NOSYM -1 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Jul07-2023 14:46:15 Hydrogen (TZP) SINGLE POINT DFT M06-L == Not Default == 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 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 Jul07-2023 14:46:12 1 1 t21.H ADF 2019 Jul07-2023 14:46:11 1 1 Hydrogen TZP t21.O ADF 2019 Jul07-2023 14:46:14 1 1 Oxygen TZP 17.97 1.84 20.43 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 -8.563 -8.351 -7.786 -7.631 -7.195 -6.979 -6.921 -6.672 -6.642 -6.479 -1.990 -1.051 -0.223 0.043 0.654 1.314 1.475 1.823 2.551 2.840 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 10 Nb H H O O H H O O O 2.5964 0.2358 0.2566 -0.8982 -0.9118 0.2608 0.2330 -0.8938 -0.9638 -0.9151 7.9469 0.6414 0.6239 3.8363 3.8400 0.6201 0.6439 3.8379 3.9667 3.8406 18.0478 0.1227 0.1195 5.0357 5.0437 0.1192 0.1231 5.0299 4.9682 5.0464 12.4089 0.0000 0.0000 0.0262 0.0282 0.0000 0.0000 0.0260 0.0289 0.0281 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 3.066007 0.069011 0.055251 -0.769952 -0.806346 0.055278 0.066204 -0.768461 -1.161577 -0.805415 2.241925 0.368422 0.362347 -0.916085 -0.966729 0.360752 0.360264 -0.916841 -0.926663 -0.967393 6.660102 0.566934 0.124931 -2.142369 -1.446835 0.693495 0.613855 -1.830243 -2.174104 -2.065764 -9.38556240 -6.16924869 -16.19133748 19.70552766 11.05370212 -16.39767596 -42.55275492 16.46094488 -21.33183406 -27.51464700 -33.7078 60.0747 -34.1296 -60.2631 -2.8537 -70.8796 -25.135 2.00 24 A 40.90 29.87 7.00 6.94 6.54 5.21 -3.91 1.48 1.41 1.09 2 2 1 2 2 1 5 1 1 1 S S S S S S S S S P:z -25.716 -25.716 -6.607 -25.716 -25.716 -6.607 -3.937 -6.607 -6.607 11.693 2.00 2.00 1.00 2.00 2.00 1.00 1.00 1.00 1.00 0.00 8 6 2 10 7 5 1 4 3 2 O O H O O H Nb H H H -24.868 2.00 25 A 35.68 33.77 11.87 5.05 4.88 2.34 1.85 1.03 2 2 2 1 1 2 1 2 S S S S S S S D:xy -25.716 -25.716 -25.716 -6.607 -6.607 -25.716 -6.607 -2.893 2.00 2.00 2.00 1.00 1.00 2.00 1.00 0.80 7 10 8 3 4 6 2 1 O O O H H O H Nb -24.723 2.00 26 A 42.88 26.26 10.34 6.70 4.12 3.95 1.95 -1.05 1.02 2 2 2 1 1 2 1 4 1 S S S S S S S P:z P:y -25.716 -25.716 -25.716 -6.607 -6.607 -25.716 -6.607 -0.671 11.693 2.00 2.00 2.00 1.00 1.00 2.00 1.00 0.00 0.00 6 8 7 5 2 10 3 1 5 O O O H H O H Nb H -24.636 2.00 27 A 39.01 31.13 8.74 5.58 4.84 4.56 1.67 -1.25 2 2 2 1 2 1 1 4 S S S S S S S P:y -25.716 -25.716 -25.716 -6.607 -25.716 -6.607 -6.607 -0.671 2.00 2.00 2.00 1.00 2.00 1.00 1.00 0.00 10 7 6 4 8 3 5 1 O O O H O H H Nb -23.039 2.00 28 A 91.96 1.78 1.52 1.49 1.10 1.01 2 2 2 3 2 3 S D:yz D:xz P:z D:xy P:y -25.716 -2.893 -2.893 -35.791 -2.893 -35.791 2.00 0.80 0.80 2.00 0.80 2.00 9 1 1 1 1 1 O Nb Nb Nb Nb Nb -11.450 2.00 29 A 25.30 15.27 14.20 8.13 6.79 6.11 4.96 3.23 2.20 2.19 2.15 1.75 1.43 1.25 1.01 1 1 1 2 1 1 1 1 1 2 2 2 2 1 2 P:y P:z P:z D:z2 P:x S S S P:x S S D:x2-y2 S P:y S -9.150 -9.150 -9.150 -2.893 -9.150 -6.607 -6.607 -6.607 -9.150 -25.716 -25.716 -2.893 -25.716 -9.150 3.434 1.33 1.33 1.33 0.80 1.33 1.00 1.00 1.00 1.33 2.00 2.00 0.80 2.00 1.33 0.00 6 8 10 1 10 5 4 2 6 10 6 1 8 10 5 O O O Nb O H H H O O O Nb O O H -11.352 2.00 30 A 35.55 10.26 7.99 7.50 6.04 5.82 3.86 3.32 2.65 2.32 1.80 1.58 1.49 1.33 1.18 1 1 1 1 2 1 1 1 2 2 1 2 2 1 1 P:z P:x P:y S D:xy P:z S P:z D:xz S P:y S S S P:y -9.150 -9.150 -9.150 -6.607 -2.893 -9.150 -6.607 -9.150 -2.893 -25.716 -9.150 3.434 -25.716 -6.607 -9.150 1.33 1.33 1.33 1.00 0.80 1.33 1.00 1.33 0.80 2.00 1.33 0.00 2.00 1.00 1.33 8 7 6 2 1 7 3 10 1 8 7 2 7 5 8 O O O H Nb O H O Nb O O H O H O -11.090 2.00 31 A 17.19 16.72 11.31 9.55 6.42 5.64 5.19 4.01 3.83 2.17 1.54 1.53 1.48 1.38 1.37 1.28 1.17 1.13 1 1 1 1 1 1 1 1 1 2 2 2 2 1 1 1 2 2 P:y P:x P:z P:z P:x S P:z S P:x S S S S P:y S S D:yz D:xy -9.150 -9.150 -9.150 -9.150 -9.150 -6.607 -9.150 -6.607 -9.150 -25.716 3.434 3.434 -25.716 -9.150 -6.607 -6.607 -2.893 -2.893 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.00 1.33 2.00 0.00 0.00 2.00 1.33 1.00 1.00 0.80 0.80 6 7 7 8 6 3 10 5 10 7 3 5 6 7 4 2 1 1 O O O O O H O H O O H H O O H H Nb Nb -10.572 2.00 32 A 17.85 14.57 10.59 9.05 8.19 6.46 5.64 4.20 2.40 2.00 1.73 1.53 1.42 1.27 1.26 1.21 1.01 1.01 1 1 1 1 1 1 1 1 2 1 2 2 1 2 2 2 2 2 P:z P:x P:x P:z P:y S P:z S S S S D:x2-y2 S S S D:z2 D:xy D:yz -9.150 -9.150 -9.150 -9.150 -9.150 -6.607 -9.150 -6.607 -25.716 -6.607 -25.716 -2.893 -6.607 3.434 -25.716 -2.893 -2.893 -2.893 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.00 2.00 1.00 2.00 0.80 1.00 0.00 2.00 0.80 0.80 0.80 10 10 7 7 6 4 8 3 10 5 7 1 2 4 6 1 1 1 O O O O O H O H O H O Nb H H O Nb Nb Nb -8.780 2.00 33 A 16.84 13.57 12.99 11.02 8.31 8.18 7.39 5.34 2.60 2.05 1.54 1.42 1.18 1.15 1 1 2 1 1 1 1 2 3 1 1 3 2 1 P:z P:z D:yz P:y P:y P:x P:x D:xz D:yz P:x P:y D:xz S P:z -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -2.893 3.340 -9.150 -9.150 3.340 -25.716 -9.150 1.33 1.33 0.80 1.33 1.33 1.33 1.33 0.80 0.00 1.33 1.33 0.00 2.00 1.33 6 9 1 8 9 8 9 1 1 10 7 1 9 10 O O Nb O O O O Nb Nb O O Nb O O -8.563 2.00 34 A 23.72 12.96 9.59 8.32 5.52 4.90 4.67 4.41 3.59 3.38 2.65 2.51 1.89 1.88 1.44 1.37 1.30 1 1 1 1 2 1 2 2 1 2 1 1 3 1 1 1 2 P:y P:x P:z P:x D:x2-y2 P:x D:xy D:xz P:y D:z2 P:z P:y D:xy P:x P:z P:y D:yz -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -2.893 -2.893 -9.150 -2.893 -9.150 -9.150 3.340 -9.150 -9.150 -9.150 -2.893 1.33 1.33 1.33 1.33 0.80 1.33 0.80 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 6 1 1 7 1 6 9 1 9 9 6 1 O O O O Nb O Nb Nb O Nb O O Nb O O O Nb -8.351 2.00 35 A 20.09 17.90 15.62 12.02 6.61 5.93 5.32 5.02 3.97 1 1 1 2 1 1 2 1 2 P:x P:y P:y D:x2-y2 P:y P:z D:xz P:x D:yz -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -2.893 -9.150 -2.893 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 -7.786 2.00 36 A 22.83 18.02 17.01 7.89 6.77 3.79 3.66 3.40 2.47 2.39 1.90 1.16 1 1 1 1 1 1 1 1 1 2 1 1 P:y P:z P:z P:x P:y P:y P:x P:y P:x D:xy P:x P:x -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 8 9 6 9 9 10 7 7 10 1 6 8 O O O O O O O O O Nb O O -7.631 2.00 37 A 35.56 18.10 14.60 7.93 4.03 3.38 3.34 2.07 1.91 1.54 1 1 1 2 1 2 1 1 1 1 P:z P:y P:x D:z2 P:y D:xy P:y P:z P:x P:z -9.150 -9.150 -9.150 -2.893 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 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 -7.195 2.00 38 A 23.53 16.19 16.17 11.76 6.94 6.36 3.47 2.92 2.10 1.32 1.21 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:x P:x P:x P:y P:x P:z 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 10 9 8 6 7 8 9 7 7 8 10 O O O O O O O O O O O -6.979 2.00 39 A 45.39 24.41 15.78 4.87 1.34 1.29 1 1 1 1 1 1 P:z P:y P:x P:x P:y P:y -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 1.33 1.33 1.33 1.33 1.33 1.33 6 8 8 6 10 9 O O O O O O -6.921 2.00 40 A 26.81 21.11 12.86 6.91 6.88 6.30 4.44 1.59 1.46 1.30 1.14 1.07 1 1 1 1 1 1 1 2 1 2 1 2 P:z P:x P:x P:x P:x P:z P:y D:xz P:y D:x2-y2 P:x D:xy -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -2.893 -9.150 -2.893 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 0.80 7 8 6 7 10 9 8 1 7 1 9 1 O O O O O O O Nb O Nb O Nb -6.672 2.00 41 A 30.07 22.22 19.30 9.18 4.99 3.82 2.08 1.30 1.03 1 1 1 1 1 1 1 1 1 P:x P:z P:y P:x P:x P:y P:x P:z P:x -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 10 10 7 8 9 8 6 9 7 O O O O O O O O O -6.642 2.00 42 A 23.72 21.79 12.27 12.21 7.14 5.31 3.97 3.47 2.61 2.30 1.39 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:y P:z P:x P:y P:z P:y P:x P:y 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 10 7 7 7 9 10 6 10 8 6 O O O O O O O O O O O -6.479 2.00 43 A 22.97 19.52 13.93 8.44 8.24 6.51 6.00 3.48 2.41 2.26 1.78 1.52 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:x P:y P:x P:x P:y P:y P:z P:y P:z 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 -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 1.33 7 9 6 8 10 8 9 10 10 6 9 7 6 O O O O O O O O O O O O O -1.990 0.00 44 A 29.76 26.99 11.03 4.89 4.87 4.64 2.52 2.17 2.06 1.94 1.32 1.30 1.21 2 2 2 1 1 2 1 2 3 3 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 P:y S S -2.893 -2.893 -2.893 -9.150 -9.150 -2.893 -9.150 -2.893 3.340 3.340 -9.150 -6.607 -6.607 0.80 0.80 0.80 1.33 1.33 0.80 1.33 0.80 0.00 0.00 1.33 1.00 1.00 1 1 1 6 8 1 8 1 1 1 6 4 3 Nb Nb Nb O O Nb O Nb Nb Nb O H H -1.051 0.00 45 A 45.28 15.15 10.04 6.56 5.76 3.33 2.62 1.94 1.82 1.68 1.20 1.08 2 2 1 1 3 1 1 3 1 2 2 1 D:z2 D:xy P:z P:y D:z2 S S D:xy P:x D:xz D:x2-y2 P:x -2.893 -2.893 -9.150 -9.150 3.340 -6.607 -6.607 3.340 -9.150 -2.893 -2.893 -9.150 0.80 0.80 1.33 1.33 0.00 1.00 1.00 0.00 1.33 0.80 0.80 1.33 1 1 9 9 1 2 5 1 9 1 1 6 Nb Nb O O Nb H H Nb O Nb Nb O -0.223 0.00 46 A 31.28 14.83 11.30 10.33 5.60 4.34 4.12 3.81 1.74 1.49 1.27 1.26 1.19 1.19 -1.18 1.13 2 2 2 1 1 1 1 3 3 3 2 1 1 1 2 2 D:x2-y2 D:xz D:yz P:x P:y P:y P:x D:x2-y2 D:xz D:yz D:z2 P:x S P:y P:x D:xy -2.893 -2.893 -2.893 -9.150 -9.150 -9.150 -9.150 3.340 3.340 3.340 -2.893 -9.150 -6.607 -9.150 11.126 -2.893 0.80 0.80 0.80 1.33 1.33 1.33 1.33 0.00 0.00 0.00 0.80 1.33 1.00 1.33 0.00 0.80 1 1 1 9 9 7 10 1 1 1 1 7 3 10 9 1 Nb Nb Nb O O O O Nb Nb Nb Nb O H O O Nb 0.043 0.00 47 A 62.75 45.13 -3.51 -3.49 -1.58 -1.51 -1.12 -1.00 6 5 2 2 2 2 1 1 S S S S S S S S 1.436 -3.937 3.434 3.434 3.434 3.434 -6.607 -6.607 0.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 1 1 3 4 2 5 3 4 Nb Nb H H H H H H 0.654 0.00 48 A 31.58 10.89 8.62 5.55 4.64 4.57 3.84 3.79 3.38 3.05 2.89 2.79 2.48 2.27 2.07 1.01 2 2 2 1 2 4 1 1 1 1 1 4 4 1 2 1 D:xy D:xz D:z2 P:z D:yz P:z P:y P:y P:x P:x P:z P:y P:x P:z D:x2-y2 S -2.893 -2.893 -2.893 -9.150 -2.893 -0.671 -9.150 -9.150 -9.150 -9.150 -9.150 -0.671 -0.671 -9.150 -2.893 -6.607 0.80 0.80 0.80 1.33 0.80 0.00 1.33 1.33 1.33 1.33 1.33 0.00 0.00 1.33 0.80 1.00 1 1 1 9 1 1 9 10 7 9 7 1 1 10 1 3 Nb Nb Nb O Nb Nb O O O O O Nb Nb O Nb H 1.314 0.00 49 A 21.83 19.47 16.54 16.38 15.23 -14.65 14.46 -14.34 13.41 12.58 -2.69 1.49 1.42 -1.32 -1.07 -1.04 2 1 2 2 2 4 1 4 1 1 2 2 1 2 2 4 S S S S S P:z S P:x S S P:z D:z2 P:z P:x P:x P:y 3.434 -6.607 3.434 3.434 3.434 -0.671 -6.607 -0.671 -6.607 -6.607 11.126 -2.893 -9.150 11.126 11.126 -0.671 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 0.80 1.33 0.00 0.00 0.00 2 2 4 5 3 1 5 1 4 3 8 1 8 7 10 1 H H H H H Nb H Nb H H O Nb O O O Nb 1.475 0.00 50 A 28.98 8.72 8.50 6.76 6.40 4.97 3.79 3.42 3.21 2.22 1.85 1.81 1.74 1.67 1.59 1.45 1.27 1.24 1.14 1.13 1.09 -1.05 1.05 -1.04 2 2 1 2 2 1 2 1 1 2 1 1 2 4 2 1 1 4 2 4 1 3 1 3 D:yz D:xz S S D:xy P:z D:z2 S P:y S P:x S S P:z D:x2-y2 S P:z D:yz S P:y P:y S P:x D:yz -2.893 -2.893 -6.607 3.434 -2.893 -9.150 -2.893 -6.607 -9.150 3.434 -9.150 -6.607 3.434 -0.671 -2.893 -6.607 -9.150 24.704 3.434 -0.671 -9.150 22.754 -9.150 3.340 0.80 0.80 1.00 0.00 0.80 1.33 0.80 1.00 1.33 0.00 1.33 1.00 0.00 0.00 0.80 1.00 1.33 0.00 0.00 0.00 1.33 0.00 1.33 0.00 1 1 5 5 1 6 1 2 8 2 8 3 3 1 1 4 9 1 4 1 9 6 9 1 Nb Nb H H Nb O Nb H O H O H H Nb Nb H O Nb H Nb O O O Nb 1.823 0.00 51 A 21.83 17.54 16.98 14.62 13.45 12.41 10.25 -10.15 9.24 -6.06 -1.89 -1.82 1.49 -1.42 1.08 -1.04 -1.02 1 2 1 2 1 2 1 4 2 4 2 2 1 2 1 3 3 S S S S S S S P:y S P:x P:y P:x P:y P:x P:x S D:z2 -6.607 3.434 -6.607 3.434 -6.607 3.434 -6.607 -0.671 3.434 -0.671 11.126 11.126 -9.150 11.126 -9.150 22.754 3.340 1.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 1.33 0.00 0.00 3 3 4 4 5 5 2 1 2 1 6 10 6 7 10 7 1 H H H H H H H Nb H Nb O O O O O O Nb 2.551 0.00 52 A 23.73 23.25 14.92 13.54 5.88 5.82 5.78 5.54 -5.51 -5.09 4.69 -4.39 -3.97 3.84 -3.78 3.43 3.42 -3.06 2.97 2.59 -2.31 2.19 -1.86 1.82 1.60 1.54 1.28 1.13 -1.06 -1.06 -1.06 1 1 2 2 1 2 2 1 3 3 2 2 2 1 2 2 2 3 2 1 3 3 2 1 5 1 1 1 2 6 3 S S S S S D:xy D:yz S D:yz D:xy D:xz P:x P:z P:x P:y S S D:x2-y2 D:z2 P:z D:z2 D:xz P:z P:y S P:z P:y P:x P:x S S -6.607 -6.607 3.434 3.434 -6.607 -2.893 -2.893 -6.607 3.340 3.340 -2.893 11.126 11.126 -9.150 11.126 3.434 3.434 3.340 -2.893 -9.150 3.340 3.340 11.126 -9.150 -3.937 -9.150 -9.150 -9.150 11.126 1.436 22.754 1.00 1.00 0.00 0.00 1.00 0.80 0.80 1.00 0.00 0.00 0.80 0.00 0.00 1.33 0.00 0.00 0.00 0.00 0.80 1.33 0.00 0.00 0.00 1.33 1.00 1.33 1.33 1.33 0.00 0.00 0.00 3 4 4 3 5 1 1 2 1 1 1 7 10 7 6 5 2 1 1 10 1 1 8 6 1 8 8 10 10 1 9 H H H H H Nb Nb H Nb Nb Nb O O O O H H Nb Nb O Nb Nb O O Nb O O O O Nb O 2.840 0.00 53 A 50.96 -34.16 28.87 25.92 13.03 7.57 6.32 5.86 -5.70 -2.94 -2.65 2.37 2.13 -1.95 1.44 -1.30 1.29 -1.15 -1.13 1.12 6 5 1 1 1 1 2 2 3 3 7 1 2 2 3 3 1 3 3 3 S S S S S S S S D:yz D:xz S P:z D:yz P:z S S P:y S S S 1.436 -3.937 -6.607 -6.607 -6.607 -6.607 3.434 3.434 3.340 3.340 10.233 -9.150 -2.893 11.126 44.056 22.754 -9.150 22.754 22.754 44.056 0.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 1.33 0.80 0.00 0.00 0.00 1.33 0.00 0.00 0.00 1 1 2 5 4 3 2 5 1 1 1 8 1 8 2 10 6 8 6 5 Nb Nb H H H H H H Nb Nb Nb O Nb O H O O O O H Jul07-2023 14:46:11 Nodes: 1 Procs: 1 Jul07-2023 14:46:11 Nodes: 1 Procs: 1 0 Jul07-2023 14:46:11 Nodes: 1 Procs: 1 Jul07-2023 14:46:12 Nodes: 1 Procs: 1 Niobium (TZP, all electron) 0 Jul07-2023 14:46:13 Nodes: 1 Procs: 1 Jul07-2023 14:46:14 Nodes: 1 Procs: 1 Oxygen (TZP) 0 Jul07-2023 14:46:15 Nodes: 1 Procs: 28 *** (NO TITLE) *** -1