NOSYM 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Jun23-2023 10:39:34 Hydrogen (TZP) SINGLE POINT DFT Becke88 Perdew86 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; VWN 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 10:39:33 1 1 Oxygen TZP 1s t21.H ADF 2019 Jun23-2023 10:39:33 1 1 Hydrogen TZP 2.44 0.75 3.36 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 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 -25.711 -24.785 -13.320 -12.713 -10.024 -9.220 -7.713 -7.069 -0.468 0.757 1.817 3.223 6.008 6.225 6.537 6.854 8.475 10.022 A A A A A A A A A A A A A A A A A A 0.00000000002234 0.00000431023198 0.00001858533246 1 2 3 4 5 6 O H H H O H -0.7580 0.3762 0.3887 0.3362 -0.7314 0.3882 1.8411 0.4862 0.5336 0.5725 1.8717 0.5339 4.8847 0.1375 0.0777 0.0913 4.8248 0.0778 0.0322 0.0000 0.0000 0.0000 0.0349 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 -0.282012 0.063672 0.132714 0.103827 -0.150869 0.132668 -0.759953 0.301660 0.391730 0.375437 -0.699855 0.390982 -0.683807 0.294478 0.311007 0.318146 -0.539896 0.300072 -2.75894370 0.43614391 -4.06385740 4.93121981 8.99194969 -2.65122605 1.27168385 2.05725120 -3.10899722 -11.04920088 -14.0955 24.0141 -13.2767 -24.8050 -0.5953 -28.7585 -25.711 2.00 1 A 81.31 5.91 5.89 2.18 2.15 1.10 1 1 1 1 1 1 S S S S P:z P:x -24.141 -6.626 -6.626 -24.141 -9.204 -9.204 2.00 1.00 1.00 2.00 1.33 1.33 2 6 4 1 2 2 O H H O O O -24.785 2.00 2 A 79.77 7.57 3.90 2.41 2.41 1 1 1 1 1 S S S P:z S -24.141 -6.626 -6.626 -9.204 -24.141 2.00 1.00 1.00 1.33 2.00 1 5 3 1 2 O H H O O -13.320 2.00 3 A 42.05 23.88 13.45 13.43 2.36 2.35 1 1 1 1 2 2 P:x P:z S S S S -9.204 -9.204 -6.626 -6.626 2.536 2.536 1.33 1.33 1.00 1.00 0.00 0.00 2 2 4 6 4 6 O O H H H H -12.713 2.00 4 A 56.93 13.55 11.69 3.54 2.89 2.81 2.40 2.09 1 1 1 1 1 2 2 1 P:y S S P:x P:z S S P:x -9.204 -6.626 -6.626 -9.204 -9.204 2.536 2.536 -9.204 1.33 1.00 1.00 1.33 1.33 0.00 0.00 1.33 1 3 5 1 2 3 5 2 O H H O O H H O -10.024 2.00 5 A 41.25 22.29 8.07 6.51 4.87 2.62 2.60 2.60 2.18 1 1 1 1 1 1 1 1 1 P:z P:x S P:y P:z S S S S -9.204 -9.204 -24.141 -9.204 -9.204 -6.626 -6.626 -6.626 -24.141 1.33 1.33 2.00 1.33 1.33 1.00 1.00 1.00 2.00 2 2 2 1 1 4 6 5 1 O O O O O H H H O -9.220 2.00 6 A 43.51 15.91 11.36 7.82 4.64 2.63 1.99 1.92 1.92 1.67 1.62 1 1 1 1 1 1 1 1 1 1 2 P:z P:x P:y S P:z S P:y S S P:x S -9.204 -9.204 -9.204 -24.141 -9.204 -6.626 -9.204 -6.626 -24.141 -9.204 2.536 1.33 1.33 1.33 2.00 1.33 1.00 1.33 1.00 2.00 1.33 0.00 1 1 2 1 2 5 1 3 2 2 3 O O O O O H O H O O H -7.713 2.00 7 A 79.41 7.70 2.80 2.72 1.95 1.91 1.01 1 1 1 1 1 1 1 P:y P:z P:x P:x P:y P:y P:z -9.204 -9.204 -9.204 -9.204 10.872 10.872 -9.204 1.33 1.33 1.33 1.33 0.00 0.00 1.33 2 1 1 2 6 4 2 O O O O H H O -7.069 2.00 8 A 66.47 26.43 1.89 1.64 1.55 1 1 1 1 1 P:x P:z P:y P:x P:x -9.204 -9.204 -9.204 10.872 10.872 1.33 1.33 1.33 0.00 0.00 1 1 1 5 3 O O O H H -0.468 0.00 9 A 15.91 15.82 14.81 14.74 12.89 10.77 5.97 3.02 1.52 1.44 -1.41 1.06 2 2 1 1 2 1 2 1 1 1 2 1 S S S S S S S S P:x P:z S S 2.536 2.536 -6.626 -6.626 2.536 -6.626 2.536 -6.626 10.872 10.872 24.443 -24.141 0.00 0.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 2.00 4 6 4 6 5 5 3 3 6 4 2 2 H H H H H H H H H H O O 0.757 0.00 10 A 37.00 28.07 8.65 7.97 4.74 4.34 2.78 2.09 -1.94 1.56 1.25 1.16 -1.16 1 2 1 1 2 2 1 1 2 2 1 1 2 S S S S S S P:y P:y P:y S P:x P:z S -6.626 2.536 -6.626 -6.626 2.536 2.536 10.872 -9.204 9.644 2.536 10.872 10.872 24.443 1.00 0.00 1.00 1.00 0.00 0.00 0.00 1.33 0.00 0.00 0.00 0.00 0.00 5 5 6 4 6 4 5 1 1 3 6 4 1 H H H H H H H O O H H H O 1.817 0.00 11 A 41.80 40.60 10.12 10.02 -9.73 -5.78 4.75 2.80 2.17 2.07 1 1 2 2 2 2 1 1 3 3 S S S S P:x P:z P:x P:z S S -6.626 -6.626 2.536 2.536 9.644 9.644 -9.204 -9.204 41.229 41.229 1.00 1.00 0.00 0.00 0.00 0.00 1.33 1.33 0.00 0.00 4 6 4 6 2 2 2 2 4 6 H H H H O O O O H H 3.223 0.00 12 A 68.51 39.86 -13.63 9.92 -5.41 3.55 -3.22 2.95 -2.59 2.15 -1.94 -1.39 -1.31 -1.31 -1.04 1 2 2 1 2 3 2 1 2 3 2 1 2 2 2 S S P:y S S S P:z P:y P:x S P:y P:y S S S -6.626 2.536 9.644 -6.626 2.536 41.229 9.644 -9.204 9.644 41.229 9.644 10.872 24.443 2.536 2.536 1.00 0.00 0.00 1.00 0.00 0.00 0.00 1.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 3 1 5 5 3 2 1 2 5 2 5 1 6 4 H H O H H H O O O H O H O H H Jun23-2023 10:39:32 Nodes: 1 Procs: 1 Jun23-2023 10:39:33 Nodes: 1 Procs: 1 0 Jun23-2023 10:39:33 Nodes: 1 Procs: 1 Jun23-2023 10:39:33 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun23-2023 10:39:34 Nodes: 1 Procs: 28 *** (NO TITLE) *** 0