NOSYM -2 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Jun23-2023 18:32:18 Hydrogen (TZP) SINGLE POINT DFT Becke88 Perdew86 TZP 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 VWN 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 Jun23-2023 18:32:16 1 1 Niobium TZP 3d t21.H ADF 2019 Jun23-2023 18:32:15 1 1 Hydrogen TZP t21.O ADF 2019 Jun23-2023 18:32:17 1 1 Oxygen TZP 1s 6.89 2.05 9.42 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 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 -7.430 -7.341 -6.788 -6.461 -6.251 -6.032 -5.758 -5.632 -5.428 -5.265 -0.739 -0.396 -0.214 0.842 0.981 1.250 1.422 1.543 2.548 3.284 A A A A A A A A A A A A A A A A A A A A 0.00000000007685 0.00002616257917 0.00002563484698 1 2 3 4 5 6 7 8 9 Nb H H O O O H O O 1.9073 0.2904 0.2905 -0.9294 -0.9535 -0.9870 0.2830 -0.9153 -0.9859 2.0494 0.5886 0.5879 1.8664 1.8665 1.9416 0.6025 1.8685 1.9420 6.2097 0.1210 0.1215 5.0351 5.0597 5.0237 0.1146 5.0199 5.0224 2.8336 0.0000 0.0000 0.0280 0.0274 0.0217 0.0000 0.0269 0.0216 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 2.918620 0.030796 0.020333 -0.796081 -0.811371 -1.288566 0.030877 -0.830009 -1.274599 2.186931 0.379970 0.328862 -0.976721 -1.040811 -1.084462 0.323287 -1.043038 -1.074018 2.017978 0.314969 0.378095 -1.089512 -0.991152 -1.036578 0.407644 -0.962053 -1.039391 -14.80097711 -10.76287154 -27.89436291 33.36171173 16.73079843 -20.10193925 -50.96399899 31.49184518 -32.52555625 -48.22264362 -30.4054 59.2650 -26.9856 -58.8935 -9.2874 -66.3069 -22.833 2.00 5 A 38.14 27.98 17.91 5.45 4.22 3.00 -1.14 1 1 1 1 1 1 2 S S S S S S S -24.141 -24.141 -24.141 -6.626 -6.626 -6.626 -4.182 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 -22.460 2.00 6 A 43.34 39.57 6.45 5.42 1.51 1.27 1 1 1 1 1 1 S S S S P:x P:x -24.141 -24.141 -6.626 -6.626 -9.204 -9.204 2.00 2.00 1.00 1.00 1.33 1.33 8 5 2 4 8 5 O O H H O O -22.291 2.00 7 A 64.62 12.69 8.43 6.36 1.44 1.08 1.03 1 1 1 1 1 1 1 S S S S P:y P:z S -24.141 -24.141 -6.626 -24.141 -9.204 -9.204 -6.626 2.00 2.00 1.00 2.00 1.33 1.33 1.00 6 8 3 5 6 6 2 O O H O O O H -20.295 2.00 8 A 49.36 43.95 2.78 1.49 1 1 1 1 S S D:yz P:x -24.141 -24.141 -3.169 -34.742 2.00 2.00 0.80 2.00 7 9 1 1 O O Nb Nb -20.088 2.00 9 A 48.24 42.96 2.46 2.30 1.42 1.29 1 1 1 1 1 1 S S D:xy D:xz P:y P:z -24.141 -24.141 -3.169 -3.169 -34.742 -34.742 2.00 2.00 0.80 0.80 2.00 2.00 9 7 1 1 1 1 O O Nb Nb Nb Nb -10.817 2.00 10 A 17.06 15.07 12.58 9.40 7.70 5.10 5.08 4.70 2.96 2.92 2.71 2.17 2.10 2.00 1.68 1.45 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 P:x P:x P:y P:z P:y S S S P:z S S D:yz D:x2-y2 D:xz S D:xy S -9.204 -9.204 -9.204 -9.204 -9.204 -6.626 -6.626 -6.626 -9.204 -24.141 -24.141 -3.169 -3.169 -3.169 -24.141 -3.169 2.536 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 4 3 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 -9.875 2.00 11 A 32.30 24.62 7.54 7.11 6.72 4.58 3.83 1.98 1.71 1.33 1.20 1 1 1 1 1 1 1 1 1 2 2 P:x P:x P:y S S S S P:x P:z S S -9.204 -9.204 -9.204 -6.626 -6.626 -24.141 -24.141 -9.204 -9.204 2.536 2.536 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 6 5 4 2 O O O H H O O O O H H -9.405 2.00 12 A 22.67 13.89 11.13 8.30 7.16 5.62 4.95 3.80 3.40 2.16 1.93 1.71 1.63 1.50 1.38 1.07 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 P:y P:x P:z S P:x P:y P:z S D:yz S S S P:x S P:y P:z -9.204 -9.204 -9.204 -6.626 -9.204 -9.204 -9.204 -24.141 -3.169 -4.182 -6.626 -6.626 -9.204 2.536 -9.204 -9.204 1.33 1.33 1.33 1.00 1.33 1.33 1.33 2.00 0.80 1.00 1.00 1.00 1.33 0.00 1.33 1.33 6 8 6 3 6 5 8 6 1 1 4 2 5 3 8 5 O O O H O O O O Nb Nb H H O H O O -7.560 2.00 13 A 13.16 11.83 8.71 8.46 8.14 7.18 5.52 5.39 4.69 4.34 3.59 2.94 2.65 2.25 2.06 1.15 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 P:y P:z P:z D:xz P:y P:x P:x P:y D:x2-y2 D:yz P:x P:y P:x P:z D:yz S D:x2-y2 -9.204 -9.204 -9.204 -3.169 -9.204 -9.204 -9.204 -9.204 -3.169 -3.169 -9.204 -9.204 -9.204 -9.204 2.764 -24.141 2.764 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 0.80 0.80 1.33 1.33 1.33 1.33 0.00 2.00 0.00 9 5 8 1 8 9 5 5 1 1 6 6 8 6 1 8 1 O O O Nb O O O O Nb Nb O O O O Nb O Nb -7.459 2.00 14 A 18.74 13.30 10.28 9.28 6.52 4.99 4.32 3.90 3.60 3.04 2.91 2.29 1.94 1.62 1.60 1.52 1.49 1.42 1.23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 P:y D:xy P:z P:z P:z P:z D:xz P:x P:x P:y P:y D:yz P:y P:x P:x P:z P:z D:z2 D:x2-y2 -9.204 -3.169 -9.204 -9.204 -9.204 -9.204 -3.169 -9.204 -9.204 -9.204 -9.204 -3.169 -9.204 -9.204 -9.204 -9.204 -0.867 -3.169 -3.169 1.33 0.80 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 0.00 0.80 0.80 7 1 9 8 7 6 1 9 6 5 6 1 8 8 5 5 1 1 1 O Nb O O O O Nb O O O O Nb O O O O Nb Nb Nb -7.430 2.00 15 A 22.56 11.89 11.04 9.00 7.48 7.31 7.01 6.12 5.58 3.25 2.04 1.30 1.17 1 1 1 1 1 1 1 1 1 1 1 1 1 D:z2 P:x P:z P:y P:x P:z P:z P:x P:y P:y D:xy D:yz P:y -3.169 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -3.169 -3.169 -9.204 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 1 6 7 8 7 5 9 9 5 7 1 1 6 Nb O O O O O O O O O Nb Nb O -7.341 2.00 16 A 20.54 15.54 12.50 11.24 8.53 6.93 5.19 3.80 2.97 2.57 1.38 1.35 1.28 1.08 1 1 1 1 1 1 1 1 1 1 1 1 2 1 P:x D:x2-y2 P:z P:x P:y D:yz P:z P:y P:z P:y D:z2 P:x P:x P:x -9.204 -3.169 -9.204 -9.204 -9.204 -3.169 -9.204 -9.204 -9.204 -9.204 -3.169 -9.204 -0.867 -9.204 1.33 0.80 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 0.80 1.33 0.00 1.33 7 1 7 9 9 1 5 8 6 5 1 5 1 6 O Nb O O O Nb O O O O Nb O Nb O -6.788 2.00 17 A 24.49 14.06 11.26 10.13 7.31 4.36 3.74 3.56 3.17 2.46 2.40 1.25 1.20 1.11 1 1 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:z P:x P:x P:z P:z S P:y D:yz -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -24.141 -9.204 -3.169 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 2.00 1.33 0.80 6 9 7 8 9 6 6 5 7 8 5 6 9 1 O O O O O O O O O O O O O Nb -6.461 2.00 18 A 27.09 19.26 18.00 12.94 5.92 3.25 2.49 2.20 1.83 1 1 1 1 1 1 1 1 1 P:z P:x P:y P:z P:y D:xz D:xy P:y P:z -9.204 -9.204 -9.204 -9.204 -9.204 -3.169 -3.169 -9.204 -9.204 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 -6.251 2.00 19 A 19.43 18.87 12.22 11.86 7.15 4.94 3.57 3.23 2.94 2.54 2.09 1.52 1.33 1.17 1 1 1 1 1 1 1 1 1 1 1 1 1 2 P:y P:y P:y P:z P:z P:x P:y P:z P:y P:z P:z D:xz P:x P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -3.169 -9.204 -0.867 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.00 7 8 5 5 6 9 6 8 9 9 7 1 7 1 O O O O O O O O O O O Nb O Nb -6.032 2.00 20 A 24.56 16.80 14.68 13.44 4.82 4.52 2.40 2.29 2.02 2.02 1.98 1.65 1.59 1 1 1 1 1 1 1 1 1 1 1 1 2 P:z P:z P:z P:y P:y P:z D:xy D:xz P:x P:x P:z P:x P:y -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -3.169 -3.169 -9.204 -9.204 -9.204 -9.204 -0.867 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 9 7 8 9 7 6 1 1 7 8 5 5 1 O O O O O O Nb Nb O O O O Nb -5.758 2.00 21 A 21.52 19.43 14.13 13.67 12.88 3.73 2.50 2.14 1.89 1.74 1 1 1 1 1 1 1 1 1 1 P:y P:x P:z P:z P:z P:y P:x P:y P:y P:x -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 9 6 9 7 6 6 7 5 7 9 O O O O O O O O O O -5.632 2.00 22 A 23.81 23.35 10.77 9.37 8.03 4.96 4.80 4.57 4.55 2.24 1 1 1 1 1 1 1 1 1 1 P:z P:y P:y P:x P:z P:y P:z P:x P:y P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 6 6 8 6 5 7 7 7 5 8 O O O O O O O O O O -5.428 2.00 23 A 16.76 15.91 15.04 13.14 11.31 10.90 7.72 5.36 1 1 1 1 1 1 1 1 P:z P:y P:y P:z P:y P:z P:y P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 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 -5.265 2.00 24 A 42.37 33.11 7.87 7.23 2.67 1.97 1.95 1 1 1 1 1 1 1 P:x P:x P:y P:z P:y P:z P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 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 -0.739 0.00 25 A 37.08 30.31 6.73 5.15 4.76 2.94 2.29 1.44 1.36 1.15 1.02 1 1 1 1 1 1 2 1 1 2 1 D:xz D:xy P:z P:y S P:z S P:y S D:xz D:z2 -3.169 -3.169 -9.204 -9.204 -6.626 -9.204 2.536 -9.204 -6.626 2.764 -3.169 0.80 0.80 1.33 1.33 1.00 1.33 0.00 1.33 1.00 0.00 0.80 1 1 9 9 4 8 4 7 2 1 1 Nb Nb O O H O H O H Nb Nb -0.396 0.00 26 A 41.84 38.13 4.01 3.54 1.91 1.81 1.66 1.38 1.35 1.05 3 2 2 1 2 1 1 2 1 1 S S S S S S D:xz S S D:xy 0.753 -4.182 2.536 -6.626 2.536 -6.626 -3.169 2.536 -6.626 -3.169 0.00 1.00 0.00 1.00 0.00 1.00 0.80 0.00 1.00 0.80 1 1 3 3 2 4 1 4 2 1 Nb Nb H H H H Nb H H Nb -0.214 0.00 27 A 45.61 15.67 7.40 7.11 6.14 3.09 3.02 2.73 2.53 2.47 1 1 1 2 1 1 1 1 1 2 D:z2 D:x2-y2 P:z D:z2 P:y P:y P:z P:z P:y D:x2-y2 -3.169 -3.169 -9.204 2.764 -9.204 -9.204 -9.204 -9.204 -9.204 2.764 0.80 0.80 1.33 0.00 1.33 1.33 1.33 1.33 1.33 0.00 1 1 7 1 7 8 5 9 9 1 Nb Nb O Nb O O O O O Nb 0.842 0.00 28 A 19.42 16.84 12.64 9.09 6.98 6.83 5.47 -5.21 5.01 3.24 2.99 2.53 2.31 1.58 1.52 1.36 1.03 1.02 1 1 2 1 1 1 1 2 2 1 1 2 1 2 2 3 2 1 D:x2-y2 S S D:xy P:x D:z2 P:x P:x D:x2-y2 D:xz P:x S D:yz D:z2 D:yz S D:xy S -3.169 -6.626 2.536 -3.169 -9.204 -3.169 -9.204 -0.867 2.764 -3.169 -9.204 -4.182 -3.169 2.764 2.764 0.753 2.764 -24.141 0.80 1.00 0.00 0.80 1.33 0.80 1.33 0.00 0.00 0.80 1.33 1.00 0.80 0.00 0.00 0.00 0.00 2.00 1 3 3 1 7 1 9 1 1 1 6 1 1 1 1 1 1 6 Nb H H Nb O Nb O Nb Nb Nb O Nb Nb Nb Nb Nb Nb O 0.981 0.00 29 A 32.63 29.40 26.28 24.67 -7.38 -7.13 1.76 -1.69 -1.29 -1.22 1.16 1.10 1.06 1 2 2 1 2 2 1 2 2 2 1 1 1 S S S S P:y P:z P:x P:x P:x P:y P:x P:x P:x -6.626 2.536 2.536 -6.626 -0.867 -0.867 -9.204 -0.867 9.644 9.644 10.872 -9.204 10.872 1.00 0.00 0.00 1.00 0.00 0.00 1.33 0.00 0.00 0.00 0.00 1.33 0.00 4 4 2 2 1 1 5 1 5 5 2 8 4 H H H H Nb Nb O Nb O O H O H 1.250 0.00 30 A 17.43 13.68 9.03 8.63 8.36 5.29 4.85 4.83 -4.43 4.16 4.11 3.96 3.85 3.44 2.49 2.42 2.18 1.83 1.48 -1.44 -1.07 1 1 1 1 1 2 2 2 2 1 1 2 3 1 1 2 1 1 1 2 2 D:xy D:yz D:xz S S P:z S S P:x P:y P:z P:y S S P:z S P:x P:z P:z P:x P:z -3.169 -3.169 -3.169 -6.626 -6.626 -0.867 2.536 -4.182 -0.867 -9.204 -9.204 -0.867 0.753 -6.626 -9.204 2.536 -9.204 -9.204 -9.204 9.644 9.644 0.80 0.80 0.80 1.00 1.00 0.00 0.00 1.00 0.00 1.33 1.33 0.00 0.00 1.00 1.33 0.00 1.33 1.33 1.33 0.00 0.00 1 1 1 3 2 1 3 1 1 7 7 1 1 4 6 2 6 9 8 6 6 Nb Nb Nb H H Nb H Nb Nb O O Nb Nb H O H O O O O O 1.422 0.00 31 A 27.15 25.66 21.60 6.19 5.74 5.42 2.82 2.57 2.22 -2.05 -1.65 1.63 1.34 1.34 1.34 -1.24 1.01 2 1 1 1 1 1 3 2 2 2 2 1 1 2 1 2 1 S S D:yz P:x D:x2-y2 P:x S S P:x P:x P:x P:x P:y P:y P:y P:x P:y 2.536 -6.626 -3.169 -9.204 -3.169 -9.204 0.753 -4.182 -0.867 9.644 9.644 -9.204 -9.204 -0.867 -9.204 9.644 -9.204 0.00 1.00 0.80 1.33 0.80 1.33 0.00 1.00 0.00 0.00 0.00 1.33 1.33 0.00 1.33 0.00 1.33 3 3 1 7 1 9 1 1 1 9 7 6 9 1 6 5 5 H H Nb O Nb O Nb Nb Nb O O O O Nb O O O 1.543 0.00 32 A 14.14 12.40 11.94 6.67 6.12 5.74 4.67 4.45 4.27 3.83 3.77 3.65 3.14 2.12 1.78 1.43 1.33 1.15 1.10 -1.09 -1.05 1.05 1 1 1 1 1 3 2 1 1 2 1 2 2 1 1 1 1 1 1 2 2 1 D:x2-y2 S D:xz D:yz S S P:y D:z2 D:xy S P:y P:z S P:z P:z P:y P:y P:z P:x P:z S P:y -3.169 -6.626 -3.169 -3.169 -6.626 0.753 -0.867 -3.169 -3.169 2.536 -9.204 -0.867 2.536 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 9.644 24.443 -9.204 0.80 1.00 0.80 0.80 1.00 0.00 0.00 0.80 0.80 0.00 1.33 0.00 0.00 1.33 1.33 1.33 1.33 1.33 1.33 0.00 0.00 1.33 1 2 1 1 4 1 1 1 1 2 9 1 4 9 6 6 8 5 6 6 8 7 Nb H Nb Nb H Nb Nb Nb Nb H O Nb H O O O O O O O O O 2.548 0.00 33 A 16.94 14.65 14.45 13.61 12.16 7.39 -6.91 5.27 5.24 4.44 -3.71 -3.53 3.06 2.99 2.93 2.71 2.64 -2.28 1.94 1.91 -1.91 -1.76 1.52 -1.42 1.38 1.29 -1.27 1.26 1.06 1 2 1 1 2 1 2 2 1 2 2 2 2 1 1 1 1 2 2 1 2 2 3 2 1 1 2 3 1 D:yz D:xy S S S S P:x D:xz D:x2-y2 S P:x P:y P:x P:y D:z2 P:x D:xy D:yz S P:x P:y P:z S P:x P:z P:y D:x2-y2 S P:x -3.169 2.764 -6.626 -6.626 2.536 -6.626 9.644 2.764 -3.169 2.536 9.644 9.644 -0.867 -9.204 -3.169 -9.204 -3.169 2.764 2.536 -9.204 9.644 9.644 0.753 9.644 -9.204 -9.204 2.764 41.229 -9.204 0.80 0.00 1.00 1.00 0.00 1.00 0.00 0.00 0.80 0.00 0.00 0.00 0.00 1.33 0.80 1.33 0.80 0.00 0.00 1.33 0.00 0.00 0.00 0.00 1.33 1.33 0.00 0.00 1.33 1 1 4 2 2 3 8 1 1 3 5 6 1 5 1 8 1 1 4 6 5 6 1 6 8 6 1 2 9 Nb Nb H H H H O Nb Nb H O O Nb O Nb O Nb Nb H O O O Nb O O O Nb H O 3.284 0.00 34 A 50.30 18.29 17.06 9.40 6.75 -5.48 -3.70 3.60 -3.37 -2.95 2.69 2.68 -2.00 -1.62 -1.57 1.17 2 2 2 2 1 2 1 2 2 2 1 2 2 2 2 1 D:x2-y2 D:yz D:z2 D:xz D:x2-y2 P:x S D:xy P:z P:y D:z2 P:x P:x P:z P:y P:x 2.764 2.764 2.764 2.764 -3.169 9.644 -6.626 2.764 9.644 9.644 -3.169 -0.867 9.644 9.644 9.644 -9.204 0.00 0.00 0.00 0.00 0.80 0.00 1.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.00 1.33 1 1 1 1 1 7 3 1 9 9 1 1 9 7 7 8 Nb Nb Nb Nb Nb O H Nb O O Nb Nb O O O O 3.513 0.00 35 A 53.18 27.81 7.69 7.26 6.78 5.54 -4.58 -4.28 -3.81 -3.39 2.74 -1.94 -1.44 1.40 1.32 1.19 1.14 1.03 2 2 1 2 2 2 2 2 2 2 1 2 2 1 1 1 1 1 D:z2 D:x2-y2 D:z2 D:xz D:yz P:z P:z P:y P:y P:y P:y P:z P:z D:x2-y2 P:z D:xz P:y P:y 2.764 2.764 -3.169 2.764 2.764 -0.867 9.644 9.644 9.644 9.644 -9.204 9.644 9.644 -3.169 -9.204 -3.169 -9.204 10.872 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 0.00 0.80 1.33 0.80 1.33 0.00 1 1 1 1 1 1 7 5 7 8 5 5 8 1 7 1 8 4 Nb Nb Nb Nb Nb Nb O O O O O O O Nb O Nb O H 3.653 0.00 36 A 24.16 17.32 17.01 10.10 9.60 9.59 -4.82 4.82 3.47 3.36 -3.28 2.99 2.75 -2.29 1.83 -1.75 1.54 1.19 -1.13 -1.06 2 2 2 2 3 2 2 2 1 2 2 4 1 2 1 2 1 1 2 2 D:z2 D:yz S P:z S D:xz S D:xy D:xz P:y P:z S P:z P:z D:x2-y2 P:z P:z D:z2 P:x P:x 2.764 2.764 -4.182 -0.867 0.753 2.764 24.443 2.764 -3.169 -0.867 9.644 9.782 -9.204 9.644 -3.169 9.644 -9.204 -3.169 9.644 9.644 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 1.33 0.00 0.80 0.00 1.33 0.80 0.00 0.00 1 1 1 1 1 1 7 1 1 1 8 1 8 5 1 9 5 1 8 5 Nb Nb Nb Nb Nb Nb O Nb Nb Nb O Nb O O Nb O O Nb O O 3.784 0.00 37 A 23.75 17.17 16.17 12.43 -10.31 8.08 6.74 5.21 3.34 2.92 -2.63 2.57 2.48 2.40 2.19 2.04 1.91 1.39 1.17 2 3 2 2 2 2 2 1 4 2 2 1 1 2 2 2 1 1 1 P:z S P:y S S D:xz D:yz D:xz S D:x2-y2 P:y S D:xy P:x P:y P:z D:x2-y2 P:y S -0.867 0.753 -0.867 -4.182 24.443 2.764 2.764 -3.169 9.782 2.764 9.644 -24.141 -3.169 -0.867 9.644 9.644 -3.169 -9.204 -6.626 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 2.00 0.80 0.00 0.00 0.00 0.80 1.33 1.00 1 1 1 1 9 1 1 1 1 1 8 9 1 1 7 7 1 8 2 Nb Nb Nb Nb O Nb Nb Nb Nb Nb O O Nb Nb O O Nb O H 3.918 0.00 38 A 21.63 19.70 16.71 14.61 10.13 5.34 5.25 4.03 2.97 -2.90 -1.87 -1.86 1.81 1.75 1.65 1.60 -1.58 -1.54 1.45 1.35 -1.34 -1.28 -1.25 1.23 1.21 -1.18 -1.09 2 2 3 2 2 4 2 2 1 2 2 2 2 2 1 1 2 2 2 1 1 2 2 1 1 2 2 D:yz S S D:xz P:y S P:z D:z2 D:xy S P:x P:x P:x S P:z P:y P:z P:x D:xy D:yz S P:y P:z S P:x S P:y 2.764 -4.182 0.753 2.764 -0.867 9.782 -0.867 2.764 -3.169 24.443 9.644 9.644 -0.867 2.536 -9.204 -9.204 9.644 9.644 2.764 -3.169 -6.626 9.644 9.644 -24.141 -9.204 24.443 9.644 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 1.33 1.33 0.00 0.00 0.00 0.80 1.00 0.00 0.00 2.00 1.33 0.00 0.00 1 1 1 1 1 1 1 1 1 7 6 7 1 3 7 7 7 8 1 1 3 5 6 7 7 5 9 Nb Nb Nb Nb Nb Nb Nb Nb Nb O O O Nb H O O O O Nb Nb H O O O O O O 4.075 0.00 39 A 56.10 27.36 12.12 -4.04 3.59 -2.83 1.89 1.69 -1.63 1.56 1.52 -1.36 1.33 1.31 2 2 2 2 1 2 1 3 2 1 2 2 1 2 D:xy D:xz D:x2-y2 P:x P:x P:y P:y S P:x P:y D:z2 P:z P:z S 2.764 2.764 2.764 9.644 -9.204 9.644 -9.204 0.753 9.644 -9.204 2.764 9.644 -9.204 2.536 0.00 0.00 0.00 0.00 1.33 0.00 1.33 0.00 0.00 1.33 0.00 0.00 1.33 0.00 1 1 1 9 9 6 9 1 7 7 1 6 9 4 Nb Nb Nb O O O O Nb O O Nb O O H Jun23-2023 18:32:14 Nodes: 1 Procs: 1 Jun23-2023 18:32:15 Nodes: 1 Procs: 1 0 Jun23-2023 18:32:15 Nodes: 1 Procs: 1 Jun23-2023 18:32:16 Nodes: 1 Procs: 1 Niobium (TZP, 3d frozen) 0 Jun23-2023 18:32:16 Nodes: 1 Procs: 1 Jun23-2023 18:32:17 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun23-2023 18:32:18 Nodes: 1 Procs: 28 *** (NO TITLE) *** -2