ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar07-2023 14:20:19 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP 31.9988 AuxInfo=1/0/N:1;5/rA:6nOHHHOH/rB:s1;;s1;s3;s5;/rC:-.4934,1.7222,2.2223;-.9823,1.1086,1.6143;-1.5762,-.0721,-.3028;-.6062,2.5969,1.8051;-1.8394,-.1416,.6356;-2.7976,.0482,.6154; PW92 == Not Default == 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 Mar07-2023 14:20:18 1 1 Oxygen TZP 1s t21.H ADF 2019 Mar07-2023 14:20:17 1 1 Hydrogen TZP 1 1 -1.06455695 0.00089335 0.00100000 T 0.00029815 0.00066667 T 0.00089335 0.00029815 0.00139695 0.01000000 T 0.00067182 0.00666667 T Cartesian 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; 2 2 CONVERGED -1.06455822 0.00054002 0.00100000 T 0.00017261 0.00066667 T 0.00054002 0.00017261 0.00331547 0.01000000 T 0.00164259 0.00666667 T NOSYM 0 O H H H O H 15.99491400 1.00782500 1.00782500 1.00782500 15.99491400 1.00782500 1.000000 298.150000 8.7095 259.6261 260.2072 1 NOSYM 298.15 36.674 21.003 6.734 64.412 0.889 0.889 28.930 30.707 2.981 2.981 7.708 13.670 55.01 12.25 70.33 1.201983 -92.321 211.493 237.736 260.496 411.411 717.059 1556.228 1598.684 3325.076 3643.628 3704.695 3722.788 O H H H O H -0.052 0.010 0.034 0.027 -0.004 -0.016 -0.329 0.238 -0.106 0.672 -0.114 -0.427 0.030 -0.005 -0.023 -0.017 -0.195 0.365 0.220 0.304 0.252 0.233 0.276 0.305 -0.155 -0.072 -0.215 0.169 0.275 0.199 -0.223 -0.325 -0.253 -0.188 -0.151 -0.275 -0.006 0.009 -0.011 0.058 -0.197 0.138 0.142 0.659 0.098 -0.163 -0.108 -0.217 -0.004 -0.069 0.006 0.126 0.603 0.064 -0.022 0.005 0.017 0.237 -0.019 -0.168 -0.370 -0.487 -0.169 -0.082 0.030 0.088 0.027 -0.012 -0.024 0.138 0.589 0.359 0.023 0.022 0.033 0.193 -0.455 0.373 -0.068 -0.245 -0.057 -0.390 -0.290 -0.520 -0.003 0.052 -0.019 -0.049 -0.187 -0.013 -0.025 0.004 0.014 0.795 -0.130 -0.513 0.108 0.153 0.068 -0.022 0.011 0.028 -0.027 0.005 0.019 -0.059 -0.173 -0.108 -0.009 0.006 -0.016 0.047 -0.168 0.124 0.637 -0.137 0.172 0.104 0.080 0.140 -0.039 0.012 -0.054 -0.025 -0.069 0.673 -0.031 0.018 -0.053 0.181 -0.567 0.439 -0.197 0.026 -0.055 0.325 0.251 0.444 0.011 -0.000 0.014 0.005 0.010 -0.203 -0.031 -0.034 -0.039 0.481 0.637 0.587 -0.005 0.000 0.032 -0.005 -0.110 0.022 -0.001 0.001 -0.001 0.031 -0.003 0.005 -0.001 0.000 -0.002 0.020 0.025 0.024 0.231 0.039 -0.667 0.003 -0.033 0.014 0.029 -0.011 0.040 -0.691 0.130 0.028 -0.003 0.059 -0.021 -0.052 -0.035 -0.073 -0.008 -0.001 0.022 0.102 -0.902 0.402 -0.001 0.000 -0.001 0.022 -0.004 -0.001 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.190 -0.049 0.676 0.000 0.001 -0.000 0.056 -0.006 -0.042 -0.693 0.138 -0.015 -92.320543 211.493300 237.735553 260.495853 411.411430 717.059147 1556.227602 1598.684157 3325.076336 3643.627927 3704.695062 3722.787565 1099.600213 387.567498 2540.363012 79.947066 2370.661818 656.953294 479.364365 89.321944 1136.126122 36.533967 102.592097 161.014219 -25.445514 20.545752 151.379820 5.220131 244.469131 118.077607 186.989375 35.793067 946.904621 33.366367 95.267429 150.248642 -92.321 141.657 -0.143 0.029 0.071 25.729 0.00166493 2.192423 1.000000 298.150000 8.7095 259.6261 260.2072 1 NOSYM 298.15 36.674 21.003 9.515 67.193 0.889 0.889 29.545 31.323 2.981 2.981 9.620 15.581 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; 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 -25.594 -24.665 -13.209 -12.597 -9.906 -9.100 -7.588 -6.939 -0.604 0.634 1.631 3.053 6.067 6.293 6.615 6.949 8.514 10.052 A A A A A A A A A A A A A A A A A A 0.00000000002227 0.00000428601295 0.00001860545396 1 2 3 4 5 6 O H H H O H -0.7588 0.3749 0.3897 0.3367 -0.7317 0.3892 1.8466 0.4886 0.5329 0.5725 1.8777 0.5333 4.8798 0.1365 0.0774 0.0908 4.8189 0.0775 0.0323 0.0000 0.0000 0.0000 0.0350 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 -0.281264 0.063795 0.132140 0.103351 -0.150106 0.132084 -0.758211 0.301693 0.390369 0.374196 -0.697711 0.389664 -0.682911 0.294914 0.310259 0.317400 -0.538915 0.299254 -2.75053942 0.43396431 -4.05114117 4.91584549 8.96421892 -2.64573623 1.26649147 2.04865276 -3.10508616 -11.01287168 -14.0389 23.6072 -12.8785 -25.0654 -0.5925 -28.9681 Mar07-2023 14:20:17 Nodes: 1 Procs: 1 Mar07-2023 14:20:17 Nodes: 1 Procs: 1 0 Mar07-2023 14:20:18 Nodes: 1 Procs: 1 Mar07-2023 14:20:18 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar07-2023 14:20:19 Nodes: 1 Procs: 24 *** (NO TITLE) *** 0 -1.06455695 -1.06455822 GEOMETRY CONVERGED