ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Sep07-2020 17:02:22 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.35 0.01 0.40 1 2 3 1 1.000 0.000 0.000 0.000 -6.493 2.471 41.409 11.031 S S S P S S P S 1 2 1 3 1.00 0.00 0.00 0.00 -6.4931 2.4706 11.0309 41.4090 1 H -0.0000 1.0000 0.0000 0.0000 0.0000 Sep07-2020 17:02:22 Nodes: 1 Procs: 1 Sep07-2020 17:02:22 Nodes: 1 Procs: 1 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Sep07-2020 17:02:23 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.44 0.02 0.50 1 2 3 1 2 3 1 2.000 0.000 0.000 4.000 0.000 0.000 0.000 -24.020 24.654 804.880 -9.089 9.585 104.336 29.005 S S S P P P D S P P S D P S 1 1 2 2 1 3 3 2.00 4.00 0.00 0.00 0.00 0.00 0.00 -24.0201 -9.0888 9.5852 24.6539 29.0045 104.3364 804.8804 1 O -0.0000 2.0000 4.0000 0.0000 0.0000 Sep07-2020 17:02:22 Nodes: 1 Procs: 1 Sep07-2020 17:02:22 Nodes: 1 Procs: 1 0 Sep07-2020 17:02:23 Nodes: 1 Procs: 1 Sep07-2020 17:02:23 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Sep07-2020 17:02:24 Hydrogen (TZP) kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.24 0.03 1.33 1 2 3 4 5 6 1 2 3 4 1 2 3 1 2 3 2.000 2.000 0.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 4.000 0.000 0.000 14.000 0.000 0.000 -78.652 -5.688 1.231 15.256 90.545 82874.614 -43.195 -0.500 20.662 126.921 -4.498 4.055 33.318 -33.668 62.370 473.510 S S S S S S P P P P D D D F F F S P F S D P S D S P D F S P F S 1 1 1 2 1 2 3 2 4 3 3 2 5 4 3 6 2.00 6.00 14.00 2.00 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -78.6522 -43.1946 -33.6680 -5.6882 -4.4976 -0.5002 1.2309 4.0549 15.2562 20.6620 33.3183 62.3697 90.5446 126.9207 473.5096 82874.6143 1 W -0.0000 4.0000 6.0000 4.0000 14.0000 Sep07-2020 17:02:22 Nodes: 1 Procs: 1 Sep07-2020 17:02:22 Nodes: 1 Procs: 1 0 Sep07-2020 17:02:23 Nodes: 1 Procs: 1 Sep07-2020 17:02:23 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Sep07-2020 17:02:24 Nodes: 1 Procs: 1 Sep07-2020 17:02:24 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Sep07-2020 17:02:27 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 479.67579999999987 AuxInfo=1/1/N:3;4;5;6;7;8;9;1;2/rA:10nWWOO1OO1O1O1O1H/rB:;s2;s1;s1s2;s1;s2;s1;s2;s3;/rC:-.2336,5.9254,2.5041;-.9087,3.4722,5.1306;-.1462,1.7479,4.7476;.5714,5.0983,1.1613;-.0448,4.839,4.1669;-1.9307,6.1663,2.0666;-.704,3.7698,6.8358;.5279,7.5071,2.7311;-2.6098,3.4763,4.7662;-.5988,1.27,4.0185;/R:/0/N:3,7,9,4,6,8,5,2,1/E:(2,3)(4,5,6)/CRV:2.1,3.1,4.1,5.1,6.1 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.W ADF 2019 Sep07-2020 17:02:24 1 1 Tungsten TZP 4d t21.O ADF 2019 Sep07-2020 17:02:23 1 1 Oxygen TZP 1s t21.H ADF 2019 Sep07-2020 17:02:22 1 1 Hydrogen TZP 1 1 -3.05790815 0.02131349 0.00100000 F 0.00771127 0.00066667 F 0.02131349 0.00771127 0.02477290 0.01000000 F 0.01142095 0.00666667 F Cartesian 479.67579999999987 AuxInfo=1/1/N:3;4;5;6;7;8;9;1;2/rA:10nWWOO1OO1O1O1O1H/rB:;s2;s1;s1s2;s1;s2;s1;s2;s3;/rC:-.2339,5.9225,2.504;-.9079,3.4721,5.1168;-.1496,1.7585,4.7528;.5744,5.116,1.1617;-.0576,4.8301,4.1465;-1.9212,6.1725,2.067;-.6924,3.7823,6.8124;.5229,7.4952,2.7528;-2.606,3.4659,4.7714;-.606,1.2572,4.0433;/R:/0/N:3,7,9,4,6,8,5,2,1/E:(2,3)(4,5,6)/CRV:2.1,3.1,4.1,5.1,6.1 2 2 -3.05883299 0.01142918 0.00100000 F 0.00455772 0.00066667 F 0.01142918 0.00455772 0.03536630 0.01000000 F 0.01491436 0.00666667 F Cartesian 479.67579999999987 AuxInfo=1/1/N:3;4;5;6;7;8;9;1;2/rA:10nWWOO1OO1O1O1O1H/rB:;s2;s1;s1s2;s1;s2;s1;s2;s3;/rC:-.2333,5.9262,2.5003;-.9094,3.4677,5.1052;-.1496,1.763,4.7628;.5769,5.1377,1.1487;-.0766,4.8188,4.1181;-1.9172,6.1947,2.0619;-.6805,3.7979,6.7963;.5305,7.4905,2.7787;-2.6117,3.4474,4.7781;-.6063,1.2285,4.0786;/R:/0/N:3,7,9,4,6,8,5,2,1/E:(2,3)(4,5,6)/CRV:2.1,3.1,4.1,5.1,6.1 3 3 -3.05931398 0.00624466 0.00100000 F 0.00236033 0.00066667 F 0.00624466 0.00236033 0.03775416 0.01000000 F 0.01724825 0.00666667 F Cartesian 479.67579999999987 AuxInfo=1/1/N:3;4;5;6;7;8;9;1;2/rA:10nWWOO1OO1O1O1O1H/rB:;s2;s1;s1s2;s1;s2;s1;s2;s3;/rC:-.2326,5.935,2.4929;-.9133,3.4609,5.0983;-.1501,1.7602,4.7755;.5806,5.1637,1.1306;-.0989,4.8055,4.0857;-1.9143,6.2233,2.0511;-.6681,3.8147,6.7834;.5418,7.4895,2.8057;-2.62,3.4278,4.7892;-.6023,1.1918,4.1164;/R:/0/N:3,7,9,4,6,8,5,2,1/E:(2,3)(4,5,6)/CRV:2.1,3.1,4.1,5.1,6.1 4 4 -3.05967559 0.00351057 0.00100000 F 0.00110109 0.00066667 F 0.00351057 0.00110109 0.03301617 0.01000000 F 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F 0.00276287 0.00080508 0.01386686 0.01000000 F 0.00740085 0.00666667 F Cartesian 479.67579999999987 AuxInfo=1/1/N:3;4;5;6;7;8;9;1;2/rA:10nWWOO1OO1O1O1O1H/rB:;s2;s1;s1s2;s1;s2;s1;s2;s3;/rC:-.2342,5.9557,2.4731;-.9243,3.4445,5.0971;-.1472,1.7417,4.8013;.5931,5.215,1.1009;-.1503,4.7715,4.0275;-1.903,6.287,2.0083;-.6446,3.8424,6.767;.5606,7.4864,2.8501;-2.638,3.3925,4.8331;-.5894,1.1357,4.1703;/R:/0/N:3,7,9,4,6,8,5,2,1/E:(2,3)(4,5,6)/CRV:2.1,3.1,4.1,5.1,6.1 7 7 -3.06024747 0.00208051 0.00100000 F 0.00066352 0.00066667 T 0.00208051 0.00066352 0.02465040 0.01000000 F 0.01305838 0.00666667 F Cartesian 479.67579999999987 AuxInfo=1/1/N:3;4;5;6;7;8;9;1;2/rA:10nWWOO1OO1O1O1O1H/rB:;s2;s1;s1s2;s1;s2;s1;s2;s3;/rC:-.2348,5.9615,2.4665;-.9254,3.4376,5.0941;-.1469,1.7321,4.8171;.5993,5.2396,1.089;-.1666,4.7519,4.0032;-1.898,6.3079,1.9934;-.6328,3.8568,6.7567;.5617,7.4837,2.8713;-2.6415,3.3791,4.8454;-.5922,1.1221,4.192;/R:/0/N:3,7,9,4,6,8,5,2,1/E:(2,3)(4,5,6)/CRV:2.1,3.1,4.1,5.1,6.1 8 8 -3.06037903 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0.00066667 T 0.00183315 0.00061342 0.01324380 0.01000000 F 0.00710102 0.00666667 F Cartesian 479.67579999999987 AuxInfo=1/1/N:3;4;5;6;7;8;9;1;2/rA:10nWWOO1OO1O1O1O1H/rB:;s2;s1;s1s2;s1;s2;s1;s2;s3;/rC:-.2301,5.9549,2.4673;-.9087,3.439,5.08;-.1811,1.7019,4.8571;.6201,5.313,1.0596;-.0971,4.6964,3.9565;-1.9106,6.2483,2.0197;-.62,3.8907,6.7343;.5078,7.4937,2.9189;-2.6228,3.424,4.8157;-.6346,1.1104,4.2196;/R:/0/N:3,7,9,4,6,8,5,2,1/E:(2,3)(4,5,6)/CRV:2.1,3.1,4.1,5.1,6.1 14 14 -3.06042532 0.00202914 0.00100000 F 0.00079691 0.00066667 F 0.00202914 0.00079691 0.02730502 0.01000000 F 0.01340175 0.00666667 F Cartesian 479.67579999999987 AuxInfo=1/1/N:3;4;5;6;7;8;9;1;2/rA:10nWWOO1OO1O1O1O1H/rB:;s2;s1;s1s2;s1;s2;s1;s2;s3;/rC:-.2308,5.9594,2.4629;-.9098,3.4338,5.0732;-.1832,1.6931,4.8767;.6199,5.3403,1.0454;-.1014,4.6734,3.9292;-1.9096,6.2659,2.0184;-.6158,3.9088,6.7201;.5101,7.4886,2.9413;-2.6249,3.4188,4.8149;-.6317,1.0902,4.2467;/R:/0/N:3,7,9,4,6,8,5,2,1/E:(2,3)(4,5,6)/CRV:2.1,3.1,4.1,5.1,6.1 15 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AuxInfo=1/1/N:3;4;5;6;7;8;9;1;2/rA:10nWWOO1OO1O1O1O1H/rB:;s2;s1;s1s2;s1;s2;s1;s2;s3;/rC:-.2314,5.9623,2.4586;-.909,3.4298,5.0683;-.1852,1.687,4.8901;.6243,5.3653,1.035;-.1054,4.6538,3.9066;-1.9089,6.2767,2.0157;-.608,3.9265,6.7076;.5089,7.4836,2.9619;-2.6256,3.4102,4.8157;-.6369,1.0772,4.2691;/R:/0/N:3,7,9,4,6,8,5,2,1/E:(2,3)(4,5,6)/CRV:2.1,3.1,4.1,5.1,6.1 17 17 -3.06054596 0.00046365 0.00100000 T 0.00013965 0.00066667 T 0.00046365 0.00013965 0.01279778 0.01000000 F 0.00656400 0.00666667 T Cartesian 479.67579999999987 AuxInfo=1/1/N:3;4;5;6;7;8;9;1;2/rA:10nWWOO1OO1O1O1O1H/rB:;s2;s1;s1s2;s1;s2;s1;s2;s3;/rC:-.2312,5.9609,2.4597;-.9083,3.4318,5.0723;-.1844,1.6907,4.879;.6283,5.3537,1.0427;-.1064,4.6653,3.9194;-1.9085,6.2682,2.0108;-.6063,3.9169,6.7149;.5055,7.4875,2.9521;-2.625,3.412,4.8207;-.6409,1.0853,4.257;/R:/0/N:3,7,9,4,6,8,5,2,1/E:(2,3)(4,5,6)/CRV:2.1,3.1,4.1,5.1,6.1 18 18 -3.06054198 0.00035209 0.00100000 T 0.00012333 0.00066667 T 0.00035209 0.00012333 0.01722608 0.01000000 F 0.00733312 0.00666667 F Cartesian 479.67579999999987 AuxInfo=1/1/N:3;4;5;6;7;8;9;1;2/rA:10nWWOO1OO1O1O1O1H/rB:;s2;s1;s1s2;s1;s2;s1;s2;s3;/rC:-.231,5.9621,2.4583;-.9068,3.4301,5.068;-.1872,1.6861,4.8871;.6302,5.3709,1.0356;-.1022,4.6523,3.9054;-1.909,6.2696,2.0121;-.6031,3.9269,6.7069;.5013,7.4862,2.965;-2.6237,3.4133,4.8176;-.6458,1.0748,4.2726;/R:/0/N:3,7,9,4,6,8,5,2,1/E:(2,3)(4,5,6)/CRV:2.1,3.1,4.1,5.1,6.1 19 19 CONVERGED -3.06055492 0.00029620 0.00100000 T 0.00009005 0.00066667 T 0.00029620 0.00009005 0.00648870 0.01000000 T 0.00236416 0.00666667 T NOSYM -1 W W O O O O O O O H 183.95093200 183.95093200 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 1.00782500 1.000000 298.150000 957.2731 7078.1689 7121.2102 1 NOSYM 298.15 44.399 32.245 24.962 101.606 0.889 0.889 23.080 24.858 2.981 2.981 26.072 32.033 952.06 171.24 1175.69 0.816932 -58.323 -39.043 -17.754 119.781 134.836 147.808 175.312 220.341 228.797 251.705 272.553 307.705 308.653 315.242 355.478 654.008 737.456 798.882 849.346 853.094 904.797 940.129 967.686 3634.387 W W O O O O O O O H 0.001 0.007 -0.006 -0.003 -0.019 -0.009 0.009 -0.044 0.303 -0.014 0.209 -0.098 0.006 -0.266 -0.259 0.000 0.089 0.053 0.016 0.296 -0.106 0.019 -0.075 0.217 -0.006 -0.054 0.022 -0.153 -0.285 0.666 0.003 0.028 -0.012 -0.017 -0.026 0.013 0.353 0.121 0.079 -0.239 -0.216 -0.057 -0.153 0.104 0.063 0.029 0.353 0.117 -0.213 0.058 0.024 0.358 -0.095 -0.152 0.001 -0.350 -0.094 0.439 -0.044 0.180 0.010 0.055 -0.069 -0.037 -0.053 0.066 0.095 0.029 -0.182 0.283 0.030 0.107 -0.395 0.025 -0.080 0.125 0.163 -0.429 0.319 -0.060 0.004 -0.011 0.004 0.116 -0.097 -0.201 0.485 -0.156 -0.105 0.140 0.016 -0.028 0.027 -0.031 0.025 -0.026 0.189 0.145 -0.219 -0.017 -0.009 -0.003 0.047 -0.008 0.007 -0.023 -0.117 0.113 0.073 0.093 -0.061 -0.027 0.000 0.010 -0.044 -0.046 0.097 -0.436 -0.332 0.728 -0.003 -0.040 -0.020 -0.006 0.034 0.023 0.095 0.094 -0.133 0.006 0.160 -0.101 0.005 -0.041 -0.030 0.000 0.054 0.032 -0.036 -0.081 0.064 0.009 -0.132 0.224 -0.002 -0.005 -0.044 0.473 0.367 -0.692 0.107 0.054 -0.065 -0.055 -0.040 0.061 -0.034 -0.032 0.080 -0.166 0.322 -0.346 -0.075 -0.017 -0.017 -0.061 -0.318 0.364 -0.042 -0.167 0.093 -0.164 0.254 -0.267 -0.071 -0.208 0.156 0.250 0.162 -0.328 0.004 -0.001 0.022 -0.018 0.007 -0.028 0.063 0.024 0.096 0.003 -0.081 0.056 -0.016 -0.036 -0.043 -0.008 -0.055 0.030 0.121 0.039 -0.073 0.003 0.020 -0.028 -0.044 0.006 0.070 0.655 0.315 -0.641 0.001 0.030 0.022 0.010 -0.016 0.065 -0.035 0.009 -0.360 -0.027 -0.114 0.077 -0.008 -0.360 -0.298 0.014 -0.034 -0.060 -0.116 0.223 0.032 0.007 0.106 -0.194 0.046 -0.007 -0.154 -0.053 0.288 -0.629 0.002 -0.008 0.004 0.032 0.064 -0.024 -0.364 -0.090 -0.066 0.030 -0.101 0.052 -0.047 0.094 -0.010 -0.046 -0.085 0.113 -0.003 0.118 -0.033 0.029 -0.061 0.140 0.028 -0.536 0.060 -0.431 0.319 -0.429 -0.018 0.012 0.015 -0.014 0.068 -0.015 0.026 0.100 0.154 0.012 -0.057 0.075 0.289 -0.292 -0.247 0.017 0.038 -0.119 0.021 -0.511 0.156 0.043 0.024 -0.103 -0.024 -0.218 0.059 -0.187 -0.134 0.549 0.009 0.072 -0.069 0.016 -0.003 0.007 0.077 0.019 0.037 0.066 -0.401 0.145 -0.262 -0.021 -0.205 -0.166 -0.318 0.293 -0.117 -0.179 0.091 0.074 -0.084 0.371 0.035 0.206 -0.049 -0.079 -0.226 0.403 0.069 -0.013 0.009 -0.004 0.012 0.003 -0.010 0.016 0.020 -0.442 -0.377 -0.174 -0.055 -0.013 -0.014 0.192 0.242 -0.135 0.129 -0.039 0.001 -0.565 0.213 0.295 0.013 -0.035 -0.138 -0.082 -0.021 0.110 0.005 0.045 0.050 0.003 0.001 -0.004 -0.003 -0.004 0.002 -0.476 0.056 -0.210 -0.007 0.040 0.037 0.061 -0.515 -0.532 -0.026 0.013 -0.004 0.353 -0.121 0.160 -0.001 0.002 0.030 0.012 0.005 -0.019 0.008 -0.003 -0.001 0.041 -0.010 -0.047 0.018 -0.047 -0.049 -0.059 -0.086 -0.012 0.169 -0.018 -0.026 0.035 0.087 -0.031 -0.589 0.061 0.022 -0.113 0.036 0.059 -0.039 0.107 0.617 0.250 0.065 -0.334 0.014 -0.086 0.097 0.062 0.066 -0.060 -0.023 0.018 0.056 -0.030 0.197 -0.054 -0.763 0.020 -0.278 0.067 0.022 -0.015 -0.152 -0.168 0.059 -0.028 0.050 -0.225 0.065 0.100 0.012 -0.155 -0.132 0.309 0.000 0.003 -0.003 -0.019 0.048 0.002 0.276 -0.512 -0.014 -0.006 0.004 0.011 -0.017 -0.059 0.049 0.011 -0.004 0.005 0.003 -0.024 -0.024 -0.005 -0.012 -0.002 -0.003 -0.002 -0.004 -0.680 0.375 -0.220 -0.000 -0.001 0.001 0.002 -0.014 -0.001 0.026 0.085 0.047 0.003 -0.002 -0.005 0.005 0.024 -0.020 -0.005 0.001 -0.002 -0.007 -0.008 -0.022 0.002 0.005 0.001 -0.009 0.016 0.002 -0.659 0.735 -0.115 -0.000 -0.031 0.035 -0.039 -0.014 0.048 0.047 -0.137 -0.033 0.081 -0.045 -0.145 0.214 0.572 -0.587 -0.128 0.039 -0.052 -0.008 -0.043 -0.166 0.064 0.143 0.033 0.167 0.003 -0.006 0.215 -0.270 -0.033 0.000 -0.078 -0.070 -0.000 0.000 0.000 0.001 -0.001 -0.000 -0.315 0.233 0.554 0.002 0.013 0.005 0.029 0.020 0.031 -0.001 -0.001 -0.002 0.286 0.631 0.212 0.002 0.000 0.000 0.001 -0.001 -0.001 -0.105 -0.003 0.003 0.002 0.001 -0.001 -0.001 0.000 0.000 0.240 -0.135 -0.347 0.006 -0.020 0.020 0.765 -0.144 0.204 -0.000 -0.000 0.003 0.184 0.318 0.098 -0.009 -0.001 0.000 0.000 -0.002 0.002 -0.000 -0.001 0.002 -0.068 -0.021 -0.069 0.026 -0.008 0.030 0.005 -0.002 -0.008 0.018 0.024 -0.009 -0.003 0.002 -0.002 0.134 0.202 0.665 0.004 0.008 0.001 0.612 0.011 0.103 -0.128 0.259 -0.132 -0.003 0.027 -0.031 -0.017 -0.006 0.018 -0.004 0.011 -0.001 -0.262 0.173 0.440 0.050 0.171 -0.176 0.529 -0.102 0.146 -0.017 -0.037 -0.129 -0.220 -0.465 -0.146 0.162 0.003 0.016 0.018 -0.002 -0.001 -0.000 -0.003 0.003 0.042 -0.020 -0.030 0.039 -0.088 -0.004 -0.040 0.027 0.065 0.078 0.223 -0.220 0.078 -0.012 0.019 0.091 0.176 0.573 -0.033 -0.067 -0.023 -0.695 0.001 -0.090 -0.069 -0.013 -0.027 -0.000 0.000 -0.000 0.000 0.000 0.000 0.028 0.040 0.039 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.001 -0.000 -0.000 -0.000 0.001 -0.000 0.000 -0.457 -0.635 -0.620 -58.323462 -39.043488 -17.754332 119.781303 134.836205 147.808437 175.311816 220.340930 228.797184 251.705286 272.553123 307.705293 308.652748 315.242434 355.477847 654.007622 737.455873 798.881516 849.346028 853.094276 904.797299 940.129059 967.685981 3634.387385 905.273116 90.070915 0.000000 2139.733520 932.238232 480.643394 1897.554852 256.825592 642.195663 471.010568 218.892736 89.507670 79.285924 180.642276 444.728700 3123.531842 258.632626 7533.584962 2241.232615 2122.086568 1796.724779 64.038917 294.758482 377.426932 -13.234300 -0.881478 0.000000 64.243145 31.507323 17.807390 83.384168 14.184419 36.829525 29.716733 14.954110 6.903563 6.134008 14.273883 39.626505 512.043453 47.807652 1508.558421 477.144217 453.772523 407.484340 15.090705 71.495520 343.828738 -58.323 -39.043 -17.754 18.195 -12.325 40.879 0.033 0.015 -0.084 0.106 -0.000 -0.016 -0.041 0.028 0.011 13.715 0.963 7.284 0.00021442 -0.00011914 0.00279970 17.114593 20.723692 44.270652 1.000000 298.150000 957.2731 7078.1689 7121.2102 1 NOSYM 298.15 44.399 32.245 30.178 106.822 0.889 0.889 23.674 25.452 2.981 2.981 28.053 34.014 479.67579999999987 AuxInfo=1/1/N:3;4;5;6;7;8;9;1;2/rA:10nWWOO1OO1O1O1O1H/rB:;s2;s1;s1s2;s1;s2;s1;s2;s3;/rC:-.231,5.9621,2.4583;-.9068,3.4301,5.068;-.1872,1.6861,4.8871;.6302,5.3709,1.0356;-.1022,4.6523,3.9054;-1.909,6.2696,2.0121;-.6031,3.9269,6.7069;.5013,7.4862,2.965;-2.6237,3.4133,4.8176;-.6458,1.0748,4.2726;/R:/0/N:3,7,9,4,6,8,5,2,1/E:(2,3)(4,5,6)/CRV:2.1,3.1,4.1,5.1,6.1 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 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 -8.637 -8.429 -8.051 -7.915 -7.683 -7.448 -7.273 -6.717 -6.704 -6.340 -2.541 -2.465 -1.627 -1.194 -1.176 -1.005 -0.403 -0.153 0.054 0.421 A A A A A A A A A A A A A A A A A A A A 0.00000000011256 0.00008975347161 0.00009852494827 1 2 3 4 5 6 7 8 9 10 74 74 8 8 8 8 8 8 8 1 -0.230998 5.962141 2.458295 -0.906805 3.430094 5.067975 -0.187158 1.686114 4.887096 0.630211 5.370945 1.035582 -0.102170 4.652314 3.905442 -1.909006 6.269551 2.012106 -0.603100 3.926916 6.706935 0.501263 7.486158 2.965010 -2.623704 3.413283 4.817583 -0.645775 1.074806 4.272628 1 3 -3 -0.230998 5.962141 2.458295 Rho 0.4361417E+07 3,-3 2 3 -3 -0.906805 3.430094 5.067975 Rho 0.4361417E+07 3,-3 3 3 -3 -0.187158 1.686114 4.887096 Rho 0.3187002E+03 3,-3 4 3 -3 0.630211 5.370945 1.035582 Rho 0.3192240E+03 3,-3 5 3 -3 -0.102170 4.652314 3.905442 Rho 0.3187549E+03 3,-3 6 3 -3 -1.909006 6.269551 2.012106 Rho 0.3192291E+03 3,-3 7 3 -3 -0.603100 3.926916 6.706935 Rho 0.3193307E+03 3,-3 8 3 -3 0.501263 7.486158 2.965010 Rho 0.3192222E+03 3,-3 9 3 -3 -2.623704 3.413283 4.817583 Rho 0.3193480E+03 3,-3 10 3 -3 -0.645775 1.074806 4.272628 Rho 0.4547219E+00 3,-3 11 3 -1 -1.137493 6.130385 2.214890 Rho 0.2278388E+00 |GRAD(Rho)| 0.3358122E-15 GRAD(Rho)x 0.3234175E-15 GRAD(Rho)y 0.8107122E-16 GRAD(Rho)z -0.3997996E-16 Laplacian 0.8310982E+00 (-1/4)Del**2(Rho)) -0.2077745E+00 Diamond 0.2763485E+01 Metallicity 0.7047044E+01 Ellipticity 0.1277644E-01 Gb(Abramov) 0.3825491E+00 Vb(Abramov) -0.5573237E+00 Hb(Abramov) -0.1747746E+00 Ex_ueg -0.1027753E+00 Ec_ueg -0.1360250E-01 Delta_ex -0.9907682E-01 Delta_ec 0.1866613E-01 Delta_et -0.2581108E+00 Pxc 0.7555618E+01 Qxc -0.5307839E+01 3,-1 12 3 -1 -0.545941 1.213951 4.408884 Rho 0.3305291E+00 |GRAD(Rho)| 0.2097287E-15 GRAD(Rho)x -0.1147518E-16 GRAD(Rho)y -0.2195933E-16 GRAD(Rho)z -0.2082600E-15 Laplacian -0.1753150E+01 (-1/4)Del**2(Rho)) 0.4382874E+00 Diamond 0.6337723E+01 Metallicity -0.6210745E+01 Ellipticity 0.1894106E-02 Gb(Abramov) 0.1614903E+00 Vb(Abramov) -0.7612680E+00 Hb(Abramov) -0.5997777E+00 Ex_ueg -0.1687840E+00 Ec_ueg -0.2092240E-01 Delta_ex 0.1769257E+00 Delta_ec 0.6096968E-01 Delta_et -0.1467370E+01 Pxc 0.8067144E+01 Qxc 0.2901864E+01 3,-1 13 3 -1 -0.546179 2.495766 4.953794 Rho 0.1607589E+00 |GRAD(Rho)| 0.2419660E-11 GRAD(Rho)x 0.8871463E-12 GRAD(Rho)y -0.2233970E-11 GRAD(Rho)z -0.2776803E-12 Laplacian 0.6217609E+00 (-1/4)Del**2(Rho)) -0.1554402E+00 Diamond 0.1392725E+01 Metallicity 0.5267625E+01 Ellipticity 0.1048493E+00 Gb(Abramov) 0.2400936E+00 Vb(Abramov) -0.3247470E+00 Hb(Abramov) -0.8465340E-01 Ex_ueg -0.6455826E-01 Ec_ueg -0.9135759E-02 Delta_ex -0.6813594E-01 Delta_ec 0.1588332E-01 Delta_et -0.2143634E+00 Pxc 0.7066546E+01 Qxc -0.4289781E+01 3,-1 14 3 -1 -1.838165 3.422162 4.934295 Rho 0.2452425E+00 |GRAD(Rho)| 0.2103624E-15 GRAD(Rho)x -0.2031795E-15 GRAD(Rho)y 0.8353439E-17 GRAD(Rho)z 0.5385774E-16 Laplacian 0.8856632E+00 (-1/4)Del**2(Rho)) -0.2214158E+00 Diamond 0.3236349E+01 Metallicity 0.7476026E+01 Ellipticity 0.1233165E-01 Gb(Abramov) 0.4234956E+00 Vb(Abramov) -0.6255753E+00 Hb(Abramov) -0.2020798E+00 Ex_ueg -0.1133738E+00 Ec_ueg -0.1480226E-01 Delta_ex -0.1077235E+00 Delta_ec 0.1963767E-01 Delta_et -0.2730984E+00 Pxc 0.7659220E+01 Qxc -0.5485556E+01 3,-1 15 3 -1 0.233973 5.645078 1.687597 Rho 0.2269106E+00 |GRAD(Rho)| 0.2268171E-13 GRAD(Rho)x 0.2206487E-13 GRAD(Rho)y -0.4080856E-14 GRAD(Rho)z 0.3308768E-14 Laplacian 0.8261068E+00 (-1/4)Del**2(Rho)) -0.2065267E+00 Diamond 0.2730460E+01 Metallicity 0.7041548E+01 Ellipticity 0.1311694E-01 Gb(Abramov) 0.3800624E+00 Vb(Abramov) -0.5535981E+00 Hb(Abramov) -0.1735357E+00 Ex_ueg -0.1022174E+00 Ec_ueg -0.1353897E-01 Delta_ex -0.9836048E-01 Delta_ec 0.1854552E-01 Delta_et -0.2562671E+00 Pxc 0.7549861E+01 Qxc -0.5303734E+01 3,-1 16 3 -1 0.164338 6.787320 2.729568 Rho 0.2268907E+00 |GRAD(Rho)| 0.6868278E-14 GRAD(Rho)x -0.3080435E-14 GRAD(Rho)y -0.5533226E-14 GRAD(Rho)z -0.2658491E-14 Laplacian 0.8256836E+00 (-1/4)Del**2(Rho)) -0.2064209E+00 Diamond 0.2728017E+01 Metallicity 0.7044131E+01 Ellipticity 0.1323757E-01 Gb(Abramov) 0.3799566E+00 Vb(Abramov) -0.5534922E+00 Hb(Abramov) -0.1735357E+00 Ex_ueg -0.1022054E+00 Ec_ueg -0.1353762E-01 Delta_ex -0.9830352E-01 Delta_ec 0.1852873E-01 Delta_et -0.2560022E+00 Pxc 0.7549738E+01 Qxc -0.5305465E+01 3,-1 17 3 -1 -0.487789 4.086379 4.442328 Rho 0.1653476E+00 |GRAD(Rho)| 0.4314003E-15 GRAD(Rho)x 0.6324964E-16 GRAD(Rho)y 0.2840610E-15 GRAD(Rho)z -0.3184573E-15 Laplacian 0.6982020E+00 (-1/4)Del**2(Rho)) -0.1745505E+00 Diamond 0.1587532E+01 Metallicity 0.4916187E+01 Ellipticity 0.1404760E-01 Gb(Abramov) 0.2593875E+00 Vb(Abramov) -0.3442245E+00 Hb(Abramov) -0.8483699E-01 Ex_ueg -0.6702685E-01 Ec_ueg -0.9433112E-02 Delta_ex -0.7678319E-01 Delta_ec 0.1723866E-01 Delta_et -0.2322927E+00 Pxc 0.7105487E+01 Qxc -0.4454128E+01 3,-1 18 3 -1 -0.173891 5.266307 3.224929 Rho 0.1301727E+00 |GRAD(Rho)| 0.2234901E-12 GRAD(Rho)x 0.1449308E-13 GRAD(Rho)y -0.1470762E-12 GRAD(Rho)z 0.1676496E-12 Laplacian 0.5743316E+00 (-1/4)Del**2(Rho)) -0.1435829E+00 Diamond 0.9905687E+00 Metallicity 0.4011596E+01 Ellipticity 0.9031140E-02 Gb(Abramov) 0.1917213E+00 Vb(Abramov) -0.2398598E+00 Hb(Abramov) -0.4813846E-01 Ex_ueg -0.4872424E-01 Ec_ueg -0.7186639E-02 Delta_ex -0.5969274E-01 Delta_ec 0.1527631E-01 Delta_et -0.1994141E+00 Pxc 0.6779837E+01 Qxc -0.3907538E+01 3,-1 19 3 -1 -0.744521 3.700016 5.956614 Rho 0.2428915E+00 |GRAD(Rho)| 0.5859399E-15 GRAD(Rho)x 0.1971893E-15 GRAD(Rho)y 0.9871661E-16 GRAD(Rho)z 0.5428600E-15 Laplacian 0.8674188E+00 (-1/4)Del**2(Rho)) -0.2168547E+00 Diamond 0.3116612E+01 Metallicity 0.7511698E+01 Ellipticity 0.1494622E-01 Gb(Abramov) 0.4160610E+00 Vb(Abramov) -0.6152673E+00 Hb(Abramov) -0.1992063E+00 Ex_ueg -0.1119270E+00 Ec_ueg -0.1463922E-01 Delta_ex -0.1051527E+00 Delta_ec 0.1913371E-01 Delta_et -0.2653165E+00 Pxc 0.7645691E+01 Qxc -0.5495677E+01 3,-1 1 2 3 4 5 6 7 8 9 15 18 11 16 13 17 19 14 12 1 1 1 1 2 2 2 2 3 4 5 6 8 3 5 7 9 10 1.765023 1.956138 1.763320 1.765105 1.895277 1.868888 1.739327 1.735144 0.980611 1.765112 1.956330 1.763407 1.765187 1.896484 1.869091 1.739390 1.735196 0.980826 22 23 22 23 23 23 21 21 17 1 2 3 4 5 6 7 8 9 10 W W O O O O O O O H 2.2511 2.4306 -0.7748 -0.8752 -1.0407 -0.8743 -0.7938 -0.8764 -0.7900 0.3435 2.1030 2.0906 1.8864 1.9566 1.9312 1.9572 1.9689 1.9565 1.9699 0.5625 6.1818 6.1213 4.8556 4.8863 5.0799 4.8846 4.7887 4.8875 4.7829 0.0941 3.4385 3.3317 0.0328 0.0323 0.0296 0.0326 0.0362 0.0323 0.0372 0.0000 14.0256 14.0258 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 6 7 8 9 10 W W O O O O O O O H 2.360383 2.436992 -0.551250 -0.920811 -0.979097 -0.917790 -0.825102 -0.921702 -0.817604 0.135982 1.917346 1.942510 -0.721008 -0.813743 -0.734600 -0.809190 -0.694448 -0.814021 -0.699486 0.426641 2.147843 1.227613 -0.527104 -0.868183 -0.625383 -0.865617 -0.519412 -0.871206 -0.510296 0.411743 2.92064184 -32.33831886 -14.04275083 35.37648748 90.56348663 18.21413269 15.13774952 -120.83948744 -96.82640195 30.27600081 -61.6937 75.0559 -24.8025 -68.9092 -2.9324 -83.2819 Sep07-2020 17:02:22 Nodes: 1 Procs: 1 Sep07-2020 17:02:22 Nodes: 1 Procs: 1 0 Sep07-2020 17:02:23 Nodes: 1 Procs: 1 Sep07-2020 17:02:23 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Sep07-2020 17:02:24 Nodes: 1 Procs: 1 Sep07-2020 17:02:24 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Sep07-2020 17:02:27 Nodes: 1 Procs: 28 *** (NO TITLE) *** -1 -3.05790815 -3.05883299 -3.05931398 -3.05967559 -3.05998811 -3.06014299 -3.06024747 -3.06037903 -3.06044139 -3.06045111 -3.06044595 -3.06042068 -3.06040460 -3.06042532 -3.06051307 -3.06055829 -3.06054596 -3.06054198 -3.06055492 GEOMETRY CONVERGED