NOSYM -6 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Sep15-2023 14:28:24 Hydrogen (TZP) SINGLE POINT DFT B3LYP == Not Default == TZP TZP TZP 1160.7298999999996 AuxInfo=1/1/N:17;6;7;8;9;10;11;12;13;14;15;16;18;19;20;21;1;2;3;4;5/rA:22nTaTaTaTaTaOO1O1OOOOO1O1O1O1OOO1OOH/rB:;;;;s3s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s5;s4s5;s5;s2s3;s1s4;s17;/rC:2.4657,.1861,-.0331;-2.4877,-.0791,-.0326;-.0843,1.3204,-1.9405;-.0547,.8085,2.0826;.1046,-2.1613,.0588;-.0286,.2002,-.1833;4.275,.2947,-.064;-4.2986,-.1648,-.064;1.93,1.2988,-1.5157;-2.0812,.536,1.716;2.1066,-1.6816,-.1489;-1.9361,-1.8998,-.1508;-.1754,3.1013,-2.344;-.1527,2.5955,1.6887;-.0315,.3253,-3.4704;-.0483,.7471,3.9108;.1112,-2.2311,-2.0085;.0649,-1.4058,1.8213;.2008,-3.9462,.368;-2.0842,1.0904,-1.5157;1.9892,.7572,1.7122;.0643,-1.3818,-2.5136;/R:/0/N:7,8,17,19,13,15,14,16,11,9,12,20,21,10,18,6,1,2,5,3,4/E:(1,2)(5,6)(7,8)(9,11)(10,12)(13,14)(17,18)/CRV:1.1,2.1,4.1,5.1,6.1,7.1,8.1,17.4,18.4,21.6 Restricted Restricted Point Charge 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2.55 2.49 2.39 2.23 2.13 1.94 1.68 1.50 1.29 1.20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:z P:z P:x P:x P:z P:x P:x P:y P:z P:x P:z P:y P:x P:x P:x P:z P:x P:y P:y D:xy -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -3.278 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.60 15 16 7 8 18 9 9 19 17 20 20 20 12 9 13 14 21 11 10 8 7 3 O O O O O O O O O O O O O O O O O O O O O Ta -6.510 2.00 110 A 11.09 9.22 9.04 7.02 6.87 6.09 5.40 3.86 3.48 3.22 2.90 2.82 2.74 2.54 2.23 2.11 2.00 1.96 1.81 1.52 1.16 1.10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:z P:z P:z P:z P:y P:y P:z P:z P:z P:z P:x P:y P:y P:z P:z P:x P:z P:z P:y P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 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13 11 12 20 9 16 15 O O O Ta O O O O O O O O -5.884 2.00 118 A 30.75 21.17 14.25 7.88 6.96 5.91 3.12 2.68 1.61 1 1 1 1 1 1 1 1 1 P:y P:z P:z P:z P:z P:y P:y P:y P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 18 19 18 14 6 14 15 13 6 O O O O O O O O O -5.568 2.00 119 A 44.97 39.97 4.54 2.40 1.91 1.44 1.29 1 1 1 1 1 1 1 P:z P:y P:y P:z P:y P:z P:z -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 14 16 14 18 6 13 16 O O O O O O O 0.338 0.00 120 A 18.81 18.63 17.51 12.40 12.26 11.97 9.98 -4.25 3.17 -2.96 3 3 3 3 2 2 3 2 2 2 S S S S S S S S S S 1.493 1.493 1.493 1.493 -5.945 -5.945 1.493 -5.945 -5.945 -5.945 0.00 0.00 0.00 0.00 2.00 2.00 0.00 2.00 2.00 2.00 1 2 3 5 1 2 4 4 3 5 Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta 0.442 0.00 121 A 30.92 10.51 6.52 4.45 4.42 2.75 2.64 2.42 2.09 2.08 1.98 1.79 1.75 1.67 1.59 1.54 1.49 1.47 1.46 1.40 1.30 1.30 1.29 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 D:xz D:xy 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1 1 D:xz D:xz D:xz D:xz D:yz D:xy P:x D:xz P:x D:xy D:xy P:z P:x D:xy S S P:z D:xy -3.278 -3.278 -3.278 -3.278 -3.278 -3.278 -9.877 -3.278 -9.877 -3.278 -3.278 -9.877 -9.877 -3.278 -5.945 -5.945 -9.877 -3.278 0.60 0.60 0.60 0.60 0.60 0.60 1.33 0.60 1.33 0.60 0.60 1.33 1.33 0.60 2.00 2.00 1.33 0.60 3 5 1 2 1 1 15 4 18 5 2 7 13 3 1 2 8 4 Ta Ta Ta Ta Ta Ta O Ta O Ta Ta O O Ta Ta Ta O Ta 1.157 0.00 127 A 16.82 12.93 11.92 11.79 9.86 4.55 3.72 2.41 2.05 1.90 1.80 1.52 1.49 1.46 1.29 -1.15 1.14 1.09 1.06 1.04 2 3 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 2 1 1 S S D:yz D:yz D:xz D:xz D:xy D:xy S P:z P:y P:z P:y P:z S P:z P:z D:yz D:x2-y2 D:x2-y2 -5.945 1.493 -3.278 -3.278 -3.278 -3.278 -3.278 -3.278 -5.945 -9.877 -9.877 -9.877 -9.877 -9.877 2.836 0.004 -9.877 3.659 -3.278 -3.278 2.00 0.00 0.60 0.60 0.60 0.60 0.60 0.60 2.00 1.33 1.33 1.33 1.33 1.33 0.00 0.00 1.33 0.00 0.60 0.60 3 3 1 2 2 1 2 1 4 8 10 11 21 12 22 3 7 1 3 5 Ta Ta Ta Ta Ta Ta Ta Ta Ta O O O O O H Ta O Ta Ta Ta 1.210 0.00 128 A 24.61 22.41 22.19 19.20 -4.15 2.90 2.87 2.77 2.36 -2.23 -1.96 1.63 1.36 1.29 1.23 1.18 -1.02 -1.01 2 3 3 2 2 1 2 1 1 2 2 1 1 2 1 1 2 2 S S S S P:y D:z2 S D:z2 D:xy P:z P:y D:xy D:yz D:yz S D:x2-y2 P:y P:y -5.945 1.493 1.493 -5.945 0.004 -3.278 2.836 -3.278 -3.278 0.004 0.004 -3.278 -3.278 3.659 -6.641 -3.278 0.004 0.004 2.00 0.00 0.00 2.00 0.00 0.60 0.00 0.60 0.60 0.00 0.00 0.60 0.60 0.00 1.00 0.60 0.00 0.00 5 4 5 4 5 1 22 2 1 4 4 2 5 4 22 2 2 1 Ta Ta Ta Ta Ta Ta H Ta Ta Ta Ta Ta Ta Ta H Ta Ta Ta 1.277 0.00 129 A 11.28 10.92 10.32 7.84 7.44 6.55 6.34 4.46 2.85 2.19 2.06 1.92 1.82 1.79 1.77 1.74 1.68 1.60 1.51 1.41 1.30 1.26 1.25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 2 D:xz D:xy D:xy D:xz D:xz D:xy D:xy D:xy P:x P:y P:y P:z D:z2 P:z D:xz D:xy D:xy D:z2 D:x2-y2 P:x P:x D:xy D:xz -3.278 -3.278 -3.278 -3.278 -3.278 -3.278 -3.278 -3.278 -9.877 -9.877 -9.877 -9.877 -3.278 -9.877 -3.278 3.659 3.659 -3.278 -3.278 -9.877 -9.877 3.659 3.659 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60 1.33 1.33 1.33 1.33 0.60 1.33 0.60 0.00 0.00 0.60 0.60 1.33 1.33 0.00 0.00 4 1 2 2 1 3 5 4 16 8 7 8 2 7 5 1 2 1 2 13 19 3 4 Ta Ta Ta Ta Ta Ta Ta Ta O O O O Ta O Ta Ta Ta Ta Ta O O Ta Ta 1.474 0.00 130 A 15.33 10.91 9.80 7.53 6.54 3.83 3.16 2.95 2.71 2.53 2.45 2.30 2.19 2.19 2.00 1.88 1.88 1.77 1.69 1.30 1.30 1.25 1.09 1.05 1.03 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 3 3 1 1 2 D:xz D:xy D:xz D:xy D:xy P:x D:xy D:yz D:xz D:yz P:x P:x P:z P:z D:xy P:x D:xy P:x D:xz D:xz S S D:z2 D:z2 D:xz -3.278 -3.278 -3.278 -3.278 -3.278 -9.877 3.659 -3.278 3.659 -3.278 -9.877 -9.877 -9.877 -9.877 -3.278 -9.877 -3.278 -9.877 -3.278 -3.278 1.493 1.493 -3.278 -3.278 3.659 0.60 0.60 0.60 0.60 0.60 1.33 0.00 0.60 0.00 0.60 1.33 1.33 1.33 1.33 0.60 1.33 0.60 1.33 0.60 0.60 0.00 0.00 0.60 0.60 0.00 4 3 5 4 5 16 3 1 4 2 14 19 12 11 2 13 1 15 3 2 1 2 1 2 2 Ta Ta Ta Ta Ta O Ta Ta Ta Ta O O O O Ta O Ta O Ta Ta Ta Ta Ta Ta Ta 1.549 0.00 131 A 25.97 11.11 6.47 5.65 3.83 3.39 3.18 3.06 3.03 2.82 2.75 2.73 2.65 2.07 2.03 1.98 1.86 1.74 1.47 1.40 1.02 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 2 1 D:xy D:xy D:xy D:xy P:x D:xz P:x D:xz D:xz D:xz P:x D:xz D:xy P:x D:xy P:y P:y P:x D:z2 D:z2 P:y -3.278 -3.278 -3.278 -3.278 -9.877 -3.278 -9.877 -3.278 -3.278 -3.278 -9.877 -3.278 3.659 -9.877 3.659 -9.877 -9.877 -9.877 3.659 3.659 -9.877 0.60 0.60 0.60 0.60 1.33 0.60 1.33 0.60 0.60 0.60 1.33 0.60 0.00 1.33 0.00 1.33 1.33 1.33 0.00 0.00 1.33 3 5 1 2 13 3 15 1 5 4 19 2 5 11 3 9 20 12 1 2 12 Ta Ta Ta Ta O Ta O Ta Ta Ta O Ta Ta O Ta O O O Ta Ta O 1.592 0.00 132 A 17.30 17.12 13.40 13.28 10.91 9.95 8.58 -4.73 -4.62 4.27 3.57 3.44 1.65 1.46 -1.28 -1.19 2 2 3 2 2 3 2 2 2 3 3 3 1 1 2 2 S S S S S S S P:x P:x S S S D:z2 D:x2-y2 D:x2-y2 P:z -5.945 -5.945 1.493 -5.945 -5.945 1.493 -5.945 0.004 0.004 1.493 1.493 1.493 -3.278 -3.278 3.659 0.004 2.00 2.00 0.00 2.00 2.00 0.00 2.00 0.00 0.00 0.00 0.00 0.00 0.60 0.60 0.00 0.00 1 2 4 4 5 5 3 2 1 3 2 1 3 3 4 4 Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta 1.673 0.00 133 A 22.02 14.31 8.69 4.30 4.06 3.97 3.88 3.65 3.40 2.88 2.56 2.27 2.26 2.04 1.87 1.82 1.52 1.39 1.28 -1.05 1.03 1.00 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 2 3 2 2 2 1 D:xy D:xy D:xz D:xz D:xz D:xz P:x D:xz P:x P:x S D:xy P:x P:x P:x S D:yz S D:yz P:x D:xz P:x -3.278 -3.278 -3.278 -3.278 -3.278 -3.278 -9.877 -3.278 -9.877 -9.877 -5.945 3.659 -9.877 -9.877 -9.877 -5.945 3.659 1.493 3.659 0.004 3.659 -9.877 0.60 0.60 0.60 0.60 0.60 0.60 1.33 0.60 1.33 1.33 2.00 0.00 1.33 1.33 1.33 2.00 0.00 0.00 0.00 0.00 0.00 1.33 4 5 4 3 1 2 14 5 18 19 2 4 10 21 16 1 1 2 2 3 5 6 Ta Ta Ta Ta Ta Ta O Ta O O Ta Ta O O O Ta Ta Ta Ta Ta Ta O 1.695 0.00 134 A 41.12 9.41 7.92 7.23 6.55 3.59 2.63 2.56 2.28 1.65 1.38 1.36 1.23 1.10 1.01 1 1 2 1 1 2 1 1 3 1 2 3 2 3 1 D:yz P:z D:yz D:z2 D:yz S P:z P:z S P:y D:x2-y2 S S S P:z -3.278 -9.877 3.659 -3.278 -3.278 -5.945 -9.877 -9.877 1.493 -9.877 3.659 1.493 -5.945 1.493 -9.877 0.60 1.33 0.00 0.60 0.60 2.00 1.33 1.33 0.00 1.33 0.00 0.00 2.00 0.00 1.33 5 19 5 5 4 4 17 18 5 16 4 4 3 3 14 Ta O Ta Ta Ta Ta O O Ta O Ta Ta Ta Ta O 1.899 0.00 135 A 16.55 15.83 6.11 6.07 5.57 5.33 4.10 3.80 3.56 3.05 2.49 2.27 1.78 1.73 1.64 1.61 1.30 1.24 1.23 1.23 1.12 1.12 1.10 1.10 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 2 2 1 1 1 D:xz D:xz D:xy D:xy D:xz D:xz D:xy P:x D:xy D:xy P:x P:x P:x D:xy P:x D:xz D:yz P:y P:y D:yz S S P:x P:x P:z -3.278 -3.278 -3.278 -3.278 -3.278 -3.278 -3.278 -9.877 -3.278 -3.278 -9.877 -9.877 -9.877 3.659 -9.877 -3.278 3.659 -9.877 -9.877 3.659 -5.945 -5.945 -9.877 -9.877 -9.877 0.60 0.60 0.60 0.60 0.60 0.60 0.60 1.33 0.60 0.60 1.33 1.33 1.33 0.00 1.33 0.60 0.00 1.33 1.33 0.00 2.00 2.00 1.33 1.33 1.33 4 3 2 1 2 1 3 16 5 4 20 9 13 4 6 5 1 8 7 2 1 2 15 19 8 Ta Ta Ta Ta Ta Ta Ta O Ta Ta O O O Ta O Ta Ta O O Ta Ta Ta O O O 2.091 0.00 136 A 20.87 12.06 6.80 5.06 5.02 4.94 4.62 4.05 3.70 3.64 2.82 2.69 2.66 -2.58 2.52 2.07 1.96 1.76 1.73 1.67 1.56 1.51 1.48 1.37 1.36 -1.36 -1.20 2 1 2 1 1 1 1 1 1 1 1 1 2 2 2 1 2 2 2 2 1 1 1 2 2 2 2 S S D:yz D:xz D:z2 D:z2 D:yz D:xz D:yz D:z2 D:yz D:yz D:yz P:z D:yz D:xy D:yz D:z2 D:z2 D:z2 P:z P:z D:xy P:z P:z P:z P:y 2.836 -6.641 3.659 -3.278 -3.278 -3.278 -3.278 -3.278 -3.278 -3.278 -3.278 -3.278 3.659 0.004 3.659 -3.278 3.659 3.659 3.659 3.659 -9.877 -9.877 -3.278 0.004 0.004 10.312 0.004 0.00 1.00 0.00 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.00 0.00 0.00 0.60 0.00 0.00 0.00 0.00 1.33 1.33 0.60 0.00 0.00 0.00 0.00 22 22 4 1 2 1 4 2 2 3 1 3 1 5 2 2 5 2 1 4 7 8 1 2 1 17 3 H H Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta O O Ta Ta Ta O Ta 2.230 0.00 137 A 12.51 10.62 9.32 6.71 5.75 5.27 3.49 3.35 2.41 2.41 2.20 2.00 1.85 1.77 1.61 1.56 1.47 1.42 1.39 1.34 1.33 1.28 1.25 1.23 1.19 1.12 1.09 1.08 1.08 1.02 1 1 1 1 1 1 1 2 1 2 3 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 D:yz D:yz D:yz D:xy D:xy D:xz D:xz D:yz D:z2 D:yz S D:x2-y2 P:y P:y P:z P:y D:z2 D:z2 P:y P:y P:y P:z P:y P:z P:z P:z P:z D:z2 P:y D:x2-y2 -3.278 -3.278 -3.278 -3.278 -3.278 -3.278 -3.278 3.659 -3.278 3.659 1.493 -3.278 -9.877 -9.877 0.004 -9.877 -3.278 -3.278 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 3.659 -9.877 3.659 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.00 0.60 0.00 0.00 0.60 1.33 1.33 0.00 1.33 0.60 0.60 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.00 1.33 0.00 2 1 4 2 1 1 2 3 3 4 5 1 7 8 3 16 1 2 12 11 9 14 20 7 8 10 21 3 18 5 Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta O O Ta O Ta Ta O O O O O O O O O Ta O Ta 2.273 0.00 138 A 18.39 9.13 9.00 7.05 6.49 4.96 4.06 2.66 2.41 1.77 1.65 1.65 1.58 1.56 1.47 1.45 1.39 1.30 1.24 1.21 1.08 1.07 1 1 1 2 1 1 1 1 2 2 3 3 2 2 2 1 1 2 2 1 1 1 D:z2 D:yz D:x2-y2 D:yz D:x2-y2 D:xy P:y D:xy P:y D:yz S S D:z2 P:x D:z2 P:y D:x2-y2 P:x P:y P:y S P:y -3.278 -3.278 -3.278 3.659 -3.278 -3.278 -9.877 -3.278 0.004 3.659 1.493 1.493 3.659 0.004 3.659 -9.877 -3.278 0.004 0.004 -9.877 -26.243 -9.877 0.60 0.60 0.60 0.00 0.60 0.60 1.33 0.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.60 0.00 0.00 1.33 2.00 1.33 3 4 1 4 2 2 15 1 3 5 2 1 5 2 3 16 5 1 1 7 6 8 Ta Ta Ta Ta Ta Ta O Ta Ta Ta Ta Ta Ta Ta Ta O Ta Ta Ta O O O 2.492 0.00 139 A 16.30 11.34 6.60 6.49 5.34 4.13 3.91 3.39 3.26 2.75 2.44 2.41 2.25 2.05 1.82 1.61 1.60 1.57 1.53 1.51 1.49 1.27 1.19 1.17 1.13 1.12 1.09 -1.05 1 1 1 1 2 1 1 2 1 1 2 2 2 1 2 2 2 1 1 1 1 2 1 1 1 1 1 2 D:z2 D:yz D:z2 D:z2 P:y D:yz P:y D:z2 D:x2-y2 P:z D:z2 D:z2 D:yz P:y P:y P:y D:yz D:xz D:yz P:y D:xz P:z P:y P:z P:z P:y D:x2-y2 P:y -3.278 -3.278 -3.278 -3.278 0.004 -3.278 -9.877 3.659 -3.278 -9.877 3.659 3.659 3.659 -9.877 0.004 0.004 3.659 -3.278 -3.278 -9.877 -3.278 0.004 -9.877 -9.877 -9.877 -9.877 -3.278 10.312 0.60 0.60 0.60 0.60 0.00 0.60 1.33 0.00 0.60 1.33 0.00 0.00 0.00 1.33 0.00 0.00 0.00 0.60 0.60 1.33 0.60 0.00 1.33 1.33 1.33 1.33 0.60 0.00 3 4 2 1 3 3 15 5 5 14 2 1 3 13 2 1 4 1 5 16 2 3 20 20 9 9 3 20 Ta Ta Ta Ta Ta Ta O Ta Ta O Ta Ta Ta O Ta Ta Ta Ta Ta O Ta Ta O O O O Ta O 2.751 0.00 140 A 15.43 12.50 7.40 7.18 7.05 5.64 5.08 3.87 2.91 2.75 2.52 2.39 2.39 -2.26 2.23 1.96 -1.95 1.60 -1.50 1.49 1.46 -1.43 1.41 1.41 1.38 1.37 1.33 1.31 1.17 -1.14 1.12 -1.09 -1.03 1.01 1 2 1 1 1 1 1 1 2 2 1 1 1 2 1 1 2 2 2 1 3 2 3 1 1 1 2 2 1 2 3 3 3 1 S S D:z2 D:z2 D:z2 D:x2-y2 D:x2-y2 D:yz P:x P:x P:y D:yz P:y P:z D:x2-y2 D:x2-y2 P:y P:y P:y D:xy S S S P:x P:z S D:yz D:yz P:x P:z S S S P:z -6.641 2.836 -3.278 -3.278 -3.278 -3.278 -3.278 -3.278 0.004 0.004 -9.877 -3.278 -9.877 0.004 -3.278 -3.278 0.004 0.004 10.312 -3.278 1.493 26.213 1.493 -9.877 -9.877 -26.243 3.659 3.659 -9.877 10.312 1.493 1.493 1.493 -9.877 1.00 0.00 0.60 0.60 0.60 0.60 0.60 0.60 0.00 0.00 1.33 0.60 1.33 0.00 0.60 0.60 0.00 0.00 0.00 0.60 0.00 0.00 0.00 1.33 1.33 2.00 0.00 0.00 1.33 0.00 0.00 0.00 0.00 1.33 22 22 1 4 2 2 1 5 1 2 13 3 15 5 5 3 5 3 15 1 1 6 2 7 19 6 2 1 8 19 4 3 5 18 H H Ta Ta Ta Ta Ta Ta Ta Ta O Ta O Ta Ta Ta Ta Ta O Ta Ta O Ta O O O Ta Ta O O Ta Ta Ta O 2.821 0.00 141 A 11.82 11.76 10.00 6.50 5.75 4.51 4.51 4.01 3.94 3.91 3.58 3.21 2.29 2.03 -1.83 1.60 1.50 1.46 -1.37 1.35 1.30 1.28 1.19 1.17 1.13 -1.06 1.06 1.02 1 1 2 1 1 1 1 1 1 2 1 1 1 2 2 2 2 1 2 2 1 3 1 3 1 2 2 1 S D:x2-y2 S D:x2-y2 D:x2-y2 D:z2 D:yz D:xz D:xz D:yz P:z D:yz P:z P:z P:z P:x P:x D:yz P:z S D:yz S D:x2-y2 S P:y P:z D:xy P:z -6.641 -3.278 2.836 -3.278 -3.278 -3.278 -3.278 -3.278 -3.278 3.659 -9.877 -3.278 -9.877 0.004 0.004 0.004 0.004 -3.278 0.004 -5.945 -3.278 1.493 -3.278 1.493 -9.877 10.312 3.659 -9.877 1.00 0.60 0.00 0.60 0.60 0.60 0.60 0.60 0.60 0.00 1.33 0.60 1.33 0.00 0.00 0.00 0.00 0.60 0.00 2.00 0.60 0.00 0.60 0.00 1.33 0.00 0.00 1.33 22 3 22 1 2 3 3 1 2 5 13 4 15 3 5 1 2 2 4 4 5 5 4 3 6 17 2 14 H Ta H Ta Ta Ta Ta Ta Ta Ta O Ta O Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta O O Ta O 2.871 0.00 142 A 11.08 8.92 8.06 6.63 6.35 5.69 5.42 4.50 4.39 3.61 3.60 2.75 2.64 2.41 2.38 2.27 2.23 2.17 2.01 2.00 1.87 -1.84 -1.67 -1.61 1.57 1.34 1.33 1.30 1.22 -1.13 1.12 -1.08 1.03 2 1 1 1 1 1 1 1 1 1 2 1 1 2 2 2 1 1 2 1 1 2 2 2 1 1 1 2 1 2 1 2 1 D:xz D:yz D:yz D:z2 D:z2 D:xy D:xz D:xz D:xz D:xz D:xy P:z P:z D:z2 D:xy D:z2 P:z P:z D:xy P:z P:z P:x P:y P:y D:x2-y2 P:z P:x D:xy P:z P:z P:y P:z P:y 3.659 -3.278 -3.278 -3.278 -3.278 -3.278 -3.278 -3.278 -3.278 -3.278 3.659 -9.877 -9.877 3.659 3.659 3.659 -9.877 -9.877 3.659 -9.877 -9.877 0.004 10.312 10.312 -3.278 -9.877 -9.877 3.659 -9.877 10.312 -9.877 10.312 -9.877 0.00 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.00 1.33 1.33 0.00 0.00 0.00 1.33 1.33 0.00 1.33 1.33 0.00 0.00 0.00 0.60 1.33 1.33 0.00 1.33 0.00 1.33 0.00 1.33 4 2 1 2 1 3 1 3 5 2 3 9 20 2 2 1 11 12 1 21 10 4 9 20 1 7 15 5 8 11 20 12 9 Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta O O Ta Ta Ta O O Ta O O Ta O O Ta O O Ta O O O O O 2.933 0.00 143 A 9.40 9.18 8.46 8.03 6.17 5.50 5.33 4.54 4.52 4.17 3.97 3.32 3.28 2.41 2.31 -2.19 2.04 2.02 2.02 2.01 1.80 1.73 1.57 1.45 -1.16 -1.13 1.04 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 2 2 3 D:xy D:xy D:yz D:yz D:x2-y2 D:z2 D:z2 D:xy D:x2-y2 D:xy D:xz P:y P:y D:xy D:xz P:x P:y P:y P:y P:y P:x D:xz D:xy D:xy P:y P:y S -3.278 3.659 -3.278 -3.278 -3.278 -3.278 -3.278 3.659 -3.278 -3.278 3.659 -9.877 -9.877 -3.278 -3.278 0.004 -9.877 -9.877 -9.877 -9.877 -9.877 -3.278 -3.278 3.659 10.312 10.312 1.493 0.60 0.00 0.60 0.60 0.60 0.60 0.60 0.00 0.60 0.60 0.00 1.33 1.33 0.60 0.60 0.00 1.33 1.33 1.33 1.33 1.33 0.60 0.60 0.00 0.00 0.00 0.00 4 5 2 1 1 1 2 3 2 2 3 21 10 1 5 5 9 20 11 12 14 4 3 4 21 10 2 Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta O O Ta Ta Ta O O O O O Ta Ta Ta O O Ta 3.148 0.00 144 A 30.10 8.14 6.59 5.85 5.70 5.69 5.09 3.86 -3.28 3.21 2.93 2.81 2.17 2.01 1.94 1.76 1.62 -1.49 -1.47 1.42 -1.33 1.26 1.25 1.23 1.20 1.15 1.15 1.13 1.12 1.04 1.01 -1.01 1 1 1 1 2 1 1 2 2 2 2 1 2 2 1 1 3 2 2 1 2 1 1 1 1 1 2 1 2 2 2 2 D:yz P:z D:yz D:yz P:z D:x2-y2 P:z D:z2 P:z S D:xz S D:xy D:xz D:xz P:z S P:z S P:y P:z D:xz D:z2 D:yz P:z P:z D:xy P:z D:x2-y2 S S P:z -3.278 -9.877 -3.278 -3.278 0.004 -3.278 -9.877 3.659 10.312 2.836 3.659 -6.641 3.659 3.659 -3.278 -9.877 1.493 10.312 -5.945 -9.877 10.312 -3.278 -3.278 -3.278 -9.877 -9.877 3.659 -9.877 3.659 -5.945 -5.945 0.004 0.60 1.33 0.60 0.60 0.00 0.60 1.33 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.60 1.33 0.00 0.00 2.00 1.33 0.00 0.60 0.60 0.60 1.33 1.33 0.00 1.33 0.00 2.00 2.00 0.00 3 13 4 5 3 3 15 3 13 22 1 22 1 2 1 6 3 9 3 16 20 2 4 2 9 19 2 20 3 1 2 1 Ta O Ta Ta Ta Ta O Ta O H Ta H Ta Ta Ta O Ta O Ta O O Ta Ta Ta O O Ta O Ta Ta Ta Ta 3.165 0.00 145 A 21.86 14.46 9.67 9.39 8.19 5.81 5.79 5.63 5.27 4.72 4.62 3.38 3.23 2.69 -2.17 -2.11 -2.09 -1.89 -1.83 -1.82 -1.59 1.41 1.37 -1.28 -1.27 1.22 -1.20 -1.20 -1.19 1.15 -1.10 1.06 1.03 2 2 2 2 2 1 2 2 2 1 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 1 D:xz D:xy D:xz D:xz D:xy D:xz D:xy D:xz D:xy D:xy P:x D:xz D:xz D:xy P:x P:z P:x P:z P:z P:z P:x P:y D:yz P:y P:x P:x P:y P:y P:y P:y P:x P:x D:xz 3.659 3.659 3.659 3.659 3.659 -3.278 3.659 3.659 3.659 -3.278 0.004 3.659 -3.278 3.659 10.312 10.312 10.312 10.312 10.312 10.312 10.312 0.004 3.659 10.312 10.312 -9.877 10.312 10.312 10.312 0.004 10.312 0.004 -3.278 0.00 0.00 0.00 0.00 0.00 0.60 0.00 0.00 0.00 0.60 0.00 0.00 0.60 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 0.60 5 4 2 1 5 5 2 4 1 4 3 3 4 3 19 8 18 12 7 11 16 1 2 8 13 18 7 10 21 2 14 4 2 Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta O O O O O O O Ta Ta O O O O O O Ta O Ta Ta 3.310 0.00 146 A 12.86 11.53 10.79 10.47 9.41 8.74 6.72 6.56 6.24 6.08 3.72 2.93 -2.01 1.98 1.93 1.90 -1.65 -1.61 1.48 -1.30 -1.24 -1.21 1.21 1.21 -1.13 -1.07 2 2 2 2 2 2 2 2 2 2 1 1 2 1 1 1 2 2 1 2 2 2 1 1 2 2 D:xz D:xy D:xy D:xz D:xz D:xy D:xy D:xz D:xz D:xy D:xy D:xy P:x D:z2 D:xy D:z2 P:x P:x D:yz P:y P:x P:y D:yz P:x P:z P:z 3.659 3.659 3.659 3.659 3.659 3.659 3.659 3.659 3.659 3.659 -3.278 -3.278 10.312 -3.278 -3.278 -3.278 10.312 10.312 -3.278 10.312 10.312 10.312 -3.278 -9.877 10.312 10.312 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.60 0.60 0.00 0.60 0.60 0.60 0.00 0.00 0.60 0.00 0.00 0.00 0.60 1.33 0.00 0.00 3 4 5 4 5 3 2 2 1 1 4 3 15 1 5 2 19 16 1 8 14 7 2 14 8 7 Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta O Ta Ta Ta O O Ta O O O Ta O O O 3.489 0.00 147 A 14.14 10.90 10.89 10.20 8.60 8.38 7.73 7.10 6.42 6.20 5.85 4.50 -3.24 -3.22 -3.08 2.99 2.45 -2.31 -2.28 -2.24 -1.79 1.76 1.76 -1.51 1.47 1.44 1.40 1.39 -1.39 -1.38 1.35 1.20 -1.18 -1.06 1.03 2 2 2 1 2 1 2 2 2 2 1 2 2 2 2 1 1 2 2 2 2 1 1 2 1 2 2 2 2 2 1 2 2 2 2 D:yz D:x2-y2 D:z2 D:yz D:xy D:z2 D:xy D:xz D:xz D:yz D:x2-y2 D:z2 P:y P:y P:y D:yz D:x2-y2 P:z P:z P:y P:z D:xy D:xy P:y P:z D:z2 D:x2-y2 D:z2 P:y P:y D:z2 D:yz P:y P:y D:x2-y2 3.659 3.659 3.659 -3.278 3.659 -3.278 3.659 3.659 3.659 3.659 -3.278 3.659 0.004 0.004 0.004 -3.278 -3.278 0.004 0.004 10.312 10.312 -3.278 -3.278 10.312 -9.877 3.659 3.659 3.659 10.312 10.312 -3.278 3.659 10.312 10.312 3.659 0.00 0.00 0.00 0.60 0.00 0.60 0.00 0.00 0.00 0.00 0.60 0.00 0.00 0.00 0.00 0.60 0.60 0.00 0.00 0.00 0.00 0.60 0.60 0.00 1.33 0.00 0.00 0.00 0.00 0.00 0.60 0.00 0.00 0.00 0.00 4 3 5 3 1 5 2 2 1 5 3 4 1 4 2 4 5 2 1 16 19 2 1 18 13 1 5 2 7 8 3 1 12 11 2 Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta O O Ta Ta O O Ta Ta Ta O O Ta Ta O O Ta 3.538 0.00 148 A 14.31 14.21 12.54 12.25 8.66 7.75 7.00 5.72 5.24 4.91 -4.66 -4.60 2.74 2.71 2.59 2.03 1.96 1.92 1.77 -1.65 1.59 1.59 -1.53 1.51 1.31 -1.23 -1.23 1.19 -1.14 -1.04 1.01 2 2 2 2 1 1 2 2 2 2 2 2 2 2 1 1 2 1 2 2 2 2 2 1 1 2 2 2 2 2 1 D:z2 D:xz D:x2-y2 D:xz D:z2 D:x2-y2 D:yz D:yz D:yz D:yz P:z P:z D:z2 D:z2 D:yz D:z2 D:z2 D:x2-y2 D:x2-y2 P:y D:x2-y2 P:z P:z D:xy D:xy P:z P:z D:x2-y2 P:y P:z P:y 3.659 3.659 3.659 3.659 -3.278 -3.278 3.659 3.659 3.659 3.659 0.004 0.004 3.659 3.659 -3.278 -3.278 3.659 -3.278 3.659 10.312 3.659 0.004 10.312 -3.278 -3.278 10.312 10.312 3.659 10.312 10.312 -9.877 0.00 0.00 0.00 0.00 0.60 0.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.60 0.60 0.00 0.60 0.00 0.00 0.00 0.00 0.00 0.60 0.60 0.00 0.00 0.00 0.00 0.00 1.33 3 1 4 2 3 4 2 3 4 1 2 1 2 1 4 5 5 3 2 16 1 5 13 1 2 10 21 5 15 14 16 Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta O Ta Ta O Ta Ta O O Ta O O O 3.690 0.00 149 A 19.36 18.38 13.17 11.74 9.74 9.61 7.02 -4.43 -4.39 3.48 3.39 3.30 3.04 -2.87 2.05 2.05 -2.04 1.76 1.64 1.49 1.48 1.41 -1.40 -1.26 1.03 1 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 1 3 1 2 2 2 2 1 D:x2-y2 D:x2-y2 D:xy D:xy D:yz D:x2-y2 D:x2-y2 P:y P:y D:z2 D:z2 D:xz D:xz P:z D:yz D:x2-y2 P:z D:z2 S D:yz P:y D:z2 P:y P:y P:z -3.278 3.659 3.659 3.659 3.659 -3.278 3.659 0.004 0.004 3.659 3.659 3.659 3.659 0.004 3.659 3.659 10.312 -3.278 1.493 -3.278 0.004 3.659 0.004 10.312 -9.877 0.60 0.00 0.00 0.00 0.00 0.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.60 0.00 0.60 0.00 0.00 0.00 0.00 1.33 5 5 2 1 5 4 4 2 1 2 1 2 1 5 4 1 19 4 5 5 4 3 5 19 19 Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta O Ta Ta Ta Ta Ta Ta O O 3.782 0.00 150 A 18.08 17.44 13.99 13.26 8.66 8.40 4.81 4.64 3.67 3.59 2.08 -1.62 1.59 -1.55 1.54 -1.47 -1.45 -1.34 -1.31 -1.14 -1.12 1.05 1 1 2 2 1 1 3 3 2 2 1 2 1 2 1 2 2 2 2 2 2 1 D:x2-y2 D:x2-y2 D:x2-y2 D:x2-y2 D:z2 D:z2 S S D:z2 D:z2 P:x P:x D:yz P:x D:yz S S P:x P:x S S S -3.278 -3.278 3.659 3.659 -3.278 -3.278 1.493 1.493 3.659 3.659 -9.877 0.004 -3.278 0.004 -3.278 26.213 26.213 10.312 10.312 26.213 26.213 -26.243 0.60 0.60 0.00 0.00 0.60 0.60 0.00 0.00 0.00 0.00 1.33 0.00 0.60 0.00 0.60 0.00 0.00 0.00 0.00 0.00 0.00 2.00 2 1 2 1 2 1 2 1 2 1 6 1 2 2 1 8 7 8 7 20 9 8 Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta O Ta Ta Ta Ta O O O O O O O 3.958 0.00 151 A 12.22 12.11 11.81 11.14 10.52 8.44 5.64 4.99 4.56 3.24 3.24 -3.00 2.83 2.68 -2.64 2.60 -2.47 2.23 2.22 2.11 -1.92 1.79 -1.78 1.52 1.50 -1.35 -1.33 -1.26 1.25 1.22 1.12 -1.03 1.02 1.02 -1.02 1.02 2 2 2 2 2 1 2 2 2 1 2 2 1 1 2 1 1 2 2 2 3 2 3 1 1 2 2 2 1 2 1 2 2 2 2 1 S S D:x2-y2 D:yz D:z2 D:yz D:yz D:z2 P:z D:yz P:y P:z D:x2-y2 D:z2 P:y P:z S P:x P:x S S P:y S P:y D:x2-y2 P:z P:y P:y D:x2-y2 D:xy D:z2 P:z D:x2-y2 D:x2-y2 S P:z -5.945 -5.945 3.659 3.659 3.659 -3.278 3.659 3.659 0.004 -3.278 0.004 10.312 -3.278 -3.278 10.312 -9.877 -6.641 0.004 0.004 -5.945 1.493 0.004 1.493 -9.877 -3.278 0.004 10.312 0.004 -3.278 3.659 -3.278 10.312 3.659 3.659 26.213 -9.877 2.00 2.00 0.00 0.00 0.00 0.60 0.00 0.00 0.00 0.60 0.00 0.00 0.60 0.60 0.00 1.33 1.00 0.00 0.00 2.00 0.00 0.00 0.00 1.33 0.60 0.00 0.00 0.00 0.60 0.00 0.60 0.00 0.00 0.00 0.00 1.33 2 1 3 4 3 4 3 5 4 3 5 14 3 4 16 14 22 1 2 5 5 3 4 16 2 3 15 4 1 1 5 15 5 2 13 6 Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta O Ta Ta O O H Ta Ta Ta Ta Ta Ta O Ta Ta O Ta Ta Ta Ta O Ta Ta O O 4.132 0.00 152 A 17.80 9.67 7.62 6.29 6.19 5.89 5.74 5.55 5.45 5.25 4.16 3.79 2.87 2.70 -2.29 2.27 2.23 -2.19 -1.94 1.79 -1.76 -1.60 -1.58 1.58 1.51 1.44 1.38 1.31 -1.20 1.19 -1.15 1.15 1.09 -1.07 1.06 1.06 1 1 2 2 1 1 2 2 2 2 1 2 1 1 2 3 3 2 2 1 2 2 2 3 2 1 1 1 2 2 2 1 2 2 2 1 D:z2 D:z2 P:y P:z D:x2-y2 D:yz D:yz S D:x2-y2 D:z2 D:x2-y2 D:yz D:x2-y2 D:yz P:x S S P:x S P:y D:x2-y2 P:y D:x2-y2 S S S P:z S P:y D:z2 S P:y S P:y D:z2 P:y -3.278 -3.278 0.004 0.004 -3.278 -3.278 3.659 -5.945 3.659 3.659 -3.278 3.659 -3.278 -3.278 0.004 1.493 1.493 0.004 26.213 -9.877 3.659 10.312 3.659 1.493 -5.945 -26.243 -9.877 -26.243 10.312 3.659 26.213 -9.877 -5.945 10.312 3.659 -9.877 0.60 0.60 0.00 0.00 0.60 0.60 0.00 2.00 0.00 0.00 0.60 0.00 0.60 0.60 0.00 0.00 0.00 0.00 0.00 1.33 0.00 0.00 0.00 0.00 2.00 2.00 1.33 2.00 0.00 0.00 0.00 1.33 2.00 0.00 0.00 1.33 5 4 5 4 4 5 5 3 3 3 5 4 3 4 1 1 2 2 6 19 1 17 2 3 4 18 16 6 13 2 18 16 5 16 1 14 Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta O O Ta O Ta Ta Ta O O O O Ta O O Ta O Ta O 4.240 0.00 153 A 24.66 14.46 12.53 11.21 9.44 -8.49 7.73 6.06 5.53 3.61 3.44 -3.38 3.12 -2.96 2.94 2.93 -2.24 2.07 2.00 1.45 -1.29 1.21 1.21 1.14 1.01 2 2 2 2 2 2 2 2 2 1 2 2 2 2 1 1 2 2 2 1 2 2 2 2 2 D:xz D:yz D:yz D:xy D:xy P:x D:xy D:xz D:xz D:xy D:xz P:x D:xz P:x D:xy D:xz P:x P:y P:y D:xz P:x P:z P:z D:x2-y2 D:xy 3.659 3.659 3.659 3.659 3.659 0.004 3.659 3.659 3.659 -3.278 3.659 0.004 3.659 0.004 -3.278 -3.278 10.312 0.004 0.004 -3.278 10.312 0.004 0.004 3.659 3.659 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.60 0.00 0.00 0.00 0.00 0.60 0.60 0.00 0.00 0.00 0.60 0.00 0.00 0.00 0.00 0.00 3 2 1 3 4 3 5 5 1 5 2 5 4 4 3 3 13 1 2 4 19 1 2 1 2 Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta O Ta Ta Ta O Ta Ta Ta Ta 4.246 0.00 154 A 29.84 24.11 15.15 7.99 7.19 7.06 4.05 -3.94 -3.68 3.51 3.48 -3.28 -3.04 -2.55 -2.53 2.31 -2.20 2.16 1.92 1.73 1.73 1.57 1.50 1.50 -1.11 1.10 -1.10 -1.07 1.06 -1.06 1.01 2 2 1 2 2 2 2 2 2 1 1 2 2 2 2 2 2 2 2 1 2 1 2 2 2 1 2 2 1 2 2 D:yz D:z2 D:z2 D:yz D:z2 D:yz D:x2-y2 S P:z S D:x2-y2 P:z P:y P:y S D:xy P:y D:xz D:xz D:z2 D:xy D:yz S S P:z P:y P:z P:y S S D:z2 3.659 3.659 -3.278 3.659 3.659 3.659 3.659 -5.945 0.004 -6.641 -3.278 10.312 10.312 0.004 26.213 3.659 0.004 3.659 3.659 -3.278 3.659 -3.278 -5.945 -5.945 10.312 -9.877 10.312 10.312 -26.243 26.213 3.659 0.00 0.00 0.60 0.00 0.00 0.00 0.00 2.00 0.00 1.00 0.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.60 0.00 0.60 2.00 2.00 0.00 1.33 0.00 0.00 2.00 0.00 0.00 5 4 4 3 3 4 4 5 5 22 4 19 17 3 16 2 4 2 1 5 1 5 2 1 16 13 14 13 16 14 5 Ta Ta Ta Ta Ta Ta Ta Ta Ta H Ta O O Ta O Ta Ta Ta Ta Ta Ta Ta Ta Ta O O O O O O Ta 4.379 0.00 155 A 27.23 11.78 11.29 11.17 -8.34 8.07 7.54 6.75 -6.23 5.67 5.05 -3.70 3.20 2.55 2.16 2.14 -2.01 1.72 1.69 1.69 1.66 1.52 1.45 1.43 1.31 1.29 1.21 1.15 1.07 1.02 2 2 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 1 1 1 2 1 1 2 2 2 2 2 2 1 D:xz D:xy D:z2 D:z2 P:x D:xz D:xz D:xy P:x D:xy D:xy P:x D:x2-y2 D:xy P:z P:z P:x P:x P:z P:z D:yz P:y P:y D:xz D:yz D:x2-y2 P:y P:y D:xz P:x 3.659 3.659 3.659 3.659 0.004 -3.278 3.659 3.659 0.004 -3.278 3.659 10.312 3.659 3.659 0.004 0.004 10.312 -9.877 -9.877 -9.877 3.659 -9.877 -9.877 3.659 3.659 3.659 0.004 0.004 3.659 -9.877 0.00 0.00 0.00 0.00 0.00 0.60 0.00 0.00 0.00 0.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 1.33 1.33 0.00 1.33 1.33 0.00 0.00 0.00 0.00 0.00 0.00 1.33 4 5 1 2 4 4 3 2 5 5 1 16 1 3 2 1 19 16 10 21 2 12 11 1 1 2 2 1 2 19 Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta O Ta Ta Ta Ta O O O O Ta O O Ta Ta Ta Ta Ta Ta O 4.524 0.00 156 A 37.02 18.18 17.48 10.75 10.49 10.36 -8.31 -7.99 5.46 4.40 3.83 -3.77 -3.21 2.83 -1.57 -1.51 -1.49 -1.46 -1.34 -1.31 1.31 1.24 1.21 1.14 -1.09 1.09 -1.08 -1.08 1.04 -1.04 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 3 1 1 4 3 2 4 1 2 D:xy D:xz D:xz D:xy P:x P:x S S D:xy D:xy D:x2-y2 P:x P:x D:x2-y2 P:y P:y P:x P:x S S D:xy S D:xy D:xz S S P:z S P:x P:z 3.659 3.659 3.659 3.659 0.004 0.004 -5.945 -5.945 -3.278 3.659 3.659 10.312 0.004 3.659 10.312 10.312 10.312 10.312 26.213 26.213 3.659 1.493 -3.278 -3.278 15.336 1.493 10.312 15.336 -9.877 10.312 0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.00 0.60 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 0.60 0.60 0.00 0.00 0.00 0.00 1.33 0.00 5 4 3 3 2 1 2 1 5 4 1 19 5 2 11 12 13 16 7 8 2 2 3 4 2 1 9 1 19 20 Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta O Ta Ta O O O O O O Ta Ta Ta Ta Ta Ta O Ta O O 5.149 0.00 157 A 26.39 8.32 6.37 5.37 4.90 3.52 3.41 2.65 2.37 2.23 2.15 2.07 2.03 1.79 1.74 1.70 -1.67 -1.61 -1.60 -1.52 1.46 1.44 1.40 1.35 1.32 1.28 1.24 1.24 1.21 1.15 1.15 1.12 1.10 1.09 1.09 1.06 1.04 1.02 1 2 2 1 1 2 2 1 1 2 2 2 2 2 2 1 2 2 2 2 1 1 1 2 3 2 3 1 2 1 2 2 1 2 3 1 2 2 D:x2-y2 D:xy D:xy P:x P:x D:x2-y2 D:yz D:xy D:x2-y2 P:z P:z P:y P:y P:z P:y D:xy S S P:x P:x D:x2-y2 D:z2 P:x D:x2-y2 S D:z2 S P:y S P:x D:z2 D:yz P:y D:x2-y2 S P:y D:x2-y2 S -3.278 3.659 3.659 -9.877 -9.877 3.659 3.659 -3.278 -3.278 0.004 0.004 0.004 0.004 0.004 0.004 -3.278 26.213 26.213 10.312 10.312 -3.278 -3.278 -9.877 3.659 1.493 3.659 1.493 -9.877 -5.945 -9.877 3.659 3.659 -9.877 3.659 1.493 -9.877 3.659 -5.945 0.60 0.00 0.00 1.33 1.33 0.00 0.00 0.60 0.60 0.00 0.00 0.00 0.00 0.00 0.00 0.60 0.00 0.00 0.00 0.00 0.60 0.60 1.33 0.00 0.00 0.00 0.00 1.33 2.00 1.33 0.00 0.00 1.33 0.00 0.00 1.33 0.00 2.00 5 2 1 12 11 1 3 1 2 3 4 1 5 5 2 2 11 12 12 11 1 3 7 2 5 2 1 11 4 8 1 5 6 5 2 19 4 3 Ta Ta Ta O O Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta O O O O Ta Ta O Ta Ta Ta Ta O Ta O Ta Ta O Ta Ta O Ta Ta 5.210 0.00 158 A 19.88 -5.41 5.32 5.11 4.94 4.86 4.34 3.49 3.14 2.84 2.83 2.77 2.61 2.49 2.40 2.16 2.15 1.94 1.89 -1.80 1.79 1.79 1.78 1.74 -1.71 1.62 1.54 1.40 1.38 1.37 1.30 -1.15 1.15 1.13 -1.12 1.11 -1.10 1 2 2 2 2 2 2 2 1 2 2 1 1 2 2 3 1 1 3 2 2 1 2 2 2 1 1 2 1 2 1 2 2 1 2 3 2 D:z2 S D:xz D:yz D:xz D:yz P:y D:yz D:x2-y2 D:z2 D:yz P:x P:x D:z2 S S P:x P:x S S P:z D:x2-y2 P:z D:xy S D:yz S P:z D:x2-y2 D:x2-y2 P:z S D:xy D:z2 P:x S P:x -3.278 -5.945 3.659 3.659 3.659 3.659 0.004 3.659 -3.278 3.659 3.659 -9.877 -9.877 3.659 -5.945 1.493 -9.877 -9.877 1.493 26.213 0.004 -3.278 0.004 3.659 26.213 -3.278 -6.641 0.004 -3.278 3.659 -9.877 -5.945 3.659 -3.278 10.312 1.493 10.312 0.60 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.60 0.00 0.00 1.33 1.33 0.00 2.00 0.00 1.33 1.33 0.00 0.00 0.00 0.60 0.00 0.00 0.00 0.60 1.00 0.00 0.60 0.00 1.33 2.00 0.00 0.60 0.00 0.00 0.00 4 4 1 5 2 3 5 2 4 1 1 21 10 2 5 1 7 8 2 21 2 3 1 1 10 3 22 4 1 5 16 3 2 1 7 3 8 Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta O O Ta Ta Ta O O Ta O Ta Ta Ta Ta O Ta H Ta Ta Ta O Ta Ta Ta O Ta O 5.393 0.00 159 A 23.27 10.31 6.18 5.88 5.03 4.75 4.42 -3.95 3.94 3.59 2.88 2.73 2.66 2.49 2.06 2.05 -1.86 -1.81 1.79 1.78 -1.73 1.66 -1.42 1.35 1.34 -1.31 1.29 1.26 1.25 1.22 1.21 1.17 1.17 1.15 1.14 1.10 1.10 1 2 1 2 2 1 1 2 2 2 1 2 2 2 1 1 2 2 1 2 2 2 2 1 1 2 2 1 1 3 2 1 1 2 1 1 1 D:x2-y2 D:z2 D:z2 D:xz D:yz P:x P:x S D:xz D:yz D:x2-y2 P:z P:z D:x2-y2 D:x2-y2 D:x2-y2 S S D:yz P:z S D:xy P:x D:yz P:y P:x D:xy P:z P:z S P:y D:xz D:xz D:x2-y2 P:z S S -3.278 3.659 -3.278 3.659 3.659 -9.877 -9.877 -5.945 3.659 3.659 -3.278 0.004 0.004 3.659 -3.278 -3.278 -5.945 26.213 -3.278 0.004 26.213 3.659 10.312 -3.278 -9.877 10.312 3.659 -9.877 -9.877 1.493 0.004 -3.278 -3.278 3.659 -9.877 -26.243 -26.243 0.60 0.00 0.60 0.00 0.00 1.33 1.33 2.00 0.00 0.00 0.60 0.00 0.00 0.00 0.60 0.60 2.00 0.00 0.60 0.00 0.00 0.00 0.00 0.60 1.33 0.00 0.00 1.33 1.33 0.00 0.00 0.60 0.60 0.00 1.33 2.00 2.00 3 5 3 1 2 9 20 3 2 1 1 1 2 4 4 2 4 9 3 3 20 1 9 5 13 20 2 9 20 3 3 1 2 3 6 9 20 Ta Ta Ta Ta Ta O O Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta O Ta Ta O Ta O Ta O O Ta O O Ta Ta Ta Ta Ta O O O 5.540 0.00 160 A 17.15 15.35 14.70 12.56 10.26 9.09 7.81 5.11 4.52 -3.62 3.11 3.00 2.95 -2.47 -2.34 -2.27 2.26 2.15 -1.84 1.81 -1.80 1.78 1.76 -1.73 -1.62 1.61 1.59 -1.58 -1.48 -1.40 -1.35 -1.28 1.23 -1.11 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 1 2 1 2 2 1 2 2 1 1 2 2 2 2 2 1 2 D:xz D:xz D:xz D:xy D:xy D:xz D:yz D:yz D:x2-y2 P:x D:xy D:xy D:xy P:x P:z P:z D:xz D:xy P:z D:xz P:z D:x2-y2 D:xz P:y P:y D:yz D:xy P:x P:x P:x P:y P:y D:yz P:x 3.659 3.659 3.659 3.659 3.659 3.659 3.659 3.659 3.659 10.312 3.659 3.659 3.659 0.004 10.312 10.312 -3.278 -3.278 10.312 -3.278 10.312 3.659 -3.278 10.312 10.312 -3.278 -3.278 10.312 10.312 10.312 10.312 10.312 -3.278 10.312 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 0.60 0.60 0.00 0.60 0.00 0.00 0.60 0.00 0.00 0.60 0.60 0.00 0.00 0.00 0.00 0.00 0.60 0.00 2 5 1 1 2 4 1 2 2 18 3 5 4 3 11 12 2 2 8 1 7 1 5 21 10 1 1 17 20 9 7 8 2 14 Ta Ta Ta Ta Ta Ta Ta Ta Ta O Ta Ta Ta Ta O O Ta Ta O Ta O Ta Ta O O Ta Ta O O O O O Ta O 5.703 0.00 161 A 16.03 14.19 14.01 12.34 10.97 5.96 4.88 4.52 3.66 3.62 3.42 3.32 -3.23 -3.14 3.06 2.75 -2.55 -2.51 -2.03 1.96 1.94 -1.59 1.58 -1.48 1.47 -1.46 1.42 -1.41 1.30 -1.27 1.27 -1.24 1.20 -1.18 1.14 1.10 1.06 1.05 1.02 1 2 2 2 2 1 2 2 2 1 1 2 2 2 1 2 2 2 2 1 1 2 2 2 1 2 1 2 2 2 1 2 1 2 3 1 1 1 1 D:x2-y2 D:yz D:yz D:z2 D:yz S D:z2 D:yz D:yz P:x P:x S P:y P:z D:z2 S P:x P:x D:x2-y2 D:yz D:z2 P:z S P:x D:yz P:z D:yz P:y S P:z D:x2-y2 P:x P:z P:z S D:xz D:z2 D:z2 D:yz -3.278 3.659 3.659 3.659 3.659 -6.641 3.659 3.659 3.659 -9.877 -9.877 2.836 10.312 0.004 -3.278 -5.945 10.312 10.312 3.659 -3.278 -3.278 10.312 -5.945 10.312 -3.278 10.312 -3.278 10.312 -5.945 10.312 -3.278 10.312 -9.877 10.312 1.493 -3.278 -3.278 -3.278 -3.278 0.60 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.33 1.33 0.00 0.00 0.00 0.60 2.00 0.00 0.00 0.00 0.60 0.60 0.00 2.00 0.00 0.60 0.00 0.60 0.00 2.00 0.00 0.60 0.00 1.33 0.00 0.00 0.60 0.60 0.60 0.60 4 1 2 3 3 22 4 5 4 21 10 22 15 4 5 3 21 10 4 1 4 13 2 20 2 17 5 17 1 11 3 9 16 12 3 2 1 3 4 Ta Ta Ta Ta Ta H Ta Ta Ta O O H O Ta Ta Ta O O Ta Ta Ta O Ta O Ta O Ta O Ta O Ta O O O Ta Ta Ta Ta Ta 5.755 0.00 162 A 16.12 13.86 13.23 12.86 12.43 11.66 6.76 5.66 4.14 3.92 3.81 3.29 -2.90 -2.80 2.66 -1.93 1.68 1.56 -1.46 1.40 -1.33 1.31 -1.17 -1.17 -1.10 -1.08 -1.01 -1.01 -1.00 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 1 2 1 2 1 2 2 2 2 2 2 2 D:xy D:xy D:xz D:xz D:xy D:xz D:x2-y2 D:xy D:z2 D:yz D:z2 D:x2-y2 P:y P:y D:yz P:x D:xz D:xz P:x D:xy P:x D:xy P:z P:z P:z P:y P:z P:y P:x 3.659 3.659 3.659 3.659 3.659 3.659 3.659 3.659 3.659 3.659 3.659 3.659 10.312 10.312 3.659 0.004 -3.278 -3.278 0.004 -3.278 10.312 -3.278 10.312 10.312 10.312 10.312 10.312 10.312 10.312 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 0.60 0.60 0.00 0.60 0.00 0.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1 3 3 2 2 1 2 5 1 1 2 1 9 20 2 4 2 1 5 1 15 2 8 7 9 7 20 8 19 Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta O O Ta Ta Ta Ta Ta Ta O Ta O O O O O O O Sep15-2023 14:28:14 Nodes: 1 Procs: 1 Sep15-2023 14:28:15 Nodes: 1 Procs: 1 0 Sep15-2023 14:28:15 Nodes: 1 Procs: 1 Sep15-2023 14:28:16 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Sep15-2023 14:28:21 Nodes: 1 Procs: 1 Sep15-2023 14:28:21 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Sep15-2023 14:28:24 Nodes: 1 Procs: 28 *** (NO TITLE) *** -6