ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 05:36:45 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.34 0.03 0.41 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 Mar08-2024 05:36:45 Nodes: 1 Procs: 1 Mar08-2024 05:36:45 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 05:36:46 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.75 0.02 0.82 1 2 3 4 5 1 2 3 4 1 2 3 2.000 1.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 5.000 0.000 0.000 -64.342 -4.108 0.830 10.873 76.897 -38.592 -0.555 16.632 109.646 -3.733 3.575 29.703 S S S S S P P P P D D D S P S D P S D S P D S P 1 1 2 1 2 3 2 4 3 3 5 4 2.00 6.00 1.00 5.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -64.3424 -38.5925 -4.1076 -3.7334 -0.5546 0.8297 3.5751 10.8726 16.6324 29.7028 76.8968 109.6456 1 Mo 0.0000 3.0000 6.0000 5.0000 0.0000 Mar08-2024 05:36:45 Nodes: 1 Procs: 1 Mar08-2024 05:36:45 Nodes: 1 Procs: 1 0 Mar08-2024 05:36:46 Nodes: 1 Procs: 1 Mar08-2024 05:36:46 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 05:36:47 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.32 0.04 1.42 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 Mar08-2024 05:36:45 Nodes: 1 Procs: 1 Mar08-2024 05:36:45 Nodes: 1 Procs: 1 0 Mar08-2024 05:36:46 Nodes: 1 Procs: 1 Mar08-2024 05:36:46 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar08-2024 05:36:47 Nodes: 1 Procs: 1 Mar08-2024 05:36:48 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 05:36:50 Hydrogen (TZP) kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.46 0.02 0.51 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 Mar08-2024 05:36:45 Nodes: 1 Procs: 1 Mar08-2024 05:36:45 Nodes: 1 Procs: 1 0 Mar08-2024 05:36:46 Nodes: 1 Procs: 1 Mar08-2024 05:36:46 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar08-2024 05:36:47 Nodes: 1 Procs: 1 Mar08-2024 05:36:48 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar08-2024 05:36:50 Nodes: 1 Procs: 1 Mar08-2024 05:36:50 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 05:36:51 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 407.7751999999999 AuxInfo=1/1/N:4;3;7;1;2;5;8;9;10;6/rA:12nOO1OMoO1WOO1OO1HH/rB:;;s1;s4;s1s2s3;s4;s6;s4s6;s4;s7;s3;/rC:-.1161,1.1965,.0155;-2.4296,-1.1982,1.2147;-2.6078,1.391,.2359;1.5765,.3007,-.0385;2.2031,.7941,-1.6056;-1.5765,-.3007,-.0385;2.6078,-1.391,.2359;-2.2031,-.7941,-1.6056;.1161,-1.1965,.0155;2.4296,1.1982,1.2147;1.9504,-2.1156,.1789;-1.9504,2.1156,.1789;/R:/0/N:4,7,5,10,3,2,8,1,9,6/E:(3,4)(6,7)(8,9)/CRV:3.1,4.1,6.1,7.1 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.O ADF 2019 Mar08-2024 05:36:50 1 1 Oxygen TZP 1s t21.Mo ADF 2019 Mar08-2024 05:36:46 1 1 Molybdenum TZP 3d t21.W ADF 2019 Mar08-2024 05:36:48 1 1 Tungsten TZP 4d t21.H ADF 2019 Mar08-2024 05:36:45 1 1 Hydrogen TZP 1 1 -3.55986000 0.01769525 0.00100000 F 0.00483104 0.00066667 F 0.01769525 0.00483104 0.01384069 0.01000000 F 0.00331265 0.00666667 T Cartesian 407.7751999999999 AuxInfo=1/1/N:4;3;7;1;2;5;8;9;10;6/rA:12nOO1OMoO1WOO1OO1HH/rB:;;s1;s4;s1s2s3;s4;s6;s4s6;s4;s7;s3;/rC:-.1135,1.1976,.0143;-2.4268,-1.1994,1.2146;-2.6111,1.3882,.2355;1.5803,.299,-.0385;2.207,.7931,-1.6036;-1.5728,-.2944,-.037;2.6092,-1.3935,.2346;-2.2034,-.7956,-1.6034;.1136,-1.195,.0152;2.4318,1.1948,1.2147;1.95,-2.1157,.1782;-1.9642,2.1209,.1774;/R:/0/N:4,7,5,10,3,2,8,1,9,6/E:(3,4)(6,7)(8,9)/CRV:3.1,4.1,6.1,7.1 2 2 -3.56003026 0.00897491 0.00100000 F 0.00263695 0.00066667 F 0.00897491 0.00263695 0.02033649 0.01000000 F 0.00496681 0.00666667 T Cartesian 407.7751999999999 AuxInfo=1/1/N:4;3;7;1;2;5;8;9;10;6/rA:12nOO1OMoO1WOO1OO1HH/rB:;;s1;s4;s1s2s3;s4;s6;s4s6;s4;s7;s3;/rC:-.1133,1.1972,.0111;-2.4194,-1.1983,1.2167;-2.612,1.3827,.2343;1.5849,.2964,-.0384;2.2127,.7939,-1.6005;-1.5661,-.288,-.0348;2.6091,-1.3975,.2316;-2.2012,-.7962,-1.5993;.1118,-1.1964,.0145;2.4316,1.1914,1.2166;1.9465,-2.1168,.1758;-1.9846,2.1315,.1741;/R:/0/N:4,7,5,10,3,2,8,1,9,6/E:(3,4)(6,7)(8,9)/CRV:3.1,4.1,6.1,7.1 3 3 -3.56014080 0.00254484 0.00100000 F 0.00083608 0.00066667 F 0.00254484 0.00083608 0.01184876 0.01000000 F 0.00330897 0.00666667 T Cartesian 407.7751999999999 AuxInfo=1/1/N:4;3;7;1;2;5;8;9;10;6/rA:12nOO1OMoO1WOO1OO1HH/rB:;;s1;s4;s1s2s3;s4;s6;s4s6;s4;s7;s3;/rC:-.1144,1.1939,.008;-2.4141,-1.1938,1.2214;-2.6117,1.3805,.2344;1.5865,.2942,-.0389;2.216,.7958,-1.599;-1.5627,-.2871,-.0344;2.6091,-1.3993,.2288;-2.1988,-.7943,-1.5988;.1134,-1.2004,.0135;2.4283,1.1896,1.2193;1.9448,-2.1175,.175;-1.9964,2.1385,.1723;/R:/0/N:4,7,5,10,3,2,8,1,9,6/E:(3,4)(6,7)(8,9)/CRV:3.1,4.1,6.1,7.1 4 4 -3.56016471 0.00183220 0.00100000 F 0.00058446 0.00066667 T 0.00183220 0.00058446 0.01038417 0.01000000 F 0.00347180 0.00666667 T Cartesian 407.7751999999999 AuxInfo=1/1/N:4;3;7;1;2;5;8;9;10;6/rA:12nOO1OMoO1WOO1OO1HH/rB:;;s1;s4;s1s2s3;s4;s6;s4s6;s4;s7;s3;/rC:-.1151,1.1894,.0051;-2.4087,-1.1883,1.2273;-2.6125,1.3802,.235;1.5874,.2916,-.0394;2.2192,.799,-1.597;-1.5603,-.2867,-.0339;2.6102,-1.4007,.2245;-2.1973,-.793,-1.5981;.1157,-1.2047,.0125;2.4235,1.1863,1.2234;1.9447,-2.1182,.1742;-2.0068,2.1453,.1682;/R:/0/N:4,7,5,10,3,2,8,1,9,6/E:(3,4)(6,7)(8,9)/CRV:3.1,4.1,6.1,7.1 5 5 CONVERGED -3.56016527 0.00092174 0.00100000 T 0.00035578 0.00066667 T 0.00092174 0.00035578 0.00668737 0.01000000 T 0.00239527 0.00666667 T NOSYM -2 O O O Mo O W O O O O H H 15.99491400 15.99491400 15.99491400 97.90540600 15.99491400 183.95093200 15.99491400 15.99491400 15.99491400 15.99491400 1.00782500 1.00782500 527.91 70.92 627.24 1.197920 11.393 29.935 56.012 152.709 187.416 208.336 223.354 244.477 247.793 265.474 281.201 296.487 307.220 319.432 372.216 401.658 423.556 519.645 537.861 544.365 641.012 675.322 809.427 814.090 842.747 852.218 888.924 909.814 3614.396 3645.273 O O O Mo O W O O O O H H 0.006 0.013 -0.047 -0.169 -0.231 -0.273 0.021 -0.058 0.417 -0.006 0.003 -0.016 -0.074 -0.282 -0.135 0.003 -0.002 0.002 -0.013 0.047 0.308 0.171 0.303 -0.161 -0.010 -0.005 0.147 0.074 0.219 -0.220 -0.006 0.038 0.346 -0.022 -0.037 0.262 0.006 -0.012 0.468 0.220 -0.022 0.090 -0.013 0.013 -0.145 0.001 0.002 0.046 -0.243 -0.124 -0.088 0.004 -0.000 -0.034 -0.025 0.040 0.372 -0.239 0.027 0.051 0.002 -0.020 -0.490 0.235 0.090 -0.165 0.039 0.011 -0.058 0.053 -0.003 0.276 -0.003 -0.004 0.405 -0.249 0.032 -0.133 -0.065 0.016 -0.338 -0.008 -0.004 0.031 -0.379 0.035 -0.107 0.006 0.003 0.018 0.053 -0.014 -0.282 0.344 -0.040 -0.107 0.000 0.003 0.325 0.280 -0.032 -0.140 0.048 -0.017 -0.174 -0.043 0.014 -0.156 -0.138 0.035 -0.013 0.303 -0.001 0.071 -0.278 -0.138 0.044 -0.148 -0.116 -0.009 -0.247 -0.091 -0.041 0.103 0.084 -0.005 0.121 0.025 0.032 0.216 0.014 -0.032 0.090 -0.028 -0.006 -0.324 -0.075 0.075 0.312 -0.139 -0.056 -0.575 0.077 -0.123 -0.008 -0.110 0.022 -0.189 0.207 0.026 0.299 0.168 0.020 -0.021 -0.052 0.009 -0.194 0.122 -0.001 0.026 -0.033 -0.007 0.246 0.129 -0.011 -0.122 0.151 -0.010 -0.010 -0.133 -0.022 -0.256 0.169 0.001 0.463 -0.068 -0.011 0.534 -0.017 0.013 0.004 -0.025 0.179 -0.222 -0.154 -0.113 -0.061 0.038 -0.404 0.001 -0.015 -0.167 0.298 0.173 -0.005 0.005 -0.009 0.120 -0.061 0.021 0.274 0.260 0.250 -0.050 0.002 -0.032 -0.279 -0.274 -0.085 0.040 -0.083 0.039 0.283 -0.049 0.037 -0.293 -0.017 0.049 -0.034 -0.037 0.130 0.035 0.215 0.064 0.063 -0.106 0.068 -0.008 -0.112 0.069 -0.011 0.088 -0.040 -0.004 -0.458 -0.128 0.061 0.083 -0.017 -0.012 -0.036 -0.041 -0.024 0.024 -0.092 0.018 -0.721 0.113 0.050 0.295 -0.014 -0.086 0.012 -0.012 0.054 0.198 -0.238 -0.026 0.115 0.085 -0.172 0.005 -0.007 0.032 0.031 -0.147 0.000 -0.000 0.008 0.008 -0.141 -0.107 -0.232 -0.029 0.069 0.001 -0.007 0.024 0.047 -0.203 0.276 -0.019 -0.342 0.037 0.302 0.344 -0.032 0.536 -0.027 -0.089 0.070 -0.091 0.218 0.084 -0.243 -0.130 0.077 0.056 -0.020 0.019 0.071 0.056 0.064 0.021 -0.009 -0.006 -0.131 -0.094 -0.115 -0.020 0.111 -0.040 -0.039 -0.098 -0.065 -0.043 0.243 -0.105 -0.345 0.072 0.223 -0.563 0.073 -0.434 0.034 -0.082 0.153 0.126 -0.050 0.017 0.072 0.042 0.179 0.082 -0.072 -0.059 -0.113 0.402 0.003 -0.044 0.037 -0.030 -0.107 -0.100 0.212 0.141 -0.297 -0.010 -0.017 0.021 0.147 -0.126 0.084 -0.046 -0.259 0.011 0.513 0.149 0.002 0.378 -0.007 -0.057 -0.381 0.167 -0.163 0.020 -0.138 -0.040 -0.305 0.040 -0.035 0.019 -0.272 0.360 0.030 0.019 -0.012 0.010 -0.076 -0.054 0.194 -0.287 0.425 -0.005 -0.016 -0.060 0.268 0.180 -0.058 -0.063 -0.127 -0.001 0.032 -0.170 0.013 0.068 -0.023 0.016 0.275 0.027 0.088 0.024 -0.054 -0.050 0.002 -0.035 0.020 -0.060 0.193 -0.040 -0.002 0.026 -0.014 -0.034 0.020 0.056 0.040 -0.222 0.088 0.024 0.009 -0.007 0.308 -0.042 -0.112 0.013 -0.019 0.062 0.497 0.021 -0.055 0.660 -0.080 -0.083 0.026 0.379 0.152 0.457 0.157 0.058 0.018 -0.036 0.010 -0.002 0.153 -0.004 0.073 -0.084 -0.046 -0.015 0.066 0.070 0.001 0.387 0.305 -0.347 -0.037 0.011 0.054 0.133 -0.041 -0.083 0.137 0.007 -0.020 0.257 -0.040 -0.230 -0.059 0.060 -0.048 -0.011 -0.107 -0.118 0.036 0.073 -0.018 -0.168 -0.074 0.027 0.324 0.238 0.364 0.034 0.027 0.007 0.118 0.013 -0.041 0.010 -0.143 0.081 -0.080 -0.136 -0.048 0.276 0.151 -0.453 0.256 -0.115 0.080 0.153 0.014 0.381 -0.012 -0.004 -0.050 -0.042 0.055 0.028 -0.050 -0.017 -0.021 0.009 0.000 0.002 -0.010 -0.004 -0.005 0.001 -0.002 0.002 -0.009 0.001 0.005 0.051 -0.005 -0.014 -0.006 -0.005 -0.037 0.001 0.003 0.004 0.018 -0.010 -0.199 0.099 -0.050 0.965 0.001 0.000 -0.036 -0.011 0.009 0.002 -0.003 -0.004 -0.004 -0.003 0.002 0.004 -0.035 -0.002 -0.003 -0.002 0.001 0.002 0.038 0.015 -0.037 0.016 -0.001 -0.002 0.008 -0.007 -0.055 0.036 -0.034 0.020 -0.109 0.078 0.979 0.011 -0.005 0.109 0.083 0.445 0.014 -0.080 0.111 0.050 0.068 -0.201 -0.019 -0.022 -0.055 0.002 -0.032 0.083 0.048 -0.010 -0.040 -0.000 0.087 -0.288 0.025 -0.039 0.090 -0.024 0.187 0.508 -0.035 -0.052 0.086 -0.079 0.162 -0.349 0.150 0.203 -0.297 -0.032 0.500 0.363 0.014 0.081 -0.004 0.036 -0.020 -0.085 -0.012 -0.008 0.027 -0.004 -0.045 0.017 -0.032 -0.004 -0.014 -0.001 0.069 -0.021 0.004 0.046 -0.004 -0.028 -0.455 -0.283 0.014 -0.078 0.020 0.034 0.305 -0.229 0.060 -0.337 0.163 0.070 0.090 -0.197 -0.008 -0.042 0.026 0.005 0.411 -0.717 -0.112 -0.034 0.018 0.002 0.018 0.007 -0.010 -0.030 0.079 0.009 -0.008 0.006 0.003 -0.025 0.004 0.001 0.112 -0.159 -0.001 0.021 0.019 0.007 -0.207 0.191 -0.152 -0.134 -0.279 0.090 0.013 0.211 -0.002 -0.022 -0.010 0.018 0.052 -0.113 -0.012 0.050 -0.152 0.018 0.014 0.007 0.021 0.008 -0.005 0.002 -0.393 0.736 -0.108 -0.017 -0.002 -0.019 -0.090 0.181 -0.012 0.023 -0.017 -0.014 0.166 0.214 0.064 0.166 -0.207 -0.116 -0.327 0.376 0.013 0.011 -0.001 -0.004 0.029 -0.027 -0.002 0.060 -0.002 -0.003 -0.015 -0.019 0.015 -0.016 0.008 0.000 0.027 -0.036 0.008 0.006 0.001 0.004 0.099 -0.337 0.011 -0.020 -0.028 -0.012 -0.333 0.283 -0.082 0.495 -0.392 -0.146 0.414 0.053 -0.006 0.062 0.096 -0.076 -0.118 0.141 0.024 -0.058 -0.026 0.007 0.023 0.036 -0.041 -0.050 -0.016 -0.005 -0.081 0.096 -0.014 0.046 0.055 0.088 0.583 -0.220 0.014 0.025 0.057 0.029 -0.389 0.380 -0.170 -0.029 0.082 0.084 -0.048 0.047 0.003 -0.034 -0.036 0.046 0.077 0.023 -0.008 0.003 -0.005 -0.001 0.006 0.005 -0.012 -0.001 -0.003 -0.005 -0.017 0.000 -0.002 -0.002 -0.001 0.001 0.042 -0.018 0.003 0.012 0.013 0.017 0.118 -0.121 0.027 -0.719 0.640 0.162 -0.020 -0.005 0.002 0.008 0.009 -0.011 -0.016 -0.008 0.001 -0.003 0.004 -0.009 0.012 0.009 -0.022 -0.002 0.003 0.001 -0.074 -0.017 -0.006 -0.001 -0.001 -0.003 0.033 -0.045 0.002 0.048 0.051 0.067 0.663 -0.679 0.154 0.174 -0.155 -0.038 -0.044 0.018 -0.017 0.260 0.281 -0.413 0.047 0.011 -0.019 0.002 -0.008 -0.016 -0.019 -0.015 0.049 -0.006 -0.015 0.083 0.009 0.003 0.003 -0.193 -0.154 -0.497 0.002 0.011 -0.012 0.030 0.033 0.048 -0.081 0.085 -0.041 -0.409 0.372 0.180 -0.017 -0.007 -0.021 0.027 0.029 -0.044 0.002 -0.001 -0.002 0.010 0.024 0.155 0.196 0.158 -0.509 -0.002 0.001 0.010 -0.047 -0.009 -0.023 -0.026 -0.021 -0.068 0.040 -0.022 -0.022 -0.237 -0.260 -0.390 0.391 -0.410 0.202 -0.013 0.011 0.003 -0.128 0.023 0.000 0.118 0.124 -0.167 0.031 -0.020 -0.006 -0.049 -0.063 0.016 0.166 0.135 -0.391 -0.007 -0.019 -0.006 0.087 -0.025 0.012 0.101 0.082 0.242 -0.161 0.046 -0.002 0.200 0.212 0.288 -0.458 0.455 -0.126 -0.059 0.045 0.027 0.058 0.031 0.001 -0.214 -0.225 0.306 -0.070 0.043 0.013 -0.045 -0.034 0.007 0.093 0.075 -0.217 0.032 0.030 0.008 0.051 -0.019 0.008 -0.175 -0.139 -0.410 0.045 -0.034 0.001 0.119 0.127 0.172 -0.358 0.345 -0.090 0.337 -0.266 -0.089 0.001 0.000 0.000 -0.000 -0.000 0.000 0.001 0.001 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.041 0.046 0.003 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.659 -0.748 -0.048 -0.013 -0.017 0.001 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.038 0.049 -0.004 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.001 -0.001 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.014 0.016 0.001 -0.601 -0.794 0.064 11.393077 29.934623 56.011844 152.709407 187.416450 208.336348 223.353582 244.476630 247.793382 265.473675 281.200607 296.487005 307.220236 319.432044 372.215561 401.658341 423.555618 519.645219 537.860619 544.365360 641.011772 675.321912 809.426614 814.090072 842.746752 852.217676 888.923631 909.814044 3614.395567 3645.273408 0.000000 207.371912 292.052784 76.203216 2057.132086 46.771352 63.001664 645.929334 1131.022205 8.516844 316.092685 28.167991 281.843895 79.546914 1187.342731 1391.628471 1253.138888 106.844645 4836.624837 3474.051040 739.600961 7553.855391 617.608795 1382.740765 1837.039719 3076.788231 1727.853588 100.383271 133.330334 106.137192 0.000000 1.555972 4.100335 2.916871 96.638005 2.442435 3.527143 39.582245 70.248799 0.566733 22.279671 2.093339 21.703837 6.369127 110.776769 140.106462 133.041681 13.916748 652.063993 474.028820 118.834226 1278.667357 125.305179 282.157303 388.055376 657.243370 384.990011 22.892438 120.793264 96.978569 1.000000 298.150000 1131.7941 4899.0025 5092.9708 1 NOSYM 298.15 43.937 31.713 36.488 112.138 0.889 0.889 33.446 35.223 2.981 2.981 36.489 42.450 407.7751999999999 AuxInfo=1/1/N:4;3;7;1;2;5;8;9;10;6/rA:12nOO1OMoO1WOO1OO1HH/rB:;;s1;s4;s1s2s3;s4;s6;s4s6;s4;s7;s3;/rC:-.1151,1.1894,.0051;-2.4087,-1.1883,1.2273;-2.6125,1.3802,.235;1.5874,.2916,-.0394;2.2192,.799,-1.597;-1.5603,-.2867,-.0339;2.6102,-1.4007,.2245;-2.1973,-.793,-1.5981;.1157,-1.2047,.0125;2.4235,1.1863,1.2234;1.9447,-2.1182,.1742;-2.0068,2.1453,.1682;/R:/0/N:4,7,5,10,3,2,8,1,9,6/E:(3,4)(6,7)(8,9)/CRV:3.1,4.1,6.1,7.1 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 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 -7.309 -7.264 -6.915 -6.704 -6.583 -6.352 -6.284 -6.194 -6.132 -6.111 -2.311 -2.085 -1.556 -1.195 -0.900 -0.471 -0.188 0.041 0.418 0.586 A A A A A A A A A A A A A A A A A A A A 0.00000000014677 0.00008665713748 0.00006775063574 1 2 3 4 5 6 7 8 9 10 11 12 8 8 8 8 8 8 8 8 42 74 1 1 -0.115135 1.189352 0.005142 -2.408717 -1.188326 1.227275 -2.612498 1.380228 0.235001 2.219228 0.798951 -1.596970 2.610238 -1.400716 0.224476 -2.197267 -0.792995 -1.598135 0.115710 -1.204669 0.012479 2.423492 1.186329 1.223407 1.587352 0.291552 -0.039350 -1.560341 -0.286737 -0.033947 1.944748 -2.118227 0.174224 -2.006810 2.145260 0.168197 1 3 -3 -0.115135 1.189352 0.005142 Rho 0.3190431E+03 3,-3 2 3 -3 -2.408717 -1.188326 1.227275 Rho 0.3192105E+03 3,-3 3 3 -3 -2.612498 1.380228 0.235001 Rho 0.3187259E+03 3,-3 4 3 -3 2.219228 0.798951 -1.596970 Rho 0.3193343E+03 3,-3 5 3 -3 2.610238 -1.400716 0.224476 Rho 0.3187952E+03 3,-3 6 3 -3 -2.197267 -0.792995 -1.598135 Rho 0.3192137E+03 3,-3 7 3 -3 0.115710 -1.204669 0.012479 Rho 0.3190158E+03 3,-3 8 3 -3 2.423492 1.186329 1.223407 Rho 0.3193355E+03 3,-3 9 3 -3 1.587352 0.291552 -0.039350 Rho 0.1240651E+06 3,-3 10 3 -3 -1.560341 -0.286737 -0.033947 Rho 0.4361416E+07 3,-3 11 3 -3 1.944748 -2.118227 0.174224 Rho 0.4699616E+00 3,-3 12 3 -3 -2.006810 2.145260 0.168197 Rho 0.4711238E+00 3,-3 13 3 -1 -2.092752 0.608085 0.106357 Rho 0.1303048E+00 |GRAD(Rho)| 0.7111933E-15 GRAD(Rho)x 0.3495807E-15 GRAD(Rho)y -0.6158133E-15 GRAD(Rho)z -0.6605502E-16 Laplacian 0.4795662E+00 (-1/4)Del**2(Rho)) -0.1198915E+00 Diamond 0.8433689E+00 Metallicity 0.4812441E+01 Ellipticity 0.1246376E+00 Gb(Abramov) 0.1760895E+00 Vb(Abramov) -0.2322875E+00 Hb(Abramov) -0.5619798E-01 Ex_ueg -0.4879017E-01 Ec_ueg -0.7194929E-02 Delta_ex -0.5003864E-01 Delta_ec 0.1307955E-01 Delta_et -0.1713703E+00 Pxc 0.6781189E+01 Qxc -0.3825715E+01 3,-1 14 3 -1 2.096185 -1.953842 0.185136 Rho 0.3365610E+00 |GRAD(Rho)| 0.1048569E-14 GRAD(Rho)x -0.7999633E-16 GRAD(Rho)y 0.1040765E-14 GRAD(Rho)z 0.9952383E-16 Laplacian -0.1691378E+01 (-1/4)Del**2(Rho)) 0.4228445E+00 Diamond 0.6297672E+01 Metallicity -0.6634559E+01 Ellipticity 0.9717507E-02 Gb(Abramov) 0.1856682E+00 Vb(Abramov) -0.7941809E+00 Hb(Abramov) -0.6085127E+00 Ex_ueg -0.1729034E+00 Ec_ueg -0.2137058E-01 Delta_ex 0.1717369E+00 Delta_ec 0.5912361E-01 Delta_et -0.1432363E+01 Pxc 0.8090721E+01 Qxc 0.2904710E+01 3,-1 15 3 -1 2.100924 -0.608968 0.098339 Rho 0.1222266E+00 |GRAD(Rho)| 0.2228213E-15 GRAD(Rho)x 0.1161790E-15 GRAD(Rho)y -0.1848158E-15 GRAD(Rho)z 0.4466405E-16 Laplacian 0.4358713E+00 (-1/4)Del**2(Rho)) -0.1089678E+00 Diamond 0.7043178E+00 Metallicity 0.4759167E+01 Ellipticity 0.1245805E+00 Gb(Abramov) 0.1590779E+00 Vb(Abramov) -0.2091880E+00 Hb(Abramov) -0.5011008E-01 Ex_ueg -0.4479944E-01 Ec_ueg -0.6690118E-02 Delta_ex -0.4472033E-01 Delta_ec 0.1193884E-01 Delta_et -0.1544811E+00 Pxc 0.6696361E+01 Qxc -0.3745784E+01 3,-1 16 3 -1 1.924921 0.562230 -0.872608 Rho 0.2174273E+00 |GRAD(Rho)| 0.3880761E-15 GRAD(Rho)x 0.3390842E-16 GRAD(Rho)y 0.5060514E-16 GRAD(Rho)z -0.3832655E-15 Laplacian 0.7729103E+00 (-1/4)Del**2(Rho)) -0.1932276E+00 Diamond 0.2452447E+01 Metallicity 0.7009294E+01 Ellipticity 0.1751189E-01 Gb(Abramov) 0.3545498E+00 Vb(Abramov) -0.5158721E+00 Hb(Abramov) -0.1613223E+00 Ex_ueg -0.9656147E-01 Ec_ueg -0.1289270E-01 Delta_ex -0.9117121E-01 Delta_ec 0.1784314E-01 Delta_et -0.2470772E+00 Pxc 0.7489622E+01 Qxc -0.5109593E+01 3,-1 17 3 +1 0.109576 0.000111 -0.001700 Rho 0.4533007E-01 |GRAD(Rho)| 0.1182513E-15 GRAD(Rho)x 0.6825728E-16 GRAD(Rho)y -0.9656201E-16 GRAD(Rho)z -0.2944551E-18 Laplacian 0.1788270E+00 (-1/4)Del**2(Rho)) -0.4470675E-01 Diamond 0.4229581E-01 Metallicity 0.2220705E+01 Ellipticity -0.3188067E+01 Gb(Abramov) 0.4635124E-01 Vb(Abramov) -0.4799574E-01 Hb(Abramov) -0.1644498E-02 Ex_ueg -0.1193714E-01 Ec_ueg -0.2158412E-02 Delta_ex -0.1254244E-01 Delta_ec 0.2083509E-02 Delta_et -0.2074516E-01 Pxc 0.5530521E+01 Qxc -0.6019865E+01 3,+1 18 3 -1 -0.661200 -0.761883 -0.008434 Rho 0.1590179E+00 |GRAD(Rho)| 0.1452979E-13 GRAD(Rho)x 0.9526559E-14 GRAD(Rho)y 0.7003404E-15 GRAD(Rho)z 0.1094847E-13 Laplacian 0.5735878E+00 (-1/4)Del**2(Rho)) -0.1433969E+00 Diamond 0.1276009E+01 Metallicity 0.5607339E+01 Ellipticity 0.7997274E-01 Gb(Abramov) 0.2296105E+00 Vb(Abramov) -0.3158241E+00 Hb(Abramov) -0.8621356E-01 Ex_ueg -0.6362775E-01 Ec_ueg -0.9023269E-02 Delta_ex -0.6276089E-01 Delta_ec 0.1482240E-01 Delta_et -0.2000708E+00 Pxc 0.7051519E+01 Qxc -0.4234192E+01 3,-1 19 3 -1 -0.799696 0.487688 -0.011719 Rho 0.1086579E+00 |GRAD(Rho)| 0.1612181E-15 GRAD(Rho)x -0.6284307E-16 GRAD(Rho)y 0.1484544E-15 GRAD(Rho)z 0.1825356E-17 Laplacian 0.3993489E+00 (-1/4)Del**2(Rho)) -0.9983724E-01 Diamond 0.5429931E+00 Metallicity 0.4269361E+01 Ellipticity 0.9206474E-01 Gb(Abramov) 0.1375984E+00 Vb(Abramov) -0.1753595E+00 Hb(Abramov) -0.3776112E-01 Ex_ueg -0.3829425E-01 Ec_ueg -0.5852437E-02 Delta_ex -0.3959021E-01 Delta_ec 0.1076788E-01 Delta_et -0.1356938E+00 Pxc 0.6543299E+01 Qxc -0.3676694E+01 3,-1 20 3 -1 0.680512 0.748812 -0.015170 Rho 0.1450153E+00 |GRAD(Rho)| 0.1570169E-13 GRAD(Rho)x -0.7440636E-14 GRAD(Rho)y -0.6906707E-14 GRAD(Rho)z -0.1197821E-13 Laplacian 0.5083622E+00 (-1/4)Del**2(Rho)) -0.1270905E+00 Diamond 0.1008761E+01 Metallicity 0.5425790E+01 Ellipticity 0.8226048E-01 Gb(Abramov) 0.1996548E+00 Vb(Abramov) -0.2722190E+00 Hb(Abramov) -0.7256424E-01 Ex_ueg -0.5626912E-01 Ec_ueg -0.8125188E-02 Delta_ex -0.5434634E-01 Delta_ec 0.1337020E-01 Delta_et -0.1779300E+00 Pxc 0.6925270E+01 Qxc -0.4064738E+01 3,-1 21 3 -1 0.817927 -0.486695 -0.010532 Rho 0.9575374E-01 |GRAD(Rho)| 0.1020614E-15 GRAD(Rho)x 0.7313960E-16 GRAD(Rho)y 0.7118126E-16 GRAD(Rho)z -0.5926054E-18 Laplacian 0.3392888E+00 (-1/4)Del**2(Rho)) -0.8482220E-01 Diamond 0.3918832E+00 Metallicity 0.4070395E+01 Ellipticity 0.8054902E-01 Gb(Abramov) 0.1140914E+00 Vb(Abramov) -0.1433607E+00 Hb(Abramov) -0.2926925E-01 Ex_ueg -0.3235386E-01 Ec_ueg -0.5068555E-02 Delta_ex -0.3257787E-01 Delta_ec 0.9274142E-02 Delta_et -0.1138879E+00 Pxc 0.6383251E+01 Qxc -0.3512764E+01 3,-1 22 3 -1 -2.017608 -0.771791 0.649640 Rho 0.2255833E+00 |GRAD(Rho)| 0.4511780E-15 GRAD(Rho)x -0.2798326E-15 GRAD(Rho)y -0.6797948E-16 GRAD(Rho)z 0.3473242E-15 Laplacian 0.8357791E+00 (-1/4)Del**2(Rho)) -0.2089448E+00 Diamond 0.2744910E+01 Metallicity 0.6892337E+01 Ellipticity 0.2606662E-01 Gb(Abramov) 0.3793162E+00 Vb(Abramov) -0.5496875E+00 Hb(Abramov) -0.1703714E+00 Ex_ueg -0.1014209E+00 Ec_ueg -0.1344822E-01 Delta_ex -0.9937181E-01 Delta_ec 0.1881414E-01 Delta_et -0.2599842E+00 Pxc 0.7541586E+01 Qxc -0.5281761E+01 3,-1 23 3 -1 -1.904736 -0.560356 -0.879942 Rho 0.2283606E+00 |GRAD(Rho)| 0.1538148E-15 GRAD(Rho)x -0.6703080E-16 GRAD(Rho)y -0.8470329E-16 GRAD(Rho)z -0.1095044E-15 Laplacian 0.8210023E+00 (-1/4)Del**2(Rho)) -0.2052506E+00 Diamond 0.2749069E+01 Metallicity 0.7160951E+01 Ellipticity 0.1429732E-01 Gb(Abramov) 0.3817986E+00 Vb(Abramov) -0.5583466E+00 Hb(Abramov) -0.1765480E+00 Ex_ueg -0.1030892E+00 Ec_ueg -0.1363823E-01 Delta_ex -0.9799756E-01 Delta_ec 0.1854529E-01 Delta_et -0.2569567E+00 Pxc 0.7558844E+01 Qxc -0.5284230E+01 3,-1 24 3 -1 2.032811 0.767386 0.638040 Rho 0.2152276E+00 |GRAD(Rho)| 0.1059717E-15 GRAD(Rho)x -0.5751693E-16 GRAD(Rho)y 0.5808613E-16 GRAD(Rho)z -0.6743738E-16 Laplacian 0.7881756E+00 (-1/4)Del**2(Rho)) -0.1970439E+00 Diamond 0.2457225E+01 Metallicity 0.6758031E+01 Ellipticity 0.3053653E-01 Gb(Abramov) 0.3533008E+00 Vb(Abramov) -0.5095576E+00 Hb(Abramov) -0.1562568E+00 Ex_ueg -0.9526113E-01 Ec_ueg -0.1274350E-01 Delta_ex -0.9264725E-01 Delta_ec 0.1810183E-01 Delta_et -0.2499390E+00 Pxc 0.7475270E+01 Qxc -0.5118115E+01 3,-1 25 3 -1 -2.144355 1.969612 0.182791 Rho 0.3375995E+00 |GRAD(Rho)| 0.1561895E-12 GRAD(Rho)x -0.1402637E-12 GRAD(Rho)y 0.6764071E-13 GRAD(Rho)z 0.1208274E-13 Laplacian -0.1698390E+01 (-1/4)Del**2(Rho)) 0.4245976E+00 Diamond 0.6333808E+01 Metallicity -0.6641180E+01 Ellipticity 0.9261213E-02 Gb(Abramov) 0.1869065E+00 Vb(Abramov) -0.7984105E+00 Hb(Abramov) -0.6115041E+00 Ex_ueg -0.1736151E+00 Ec_ueg -0.2144794E-01 Delta_ex 0.1727022E+00 Delta_ec 0.5928890E-01 Delta_et -0.1438478E+01 Pxc 0.8094719E+01 Qxc 0.2912893E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 20 19 22 13 25 16 15 21 24 23 18 14 1 1 2 3 3 4 4 4 4 6 6 7 4 6 6 6 12 5 7 9 10 8 9 11 1.925224 2.066153 1.767281 1.989508 0.978057 1.755819 1.994911 2.099308 1.759065 1.763137 1.911518 0.979911 1.925766 2.066212 1.767301 1.990651 0.978128 1.755837 1.996085 2.099450 1.759113 1.763152 1.911835 0.979967 23 25 22 23 16 21 23 25 21 22 23 16 1 2 3 4 5 6 7 8 9 10 11 12 O O O Mo O W O O O O H H -0.9728 -0.8694 -0.8451 2.0738 -0.7998 2.2746 -0.8132 -0.8694 -0.9982 -0.7968 0.3040 0.3120 1.9403 1.9522 1.8791 2.0417 1.9644 2.1371 1.8825 1.9526 1.9393 1.9644 0.5817 0.5760 5.0017 4.8861 4.9345 6.1662 4.8060 6.1509 4.9008 4.8848 5.0280 4.8037 0.1143 0.1120 0.0307 0.0311 0.0314 3.7183 0.0294 3.4106 0.0299 0.0319 0.0308 0.0287 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14.0268 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 6 7 8 9 10 11 12 O O O Mo O W O O O O H H -1.115746 -0.926839 -0.642995 3.081213 -1.090527 2.402218 -0.747893 -0.925978 -1.072971 -1.084745 0.057177 0.067085 -0.875329 -0.810937 -0.855050 2.278000 -0.866753 1.901699 -0.936913 -0.817308 -0.830382 -0.861958 0.329319 0.345613 -1.154751 -0.760251 -0.963718 2.499189 -0.857102 2.014450 -1.123217 -0.770111 -1.205560 -0.835961 0.619665 0.537366 0.60270465 0.72417494 0.84443334 1.26520746 -35.59231298 -12.18904500 0.06351849 21.93768479 0.10831087 13.65462818 -62.3293 88.2787 -33.1726 -81.9552 -7.6986 -96.8770 Mar08-2024 05:36:45 Nodes: 1 Procs: 1 Mar08-2024 05:36:45 Nodes: 1 Procs: 1 0 Mar08-2024 05:36:46 Nodes: 1 Procs: 1 Mar08-2024 05:36:46 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar08-2024 05:36:47 Nodes: 1 Procs: 1 Mar08-2024 05:36:48 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar08-2024 05:36:50 Nodes: 1 Procs: 1 Mar08-2024 05:36:50 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar08-2024 05:36:51 Nodes: 1 Procs: 24 *** (NO TITLE) *** -2 -3.55986000 -3.56003026 -3.56014080 -3.56016471 -3.56016527 GEOMETRY CONVERGED