ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Feb09-2023 15:30:46 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP 15.9994 AuxInfo=1/0/N:1/CRV:1.3/rA:4nO3HHH/rB:s1;s1;s1;/rC:1.0996,1.6298,.0828;1.2499,2.3165,.7366;.6489,2.0048,-.6773;1.2427,.691,.2232; 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 Feb09-2023 15:30:45 1 1 Oxygen TZP 1s t21.H ADF 2019 Feb09-2023 15:30:44 1 1 Hydrogen TZP 1 1 -0.46353757 0.04150660 0.00100000 F 0.02278013 0.00066667 F 0.04150660 0.02278013 0.03696551 0.01000000 F 0.01918579 0.00666667 F Cartesian 15.9994 AuxInfo=1/0/N:1/CRV:1.3/rA:4nO3HHH/rB:s1;s1;s1;/rC:1.1289,1.6473,.066;1.2545,2.3156,.7736;.6264,1.9915,-.7041;1.2313,.6877,.2298; 2 2 -0.46658249 0.02934237 0.00100000 F 0.01184537 0.00066667 F 0.02934237 0.01184537 0.04440527 0.01000000 F 0.01814099 0.00666667 F Cartesian 15.9994 AuxInfo=1/0/N:1/CRV:1.3/rA:4nO3HHH/rB:s1;s1;s1;/rC:1.1733,1.661,.0438;1.2442,2.305,.7874;.6111,1.9788,-.7021;1.2124,.6973,.2362; 3 3 -0.46835704 0.02141992 0.00100000 F 0.01116216 0.00066667 F 0.02141992 0.01116216 0.09628151 0.01000000 F 0.03895267 0.00666667 F Cartesian 15.9994 AuxInfo=1/0/N:1/CRV:1.3/rA:4nO3HHH/rB:s1;s1;s1;/rC:1.2696,1.6818,-.002;1.212,2.277,.7933;.5885,1.9563,-.6738;1.1711,.727,.2477; 4 4 -0.47185201 0.01371458 0.00100000 F 0.00843128 0.00066667 F 0.01371458 0.00843128 0.18876256 0.01000000 F 0.09332336 0.00666667 F Cartesian 15.9994 AuxInfo=1/0/N:1/CRV:1.3/rA:4nO3HHH/rB:s1;s1;s1;/rC:1.4583,1.7026,-.0866;1.1168,2.1901,.7267;.5806,1.9142,-.5352;1.0854,.8352,.2605; 5 5 -0.45436794 0.11991161 0.00100000 F 0.04705988 0.00066667 F 0.11991161 0.04705988 0.03657876 0.01000000 F 0.02056663 0.00666667 F Cartesian 15.9994 AuxInfo=1/0/N:1/CRV:1.3/rA:4nO3HHH/rB:s1;s1;s1;/rC:1.424,1.7015,-.072;1.1388,2.2098,.7494;.5775,1.9212,-.5718;1.1008,.8096,.2597; 6 6 -0.46289062 0.09379388 0.00100000 F 0.03498017 0.00066667 F 0.09379388 0.03498017 0.03802466 0.01000000 F 0.01909942 0.00666667 F Cartesian 15.9994 AuxInfo=1/0/N:1/CRV:1.3/rA:4nO3HHH/rB:s1;s1;s1;/rC:1.3859,1.7003,-.0557;1.1605,2.2253,.7667;.5784,1.9265,-.6034;1.1163,.79,.2578; 7 7 -0.46847942 0.05923187 0.00100000 F 0.02172533 0.00066667 F 0.05923187 0.02172533 0.03755421 0.01000000 F 0.01787717 0.00666667 F Cartesian 15.9994 AuxInfo=1/0/N:1/CRV:1.3/rA:4nO3HHH/rB:s1;s1;s1;/rC:1.3484,1.6971,-.0392;1.1796,2.2405,.7794;.5809,1.9333,-.6301;1.1322,.7711,.2553; 8 8 -0.47142783 0.02938730 0.00100000 F 0.01066321 0.00066667 F 0.02938730 0.01066321 0.03734166 0.01000000 F 0.01699035 0.00666667 F Cartesian 15.9994 AuxInfo=1/0/N:1/CRV:1.3/rA:4nO3HHH/rB:s1;s1;s1;/rC:1.311,1.6921,-.0223;1.1967,2.2555,.7879;.5849,1.9414,-.6524;1.1484,.7532,.2522; 9 9 -0.47243585 0.00757615 0.00100000 F 0.00363843 0.00066667 F 0.00757615 0.00363843 0.00779215 0.01000000 T 0.00320627 0.00666667 T Cartesian 15.9994 AuxInfo=1/0/N:1/CRV:1.3/rA:4nO3HHH/rB:s1;s1;s1;/rC:1.3033,1.6914,-.0188;1.2002,2.2576,.7891;.5862,1.9423,-.6563;1.1514,.7509,.2514; 10 10 -0.47247824 0.00390902 0.00100000 F 0.00236239 0.00066667 F 0.00390902 0.00236239 0.00228712 0.01000000 T 0.00137732 0.00666667 T Cartesian 15.9994 AuxInfo=1/0/N:1/CRV:1.3/rA:4nO3HHH/rB:s1;s1;s1;/rC:1.3046,1.6923,-.0195;1.1993,2.2557,.7876;.5869,1.941,-.654;1.1503,.753,.2512; 11 11 -0.47248065 0.00114412 0.00100000 F 0.00066025 0.00066667 T 0.00114412 0.00066025 0.00138486 0.01000000 T 0.00070824 0.00666667 T Cartesian 15.9994 AuxInfo=1/0/N:1/CRV:1.3/rA:4nO3HHH/rB:s1;s1;s1;/rC:1.3055,1.6925,-.0198;1.1986,2.2551,.7867;.5872,1.9405,-.6526;1.1497,.7539,.251; 12 12 CONVERGED -0.47247479 0.00016944 0.00100000 T 0.00007347 0.00066667 T 0.00016944 0.00007347 0.00029837 0.01000000 T 0.00012971 0.00666667 T NOSYM 1 O H H H 15.99491400 1.00782500 1.00782500 1.00782500 27.42 9.39 38.49 0.907841 901.326 1566.477 1570.036 3491.263 3556.235 3559.126 O H H H -0.092 -0.012 0.041 0.533 0.199 -0.074 0.399 0.131 -0.392 0.525 -0.137 -0.191 0.025 -0.010 0.053 -0.048 0.518 -0.336 -0.163 -0.186 0.176 -0.185 -0.179 -0.674 -0.003 0.058 0.012 0.371 -0.264 0.273 0.004 -0.699 -0.290 -0.334 0.047 -0.170 0.030 0.005 -0.015 -0.029 0.343 0.468 -0.380 0.149 -0.381 -0.060 -0.570 0.150 -0.005 0.070 0.010 0.060 -0.342 -0.500 0.133 -0.036 0.122 -0.116 -0.729 0.213 0.030 -0.007 0.063 0.059 -0.313 -0.433 -0.583 0.207 -0.519 0.041 0.223 -0.053 901.325917 1566.477157 1570.036192 3491.263352 3556.234919 3559.125828 2131.844255 311.263757 306.613655 71.563921 508.552708 507.398032 481.632076 122.216739 120.664419 62.626019 453.319586 452.657991 1.000000 298.150000 5.7592 5.7662 9.1514 1 NOSYM 298.15 34.771 13.483 0.157 48.410 0.889 0.889 20.974 22.751 2.981 2.981 0.616 6.578 15.9994 AuxInfo=1/0/N:1/CRV:1.3/rA:4nO3HHH/rB:s1;s1;s1;/rC:1.3055,1.6925,-.0198;1.1986,2.2551,.7867;.5872,1.9405,-.6526;1.1497,.7539,.251; 1 2 3 4 5 6 7 8 9 10 11 12 13 14 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 -29.798 -16.398 -16.390 -11.745 -1.342 1.012 1.014 4.812 4.818 5.057 7.863 10.802 10.809 12.535 A A A A A A A A A A A A A A 0.00000000001124 0.00000333633145 0.00001506980030 1 2 3 4 O H H H -0.3528 0.4508 0.4510 0.4510 1.8746 0.4978 0.4976 0.4976 4.4462 0.0514 0.0514 0.0514 0.0320 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 O H H H 0.249455 0.250237 0.250092 0.250217 -0.390101 0.463422 0.463362 0.463317 -0.172662 0.402723 0.360404 0.409535 4.08715008 7.84502303 0.89443563 8.89096154 -4.49161780 6.95553592 2.57079332 9.65406976 1.85381192 -5.16245196 -10.2801 7.3489 1.8990 -7.8766 -3.9479 -12.8567 Feb09-2023 15:30:44 Nodes: 1 Procs: 1 Feb09-2023 15:30:44 Nodes: 1 Procs: 1 0 Feb09-2023 15:30:45 Nodes: 1 Procs: 1 Feb09-2023 15:30:45 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Feb09-2023 15:30:46 Nodes: 1 Procs: 28 *** (NO TITLE) *** 1 -0.46353757 -0.46658249 -0.46835704 -0.47185201 -0.45436794 -0.46289062 -0.46847942 -0.47142783 -0.47243585 -0.47247824 -0.47248065 -0.47247479 GEOMETRY CONVERGED