17 8 O Nb O Nb O O O Nb Nb Nb O -21.094 2.00 31 A 46.56 43.99 2.67 1.76 1.35 1.16 1.14 1 1 1 1 1 1 1 S S D:z2 D:z2 P:z P:z D:yz -24.141 -24.141 -3.169 -3.169 -34.742 -34.742 -3.169 2.00 2.00 0.80 0.80 2.00 2.00 0.80 2 6 15 19 15 19 19 O O Nb Nb Nb Nb Nb -21.086 2.00 32 A 49.90 40.49 1.78 1.60 1.20 1.08 1 1 1 1 1 1 S S D:xy D:x2-y2 P:x P:x -24.141 -24.141 -3.169 -3.169 -34.742 -34.742 2.00 2.00 0.80 0.80 2.00 2.00 3 7 16 18 18 16 O O Nb Nb Nb Nb -21.075 2.00 33 A 26.49 25.28 23.82 16.50 1.47 -1.01 1 1 1 1 1 2 S S S S D:z2 P:z -24.141 -24.141 -24.141 -24.141 -3.169 -0.867 2.00 2.00 2.00 2.00 0.80 0.00 6 7 2 3 15 15 O O O O Nb Nb -20.863 2.00 34 A 20.84 20.19 16.45 16.36 15.79 5.16 1 1 1 1 1 1 S S S S S S -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 2.00 2.00 2.00 2.00 2.00 2.00 7 3 2 6 8 13 O O O O O O -10.070 2.00 35 A 19.86 13.40 3.58 3.13 2.95 2.85 2.55 2.36 2.28 2.25 2.22 1.94 1.92 1.75 1.68 1.59 1.58 1.50 1.49 1.47 1.47 1.31 1.22 1.14 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:x D:xy P:z P:x D:xy P:x D:yz D:yz D:xz P:x D:x2-y2 P:z P:x D:z2 D:xz P:z P:x P:y P:z P:z D:xz P:z P:y -9.204 -9.204 -9.204 -3.169 -9.204 -9.204 -3.169 -9.204 -3.169 -3.169 -3.169 -9.204 -3.169 -9.204 -9.204 -3.169 -3.169 -9.204 -9.204 -9.204 -9.204 -9.204 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Nb -9.836 2.00 37 A 14.19 8.56 8.35 7.61 6.25 4.90 2.89 2.74 2.74 2.70 2.66 2.40 2.27 2.26 2.24 2.05 1.83 1.69 1.39 1.39 1.34 1.28 1.28 1.27 1.22 -1.15 -1.13 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 P:z P:y D:z2 P:x P:z P:y P:z D:z2 P:x P:x P:z P:z P:x D:z2 P:z P:x P:x D:yz D:x2-y2 P:y P:y D:yz D:z2 D:xy D:x2-y2 S S P:x -9.204 -9.204 -3.169 -9.204 -9.204 -9.204 -9.204 -3.169 -9.204 -9.204 -9.204 -9.204 -9.204 2.764 -9.204 -9.204 -9.204 -3.169 -3.169 -9.204 -9.204 -3.169 -3.169 -3.169 -3.169 -4.182 -4.182 -9.204 1.33 1.33 0.80 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 0.00 1.33 1.33 1.33 0.80 0.80 1.33 1.33 0.80 0.80 0.80 0.80 1.00 1.00 1.33 5 1 17 10 1 12 11 15 12 9 9 4 11 17 14 4 14 19 18 14 5 17 19 16 17 19 15 1 O O Nb O O O O Nb O O O O O Nb O O O Nb Nb O O Nb Nb Nb Nb Nb Nb O -9.757 2.00 38 A 16.45 15.77 8.23 8.17 3.99 3.79 3.04 2.84 2.62 -2.50 2.22 2.00 1.96 1.76 1.35 1.13 1.13 1.09 1.05 1.04 1.03 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 P:x P:y P:z 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P:z P:x D:yz D:yz P:y P:z P:z P:z D:x2-y2 P:y P:x D:x2-y2 P:z D:z2 D:xy D:xy D:z2 D:xz D:z2 D:z2 P:x -9.204 -9.204 -9.204 -9.204 -9.204 -3.169 -3.169 -9.204 -9.204 -9.204 -9.204 -3.169 -9.204 -9.204 -3.169 -9.204 -3.169 -3.169 -3.169 -3.169 -3.169 -3.169 -3.169 -9.204 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 4 9 11 14 14 16 18 9 11 10 12 15 11 9 19 4 19 19 15 15 18 18 16 4 O O O O O Nb Nb O O O O Nb O O Nb O Nb Nb Nb Nb Nb Nb Nb O -9.586 2.00 42 A 6.99 6.68 5.89 5.60 5.44 4.98 4.60 4.24 4.23 4.00 3.87 3.53 3.50 3.41 3.23 3.17 2.52 2.19 1.84 1.78 1.51 1.39 1.07 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 P:z P:x P:z P:z P:x P:z P:x P:z P:x P:x D:z2 P:y D:z2 D:z2 P:y P:y P:y D:x2-y2 D:xy D:x2-y2 D:xy P:z D:z2 D:z2 -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 -9.204 -9.204 -3.169 -3.169 -3.169 -3.169 -9.204 2.764 2.764 1.33 1.33 1.33 1.33 1.33 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1.37 1.29 1.15 1.14 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 P:y P:y P:z P:z D:yz D:yz D:z2 P:y P:x P:y P:x D:z2 P:x D:x2-y2 P:z P:z P:z P:x D:xz D:xy D:xz D:xz P:y -9.204 -9.204 -9.204 -9.204 -3.169 -3.169 -3.169 -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 -3.169 -3.169 -9.204 1.33 1.33 1.33 1.33 0.80 0.80 0.80 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 0.80 0.80 1.33 5 1 1 13 17 15 19 6 5 2 1 17 14 19 11 4 14 11 17 19 15 16 9 O O O O Nb Nb Nb O O O O Nb O Nb O O O O Nb Nb Nb Nb O -9.089 2.00 45 A 15.76 8.13 7.77 5.66 5.08 5.07 4.83 4.57 4.29 4.16 3.26 3.25 3.13 2.84 2.84 2.84 2.03 1.63 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:y D:xy D:x2-y2 P:x P:x D:xy D:x2-y2 D:xz P:x P:y P:z P:y P:y P:z P:x P:x -9.204 -9.204 -9.204 -3.169 -3.169 -9.204 -9.204 -3.169 -3.169 -3.169 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 0.80 0.80 1.33 1.33 0.80 0.80 0.80 1.33 1.33 1.33 1.33 1.33 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11 16 1 14 9 13 19 18 18 9 O O O O O O O O O O Nb O O O O Nb Nb Nb O -7.707 2.00 55 A 9.59 7.78 7.42 5.25 4.75 4.70 4.35 4.09 4.06 4.03 3.91 3.06 2.90 2.75 2.33 2.31 2.29 2.26 2.18 1.93 1.35 1.30 1.23 1.07 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:x P:x P:z P:x P:x P:y P:y P:y P:z P:x P:y P:z P:x P:y P:y P:y P:z P:x P:y P:z S D:z2 D:z2 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -24.141 -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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 2.00 0.80 0.80 6 2 7 14 4 3 11 10 5 9 11 4 1 14 9 2 3 12 9 12 8 1 8 19 15 O O O O O O O O O O O O O O O O O O O O O O O Nb Nb -7.518 2.00 56 A 10.49 9.02 7.92 7.79 6.64 6.08 5.43 5.02 4.88 3.75 2.57 2.41 1.83 1.66 1.66 1.64 1.52 1.43 1.14 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:z P:y P:x P:y P:x P:y P:z P:z D:yz P:z P:y D:yz D:yz P:x 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O O O Nb O Nb Nb Nb -7.370 2.00 62 A 18.23 13.67 11.71 8.65 5.52 5.38 4.45 4.09 4.02 3.37 3.08 2.77 2.61 1.07 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:y P:x P:x D:xz P:z P:z P:x P:x P:z P:z D:yz P:x -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 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 11 14 4 9 9 4 17 9 14 1 5 10 12 18 2 O O O O O O Nb O O O O O O Nb O -7.319 2.00 63 A 17.31 17.16 15.46 15.33 4.54 4.54 4.37 3.74 2.36 2.33 1.40 1.32 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:x P:x D:xz D:xz D:xz D:xz P:y P:y P:y P:y -9.204 -9.204 -9.204 -9.204 -3.169 -3.169 -3.169 -3.169 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 0.80 0.80 0.80 0.80 1.33 1.33 1.33 1.33 7 3 2 6 18 19 16 15 6 2 3 7 O O O O Nb Nb Nb Nb O O O O -7.198 2.00 64 A 18.51 15.77 11.17 9.75 6.84 4.01 3.10 2.97 2.50 2.46 1.84 1.78 1.68 1.62 1.53 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:z P:z P:x P:x P:y P:z P:y P:z P:x P:x P:z P:y 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1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 6 2 7 3 8 13 2 3 6 5 2 1 8 7 O O O O O O O O O O O O O O -6.808 2.00 67 A 16.89 16.31 9.54 8.87 8.16 6.81 2.32 2.08 1.59 1.57 1.56 1.31 1.22 1.16 1.08 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:x P:x P:x P:x P:y P:z P:z D:xz P:y 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 -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 0.80 1.33 1.33 1.33 1.33 2 6 7 13 3 8 12 14 6 4 3 15 2 10 3 7 O O O O O O O O O O O Nb O O O O -6.807 2.00 68 A 16.89 16.32 9.05 8.46 7.87 7.56 2.48 2.31 1.96 1.90 1.81 1.46 1.43 1.39 1.23 1.16 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:z P:z P:z P:y P:y P:y P:z P:y P:x D:xz P:z 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 -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 0.80 1.33 1.33 1.33 1.33 7 3 6 13 2 8 2 3 9 1 7 11 18 11 13 5 8 O O O O O O O O O O O O Nb O O O O -6.754 2.00 69 A 14.56 11.49 9.52 8.30 8.26 7.32 6.07 5.08 4.05 2.37 2.16 1.68 1.55 1.44 1.28 1.17 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:y P:y P:x P:y P:z P:x P:y P:y P:z P:x P:x P:z P:z P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 7 3 6 10 2 12 5 1 3 1 12 2 6 2 7 3 5 O O O O O O O O O O O O O O O O O -6.574 2.00 70 A 19.42 19.37 17.86 17.79 2.79 2.78 1.94 1.86 1.63 1.63 1.56 1.55 1.55 1.52 1.22 1.15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:x P:x P:y P:y P:z P:z P:x P:z P:z P:y P:y P:x P:x P:x -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 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 12 1 5 1 5 9 11 11 14 4 10 12 9 14 4 O O O O O O O O O O O O O O O O -6.434 2.00 71 A 16.16 14.47 11.79 11.62 7.73 4.69 4.11 4.04 3.61 2.42 2.28 2.13 1.31 1.26 1.20 1.13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:y P:x P:y P:x P:x P:x P:x P:x P:x P:y P:z P:x P:z P:x -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 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 3 12 10 3 2 10 6 5 1 13 3 14 7 4 O O O O O O O O O O O O O O O O -6.432 2.00 72 A 15.72 15.25 13.28 11.31 6.89 5.03 3.84 3.68 2.77 2.61 2.39 2.35 2.07 1.35 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:y P:z P:y P:z P:z P:z P:z P:x P:z P:z P:x P:y P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 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 6 2 1 5 5 7 3 2 6 12 10 2 13 4 O O O O O O O O O O O O O O O -6.373 2.00 73 A 16.06 15.90 14.81 14.71 4.94 4.50 3.91 3.76 3.32 2.26 2.24 1.83 1.58 1.30 1.24 1.20 1.19 1.02 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:x P:y P:x P:z P:x P:z P:y P:y P:y P:z P:x P:y P:z P:y P:y -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 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 3 6 2 9 14 4 11 11 6 2 4 14 4 7 9 3 14 O O O O O O O O O O O O O O O O O O -6.223 2.00 74 A 34.50 11.88 5.76 3.60 3.49 3.45 3.37 3.18 2.94 2.91 2.90 2.88 2.65 1.97 1.57 1.53 1.24 1.13 1.10 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:x P:x P:z P:y P:z P:z P:y P:x P:z P:x P:z P:z P:y -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 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 13 8 4 11 14 12 9 9 10 1 8 5 13 4 14 11 13 14 O O O O O O O O O O O O O O O O O O O -6.131 2.00 75 A 17.99 14.94 7.40 7.11 6.63 6.02 5.94 5.33 4.78 3.52 3.46 3.10 2.55 2.32 1.77 1.37 1.29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:x P:z P:x P:z P:x P:y P:z P:x P:y P:z P:x P:z P:y P:x P:y -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -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 8 8 7 4 14 14 4 3 6 3 2 2 6 7 10 12 5 O O O O O O O O O O O O O O O O O -6.129 2.00 76 A 16.36 10.81 7.02 6.36 6.19 5.82 5.57 4.91 4.70 4.46 3.61 3.51 3.19 2.94 1.98 1.81 1.59 1.42 1.28 1.15 1.02 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:x P:y P:z P:x P:z P:z P:x P:z P:y P:x P:x P:y P:z P:y 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 -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 8 8 6 7 8 11 11 9 2 9 3 9 3 2 11 7 3 1 12 6 2 O O O O O O O O O O O O O O O O O O O O O -2.995 0.00 77 A 39.71 5.71 5.04 3.81 3.27 3.26 2.61 2.61 2.55 2.45 2.26 2.11 1.82 1.61 1.52 1.51 1.26 1.26 1.17 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 D:xz D:yz D:yz D:xy D:x2-y2 D:yz D:xy D:xy D:x2-y2 D:xz P:y D:xz P:y P:y D:z2 D:xz D:z2 P:y D:x2-y2 -3.169 -3.169 -3.169 -3.169 -3.169 -3.169 -3.169 -3.169 -3.169 2.764 -9.204 -3.169 -9.204 -9.204 -3.169 -3.169 -3.169 -9.204 -3.169 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.00 1.33 0.80 1.33 1.33 0.80 0.80 0.80 1.33 0.80 17 17 16 19 19 18 17 15 15 17 11 18 14 4 16 15 18 9 17 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb O O Nb Nb Nb O Nb -2.140 0.00 78 A 9.45 9.32 8.60 6.55 5.26 5.10 3.80 3.24 3.21 2.51 1.97 1.95 1.85 1.78 1.71 1.69 1.55 1.37 1.31 1.29 1.18 1.17 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 2 1 D:xy D:yz D:x2-y2 D:x2-y2 D:z2 D:xy D:z2 D:z2 D:yz D:yz D:xz D:z2 P:y D:xy P:y D:z2 D:x2-y2 D:xz D:xy D:x2-y2 D:x2-y2 P:x P:y D:xy -3.169 -3.169 -3.169 -3.169 -3.169 -3.169 -3.169 -3.169 -3.169 -3.169 -3.169 -3.169 -9.204 -3.169 -9.204 -3.169 -3.169 -3.169 -3.169 -3.169 -3.169 -9.204 -0.867 -3.169 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.00 0.80 16 19 18 15 17 15 16 18 18 15 19 15 7 19 6 19 19 16 18 17 16 3 16 17 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb O Nb Nb Nb Nb Nb Nb O Nb Nb -1.930 0.00 79 A 10.52 9.90 7.41 6.86 6.48 4.01 3.55 3.15 3.06 2.93 2.72 2.67 2.66 2.65 2.31 2.08 1.73 1.23 1.08 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 D:yz D:yz D:yz D:x2-y2 D:xy D:z2 D:z2 P:z D:yz D:z2 P:z D:x2-y2 P:z D:xz P:z D:xy D:xz P:y D:yz P:y -3.169 -3.169 -3.169 -3.169 -3.169 -3.169 -3.169 -9.204 -3.169 -3.169 -9.204 -3.169 -9.204 -3.169 -9.204 -3.169 -3.169 -9.204 -3.169 -0.867 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 1.33 0.80 1.33 0.80 1.33 0.80 0.80 1.33 0.80 0.00 16 18 19 15 15 16 19 5 15 18 12 19 10 18 1 19 19 6 17 15 Nb Nb Nb Nb Nb Nb Nb O Nb Nb O Nb O Nb O Nb Nb O Nb Nb -1.908 0.00 80 A 8.34 7.49 7.14 6.85 6.60 6.05 5.96 5.72 3.31 3.28 2.32 2.32 2.16 2.10 2.09 1.89 1.54 1.51 1.45 1.24 1.20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 D:xy D:xy D:x2-y2 D:x2-y2 D:x2-y2 D:xy D:z2 D:z2 P:x D:yz P:x P:x D:x2-y2 D:xy P:x D:xz P:y D:yz D:xz P:y P:y -3.169 -3.169 -3.169 -3.169 -3.169 -3.169 -3.169 -3.169 -9.204 -3.169 -9.204 -9.204 -3.169 -3.169 -9.204 -3.169 -9.204 -3.169 -3.169 -9.204 -0.867 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 1.33 0.80 0.80 1.33 0.80 1.33 0.80 0.80 1.33 0.00 19 16 18 15 19 15 18 16 10 18 5 1 16 18 12 15 7 16 16 12 18 Nb Nb Nb Nb Nb Nb Nb Nb O Nb O O Nb Nb O Nb O Nb Nb O Nb -1.538 0.00 81 A 9.45 7.87 7.30 7.24 6.15 5.98 5.71 3.77 3.14 2.85 2.72 2.33 2.10 1.89 1.80 1.72 1.52 1.48 1.43 1.41 1.22 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 D:xz D:xy D:xy D:x2-y2 D:x2-y2 D:x2-y2 D:xy P:y D:xz P:x P:x P:x D:x2-y2 P:y D:xz P:x P:y D:xz D:xy D:xy D:x2-y2 D:yz -3.169 -3.169 -3.169 -3.169 -3.169 -3.169 -3.169 -9.204 -3.169 -9.204 -9.204 -9.204 -3.169 -9.204 -3.169 -9.204 -9.204 2.764 -3.169 -3.169 -3.169 -3.169 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 1.33 1.33 0.80 1.33 0.80 1.33 1.33 0.00 0.80 0.80 0.80 0.80 15 16 19 18 19 16 18 7 19 2 6 3 15 3 18 1 14 15 15 17 17 15 Nb Nb Nb Nb Nb Nb Nb O Nb O O O Nb O Nb O O Nb Nb Nb Nb Nb -1.523 0.00 82 A 13.00 10.23 10.03 7.15 4.34 3.79 3.40 2.86 2.76 2.45 2.30 2.08 1.99 1.96 1.82 1.80 1.73 1.72 1.55 1.41 1.28 1.15 1.12 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 D:xz D:yz D:yz D:yz P:y D:z2 P:z D:yz D:z2 P:z P:y D:xz P:z D:xz D:xy P:z D:yz D:xz D:z2 P:y D:z2 P:z D:xy -3.169 -3.169 -3.169 -3.169 -9.204 -3.169 -9.204 -3.169 -3.169 -9.204 -9.204 -3.169 -9.204 2.764 -3.169 -9.204 -3.169 -3.169 -3.169 -9.204 -3.169 -9.204 -3.169 0.80 0.80 0.80 0.80 1.33 0.80 1.33 0.80 0.80 1.33 1.33 0.80 1.33 0.00 0.80 1.33 0.80 0.80 0.80 1.33 0.80 1.33 0.80 18 19 15 16 6 15 7 17 19 3 2 16 10 18 18 2 18 19 16 11 18 13 15 Nb Nb Nb Nb O Nb O Nb Nb O O Nb O Nb Nb O Nb Nb Nb O Nb O Nb -1.514 0.00 83 A 16.56 8.27 7.10 5.35 4.49 4.39 3.95 3.88 3.40 2.19 2.19 2.18 1.98 1.94 1.91 1.84 1.83 1.76 1.73 1.58 1.42 1.28 1.24 1.22 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 D:xz D:yz D:xz P:z D:xz P:x P:z P:x D:xy P:z P:y D:x2-y2 D:xz D:xz D:z2 D:x2-y2 D:xz P:y P:x D:yz D:yz D:xy P:x D:x2-y2 -3.169 -3.169 -3.169 -9.204 -3.169 -9.204 -9.204 -9.204 -3.169 -9.204 -9.204 -3.169 2.764 -3.169 -3.169 -3.169 -3.169 -9.204 -9.204 -3.169 2.764 -3.169 -9.204 -3.169 0.80 0.80 0.80 1.33 0.80 1.33 1.33 1.33 0.80 1.33 1.33 0.80 0.00 0.80 0.80 0.80 0.80 1.33 1.33 0.80 0.00 0.80 1.33 0.80 17 16 15 12 18 5 10 1 19 3 9 19 17 19 16 15 16 4 6 17 16 17 2 16 Nb Nb Nb O Nb O O O Nb O O Nb Nb Nb Nb Nb Nb O O Nb Nb Nb O Nb -1.313 0.00 84 A 31.20 15.80 10.51 5.38 4.81 3.40 2.34 2.24 2.06 2.03 1.61 1.51 1.43 1.34 -1.21 1.15 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 D:yz P:z D:z2 D:xz D:yz P:z P:z D:yz P:z D:x2-y2 D:z2 D:xz D:xy P:y P:z P:y -3.169 -9.204 -3.169 -3.169 2.764 -9.204 -9.204 -3.169 -9.204 -3.169 2.764 -3.169 -3.169 -9.204 9.644 -9.204 0.80 1.33 0.80 0.80 0.00 1.33 1.33 0.80 1.33 0.80 0.00 0.80 0.80 1.33 0.00 1.33 17 13 17 17 17 1 8 16 5 17 17 18 17 5 13 13 Nb O Nb Nb Nb O O Nb O Nb Nb Nb Nb O O O -1.304 0.00 85 A 24.62 21.78 14.45 3.75 3.28 3.06 2.93 2.48 2.04 1.67 1.59 1.50 1.17 -1.15 1.03 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 D:xy D:x2-y2 P:x D:xy D:x2-y2 D:xz P:x P:y P:x P:y P:x D:xy D:x2-y2 P:x D:xy -3.169 -3.169 -9.204 2.764 2.764 -3.169 -9.204 -9.204 -9.204 -9.204 -9.204 -3.169 -3.169 9.644 -3.169 0.80 0.80 1.33 0.00 0.00 0.80 1.33 1.33 1.33 1.33 1.33 0.80 0.80 0.00 0.80 17 17 13 17 17 17 12 13 10 10 8 19 16 13 15 Nb Nb O Nb Nb Nb O O O O O Nb Nb O Nb -1.300 0.00 86 A 9.01 8.25 7.25 4.62 4.17 3.99 3.31 3.31 2.87 2.82 2.55 2.55 2.36 2.13 2.10 2.08 2.00 1.98 1.88 1.63 1.48 1.43 1.33 1.31 1.29 1.23 1.10 1.10 1.05 1.04 1.02 1.02 1.01 1 1 1 1 1 1 2 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:yz D:xy D:x2-y2 P:y D:yz D:x2-y2 S D:xy S S P:y S D:z2 D:xy D:x2-y2 P:y D:z2 D:xz P:y D:x2-y2 D:yz D:z2 P:x P:y P:x P:y P:y P:z D:xz P:x D:xz P:x D:z2 -3.169 -3.169 -3.169 -9.204 -3.169 -3.169 -4.182 -3.169 -4.182 -4.182 -9.204 -4.182 -3.169 -3.169 -3.169 -9.204 -3.169 -3.169 -9.204 -3.169 -3.169 -3.169 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -3.169 -9.204 -3.169 -9.204 -3.169 0.80 0.80 0.80 1.33 0.80 0.80 1.00 0.80 1.00 1.00 1.33 1.00 0.80 0.80 0.80 1.33 0.80 0.80 1.33 0.80 0.80 0.80 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 0.80 19 16 18 8 15 15 18 18 15 19 7 16 15 15 16 6 19 19 11 17 18 16 8 4 3 14 2 2 16 12 15 4 18 Nb Nb Nb O Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb O Nb Nb O Nb Nb Nb O O O O O O Nb O Nb O Nb -1.130 0.00 87 A 13.98 12.96 12.29 12.03 5.40 5.29 4.96 4.89 2.84 2.01 1.92 1.82 1.79 1.69 1.68 1.15 1.06 1 1 1 1 1 1 1 1 1 2 1 2 2 1 2 1 1 D:xz D:xz D:xz D:xz P:z P:z P:x P:x D:yz D:xz D:yz D:xz D:xz D:yz D:xz D:xy D:yz -3.169 -3.169 -3.169 -3.169 -9.204 -9.204 -9.204 -9.204 -3.169 2.764 -3.169 2.764 2.764 -3.169 2.764 -3.169 -3.169 0.80 0.80 0.80 0.80 1.33 1.33 1.33 1.33 0.80 0.00 0.80 0.00 0.00 0.80 0.00 0.80 0.80 16 19 18 15 7 3 2 6 18 18 19 15 16 15 19 15 16 Nb Nb Nb Nb O O O O Nb Nb Nb Nb Nb Nb Nb Nb Nb -0.705 0.00 88 A 11.01 10.71 8.27 7.46 6.87 6.44 3.73 3.53 2.71 2.62 2.60 2.44 2.33 2.28 2.19 2.11 2.03 2.01 1.97 1.87 1.76 1.50 1.36 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 2 D:yz D:yz D:xy D:x2-y2 D:xy D:x2-y2 D:z2 D:z2 P:z P:z P:z P:z P:x P:x P:z P:z D:xz P:x D:xz P:x D:xz P:x P:x D:xz -3.169 -3.169 -3.169 -3.169 -3.169 -3.169 -3.169 -3.169 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -3.169 -9.204 -3.169 -9.204 -3.169 -9.204 -9.204 2.764 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 0.80 1.33 1.33 0.00 18 16 19 19 15 15 18 16 10 12 11 9 1 5 14 4 18 9 15 11 16 14 4 15 Nb Nb Nb Nb Nb Nb Nb Nb O O O O O O O O Nb O Nb O Nb O O Nb -0.588 0.00 89 A 22.09 11.32 9.14 8.86 7.33 4.01 3.96 2.57 2.48 2.17 2.06 1.94 1.90 1.81 1.71 1.64 1.42 1.22 1.16 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 2 1 1 3 D:xz D:yz D:xz S S P:z P:z P:z P:z D:z2 D:yz P:z D:xy D:xz P:z D:xz D:x2-y2 D:z2 S -3.169 -3.169 -3.169 -4.182 -4.182 -9.204 -9.204 -9.204 -9.204 -3.169 -3.169 -9.204 -3.169 2.764 -9.204 2.764 -3.169 -3.169 0.753 0.80 0.80 0.80 1.00 1.00 1.33 1.33 1.33 1.33 0.80 0.80 1.33 0.80 0.00 1.33 0.00 0.80 0.80 0.00 16 18 18 15 19 3 7 14 9 18 19 4 16 18 11 16 18 15 15 Nb Nb Nb Nb Nb O O O O Nb Nb O Nb Nb O Nb Nb Nb Nb -0.563 0.00 90 A 12.15 9.88 8.98 8.39 7.32 6.29 5.70 5.59 5.30 5.08 4.93 4.55 -4.08 3.50 1.58 1.48 1.00 2 2 3 2 3 3 3 1 2 1 1 3 2 1 1 1 1 S S S S S S S D:x2-y2 S D:xy D:z2 S S D:yz P:y D:xz P:y -4.182 -4.182 0.753 -4.182 0.753 0.753 0.753 -3.169 -4.182 -3.169 -3.169 0.753 -4.182 -3.169 -9.204 -3.169 -9.204 1.00 1.00 0.00 1.00 0.00 0.00 0.00 0.80 1.00 0.80 0.80 0.00 1.00 0.80 1.33 0.80 1.33 16 19 17 15 16 19 15 16 18 18 19 18 17 15 3 15 2 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb O -0.552 0.00 91 A 18.70 12.10 8.86 8.02 6.12 5.30 3.34 3.32 3.28 2.82 2.47 2.37 2.09 1.94 1.84 1.66 1.60 1.40 1.40 1 2 1 1 1 2 1 1 1 1 3 1 1 1 1 1 1 2 2 D:xz S D:xz D:xy D:x2-y2 S P:x P:x D:yz P:x S P:x D:x2-y2 D:yz D:xy P:x P:x D:xz D:xz -3.169 -4.182 -3.169 -3.169 -3.169 -4.182 -9.204 -9.204 -3.169 -9.204 0.753 -9.204 -3.169 -3.169 -3.169 -9.204 -9.204 2.764 2.764 0.80 1.00 0.80 0.80 0.80 1.00 1.33 1.33 0.80 1.33 0.00 1.33 0.80 0.80 0.80 1.33 1.33 0.00 0.00 19 18 15 15 15 16 6 2 19 4 18 9 18 15 16 14 11 19 15 Nb Nb Nb Nb Nb Nb O O Nb O Nb O Nb Nb Nb O O Nb Nb -0.337 0.00 92 A 10.56 10.35 9.75 5.39 4.46 4.39 2.80 2.64 2.64 2.58 2.57 2.46 2.36 2.34 2.07 1.96 1.83 1.79 1.70 1.69 1.68 1.61 1.50 1.43 1.20 1.06 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 2 1 1 1 1 1 D:xy D:x2-y2 D:yz D:x2-y2 D:z2 D:xy D:yz P:y P:y P:y P:y P:y P:y P:y P:y D:z2 D:xz P:x D:xy P:y P:z D:z2 P:y D:x2-y2 D:xz P:x -3.169 -3.169 -3.169 -3.169 -3.169 -3.169 -3.169 -9.204 -9.204 -9.204 -9.204 -9.204 -0.867 -9.204 -0.867 -3.169 -3.169 -0.867 -3.169 -9.204 -0.867 -3.169 -9.204 -3.169 -3.169 -9.204 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 1.33 1.33 1.33 0.00 1.33 0.00 0.80 0.80 0.00 0.80 1.33 0.00 0.80 1.33 0.80 0.80 1.33 18 16 15 19 19 19 16 2 7 3 6 10 16 5 19 18 15 18 15 1 15 16 12 15 18 12 Nb Nb Nb Nb Nb Nb Nb O O O O O Nb O Nb Nb Nb Nb Nb O Nb Nb O Nb Nb O -0.108 0.00 93 A 11.54 11.18 7.24 6.47 5.07 4.65 3.44 2.99 2.74 2.63 2.42 2.42 2.23 2.19 2.03 1.94 1.78 1.62 1.50 1.46 1.39 1.37 1.34 1.29 1.28 1.26 1.24 1.20 1.16 1.11 1.10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 D:xz D:xz D:yz D:xy D:x2-y2 D:xz D:xz P:x P:x D:xz P:x P:z P:z P:x D:yz P:z P:z D:x2-y2 D:xz D:z2 P:x P:x D:xz D:xy D:xz P:y D:xz P:z P:z P:x P:x -3.169 -3.169 -3.169 -3.169 -3.169 -3.169 -3.169 -9.204 -9.204 -3.169 -9.204 -9.204 -9.204 -9.204 -3.169 -9.204 -9.204 -3.169 2.764 -3.169 -9.204 -9.204 2.764 -3.169 2.764 -9.204 2.764 -9.204 -9.204 -9.204 -9.204 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.80 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 0.00 0.80 1.33 1.33 0.00 0.80 0.00 1.33 0.00 1.33 1.33 1.33 1.33 19 16 18 15 15 15 18 4 14 17 9 14 4 11 19 9 11 19 18 18 6 2 15 19 16 11 19 3 7 5 1 Nb Nb Nb Nb Nb Nb Nb O O Nb O O O O Nb O O Nb Nb Nb O O Nb Nb Nb O Nb O O O O 0.111 0.00 94 A 18.88 18.61 10.52 10.42 5.75 5.41 -4.86 2.88 2.69 2.68 2.28 2.16 2.02 1.68 1.63 1.46 1.23 1.17 1.11 2 2 1 1 3 3 2 1 1 1 1 1 1 1 1 1 1 2 1 S S D:xy D:x2-y2 S S P:x P:y P:y D:yz P:y D:xz D:xz D:z2 P:y D:z2 D:xz D:xz P:y -4.182 -4.182 -3.169 -3.169 0.753 0.753 -0.867 -9.204 -9.204 -3.169 -9.204 -3.169 -3.169 -3.169 -9.204 -3.169 -3.169 2.764 -9.204 1.00 1.00 0.80 0.80 0.00 0.00 0.00 1.33 1.33 0.80 1.33 0.80 0.80 0.80 1.33 0.80 0.80 0.00 1.33 18 16 18 16 18 16 17 10 12 16 3 19 15 18 7 16 18 15 9 Nb Nb Nb Nb Nb Nb Nb O O Nb O Nb Nb Nb O Nb Nb Nb O 0.114 0.00 95 A 20.51 20.13 9.01 6.37 6.09 -5.40 4.94 4.62 4.25 2.75 2.65 2.09 2.06 2.03 1.66 1.55 1.51 1.42 -1.13 1.11 2 2 1 3 3 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 S S D:yz S S P:z D:x2-y2 D:z2 D:xy P:y P:y P:y D:xz D:xy P:y D:x2-y2 D:xz D:xz P:z D:xz -4.182 -4.182 -3.169 0.753 0.753 -0.867 -3.169 -3.169 -3.169 -9.204 -9.204 -9.204 -3.169 -3.169 -9.204 -3.169 -3.169 -3.169 -0.867 2.764 1.00 1.00 0.80 0.00 0.00 0.00 0.80 0.80 0.80 1.33 1.33 1.33 0.80 0.80 1.33 0.80 0.80 0.80 0.00 0.00 15 19 15 15 19 17 19 19 19 5 1 2 16 15 6 15 18 15 15 18 Nb Nb Nb Nb Nb Nb Nb Nb Nb O O O Nb Nb O Nb Nb Nb Nb Nb 0.259 0.00 96 A 15.41 7.74 7.51 7.44 7.23 -5.55 5.45 5.20 4.83 4.56 3.59 3.46 2.87 2.63 2.62 2.14 2.12 1.67 1.46 1.41 1.36 1.25 -1.19 1.18 1.15 1.11 -1.10 1.08 2 3 3 3 3 3 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 S S S S S S S S S S D:xy D:x2-y2 D:x2-y2 D:xy D:yz D:xy D:x2-y2 D:z2 D:x2-y2 D:yz D:xy P:y P:y D:x2-y2 D:yz D:xy P:y D:z2 -4.182 0.753 0.753 0.753 0.753 0.753 -4.182 -4.182 -4.182 -4.182 -3.169 -3.169 -3.169 -3.169 -3.169 -3.169 -3.169 -3.169 -3.169 -3.169 -3.169 -9.204 -0.867 -3.169 -3.169 -3.169 -0.867 -3.169 1.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.00 0.80 0.80 0.80 0.00 0.80 17 19 15 16 18 17 19 15 16 18 18 16 19 19 15 15 15 19 18 16 16 13 17 17 18 17 16 18 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 Nb Nb 0.510 0.00 97 A 49.32 44.75 -3.77 3.17 2.38 1.81 1.73 -1.64 -1.58 -1.58 -1.51 -1.17 1.12 1.08 3 2 2 1 1 1 1 3 2 2 3 2 1 1 S S P:y D:z2 D:x2-y2 D:z2 D:xy S S S S S D:x2-y2 D:xy 0.753 -4.182 -0.867 -3.169 -3.169 -3.169 -3.169 0.753 -4.182 -4.182 0.753 -4.182 -3.169 -3.169 0.00 1.00 0.00 0.80 0.80 0.80 0.80 0.00 1.00 1.00 0.00 1.00 0.80 0.80 17 17 17 19 16 15 18 15 16 19 18 18 18 16 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb 0.512 0.00 98 A 16.48 15.76 14.86 12.84 6.74 5.91 5.14 4.73 4.68 -3.45 -3.24 -3.21 -3.19 3.03 1.81 1.74 1.71 1.26 1.15 1.08 1.08 1.04 1.02 2 2 3 3 1 1 1 1 1 2 2 2 2 1 1 2 1 1 1 1 1 1 1 S S S S D:x2-y2 D:xy D:yz D:x2-y2 D:xy P:z P:z P:z P:z P:y P:y P:y P:y P:y D:yz D:xz P:z D:yz P:y -4.182 -4.182 0.753 0.753 -3.169 -3.169 -3.169 -3.169 -3.169 -0.867 -0.867 -0.867 -0.867 -9.204 -9.204 -0.867 -9.204 -9.204 -3.169 -3.169 -9.204 -3.169 -9.204 1.00 1.00 0.00 0.00 0.80 0.80 0.80 0.80 0.80 0.00 0.00 0.00 0.00 1.33 1.33 0.00 1.33 1.33 0.80 0.80 1.33 0.80 1.33 19 15 15 19 19 19 15 15 15 19 15 18 16 5 4 15 1 6 17 15 9 18 11 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O O Nb O O Nb Nb O Nb O 0.522 0.00 99 A 17.22 16.90 15.17 14.70 5.70 5.02 4.43 4.33 3.44 -3.37 -3.34 -3.15 -3.15 2.92 2.53 1.72 1.61 1.35 1.25 1.19 1.16 1.14 1.14 2 2 3 3 1 1 1 1 1 2 2 2 2 1 1 1 1 2 1 1 1 1 1 S S S S D:xy D:x2-y2 D:z2 D:z2 D:yz P:x P:x P:x P:x P:y D:yz P:y P:y P:y P:x P:y P:x P:y P:x -4.182 -4.182 0.753 0.753 -3.169 -3.169 -3.169 -3.169 -3.169 -0.867 -0.867 -0.867 -0.867 -9.204 -3.169 -9.204 -9.204 -0.867 -9.204 -9.204 -9.204 -9.204 -9.204 1.00 1.00 0.00 0.00 0.80 0.80 0.80 0.80 0.80 0.00 0.00 0.00 0.00 1.33 0.80 1.33 1.33 0.00 1.33 1.33 1.33 1.33 1.33 16 18 18 16 18 16 18 16 16 18 16 15 19 10 18 14 12 18 9 7 12 11 4 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb O O Nb O O O O O 0.801 0.00 100 A 14.35 14.31 9.64 8.90 8.86 8.74 8.64 3.14 -2.91 -2.80 2.63 2.23 2.16 1.99 1.66 1.61 1.24 1.23 -1.21 1.14 1.03 2 2 1 3 3 2 2 1 3 3 1 1 1 1 1 1 1 1 2 1 2 S S D:z2 S S S S D:x2-y2 S S D:xy D:yz D:x2-y2 D:xy D:z2 P:y D:x2-y2 P:z P:x D:xy P:y -4.182 -4.182 -3.169 0.753 0.753 -4.182 -4.182 -3.169 0.753 0.753 -3.169 -3.169 -3.169 -3.169 -3.169 -9.204 -3.169 -9.204 -0.867 -3.169 -0.867 1.00 1.00 0.80 0.00 0.00 1.00 1.00 0.80 0.00 0.00 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 0.00 0.80 0.00 18 16 17 16 18 19 15 19 15 19 19 17 15 15 15 1 18 2 18 16 15 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb O Nb Nb Nb 0.807 0.00 101 A 7.72 7.67 7.52 7.51 7.05 6.87 5.32 4.53 4.08 -2.96 -2.93 2.59 2.55 2.31 2.21 2.04 2.03 1.93 1.75 1.70 1.65 1.64 1.55 1.49 1.45 -1.45 1.39 1.22 1.15 1.09 1.06 1.04 2 2 3 3 1 1 1 1 1 3 3 2 2 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 S S S S D:z2 D:z2 D:z2 D:x2-y2 D:xy S S S S D:yz D:z2 D:x2-y2 P:y P:x P:x P:y P:y D:yz D:xy D:yz P:y S S P:y P:z D:x2-y2 P:y P:y -4.182 -4.182 0.753 0.753 -3.169 -3.169 -3.169 -3.169 -3.169 0.753 0.753 -4.182 -4.182 -3.169 -3.169 -3.169 -0.867 -0.867 -9.204 -9.204 -9.204 -3.169 -3.169 -3.169 -9.204 24.443 -24.141 -9.204 -0.867 -3.169 -9.204 -9.204 1.00 1.00 0.00 0.00 0.80 0.80 0.80 0.80 0.80 0.00 0.00 1.00 1.00 0.80 0.80 0.80 0.00 0.00 1.33 1.33 1.33 0.80 0.80 0.80 1.33 0.00 2.00 1.33 0.00 0.80 1.33 1.33 19 15 15 19 18 16 15 17 17 18 16 16 18 16 19 19 18 16 3 12 14 18 19 19 11 8 8 9 19 15 4 10 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O O O Nb Nb Nb O O O O Nb Nb O O 1.033 0.00 102 A 21.89 7.14 5.78 4.42 4.40 4.38 4.35 -4.30 4.07 -3.73 3.53 3.51 3.50 3.47 3.33 -3.21 3.01 2.76 2.76 -2.56 2.49 2.27 2.08 1.62 1.47 1.45 1.41 -1.37 1.29 1.21 1.18 1.16 1.10 1 1 1 2 2 2 2 2 1 2 3 3 3 3 1 2 1 1 1 2 1 1 2 1 1 1 1 2 2 2 1 2 2 D:z2 D:x2-y2 D:xy S S S S P:z D:z2 P:x S S S S D:z2 P:y P:x D:z2 D:z2 P:y P:z D:yz D:yz P:z P:x P:y D:x2-y2 P:z D:z2 D:xy D:xy D:x2-y2 D:yz -3.169 -3.169 -3.169 -4.182 -4.182 -4.182 -4.182 -0.867 -3.169 -0.867 0.753 0.753 0.753 0.753 -3.169 -0.867 -9.204 -3.169 -3.169 -0.867 -9.204 -3.169 2.764 -9.204 -9.204 -9.204 -3.169 -0.867 2.764 2.764 -3.169 2.764 2.764 0.80 0.80 0.80 1.00 1.00 1.00 1.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.80 0.00 1.33 0.80 0.80 0.00 1.33 0.80 0.00 1.33 1.33 1.33 0.80 0.00 0.00 0.00 0.80 0.00 0.00 17 17 17 18 16 19 15 15 15 18 18 15 19 16 19 16 10 18 16 19 5 17 19 1 12 12 18 19 15 16 16 18 15 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb O Nb Nb O O O Nb Nb Nb Nb Nb Nb Nb 1.514 0.00 103 A 12.69 12.39 7.94 7.67 6.83 4.55 -4.41 3.56 3.52 3.43 3.28 2.80 2.79 2.78 2.66 2.44 2.42 -2.39 -2.39 2.37 2.12 2.04 1.99 -1.98 -1.89 1.77 1.74 1.62 1.60 1.59 -1.29 -1.28 1.27 1.26 1.23 1.20 1.13 1.07 1 1 1 1 3 2 2 1 1 2 2 1 3 3 1 3 2 2 2 3 1 1 1 2 2 2 2 2 1 2 2 2 2 1 1 2 2 2 D:x2-y2 D:xy D:yz D:z2 S P:y S P:y D:z2 D:xy D:x2-y2 D:x2-y2 S S D:xy S D:yz P:x P:x S D:z2 D:yz D:z2 P:z P:z P:y P:y P:y P:y P:y S S D:x2-y2 D:xz P:z D:x2-y2 D:xy D:xy -3.169 -3.169 -3.169 -3.169 0.753 -0.867 -4.182 -9.204 -3.169 2.764 2.764 -3.169 0.753 0.753 -3.169 0.753 2.764 -0.867 -0.867 0.753 -3.169 -3.169 -3.169 -0.867 -0.867 -0.867 -0.867 -0.867 -9.204 -0.867 -4.182 -4.182 2.764 -3.169 -9.204 2.764 2.764 2.764 0.80 0.80 0.80 0.80 0.00 0.00 1.00 1.33 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 0.80 0.80 0.00 0.00 0.00 0.00 0.00 1.33 0.00 1.00 1.00 0.00 0.80 1.33 0.00 0.00 0.00 17 17 17 17 17 17 17 13 15 16 18 18 16 18 16 15 19 16 18 19 18 19 16 15 19 15 19 16 8 18 16 18 15 17 5 17 17 15 Nb Nb Nb Nb Nb Nb Nb O 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 Nb O Nb Nb Nb 1.863 0.00 104 A 23.51 15.99 13.59 13.48 6.70 6.21 3.51 3.30 3.04 -2.74 -2.64 -2.58 2.45 2.24 1.67 1.66 1.51 1.35 -1.32 1.32 1.28 1.24 1.14 1 1 3 3 1 2 1 2 2 2 2 2 1 2 1 1 1 1 2 1 1 1 1 D:z2 D:z2 S S D:yz D:z2 P:z D:yz P:z P:z S S D:x2-y2 D:z2 D:xy P:y P:x P:z P:y D:x2-y2 D:yz P:x P:z -3.169 -3.169 0.753 0.753 -3.169 2.764 -9.204 2.764 -0.867 -0.867 -4.182 -4.182 -3.169 2.764 -3.169 -9.204 -9.204 -9.204 -0.867 -3.169 -3.169 -9.204 -9.204 0.80 0.80 0.00 0.00 0.80 0.00 1.33 0.00 0.00 0.00 1.00 1.00 0.80 0.00 0.80 1.33 1.33 1.33 0.00 0.80 0.80 1.33 1.33 15 19 19 15 19 15 8 19 17 15 19 15 19 19 19 4 11 9 19 15 15 14 14 Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb Nb Nb Nb O O O Nb Nb Nb O O 1.902 0.00 105 A 13.48 13.35 12.68 12.47 10.55 9.23 4.85 4.47 3.67 3.26 3.20 -3.11 2.77 -2.24 -2.23 2.05 1.91 -1.85 1.62 1.40 1.39 1.23 1.15 1.13 3 3 1 1 1 1 2 2 1 1 2 2 1 2 2 2 2 2 1 1 1 1 1 1 S S D:z2 D:z2 D:x2-y2 D:xy D:x2-y2 D:xy D:x2-y2 P:x P:x P:x D:xy S S D:z2 D:z2 P:y P:y P:z P:x P:z D:yz P:x 0.753 0.753 -3.169 -3.169 -3.169 -3.169 2.764 2.764 -3.169 -9.204 -0.867 -0.867 -3.169 -4.182 -4.182 2.764 2.764 -0.867 -9.204 -9.204 -9.204 -9.204 -3.169 -9.204 0.00 0.00 0.80 0.80 0.80 0.80 0.00 0.00 0.80 1.33 0.00 0.00 0.80 1.00 1.00 0.00 0.00 0.00 1.33 1.33 1.33 1.33 0.80 1.33 18 16 18 16 18 16 18 16 16 8 17 18 18 18 16 18 16 16 14 11 9 4 16 4 Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb Nb Nb Nb O O O O Nb O 1.997 0.00 106 A 19.03 12.11 11.72 9.45 8.98 7.51 7.49 6.45 6.44 2.82 2.76 2.73 -2.47 -2.47 -2.32 -2.30 1.78 1.52 1.26 1.26 1.24 1.23 1.16 1.15 1.01 1.00 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 1 2 1 1 1 2 2 D:xz D:xz D:xz D:xz D:xz P:z P:z P:x P:x D:yz D:xz D:yz P:z P:z P:x P:x D:yz D:xy D:yz D:xz D:xy D:xz D:xz D:xz P:y P:y 2.764 2.764 2.764 2.764 2.764 -0.867 -0.867 -0.867 -0.867 2.764 -3.169 2.764 9.644 9.644 9.644 9.644 2.764 2.764 2.764 -3.169 2.764 -3.169 -3.169 -3.169 -0.867 -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 0.80 0.00 0.80 0.80 0.80 0.00 0.00 17 16 19 15 18 16 18 15 19 18 17 17 3 7 6 2 19 15 15 18 17 15 16 19 15 19 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O O O O Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb 2.165 0.00 107 A 16.08 13.88 11.01 7.09 6.86 5.50 5.28 4.41 4.27 4.09 4.07 -3.98 3.31 3.11 2.23 -1.80 1.64 -1.62 1.51 1.35 1.35 1.33 1.31 -1.11 1.09 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 1 2 2 2 2 1 2 2 2 D:yz D:yz D:yz D:yz P:y D:z2 P:y D:z2 D:yz D:z2 D:xz P:z D:z2 D:xz D:yz P:y D:z2 P:y D:x2-y2 D:xz D:x2-y2 D:yz P:z P:y P:x 2.764 2.764 2.764 2.764 -0.867 2.764 -0.867 2.764 2.764 2.764 2.764 9.644 2.764 2.764 -3.169 9.644 -3.169 9.644 2.764 2.764 2.764 -3.169 -0.867 9.644 -0.867 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.80 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 17 16 18 15 19 17 15 16 19 18 18 13 19 17 17 6 19 2 17 15 16 16 15 9 19 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb O Nb O Nb Nb Nb Nb Nb O Nb 2.171 0.00 108 A 13.38 11.90 10.81 9.31 8.60 7.99 7.48 6.53 5.92 5.30 -3.75 2.69 2.55 2.15 2.01 -1.89 1.82 1.64 -1.50 1.49 1.41 1.28 -1.27 1.04 1.04 -1.01 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 1 2 1 2 1 2 1 1 2 D:xy D:x2-y2 D:xy D:x2-y2 D:xy D:x2-y2 P:y D:xy D:x2-y2 P:y P:x D:xy D:xz D:x2-y2 P:x P:y D:xy D:x2-y2 P:y D:z2 D:xz D:z2 P:x D:x2-y2 D:xy P:y 2.764 2.764 2.764 2.764 2.764 2.764 -0.867 2.764 2.764 -0.867 9.644 2.764 2.764 2.764 -0.867 9.644 -3.169 -3.169 9.644 -3.169 2.764 -3.169 -0.867 -3.169 -3.169 9.644 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 0.80 0.00 0.80 0.00 0.80 0.00 0.80 0.80 0.00 17 17 19 19 15 15 16 18 16 18 13 16 15 18 18 7 17 17 3 16 17 18 17 16 18 9 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb O Nb Nb O Nb Nb Nb Nb Nb Nb O 2.403 0.00 109 A 11.25 9.40 7.31 5.47 5.42 5.37 4.88 4.60 4.46 3.89 3.46 3.23 2.87 2.63 2.33 2.09 2.08 1.89 1.84 1.78 1.65 1.52 1.50 1.49 1.43 1.39 1.32 -1.30 1.30 1.28 1.22 1.13 1.08 1.06 1.01 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 D:z2 D:z2 D:z2 D:x2-y2 S S D:xy D:z2 D:z2 D:yz P:z P:z P:z P:x P:z P:x P:z P:z P:x P:z P:z D:yz P:x P:z D:x2-y2 P:z P:x D:z2 P:y P:x D:x2-y2 P:x P:y D:xy P:x -3.169 -3.169 -3.169 -3.169 -4.182 -4.182 -3.169 -3.169 -3.169 -3.169 -9.204 -9.204 -9.204 -9.204 -0.867 -9.204 -9.204 -0.867 -9.204 -9.204 -9.204 -3.169 -9.204 -9.204 -3.169 -9.204 -9.204 2.764 -9.204 -9.204 -3.169 -9.204 -9.204 -3.169 -9.204 0.80 0.80 0.80 0.80 1.00 1.00 0.80 0.80 0.80 0.80 1.33 1.33 1.33 1.33 0.00 1.33 1.33 0.00 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 1.33 0.00 1.33 1.33 0.80 1.33 1.33 0.80 1.33 15 17 19 18 18 16 16 18 16 19 6 5 2 10 15 7 1 19 3 11 9 17 9 4 16 14 11 17 12 12 17 4 1 18 14 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O O O O Nb O O Nb O O O Nb O O Nb O O Nb O O Nb O O Nb O Jun23-2023 17:14:38 Nodes: 1 Procs: 1 Jun23-2023 17:14:39 Nodes: 1 Procs: 1 0 Jun23-2023 17:14:40 Nodes: 1 Procs: 1 Jun23-2023 17:14:40 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun23-2023 17:14:41 Nodes: 1 Procs: 28 *** (NO TITLE) *** -3