NOSYM 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Sep16-2023 20:33:07 Hydrogen (TZP) SINGLE POINT DFT M06-L == Not Default == TZP TZP 47.9982 AuxInfo=1/0/N:1;4;7/rA:9nOHHOHHOHH/rB:s1;s1;;s4;s4;;s7;s7;/rC:-1.5422,-.6422,-.5079;-1.7603,-1.403,-1.0782;-.5438,-.6127,-.5207;1.1953,-.4212,-.4426;1.5997,-1.2949,-.282;1.5397,-.1469,-1.3398;2.0897,.506,-2.8626;1.5432,.1568,-3.5933;2.9822,.1618,-3.0616; 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 Sep16-2023 20:33:06 1 1 Oxygen TZP t21.H ADF 2019 Sep16-2023 20:33:05 1 1 Hydrogen TZP 7.70 1.12 9.10 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 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 -26.158 -13.568 -13.257 -12.808 -10.403 -9.803 -9.269 -7.904 -7.485 -7.106 0.211 1.154 1.639 2.491 3.639 4.741 6.530 6.549 6.945 7.429 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 O H H O H H O H H -0.7036 0.2920 0.3742 -0.6776 0.3026 0.3851 -0.6767 0.3508 0.3533 3.7868 0.6072 0.4813 3.7912 0.6015 0.4712 3.8168 0.5631 0.5610 4.8856 0.1008 0.1445 4.8536 0.0960 0.1438 4.8254 0.0861 0.0857 0.0312 0.0000 0.0000 0.0328 0.0000 0.0000 0.0345 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 O H H O H H O H H -0.296322 0.103454 0.069236 -0.202434 0.121604 0.082323 -0.152335 0.136882 0.137591 -0.761601 0.370120 0.302910 -0.687815 0.382638 0.303600 -0.691151 0.390585 0.390715 -0.728156 0.369980 0.246429 -0.722539 0.387112 0.385222 -0.707417 0.391371 0.377998 4.51222615 -3.32109034 -4.81040326 7.38442993 -2.59003040 -3.98997109 -9.38340963 -6.20802618 6.29310526 8.79805658 -22.2322 37.9167 -20.4838 -40.8625 -0.8331 -46.4948 -13.568 2.00 7 A 58.78 13.11 12.99 7.56 2.54 2.44 1 1 1 1 2 2 P:x S S P:z S S -9.150 -6.607 -6.607 -9.150 3.434 3.434 1.33 1.00 1.00 1.33 0.00 0.00 3 9 8 3 9 8 O H H O H H -13.257 2.00 8 A 33.74 27.78 12.46 11.04 5.64 3.37 2.64 1 1 1 1 1 2 2 P:y P:z S S P:z S S -9.150 -9.150 -6.607 -6.607 -9.150 3.434 3.434 1.33 1.33 1.00 1.00 1.33 0.00 0.00 2 2 7 6 3 7 6 O O H H O H H -12.808 2.00 9 A 36.94 16.28 12.77 11.23 8.16 5.20 3.23 2.60 1 1 1 1 1 1 2 2 P:x P:y S S P:z P:x S S -9.150 -9.150 -6.607 -6.607 -9.150 -9.150 3.434 3.434 1.33 1.33 1.00 1.00 1.33 1.33 0.00 0.00 1 1 5 4 1 2 5 4 O O H H O O H H -10.403 2.00 10 A 36.26 11.16 9.48 9.41 5.34 5.31 3.60 3.34 2.17 2.11 2.10 1.46 1.33 1 1 1 1 2 1 1 2 1 1 1 1 1 P:z P:y P:x P:y S P:x S S P:y S S P:z P:z -9.150 -9.150 -9.150 -9.150 -25.716 -9.150 -6.607 -25.716 -9.150 -6.607 -6.607 -9.150 -9.150 1.33 1.33 1.33 1.33 2.00 1.33 1.00 2.00 1.33 1.00 1.00 1.33 1.33 3 2 2 3 3 3 6 2 1 9 8 2 1 O O O O O O H O O H H O O -9.803 2.00 11 A 18.41 15.83 11.65 11.11 8.01 6.31 3.29 3.27 2.92 2.88 2.85 2.57 1.36 1.36 1 1 1 1 1 1 2 2 1 1 1 2 1 1 P:x P:y P:z P:y P:z P:z S S P:x S P:y S S S -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -25.716 -25.716 -9.150 -6.607 -9.150 -25.716 -6.607 -6.607 1.33 1.33 1.33 1.33 1.33 1.33 2.00 2.00 1.33 1.00 1.33 2.00 1.00 1.00 2 3 2 1 3 1 3 1 1 4 2 2 9 8 O O O O O O O O O H O O H H -9.269 2.00 12 A 24.18 15.51 13.22 10.49 9.95 6.18 5.47 2.72 2.11 1.87 1.26 1.04 1.02 1 1 1 1 1 1 2 2 1 1 1 2 1 P:x P:y P:z P:z P:y P:y S S S S S S S -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -25.716 -25.716 -6.607 -6.607 -6.607 3.434 -6.607 1.33 1.33 1.33 1.33 1.33 1.33 2.00 2.00 1.00 1.00 1.00 0.00 1.00 1 1 2 1 2 3 1 2 5 4 6 5 7 O O O O O O O O H H H H H -7.904 2.00 13 A 57.62 22.92 6.28 3.51 2.99 1.34 1.34 1 1 1 1 1 1 1 P:y P:z P:z P:x P:x P:y P:y -9.150 -9.150 -9.150 -9.150 -9.150 11.693 11.693 1.33 1.33 1.33 1.33 1.33 0.00 0.00 3 3 2 2 3 9 8 O O O O O H H -7.485 2.00 14 A 49.38 17.22 17.14 8.56 1.62 1.18 1.14 1 1 1 1 1 1 1 P:x P:z P:y P:x P:y P:x P:x -9.150 -9.150 -9.150 -9.150 -9.150 11.693 11.693 1.33 1.33 1.33 1.33 1.33 0.00 0.00 2 2 2 1 1 7 6 O O O O O H H -7.106 2.00 15 A 60.55 34.26 1.46 1.34 1 1 1 1 P:z P:y P:z P:z -9.150 -9.150 11.693 11.693 1.33 1.33 0.00 0.00 1 1 4 5 O O H H 0.211 0.00 16 A 17.90 16.44 15.06 11.27 11.09 10.57 9.31 5.79 -4.12 -3.45 1.76 1.10 2 2 2 1 1 2 1 1 2 1 2 1 S S S S S S S S S S S P:x 3.434 3.434 3.434 -6.607 -6.607 3.434 -6.607 -6.607 3.434 -6.607 3.434 11.693 0.00 0.00 0.00 1.00 1.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 8 6 9 6 8 4 9 4 7 7 5 9 H H H H H H H H H H H H 1.154 0.00 17 A 29.07 26.61 15.18 14.46 4.70 4.33 -3.88 2.74 2.17 -2.08 1.41 2 1 1 2 2 1 1 2 1 2 1 S S S S S S S S S S P:x 3.434 -6.607 -6.607 3.434 3.434 -6.607 -6.607 3.434 -6.607 3.434 11.693 0.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 4 4 9 9 6 6 5 8 8 5 9 H H H H H H H H H H H 1.639 0.00 18 A 34.56 25.44 15.20 10.01 9.75 9.22 -3.57 -2.52 -2.14 -1.90 1.70 -1.58 1.41 -1.30 1 2 1 2 1 2 1 2 2 2 1 2 1 2 S S S S S S S P:x S P:z P:y P:y P:y P:x -6.607 3.434 -6.607 3.434 -6.607 3.434 -6.607 11.126 3.434 11.126 11.693 11.126 -9.150 11.126 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 6 6 8 8 4 4 7 3 7 2 6 2 2 1 H H H H H H H O H O H O O O 2.491 0.00 19 A 35.32 31.63 -13.76 12.69 9.08 7.61 5.66 5.02 3.95 1.89 1.78 1.62 -1.50 -1.20 1.04 -1.01 1 1 2 1 2 2 1 1 2 3 3 2 2 2 2 1 S S P:x S S S S P:x S S S S P:z P:x S S -6.607 -6.607 11.126 -6.607 3.434 3.434 -6.607 -9.150 3.434 44.056 44.056 3.434 11.126 11.126 3.434 -6.607 1.00 1.00 0.00 1.00 0.00 0.00 1.00 1.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 9 8 3 4 9 8 6 3 4 9 8 6 3 1 5 7 H H O H H H H O H H H H O O H H 3.639 0.00 20 A 44.29 31.32 31.15 20.59 -6.15 -5.74 -5.61 -4.65 -3.34 -3.27 -2.23 -1.98 -1.82 -1.76 1.64 1.51 1.46 -1.42 1.35 1.27 -1.14 1 1 2 2 2 2 2 2 2 2 2 2 1 2 3 1 3 3 1 1 3 S S S S S P:x P:y P:x S P:z P:y P:z P:y S S S S S S P:x S -6.607 -6.607 3.434 3.434 3.434 11.126 11.126 11.126 3.434 11.126 11.126 11.126 11.693 3.434 44.056 -6.607 44.056 22.754 -6.607 -9.150 22.754 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 1.33 0.00 5 7 5 7 6 1 2 2 4 3 1 2 6 8 6 8 5 1 6 1 2 H H H H H O O O H O O O H H H H H O H O O 4.741 0.00 21 A 55.54 28.71 23.26 20.56 -6.74 -6.35 -5.58 4.97 -4.77 -4.04 -3.08 -2.97 -2.95 -2.28 2.07 1.78 -1.72 -1.53 1.50 1.37 1 1 2 2 2 2 2 3 2 2 2 2 1 2 3 1 2 2 1 1 S S S S P:x P:z S S P:z S P:y P:x S P:x S S P:z P:y P:x P:x -6.607 -6.607 3.434 3.434 11.126 11.126 3.434 44.056 11.126 3.434 11.126 11.126 -6.607 11.126 44.056 -6.607 11.126 11.126 -9.150 -9.150 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 1.33 1.33 7 5 5 7 2 3 4 7 2 9 2 1 6 3 5 9 1 1 3 2 H H H H O O H H O H O O H O H H O O O O Sep16-2023 20:33:05 Nodes: 1 Procs: 1 Sep16-2023 20:33:05 Nodes: 1 Procs: 1 0 Sep16-2023 20:33:06 Nodes: 1 Procs: 1 Sep16-2023 20:33:06 Nodes: 1 Procs: 1 Oxygen (TZP) 0 Sep16-2023 20:33:07 Nodes: 1 Procs: 28 *** (NO TITLE) *** 0