NOSYM -1 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Jul11-2023 06:57:32 Hydrogen (TZP) SINGLE POINT DFT Becke88 Perdew86 TZP TZP TZP 172.90338 AuxInfo=1/1/N:1;8;5;4;10;9/rA:10nNbHHOOHHOO1O/rB:;;s1;s1s3;;s4;s1s2;s1;s1s6;/rC:1.9298,1.491,3.1194;2.6108,.1685,1.0316;4.3926,1.9225,2.75;1.4441,2.3752,4.8834;3.7895,2.2613,3.4403;.2933,.2696,4.5978;1.1241,3.2904,4.765;2.828,.0806,1.9795;1.0552,2.4667,1.9313;.8143,-.0549,3.8373;/R:/0/N:1,4,5,8,10,9/E:(2,3,4,5)/CRV: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 Jul11-2023 06:57:30 1 1 Niobium TZP 3d t21.H ADF 2019 Jul11-2023 06:57:28 1 1 Hydrogen TZP t21.O ADF 2019 Jul11-2023 06:57:31 1 1 Oxygen TZP 1s 10.37 1.33 12.35 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 -8.508 -8.268 -7.735 -7.590 -7.145 -6.929 -6.865 -6.608 -6.589 -6.423 -2.284 -1.355 -0.594 -0.484 0.269 0.609 0.979 1.104 1.942 2.463 A A A A A A A A A A A A A A A A A A A A 0.00000000007706 0.00002601796917 0.00002928160057 1 2 3 4 5 6 7 8 9 10 Nb H H O O H H O O O 2.2122 0.2797 0.3018 -0.8654 -0.8856 0.3046 0.2784 -0.8582 -0.8792 -0.8883 1.9926 0.6084 0.5890 1.8692 1.8731 0.5858 0.6093 1.8706 1.9599 1.8734 6.1312 0.1119 0.1093 4.9695 4.9838 0.1096 0.1123 4.9611 4.8909 4.9862 2.6640 0.0000 0.0000 0.0267 0.0287 0.0000 0.0000 0.0265 0.0284 0.0286 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 Nb H H O O H H O O O 3.002334 0.068244 0.052776 -0.752775 -0.794969 0.052685 0.065606 -0.751402 -1.148300 -0.794201 2.185222 0.371194 0.361793 -0.904733 -0.958629 0.359717 0.363589 -0.905517 -0.913810 -0.958826 6.622051 0.579446 0.133289 -2.140605 -1.448607 0.686590 0.625127 -1.837769 -2.171007 -2.048515 -9.39287579 -6.15515877 -16.19631367 19.70869533 10.94954883 -16.36339289 -42.78703755 16.55168890 -21.00091741 -27.50123773 -33.9480 59.4707 -33.8538 -55.3797 -2.8207 -66.5314 -23.631 2.00 5 A 40.86 30.41 6.88 6.52 6.37 4.84 -3.63 1.50 1.40 1 1 1 1 1 1 2 1 1 S S S S S S S S S -24.141 -24.141 -24.141 -24.141 -6.626 -6.626 -4.182 -6.626 -6.626 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 8 6 10 7 2 5 1 4 3 O O O O H H Nb H H -23.327 2.00 6 A 35.21 34.24 13.12 4.24 4.24 1.84 1.73 1.28 1 1 1 1 1 1 1 1 S S S S S S S D:xy -24.141 -24.141 -24.141 -6.626 -6.626 -6.626 -24.141 -3.169 2.00 2.00 2.00 1.00 1.00 1.00 2.00 0.80 7 10 8 4 3 2 6 1 O O O H H H O Nb -23.206 2.00 7 A 45.40 26.72 9.74 6.33 3.70 2.18 1.63 1.11 1 1 1 1 1 1 1 1 S S S S S S S P:y -24.141 -24.141 -24.141 -6.626 -6.626 -24.141 -6.626 -9.204 2.00 2.00 2.00 1.00 1.00 2.00 1.00 1.33 6 8 7 5 2 10 3 6 O O O H H O H O -23.096 2.00 8 A 40.91 32.78 6.89 5.12 4.21 3.76 1.15 1 1 1 1 1 1 1 S S S S S S S -24.141 -24.141 -24.141 -6.626 -6.626 -24.141 -6.626 2.00 2.00 2.00 1.00 1.00 2.00 1.00 10 7 6 4 3 8 5 O O O H H O H -21.410 2.00 9 A 91.60 1.99 1.66 1.36 1.18 1 1 1 1 1 S D:yz D:xz P:z D:xy -24.141 -3.169 -3.169 -34.742 -3.169 2.00 0.80 0.80 2.00 0.80 9 1 1 1 1 O Nb Nb Nb Nb -11.277 2.00 10 A 24.60 14.47 13.95 9.42 6.61 5.99 5.06 3.22 2.50 2.41 2.03 1.99 1.61 1.22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:z D:z2 P:x S S S S S P:x D:x2-y2 S P:y -9.204 -9.204 -9.204 -3.169 -9.204 -6.626 -6.626 -6.626 -24.141 -24.141 -9.204 -3.169 -24.141 -9.204 1.33 1.33 1.33 0.80 1.33 1.00 1.00 1.00 2.00 2.00 1.33 0.80 2.00 1.33 6 8 10 1 10 5 4 2 10 6 6 1 8 10 O O O Nb O H H H O O O Nb O O -11.184 2.00 11 A 36.54 8.79 8.50 7.73 6.89 4.94 3.55 2.97 2.68 2.67 1.66 1.61 1.52 1.33 1.28 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 P:z P:x P:y S D:xy P:z S D:xz P:z S P:y S S S P:y -9.204 -9.204 -9.204 -6.626 -3.169 -9.204 -6.626 -3.169 -9.204 -24.141 -9.204 2.536 -24.141 -6.626 -9.204 1.33 1.33 1.33 1.00 0.80 1.33 1.00 0.80 1.33 2.00 1.33 0.00 2.00 1.00 1.33 8 7 6 2 1 7 3 1 10 8 7 2 7 5 8 O O O H Nb O H Nb O O O H O H O -10.941 2.00 12 A 17.32 16.46 11.18 7.50 6.59 5.74 5.56 4.12 4.00 2.44 1.62 1.59 1.43 1.40 1.39 1.37 1.35 1.35 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 P:x P:y P:z P:z P:x S P:z P:x S S D:xy S S S S S P:y D:yz -9.204 -9.204 -9.204 -9.204 -9.204 -6.626 -9.204 -9.204 -6.626 -24.141 -3.169 -24.141 -6.626 2.536 -4.182 2.536 -9.204 -3.169 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.00 2.00 0.80 2.00 1.00 0.00 1.00 0.00 1.33 0.80 7 6 7 8 6 3 10 10 5 7 1 6 4 3 1 5 7 1 O O O O O H O O H O Nb O H H Nb H O Nb -10.371 2.00 13 A 17.07 14.53 10.88 9.20 7.37 6.31 5.49 4.28 2.61 1.99 1.90 1.85 1.40 1.38 1.35 1.28 1.16 1.14 1.13 1.02 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 P:z P:x P:x P:z P:y S P:z S S S D:x2-y2 S S D:z2 S D:yz D:xy S P:x S D:xz -9.204 -9.204 -9.204 -9.204 -9.204 -6.626 -9.204 -6.626 -24.141 -24.141 -3.169 -6.626 -6.626 -3.169 -24.141 -3.169 -3.169 2.536 -9.204 -24.141 -3.169 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.00 2.00 2.00 0.80 1.00 1.00 0.80 2.00 0.80 0.80 0.00 1.33 2.00 0.80 10 10 7 7 6 4 8 3 10 7 1 5 2 1 6 1 1 4 9 8 1 O O O O O H O H O O Nb H H Nb O Nb Nb H O O Nb -8.682 2.00 14 A 18.13 13.44 11.45 11.42 9.34 6.84 6.01 4.87 2.76 2.15 1.82 1.40 1.19 1.10 1.08 1.02 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 P:z D:yz P:z P:y P:x P:y P:x D:xz D:yz P:x P:y D:xz S S P:z S -9.204 -3.169 -9.204 -9.204 -9.204 -9.204 -9.204 -3.169 2.764 -9.204 -9.204 2.764 -24.141 -24.141 -9.204 -24.141 1.33 0.80 1.33 1.33 1.33 1.33 1.33 0.80 0.00 1.33 1.33 0.00 2.00 2.00 1.33 2.00 6 1 9 8 8 9 9 1 1 10 7 1 9 8 10 6 O Nb O O O O O Nb Nb O O Nb O O O O -8.508 2.00 15 A 23.11 13.26 9.42 7.27 6.38 5.60 5.53 4.34 3.61 3.38 2.34 1.94 1.91 1.32 1.30 1.27 1.03 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 P:y P:x P:z P:x D:x2-y2 D:xz P:x D:xy P:y D:z2 P:y P:x D:xy P:y P:z P:z D:yz -9.204 -9.204 -9.204 -9.204 -3.169 -3.169 -9.204 -3.169 -9.204 -3.169 -9.204 -9.204 2.764 -9.204 -9.204 -9.204 -3.169 1.33 1.33 1.33 1.33 0.80 0.80 1.33 0.80 1.33 0.80 1.33 1.33 0.00 1.33 1.33 1.33 0.80 10 7 7 8 1 1 6 1 7 1 9 9 1 6 6 9 1 O O O O Nb Nb O Nb O Nb O O Nb O O O Nb -8.268 2.00 16 A 18.98 17.62 15.69 12.40 6.74 6.35 5.63 4.53 4.23 1 1 1 1 1 1 1 1 1 P:x P:y P:y D:x2-y2 P:y P:z D:xz P:x D:yz -9.204 -9.204 -9.204 -3.169 -9.204 -9.204 -3.169 -9.204 -3.169 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 0.80 9 7 9 1 10 10 1 10 1 O O O Nb O O Nb O Nb -7.735 2.00 17 A 21.51 18.37 15.88 9.24 8.15 3.18 2.87 2.80 2.64 2.54 1.48 1.13 1.11 1.06 1 1 1 1 1 1 1 1 1 1 1 1 4 1 P:y P:z P:z P:x P:y P:y P:x D:xy P:y P:x P:x P:x S S -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -3.169 -9.204 -9.204 -9.204 -9.204 9.782 -24.141 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 0.00 2.00 8 9 6 9 9 7 7 1 10 10 6 8 1 9 O O O O O O O Nb O O O O Nb O -7.590 2.00 18 A 35.60 16.40 14.10 8.23 4.41 3.65 3.43 2.42 2.12 1.83 1 1 1 1 1 1 1 1 1 1 P:z P:y P:x D:z2 P:y D:xy P:y P:z P:z P:x -9.204 -9.204 -9.204 -3.169 -9.204 -3.169 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 0.80 1.33 0.80 1.33 1.33 1.33 1.33 9 9 9 1 6 1 8 8 6 6 O O O Nb O Nb O O O O -7.145 2.00 19 A 22.18 18.28 15.95 12.97 6.17 5.79 2.89 2.47 1.98 1.55 1.06 1 1 1 1 1 1 1 1 1 1 2 P:y P:x P:y P:x P:x P:y P:x P:z P:y P:z P:x -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -0.867 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.00 10 8 9 6 7 8 9 7 7 8 1 O O O O O O O O O O Nb -6.929 2.00 20 A 44.11 24.69 14.74 4.40 1.98 1.89 1 1 1 1 1 1 P:z P:y P:x P:x P:y P:y -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 6 8 8 6 10 9 O O O O O O -6.865 2.00 21 A 27.55 20.08 12.99 7.16 6.42 6.30 4.54 1.62 1.34 1.26 1.16 1.04 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:x P:x P:x P:z P:y D:xz D:x2-y2 P:x D:xy D:z2 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -3.169 -3.169 -9.204 -3.169 -3.169 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 0.80 0.80 7 8 6 7 10 9 8 1 1 9 1 1 O O O O O O O Nb Nb O Nb Nb -6.608 2.00 22 A 28.46 21.96 21.03 8.83 4.44 3.40 1.94 1.61 1 1 1 1 1 1 1 1 P:x P:y P:z P:x P:x P:y P:x 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 10 7 10 8 9 8 6 9 O O O O O O O O -6.589 2.00 23 A 26.21 24.56 10.79 8.17 7.21 3.93 3.79 3.77 3.64 2.00 1.86 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:z P:x P:y P:y P:y P:z P:y 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 6 10 7 7 7 6 8 10 9 10 6 O O O O O O O O O O O -6.423 2.00 24 A 25.53 21.49 10.26 9.49 7.61 6.45 5.38 3.72 2.91 1.66 1.61 1.57 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:x P:x P:y P:y P:x P:z P:z P:y P:y P:z -9.204 -9.204 -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 1.33 1.33 7 9 10 6 9 8 8 10 7 10 6 9 O O O O O O O O O O O O -2.284 0.00 25 A 28.99 26.17 10.75 5.24 5.19 4.55 2.75 2.28 2.07 2.00 1.48 1.46 1.36 1 1 1 1 1 1 1 1 2 2 1 1 1 D:x2-y2 D:xz D:yz P:x P:x D:xy P:y D:z2 D:x2-y2 D:xz S P:y S -3.169 -3.169 -3.169 -9.204 -9.204 -3.169 -9.204 -3.169 2.764 2.764 -6.626 -9.204 -6.626 0.80 0.80 0.80 1.33 1.33 0.80 1.33 0.80 0.00 0.00 1.00 1.33 1.00 1 1 1 6 8 1 8 1 1 1 4 6 3 Nb Nb Nb O O Nb O Nb Nb Nb H O H -1.355 0.00 26 A 44.27 15.02 10.31 6.70 5.32 3.81 2.97 1.87 1.82 1.71 1.16 1.11 1 1 1 1 2 1 1 1 2 1 1 1 D:z2 D:xy P:z P:y D:z2 S S P:x D:xy D:xz P:x D:x2-y2 -3.169 -3.169 -9.204 -9.204 2.764 -6.626 -6.626 -9.204 2.764 -3.169 -9.204 -3.169 0.80 0.80 1.33 1.33 0.00 1.00 1.00 1.33 0.00 0.80 1.33 0.80 1 1 9 9 1 2 5 9 1 1 6 1 Nb Nb O O Nb H H O Nb Nb O Nb -0.594 0.00 27 A 44.23 37.42 2.73 2.61 2.41 2.18 1.91 1.31 1.31 2 3 1 1 1 1 2 2 2 S S S S S D:x2-y2 S S S -4.182 0.753 -6.626 -6.626 -6.626 -3.169 2.536 2.536 2.536 1.00 0.00 1.00 1.00 1.00 0.80 0.00 0.00 0.00 1 1 2 3 5 1 3 2 5 Nb Nb H H H Nb H H H -0.484 0.00 28 A 28.54 14.24 11.49 10.28 5.46 4.03 3.85 3.47 2.27 1.85 1.61 1.42 1.40 1.40 1.37 1.24 1.17 -1.11 1.02 1 1 1 1 1 1 1 2 1 3 2 2 2 2 1 1 1 2 1 D:x2-y2 D:xz D:yz P:x P:y P:y P:x D:x2-y2 S S S S D:yz D:xz P:y P:x D:z2 P:x D:xy -3.169 -3.169 -3.169 -9.204 -9.204 -9.204 -9.204 2.764 -6.626 0.753 2.536 -4.182 2.764 2.764 -9.204 -9.204 -3.169 9.644 -3.169 0.80 0.80 0.80 1.33 1.33 1.33 1.33 0.00 1.00 0.00 0.00 1.00 0.00 0.00 1.33 1.33 0.80 0.00 0.80 1 1 1 9 9 7 10 1 4 1 4 1 1 1 10 7 1 9 1 Nb Nb Nb O O O O Nb H Nb H Nb Nb Nb O O Nb O Nb 0.269 0.00 29 A 28.41 11.68 7.59 5.65 5.57 5.39 3.75 3.63 3.47 3.18 3.05 2.98 2.98 2.36 1.88 1.38 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 D:xy D:xz D:z2 D:yz P:z P:z P:y P:y P:y P:z P:x P:x P:x P:z D:x2-y2 S -3.169 -3.169 -3.169 -3.169 -0.867 -9.204 -9.204 -9.204 -0.867 -9.204 -9.204 -9.204 -0.867 -9.204 -3.169 -6.626 0.80 0.80 0.80 0.80 0.00 1.33 1.33 1.33 0.00 1.33 1.33 1.33 0.00 1.33 0.80 1.00 1 1 1 1 1 9 9 10 1 7 7 9 1 10 1 3 Nb Nb Nb Nb Nb O O O Nb O O O Nb O Nb H 0.609 0.00 30 A 17.03 16.37 14.26 13.80 13.64 13.11 13.07 12.94 -9.55 -9.03 1.53 -1.43 1.27 -1.08 1 2 2 1 1 2 2 1 2 2 1 2 1 2 S S S S S S S S P:x P:z P:z P:z D:z2 P:x -6.626 2.536 2.536 -6.626 -6.626 2.536 2.536 -6.626 -0.867 -0.867 -9.204 9.644 -3.169 9.644 1.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 1.33 0.00 0.80 0.00 2 2 4 4 5 5 3 3 1 1 8 8 1 7 H H H H H H H H Nb Nb O O Nb O 0.979 0.00 31 A 19.89 14.92 9.57 5.61 5.60 5.34 5.17 4.22 4.06 2.74 2.61 2.59 -2.25 1.82 1.75 1.53 1.49 1.48 1.47 1.11 1.09 1 1 2 1 1 1 1 2 1 2 1 1 2 2 2 1 1 2 1 2 1 D:yz S S D:xz S S D:xy S P:z S D:z2 P:y D:yz P:z P:y P:x D:x2-y2 S S P:x P:y -3.169 -6.626 2.536 -3.169 -6.626 -6.626 -3.169 2.536 -9.204 2.536 -3.169 -9.204 2.764 -0.867 -0.867 -9.204 -3.169 2.536 -6.626 -0.867 10.872 0.80 1.00 0.00 0.80 1.00 1.00 0.80 0.00 1.33 0.00 0.80 1.33 0.00 0.00 0.00 1.33 0.80 0.00 1.00 0.00 0.00 1 5 5 1 2 4 1 4 6 2 1 8 1 1 1 8 1 3 3 1 5 Nb H H Nb H H Nb H O H Nb O Nb Nb Nb O Nb H H Nb H 1.104 0.00 32 A 21.35 14.95 13.33 13.13 10.19 9.77 9.51 8.19 -4.81 -3.05 1.52 1.46 -1.28 -1.27 1.21 1.17 -1.16 1.16 1 2 1 1 2 2 1 2 2 2 1 1 2 2 1 1 2 1 S S S S S S S S P:y P:x P:y D:yz D:z2 S P:x P:z P:x D:z2 -6.626 2.536 -6.626 -6.626 2.536 2.536 -6.626 2.536 -0.867 -0.867 -9.204 -3.169 2.764 24.443 -9.204 10.872 9.644 -3.169 1.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 1.33 0.80 0.00 0.00 1.33 0.00 0.00 0.80 3 3 4 2 2 4 5 5 1 1 6 1 1 7 10 2 10 1 H H H H H H H H Nb Nb O Nb Nb O O H O Nb 1.942 0.00 33 A 23.62 22.05 9.51 8.25 7.61 6.99 5.61 5.61 4.45 -4.02 3.83 -3.80 -3.58 3.38 3.10 -2.45 -2.25 -2.02 -1.67 1.54 1.51 1.40 1.33 1.25 -1.12 1.09 1.04 1.02 1.02 -1.00 1 1 2 1 2 1 2 1 1 2 1 2 2 1 2 2 2 2 2 1 1 2 1 1 2 1 3 3 1 2 S S S D:yz S D:xy S D:xz P:x P:z D:z2 P:x D:xy P:z D:xz P:y D:yz D:x2-y2 S P:y P:y P:z P:x S D:z2 P:z S S P:z P:x -6.626 -6.626 2.536 -3.169 2.536 -3.169 -4.182 -3.169 -9.204 9.644 -3.169 9.644 2.764 -9.204 2.764 9.644 2.764 2.764 24.443 -9.204 -9.204 -0.867 -9.204 -6.626 2.764 -9.204 41.229 41.229 -9.204 9.644 1.00 1.00 0.00 0.80 0.00 0.80 1.00 0.80 1.33 0.00 0.80 0.00 0.00 1.33 0.00 0.00 0.00 0.00 0.00 1.33 1.33 0.00 1.33 1.00 0.00 1.33 0.00 0.00 1.33 0.00 4 3 4 1 3 1 1 1 7 10 1 7 1 10 1 6 1 1 9 8 6 1 10 5 1 8 4 3 6 10 H H H Nb H Nb Nb Nb O O Nb O Nb O Nb O Nb Nb O O O Nb O H Nb O H H O O 2.463 0.00 34 A 40.52 26.06 23.68 -10.14 -6.02 5.99 5.36 3.70 -2.87 2.79 -2.65 2.46 -2.42 -2.38 2.17 -1.92 1.60 1.55 1.33 1.28 -1.06 3 1 1 2 2 1 1 1 2 1 2 1 2 2 1 4 3 1 1 3 2 S S S S D:yz D:yz S P:z S D:xy P:z S S D:xz P:y S S P:z P:y S P:y 0.753 -6.626 -6.626 -4.182 2.764 -3.169 -6.626 -9.204 2.536 -3.169 9.644 -6.626 2.536 2.764 -9.204 9.782 41.229 -9.204 -9.204 41.229 9.644 0.00 1.00 1.00 1.00 0.00 0.80 1.00 1.33 0.00 0.80 0.00 1.00 0.00 0.00 1.33 0.00 0.00 1.33 1.33 0.00 0.00 1 2 5 1 1 1 4 8 4 1 8 3 3 1 6 1 2 6 10 5 6 Nb H H Nb Nb Nb H O H Nb O H H Nb O Nb H O O H O Jul11-2023 06:57:28 Nodes: 1 Procs: 1 Jul11-2023 06:57:28 Nodes: 1 Procs: 1 0 Jul11-2023 06:57:29 Nodes: 1 Procs: 1 Jul11-2023 06:57:30 Nodes: 1 Procs: 1 Niobium (TZP, 3d frozen) 0 Jul11-2023 06:57:31 Nodes: 1 Procs: 1 Jul11-2023 06:57:31 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jul11-2023 06:57:32 Nodes: 1 Procs: 24 *** (NO TITLE) *** -1