NOSYM 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Jun23-2023 10:52:55 Hydrogen (TZP) SINGLE POINT DFT B3LYP == Not Default == TZP TZP TZP 711.5140000000004 AuxInfo=1/1/N:11;13;4;5;6;7;8;9;10;12;2;1;3/rA:15nWWWO1O1O1O1OO1O1OOOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s11;/rC:3.1404,1.9133,11.7377;4.6074,5.2651,11.4169;3.3643,8.4537,12.7504;4.7987,5.1818,9.7007;6.1934,5.4344,12.0841;1.5543,1.8467,12.4235;2.9935,1.6361,10.0355;3.5775,6.799,11.8249;4.7697,8.7837,13.7054;2.0176,8.3107,13.8253;3.14,9.9291,11.5989;3.868,3.6467,12.0604;4.2161,.5222,12.417;4.0054,.1811,13.3129;2.2232,10.2152,11.3976;/R:/0/N:11,9,10,13,6,7,4,5,8,12,3,1,2/E:(1,4)(2,3,5,6)(7,8)(9,10)(11,12)/CRV:2.1,3.1,5.1,6.1,7.1,8.1 Restricted Restricted Point Charge Nuclei Frozen Orbital(s) 3 1 1.93000 78.39000 conjugate-gradient 1000 1.0E-08 0.00000 t21.W ADF 2019 Jun23-2023 10:52:49 1 1 Tungsten TZP 4d t21.O ADF 2019 Jun23-2023 10:52:48 1 1 Oxygen TZP 1s t21.H ADF 2019 Jun23-2023 10:52:47 1 1 Hydrogen TZP 102.13 9.45 113.30 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 -10.020 -9.821 -9.775 -9.664 -9.570 -9.380 -9.319 -8.875 -8.849 -8.838 -2.975 -2.658 -2.276 -2.010 -1.725 -1.718 -1.315 -1.046 -0.747 -0.427 A A A A A A A A A A A A A A A A A A A A 0.00000000015597 0.00011344819161 0.00015054953044 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 W W W O O O O O O O O O O H H 2.6396 2.6865 2.6408 -0.8115 -0.8112 -0.8174 -0.8170 -1.0903 -0.8171 -0.8172 -0.8081 -1.0901 -0.8080 0.3607 0.3602 2.0680 2.0470 2.0680 1.9735 1.9735 1.9720 1.9716 1.9350 1.9716 1.9720 1.8879 1.9350 1.8881 0.5494 0.5497 6.0887 6.0759 6.0883 4.7989 4.7986 4.8064 4.8070 5.1271 4.8070 4.8061 4.8871 5.1269 4.8867 0.0899 0.0900 3.1768 3.1632 3.1760 0.0391 0.0391 0.0390 0.0385 0.0282 0.0385 0.0390 0.0331 0.0282 0.0331 0.0000 0.0000 14.0270 14.0274 14.0270 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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5.53 5.50 5.44 5.26 4.14 3.33 2.96 2.31 1.92 1.86 1.86 1.82 1.80 1.73 -1.46 -1.42 1.38 1.25 1 1 2 1 2 1 2 1 1 1 1 1 1 3 3 3 1 2 2 1 1 D:yz D:xy S D:x2-y2 S D:z2 S D:x2-y2 P:y P:y D:xz S S S S S D:xy S S P:z P:x -4.351 -4.351 -6.205 -4.351 -6.205 -4.351 -6.205 -4.351 -9.877 -9.877 -4.351 -26.243 -26.243 1.582 1.582 1.582 -4.351 26.213 26.213 -9.877 -9.877 0.80 0.80 2.00 0.80 2.00 0.80 2.00 0.80 1.33 1.33 0.80 2.00 2.00 0.00 0.00 0.00 0.80 0.00 0.00 1.33 1.33 3 1 2 2 1 2 3 1 6 10 2 12 8 1 2 3 3 12 8 12 8 W W W W W W W W O O W O O W W W W O O O O -0.747 0.00 82 A 12.42 12.37 11.88 8.28 8.07 7.18 7.15 5.71 3.56 3.52 2.41 2.39 2.01 1.17 1.04 1.03 2 2 2 1 3 3 3 1 1 1 2 2 1 1 1 1 S S S D:yz S S S D:xy S S S S D:yz P:y P:y P:y -6.205 -6.205 -6.205 -4.351 1.582 1.582 1.582 -4.351 -6.641 -6.641 2.836 2.836 -4.351 -9.877 -9.877 -9.877 2.00 2.00 2.00 0.80 0.00 0.00 0.00 0.80 1.00 1.00 0.00 0.00 0.80 1.33 1.33 1.33 3 1 2 3 2 3 1 1 14 15 14 15 1 11 6 13 W W W W W W W W H H H H W O O O -0.427 0.00 83 A 16.28 16.22 5.94 5.89 5.42 5.32 5.04 5.02 4.91 3.42 3.39 3.27 2.82 2.25 -1.42 -1.39 1.27 1.20 1.12 1.09 1.08 2 2 1 1 3 3 2 2 1 1 1 1 1 1 2 2 1 1 1 1 1 S S S S S S S S D:yz D:xy D:xz D:x2-y2 D:yz D:xy S S P:x P:y S S P:y -6.205 -6.205 -6.641 -6.641 1.582 1.582 2.836 2.836 -4.351 -4.351 -4.351 -4.351 -4.351 -4.351 26.213 26.213 -9.877 -9.877 -26.243 -26.243 -9.877 2.00 2.00 1.00 1.00 0.00 0.00 0.00 0.00 0.80 0.80 0.80 0.80 0.80 0.80 0.00 0.00 1.33 1.33 2.00 2.00 1.33 3 1 14 15 3 1 14 15 3 1 1 3 1 2 13 11 13 11 13 11 13 W W H H W W H H W W W W W W O O O O O O O -0.189 0.00 84 A 14.48 10.82 9.36 4.08 4.08 3.98 3.81 3.72 3.68 3.68 3.65 3.47 2.61 2.57 2.48 2.43 2.09 1.99 1.97 1.50 1.41 1.28 1.26 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 D:z2 D:xz D:z2 P:z P:z P:z D:xz P:x P:z P:z D:xy P:x P:z D:x2-y2 D:z2 D:x2-y2 P:x P:x D:x2-y2 P:z P:x P:y P:y -4.351 -4.351 -4.351 -9.877 -9.877 0.098 -4.351 0.098 -9.877 0.098 -4.351 -9.877 -9.877 -4.351 -4.351 -4.351 -9.877 -9.877 -4.351 -9.877 0.098 -9.877 -9.877 0.80 0.80 0.80 1.33 1.33 0.00 0.80 0.00 1.33 0.00 0.80 1.33 1.33 0.80 0.80 0.80 1.33 1.33 0.80 1.33 0.00 1.33 1.33 1 3 2 6 4 2 2 3 7 1 2 10 5 2 3 3 9 5 1 9 2 12 8 W W W O O W W W O W W O O W W W O O W O W O O -0.061 0.00 85 A 12.87 10.63 8.78 4.61 4.49 3.85 3.42 3.19 3.07 3.00 2.96 2.91 2.89 2.43 2.21 1.92 1.89 1.69 1.64 1.56 1.44 1.43 1.33 1.20 1.19 1.11 1 1 1 1 1 1 2 1 3 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 D:xz D:xz D:xz D:z2 D:xy P:x S P:x S P:x D:yz P:x D:z2 D:x2-y2 P:x P:x P:x P:x P:z P:z P:y P:y P:y P:y D:yz P:x -4.351 -4.351 -4.351 -4.351 -4.351 -9.877 -6.205 -9.877 1.582 0.098 -4.351 -9.877 -4.351 -4.351 -9.877 0.098 -9.877 -9.877 0.098 -9.877 -9.877 -9.877 -9.877 -9.877 -4.351 -9.877 0.80 0.80 0.80 0.80 0.80 1.33 2.00 1.33 0.00 0.00 0.80 1.33 0.80 0.80 1.33 0.00 1.33 1.33 0.00 1.33 1.33 1.33 1.33 1.33 0.80 1.33 3 2 1 2 1 4 2 6 2 3 3 5 1 1 10 1 9 7 1 5 13 12 11 8 1 13 W W W W W O W O W W W O W W O W O O W O O O O O W O 0.019 0.00 86 A 9.20 7.64 7.38 7.23 6.41 5.90 5.68 5.19 3.66 3.48 3.34 2.54 2.38 2.36 2.28 2.23 2.09 1.85 1.82 1.71 1.51 1.49 1.44 1.24 1.23 1.17 -1.08 1.03 1 2 2 1 3 3 1 1 1 1 1 1 2 1 1 1 2 2 1 2 1 1 1 1 1 1 2 1 D:xz S S D:x2-y2 S S D:xz D:yz D:xy P:z P:x P:x P:x P:z S S P:z S P:y S D:x2-y2 D:xy D:z2 P:y P:y D:yz P:y P:z -4.351 -6.205 -6.205 -4.351 1.582 1.582 -4.351 -4.351 -4.351 -9.877 -9.877 -9.877 0.098 -9.877 -6.641 -6.641 0.098 2.836 -9.877 2.836 -4.351 -4.351 -4.351 -9.877 -9.877 -4.351 10.312 -9.877 0.80 2.00 2.00 0.80 0.00 0.00 0.80 0.80 0.80 1.33 1.33 1.33 0.00 1.33 1.00 1.00 0.00 0.00 1.33 0.00 0.80 0.80 0.80 1.33 1.33 0.80 0.00 1.33 1 3 1 3 3 1 3 3 1 10 6 7 1 9 14 15 3 14 11 15 1 2 3 13 8 1 8 11 W W W W W W W W W O O O W O H H W H O H W W W O O W O O 0.214 0.00 87 A 20.77 15.71 5.16 5.13 4.34 3.02 3.01 2.92 2.87 2.76 2.49 2.48 2.26 2.22 2.21 2.21 2.19 1.46 1.24 1.14 1.09 1.07 1.03 1 1 1 1 1 1 2 1 1 1 2 1 1 3 1 1 3 1 1 2 1 1 1 D:x2-y2 D:z2 D:xz P:z P:z D:yz P:z D:x2-y2 P:z D:xy P:z P:x P:z S P:x P:z S P:z D:z2 P:x P:x P:z D:xy -4.351 -4.351 -4.351 -9.877 -9.877 -4.351 0.098 -4.351 -9.877 -4.351 0.098 -9.877 -9.877 1.582 -9.877 -9.877 1.582 -9.877 -4.351 0.098 -9.877 -9.877 -4.351 0.80 0.80 0.80 1.33 1.33 0.80 0.00 0.80 1.33 0.80 0.00 1.33 1.33 0.00 1.33 1.33 0.00 1.33 0.80 0.00 1.33 1.33 0.80 3 1 1 9 10 2 3 1 7 3 1 7 8 3 6 6 1 11 3 1 12 12 2 W W W O O W W W O W W O O W O O W O W W O O W 0.404 0.00 88 A 9.69 9.47 6.66 4.28 4.24 4.23 3.57 3.52 3.51 3.45 3.34 3.33 2.95 2.92 2.71 2.65 2.58 2.26 2.12 1.94 1.90 1.90 -1.85 1.82 1.64 -1.61 1.45 1.42 1.33 1.24 1.12 1.05 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 2 2 1 1 1 D:xz D:xy D:z2 D:yz P:x D:z2 P:x P:z D:xz D:xz P:z D:yz P:z P:x P:z D:yz P:z P:x P:y D:x2-y2 P:y D:x2-y2 P:z P:z P:x P:x P:x S S P:x D:xy P:z -4.351 -4.351 -4.351 -4.351 0.098 -4.351 -9.877 0.098 -4.351 -4.351 0.098 -4.351 -9.877 -9.877 -9.877 -4.351 -9.877 -9.877 -9.877 -4.351 -9.877 -4.351 10.312 -9.877 -9.877 10.312 0.098 2.836 2.836 -9.877 -4.351 -9.877 0.80 0.80 0.80 0.80 0.00 0.80 1.33 0.00 0.80 0.80 0.00 0.80 1.33 1.33 1.33 0.80 1.33 1.33 1.33 0.80 1.33 0.80 0.00 1.33 1.33 0.00 0.00 0.00 0.00 1.33 0.80 1.33 3 2 2 3 3 1 9 2 2 1 1 1 12 8 4 2 7 10 12 2 8 1 12 5 5 8 2 14 15 6 1 6 W W W W W W O W W W W W O O O W O O O W O W O O O O W H H O W O 0.494 0.00 89 A 13.43 9.92 8.08 6.60 4.96 4.30 3.77 3.63 3.20 3.06 2.90 2.86 2.84 2.68 2.55 -2.45 2.41 2.35 2.14 1.97 1.89 1.80 -1.60 1.43 -1.30 1.23 1.19 1.14 1.08 1.05 1.03 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 2 1 1 1 2 2 2 1 2 1 1 3 2 D:z2 D:x2-y2 D:xz D:xz P:x D:x2-y2 P:x D:yz P:x D:z2 P:x P:x P:x P:z D:yz P:x D:xz P:x P:z P:z P:x P:z P:x D:x2-y2 P:z P:x P:z D:xy P:z S P:x -4.351 -4.351 -4.351 -4.351 -9.877 -4.351 -9.877 -4.351 -9.877 -4.351 0.098 -9.877 0.098 -9.877 -4.351 10.312 -4.351 -9.877 0.098 -9.877 -9.877 -9.877 10.312 4.572 10.312 -9.877 0.098 -4.351 -9.877 1.582 0.098 0.80 0.80 0.80 0.80 1.33 0.80 1.33 0.80 1.33 0.80 0.00 1.33 0.00 1.33 0.80 0.00 0.80 1.33 0.00 1.33 1.33 1.33 0.00 0.00 0.00 1.33 0.00 0.80 1.33 0.00 0.00 2 2 3 2 8 1 5 1 4 1 3 12 2 12 3 8 1 9 1 7 10 4 12 2 12 6 2 3 6 1 1 W W W W O W O W O W W O W O W O W O W O O O O W O O W W O W W 0.589 0.00 90 A 42.25 13.81 12.46 11.84 8.77 8.30 2.79 2.47 -2.44 -2.28 -1.59 -1.33 1.28 1.08 1.01 2 3 1 1 2 2 2 2 2 2 2 2 1 1 1 S S S S S S S S P:y P:y P:y P:y D:xy P:y D:z2 -6.205 1.582 -6.641 -6.641 2.836 2.836 -6.205 -6.205 0.098 0.098 10.312 10.312 -4.351 -9.877 -4.351 2.00 0.00 1.00 1.00 0.00 0.00 2.00 2.00 0.00 0.00 0.00 0.00 0.80 1.33 0.80 2 2 15 14 15 14 1 3 1 3 12 8 1 12 1 W W H H H H W W W W O O W O W 0.642 0.00 91 A 9.63 9.50 7.21 5.78 5.67 4.97 4.71 4.53 4.36 3.66 3.23 3.17 3.16 2.54 2.30 2.25 2.01 1.91 1.70 1.59 1.56 1.42 -1.33 1.24 1.21 1.20 1.19 1.13 1.10 -1.06 1.05 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 2 1 D:z2 D:x2-y2 D:xy P:y P:y D:z2 D:x2-y2 D:yz D:x2-y2 D:xz D:yz D:xy P:z P:z D:xz P:z P:y P:y P:z P:z P:z P:x P:z P:x S S P:x P:x P:x P:y D:xy -4.351 -4.351 -4.351 -9.877 -9.877 -4.351 -4.351 -4.351 -4.351 -4.351 -4.351 -4.351 0.098 -9.877 -4.351 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 10.312 -9.877 -6.205 -6.641 -9.877 -9.877 0.098 10.312 -4.351 0.80 0.80 0.80 1.33 1.33 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.00 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.00 1.33 2.00 1.00 1.33 1.33 0.00 0.00 0.80 2 3 2 12 8 1 1 3 2 2 2 1 2 4 1 8 5 4 10 5 9 6 8 12 3 14 7 5 2 8 3 W W W O O W W W W W W W W O W O O O O O O O O O W H O O W O W 1.439 0.00 92 A 25.64 20.90 17.74 14.08 12.49 10.34 3.26 -2.36 2.26 -1.76 -1.46 -1.44 1.35 -1.33 -1.04 -1.03 1.01 1 1 2 2 2 2 3 2 3 2 2 2 1 2 2 2 3 S S S S S S S P:z S P:y P:y P:x D:z2 D:yz P:y P:z S -6.641 -6.641 -6.205 -6.205 2.836 2.836 1.582 10.312 1.582 10.312 10.312 10.312 -4.351 4.572 0.098 0.098 42.560 1.00 1.00 2.00 2.00 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 14 15 1 3 14 15 1 13 3 13 11 11 2 1 3 3 14 H H W W H H W O W O O O W W W W H 1.563 0.00 93 A 19.61 18.52 15.02 14.85 14.57 8.30 6.30 5.98 5.30 3.05 -2.73 -2.09 -1.89 -1.84 -1.80 -1.54 -1.50 1.01 1 2 1 2 2 2 2 3 3 3 2 2 2 2 2 2 2 3 S S S S S S S S S S P:z P:z P:x D:xy P:x D:yz P:x S -6.641 -6.205 -6.641 -6.205 -6.205 2.836 2.836 1.582 1.582 1.582 0.098 10.312 10.312 4.572 0.098 4.572 0.098 42.560 1.00 2.00 1.00 2.00 2.00 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 15 3 14 2 1 15 14 3 1 2 3 13 11 3 1 1 2 15 H W H W W H H W W W W O O W W W W H Jun23-2023 10:52:47 Nodes: 1 Procs: 1 Jun23-2023 10:52:47 Nodes: 1 Procs: 1 0 Jun23-2023 10:52:47 Nodes: 1 Procs: 1 Jun23-2023 10:52:48 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun23-2023 10:52:48 Nodes: 1 Procs: 1 Jun23-2023 10:52:49 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun23-2023 10:52:55 Nodes: 1 Procs: 28 *** (NO TITLE) *** 0