ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar05-2024 05:30:39 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 138.9192 AuxInfo=1/0/N:1,2,4,5,3/E:(2,3,4)/CRV:1.4,5.1/rA:8nAs4OO1OOHHH/rB:s1;s1;s1;s1;s2;s4;s5;/rC:-.2763,.1855,.9208;.3989,1.5295,1.4882;.6168,-.8397,.32;-1.0079,-.3898,2.2289;-1.4158,.7834,-.0541;.9124,1.9967,.795;-1.6949,.2193,2.5745;-1.7557,.0877,-.657; 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.As ADF 2019 Mar05-2024 05:30:37 1 1 Arsenic TZP 3p t21.O ADF 2019 Mar05-2024 05:30:38 1 1 Oxygen TZP 1s t21.H ADF 2019 Mar05-2024 05:30:36 1 1 Hydrogen TZP 1 1 -1.46956347 0.27962949 0.00100000 F 0.11953165 0.00066667 F 0.27962949 0.11953165 0.16706696 0.01000000 F 0.07803425 0.00666667 F Cartesian 138.9192 AuxInfo=1/0/N:1,2,4,5,3/E:(2,3,4)/CRV:1.4,5.1/rA:8nAs4OO1OOHHH/rB:s1;s1;s1;s1;s2;s4;s5;/rC:-.2665,.1704,.9152;.4617,1.6333,1.5005;.7495,-1.0067,.2587;-1.0634,-.4169,2.3385;-1.4907,.7962,-.1499;.984,2.1035,.8177;-1.7534,.1862,2.6861;-1.8437,.1068,-.7505; 2 2 -1.54207282 0.06480577 0.00100000 F 0.02624278 0.00066667 F 0.06480577 0.02624278 0.01288412 0.01000000 F 0.00848651 0.00666667 F Cartesian 138.9192 AuxInfo=1/0/N:1,2,4,5,3/E:(2,3,4)/CRV:1.4,5.1/rA:8nAs4OO1OOHHH/rB:s1;s1;s1;s1;s2;s4;s5;/rC:-.2616,.162,.907;.4599,1.6398,1.5134;.7402,-.9986,.2685;-1.0574,-.4294,2.3492;-1.5022,.8063,-.1606;.9815,2.0948,.8174;-1.7409,.1953,2.6769;-1.8419,.1026,-.7554; 3 3 -1.54494355 0.03116849 0.00100000 F 0.01282113 0.00066667 F 0.03116849 0.01282113 0.02250807 0.01000000 F 0.01045951 0.00666667 F Cartesian 138.9192 AuxInfo=1/0/N:1,2,4,5,3/E:(2,3,4)/CRV:1.4,5.1/rA:8nAs4OO1OOHHH/rB:s1;s1;s1;s1;s2;s4;s5;/rC:-.2539,.1517,.9011;.4537,1.6463,1.527;.7328,-.992,.2708;-1.0558,-.4422,2.3571;-1.5114,.82,-.1591;.9696,2.0798,.8118;-1.7279,.2106,2.6543;-1.8295,.0987,-.7468; 4 4 -1.54595460 0.00382802 0.00100000 F 0.00170847 0.00066667 F 0.00382802 0.00170847 0.00949286 0.01000000 T 0.00399565 0.00666667 T Cartesian 138.9192 AuxInfo=1/0/N:1,2,4,5,3/E:(2,3,4)/CRV:1.4,5.1/rA:8nAs4OO1OOHHH/rB:s1;s1;s1;s1;s2;s4;s5;/rC:-.2517,.1502,.9031;.4522,1.6486,1.5297;.7353,-.9933,.2641;-1.0588,-.4442,2.3581;-1.5143,.8216,-.1515;.9666,2.0759,.809;-1.7282,.2164,2.6449;-1.8238,.0975,-.7411; 5 5 CONVERGED -1.54599137 0.00067156 0.00100000 T 0.00031971 0.00066667 T 0.00067156 0.00031971 0.00264020 0.01000000 T 0.00138764 0.00666667 T NOSYM 0 As O O O O H H H 74.92159600 15.99491400 15.99491400 15.99491400 15.99491400 1.00782500 1.00782500 1.00782500 1.000000 298.150000 474.9571 493.9535 516.8338 1 NOSYM 298.15 40.762 26.297 16.916 83.975 0.889 0.889 28.889 30.667 2.981 2.981 16.886 22.847 107.62 40.73 156.07 1.133329 -126.879 69.645 135.034 232.290 245.864 262.362 269.845 277.194 641.741 660.390 667.572 913.379 1019.793 1037.167 1044.601 3597.869 3602.273 3604.813 As O O O O H H H 0.001 -0.001 0.000 -0.006 0.014 -0.034 0.033 0.025 0.003 -0.015 0.001 -0.005 -0.011 0.005 0.019 0.601 -0.379 0.166 -0.320 -0.196 -0.265 -0.358 -0.105 0.336 -0.000 -0.000 -0.001 0.049 -0.022 0.004 0.007 0.011 -0.011 0.010 0.048 0.022 -0.055 -0.028 0.048 -0.068 0.035 -0.046 -0.544 -0.303 -0.463 0.439 0.134 -0.409 -0.003 -0.006 -0.002 0.026 -0.009 -0.030 0.022 -0.013 0.048 0.011 -0.025 -0.001 0.035 0.070 0.000 -0.554 0.333 -0.241 -0.294 -0.225 -0.251 -0.421 -0.035 0.367 0.020 -0.003 -0.017 0.229 -0.093 -0.041 0.218 0.120 0.075 -0.307 0.038 -0.182 -0.233 -0.090 0.222 -0.194 0.100 -0.229 0.354 0.554 0.177 -0.184 -0.062 0.162 0.009 0.002 0.007 0.051 -0.109 0.199 -0.037 0.086 -0.215 -0.030 0.201 0.079 0.022 -0.183 -0.125 -0.239 0.219 0.187 -0.141 0.210 -0.196 -0.356 -0.482 0.438 -0.145 -0.016 0.075 0.282 -0.113 -0.176 0.170 0.324 -0.044 0.056 -0.124 0.127 0.140 0.022 -0.238 0.133 -0.338 -0.419 0.110 -0.171 0.369 0.231 -0.006 -0.254 0.056 0.106 0.104 0.156 0.141 -0.117 -0.283 -0.068 -0.109 -0.145 -0.281 -0.180 0.017 -0.234 -0.069 -0.056 0.081 -0.311 -0.226 -0.421 -0.047 0.172 -0.487 0.159 -0.060 0.123 -0.105 0.216 -0.167 0.247 -0.024 -0.109 0.364 0.252 -0.118 -0.032 -0.173 -0.139 -0.129 0.250 0.023 0.384 0.094 -0.378 0.183 -0.164 -0.336 0.099 0.096 -0.064 0.031 0.130 0.256 0.107 0.095 -0.112 -0.065 -0.143 -0.118 0.266 -0.513 0.261 -0.439 0.098 0.138 -0.000 -0.099 0.018 0.091 -0.304 0.046 -0.308 0.111 0.079 0.134 -0.304 -0.622 -0.253 -0.046 0.051 0.032 0.106 0.081 -0.177 -0.260 0.146 -0.213 -0.227 -0.378 -0.037 0.069 -0.000 -0.093 -0.072 0.003 -0.132 0.075 0.128 -0.134 -0.122 -0.264 -0.127 0.012 -0.011 -0.005 -0.352 -0.258 0.622 0.126 -0.058 0.110 -0.081 -0.070 0.018 -0.273 -0.057 0.378 0.129 0.000 0.037 -0.114 0.133 0.073 -0.021 -0.037 -0.010 0.525 -0.601 -0.340 0.007 0.041 -0.042 0.023 0.000 0.028 -0.044 -0.076 -0.053 -0.096 -0.211 0.300 0.146 -0.129 0.116 0.007 -0.007 0.003 0.007 -0.007 -0.028 -0.003 0.009 -0.006 -0.019 0.047 -0.020 0.007 -0.030 -0.001 0.112 0.353 0.272 -0.213 -0.434 0.591 -0.290 0.274 -0.203 0.007 0.011 -0.000 -0.005 0.012 0.054 -0.004 -0.006 -0.003 0.003 0.005 -0.001 0.012 -0.052 -0.004 -0.188 -0.543 -0.425 -0.005 -0.011 0.015 -0.460 0.418 -0.311 -0.009 0.009 0.013 0.012 -0.011 -0.037 0.007 -0.012 -0.006 0.012 -0.048 0.016 0.013 -0.040 -0.007 0.155 0.395 0.317 0.173 0.354 -0.492 -0.348 0.346 -0.273 0.000 0.000 0.000 0.004 0.003 -0.006 -0.000 0.000 -0.000 -0.012 0.011 0.005 0.020 0.043 0.036 -0.067 -0.057 0.092 0.182 -0.176 -0.080 -0.310 -0.691 -0.580 0.000 -0.000 -0.000 0.019 0.016 -0.026 -0.000 -0.000 0.000 0.034 -0.033 -0.015 0.003 0.006 0.006 -0.309 -0.262 0.422 -0.545 0.527 0.242 -0.047 -0.104 -0.088 -0.000 0.000 -0.000 0.027 0.023 -0.036 0.000 -0.000 -0.000 -0.023 0.022 0.011 -0.005 -0.012 -0.010 -0.421 -0.357 0.577 0.370 -0.358 -0.165 0.083 0.187 0.156 -126.878669 69.644591 135.033811 232.289742 245.864183 262.362424 269.845403 277.194009 641.740641 660.390455 667.571792 913.378764 1019.792906 1037.167304 1044.600889 3597.868642 3602.272919 3604.813424 2808.490288 7918.559645 8059.661198 124.626620 386.957940 1009.355368 711.621256 457.197915 502.769778 1110.241947 1202.405605 763.785552 274.278963 438.980786 827.623966 242.514992 282.197066 104.094619 -89.318128 138.232976 272.795613 7.256362 23.847184 66.377945 48.132897 31.766265 80.873600 183.779256 201.199566 174.864004 70.110418 114.122795 216.701302 218.706639 254.804549 94.056571 -126.879 41.689 0.026 0.283 -0.099 88.459 0.00012473 1.896378 1.000000 298.150000 474.9571 493.9535 516.8338 1 NOSYM 298.15 40.762 26.297 22.093 89.152 0.889 0.889 29.484 31.261 2.981 2.981 18.866 24.828 138.9192 AuxInfo=1/0/N:1,2,4,5,3/E:(2,3,4)/CRV:1.4,5.1/rA:8nAs4OO1OOHHH/rB:s1;s1;s1;s1;s2;s4;s5;/rC:-.2517,.1502,.9031;.4522,1.6486,1.5297;.7353,-.9933,.2641;-1.0588,-.4442,2.3581;-1.5143,.8216,-.1515;.9666,2.0759,.809;-1.7282,.2164,2.6449;-1.8238,.0975,-.7411; 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 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 -13.112 -11.584 -10.786 -10.040 -9.623 -8.719 -8.602 -8.165 -7.426 -7.337 -2.494 -0.095 0.065 0.210 1.209 1.383 1.565 3.104 3.617 3.889 A A A A A A A A A A A A A A A A A A A A 0.00000000005266 0.00004160787110 0.00002748388421 1 2 3 4 5 6 7 8 As O O O O H H H 1.8796 -0.6865 -0.8569 -0.6989 -0.6799 0.3490 0.3467 0.3469 0.9671 1.9004 1.9707 1.9011 1.9006 0.5655 0.5675 0.5681 1.6078 4.7494 4.8510 4.7612 4.7424 0.0855 0.0859 0.0850 10.5455 0.0368 0.0352 0.0366 0.0369 0.0000 0.0000 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 8 As O O O O H H H 2.310019 -0.567622 -0.973226 -0.572469 -0.570251 0.125198 0.126326 0.122024 1.684239 -0.682685 -0.824670 -0.714895 -0.681700 0.397299 0.436172 0.386239 -0.672360 -0.326521 -0.139003 -0.121195 -0.256866 0.570359 0.409130 0.536455 -2.99767440 3.17473325 -0.64737625 4.41407736 3.92615428 5.54227354 -3.00439560 -3.53749816 2.78576067 -0.38865611 -34.7226 41.2876 -6.9094 -40.9782 -0.7459 -42.0686 Mar05-2024 05:30:36 Nodes: 1 Procs: 1 Mar05-2024 05:30:36 Nodes: 1 Procs: 1 0 Mar05-2024 05:30:36 Nodes: 1 Procs: 1 Mar05-2024 05:30:37 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Mar05-2024 05:30:37 Nodes: 1 Procs: 1 Mar05-2024 05:30:38 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar05-2024 05:30:39 Nodes: 1 Procs: 28 *** (NO TITLE) *** 0 -1.46956347 -1.54207282 -1.54494355 -1.54595460 -1.54599137 GEOMETRY CONVERGED