NOSYM 1 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Jun23-2023 10:48:01 Hydrogen (TZP) SINGLE POINT DFT M06-L == Not Default == TZP TZP 31.9988 AuxInfo=1/0/N:1,4,7/E:(1,2)/CRV:1.3,2.3,3.2/rA:7nO3HHO3HHH2/rB:s1;s1;;s4;s4;s1s4;/rC:1.2584,1.9764,.0355;.8481,2.4185,.8098;.8794,2.4243,-.7514;.7029,-.3836,-.0705;1.4027,-.9004,.3838;-.1284,-.5916,.4077;.9497,.8028,.0196; Restricted Restricted Point Charge Nuclei Frozen Orbital(s) 3 1 1.93000 78.39000 conjugate-gradient 1000 1.0E-08 0.00000 t21.O ADF 2019 Jun23-2023 10:48:00 1 1 Oxygen TZP t21.H ADF 2019 Jun23-2023 10:47:59 1 1 Hydrogen TZP 5.37 0.72 6.32 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 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 -518.915 -518.905 -29.611 -28.856 -15.410 -15.124 -15.119 -11.782 -10.456 -9.508 -0.200 0.858 1.844 1.973 4.420 5.701 5.741 5.888 6.245 6.668 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 O H H O H H H -0.4579 0.3690 0.3685 -0.4570 0.3675 0.3684 0.4416 3.7932 0.5561 0.5561 3.7927 0.5569 0.5565 0.3466 4.6297 0.0749 0.0753 4.6294 0.0756 0.0751 0.2118 0.0350 0.0000 0.0000 0.0349 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 O H H O H H H 0.039526 0.195701 0.195727 0.038551 0.195438 0.195403 0.139654 -0.503548 0.430042 0.432581 -0.505128 0.432905 0.429858 0.283290 -0.458476 0.445717 0.446219 -0.432356 0.441435 0.429212 0.128249 2.77381705 4.18221918 1.86334266 5.35322932 -5.03939626 1.57820013 1.10818519 10.21004220 -1.62390977 -5.17064594 -19.0763 22.5780 -7.1153 -23.2208 -3.3158 -30.1503 -15.410 2.00 5 A 33.67 27.78 12.84 5.71 4.84 2.53 2.46 2.46 1.32 1.14 1.13 1 1 1 2 1 1 1 1 1 2 2 P:y P:y S S P:x P:z S S P:z S S -9.150 -9.150 -6.607 3.434 -9.150 -9.150 -6.607 -6.607 -9.150 3.434 3.434 1.33 1.33 1.00 0.00 1.33 1.33 1.00 1.00 1.33 0.00 0.00 1 2 7 7 2 2 3 6 1 3 6 O O H H O O H H O H H -15.124 2.00 6 A 43.87 22.15 9.01 7.88 4.63 4.18 1.71 1.54 1 1 1 1 1 1 2 2 P:z P:x S S S S S S -9.150 -9.150 -6.607 -6.607 -6.607 -6.607 3.434 3.434 1.33 1.33 1.00 1.00 1.00 1.00 0.00 0.00 1 2 4 3 5 6 4 3 O O H H H H H H -15.119 2.00 7 A 38.05 21.55 9.02 7.32 6.11 4.62 3.61 2.16 1.45 1.23 1.11 1 1 1 1 1 1 1 2 1 2 2 P:x P:z S S P:y S S S P:y S S -9.150 -9.150 -6.607 -6.607 -9.150 -6.607 -6.607 3.434 -9.150 3.434 3.434 1.33 1.33 1.00 1.00 1.33 1.00 1.00 0.00 1.33 0.00 0.00 2 1 5 6 2 4 3 5 1 4 6 O O H H O H H H O H H -11.782 2.00 8 A 23.24 21.44 15.64 15.19 3.96 3.89 2.65 2.62 2.29 2.28 1.77 1 1 1 1 2 2 1 1 1 1 1 P:y P:z P:y P:x S S S S S S P:y -9.150 -9.150 -9.150 -9.150 -25.716 -25.716 -6.607 -6.607 -6.607 -6.607 11.693 1.33 1.33 1.33 1.33 2.00 2.00 1.00 1.00 1.00 1.00 0.00 1 2 2 1 1 2 3 6 4 5 7 O O O O O O H H H H H -10.456 2.00 9 A 42.93 40.16 2.79 2.75 2.63 1 1 2 2 1 P:x P:z S S P:y -9.150 -9.150 -25.716 -25.716 -9.150 1.33 1.33 2.00 2.00 1.33 1 2 2 1 2 O O O O O -9.508 2.00 10 A 28.87 24.52 21.28 16.95 2.42 1 1 1 1 1 P:x P:y P:z P:y P:y -9.150 -9.150 -9.150 -9.150 11.693 1.33 1.33 1.33 1.33 0.00 1 2 2 1 7 O O O O H -0.200 0.00 11 A 14.80 14.75 14.53 14.51 12.92 12.85 12.09 12.00 -10.97 -6.37 1.48 2 2 2 2 1 1 1 1 2 1 3 S S S S S S S S S S S 3.434 3.434 3.434 3.434 -6.607 -6.607 -6.607 -6.607 3.434 -6.607 44.056 0.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 3 6 4 5 3 6 4 5 7 7 7 H H H H H H H H H H H 0.858 0.00 12 A 16.21 16.06 11.49 11.34 10.02 9.95 7.36 7.35 1.25 -1.22 1.14 1.12 1 1 2 2 1 1 2 2 1 2 1 1 S S S S S S S S P:z P:y P:x P:y -6.607 -6.607 3.434 3.434 -6.607 -6.607 3.434 3.434 11.693 11.126 11.693 -9.150 1.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 1.33 5 4 5 4 3 6 3 6 4 2 6 1 H H H H H H H H H O H O 1.844 0.00 13 A 22.54 22.34 22.03 21.66 -9.58 -9.37 5.29 5.26 5.20 5.13 3.26 3.04 1 1 1 1 2 2 2 2 2 2 1 1 S S S S P:z P:x S S S S P:z P:x -6.607 -6.607 -6.607 -6.607 11.126 11.126 3.434 3.434 3.434 3.434 -9.150 -9.150 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 1.33 3 4 6 5 1 2 3 4 6 5 1 2 H H H H O O H H H H O O 1.973 0.00 14 A 27.26 26.61 18.02 17.62 -9.42 -9.41 5.81 5.60 5.00 4.87 2.96 2.89 1 1 1 1 2 2 2 2 2 2 1 1 S S S S P:x P:z S S S S P:x P:z -6.607 -6.607 -6.607 -6.607 11.126 11.126 3.434 3.434 3.434 3.434 -9.150 -9.150 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 1.33 6 3 5 4 2 1 6 3 5 4 2 1 H H H H O O H H H H O O 4.420 0.00 15 A 91.71 42.77 -15.84 -15.26 7.92 -5.63 -5.63 4.91 4.77 -2.68 -2.61 -2.30 -2.27 -1.58 -1.52 1 2 2 2 3 1 1 2 2 2 1 1 2 3 3 S S P:y P:y S S S S S S S S S S S -6.607 3.434 11.126 11.126 44.056 -6.607 -6.607 3.434 3.434 3.434 -6.607 -6.607 3.434 22.754 22.754 1.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 7 7 1 2 7 6 3 6 3 5 4 5 4 1 2 H H O O H H H H H H H H H O O Jun23-2023 10:47:59 Nodes: 1 Procs: 1 Jun23-2023 10:47:59 Nodes: 1 Procs: 1 0 Jun23-2023 10:48:00 Nodes: 1 Procs: 1 Jun23-2023 10:48:00 Nodes: 1 Procs: 1 Oxygen (TZP) 0 Jun23-2023 10:48:01 Nodes: 1 Procs: 28 *** (NO TITLE) *** 1