NOSYM -4 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Sep15-2023 13:59:48 Hydrogen (TZP) SINGLE POINT DFT B3LYP == Not Default == TZP TZP TZP 702.8377000000004 AuxInfo=1/1/N:10;4;5;6;7;8;9;11;12;13;1;2;3/rA:14nTaTaTaO1O1O1O1OO1OO1OO1H/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s10;/rC:6.8702,4.5814,11.2994;3.8185,6.3999,12.3664;.579,4.7992,11.72;3.7694,8.2,12.5778;3.8524,5.6367,14.0041;8.0981,4.9113,12.6303;6.1958,2.8827,11.503;2.2063,5.8237,11.4126;-.3721,5.5508,13.0521;.9477,2.9053,12.1351;-.4081,4.8278,10.209;5.3991,5.9329,11.3673;7.7012,4.7106,9.66;1.0032,2.669,13.0805;/R:/0/N:10,9,11,6,7,13,4,5,8,12,3,1,2/E:(2,3)(4,5,6)(7,8)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,11.4,12.4,13.4 Restricted Restricted Point Charge Nuclei Frozen Orbital(s) 3 1 1.93000 78.39000 conjugate-gradient 1000 1.0E-08 0.00000 t21.Ta ADF 2019 Sep15-2023 13:59:42 1 1 Tantalum TZP 4d t21.O ADF 2019 Sep15-2023 13:59:47 1 1 Oxygen TZP 1s t21.H ADF 2019 Sep15-2023 13:59:40 1 1 Hydrogen TZP 102.53 9.03 113.12 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -7.314 -7.201 -7.059 -6.916 -6.732 -6.701 -6.491 -6.137 -6.122 -5.815 -0.247 0.308 0.425 0.586 0.973 1.058 1.195 1.496 1.557 1.812 A A A A A A A A A A A A A A A A A A A A 0.00000000013830 0.00009384208363 0.00012025375766 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Ta Ta Ta O O O O O O O O O O H 2.0613 2.2514 2.2588 -1.0669 -1.0661 -1.1389 -1.1353 -1.1642 -1.0513 -0.9269 -1.0472 -1.1714 -1.1325 0.3293 2.1135 2.0981 2.1013 1.9367 1.9382 1.9280 1.9287 1.9274 1.9388 1.8763 1.9398 1.9258 1.9288 0.5706 6.1985 6.1298 6.1246 5.1050 5.1021 5.1887 5.1843 5.2126 5.0860 5.0219 5.0814 5.2222 5.1817 0.1001 2.5960 2.4893 2.4845 0.0252 0.0258 0.0222 0.0224 0.0242 0.0265 0.0288 0.0260 0.0234 0.0221 0.0000 14.0306 14.0314 14.0307 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 Ta Ta Ta O 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Ta O O O Ta 1.195 0.00 80 A 27.25 7.60 7.19 5.62 4.35 3.34 2.99 2.92 2.57 2.16 1.88 1.83 1.76 1.70 1.69 1.62 1.49 1.31 1.28 1.22 1.17 1.06 1.02 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 2 1 2 2 1 1 D:yz D:xy P:y D:x2-y2 D:x2-y2 D:z2 P:z D:z2 D:yz S D:xz D:yz P:y D:xz D:x2-y2 D:yz P:y D:yz P:z D:xz P:y P:y P:x -3.278 -3.278 -9.877 -3.278 -3.278 -3.278 0.004 -3.278 -3.278 2.836 -3.278 -3.278 -9.877 -3.278 -3.278 3.659 -9.877 3.659 -9.877 3.659 0.004 -9.877 -9.877 0.60 0.60 1.33 0.60 0.60 0.60 0.00 0.60 0.60 0.00 0.60 0.60 1.33 0.60 0.60 0.00 1.33 0.00 1.33 0.00 0.00 1.33 1.33 3 3 11 2 3 2 3 3 1 14 1 2 8 2 1 2 9 3 8 3 2 10 9 Ta Ta O Ta Ta Ta Ta Ta Ta H Ta Ta O Ta Ta Ta O Ta O Ta Ta O O 1.496 0.00 81 A 30.95 19.71 15.93 11.28 5.15 4.48 -2.82 -2.32 2.19 -2.12 2.05 2.00 1.84 1.40 1.34 -1.28 1.24 -1.21 -1.19 1.19 1.18 1 2 2 3 1 1 2 2 2 2 1 1 1 2 1 2 1 2 2 3 3 S S S S D:xz D:x2-y2 P:y P:z S D:yz P:x D:yz D:xy P:x P:x P:x P:z P:z P:y S S -6.641 2.836 -5.945 1.493 -3.278 -3.278 0.004 10.312 -5.945 3.659 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P:z S D:x2-y2 D:xz P:x S P:z P:x P:z P:y D:xz D:xz -3.278 0.004 -3.278 -3.278 -3.278 -9.877 -3.278 -3.278 0.004 -9.877 -3.278 -3.278 -3.278 -9.877 -6.641 3.659 3.659 -9.877 1.493 10.312 -9.877 -9.877 -9.877 -3.278 3.659 0.60 0.00 0.60 0.60 0.60 1.33 0.60 0.60 0.00 1.33 0.60 0.60 0.60 1.33 1.00 0.00 0.00 1.33 0.00 0.00 1.33 1.33 1.33 0.60 0.00 3 3 3 2 1 9 2 2 2 5 2 3 1 11 14 3 3 7 3 8 9 8 4 1 2 Ta Ta Ta Ta Ta O Ta Ta Ta O Ta Ta Ta O H Ta Ta O Ta O O O O Ta Ta 2.105 0.00 85 A 23.20 9.92 7.11 6.00 4.88 4.85 4.27 3.90 3.31 3.19 2.97 2.40 2.37 2.22 2.08 1.69 1.24 1.19 1.18 1.13 1.10 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 D:yz D:xz D:xz D:yz D:yz D:z2 D:xy P:z P:y P:y D:x2-y2 P:z D:x2-y2 P:z P:z D:yz D:xz P:x P:x P:x D:z2 -3.278 -3.278 -3.278 3.659 -3.278 -3.278 -3.278 -9.877 -9.877 -9.877 -3.278 0.004 -3.278 0.004 -9.877 -3.278 -3.278 -9.877 -9.877 -9.877 -3.278 0.60 0.60 0.60 0.00 0.60 0.60 0.60 1.33 1.33 1.33 0.60 0.00 0.60 0.00 1.33 0.60 0.60 1.33 1.33 1.33 0.60 1 1 3 1 2 3 2 12 6 13 1 3 3 1 11 3 2 11 4 9 2 Ta Ta Ta Ta Ta Ta Ta O O O Ta Ta Ta Ta O Ta Ta O O O Ta 2.334 0.00 86 A 14.31 10.11 8.44 5.99 5.86 5.74 5.44 -5.09 4.95 4.53 4.19 4.15 3.95 3.61 2.93 2.28 2.08 2.02 -1.88 1.42 1.39 -1.22 1.19 1.12 1.07 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 2 1 2 2 2 2 2 1 2 D:x2-y2 D:z2 D:yz P:y D:yz P:y D:xz P:y D:xy D:x2-y2 P:y P:y D:x2-y2 P:y P:y D:xy P:x D:xy P:y D:xy D:yz P:x D:x2-y2 P:x P:x -3.278 -3.278 -3.278 0.004 -3.278 -9.877 -3.278 10.312 -3.278 -3.278 0.004 -9.877 3.659 -9.877 -9.877 -3.278 0.004 -3.278 10.312 3.659 3.659 10.312 3.659 -9.877 0.004 0.60 0.60 0.60 0.00 0.60 1.33 0.60 0.00 0.60 0.60 0.00 1.33 0.00 1.33 1.33 0.60 0.00 0.60 0.00 0.00 0.00 0.00 0.00 1.33 0.00 3 3 3 3 2 8 3 8 2 2 2 9 3 11 10 1 3 3 11 1 2 8 2 4 1 Ta Ta Ta Ta Ta O Ta O Ta Ta Ta O Ta O O Ta Ta Ta O Ta Ta O Ta O Ta 2.400 0.00 87 A 16.95 12.95 8.69 6.85 6.16 4.20 3.46 3.32 3.02 2.89 2.88 2.67 2.63 2.05 1.73 1.63 1.58 1.54 1.53 -1.47 1.34 1.34 1.32 1.29 1.18 1.14 -1.04 1.03 -1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 2 2 1 2 2 2 1 1 2 2 2 D:x2-y2 D:xy D:z2 D:xz D:xz D:yz P:y P:x P:z D:x2-y2 D:z2 P:x P:x D:x2-y2 P:x D:xz D:yz P:z P:y P:x P:x P:x P:z D:x2-y2 P:y D:z2 P:x D:z2 P:z -3.278 -3.278 -3.278 -3.278 -3.278 -3.278 -9.877 -9.877 -9.877 -3.278 -3.278 -9.877 -9.877 3.659 -9.877 3.659 3.659 -9.877 0.004 10.312 -9.877 0.004 0.004 3.659 -9.877 -3.278 10.312 3.659 10.312 0.60 0.60 0.60 0.60 0.60 0.60 1.33 1.33 1.33 0.60 0.60 1.33 1.33 0.00 1.33 0.00 0.00 1.33 0.00 0.00 1.33 0.00 0.00 0.00 1.33 0.60 0.00 0.00 0.00 1 2 1 2 3 1 12 4 8 2 2 6 12 2 13 2 3 6 1 4 7 2 2 1 6 3 12 3 12 Ta Ta Ta Ta Ta Ta O O O Ta Ta O O Ta O Ta Ta O Ta O O Ta Ta Ta O Ta O Ta O 2.661 0.00 88 A 18.30 13.36 7.63 6.45 5.94 5.71 4.94 3.84 3.81 3.81 3.54 3.32 3.20 2.51 2.49 2.03 1.86 1.76 1.76 1.74 -1.60 -1.48 1.45 1.32 1.17 1.06 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 2 2 2 1 2 D:z2 D:x2-y2 D:yz D:z2 D:z2 D:xy D:xz D:x2-y2 P:x P:y P:x P:z P:x D:x2-y2 D:xy D:xz D:xy D:x2-y2 P:y D:yz P:y P:x P:z P:x P:z D:z2 -3.278 -3.278 -3.278 -3.278 3.659 -3.278 -3.278 3.659 -9.877 -9.877 -9.877 -9.877 -9.877 -3.278 3.659 -3.278 3.659 -3.278 -9.877 -3.278 10.312 10.312 0.004 0.004 -9.877 3.659 0.60 0.60 0.60 0.60 0.00 0.60 0.60 0.00 1.33 1.33 1.33 1.33 1.33 0.60 0.00 0.60 0.00 0.60 1.33 0.60 0.00 0.00 0.00 0.00 1.33 0.00 3 2 2 2 3 3 2 2 8 5 9 4 11 1 3 3 2 3 8 3 5 9 2 3 5 1 Ta Ta Ta Ta Ta Ta Ta Ta O O O O O Ta Ta Ta Ta Ta O Ta O O Ta Ta O Ta 2.720 0.00 89 A 15.22 9.54 8.02 7.70 7.55 6.69 4.96 4.63 4.05 4.01 -3.33 3.20 -3.14 2.38 2.26 2.01 2.01 1.95 1.92 -1.82 1.73 1.57 1.46 1.29 1.10 1.00 1 2 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 2 2 3 2 D:yz P:z D:xz D:z2 D:z2 D:z2 D:x2-y2 P:z D:z2 P:z P:z P:z P:z D:xz D:x2-y2 P:z D:x2-y2 D:yz P:x P:z P:x D:xy D:xz P:x S D:xy -3.278 0.004 -3.278 3.659 -3.278 -3.278 -3.278 -9.877 -3.278 -9.877 10.312 -9.877 10.312 -3.278 3.659 -9.877 -3.278 -3.278 -9.877 10.312 -9.877 -3.278 3.659 0.004 1.493 3.659 0.60 0.00 0.60 0.00 0.60 0.60 0.60 1.33 0.60 1.33 0.00 1.33 0.00 0.60 0.00 1.33 0.60 0.60 1.33 0.00 1.33 0.60 0.00 0.00 0.00 0.00 2 2 1 2 2 3 2 12 1 4 12 8 8 2 1 5 3 1 13 4 11 3 1 3 2 3 Ta Ta Ta Ta Ta Ta Ta O Ta O O O O Ta Ta O Ta Ta O O O Ta Ta Ta Ta Ta 2.932 0.00 90 A 37.01 6.97 5.91 5.28 5.06 4.38 4.26 3.29 3.07 2.90 2.85 2.74 -2.65 2.46 2.04 -1.94 1.81 1.71 1.68 -1.57 1.56 1.55 1.55 1.34 -1.33 1.31 1.23 1.20 -1.16 -1.06 -1.01 1 1 2 2 1 1 2 2 2 1 1 1 2 2 2 2 2 1 3 2 1 1 1 2 2 1 1 2 2 2 2 D:xy D:xz D:xz P:z P:y D:xz P:y D:x2-y2 D:xz P:z P:y D:yz P:y D:x2-y2 D:yz P:y D:xy P:x S P:y P:z D:x2-y2 P:y D:xz P:x P:y P:x D:z2 S P:z P:x -3.278 -3.278 3.659 0.004 -9.877 -3.278 0.004 3.659 3.659 -9.877 -9.877 -3.278 10.312 3.659 3.659 10.312 3.659 -9.877 1.493 10.312 -9.877 -3.278 -9.877 3.659 10.312 -9.877 -9.877 3.659 -5.945 10.312 0.004 0.60 0.60 0.00 0.00 1.33 0.60 0.00 0.00 0.00 1.33 1.33 0.60 0.00 0.00 0.00 0.00 0.00 1.33 0.00 0.00 1.33 0.60 1.33 0.00 0.00 1.33 1.33 0.00 2.00 0.00 0.00 1 1 1 1 6 2 1 1 2 7 12 1 6 2 1 12 1 7 2 13 6 2 7 3 7 13 12 1 2 12 2 Ta Ta Ta Ta O Ta Ta Ta Ta O O Ta O Ta Ta O Ta O Ta O O Ta O Ta O O O Ta Ta O Ta 3.012 0.00 91 A 37.82 8.51 8.48 6.11 4.85 4.69 4.53 3.85 3.73 3.52 3.13 -3.08 2.19 1.98 1.84 -1.83 1.80 -1.44 1.34 1.24 1.08 1.07 1.01 1 2 2 2 1 2 1 1 2 1 1 2 1 1 1 2 1 2 1 2 2 2 1 D:z2 D:xy D:z2 D:x2-y2 P:x P:x D:xz P:x P:y P:x D:x2-y2 P:x D:yz D:xy D:z2 P:z D:z2 P:x P:x D:yz D:z2 D:xy P:z -3.278 3.659 3.659 3.659 -9.877 0.004 -3.278 -9.877 0.004 -9.877 -3.278 10.312 -3.278 -3.278 -3.278 10.312 -3.278 10.312 -9.877 3.659 3.659 3.659 -9.877 0.60 0.00 0.00 0.00 1.33 0.00 0.60 1.33 0.00 1.33 0.60 0.00 0.60 0.60 0.60 0.00 0.60 0.00 1.33 0.00 0.00 0.00 1.33 1 2 1 1 13 1 2 6 1 12 1 12 2 2 3 6 2 13 7 3 2 3 6 Ta Ta Ta Ta O Ta Ta O Ta O Ta O Ta Ta Ta O Ta O O Ta Ta Ta O 3.037 0.00 92 A 21.53 16.23 7.28 7.28 7.10 5.21 4.54 4.42 -3.59 3.37 3.20 2.69 -2.35 2.15 2.15 2.14 2.02 1.96 -1.88 1.85 1.40 1.20 1.11 1.09 1.04 1 1 1 1 2 1 2 2 2 2 2 1 2 1 1 1 1 1 2 1 2 2 2 2 1 D:yz D:xz D:xy P:z P:z P:y D:x2-y2 D:xz P:z D:yz P:y D:z2 P:y P:y P:z D:x2-y2 P:z D:yz P:y D:z2 D:z2 D:xy D:x2-y2 D:xy D:xz -3.278 -3.278 -3.278 -9.877 0.004 -9.877 3.659 3.659 10.312 3.659 0.004 -3.278 10.312 -9.877 -9.877 -3.278 -9.877 -3.278 10.312 -3.278 3.659 3.659 3.659 3.659 -3.278 0.60 0.60 0.60 1.33 0.00 1.33 0.00 0.00 0.00 0.00 0.00 0.60 0.00 1.33 1.33 0.60 1.33 0.60 0.00 0.60 0.00 0.00 0.00 0.00 0.60 1 1 1 7 1 13 1 1 7 2 1 1 13 12 6 1 13 2 12 2 1 2 2 1 3 Ta Ta Ta O Ta O Ta Ta O Ta Ta Ta O O O Ta O Ta O Ta Ta Ta Ta Ta Ta 3.905 0.00 93 A 19.81 18.31 16.76 15.63 4.14 4.03 3.66 3.58 3.32 3.11 -2.87 -2.41 2.14 2.14 2.08 2.01 1.75 1.73 -1.69 1.65 -1.56 -1.33 1.21 1.21 -1.18 1.18 -1.05 1.04 2 2 2 2 2 2 2 1 2 3 2 2 2 2 1 2 2 2 2 2 2 2 1 2 1 1 2 1 D:xy D:yz D:yz D:yz D:z2 D:x2-y2 P:x D:x2-y2 D:xy S P:y D:x2-y2 D:xy P:x D:xz P:y P:z D:z2 P:z D:x2-y2 P:y P:y D:yz S S D:z2 S D:x2-y2 3.659 3.659 3.659 3.659 3.659 3.659 0.004 -3.278 3.659 1.493 10.312 3.659 3.659 0.004 -3.278 0.004 0.004 3.659 10.312 3.659 10.312 10.312 -3.278 -5.945 -6.641 -3.278 26.213 -3.278 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.60 0.00 0.00 0.00 0.00 0.00 0.00 0.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.60 2.00 1.00 0.60 0.00 0.60 3 1 3 2 2 1 2 2 2 3 11 2 1 3 3 2 2 1 4 3 13 5 1 2 14 2 8 1 Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta O Ta Ta Ta Ta Ta Ta Ta O Ta O O Ta Ta H Ta O Ta 4.012 0.00 94 A 16.65 15.61 15.59 9.21 9.05 5.94 4.37 4.16 3.99 2.68 2.46 2.38 -2.20 2.08 1.94 1.81 -1.75 -1.73 1.50 -1.38 1.29 -1.25 1.18 1.02 1.02 1.00 2 2 2 2 2 2 2 2 2 1 2 2 2 3 2 1 2 2 1 2 2 2 2 1 1 1 D:z2 D:z2 D:x2-y2 D:xz D:xy D:xy D:yz P:y P:y D:yz D:yz D:x2-y2 P:y S D:x2-y2 D:xz P:z P:z D:xz P:y D:xy S S P:y D:yz P:y 3.659 3.659 3.659 3.659 3.659 3.659 3.659 0.004 0.004 -3.278 3.659 3.659 10.312 1.493 3.659 -3.278 10.312 10.312 -3.278 10.312 3.659 26.213 -5.945 -9.877 -3.278 -9.877 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 0.00 0.60 0.00 0.00 0.60 0.00 0.00 0.00 2.00 1.33 0.60 1.33 3 2 3 3 2 3 3 1 2 3 1 1 9 3 2 1 10 8 3 8 1 12 3 10 1 4 Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta O Ta Ta Ta O O Ta O Ta O Ta O Ta O 4.045 0.00 95 A 20.09 13.11 10.55 9.67 8.00 5.96 5.45 4.06 3.57 3.30 3.01 2.55 2.34 2.28 2.20 2.08 -1.76 1.74 1.64 -1.56 1.54 1.27 1.20 1.11 -1.02 2 2 2 2 2 2 2 3 2 1 3 1 1 2 1 2 2 1 1 2 2 2 1 2 2 D:xy D:xy D:yz D:yz D:yz S D:x2-y2 S D:x2-y2 D:z2 S P:z D:z2 P:y D:x2-y2 D:xy P:y D:yz D:xz P:x P:z D:z2 D:z2 P:y P:z 3.659 3.659 3.659 3.659 3.659 -5.945 3.659 1.493 3.659 -3.278 1.493 -9.877 -3.278 0.004 -3.278 3.659 10.312 -3.278 -3.278 10.312 0.004 3.659 -3.278 10.312 10.312 0.00 0.00 0.00 0.00 0.00 2.00 0.00 0.00 0.00 0.60 0.00 1.33 0.60 0.00 0.60 0.00 0.00 0.60 0.60 0.00 0.00 0.00 0.60 0.00 0.00 1 3 2 3 1 2 1 2 3 2 3 5 3 2 2 2 6 2 1 7 2 3 1 4 10 Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta O Ta Ta Ta Ta O Ta Ta O Ta Ta Ta O O 4.157 0.00 96 A 12.43 12.22 11.55 10.74 9.59 9.34 5.00 4.74 3.39 2.61 2.59 2.55 2.49 2.32 1.92 1.80 1.70 -1.47 1.41 -1.31 1.19 -1.18 1.10 -1.01 1.00 2 2 2 2 2 2 2 3 3 2 2 2 2 2 2 2 1 2 1 2 1 2 2 2 1 D:x2-y2 P:x D:xz D:z2 D:xy D:yz D:z2 S S P:x S D:yz D:x2-y2 P:x D:xz P:z D:xy P:x D:xz P:z D:x2-y2 P:z P:z S S 3.659 0.004 3.659 3.659 3.659 3.659 3.659 1.493 1.493 0.004 -5.945 3.659 3.659 0.004 3.659 0.004 -3.278 10.312 -3.278 10.312 -3.278 10.312 0.004 26.213 -26.243 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 0.00 0.00 0.00 0.00 0.00 0.60 0.00 0.60 0.00 0.60 0.00 0.00 0.00 2.00 3 2 2 3 1 3 1 1 3 1 3 2 1 3 1 1 2 9 1 12 2 8 3 12 12 Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta O Ta O Ta O Ta O O 4.286 0.00 97 A 31.88 14.12 13.92 7.91 6.18 5.13 2.72 2.37 2.10 2.01 2.01 1.78 1.74 1.58 1.43 -1.30 1.26 -1.20 -1.16 1.14 2 2 2 2 2 2 1 2 1 1 2 2 2 3 1 2 2 1 2 1 D:xz D:x2-y2 D:yz D:yz D:z2 D:x2-y2 P:x P:x D:x2-y2 D:yz P:z D:xy D:x2-y2 S D:xy P:z D:xz S P:z D:yz 3.659 3.659 3.659 3.659 3.659 3.659 -9.877 0.004 -3.278 -3.278 0.004 3.659 3.659 1.493 -3.278 10.312 3.659 -6.641 10.312 -3.278 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 0.60 0.60 0.00 0.00 0.00 0.00 0.60 0.00 0.00 1.00 0.00 0.60 2 3 1 3 3 2 8 2 1 3 1 2 1 2 3 8 3 14 12 1 Ta Ta Ta Ta Ta Ta O Ta Ta Ta Ta Ta Ta Ta Ta O Ta H O Ta 4.445 0.00 98 A 15.09 12.88 11.97 10.68 8.89 7.96 4.99 4.53 4.41 3.10 2.21 -2.16 2.09 1.95 -1.68 1.66 1.32 1.30 1.30 1.22 1.15 -1.14 -1.12 1.01 2 2 2 2 2 2 2 2 1 2 2 2 2 1 2 2 3 2 3 2 2 2 2 1 D:z2 D:xy D:z2 D:xy D:z2 D:xz P:y D:yz D:z2 S P:z P:y D:yz D:x2-y2 P:z D:xy S P:z S P:y P:x P:z P:x P:z 3.659 3.659 3.659 3.659 3.659 3.659 0.004 3.659 -3.278 -5.945 0.004 10.312 3.659 -3.278 10.312 3.659 1.493 10.312 1.493 0.004 0.004 10.312 10.312 -9.877 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.60 2.00 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 1.33 1 2 2 3 3 3 2 2 1 3 2 12 1 1 4 1 2 5 3 1 1 11 4 13 Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta O Ta Ta O Ta Ta O Ta Ta Ta O O O 4.473 0.00 99 A 19.32 11.74 11.00 6.44 6.42 6.25 6.08 5.64 4.66 4.48 3.98 3.59 3.14 -3.14 -2.87 2.10 -1.90 -1.84 1.66 1.64 1.53 1.45 1.40 1.38 1.30 1.05 -1.02 1.00 2 2 2 2 2 2 2 3 2 2 2 1 2 2 2 1 2 2 2 2 2 1 1 1 1 2 2 1 D:xz D:x2-y2 D:xz D:x2-y2 D:xy P:z P:x S D:xy D:z2 D:z2 D:xy P:x S S P:x S S P:y P:z D:xz D:z2 D:xz P:y D:xy S P:y D:z2 3.659 3.659 3.659 3.659 3.659 0.004 0.004 1.493 3.659 3.659 3.659 -3.278 0.004 26.213 -5.945 -9.877 26.213 -5.945 0.004 10.312 3.659 -3.278 -3.278 -9.877 -3.278 -5.945 10.312 -3.278 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 0.00 2.00 1.33 0.00 2.00 0.00 0.00 0.00 0.60 0.60 1.33 0.60 2.00 0.00 0.60 2 2 3 1 3 3 3 2 1 2 3 1 2 9 2 12 8 1 3 9 1 2 3 7 3 3 11 1 Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta O Ta O O Ta Ta O Ta Ta Ta O Ta Ta O Ta 4.745 0.00 100 A 27.72 15.29 11.39 5.68 5.15 3.37 3.12 3.11 3.06 2.93 2.38 2.24 2.14 -2.06 -1.69 1.66 1.48 1.26 1.24 -1.19 1.17 -1.09 2 2 2 2 2 2 2 2 2 1 2 1 2 2 2 3 1 1 2 2 1 2 D:xy D:xz D:xz D:xy P:x D:yz P:z D:yz D:z2 D:xz P:y D:x2-y2 S S P:x S P:y D:z2 D:xy P:y P:x S 3.659 3.659 3.659 3.659 0.004 3.659 0.004 3.659 3.659 -3.278 0.004 -3.278 -5.945 26.213 10.312 1.493 -9.877 -3.278 3.659 10.312 -9.877 26.213 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.60 0.00 0.60 2.00 0.00 0.00 0.00 1.33 0.60 0.00 0.00 1.33 0.00 2 3 1 3 3 2 3 1 3 2 3 1 3 11 4 2 7 1 1 8 8 8 Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta O O Ta O Ta Ta O O O 4.902 0.00 101 A 19.37 18.94 17.76 9.40 5.80 5.38 4.35 3.19 3.14 2.39 -2.32 2.29 2.28 1.89 -1.88 -1.76 -1.73 -1.48 1.44 1.42 1.39 1.28 -1.24 1.22 1.19 -1.16 1.11 1.03 1.02 2 2 2 2 2 2 2 1 2 3 2 1 2 2 2 2 2 2 1 2 2 1 2 1 1 2 1 1 2 D:yz D:yz D:xz D:x2-y2 P:y P:z D:z2 D:yz D:x2-y2 S P:y D:xz D:z2 P:z P:z P:y P:z P:x D:xy S D:z2 D:xy P:y D:x2-y2 P:z P:x P:z P:z P:z 3.659 3.659 3.659 3.659 0.004 0.004 3.659 -3.278 3.659 1.493 10.312 -3.278 3.659 0.004 10.312 10.312 10.312 10.312 -3.278 -5.945 3.659 -3.278 10.312 -3.278 -9.877 10.312 -9.877 -9.877 0.004 0.00 0.00 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 0.60 2.00 0.00 0.60 0.00 0.60 1.33 0.00 1.33 1.33 0.00 3 1 1 3 3 1 1 1 1 3 11 3 3 2 7 13 10 11 1 3 2 3 6 3 7 13 9 6 3 Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta O Ta Ta Ta O O O O Ta Ta Ta Ta O Ta O O O O Ta 5.032 0.00 102 A 24.94 12.52 11.38 8.04 7.29 6.45 5.66 4.87 4.20 4.14 -3.07 -2.95 2.47 -2.40 -2.21 2.03 2.01 1.93 1.69 -1.68 1.57 1.52 1.50 -1.28 1.23 1.13 1.12 -1.11 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 3 1 2 1 1 1 2 D:x2-y2 D:x2-y2 P:x D:x2-y2 P:y D:yz D:xy D:yz S D:xy S P:z D:z2 P:x S P:x P:y D:xz D:xz P:y P:z S P:z P:y P:x D:yz P:y P:z 3.659 3.659 0.004 -3.278 0.004 3.659 3.659 3.659 -5.945 3.659 26.213 10.312 3.659 10.312 26.213 0.004 10.312 -3.278 3.659 10.312 0.004 1.493 -9.877 10.312 -9.877 -3.278 -9.877 10.312 0.00 0.00 0.00 0.60 0.00 0.00 0.00 0.00 2.00 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 1.33 0.00 1.33 0.60 1.33 0.00 1 2 1 1 1 1 3 3 3 1 6 6 1 13 7 3 7 1 3 13 1 3 6 8 13 3 4 7 Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta O O Ta O O Ta O Ta Ta O Ta Ta O O O Ta O O 5.194 0.00 103 A 17.01 12.94 12.62 12.59 8.81 7.35 4.46 3.92 3.16 -3.04 -3.00 2.70 2.35 -2.12 1.92 1.85 -1.14 1.10 1.10 1.06 1.05 1.04 1.03 1.01 2 2 3 2 2 2 2 1 2 2 2 2 1 2 2 1 2 1 2 1 1 2 1 1 D:xy D:z2 S D:x2-y2 S D:z2 P:z D:xz D:x2-y2 S P:z P:x D:xz P:x D:xz P:z S S D:xz D:yz D:xy P:z P:x D:yz 3.659 3.659 1.493 3.659 -5.945 3.659 0.004 -3.278 3.659 26.213 10.312 0.004 -3.278 10.312 3.659 -9.877 26.213 -26.243 3.659 -3.278 -3.278 0.004 -9.877 -3.278 0.00 0.00 0.00 0.00 2.00 0.00 0.00 0.60 0.00 0.00 0.00 0.00 0.60 0.00 0.00 1.33 0.00 2.00 0.00 0.60 0.60 0.00 1.33 0.60 1 1 3 2 3 3 3 1 3 9 9 1 3 7 3 9 6 9 1 3 3 1 7 2 Ta Ta Ta Ta Ta Ta Ta Ta Ta O O Ta Ta O Ta O O O Ta Ta Ta Ta O Ta Sep15-2023 13:59:40 Nodes: 1 Procs: 1 Sep15-2023 13:59:40 Nodes: 1 Procs: 1 0 Sep15-2023 13:59:41 Nodes: 1 Procs: 1 Sep15-2023 13:59:42 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Sep15-2023 13:59:46 Nodes: 1 Procs: 1 Sep15-2023 13:59:47 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Sep15-2023 13:59:48 Nodes: 1 Procs: 28 *** (NO TITLE) *** -4