NOSYM 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Jun23-2023 10:47:53 Hydrogen (TZP) SINGLE POINT DFT M06-L == Not Default == TZP TZP 31.9988 AuxInfo=1/0/N:1;5/rA:6nOHHHOH/rB:s1;;s1;s3;s5;/rC:-.492,1.7219,2.2213;-.9832,1.1089,1.6139;-1.576,-.073,-.3026;-.6069,2.5974,1.8064;-1.8395,-.1418,.6358;-2.7975,.0488,.6151; 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 10:47:52 1 1 Oxygen TZP t21.H ADF 2019 Jun23-2023 10:47:51 1 1 Hydrogen TZP 4.38 0.73 5.32 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 -517.005 -516.211 -27.190 -26.313 -13.475 -12.904 -10.215 -9.408 -7.799 -7.190 0.351 1.510 2.277 3.941 6.535 6.705 7.156 7.622 9.696 11.055 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 O H H H O H -0.6982 0.3763 0.3545 0.2976 -0.6839 0.3537 3.7902 0.4846 0.5597 0.6030 3.8196 0.5603 4.8763 0.1391 0.0858 0.0993 4.8300 0.0861 0.0316 0.0000 0.0000 0.0000 0.0344 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 6 O H H H O H -0.285057 0.072151 0.134332 0.106772 -0.162438 0.134241 -0.751098 0.302808 0.388255 0.371321 -0.698678 0.387393 -0.679117 0.295185 0.309442 0.318776 -0.543500 0.299215 -2.70917854 0.46374148 -3.99817194 4.85181238 8.82326156 -2.66250379 1.24505615 2.05931895 -3.02566587 -10.88258052 -14.5717 25.0577 -13.7242 -27.1116 -0.5843 -30.9341 -13.475 2.00 5 A 42.11 23.90 13.11 13.09 2.51 2.50 1 1 1 1 2 2 P:x P:z S S S S -9.150 -9.150 -6.607 -6.607 3.434 3.434 1.33 1.33 1.00 1.00 0.00 0.00 2 2 4 6 4 6 O O H H H H -12.904 2.00 6 A 57.26 13.01 11.33 3.56 3.10 2.73 2.61 1.98 1 1 1 1 2 1 2 1 P:y S S P:x S P:z S P:x -9.150 -6.607 -6.607 -9.150 3.434 -9.150 3.434 -9.150 1.33 1.00 1.00 1.33 0.00 1.33 0.00 1.33 1 3 5 1 3 2 5 2 O H H O H O H O -10.215 2.00 7 A 41.00 22.16 7.24 6.39 5.68 2.84 2.83 2.81 2.12 1.14 1 1 2 1 1 1 1 1 2 1 P:z P:x S P:y P:z S S S S P:x -9.150 -9.150 -25.716 -9.150 -9.150 -6.607 -6.607 -6.607 -25.716 -9.150 1.33 1.33 2.00 1.33 1.33 1.00 1.00 1.00 2.00 1.33 2 2 2 1 1 4 6 5 1 1 O O O O O H H H O O -9.408 2.00 8 A 43.37 15.85 10.73 7.17 5.40 2.75 2.55 2.04 1.92 1.91 1.30 1 1 1 2 1 1 1 1 1 2 2 P:z P:x P:y S P:z S S P:x P:y S S -9.150 -9.150 -9.150 -25.716 -9.150 -6.607 -6.607 -9.150 -9.150 -25.716 3.434 1.33 1.33 1.33 2.00 1.33 1.00 1.00 1.33 1.33 2.00 0.00 1 1 2 1 2 5 3 2 1 2 3 O O O O O H H O O O H -7.799 2.00 9 A 80.47 7.06 2.86 2.57 1.89 1.87 1.12 1 1 1 1 1 1 1 P:y P:z P:x P:x P:y P:y P:z -9.150 -9.150 -9.150 -9.150 11.693 11.693 -9.150 1.33 1.33 1.33 1.33 0.00 0.00 1.33 2 1 2 1 6 4 2 O O O O H H O -7.190 2.00 10 A 66.65 26.51 1.90 1.59 1.52 1 1 1 1 1 P:x P:z P:y P:x P:x -9.150 -9.150 -9.150 11.693 11.693 1.33 1.33 1.33 0.00 0.00 1 1 1 5 3 O O O H H 0.351 0.00 11 A 20.18 19.98 17.14 12.42 12.26 11.16 -2.14 1.78 1.68 2 2 2 1 1 1 1 1 1 S S S S S S S P:x P:z 3.434 3.434 3.434 -6.607 -6.607 -6.607 -6.607 11.693 11.693 0.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 4 6 5 4 6 5 3 6 4 H H H H H H H H H 1.510 0.00 12 A 39.06 36.36 6.92 5.47 5.35 4.41 -3.51 -3.11 2.59 2.04 1.34 1.20 -1.20 1 2 1 1 2 2 2 1 1 1 1 1 2 S S S S S S P:y S P:y P:y P:x P:z S -6.607 3.434 -6.607 -6.607 3.434 3.434 11.126 -6.607 11.693 -9.150 11.693 11.693 3.434 1.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 1.33 0.00 0.00 0.00 5 5 6 4 6 4 1 3 5 1 6 4 3 H H H H H H O H H O H H H 2.277 0.00 13 A 41.68 39.86 15.03 14.60 -12.00 -7.11 3.69 2.21 2.16 2.04 -1.23 1 1 2 2 2 2 1 1 3 3 1 S S S S P:x P:z P:x P:z S S P:x -6.607 -6.607 3.434 3.434 11.126 11.126 -9.150 -9.150 44.056 44.056 11.693 1.00 1.00 0.00 0.00 0.00 0.00 1.33 1.33 0.00 0.00 0.00 4 6 4 6 2 2 2 2 4 6 6 H H H H O O O O H H H 3.941 0.00 14 A 79.99 51.49 -16.23 -8.17 -4.25 3.54 -3.27 -2.43 -2.41 -1.95 1.91 1.82 -1.76 -1.46 1.18 1 2 2 2 2 3 2 1 2 3 3 1 2 2 1 S S P:y S P:z S P:x P:y P:y S S P:y S S S -6.607 3.434 11.126 3.434 11.126 44.056 11.126 11.693 11.126 22.754 44.056 -9.150 3.434 3.434 -6.607 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 0.00 1.00 3 3 1 5 2 3 2 5 2 1 5 1 6 4 5 H H O H O H O H O O H O H H H Jun23-2023 10:47:51 Nodes: 1 Procs: 1 Jun23-2023 10:47:51 Nodes: 1 Procs: 1 0 Jun23-2023 10:47:52 Nodes: 1 Procs: 1 Jun23-2023 10:47:52 Nodes: 1 Procs: 1 Oxygen (TZP) 0 Jun23-2023 10:47:53 Nodes: 1 Procs: 28 *** (NO TITLE) *** 0