NOSYM -1 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar22-2023 20:00:31 Hydrogen (TZP) SINGLE POINT DFT M06-L == Not Default == TZP TZP TZP 94.97136099999999 AuxInfo=1/0/N:2,5,3,4,1/E:(1,2)(3,4)/CRV:3.1,4.1,5.4/rA:7nP4OO1O1OHH/rB:s1;s1;s1;s1;s2;s5;/rC:-.4367,.1003,1.0253;.225,1.585,1.365;.5949,-.7447,.306;-1.1159,-.3433,2.2972;-1.6635,.47,-.0301;.9162,1.7782,.6998;-1.303,.4784,-.9397; Restricted Restricted Point Charge Nuclei Frozen Orbital(s) 3 1 1.93000 78.39000 conjugate-gradient 1000 1.0E-08 0.00000 t21.P ADF 2019 Mar22-2023 20:00:29 1 1 Phosphorus TZP t21.O ADF 2019 Mar22-2023 20:00:30 1 1 Oxygen TZP t21.H ADF 2019 Mar22-2023 20:00:28 1 1 Hydrogen TZP 7.81 1.23 9.38 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 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 -11.293 -10.144 -9.831 -8.862 -8.307 -7.754 -7.318 -6.544 -6.416 -6.155 0.542 1.872 2.700 3.185 3.678 4.103 4.765 4.897 5.206 6.814 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 P O O O O H H 1.8522 -0.7486 -0.9650 -0.9812 -0.7483 0.2954 0.2955 4.6922 3.8308 3.8853 3.8872 3.8306 0.6046 0.6046 7.6442 4.8777 5.0422 5.0563 4.8775 0.0999 0.0999 0.8114 0.0402 0.0375 0.0376 0.0402 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 P O O O O H H 2.024049 -0.593382 -1.025878 -1.023606 -0.593274 0.105915 0.106175 1.629947 -0.752492 -0.985065 -0.948201 -0.752262 0.403880 0.404194 1.349854 -0.732796 -0.836329 -0.815577 -0.835656 0.406899 0.463607 3.29342883 2.82388969 -9.17550939 10.14943343 1.80594379 3.73158517 9.52312614 6.15157144 -0.68266460 -7.95751524 -37.4620 36.2762 6.7336 -52.2469 -3.2253 -49.9245 -25.130 2.00 12 A 34.30 28.45 8.54 8.49 5.74 3.98 2.12 1.50 1.05 2 2 2 2 3 2 1 1 2 S S S S S P:y D:xz P:z P:z -25.716 -25.716 -25.716 -25.716 -14.507 -5.470 11.633 -9.150 -5.470 2.00 2.00 2.00 2.00 2.00 1.00 0.00 1.33 1.00 4 3 2 5 1 1 1 4 1 O O O O P P P O P -24.429 2.00 13 A 44.81 38.58 6.22 4.85 2 2 2 2 S S P:z P:x -25.716 -25.716 -5.470 -5.470 2.00 2.00 1.00 1.00 3 4 1 1 O O P P -14.688 2.00 14 A 23.31 13.60 13.07 11.44 5.38 4.57 4.52 3.41 2.82 2.43 2.42 2.33 1.15 1.01 1 3 1 1 2 1 1 2 4 2 1 1 1 1 P:z S P:x P:y S S S P:y S S P:z P:x P:y P:z -9.150 -14.507 -9.150 -9.150 -25.716 -6.607 -6.607 -5.470 4.111 -25.716 -9.150 -9.150 -9.150 -9.150 1.33 2.00 1.33 1.33 2.00 1.00 1.00 1.00 0.00 2.00 1.33 1.33 1.33 1.33 5 1 2 2 4 7 6 1 1 3 4 5 4 2 O P O O O H H P P O O O O O -12.969 2.00 15 A 30.56 12.80 12.78 6.95 6.48 6.46 5.65 3.09 2.01 1.68 1.49 1.48 1.30 1 1 1 1 1 1 2 2 2 1 2 2 1 P:z P:y P:x P:z S S P:x P:z P:y P:y S S P:x -9.150 -9.150 -9.150 -9.150 -6.607 -6.607 -5.470 -5.470 -5.470 -9.150 3.434 3.434 -9.150 1.33 1.33 1.33 1.33 1.00 1.00 1.00 1.00 1.00 1.33 0.00 0.00 1.33 5 2 2 2 6 7 1 1 1 5 6 7 4 O O O O H H P P P O H H O -11.293 2.00 16 A 11.81 11.50 8.87 8.79 7.89 7.40 6.51 4.52 3.46 3.42 2.88 2.85 2.78 2.42 2.38 2.28 1.80 1.59 1.40 1.18 1 1 1 1 2 1 1 3 2 2 1 1 1 4 2 1 1 1 2 2 P:x P:z P:x P:y S P:z P:x S S S S S P:z S P:x P:y P:x P:z P:z P:y -9.150 -9.150 -9.150 -9.150 -25.716 -9.150 -9.150 -14.507 -25.716 -25.716 -6.607 -6.607 -9.150 4.111 -5.470 -9.150 -9.150 -9.150 -5.470 -5.470 1.33 1.33 1.33 1.33 2.00 1.33 1.33 2.00 2.00 2.00 1.00 1.00 1.33 0.00 1.00 1.33 1.33 1.33 1.00 1.00 5 2 3 3 3 5 2 1 2 5 6 7 3 1 1 2 4 4 1 1 O O O O O O O P O O H H O P P O O O P P -10.144 2.00 17 A 17.00 13.56 12.41 9.07 8.65 8.45 5.51 5.19 3.48 2.88 2.78 1.55 1.40 1 1 1 2 1 1 2 2 1 1 1 1 3 P:z P:x P:z P:y P:x P:z S P:z P:y P:x P:x P:y P:y -9.150 -9.150 -9.150 -5.470 -9.150 -9.150 -25.716 -5.470 -9.150 -9.150 -9.150 -9.150 3.348 1.33 1.33 1.33 1.00 1.33 1.33 2.00 1.00 1.33 1.33 1.33 1.33 0.00 4 5 2 1 4 3 4 1 5 2 3 2 1 O O O P O O O P O O O O P -9.831 2.00 18 A 23.93 16.99 10.20 6.88 5.85 5.78 4.15 3.59 3.54 3.00 2.26 1.98 1.88 1.52 1.12 1.12 1 1 1 1 1 1 2 2 2 1 2 1 1 2 1 1 P:x P:y P:z P:y P:x P:x P:x S S P:z P:z P:y P:z P:y S S -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -5.470 -25.716 -25.716 -9.150 -5.470 -9.150 -9.150 -5.470 -6.607 -6.607 1.33 1.33 1.33 1.33 1.33 1.33 1.00 2.00 2.00 1.33 1.00 1.33 1.33 1.00 1.00 1.00 5 2 2 5 2 3 1 2 5 3 1 3 5 1 6 7 O O O O O O P O O O P O O P H H -8.862 2.00 19 A 25.63 10.69 8.44 8.12 6.90 4.83 4.55 4.50 3.65 3.56 2.39 1.85 1.81 1.53 1.27 1.22 1.02 1.02 1 1 1 1 1 1 1 1 1 2 2 2 3 3 2 1 1 1 P:z P:x P:z P:y P:y P:x P:z P:y P:x S S P:x P:z P:x P:z P:z S S -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -25.716 -25.716 -5.470 3.348 3.348 -5.470 -9.150 -6.607 -6.607 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 2.00 2.00 1.00 0.00 0.00 1.00 1.33 1.00 1.00 4 3 2 3 4 4 3 5 5 4 3 1 1 1 1 5 6 7 O O O O O O O O O O O P P P P O H H -8.307 2.00 20 A 35.75 17.66 14.63 9.07 6.74 4.07 2.34 1.43 1.09 1 1 1 1 1 1 1 1 1 P:y P:y P:x P:z P:x P:z D:xy P:y D:x2-y2 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 11.633 -9.150 11.633 1.33 1.33 1.33 1.33 1.33 1.33 0.00 1.33 0.00 5 2 2 3 3 2 1 4 1 O O O O O O P O P -7.754 2.00 21 A 19.97 16.97 16.20 15.21 7.50 4.24 3.51 2.64 2.29 2.01 1.45 1.25 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:y P:x P:x P:z P:x P:y P:z P:z D:xy P:y D:z2 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 11.633 -9.150 11.633 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.00 1.33 0.00 2 5 5 2 4 4 3 4 5 3 1 3 1 O O O O O O O O O O P O P -7.318 2.00 22 A 33.60 28.63 6.51 6.17 4.53 4.21 3.91 1.65 1.63 1.60 1.60 1.23 1.07 1 1 1 1 1 1 1 1 1 1 2 1 1 P:y P:y P:z P:x D:xz P:x P:y D:x2-y2 P:x P:z P:y D:yz P:z -9.150 -9.150 -9.150 -9.150 11.633 -9.150 -9.150 11.633 -9.150 -9.150 -5.470 11.633 -9.150 1.33 1.33 1.33 1.33 0.00 1.33 1.33 0.00 1.33 1.33 1.00 0.00 1.33 4 3 3 4 1 5 2 1 3 4 1 1 2 O O O O P O O P O O P P O -6.544 2.00 23 A 34.38 18.63 14.27 11.84 6.19 4.63 4.31 1.74 1 1 1 1 1 1 1 1 P:x P:z P:y P:y P:z P:y P:x D:z2 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 11.633 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.00 4 4 5 4 2 2 2 1 O O O O O O O P -6.416 2.00 24 A 37.33 20.14 13.18 8.11 5.59 4.08 3.16 1.84 1.80 1.41 1.16 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:y P:y P:y P:x P:x D:x2-y2 P:z P:x P:y -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 11.633 -9.150 -9.150 -9.150 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.00 1.33 1.33 1.33 3 3 3 5 2 2 4 1 4 5 4 O O O O O O O P O O O -6.155 2.00 25 A 27.34 27.21 18.95 15.88 1.56 1.52 1.21 1.18 1.05 1 1 1 1 1 1 1 1 1 P:z P:y P:y P:x P:x P:z D:yz P:x D:xy -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 11.633 -9.150 11.633 1.33 1.33 1.33 1.33 1.33 1.33 0.00 1.33 0.00 3 4 3 4 3 4 1 5 1 O O O O O O P O P 0.542 0.00 26 A 32.56 32.55 28.15 28.15 -9.84 -5.25 -3.37 -1.51 -1.51 -1.45 -1.31 -1.12 2 2 1 1 4 3 3 3 3 3 2 2 S S S S S P:z P:y S S S P:z P:y 3.434 3.434 -6.607 -6.607 4.111 3.348 3.348 22.754 22.754 -14.507 11.126 -5.470 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 2.00 0.00 1.00 6 7 6 7 1 1 1 2 5 1 5 1 H H H H P P P O O P O P 1.872 0.00 27 A 27.72 27.70 17.70 17.68 2.56 -2.02 1.97 1.61 1.51 -1.46 1.25 -1.15 1.08 -1.03 -1.02 1 1 2 2 1 2 3 1 1 2 1 2 3 3 3 S S S S P:z P:z P:x P:x P:z P:x P:x P:y P:z S S -6.607 -6.607 3.434 3.434 11.693 11.126 3.348 11.693 -9.150 11.126 -9.150 11.126 3.348 22.754 22.754 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 1.33 0.00 0.00 0.00 0.00 7 6 7 6 7 5 1 6 5 2 2 2 1 2 5 H H H H H O P H O O O O P O O 2.700 0.00 28 A 39.42 28.72 16.28 12.51 6.22 3.96 -3.95 -3.72 2.95 -2.83 -2.57 -2.16 -2.09 1.66 -1.53 -1.53 1.18 1.11 1.09 3 3 2 3 2 4 2 3 1 2 2 2 3 1 1 1 2 1 1 P:y P:z P:y S P:z S P:z S P:z P:y P:y P:y S P:y S S S P:z P:x 3.348 3.348 -5.470 -14.507 -5.470 4.111 11.126 22.754 -9.150 11.126 11.126 11.126 22.754 -9.150 -6.607 -6.607 -25.716 11.693 -9.150 0.00 0.00 1.00 2.00 1.00 0.00 0.00 0.00 1.33 0.00 0.00 0.00 0.00 1.33 1.00 1.00 2.00 0.00 1.33 1 1 1 1 1 1 3 4 3 2 5 4 3 2 7 6 4 7 3 P P P P P P O O O O O O O O H H O H O 3.185 0.00 29 A 43.29 27.57 21.24 11.87 7.04 6.48 -3.43 -3.06 -2.09 -2.03 -1.92 -1.59 -1.54 -1.32 -1.24 -1.20 1.04 3 3 3 2 2 2 2 2 3 2 2 3 2 2 2 2 1 P:x P:z P:y P:x P:z P:y P:x P:z S P:x P:x S P:z P:y P:z P:x P:y 3.348 3.348 3.348 -5.470 -5.470 -5.470 11.126 11.126 22.754 11.126 11.126 22.754 11.126 11.126 11.126 11.126 -9.150 0.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 1 1 1 1 1 1 2 5 3 4 3 4 2 4 3 5 4 P P P P P P O O O O O O O O O O O 3.678 0.00 30 A 34.15 25.08 18.54 13.59 11.79 9.59 9.51 8.59 -7.40 -7.30 -5.51 -4.40 -4.20 -3.29 -2.39 -2.33 2.02 -1.99 1.86 -1.81 -1.51 1.45 1.35 -1.27 1.15 -1.14 1.13 1.12 1.00 3 2 3 2 3 1 1 2 2 2 2 2 2 2 2 2 1 2 1 2 2 1 1 1 3 2 3 1 1 P:x P:x P:z P:z P:y S S P:y S S P:z P:x P:z P:x P:z P:y P:x P:y P:x P:z P:y P:z P:z P:z S P:y S P:z P:z 3.348 -5.470 3.348 -5.470 3.348 -6.607 -6.607 -5.470 3.434 3.434 11.126 11.126 11.126 11.126 11.126 11.126 -9.150 11.126 -9.150 11.126 11.126 -9.150 -9.150 11.693 44.056 11.126 44.056 -9.150 -9.150 0.00 1.00 0.00 1.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 1.33 0.00 0.00 1.33 1.33 0.00 0.00 0.00 0.00 1.33 1.33 1 1 1 1 1 6 7 1 6 7 2 4 5 3 4 5 3 2 4 3 4 5 2 7 7 3 6 3 4 P P P P P H H P H H O O O O O O O O O O O O O H H O H O O 4.103 0.00 31 A 78.38 16.19 -14.79 11.83 7.67 7.54 6.95 -4.98 4.87 -4.56 -4.17 -4.00 3.92 -3.60 3.55 -3.28 -3.24 3.14 2.83 -2.76 -2.64 -2.63 2.59 -2.55 -2.53 2.17 2.12 1.58 1.57 -1.50 -1.44 1.27 1.25 1.02 3 2 4 2 1 1 1 2 3 2 2 3 1 2 1 2 2 1 3 5 1 1 1 3 3 2 2 2 1 2 2 2 2 1 S P:z S P:y P:x P:y P:y P:x P:y P:y P:y S P:z P:z P:x P:x P:z P:z P:z S S S P:x S S S S S P:z P:y P:x S S D:yz -14.507 -5.470 4.111 -5.470 -9.150 -9.150 -9.150 11.126 3.348 11.126 11.126 22.754 -9.150 11.126 -9.150 11.126 11.126 -9.150 3.348 39.975 -6.607 -6.607 -9.150 22.754 22.754 3.434 3.434 -25.716 -9.150 11.126 11.126 -25.716 -25.716 11.633 2.00 1.00 0.00 1.00 1.33 1.33 1.33 0.00 0.00 0.00 0.00 0.00 1.33 0.00 1.33 0.00 0.00 1.33 0.00 0.00 1.00 1.00 1.33 0.00 0.00 0.00 0.00 2.00 1.33 0.00 0.00 2.00 2.00 0.00 1 1 1 1 5 2 3 5 1 2 3 3 5 5 3 2 4 4 1 1 6 7 2 2 5 6 7 3 2 4 3 2 5 1 P P P P O O O O P O O O O O O O O O P P H H O O O H H O O O O O O P 4.765 0.00 32 A 20.60 18.52 11.35 9.97 7.29 6.63 5.20 2.99 2.98 2.56 -1.96 1.89 1.80 -1.80 1.71 1.58 1.56 -1.54 -1.51 1.09 1.07 1.07 1.06 1.02 2 3 2 3 2 3 1 1 1 1 2 1 1 2 1 1 1 3 3 2 2 1 1 1 P:x P:x P:z P:z P:y P:y P:y P:x P:x P:x P:x D:x2-y2 D:xy P:y P:z P:z P:y S S S S P:z P:y P:y -5.470 3.348 -5.470 3.348 -5.470 3.348 -9.150 -9.150 -9.150 -9.150 11.126 11.633 11.633 11.126 -9.150 -9.150 -9.150 22.754 22.754 -25.716 -25.716 -9.150 -9.150 -9.150 1.00 0.00 1.00 0.00 1.00 0.00 1.33 1.33 1.33 1.33 0.00 0.00 0.00 0.00 1.33 1.33 1.33 0.00 0.00 2.00 2.00 1.33 1.33 1.33 1 1 1 1 1 1 2 3 4 5 5 1 1 2 4 3 5 5 2 5 2 5 4 3 P P P P P P O O O O O P P O O O O O O O O O O O 4.897 0.00 33 A 29.02 25.71 6.71 6.32 4.70 4.19 3.06 2.87 2.44 2.42 2.28 2.25 -2.16 1.96 1.90 1.73 1.70 1.66 -1.33 1.29 -1.13 1.12 -1.04 -1.04 3 2 3 1 2 1 1 1 1 4 3 1 3 1 1 1 1 3 2 2 2 1 2 2 P:y P:y P:z D:xz P:x P:z P:x D:xy P:x S S P:y S P:z P:x S S P:x P:z P:z S P:z S P:x 3.348 -5.470 3.348 11.633 -5.470 -9.150 -9.150 11.633 -9.150 4.111 -14.507 -9.150 22.754 -9.150 -9.150 -6.607 -6.607 3.348 11.126 -5.470 3.434 -9.150 3.434 11.126 0.00 1.00 0.00 0.00 1.00 1.33 1.33 0.00 1.33 0.00 2.00 1.33 0.00 1.33 1.33 1.00 1.00 0.00 0.00 1.00 0.00 1.33 0.00 0.00 1 1 1 1 1 3 4 1 5 1 1 4 3 2 3 7 6 1 4 1 7 4 6 3 P P P P P O O P O P P O O O O H H P O P H O H O 5.206 0.00 34 A 15.06 14.92 14.55 9.42 7.72 5.96 5.64 4.50 4.34 -4.23 3.26 3.15 -3.09 3.08 2.64 2.28 1.80 1.71 1.60 1.58 -1.38 -1.36 1.21 2 2 2 3 2 3 1 1 3 2 1 1 3 1 1 1 1 1 1 1 4 2 2 S S P:z P:z P:x S P:z D:yz P:x P:z P:y P:y S D:z2 D:xy P:z D:z2 P:x S S S P:y S 3.434 3.434 -5.470 3.348 -5.470 -14.507 -9.150 11.633 3.348 11.126 -9.150 -9.150 22.754 11.633 11.633 11.693 30.296 11.693 -6.607 -6.607 4.111 11.126 -25.716 0.00 0.00 1.00 0.00 1.00 2.00 1.33 0.00 0.00 0.00 1.33 1.33 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 2.00 6 7 1 1 1 1 4 1 1 4 3 4 4 1 1 7 5 6 7 6 1 4 4 H H P P P P O P P O O O O P P H O H H H P O O Mar22-2023 20:00:28 Nodes: 1 Procs: 1 Mar22-2023 20:00:28 Nodes: 1 Procs: 1 0 Mar22-2023 20:00:28 Nodes: 1 Procs: 1 Mar22-2023 20:00:29 Nodes: 1 Procs: 1 Phosphorus (TZP) 0 Mar22-2023 20:00:30 Nodes: 1 Procs: 1 Mar22-2023 20:00:30 Nodes: 1 Procs: 1 Oxygen (TZP) 0 Mar22-2023 20:00:31 Nodes: 1 Procs: 28 *** (NO TITLE) *** -1