NOSYM -2 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Jun24-2023 04:38:08 Hydrogen (TZP) SINGLE POINT DFT M06-L == Not Default == TZP TZP 172.90338 AuxInfo=1/1/N:1;8;5;4;6;9/rA:9nNbHHOOO1HOO1/rB:;;s1;s1s3;s1;s4;s1s2;s1;/rC:1.6516,1.363,2.9983;3.2286,.2416,1.3831;3.9239,2.3905,3.5231;2.0285,2.9118,4.3656;3.7675,1.6394,2.9181;.9223,.1141,4.1052;1.1793,3.3551,4.5547;2.2613,.1243,1.4408;.3078,2.2165,2.1092;/R:/0/N:1,4,5,8,6,9/E:(2,3,4)(5,6)/CRV:5.1,6.1 Restricted Restricted Point Charge Nuclei Frozen Orbital(s) 3 1 1.93000 78.39000 conjugate-gradient 1000 1.0E-08 0.00000 t21.Nb ADF 2019 Jun24-2023 04:38:05 1 1 t21.H ADF 2019 Jun24-2023 04:38:04 1 1 Hydrogen TZP t21.O ADF 2019 Jun24-2023 04:38:06 1 1 Oxygen TZP 16.54 1.95 19.12 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 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 -7.456 -7.383 -6.820 -6.496 -6.310 -6.060 -5.804 -5.693 -5.472 -5.319 -0.428 0.079 0.265 1.228 1.681 1.757 2.021 2.062 3.176 3.832 A A A A A A A A A A A A A A A A A A A A 1 2 3 4 5 6 7 8 9 Nb H H O O O H O O 2.2795 0.2554 0.2509 -0.9451 -0.9663 -1.0777 0.2333 -0.9499 -1.0800 7.9987 0.6162 0.6211 3.8308 3.8315 3.9492 0.6421 3.8366 3.9496 18.1482 0.1284 0.1280 5.0869 5.1080 5.1065 0.1246 5.0868 5.1084 12.5736 0.0000 0.0000 0.0274 0.0268 0.0220 0.0000 0.0265 0.0220 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 Nb H H O O O H O O 2.980405 0.033918 0.022878 -0.810955 -0.824208 -1.302148 0.031721 -0.841460 -1.290152 2.242292 0.381018 0.334453 -0.992344 -1.056350 -1.096515 0.324804 -1.049892 -1.087466 2.123882 0.320994 0.392440 -1.121510 -1.023027 -1.058974 0.412518 -0.982212 -1.064112 -14.81239774 -10.80523182 -27.92886469 33.40930475 16.82816465 -20.15487069 -51.08920894 31.50334324 -32.89277905 -48.33150789 -30.0465 59.2060 -26.6979 -63.2620 -9.3281 -70.1285 -24.338 2.00 24 A 37.32 29.26 16.98 6.08 4.83 2.95 -1.47 2 2 2 1 1 1 5 S S S S S S S -25.716 -25.716 -25.716 -6.607 -6.607 -6.607 -3.937 2.00 2.00 2.00 1.00 1.00 1.00 1.00 5 8 6 4 2 3 1 O O O H H H Nb -23.983 2.00 25 A 43.24 39.53 7.12 6.11 1.10 1.02 2 2 1 1 1 1 S S S S P:x P:x -25.716 -25.716 -6.607 -6.607 11.693 -9.150 2.00 2.00 1.00 1.00 0.00 1.33 8 5 2 4 2 8 O O H H H O -23.824 2.00 26 A 65.36 11.11 9.91 6.55 1.21 1.13 1.05 2 2 1 2 1 1 1 S S S S S S P:y -25.716 -25.716 -6.607 -25.716 -6.607 -6.607 11.693 2.00 2.00 1.00 2.00 1.00 1.00 0.00 6 8 3 5 4 2 3 O O H O H H H -21.901 2.00 27 A 53.46 40.29 2.53 1.58 2 2 2 3 S S D:yz P:x -25.716 -25.716 -2.893 -35.791 2.00 2.00 0.80 2.00 7 9 1 1 O O Nb Nb -21.699 2.00 28 A 52.40 39.35 2.23 2.09 1.50 1.38 2 2 2 2 3 3 S S D:xy D:xz P:y P:z -25.716 -25.716 -2.893 -2.893 -35.791 -35.791 2.00 2.00 0.80 0.80 2.00 2.00 9 7 1 1 1 1 O O Nb Nb Nb Nb -10.995 2.00 29 A 17.75 15.23 13.32 9.84 7.50 5.25 4.94 4.33 2.85 2.58 2.36 1.82 1.71 1.70 1.51 1.36 1.21 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 P:x P:x P:y P:z P:y S S S P:z S S D:xz D:x2-y2 D:yz S D:xy S -9.150 -9.150 -9.150 -9.150 -9.150 -6.607 -6.607 -6.607 -9.150 -25.716 -25.716 -2.893 -2.893 -2.893 -25.716 -2.893 3.434 1.33 1.33 1.33 1.33 1.33 1.00 1.00 1.00 1.33 2.00 2.00 0.80 0.80 0.80 2.00 0.80 0.00 8 5 6 6 5 3 4 2 5 6 8 1 1 1 5 1 4 O O O O O H H H O O O Nb Nb Nb O Nb H -10.075 2.00 30 A 33.56 24.80 7.63 7.21 7.13 4.00 3.41 1.71 1.62 1.37 1.37 1 1 1 1 1 2 2 1 1 2 2 P:x P:x P:y S S S S P:z P:x S S -9.150 -9.150 -9.150 -6.607 -6.607 -25.716 -25.716 -9.150 -9.150 3.434 3.434 1.33 1.33 1.33 1.00 1.00 2.00 2.00 1.33 1.33 0.00 0.00 8 5 5 2 4 5 8 5 6 2 4 O O O H H O O O O H H -9.538 2.00 31 A 23.51 13.94 11.54 8.56 6.76 5.83 4.41 3.51 2.80 2.35 2.23 1.85 1.72 1.33 1.15 1.02 1 1 1 1 1 1 1 2 2 1 1 1 2 5 1 1 P:y P:x P:z S P:x P:y P:z S D:yz P:x S S S S P:y P:z -9.150 -9.150 -9.150 -6.607 -9.150 -9.150 -9.150 -25.716 -2.893 -9.150 -6.607 -6.607 3.434 -3.937 -9.150 -9.150 1.33 1.33 1.33 1.00 1.33 1.33 1.33 2.00 0.80 1.33 1.00 1.00 0.00 1.00 1.33 1.33 6 8 6 3 6 5 8 6 1 5 4 2 3 1 8 5 O O O H O O O O Nb O H H H Nb O O -7.627 2.00 32 A 12.51 11.56 10.22 9.38 9.17 5.66 4.42 3.90 3.73 3.61 3.55 2.93 2.43 2.19 1.85 1.57 1.36 1.33 1.21 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 3 2 1 P:y P:x D:xz P:z P:y P:z P:x P:y P:y P:z D:yz D:x2-y2 P:z P:y P:x P:x D:yz D:xy P:x -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -2.893 -9.150 -9.150 -9.150 -9.150 3.340 -2.893 -9.150 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 1.33 1.33 1.33 0.00 0.80 1.33 9 9 1 5 8 8 5 6 5 6 1 1 9 7 6 8 1 1 7 O O Nb O O O O O O O Nb Nb O O O O Nb Nb O -7.529 2.00 33 A 17.23 11.71 10.82 10.76 8.25 6.18 5.89 4.62 3.91 3.82 2.43 1.98 1.98 1.82 1.42 1.28 1 1 1 2 1 1 2 1 1 1 1 2 1 3 4 1 P:y P:z P:z D:xy P:z P:y D:yz P:z P:x P:x P:x D:xz P:z D:yz P:z P:y -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 3.340 -0.671 -9.150 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 1.33 1.33 1.33 0.80 1.33 0.00 0.00 1.33 7 8 7 1 9 5 1 6 5 6 8 1 5 1 1 6 O O O Nb O O Nb O O O O Nb O Nb Nb O -7.456 2.00 34 A 17.60 14.79 13.52 9.55 6.91 6.88 6.64 4.58 4.16 2.94 2.24 2.14 2.11 1.27 2 1 1 1 1 1 1 1 1 1 2 2 2 1 D:z2 P:x P:x P:x P:z P:y P:z P:y P:z P:y D:yz D:xy D:x2-y2 P:y -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -2.893 -2.893 -9.150 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 0.80 1.33 1 6 7 9 9 8 7 5 5 7 1 1 1 6 Nb O O O O O O O O O Nb Nb Nb O -7.383 2.00 35 A 14.94 14.93 12.91 10.89 9.57 8.30 7.37 5.15 3.05 2.25 2.21 1.35 1.12 1.05 2 1 1 1 1 1 1 2 2 1 1 1 1 4 D:x2-y2 P:x P:z P:z P:y P:x P:y D:z2 D:yz P:z P:y P:y P:z P:x -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -2.893 -9.150 -9.150 -9.150 -9.150 -0.671 0.80 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 1.33 1.33 1.33 0.00 1 7 7 5 9 9 8 1 1 8 5 7 6 1 Nb O O O O O O Nb Nb O O O O Nb -6.820 2.00 36 A 25.64 13.89 11.48 10.88 6.69 4.24 3.77 3.22 3.14 2.93 2.84 1.26 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:y P:y P:z P:y P:x P:z P:x P:z P:z P:y -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 6 9 8 7 9 6 5 6 7 5 8 9 O O O O O O O O O O O O -6.496 2.00 37 A 28.45 18.80 18.78 12.97 6.41 2.93 2.35 1.87 1.66 1 1 1 1 1 2 2 1 1 P:z P:y P:x P:z P:y D:xz D:xy P:y P:z -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -2.893 -9.150 -9.150 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 1.33 8 5 5 5 8 1 1 9 9 O O O O O Nb Nb O O -6.310 2.00 38 A 18.20 17.76 12.66 12.49 8.73 4.86 4.83 3.88 2.43 2.13 2.00 1.41 1.20 1 1 1 1 1 1 1 1 1 1 1 1 2 P:y P:y P:z P:y P:z P:x P:z P:y P:z P:y P:z P:x D:xz -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 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 7 8 5 5 6 9 8 6 7 9 9 7 1 O O O O O O O O O O O O Nb -6.060 2.00 39 A 27.45 15.75 13.53 12.13 6.61 4.37 2.65 2.49 1.94 1.66 1.44 1.43 1.41 1.32 1 1 1 1 1 1 2 2 1 1 1 4 1 1 P:z P:z P:y P:z P:y P:z D:xz D:xy P:x P:x P:x P:y P:z P:y -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -2.893 -9.150 -9.150 -9.150 -0.671 -9.150 -9.150 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 1.33 1.33 0.00 1.33 1.33 9 7 9 8 7 6 1 1 7 8 5 1 5 8 O O O O O O Nb Nb O O O Nb O O -5.804 2.00 40 A 22.29 16.99 15.51 13.45 12.79 5.17 2.97 1.94 1.66 1.31 1.15 1.01 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:z P:z P:z P:y P:y P:x P:x P:y P:z P:z -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 9 6 6 7 9 6 5 7 9 7 8 5 O O O O O O O O O O O O -5.693 2.00 41 A 21.71 20.75 11.65 11.33 7.55 6.32 5.40 5.25 3.96 2.03 1.01 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:x P:y P:z P:z P:y P:x P:y P:z P:z -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 6 6 6 8 5 7 7 7 5 8 9 O O O O O O O O O O O -5.472 2.00 42 A 16.81 16.04 14.62 12.87 11.82 10.74 7.57 5.72 1 1 1 1 1 1 1 1 P:z P:y P:y P:z P:y P:z P:y P:z -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 5 7 8 7 9 8 5 9 O O O O O O O O -5.319 2.00 43 A 42.27 33.47 7.99 7.29 2.58 1.96 1.86 1 1 1 1 1 1 1 P:x P:x P:y P:z P:y P:z P:z -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 1.33 1.33 1.33 1.33 1.33 1.33 1.33 7 9 9 9 8 5 8 O O O O O O O -0.428 0.00 44 A 39.22 32.04 6.56 5.20 2.96 2.84 1.55 1.27 1.12 1.00 2 2 1 1 1 1 1 3 1 2 D:xz D:xy P:z P:y S P:z P:y D:xz P:z S -2.893 -2.893 -9.150 -9.150 -6.607 -9.150 -9.150 3.340 -9.150 3.434 0.80 0.80 1.33 1.33 1.00 1.33 1.33 0.00 1.33 0.00 1 1 9 9 4 8 7 1 7 4 Nb Nb O O H O O Nb O H 0.079 0.00 45 A 47.15 15.67 7.40 6.99 6.02 3.10 2.97 2.57 2.25 2.18 2 2 1 3 1 1 1 1 3 1 D:z2 D:x2-y2 P:z D:z2 P:y P:y P:z P:z D:x2-y2 P:y -2.893 -2.893 -9.150 3.340 -9.150 -9.150 -9.150 -9.150 3.340 -9.150 0.80 0.80 1.33 0.00 1.33 1.33 1.33 1.33 0.00 1.33 1 1 7 1 7 8 5 9 1 9 Nb Nb O Nb O O O O Nb O 0.265 0.00 46 A 62.57 40.49 -3.17 -1.51 -1.06 6 5 2 2 1 S S S S S 1.436 -3.937 3.434 3.434 -6.607 0.00 1.00 0.00 0.00 1.00 1 1 2 3 2 Nb Nb H H H 1.228 0.00 47 A 24.29 12.29 8.85 8.38 7.40 7.14 5.60 5.58 5.24 4.47 2.47 -1.82 1.76 1.55 1.28 2 2 1 2 1 1 3 2 2 1 2 4 3 3 3 D:x2-y2 D:xy P:x D:z2 P:x S D:x2-y2 S D:xz P:x D:yz P:x D:z2 D:yz D:xy -2.893 -2.893 -9.150 -2.893 -9.150 -6.607 3.340 3.434 -2.893 -9.150 -2.893 -0.671 3.340 3.340 3.340 0.80 0.80 1.33 0.80 1.33 1.00 0.00 0.00 0.80 1.33 0.80 0.00 0.00 0.00 0.00 1 1 7 1 9 3 1 3 1 6 1 1 1 1 1 Nb Nb O Nb O H Nb H Nb O Nb Nb Nb Nb Nb 1.681 0.00 48 A 21.18 17.03 9.22 7.95 6.08 5.43 5.11 4.68 3.93 3.51 2.84 2.68 1.96 1.96 1.88 -1.54 1.34 2 2 1 2 2 4 1 1 4 1 1 1 1 2 1 2 2 D:yz D:xy S D:xz S P:z P:z P:y P:y P:z S P:z P:y D:x2-y2 P:z P:z S -2.893 -2.893 -6.607 -2.893 3.434 -0.671 -9.150 -9.150 -0.671 -9.150 -6.607 -9.150 -9.150 -2.893 -9.150 11.126 3.434 0.80 0.80 1.00 0.80 0.00 0.00 1.33 1.33 0.00 1.33 1.00 1.33 1.33 0.80 1.33 0.00 0.00 1 1 4 1 4 1 7 7 1 9 3 6 9 1 8 6 3 Nb Nb H Nb H Nb O O Nb O H O O Nb O O H 1.757 0.00 49 A 31.91 29.59 29.32 25.34 -9.37 -7.78 -3.75 2.72 -2.06 -1.51 1.35 1.31 1.22 1.18 -1.11 1.08 -1.05 2 1 2 1 4 4 4 2 2 2 1 2 1 1 3 1 2 S S S S P:z P:y P:x D:xz P:y P:x P:y D:yz P:y P:x D:x2-y2 P:y P:y 3.434 -6.607 3.434 -6.607 -0.671 -0.671 -0.671 -2.893 11.126 11.126 -9.150 -2.893 -9.150 -9.150 3.340 -9.150 11.126 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.80 0.00 0.00 1.33 0.80 1.33 1.33 0.00 1.33 0.00 4 4 2 2 1 1 1 1 5 5 7 1 5 5 1 9 8 H H H H Nb Nb Nb Nb O O O Nb O O Nb O O 2.021 0.00 50 A 16.77 15.88 12.21 8.84 7.30 6.19 5.32 4.91 -3.68 3.01 2.76 2.70 2.29 1.98 1.93 -1.69 1.65 1.58 1.57 -1.52 1.49 1.37 -1.33 1.33 1.30 1 2 2 2 2 6 2 1 5 1 2 2 4 1 1 3 1 4 2 4 1 1 3 1 2 S D:x2-y2 D:yz D:xz S S D:z2 S S P:y D:xy S P:y P:x P:z S S P:z S P:x P:y P:y D:yz P:z S -6.607 -2.893 -2.893 -2.893 3.434 1.436 -2.893 -6.607 -3.937 -9.150 -2.893 3.434 -0.671 -9.150 -9.150 22.754 -6.607 -0.671 3.434 -0.671 -9.150 -9.150 3.340 -9.150 -25.716 1.00 0.80 0.80 0.80 0.00 0.00 0.80 1.00 1.00 1.33 0.80 0.00 0.00 1.33 1.33 0.00 1.00 0.00 0.00 0.00 1.33 1.33 0.00 1.33 2.00 2 1 1 1 2 1 1 4 1 9 1 4 1 6 9 8 3 1 3 1 6 8 1 5 8 H Nb Nb Nb H Nb Nb H Nb O Nb H Nb O O O H Nb H Nb O O Nb O O 2.062 0.00 51 A 44.45 41.61 15.42 -6.38 4.80 4.09 3.70 -3.47 -2.30 2.19 -2.16 -1.98 -1.87 -1.73 1.58 -1.32 -1.25 1.22 -1.21 1.05 2 1 2 4 6 1 1 5 2 2 4 2 3 2 2 3 2 1 2 1 S S D:yz P:x S P:x P:x S P:x S P:y P:x S P:x D:xz D:x2-y2 P:x S P:x P:y 3.434 -6.607 -2.893 -0.671 1.436 -9.150 -9.150 -3.937 11.126 3.434 -0.671 11.126 22.754 11.126 -2.893 3.340 11.126 -6.607 11.126 -9.150 0.00 1.00 0.80 0.00 0.00 1.33 1.33 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 1.00 0.00 1.33 3 3 1 1 1 9 7 1 7 2 1 9 6 8 1 1 6 4 5 5 H H Nb Nb Nb O O Nb O H Nb O O O Nb Nb O H O O 3.176 0.00 52 A 21.25 17.66 17.33 11.42 10.19 9.19 8.32 -6.79 5.35 4.98 -4.60 -4.34 4.28 -4.16 -4.10 3.87 2.68 -2.47 2.41 2.06 -1.97 1.95 1.66 -1.54 -1.48 1.33 1.25 1.10 1 2 1 2 3 1 2 2 3 6 2 3 2 5 2 2 1 2 2 1 2 2 1 3 2 3 4 3 S S S D:yz D:xy S S P:x D:xz S P:x D:yz D:x2-y2 S P:y S P:x P:z D:z2 P:y P:x D:xy P:x D:x2-y2 P:y S P:x S -6.607 3.434 -6.607 -2.893 3.340 -6.607 3.434 11.126 3.340 1.436 11.126 3.340 -2.893 -3.937 11.126 3.434 -9.150 11.126 -2.893 -9.150 11.126 -2.893 -9.150 3.340 11.126 44.056 -0.671 44.056 1.00 0.00 1.00 0.80 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 1.00 0.00 0.00 1.33 0.00 0.80 1.33 0.00 0.80 1.33 0.00 0.00 0.00 0.00 0.00 2 2 4 1 1 3 3 8 1 1 5 1 1 1 6 4 8 6 1 5 6 1 6 1 5 2 1 4 H H H Nb Nb H H O Nb Nb O Nb Nb Nb O H O O Nb O O Nb O Nb O H Nb H 3.832 0.00 53 A 77.69 27.67 7.82 5.38 -4.50 -3.17 -2.45 -2.26 -2.14 -2.14 -1.97 1.83 -1.60 -1.41 1.41 -1.39 -1.33 -1.12 -1.08 5 6 7 3 3 3 2 1 2 2 3 3 2 2 3 2 2 3 2 S S S D:x2-y2 S S P:y S P:x P:z S D:z2 P:y P:z D:xy P:z P:y S P:y -3.937 1.436 10.233 3.340 22.754 22.754 11.126 -6.607 11.126 11.126 22.754 3.340 11.126 11.126 3.340 11.126 11.126 22.754 11.126 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1 1 1 1 7 9 5 3 6 8 6 1 9 5 1 7 7 8 8 Nb Nb Nb Nb O O O H O O O Nb O O Nb O O O O 4.015 0.00 54 A 38.31 33.77 15.01 6.03 5.97 -5.63 5.49 -3.06 -2.99 2.51 -2.35 -2.11 -1.86 1.74 1.09 1.04 3 3 3 3 2 2 3 1 2 2 2 2 2 6 4 4 D:x2-y2 D:yz D:z2 D:xy D:x2-y2 P:x D:xz S P:y D:z2 P:z P:x P:z S P:z P:x 3.340 3.340 3.340 3.340 -2.893 11.126 3.340 -6.607 11.126 -2.893 11.126 11.126 11.126 1.436 -0.671 -0.671 0.00 0.00 0.00 0.00 0.80 0.00 0.00 1.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 1 1 1 1 1 7 1 3 9 1 9 9 7 1 1 1 Nb Nb Nb Nb Nb O Nb H O Nb O O O Nb Nb Nb 4.246 0.00 55 A 47.30 34.04 12.72 7.13 -5.29 4.95 4.82 -3.66 -3.42 -2.98 -2.68 2.03 -1.98 1.92 1.74 1.12 3 3 3 2 2 3 4 2 2 2 2 2 2 1 2 1 D:z2 D:x2-y2 D:xz D:z2 P:z D:yz P:z P:y P:y P:y P:z D:x2-y2 P:z P:y D:xz P:z 3.340 3.340 3.340 -2.893 11.126 3.340 -0.671 11.126 11.126 11.126 11.126 -2.893 11.126 -9.150 -2.893 -9.150 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 1.33 0.80 1.33 1 1 1 1 7 1 1 7 5 8 5 1 8 5 1 7 Nb Nb Nb Nb O Nb Nb O O O O Nb O O Nb O 4.409 0.00 56 A 32.81 25.80 14.84 9.04 8.58 6.56 6.53 -2.98 -2.59 -2.27 -2.25 2.18 -2.18 -1.88 1.79 -1.46 1.36 1.02 3 3 4 3 3 2 4 2 2 3 3 2 2 2 2 2 1 1 D:z2 D:xz P:z D:yz D:xy D:xz P:y P:x P:z S S D:x2-y2 P:y P:z D:z2 P:y P:z S 3.340 3.340 -0.671 3.340 3.340 -2.893 -0.671 11.126 11.126 22.754 22.754 -2.893 11.126 11.126 -2.893 11.126 -9.150 -6.607 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.80 0.00 1.33 1.00 1 1 1 1 1 1 1 8 9 7 9 1 9 8 1 8 8 4 Nb Nb Nb Nb Nb Nb Nb O O O O Nb O O Nb O O H 4.546 0.00 57 A 26.98 26.40 25.92 -6.14 5.28 5.10 3.98 -3.51 3.38 2.88 -1.95 1.66 1.56 1.48 1.47 1.46 -1.31 1.27 1.26 -1.19 1.03 3 4 4 3 4 2 3 3 3 3 2 2 1 2 2 2 2 1 2 2 1 D:yz P:z P:y S P:x D:xy D:z2 S D:x2-y2 D:xz P:x P:y P:z S D:xz S P:y P:x P:z P:z P:y 3.340 -0.671 -0.671 22.754 -0.671 -2.893 3.340 22.754 3.340 3.340 11.126 11.126 -9.150 -25.716 -2.893 -25.716 11.126 -9.150 11.126 11.126 -9.150 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 1.33 2.00 0.80 2.00 0.00 1.33 0.00 0.00 1.33 1 1 1 9 1 1 1 7 1 1 7 7 5 9 1 7 8 7 7 6 7 Nb Nb Nb O Nb Nb Nb O Nb Nb O O O O Nb O O O O O O 4.740 0.00 58 A 56.02 32.44 13.97 -4.20 -3.42 3.01 -2.02 -1.70 1.55 1.44 1.40 1.36 -1.20 1.05 3 3 3 2 2 1 2 2 1 3 2 1 2 1 D:xy D:xz D:x2-y2 P:x P:y P:x P:x P:z P:y D:z2 S P:y P:y P:z 3.340 3.340 3.340 11.126 11.126 -9.150 11.126 11.126 -9.150 3.340 3.434 -9.150 11.126 -9.150 0.00 0.00 0.00 0.00 0.00 1.33 0.00 0.00 1.33 0.00 0.00 1.33 0.00 1.33 1 1 1 9 6 9 7 6 7 1 4 9 7 9 Nb Nb Nb O O O O O O Nb H O O O Jun24-2023 04:38:04 Nodes: 1 Procs: 1 Jun24-2023 04:38:04 Nodes: 1 Procs: 1 0 Jun24-2023 04:38:04 Nodes: 1 Procs: 1 Jun24-2023 04:38:05 Nodes: 1 Procs: 1 Niobium (TZP, all electron) 0 Jun24-2023 04:38:06 Nodes: 1 Procs: 1 Jun24-2023 04:38:06 Nodes: 1 Procs: 1 Oxygen (TZP) 0 Jun24-2023 04:38:08 Nodes: 1 Procs: 28 *** (NO TITLE) *** -2