NOSYM 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Jun24-2023 04:38:31 Hydrogen (TZP) SINGLE POINT DFT M06-L == Not Default == TZP TZP 172.90338 AuxInfo=1/1/N:1;8;5;9;10;11/rA:11nNbHHHOHHOOOO/rB:;;;s1s3;;;s1s2;s1s4;s1s6;s1s7;/rC:2.1671,1.4112,3.1279;1.6531,.4489,.8826;4.4331,2.2696,3.9902;1.0332,3.1756,1.4723;4.0662,1.6355,3.3398;1.0108,-.0854,4.9375;.5866,3.2446,3.775;1.7665,.0546,1.7716;1.8848,2.82,1.791;1.8757,.0662,4.5091;.8377,2.4057,4.2109;/R:/0/N:1,5,8,9,10,11/E:(2,3,4,5,6) 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 04:38:28 1 1 t21.H ADF 2019 Jun24-2023 04:38:27 1 1 Hydrogen TZP t21.O ADF 2019 Jun24-2023 04:38:30 1 1 Oxygen TZP 21.63 2.32 24.72 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 -9.587 -9.440 -9.065 -8.795 -8.540 -7.995 -7.920 -7.736 -7.599 -7.399 -2.760 -2.419 -1.761 -1.054 -0.230 0.682 1.069 1.349 1.418 2.720 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 11 Nb H H H O H H O O O O 2.7232 0.2782 0.2647 0.2526 -0.8028 0.2637 0.2747 -0.8272 -0.8067 -0.7901 -0.8303 7.9648 0.6104 0.6249 0.6341 3.8407 0.6264 0.6130 3.8486 3.8329 3.8353 3.8475 17.9818 0.1115 0.1103 0.1133 4.9362 0.1100 0.1123 4.9486 4.9486 4.9302 4.9513 12.3302 0.0000 0.0000 0.0000 0.0260 0.0000 0.0000 0.0300 0.0252 0.0246 0.0315 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 Nb H H H O H H O O O O 3.137179 0.096325 0.127418 0.117060 -0.734611 0.115651 0.084427 -0.743401 -0.732821 -0.726306 -0.740920 2.048305 0.423290 0.451479 0.475794 -0.783383 0.467647 0.383280 -0.833912 -0.915403 -0.855837 -0.861260 2.480129 0.433123 0.399883 0.395343 -0.851639 0.438467 0.425308 -0.937511 -0.919082 -0.899026 -0.964996 -1.83202283 3.76138479 -0.86677616 4.27266008 -5.32638313 6.61580753 -1.69143649 9.56717547 11.03301477 -4.24079234 -37.7745 59.8504 -34.9606 -57.0372 -0.8381 -70.7600 -26.296 2.00 24 A 65.78 10.43 5.92 5.71 4.39 -4.19 3.65 1.17 2 1 2 2 2 5 2 1 S S S S S S S S -25.716 -6.607 -25.716 -25.716 -25.716 -3.937 -25.716 -6.607 2.00 1.00 2.00 2.00 2.00 1.00 2.00 1.00 7 3 8 11 9 1 10 2 O H O O O Nb O H -26.067 2.00 25 A 34.70 30.18 13.93 5.07 4.32 3.25 2.68 1.78 2 2 2 1 1 2 2 1 S S S S S S S S -25.716 -25.716 -25.716 -6.607 -6.607 -25.716 -25.716 -6.607 2.00 2.00 2.00 1.00 1.00 2.00 2.00 1.00 9 10 7 4 5 11 8 3 O O O H H O O H -25.860 2.00 26 A 64.78 9.23 6.79 5.33 3.95 3.35 2.17 1.33 2 1 2 2 2 2 2 1 S S S S S S D:yz P:z -25.716 -6.607 -25.716 -25.716 -25.716 -25.716 -2.893 11.693 2.00 1.00 2.00 2.00 2.00 2.00 0.80 0.00 8 2 10 11 7 9 1 2 O H O O O O Nb H -25.599 2.00 27 A 62.24 10.71 9.88 9.32 1.62 -1.21 1.21 1.19 2 2 1 2 1 4 1 1 S S S S S P:y P:y S -25.716 -25.716 -6.607 -25.716 -6.607 -0.671 11.693 -6.607 2.00 2.00 1.00 2.00 1.00 0.00 0.00 1.00 11 8 6 10 2 1 6 5 O O H O H Nb H H -25.553 2.00 28 A 41.56 34.57 7.56 6.84 6.09 -2.01 1.24 -1.14 2 2 2 1 1 4 3 4 S S S S S P:z P:z P:y -25.716 -25.716 -25.716 -6.607 -6.607 -0.671 -35.791 -0.671 2.00 2.00 2.00 1.00 1.00 0.00 2.00 0.00 9 10 11 4 5 1 1 1 O O O H H Nb Nb Nb -13.058 2.00 29 A 13.01 11.46 7.84 6.74 6.45 6.28 6.24 5.42 5.41 4.69 4.28 4.02 2.95 2.85 2.61 1.31 1.22 1.11 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 3 2 2 P:x P:x P:z D:x2-y2 P:y D:yz P:z S S P:x P:z P:y P:y S P:y D:yz D:z2 S -9.150 -9.150 -9.150 -2.893 -9.150 -2.893 -9.150 -6.607 -6.607 -9.150 -9.150 -9.150 -9.150 -6.607 -9.150 3.340 -2.893 3.434 1.33 1.33 1.33 0.80 1.33 0.80 1.33 1.00 1.00 1.33 1.33 1.33 1.33 1.00 1.33 0.00 0.80 0.00 10 9 10 1 9 1 9 4 5 7 7 7 11 3 10 1 1 4 O O O Nb O Nb O H H O O O O H O Nb Nb H -12.724 2.00 30 A 18.36 17.03 14.20 9.48 4.68 3.69 3.09 3.02 3.00 2.77 2.67 2.54 1.88 1.81 1.46 1.32 1.24 1.14 1.10 1 1 1 1 1 2 1 1 2 2 1 2 1 1 1 1 1 1 1 P:z P:y P:x S P:x D:yz P:z P:y S D:x2-y2 P:x S S P:z P:z P:y P:y S S -9.150 -9.150 -9.150 -6.607 -9.150 -2.893 -9.150 -9.150 -25.716 -2.893 -9.150 3.434 -6.607 -9.150 -9.150 -9.150 -9.150 -6.607 -6.607 1.33 1.33 1.33 1.00 1.33 0.80 1.33 1.33 2.00 0.80 1.33 0.00 1.00 1.33 1.33 1.33 1.33 1.00 1.00 7 7 7 3 9 1 8 9 7 1 10 3 4 10 9 11 10 2 5 O O O H O Nb O O O Nb O H H O O O O H H -12.199 2.00 31 A 54.57 11.36 4.12 3.27 2.92 2.88 2.84 2.05 1.96 1.66 1.31 1.22 1.12 1.05 1 1 2 1 1 2 1 2 2 1 2 1 1 1 P:z S S P:z P:y S P:x D:x2-y2 D:z2 P:x D:yz P:x P:y P:z -9.150 -6.607 -25.716 -9.150 -9.150 3.434 -9.150 -2.893 -2.893 -9.150 -2.893 -9.150 -9.150 -9.150 1.33 1.00 2.00 1.33 1.33 0.00 1.33 0.80 0.80 1.33 0.80 1.33 1.33 1.33 8 2 8 10 8 2 10 1 1 7 1 8 7 7 O H O O O H O Nb Nb O Nb O O O -12.031 2.00 32 A 36.61 10.02 8.76 7.94 4.87 4.49 3.57 3.31 3.04 2.17 2.12 1.63 1.48 1.34 1.25 1 1 1 1 1 2 2 1 1 2 1 2 1 1 2 P:y S P:x P:x P:z D:xz S P:z P:x S S D:z2 P:y P:y S -9.150 -6.607 -9.150 -9.150 -9.150 -2.893 -25.716 -9.150 -9.150 3.434 -6.607 -2.893 -9.150 -9.150 -25.716 1.33 1.00 1.33 1.33 1.33 0.80 2.00 1.33 1.33 0.00 1.00 0.80 1.33 1.33 2.00 11 6 9 11 11 1 11 8 10 6 4 1 9 7 9 O H O O O Nb O O O H H Nb O O O -11.597 2.00 33 A 23.45 18.08 8.66 6.11 5.65 4.98 4.51 3.72 2.70 2.67 2.39 2.20 1.84 1.50 1.35 1.31 1.29 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 2 2 P:x P:x P:y S P:z P:z S P:y P:y S S S P:x S P:z S D:xy -9.150 -9.150 -9.150 -6.607 -9.150 -9.150 -6.607 -9.150 -9.150 -25.716 -25.716 -6.607 -9.150 3.434 -9.150 3.434 -2.893 1.33 1.33 1.33 1.00 1.33 1.33 1.00 1.33 1.33 2.00 2.00 1.00 1.33 0.00 1.33 0.00 0.80 10 9 11 5 10 9 4 10 9 10 9 6 11 5 8 4 1 O O O H O O H O O O O H O H O H Nb -9.587 2.00 34 A 27.21 14.35 9.37 8.74 7.81 6.51 3.83 3.63 3.05 2.67 2.54 2.04 1.27 1 2 1 1 1 1 2 1 2 1 1 1 1 P:x D:xy P:x P:y P:z P:x D:xz P:z D:x2-y2 P:z P:y P:y P:z -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 1.33 0.80 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 1.33 1.33 1.33 7 1 8 7 11 11 1 9 1 7 8 10 8 O Nb O O O O Nb O Nb O O O O -9.440 2.00 35 A 25.78 11.81 9.38 8.51 7.58 6.79 4.93 4.07 3.59 3.33 3.22 2.10 1.69 1.32 1 1 1 1 2 1 2 1 2 1 2 1 1 1 P:y P:z P:y P:z D:xz P:y D:z2 P:x D:yz P:x D:xy P:z P:x P:x -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -2.893 -9.150 -2.893 -9.150 -2.893 -9.150 -9.150 -9.150 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 0.80 1.33 0.80 1.33 1.33 1.33 8 10 9 7 1 7 1 10 1 11 1 8 7 8 O O O O Nb O Nb O Nb O Nb O O O -9.065 2.00 36 A 18.37 18.23 10.18 9.38 9.03 6.76 6.27 3.15 3.06 2.95 1.77 1.41 1.01 1 1 1 1 1 1 2 1 2 1 2 1 2 P:z P:z P:z P:y P:x P:y D:z2 P:x D:xy P:x D:xz P:y D:yz -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -2.893 -9.150 -2.893 -9.150 -2.893 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 0.80 1.33 0.80 9 7 11 8 7 11 1 8 1 9 1 10 1 O O O O O O Nb O Nb O Nb O Nb -8.795 2.00 37 A 16.53 14.47 12.20 9.00 7.00 6.04 5.69 5.23 3.99 3.34 2.12 2.01 1.63 1.39 1.02 1.00 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 3 P:y P:y P:x P:x P:x P:z P:y P:x D:yz P:y P:x D:z2 P:z D:xz P:z D:yz -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -2.893 -9.150 -2.893 -9.150 3.340 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 0.80 1.33 0.00 7 9 11 7 9 11 10 10 1 8 8 1 8 1 7 1 O O O O O O O O Nb O O Nb O Nb O Nb -8.540 2.00 38 A 17.03 11.77 11.65 8.96 8.94 8.50 6.26 5.75 5.12 4.59 1.65 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:z P:z P:x P:y P:z P:y P:y P:z P:x -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 8 9 11 10 10 10 7 7 9 9 11 O O O O O O O O O O O -7.995 2.00 39 A 41.17 22.55 7.03 6.72 6.61 3.10 2.20 1.69 1 1 1 1 1 1 2 1 P:y P:x P:z P:x P:y P:y D:z2 P:z -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 10 8 10 7 8 11 1 7 O O O O O O Nb O -7.920 2.00 40 A 18.35 16.64 16.30 15.88 10.91 6.00 2.92 2.90 2.79 1.10 1 1 1 1 1 1 1 2 1 4 P:x P:z P:x P:z P:y P:y P:y D:x2-y2 P:y P:z -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -0.671 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.00 11 11 8 9 9 11 7 1 10 1 O O O O O O O Nb O Nb -7.736 2.00 41 A 29.35 18.47 15.29 10.44 5.80 5.33 3.66 3.65 2.45 1 1 1 1 1 1 1 1 1 P:z P:z P:y P:x P:y P:x P:y P:x P:z -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 7 7 10 9 8 8 9 9 O O O O O O O O O -7.599 2.00 42 A 24.74 21.28 15.00 7.58 7.50 4.10 3.65 3.40 2.22 1.69 1.63 1.43 1 1 1 1 1 1 1 1 1 1 2 1 P:z P:x P:y P:x P:y P:z P:x P:z P:y P:z D:x2-y2 P:y -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 11 8 10 9 9 10 7 9 7 8 1 11 O O O O O O O O O O Nb O -7.399 2.00 43 A 32.03 22.94 15.06 10.85 6.29 6.20 1.86 1 1 1 1 1 1 1 P:x P:z P:y P:y P:y P:x 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 11 9 9 8 11 8 10 O O O O O O O -2.760 0.00 44 A 44.80 19.63 6.97 6.24 4.35 2.78 2.49 1.82 1.71 1.59 1.42 1.06 2 2 1 1 3 2 3 1 1 1 2 1 D:z2 D:x2-y2 P:y P:z D:z2 D:xz D:x2-y2 P:y P:z S D:xy S -2.893 -2.893 -9.150 -9.150 3.340 -2.893 3.340 -9.150 -9.150 -6.607 -2.893 -6.607 0.80 0.80 1.33 1.33 0.00 0.80 0.00 1.33 1.33 1.00 0.80 1.00 1 1 10 9 1 1 1 9 10 2 1 6 Nb Nb O O Nb Nb Nb O O H Nb H -2.419 0.00 45 A 32.08 28.66 4.79 4.78 4.37 4.28 3.73 3.61 2.24 1.99 1.91 1.46 2 2 1 1 1 1 3 3 2 1 1 2 D:xy D:xz P:z P:y P:y P:z D:xy D:xz D:z2 P:x P:x D:x2-y2 -2.893 -2.893 -9.150 -9.150 -9.150 -9.150 3.340 3.340 -2.893 -9.150 -9.150 -2.893 0.80 0.80 1.33 1.33 1.33 1.33 0.00 0.00 0.80 1.33 1.33 0.80 1 1 10 7 9 7 1 1 1 10 9 1 Nb Nb O O O O Nb Nb Nb O O Nb -1.761 0.00 46 A 28.17 25.32 5.78 5.07 3.07 2.65 2.53 2.51 2.49 2.38 2.25 2.15 2.10 1.94 1.71 1.62 2 2 1 1 2 1 2 1 1 2 4 1 4 3 3 1 D:xz D:xy P:z P:y D:yz P:z D:z2 P:x P:y D:x2-y2 P:z P:x P:y D:xz D:xy S -2.893 -2.893 -9.150 -9.150 -2.893 -9.150 -2.893 -9.150 -9.150 -2.893 -0.671 -9.150 -0.671 3.340 3.340 -6.607 0.80 0.80 1.33 1.33 0.80 1.33 0.80 1.33 1.33 0.80 0.00 1.33 0.00 0.00 0.00 1.00 1 1 11 8 1 8 1 8 11 1 1 7 1 1 1 3 Nb Nb O O Nb O Nb O O Nb Nb O Nb Nb Nb H -1.054 0.00 47 A 32.52 14.47 8.18 6.42 5.95 5.34 4.77 3.89 3.12 1.59 1.57 1.34 1.31 1.19 2 2 1 2 1 1 4 2 2 3 1 1 5 2 D:x2-y2 D:z2 P:x D:yz P:x P:x P:x D:xy D:xz D:x2-y2 S P:y P:x S -2.893 -2.893 -9.150 -2.893 -9.150 -9.150 -0.671 -2.893 -2.893 3.340 -6.607 -9.150 15.828 -25.716 0.80 0.80 1.33 0.80 1.33 1.33 0.00 0.80 0.80 0.00 1.00 1.33 0.00 2.00 1 1 7 1 11 8 1 1 1 1 3 8 1 7 Nb Nb O Nb O O Nb Nb Nb Nb H O Nb O -0.230 0.00 48 A 50.18 42.86 -3.12 2.62 2.27 1.56 1.51 -1.46 1.34 -1.19 1.05 6 5 2 1 2 1 2 2 1 2 1 S S S S S S D:yz S S S S 1.436 -3.937 3.434 -6.607 3.434 -6.607 -2.893 3.434 -6.607 3.434 -6.607 0.00 1.00 0.00 1.00 0.00 1.00 0.80 0.00 1.00 0.00 1.00 1 1 2 4 4 3 1 3 6 5 5 Nb Nb H H H H Nb H H H H 0.682 0.00 49 A 36.45 15.30 10.68 10.58 -5.59 5.20 4.64 2.94 2.87 2.03 1.96 1.81 1.55 -1.37 1.35 -1.33 1.29 1.19 -1.17 1.07 2 1 1 1 4 2 2 1 2 4 2 2 2 3 5 2 1 1 3 1 D:yz S S S P:x S S P:x S D:yz D:x2-y2 S S D:yz S P:x P:z P:y S P:y -2.893 -6.607 -6.607 -6.607 -0.671 3.434 3.434 -9.150 3.434 24.704 -2.893 -25.716 -25.716 3.340 -3.937 11.126 -9.150 -9.150 22.754 -9.150 0.80 1.00 1.00 1.00 0.00 0.00 0.00 1.33 0.00 0.00 0.80 2.00 2.00 0.00 1.00 0.00 1.33 1.33 0.00 1.33 1 4 5 3 1 4 3 11 5 1 1 9 10 1 1 11 8 8 9 10 Nb H H H Nb H H O H Nb Nb O O Nb Nb O O O O O 1.069 0.00 50 A 21.05 -15.71 15.25 14.42 13.94 13.69 12.80 11.81 8.06 -6.67 5.74 4.48 -3.89 3.74 3.39 -2.01 1.81 -1.25 2 4 1 2 2 1 1 1 2 4 1 2 3 2 6 4 2 2 S P:z S S S S S S S P:x S S D:xy D:yz S P:y D:x2-y2 P:x 3.434 -0.671 -6.607 3.434 3.434 -6.607 -6.607 -6.607 3.434 -0.671 -6.607 3.434 3.340 -2.893 1.436 -0.671 -2.893 11.126 0.00 0.00 1.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 0.80 0.00 0.00 0.80 0.00 4 1 2 2 3 4 3 5 5 1 6 6 1 1 1 1 1 7 H Nb H H H H H H H Nb H H Nb Nb Nb Nb Nb O 1.349 0.00 51 A 26.43 22.94 21.94 21.56 -19.22 8.53 7.85 6.71 5.31 -4.28 4.22 -3.85 -3.81 3.29 -2.97 2.30 -2.25 1.64 -1.45 1.39 1 1 2 2 4 1 1 2 2 4 2 2 3 1 2 6 3 1 2 1 S S S S P:y S S S S P:z S P:y D:z2 S P:z S D:xy P:y P:y P:z -6.607 -6.607 3.434 3.434 -0.671 -6.607 -6.607 3.434 3.434 -0.671 3.434 11.126 3.340 -6.607 11.126 1.436 3.340 -9.150 11.126 -9.150 1.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.33 0.00 1.33 2 6 2 6 1 4 3 3 4 1 5 11 1 5 8 1 1 11 7 8 H H H H Nb H H H H Nb H O Nb H O Nb Nb O O O 1.418 0.00 52 A 28.20 22.29 18.51 15.56 14.56 -13.44 12.17 -10.22 7.20 -5.82 4.87 3.96 3.70 -1.98 -1.44 1.38 -1.33 -1.31 -1.25 -1.19 -1.18 1.13 1.10 2 1 1 1 2 4 2 4 2 3 2 1 1 2 2 2 3 2 2 3 2 2 1 S S S S S P:x S P:z D:yz D:xz S S S P:x P:x D:x2-y2 D:yz P:z D:xz S P:z S P:z 3.434 -6.607 -6.607 -6.607 3.434 -0.671 3.434 -0.671 -2.893 3.340 3.434 -6.607 -6.607 11.126 11.126 -2.893 3.340 11.126 -2.893 22.754 11.126 3.434 -9.150 0.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 1.00 1.00 0.00 0.00 0.80 0.00 0.00 0.80 0.00 0.00 0.00 1.33 5 5 6 3 3 1 6 1 1 1 2 2 4 7 10 1 1 10 1 11 8 4 10 H H H H H Nb H Nb Nb Nb H H H O O Nb Nb O Nb O O H O Jun24-2023 04:38:27 Nodes: 1 Procs: 1 Jun24-2023 04:38:27 Nodes: 1 Procs: 1 0 Jun24-2023 04:38:28 Nodes: 1 Procs: 1 Jun24-2023 04:38:28 Nodes: 1 Procs: 1 Niobium (TZP, all electron) 0 Jun24-2023 04:38:30 Nodes: 1 Procs: 1 Jun24-2023 04:38:30 Nodes: 1 Procs: 1 Oxygen (TZP) 0 Jun24-2023 04:38:31 Nodes: 1 Procs: 28 *** (NO TITLE) *** 0