NOSYM 1 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Jun23-2023 12:22:06 Hydrogen (TZP) SINGLE POINT DFT Becke88 Perdew86 TZP TZP TZP 279.8364 AuxInfo=1/1/N:3;5;7;4;2;6;1/rA:14nWO1O3OO3O1O3HHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;/rC:-.9553,-.0652,-.6096;-2.5088,-.809,-.4493;-.9363,.7691,1.4049;-.7636,-.0512,-2.493;.6692,1.5665,-.7745;.1784,-1.2474,-.0569;-2.127,1.9172,-.6724;-3.0675,1.7986,-.9232;-1.8002,2.6589,-1.2226;.1214,-.227,-2.8756;.9177,2.1759,-.0499;.7778,2.0773,-1.6025;-.1528,.649,1.9812;-1.2796,1.6778,1.5412;/R:/0/N:4,3,5,7,2,6,1/E:(2,3,4)(5,6)/CRV:2.3,3.3,4.3,5.1,6.1 VWN 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 12:22:04 1 1 Tungsten TZP 4d t21.O ADF 2019 Jun23-2023 12:22:02 1 1 Oxygen TZP 1s t21.H ADF 2019 Jun23-2023 12:22:02 1 1 Hydrogen TZP 12.35 2.36 15.58 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 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 -10.634 -10.437 -9.858 -9.718 -9.594 -9.090 -9.009 -8.858 -8.268 -7.772 -3.500 -3.231 -2.674 -1.324 -0.519 -0.220 0.051 0.604 0.749 1.583 A A A A A A A A A A A A A A A A A A A A 0.00000000008529 0.00004020087476 0.00006502325876 1 2 3 4 5 6 7 8 9 10 11 12 13 14 W O O O O O O H H H H H H H 2.3442 -0.7270 -0.6060 -0.7259 -0.6363 -0.7206 -0.6668 0.4101 0.4142 0.3281 0.4031 0.3950 0.3922 0.3957 2.1540 1.9695 1.8278 1.8771 1.8345 1.9701 1.8426 0.5186 0.5152 0.5761 0.5232 0.5308 0.5349 0.5256 6.1402 4.7206 4.7462 4.8164 4.7711 4.7130 4.7920 0.0713 0.0707 0.0959 0.0737 0.0742 0.0729 0.0787 3.3347 0.0369 0.0321 0.0324 0.0307 0.0374 0.0322 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14.0270 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 W O O O O O O H H H H H H H 2.486693 -0.754217 -0.200151 -0.530997 -0.220861 -0.751074 -0.207507 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-15.559 2.00 18 A 32.98 26.62 12.28 12.01 5.62 2.38 2.21 1.23 1 1 1 1 1 2 2 1 P:x P:y S S P:z S S P:z -9.204 -9.204 -6.626 -6.626 -9.204 2.536 2.536 -9.204 1.33 1.33 1.00 1.00 1.33 0.00 0.00 1.33 3 3 13 14 3 13 14 7 O O H H O H H O -14.998 2.00 19 A 44.56 13.22 8.90 8.52 6.42 4.14 3.59 1.90 1.23 1.06 1.02 1 1 1 1 1 1 1 2 2 1 1 P:z P:x S S P:y S S S S P:z P:x -9.204 -9.204 -6.626 -6.626 -9.204 -6.626 -6.626 2.536 2.536 -9.204 -9.204 1.33 1.33 1.00 1.00 1.33 1.00 1.00 0.00 0.00 1.33 1.33 5 7 11 12 7 9 8 11 12 7 5 O O H H O H H H H O O -14.915 2.00 20 A 30.66 21.00 14.20 8.50 8.01 3.88 3.51 1.67 1.66 1.39 1.15 1 1 1 1 1 1 1 2 2 1 2 P:x P:z P:y S S S S S S P:z S -9.204 -9.204 -9.204 -6.626 -6.626 -6.626 -6.626 2.536 2.536 -9.204 2.536 1.33 1.33 1.33 1.00 1.00 1.00 1.00 0.00 0.00 1.33 0.00 7 5 7 8 9 12 11 9 8 7 12 O O O H H H H H H O H -13.879 2.00 21 A 18.83 17.70 17.08 11.67 9.31 6.96 2.84 1.64 1.49 1.23 1.23 1.17 1 1 1 1 1 1 2 2 1 1 1 1 P:z P:x P:z D:z2 P:y S S S P:x S S S -9.204 -9.204 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1 W O O W W O O W W O H W -3.231 0.00 37 A 47.53 17.96 7.04 6.55 3.87 3.13 2.14 1.74 1.73 1.22 1.16 1.05 1 1 1 1 1 2 1 1 1 1 1 1 D:xz P:z P:z D:xy P:y D:xz D:x2-y2 P:x P:z D:yz S P:z -4.634 -9.204 -9.204 -4.634 -9.204 3.974 -4.634 -9.204 -9.204 -4.634 -6.626 -9.204 0.80 1.33 1.33 0.80 1.33 0.00 0.80 1.33 1.33 0.80 1.00 1.33 1 2 6 1 2 1 1 4 4 1 10 3 W O O W O W W O O W H O -2.674 0.00 38 A 35.63 10.25 9.35 8.18 6.49 4.73 4.02 2.64 2.33 2.12 1.99 1.98 1.79 1.74 1 1 1 1 1 1 1 2 1 1 1 1 1 1 D:x2-y2 P:y D:yz P:x P:y D:xy D:z2 D:x2-y2 P:x P:y D:xz P:x S P:z -4.634 -9.204 -4.634 -9.204 -9.204 -4.634 -4.634 3.974 -9.204 -9.204 -4.634 -9.204 -6.626 -9.204 0.80 1.33 0.80 1.33 1.33 0.80 0.80 0.00 1.33 1.33 0.80 1.33 1.00 1.33 1 2 1 6 6 1 1 1 2 4 1 5 8 2 W O W O O W W W O O W O H O -1.324 0.00 39 A 10.82 8.86 7.81 7.70 6.04 5.56 5.53 5.39 5.18 5.01 4.86 4.48 3.86 3.68 3.65 3.46 2.33 -1.50 1.45 1.25 -1.09 1 2 1 1 1 1 3 1 2 2 1 2 2 2 2 1 2 2 1 1 2 S S S S S S S S S S D:z2 S S S S S S S S P:z S -6.626 -5.837 -6.626 -6.626 -6.626 -6.626 1.300 -6.626 2.536 2.536 -4.634 2.536 2.536 2.536 2.536 -6.626 2.536 24.443 -24.141 -9.204 24.443 1.00 2.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 0.80 0.00 0.00 0.00 0.00 1.00 0.00 0.00 2.00 1.33 0.00 14 1 13 11 9 12 1 10 14 11 1 9 13 12 10 8 8 3 3 4 4 H W H H H H W H H H W H H H H H H O O O O -0.519 0.00 40 A 29.06 8.37 6.54 5.28 5.22 4.97 3.75 3.32 2.88 2.81 2.74 2.58 2.34 2.20 1.91 1.64 1.48 1.30 1.12 -1.12 1.10 1.07 1.02 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 2 2 2 1 1 1 D:z2 S D:x2-y2 S P:z S S P:y S S P:y S P:x S P:z S P:z P:x P:z S S S D:xz -4.634 -6.626 -4.634 -6.626 -9.204 -6.626 2.536 -9.204 -6.626 -6.626 -9.204 2.536 -9.204 2.536 -9.204 -24.141 -9.204 -0.650 -0.650 24.443 -24.141 -24.141 -4.634 0.80 1.00 0.80 1.00 1.33 1.00 0.00 1.33 1.00 1.00 1.33 0.00 1.33 0.00 1.33 2.00 1.33 0.00 0.00 0.00 2.00 2.00 0.80 1 12 1 11 4 9 12 2 14 13 6 9 2 11 6 3 2 1 1 5 5 4 1 W H W H O H H O H H O H O H O O O W W O O O W -0.220 0.00 41 A 14.17 13.88 12.46 10.33 8.24 5.52 4.52 4.09 4.00 3.87 2.90 2.04 -1.87 1.66 1.59 1.52 -1.45 1.36 1.11 -1.09 1.05 1 1 1 1 2 1 2 2 1 1 2 1 2 1 2 1 2 1 1 2 1 D:xy S S S S P:x S P:x S P:x S D:xz S S S S D:xy S P:y S P:x -4.634 -6.626 -6.626 -6.626 2.536 -9.204 2.536 -0.650 -6.626 -9.204 2.536 -4.634 24.443 -6.626 2.536 -24.141 3.974 -24.141 -9.204 24.443 10.872 0.80 1.00 1.00 1.00 0.00 1.33 0.00 0.00 1.00 1.33 0.00 0.80 0.00 1.00 0.00 2.00 0.00 2.00 1.33 0.00 0.00 1 8 9 11 8 2 9 1 12 6 11 1 7 13 13 7 1 5 6 5 8 W H H H H O H W H O H W O H H O W O O O H 0.051 0.00 42 A 24.66 16.13 13.72 12.09 7.59 6.98 5.18 -4.24 4.00 2.40 2.07 -1.57 1.51 1.36 -1.30 1.30 -1.26 1.07 1 2 1 1 2 2 1 2 2 2 1 2 1 1 2 1 2 1 S S S S S S S P:z S S D:z2 S P:z P:x P:z P:x D:xz P:y -6.626 2.536 -6.626 -6.626 2.536 2.536 -6.626 -0.650 2.536 -5.837 -4.634 24.443 -9.204 10.872 9.644 -9.204 3.974 -9.204 1.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 2.00 0.80 0.00 1.33 0.00 0.00 1.33 0.00 1.33 10 10 14 13 14 13 12 1 12 1 1 4 3 10 3 4 1 3 H H H H H H H W H W W O O H O O W O 0.604 0.00 43 A 13.86 10.38 9.89 8.89 8.56 8.15 6.15 5.38 5.10 5.00 2.90 2.69 2.66 2.63 -2.57 2.56 -2.40 -2.33 1.77 1.75 -1.54 1.47 1.43 1.43 -1.25 1.19 1.14 -1.13 3 1 1 2 1 1 2 2 1 1 1 1 1 2 2 2 2 2 1 1 2 1 1 1 2 1 1 2 S S D:z2 S S D:xy S S S S P:z S P:y S P:y S P:y D:z2 D:xz P:z S D:yz P:z P:x S S P:y P:z 1.300 -6.626 -4.634 -5.837 -6.626 -4.634 2.536 2.536 -6.626 -6.626 -9.204 -6.626 -9.204 2.536 -0.650 2.536 9.644 3.974 -4.634 -9.204 24.443 -4.634 -9.204 -9.204 2.536 -24.141 -9.204 9.644 0.00 1.00 0.80 2.00 1.00 0.80 0.00 0.00 1.00 1.00 1.33 1.00 1.33 0.00 0.00 0.00 0.00 0.00 0.80 1.33 0.00 0.80 1.33 1.33 0.00 2.00 1.33 0.00 1 13 1 1 9 1 13 9 8 10 4 12 7 10 1 8 7 1 1 3 6 1 6 6 14 6 6 3 W H W W H W H H H H O H O H W H O W W O O W O O H O O O 0.749 0.00 44 A 16.56 13.96 12.89 12.24 7.23 5.84 5.00 4.67 4.53 4.21 3.72 2.90 2.44 2.44 -2.36 -2.33 2.31 -2.15 -1.61 1.33 1.26 -1.14 -1.12 1 2 3 1 2 1 1 2 1 2 1 1 1 1 2 2 1 2 2 1 1 2 2 D:xy S S S S S S S P:x S D:x2-y2 P:x P:y S P:y D:xy P:x P:x S S D:xz S S -4.634 -5.837 1.300 -6.626 2.536 -6.626 -6.626 2.536 -9.204 2.536 -4.634 -9.204 -9.204 -6.626 9.644 3.974 -9.204 9.644 24.443 -24.141 -4.634 2.536 2.536 0.80 2.00 0.00 1.00 0.00 1.00 1.00 0.00 1.33 0.00 0.80 1.33 1.33 1.00 0.00 0.00 1.33 0.00 0.00 2.00 0.80 0.00 0.00 1 1 1 8 8 12 11 11 2 12 1 6 5 9 5 1 7 7 2 2 1 9 10 W W W H H H H H O H W O O H O W O O O O W H H 1.583 0.00 45 A 38.55 17.59 14.80 -6.70 5.87 4.64 4.08 3.92 -3.37 3.34 3.12 3.09 2.61 2.17 1.86 1.74 1.58 -1.30 1.17 -1.11 1.09 -1.03 1.03 1 1 1 2 1 1 2 1 2 1 2 2 1 1 3 3 1 2 1 2 1 2 1 S S S P:y S S S P:y P:x S S S D:z2 P:x S S P:z P:z P:y P:z P:z D:xz P:x -6.626 -6.626 -6.626 9.644 -6.626 -6.626 -5.837 -9.204 9.644 -6.626 2.536 2.536 -4.634 -9.204 1.300 41.229 -9.204 9.644 10.872 9.644 -9.204 3.974 -9.204 1.00 1.00 1.00 0.00 1.00 1.00 2.00 1.33 0.00 1.00 0.00 0.00 0.80 1.33 0.00 0.00 1.33 0.00 0.00 0.00 1.33 0.00 1.33 14 13 10 3 12 9 1 3 3 11 10 14 1 3 1 14 5 5 14 7 4 1 4 H H H O H H W O O H H H W O W H O O H O O W O 1.750 0.00 46 A 39.02 18.42 11.81 11.36 -6.46 6.20 4.12 -3.69 2.60 2.39 1.92 1.65 -1.63 -1.51 1.34 1.27 -1.26 1.22 1.05 1 1 1 1 2 1 1 2 1 2 1 3 2 2 1 1 2 1 2 S S S S P:z S P:z P:x P:x S D:z2 S P:y S P:x P:y S D:xy S -6.626 -6.626 -6.626 -6.626 9.644 -6.626 -9.204 9.644 -9.204 2.536 -4.634 41.229 9.644 2.536 -9.204 -9.204 2.536 -4.634 2.536 1.00 1.00 1.00 1.00 0.00 1.00 1.33 0.00 1.33 0.00 0.80 0.00 0.00 0.00 1.33 1.33 0.00 0.80 0.00 11 8 9 14 5 12 5 7 7 11 1 11 7 12 2 7 8 1 10 H H H H O H O O O H W H O H O O H W H 1.915 0.00 47 A 26.53 26.24 16.10 15.75 9.51 -4.70 -4.22 -3.58 3.20 3.16 2.78 2.38 2.37 2.18 -2.09 -1.88 -1.58 -1.57 1.33 1.30 -1.23 1.23 1.05 1.01 1 2 1 1 3 2 2 2 1 2 1 1 1 1 2 2 2 2 3 1 2 1 3 1 S S S S S S P:x P:x S D:x2-y2 S P:x S P:x P:x P:z P:z D:z2 S D:x2-y2 S P:x S P:z -6.626 -5.837 -6.626 -6.626 1.300 2.536 9.644 9.644 -6.626 3.974 -6.626 -9.204 -6.626 -9.204 9.644 9.644 9.644 3.974 41.229 -4.634 2.536 -9.204 41.229 -9.204 1.00 2.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 1.33 1.00 1.33 0.00 0.00 0.00 0.00 0.00 0.80 0.00 1.33 0.00 1.33 13 1 8 10 1 13 7 3 14 1 11 3 9 7 4 3 4 1 13 1 8 4 10 3 H W H H W H O O H W H O H O O O O W H W H O H O Jun23-2023 12:22:01 Nodes: 1 Procs: 1 Jun23-2023 12:22:02 Nodes: 1 Procs: 1 0 Jun23-2023 12:22:02 Nodes: 1 Procs: 1 Jun23-2023 12:22:02 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun23-2023 12:22:03 Nodes: 1 Procs: 1 Jun23-2023 12:22:04 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun23-2023 12:22:06 Nodes: 1 Procs: 28 *** (NO TITLE) *** 1