ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar03-2024 23:29:13 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.35 0.02 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 Mar03-2024 23:29:13 Nodes: 1 Procs: 1 Mar03-2024 23:29:13 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar03-2024 23:29:14 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.75 0.03 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 Mar03-2024 23:29:13 Nodes: 1 Procs: 1 Mar03-2024 23:29:13 Nodes: 1 Procs: 1 0 Mar03-2024 23:29:14 Nodes: 1 Procs: 1 Mar03-2024 23:29:14 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar03-2024 23:29:15 Hydrogen (TZP) kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.45 0.03 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 Mar03-2024 23:29:13 Nodes: 1 Procs: 1 Mar03-2024 23:29:13 Nodes: 1 Procs: 1 0 Mar03-2024 23:29:14 Nodes: 1 Procs: 1 Mar03-2024 23:29:14 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar03-2024 23:29:15 Nodes: 1 Procs: 1 Mar03-2024 23:29:16 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar03-2024 23:29:17 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 463.8133999999998 AuxInfo=1/1/N:2;3;1;13;4;5;6;7;8;9;10;11;12;14/rA:15nMoMoMoO1O1OO1O1O1O3O1OOO1H/rB:;;s1;s2;s2s3;s3;s2;s1;s1s2s3;s2;s1s3;s1;s3;s13;/rC:3.8974,3.5121,7.1652;7.2232,3.9608,9.4859;4.7754,1.6953,9.7496;3.5915,2.8129,5.5815;8.576,3.1407,8.7014;6.3182,2.4302,10.5879;3.598,1.8021,11.0604;7.8284,4.6537,11.0018;2.5267,4.5143,7.618;5.4228,3.2544,8.5611;6.885,5.4426,8.508;3.518,1.9047,8.2253;5.1809,4.8527,6.5726;5.2477,.0153,9.499;5.8511,5.093,7.2983;/R:/0/N:1,2,3,13,4,9,5,8,11,7,14,12,6,10/E:(5,6)(7,8,9)(10,11)/CRV:5.1,6.1,7.1,8.1,9.1,10.1,11.1,14.3 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.Mo ADF 2019 Mar03-2024 23:29:14 1 1 Molybdenum TZP 3d t21.O ADF 2019 Mar03-2024 23:29:16 1 1 Oxygen TZP 1s t21.H ADF 2019 Mar03-2024 23:29:13 1 1 Hydrogen TZP 1 1 -4.73101968 0.00071735 0.00100000 T 0.00026184 0.00066667 T 0.00071735 0.00026184 0.00369786 0.01000000 T 0.00083819 0.00666667 T Cartesian 463.8133999999998 AuxInfo=1/1/N:2;3;1;13;4;5;6;7;8;9;10;11;12;14/rA:15nMoMoMoO1O1OO1O1O1O3O1OOO1H/rB:;;s1;s2;s2s3;s3;s2;s1;s1s2s3;s2;s1s3;s1;s3;s13;/rC:3.8977,3.5117,7.1651;7.2238,3.9602,9.4863;4.7754,1.6957,9.7495;3.5915,2.8121,5.5817;8.5765,3.14,8.7018;6.3186,2.4299,10.5881;3.5975,1.8034,11.0597;7.8291,4.6531,11.0022;2.5262,4.5127,7.6178;5.4235,3.2545,8.5607;6.8858,5.4416,8.5075;3.5182,1.904,8.225;5.1801,4.8539,6.5724;5.2471,.0154,9.4996;5.8494,5.0967,7.2985;/R:/0/N:1,2,3,13,4,9,5,8,11,7,14,12,6,10/E:(5,6)(7,8,9)(10,11)/CRV:5.1,6.1,7.1,8.1,9.1,10.1,11.1,14.3 2 2 CONVERGED -4.73101915 0.00057094 0.00100000 T 0.00020568 0.00066667 T 0.00057094 0.00020568 0.00191967 0.01000000 T 0.00074588 0.00666667 T NOSYM -3 Mo Mo Mo O O O O O O O O O O O H 97.90540600 97.90540600 97.90540600 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 1.00782500 1.000000 298.150000 4289.9468 6328.2992 9207.6142 1 NOSYM 298.15 44.335 33.880 56.023 134.238 0.889 0.889 35.966 37.744 2.981 2.981 50.117 56.078 916.37 103.74 1059.11 1.192491 -21.552 21.717 41.331 53.808 72.239 115.604 167.309 177.179 196.705 201.954 207.684 213.501 229.659 272.850 286.230 297.900 306.685 312.083 312.505 319.614 329.487 356.595 434.987 489.560 568.011 590.940 624.565 659.350 689.696 761.549 819.621 833.598 841.437 854.347 867.082 876.646 892.233 1093.886 2846.023 Mo Mo Mo O O O O O O O O O O O H -0.021 0.036 0.018 -0.024 0.013 -0.021 0.040 -0.041 -0.001 -0.238 0.050 0.053 0.174 -0.046 0.381 0.084 -0.164 -0.049 0.059 -0.101 0.020 -0.443 0.248 0.037 0.109 0.165 0.111 -0.043 0.112 0.120 0.228 -0.136 -0.339 0.021 0.041 0.003 0.093 -0.162 -0.167 -0.029 -0.045 -0.128 0.152 -0.152 -0.220 0.025 -0.028 0.004 -0.002 0.010 0.015 -0.007 -0.014 -0.045 -0.304 0.168 -0.016 0.134 0.228 0.023 0.001 0.019 -0.051 -0.047 0.314 -0.104 -0.096 0.016 0.053 0.205 0.056 0.371 0.268 -0.357 -0.335 -0.206 0.024 0.105 0.043 -0.102 -0.083 0.043 -0.075 -0.064 -0.140 -0.094 0.261 -0.011 -0.037 -0.024 -0.000 0.010 -0.002 0.007 -0.004 -0.027 0.005 -0.019 0.018 0.240 -0.133 0.017 0.173 0.266 -0.021 0.287 -0.360 -0.245 0.192 0.261 0.163 -0.215 -0.062 0.086 -0.122 -0.038 -0.257 0.017 -0.013 0.008 -0.083 0.049 0.081 -0.107 0.132 0.130 -0.059 0.102 0.096 -0.392 -0.132 0.004 -0.058 0.095 0.100 -0.031 0.004 0.006 0.041 -0.032 -0.021 0.011 0.018 -0.009 0.110 0.158 -0.090 0.078 -0.160 0.174 0.001 -0.010 0.006 -0.116 0.239 -0.145 -0.086 0.067 -0.017 -0.241 -0.330 0.109 -0.006 0.079 0.034 0.237 -0.088 -0.178 0.233 -0.200 -0.222 -0.285 0.328 0.229 -0.048 -0.040 0.244 -0.108 0.160 0.128 0.029 -0.020 -0.019 -0.047 0.036 -0.017 0.019 -0.015 0.037 -0.114 0.134 -0.064 -0.171 0.046 -0.243 0.143 -0.226 -0.065 -0.067 0.170 -0.065 0.076 -0.145 0.017 0.114 0.013 0.130 -0.266 0.363 0.395 -0.043 0.121 0.116 0.262 -0.193 -0.240 0.189 -0.199 -0.126 -0.134 -0.082 0.138 0.048 -0.064 -0.058 -0.218 -0.113 -0.083 0.179 -0.015 0.229 0.044 0.127 -0.117 -0.341 -0.098 -0.067 0.187 0.027 0.193 0.138 -0.023 -0.093 0.104 0.236 -0.074 0.279 -0.023 0.193 -0.167 -0.037 -0.112 -0.127 0.147 0.028 0.073 -0.086 0.191 -0.093 -0.029 -0.061 -0.077 -0.213 -0.158 -0.002 0.125 -0.208 -0.141 -0.285 -0.131 0.104 0.042 0.112 0.043 0.027 0.091 -0.160 -0.065 -0.170 0.187 -0.247 0.218 -0.011 0.025 0.010 0.043 0.054 -0.254 0.101 0.075 0.043 0.309 0.482 -0.229 0.041 -0.073 0.196 -0.230 0.108 0.059 -0.210 -0.185 -0.189 -0.072 -0.187 -0.012 0.015 -0.002 -0.063 -0.096 -0.079 0.017 0.046 0.033 -0.044 0.017 -0.094 0.069 0.163 0.121 -0.096 -0.163 -0.005 0.037 0.037 -0.082 0.053 0.342 0.342 -0.018 -0.160 0.015 -0.052 -0.379 -0.326 -0.115 -0.007 -0.196 0.100 0.030 -0.125 0.180 -0.009 0.072 0.023 0.326 0.207 0.058 -0.049 -0.053 -0.029 -0.020 -0.013 -0.041 -0.207 0.026 -0.207 -0.031 0.031 -0.129 -0.029 -0.002 0.100 -0.047 0.153 0.018 0.106 -0.077 -0.088 0.028 -0.300 0.228 -0.331 -0.302 0.041 -0.069 -0.012 0.024 -0.100 0.205 -0.314 0.111 -0.139 0.096 -0.023 0.113 -0.099 0.139 -0.048 -0.131 0.355 0.190 -0.026 -0.043 0.079 0.063 -0.006 -0.027 -0.080 -0.248 -0.212 0.028 0.056 -0.013 -0.206 -0.119 0.110 -0.014 0.095 0.015 0.005 0.004 -0.167 0.033 0.010 0.089 -0.017 0.221 0.224 -0.003 -0.055 0.049 0.039 -0.195 -0.137 -0.165 0.152 0.135 -0.077 -0.133 0.299 -0.432 -0.060 -0.035 0.054 -0.043 -0.038 -0.010 0.017 -0.007 -0.039 0.073 -0.098 -0.029 0.132 -0.215 0.533 0.044 -0.133 0.014 -0.023 -0.075 -0.051 0.014 0.087 0.046 0.028 -0.049 0.087 0.036 0.404 -0.288 -0.125 -0.071 0.005 0.048 -0.074 0.113 -0.034 -0.110 0.034 0.299 0.359 -0.191 0.043 -0.000 -0.012 0.083 -0.166 0.014 0.005 -0.022 -0.101 -0.055 0.064 0.009 0.017 -0.030 0.179 -0.437 -0.121 -0.274 0.022 -0.069 0.199 0.024 0.014 -0.128 0.016 0.102 0.036 -0.088 -0.088 0.004 -0.177 0.070 -0.120 -0.102 -0.131 0.090 -0.054 0.047 -0.175 0.406 -0.175 0.456 0.105 -0.171 0.136 0.057 -0.065 0.078 -0.050 0.052 -0.118 0.271 0.132 0.007 -0.046 -0.019 0.035 -0.115 0.186 -0.151 0.007 -0.110 0.316 -0.088 0.120 -0.199 0.079 0.100 -0.130 0.013 -0.029 0.045 0.036 -0.015 0.088 -0.445 -0.409 0.195 0.006 0.049 -0.050 0.055 -0.092 0.129 -0.201 -0.173 -0.105 0.113 0.088 -0.035 -0.031 -0.140 0.017 0.099 0.035 0.048 -0.165 -0.087 0.005 0.214 0.128 0.011 -0.203 0.308 -0.141 -0.221 -0.062 -0.082 -0.091 0.178 -0.170 -0.017 0.121 0.034 0.005 -0.002 -0.002 0.013 0.004 0.017 0.129 0.133 0.033 0.011 -0.026 0.027 -0.072 0.090 0.075 0.088 -0.067 0.095 0.005 -0.062 0.031 -0.430 -0.426 0.043 0.117 -0.061 -0.104 -0.079 -0.014 0.012 0.133 0.012 -0.047 0.254 -0.286 -0.387 -0.169 -0.034 -0.061 0.131 -0.148 -0.330 0.025 0.036 -0.031 -0.005 0.013 -0.023 -0.042 -0.034 -0.026 -0.309 -0.109 0.095 0.019 0.058 -0.022 -0.080 0.084 0.043 0.096 0.144 0.094 -0.012 0.037 -0.041 -0.124 -0.135 -0.115 0.016 -0.067 0.067 0.140 0.101 0.004 0.060 -0.033 -0.042 0.268 -0.149 0.474 0.043 -0.012 -0.103 0.297 -0.162 0.526 0.022 0.013 -0.015 -0.009 0.025 0.080 -0.048 0.040 0.009 -0.059 0.077 -0.028 -0.223 0.054 -0.282 0.289 -0.370 -0.231 -0.249 -0.115 -0.132 -0.024 0.106 0.073 -0.124 -0.223 0.055 0.104 -0.120 -0.094 0.232 -0.080 -0.161 -0.159 0.154 0.141 0.113 -0.081 0.031 0.301 0.129 0.176 0.179 -0.125 -0.002 0.026 -0.002 0.022 -0.060 -0.013 0.070 -0.007 -0.076 0.031 -0.001 0.105 -0.012 0.004 0.427 -0.233 -0.172 0.066 0.184 0.064 0.342 0.065 0.113 -0.164 0.090 0.016 0.023 -0.093 -0.009 -0.045 0.050 0.239 -0.246 -0.352 0.013 -0.031 0.007 -0.133 0.099 -0.189 0.120 -0.019 -0.244 0.024 -0.003 -0.315 -0.025 -0.006 0.083 0.042 0.002 0.046 -0.047 0.074 0.020 -0.038 -0.032 0.122 -0.169 -0.051 -0.272 0.069 -0.049 -0.074 0.088 -0.219 0.187 -0.181 0.121 0.100 0.016 0.256 -0.322 0.172 -0.144 -0.185 0.076 -0.052 -0.018 0.336 -0.380 -0.359 -0.065 0.025 -0.016 -0.123 0.102 -0.070 0.024 -0.074 -0.083 -0.006 0.036 0.012 -0.074 0.071 -0.044 -0.064 -0.020 0.092 0.016 -0.025 0.045 0.099 -0.083 0.481 0.181 -0.277 -0.202 -0.138 0.143 0.064 0.394 -0.237 -0.106 -0.021 0.079 -0.093 0.062 -0.181 -0.092 -0.144 0.068 -0.077 0.160 -0.149 -0.134 -0.011 -0.009 -0.034 0.283 0.130 -0.215 -0.026 0.052 -0.022 0.100 -0.046 0.077 0.111 0.032 -0.034 -0.053 -0.086 0.021 -0.288 0.303 0.020 -0.060 -0.290 -0.048 -0.044 0.014 -0.055 -0.090 0.276 -0.027 -0.223 0.158 0.039 -0.063 -0.130 -0.343 -0.003 0.026 0.090 -0.180 0.096 0.215 -0.105 0.011 0.137 -0.093 0.142 -0.233 0.193 -0.008 -0.170 -0.134 0.165 -0.256 0.128 -0.084 0.131 -0.124 -0.030 -0.015 0.039 0.124 -0.111 -0.357 0.295 0.075 0.113 0.178 0.214 0.049 -0.010 0.031 0.075 -0.315 -0.079 0.247 -0.197 -0.090 -0.050 -0.131 -0.412 0.025 0.121 0.023 -0.010 -0.048 -0.138 -0.124 -0.031 0.071 -0.015 0.060 0.008 -0.224 0.018 0.267 0.063 0.037 -0.043 0.017 0.012 -0.016 0.104 0.115 0.009 0.011 0.004 -0.002 -0.018 0.017 -0.032 -0.093 -0.140 -0.027 0.033 0.171 -0.103 -0.049 -0.059 -0.042 -0.105 -0.375 0.316 0.005 0.010 -0.003 -0.037 -0.030 0.097 -0.445 -0.278 -0.445 -0.011 0.009 0.046 -0.006 -0.088 0.221 -0.081 -0.034 0.011 0.062 -0.118 0.274 0.023 0.026 -0.010 -0.057 -0.070 0.039 0.082 -0.023 0.115 -0.048 0.047 -0.020 0.004 0.043 0.003 0.135 0.498 -0.570 -0.165 -0.008 -0.115 -0.022 -0.004 0.011 -0.009 -0.004 -0.039 -0.318 0.034 -0.270 0.149 0.005 0.052 -0.008 -0.210 0.171 0.100 0.045 0.020 -0.115 -0.033 -0.132 0.065 0.003 0.076 0.024 0.054 -0.020 0.031 0.036 -0.016 0.070 0.029 0.039 -0.029 -0.069 0.060 -0.008 -0.012 0.008 0.069 -0.098 0.231 0.033 -0.014 -0.025 -0.054 -0.033 -0.008 -0.030 -0.050 0.027 -0.319 -0.303 0.044 0.022 -0.013 0.017 -0.594 -0.358 -0.299 0.158 0.185 -0.073 -0.023 0.029 0.009 0.146 0.190 -0.095 0.031 0.087 -0.059 -0.003 -0.016 0.001 -0.048 0.007 -0.059 0.050 0.068 -0.001 0.013 -0.018 -0.002 0.375 0.112 0.277 -0.042 -0.013 -0.040 -0.035 -0.037 0.016 0.042 0.017 -0.020 0.004 -0.148 0.138 0.092 0.218 -0.015 0.041 -0.375 0.400 -0.358 -0.305 -0.002 -0.042 0.001 -0.032 -0.330 0.026 -0.054 -0.007 0.022 -0.021 0.027 0.020 -0.003 0.014 -0.004 0.020 -0.005 0.015 -0.015 -0.012 0.003 -0.006 -0.182 -0.302 0.208 -0.030 0.035 0.005 -0.006 -0.003 -0.015 0.012 0.009 -0.006 0.015 0.482 -0.496 -0.092 -0.086 -0.024 -0.051 -0.369 0.304 0.128 0.017 0.092 0.013 -0.022 -0.039 0.068 -0.148 0.217 -0.101 -0.066 0.001 -0.003 0.006 -0.007 -0.060 -0.008 -0.055 0.013 0.008 0.021 0.008 -0.014 0.003 0.298 0.101 0.201 -0.006 -0.007 -0.014 -0.018 -0.036 0.023 0.036 -0.000 0.003 -0.063 -0.119 0.057 -0.021 0.016 -0.071 0.255 -0.035 0.274 0.500 0.472 -0.133 -0.013 0.009 -0.003 0.243 0.286 0.183 -0.037 -0.009 -0.015 -0.032 -0.050 0.013 -0.038 -0.069 0.040 0.020 -0.026 0.032 0.019 -0.012 -0.014 0.283 0.257 -0.019 0.017 0.021 -0.045 0.036 0.015 0.067 0.002 -0.005 0.022 0.615 0.388 0.116 -0.057 0.148 -0.125 -0.372 -0.127 -0.230 0.090 0.067 -0.021 -0.004 0.053 -0.021 0.024 0.102 0.106 0.049 -0.027 0.053 0.010 0.000 0.007 -0.058 -0.072 0.023 -0.043 -0.026 -0.071 0.009 -0.015 -0.000 0.452 0.124 0.355 0.064 0.019 -0.061 -0.043 -0.047 -0.003 -0.057 0.021 -0.002 -0.327 0.160 -0.451 -0.010 0.053 -0.035 0.044 0.357 -0.300 -0.098 -0.111 0.060 0.003 0.076 0.002 0.037 -0.136 -0.066 -0.002 0.014 -0.012 -0.073 0.097 -0.099 -0.022 -0.014 -0.010 0.010 0.009 0.033 0.107 -0.067 -0.030 0.175 0.100 0.045 -0.002 0.003 -0.002 0.090 0.072 0.192 0.032 -0.024 -0.005 0.088 0.041 0.038 0.138 -0.653 0.430 -0.022 -0.035 0.013 -0.030 -0.025 0.042 -0.003 0.014 -0.002 0.108 -0.432 -0.125 0.004 -0.008 -0.010 0.007 -0.028 -0.042 0.001 0.001 0.002 0.006 0.027 0.070 -0.093 0.057 0.057 -0.012 -0.013 0.009 0.007 -0.001 -0.007 0.080 0.099 0.210 -0.021 0.015 0.003 -0.031 -0.003 -0.021 0.005 0.010 -0.019 0.003 0.013 -0.010 0.020 -0.030 -0.008 0.002 -0.004 -0.000 -0.610 0.645 0.351 0.007 -0.014 -0.019 -0.014 0.027 0.033 0.000 0.001 0.001 0.011 0.042 0.102 0.119 -0.073 -0.075 0.005 0.002 -0.003 -0.007 -0.000 0.008 -0.049 -0.062 -0.131 -0.049 0.036 0.014 0.009 0.008 -0.010 0.022 -0.046 0.002 -0.003 0.012 -0.013 0.019 -0.028 -0.011 0.005 -0.018 -0.002 -0.641 0.604 0.390 0.004 -0.005 -0.005 0.004 -0.003 -0.002 0.116 -0.117 -0.111 0.004 0.011 0.027 -0.020 0.013 0.012 -0.005 0.020 0.021 -0.490 0.063 0.546 -0.002 -0.000 -0.002 -0.019 0.015 0.007 -0.021 0.026 0.005 0.001 0.003 -0.003 -0.016 0.020 -0.003 0.000 -0.003 0.001 -0.185 0.603 0.105 -0.042 0.049 0.022 -0.039 0.058 0.067 -0.012 0.007 0.007 0.004 -0.002 -0.001 -0.053 -0.133 -0.286 0.075 -0.045 -0.045 -0.010 -0.007 -0.001 -0.006 0.001 0.006 0.006 0.004 0.010 0.275 -0.205 -0.102 0.007 -0.009 -0.010 0.010 -0.011 -0.014 0.001 -0.000 -0.015 0.023 -0.034 -0.014 -0.005 0.017 0.003 -0.525 0.632 0.268 -0.028 0.007 0.001 0.065 -0.010 -0.004 0.013 0.064 -0.038 0.021 0.034 0.089 -0.374 0.223 0.210 0.146 0.101 0.037 -0.295 0.011 0.329 -0.115 -0.114 -0.258 0.156 -0.112 -0.050 0.053 0.070 -0.031 0.032 -0.126 0.087 -0.043 0.050 -0.096 -0.007 -0.019 -0.003 0.131 -0.498 -0.064 -0.200 0.108 0.132 0.040 -0.000 0.028 0.051 0.006 -0.006 -0.018 -0.031 0.012 -0.067 -0.125 -0.291 -0.285 0.168 0.160 0.004 0.021 -0.022 0.133 -0.006 -0.148 -0.096 -0.098 -0.222 -0.228 0.161 0.063 0.082 -0.005 0.071 0.044 -0.148 0.097 0.014 -0.057 0.067 0.030 0.002 -0.032 -0.053 0.206 0.027 -0.423 0.463 0.261 -0.072 0.020 -0.049 0.045 0.004 0.006 -0.017 -0.055 0.037 0.093 0.179 0.423 -0.197 0.115 0.109 -0.040 -0.009 -0.033 0.219 -0.010 -0.246 -0.074 -0.077 -0.177 0.394 -0.282 -0.116 -0.027 -0.006 -0.014 0.007 -0.056 0.035 0.029 0.045 -0.011 -0.037 -0.032 0.015 -0.091 0.347 0.045 -0.121 -0.337 0.170 -0.006 -0.003 -0.005 0.002 0.000 0.002 -0.001 -0.001 0.001 0.002 0.008 0.014 -0.003 0.002 0.002 0.000 0.001 -0.001 0.004 -0.001 -0.004 -0.002 -0.003 -0.007 0.005 -0.002 -0.002 0.003 0.008 -0.005 -0.006 -0.014 0.008 0.005 -0.002 0.005 -0.000 -0.025 0.041 -0.001 0.005 0.001 0.392 0.704 -0.589 0.001 0.001 -0.000 0.000 -0.001 0.001 -0.000 -0.000 -0.000 -0.001 -0.001 -0.001 -0.001 0.001 0.001 0.002 0.001 -0.000 0.000 -0.000 0.000 -0.001 -0.000 -0.002 -0.001 0.001 0.001 0.002 -0.000 0.001 -0.005 0.004 -0.008 0.001 -0.002 0.002 0.043 0.014 0.049 0.000 -0.000 0.000 -0.669 -0.246 -0.698 -21.551619 21.717190 41.330806 53.808428 72.238787 115.604495 167.308656 177.179207 196.704519 201.953687 207.683932 213.501160 229.658618 272.849918 286.230397 297.900388 306.685180 312.082611 312.504669 319.613930 329.487435 356.595392 434.986564 489.560333 568.011054 590.940138 624.564949 659.349670 689.695768 761.549412 819.620980 833.597682 841.436615 854.346557 867.082246 876.646112 892.233194 1093.886192 2846.023015 195.055661 1082.520077 65.226837 81.088916 20.534856 123.950285 78.950848 145.895144 208.701701 44.147591 829.891675 757.407548 487.397969 226.998986 457.211777 64.090247 134.208721 154.821503 172.687578 93.174816 75.847289 1765.495359 1402.935956 2292.756170 4548.011163 901.531487 3728.895321 4704.127272 3627.779759 4554.907644 1798.547039 912.045170 2893.077380 3253.101436 1166.049880 1291.512178 512.105356 841.393924 3371.730276 -1.053699 5.892745 0.675738 1.093679 0.371826 3.591702 3.310955 6.479353 10.290072 2.234791 43.201853 40.532924 28.057213 15.524793 32.802824 4.785652 10.316956 12.110970 13.526819 7.464527 6.264076 157.804861 152.964890 281.346919 647.524760 133.537259 583.762065 777.450821 627.157391 869.472265 369.498719 190.568412 610.182188 696.642152 253.428523 283.792482 114.529078 230.701056 2405.300290 -21.552 16.383 0.005 0.013 -0.031 1.114 0.00019668 19.362802 1.000000 298.150000 4289.9468 6328.2992 9207.6142 1 NOSYM 298.15 44.335 33.880 56.023 134.238 0.889 0.889 35.966 37.744 2.981 2.981 50.117 56.078 463.8133999999998 AuxInfo=1/1/N:2;3;1;13;4;5;6;7;8;9;10;11;12;14/rA:15nMoMoMoO1O1OO1O1O1O3O1OOO1H/rB:;;s1;s2;s2s3;s3;s2;s1;s1s2s3;s2;s1s3;s1;s3;s13;/rC:3.8977,3.5117,7.1651;7.2238,3.9602,9.4863;4.7754,1.6957,9.7495;3.5915,2.8121,5.5817;8.5765,3.14,8.7018;6.3186,2.4299,10.5881;3.5975,1.8034,11.0597;7.8291,4.6531,11.0022;2.5262,4.5127,7.6178;5.4235,3.2545,8.5607;6.8858,5.4416,8.5075;3.5182,1.904,8.225;5.1801,4.8539,6.5724;5.2471,.0154,9.4996;5.8494,5.0967,7.2985;/R:/0/N:1,2,3,13,4,9,5,8,11,7,14,12,6,10/E:(5,6)(7,8,9)(10,11)/CRV:5.1,6.1,7.1,8.1,9.1,10.1,11.1,14.3 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 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 -6.591 -6.427 -6.283 -6.275 -6.267 -6.114 -6.016 -5.954 -5.875 -5.739 -2.448 -2.271 -1.915 -1.847 -1.645 -1.573 -1.175 -0.786 -0.622 -0.442 A A A A A A A A A A A A A A A A A A A A 0.00000000024330 0.00012759842877 0.00005692153373 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 42 42 42 8 8 8 8 8 8 8 8 8 8 8 1 3.897663 3.511705 7.165085 7.223839 3.960234 9.486270 4.775409 1.695667 9.749549 3.591492 2.812078 5.581659 8.576495 3.140013 8.701785 6.318596 2.429875 10.588080 3.597518 1.803423 11.059718 7.829072 4.653120 11.002158 2.526173 4.512681 7.617807 5.423491 3.254463 8.560717 6.885789 5.441554 8.507509 3.518185 1.904039 8.224973 5.180112 4.853863 6.572447 5.247105 0.015356 9.499628 5.849427 5.096693 7.298499 1 3 -3 3.897663 3.511705 7.165085 Rho 0.1240651E+06 3,-3 2 3 -3 7.223839 3.960234 9.486270 Rho 0.1240650E+06 3,-3 3 3 -3 4.775409 1.695667 9.749549 Rho 0.1240651E+06 3,-3 4 3 -3 3.591492 2.812078 5.581659 Rho 0.3193401E+03 3,-3 5 3 -3 8.576495 3.140013 8.701785 Rho 0.3192898E+03 3,-3 6 3 -3 6.318596 2.429875 10.588080 Rho 0.3190722E+03 3,-3 7 3 -3 3.597518 1.803423 11.059718 Rho 0.3193074E+03 3,-3 8 3 -3 7.829072 4.653120 11.002158 Rho 0.3192794E+03 3,-3 9 3 -3 2.526173 4.512681 7.617807 Rho 0.3193298E+03 3,-3 10 3 -3 5.423491 3.254463 8.560717 Rho 0.3189247E+03 3,-3 11 3 -3 6.885789 5.441554 8.507509 Rho 0.3191853E+03 3,-3 12 3 -3 3.518185 1.904039 8.224973 Rho 0.3190437E+03 3,-3 13 3 -3 5.180112 4.853863 6.572447 Rho 0.3187784E+03 3,-3 14 3 -3 5.247105 0.015356 9.499628 Rho 0.3193101E+03 3,-3 15 3 -3 5.849427 5.096693 7.298499 Rho 0.4237003E+00 3,-3 16 3 +1 4.459382 2.612658 8.390184 Rho 0.4414549E-01 |GRAD(Rho)| 0.1314619E-15 GRAD(Rho)x -0.1085884E-15 GRAD(Rho)y -0.7409840E-16 GRAD(Rho)z -0.4585695E-18 Laplacian 0.1905495E+00 (-1/4)Del**2(Rho)) -0.4763738E-01 Diamond 0.5205124E-01 Metallicity 0.1994110E+01 Ellipticity -0.7147542E+01 Gb(Abramov) 0.4759062E-01 Vb(Abramov) -0.4754386E-01 Hb(Abramov) 0.4676312E-04 Ex_ueg -0.1152303E-01 Ec_ueg -0.2093910E-02 Delta_ex -0.1370152E-01 Delta_ec 0.3002731E-02 Delta_et -0.3014550E-01 Pxc 0.5503119E+01 Qxc -0.4563018E+01 3,+1 17 3 -1 3.715849 2.669089 7.732381 Rho 0.1310290E+00 |GRAD(Rho)| 0.3698978E-15 GRAD(Rho)x -0.1394894E-16 GRAD(Rho)y -0.3585728E-15 GRAD(Rho)z 0.8975161E-16 Laplacian 0.4780441E+00 (-1/4)Del**2(Rho)) -0.1195110E+00 Diamond 0.8300175E+00 Metallicity 0.4872563E+01 Ellipticity 0.7908054E-01 Gb(Abramov) 0.1767282E+00 Vb(Abramov) -0.2339454E+00 Hb(Abramov) -0.5721717E-01 Ex_ueg -0.4915204E-01 Ec_ueg -0.7240395E-02 Delta_ex -0.4975165E-01 Delta_ec 0.1267407E-01 Delta_et -0.1655835E+00 Pxc 0.6788585E+01 Qxc -0.3925468E+01 3,-1 18 3 -1 5.109241 2.507830 9.127364 Rho 0.1055073E+00 |GRAD(Rho)| 0.1712399E-12 GRAD(Rho)x 0.5337516E-13 GRAD(Rho)y 0.1291041E-12 GRAD(Rho)z -0.9902686E-13 Laplacian 0.3668610E+00 (-1/4)Del**2(Rho)) -0.9171525E-01 Diamond 0.4882276E+00 Metallicity 0.4425027E+01 Ellipticity 0.9785715E-01 Gb(Abramov) 0.1287839E+00 Vb(Abramov) -0.1658526E+00 Hb(Abramov) -0.3706866E-01 Ex_ueg -0.3682097E-01 Ec_ueg -0.5659857E-02 Delta_ex -0.3622597E-01 Delta_ec 0.1015093E-01 Delta_et -0.1274780E+00 Pxc 0.6505636E+01 Qxc -0.3568735E+01 3,-1 19 3 -1 4.699094 3.383447 7.889367 Rho 0.9749950E-01 |GRAD(Rho)| 0.4399320E-15 GRAD(Rho)x -0.2834985E-15 GRAD(Rho)y 0.6452273E-16 GRAD(Rho)z -0.3301599E-15 Laplacian 0.3590470E+00 (-1/4)Del**2(Rho)) -0.8976174E-01 Diamond 0.4278094E+00 Metallicity 0.3963990E+01 Ellipticity 0.8264338E-01 Gb(Abramov) 0.1191436E+00 Vb(Abramov) -0.1485255E+00 Hb(Abramov) -0.2938186E-01 Ex_ueg -0.3314273E-01 Ec_ueg -0.5173831E-02 Delta_ex -0.3469083E-01 Delta_ec 0.9900225E-02 Delta_et -0.1221632E+00 Pxc 0.6405839E+01 Qxc -0.3504045E+01 3,-1 20 3 +1 5.861468 4.437143 7.974887 Rho 0.1624027E-01 |GRAD(Rho)| 0.2005753E-16 GRAD(Rho)x 0.1311969E-16 GRAD(Rho)y 0.5149960E-17 GRAD(Rho)z -0.1427081E-16 Laplacian 0.7283200E-01 (-1/4)Del**2(Rho)) -0.1820800E-01 Diamond 0.4706225E-02 Metallicity 0.9854011E+00 Ellipticity -0.1579196E+01 Gb(Abramov) 0.1512903E-01 Vb(Abramov) -0.1205006E-01 Hb(Abramov) 0.3078970E-02 Ex_ueg -0.3037452E-02 Ec_ueg -0.6586903E-03 Delta_ex -0.3935583E-02 Delta_ec 0.1042779E-02 Delta_et -0.8349266E-02 Pxc 0.4611351E+01 Qxc -0.3774129E+01 3,+1 21 3 -1 6.182896 5.197360 7.691520 Rho 0.5443587E-01 |GRAD(Rho)| 0.1786550E-15 GRAD(Rho)x 0.6375997E-16 GRAD(Rho)y 0.1052365E-15 GRAD(Rho)z 0.1295282E-15 Laplacian 0.1337647E+00 (-1/4)Del**2(Rho)) -0.3344117E-01 Diamond 0.1247647E+00 Metallicity 0.4027915E+01 Ellipticity 0.1276179E-01 Gb(Abramov) 0.4474381E-01 Vb(Abramov) -0.5604645E-01 Hb(Abramov) -0.1130264E-01 Ex_ueg -0.1523697E-01 Ec_ueg -0.2661500E-02 Delta_ex -0.1312156E-01 Delta_ec 0.7325613E-02 Delta_et -0.8017453E-01 Pxc 0.5724955E+01 Qxc -0.1791190E+01 3,-1 22 3 -1 5.593843 2.095318 10.176775 Rho 0.1522891E+00 |GRAD(Rho)| 0.1560770E-15 GRAD(Rho)x 0.9699544E-16 GRAD(Rho)y -0.3974956E-16 GRAD(Rho)z 0.1156369E-15 Laplacian 0.5381092E+00 (-1/4)Del**2(Rho)) -0.1345273E+00 Diamond 0.1131811E+01 Metallicity 0.5561488E+01 Ellipticity 0.8398921E-01 Gb(Abramov) 0.2143802E+00 Vb(Abramov) -0.2942331E+00 Hb(Abramov) -0.7985289E-01 Ex_ueg -0.6006346E-01 Ec_ueg -0.8590213E-02 Delta_ex -0.5821169E-01 Delta_ec 0.1397319E-01 Delta_et -0.1872753E+00 Pxc 0.6992080E+01 Qxc -0.4165957E+01 3,-1 23 3 -1 7.034310 4.744956 8.962339 Rho 0.1913675E+00 |GRAD(Rho)| 0.1462988E-14 GRAD(Rho)x -0.5455638E-15 GRAD(Rho)y 0.1187500E-14 GRAD(Rho)z -0.6576770E-15 Laplacian 0.6954284E+00 (-1/4)Del**2(Rho)) -0.1738571E+00 Diamond 0.1888227E+01 Metallicity 0.6297106E+01 Ellipticity 0.2208180E-01 Gb(Abramov) 0.2983709E+00 Vb(Abramov) -0.4228846E+00 Hb(Abramov) -0.1245138E+00 Ex_ueg -0.8144717E-01 Ec_ueg -0.1114242E-01 Delta_ex -0.7936662E-01 Delta_ec 0.1656998E-01 Delta_et -0.2269366E+00 Pxc 0.7309651E+01 Qxc -0.4789783E+01 3,-1 24 3 -1 4.587717 4.213781 6.878559 Rho 0.1355558E+00 |GRAD(Rho)| 0.1205361E-11 GRAD(Rho)x -0.8378884E-12 GRAD(Rho)y -0.7957878E-12 GRAD(Rho)z 0.3428699E-12 Laplacian 0.4910883E+00 (-1/4)Del**2(Rho)) -0.1227721E+00 Diamond 0.8978493E+00 Metallicity 0.5019384E+01 Ellipticity 0.1163385E+00 Gb(Abramov) 0.1845547E+00 Vb(Abramov) -0.2463374E+00 Hb(Abramov) -0.6178266E-01 Ex_ueg -0.5142913E-01 Ec_ueg -0.7525390E-02 Delta_ex -0.5164009E-01 Delta_ec 0.1311135E-01 Delta_et -0.1726213E+00 Pxc 0.6834081E+01 Qxc -0.3938580E+01 3,-1 25 3 -1 6.736333 3.162279 10.050048 Rho 0.9526725E-01 |GRAD(Rho)| 0.3928911E-14 GRAD(Rho)x 0.2201322E-14 GRAD(Rho)y 0.2916944E-14 GRAD(Rho)z -0.1442900E-14 Laplacian 0.3575893E+00 (-1/4)Del**2(Rho)) -0.8939733E-01 Diamond 0.4146673E+00 Metallicity 0.3829434E+01 Ellipticity 0.6015364E-01 Gb(Abramov) 0.1166551E+00 Vb(Abramov) -0.1439129E+00 Hb(Abramov) -0.2725776E-01 Ex_ueg -0.3213487E-01 Ec_ueg -0.5039261E-02 Delta_ex -0.3437056E-01 Delta_ec 0.9921483E-02 Delta_et -0.1218711E+00 Pxc 0.6376901E+01 Qxc -0.3464257E+01 3,-1 26 3 +1 6.093320 3.044077 9.541351 Rho 0.4030950E-01 |GRAD(Rho)| 0.5569302E-10 GRAD(Rho)x 0.3903960E-10 GRAD(Rho)y 0.3933425E-10 GRAD(Rho)z -0.5517217E-11 Laplacian 0.1660047E+00 (-1/4)Del**2(Rho)) -0.4150118E-01 Diamond 0.3237058E-01 Metallicity 0.1967154E+01 Ellipticity -0.2273998E+01 Gb(Abramov) 0.4127399E-01 Vb(Abramov) -0.4104680E-01 Hb(Abramov) 0.2271892E-03 Ex_ueg -0.1020771E-01 Ec_ueg -0.1886674E-02 Delta_ex -0.1120119E-01 Delta_ec 0.1834479E-02 Delta_et -0.1789513E-01 Pxc 0.5410426E+01 Qxc -0.6105923E+01 3,+1 27 3 -1 6.284725 3.598452 9.004017 Rho 0.8262425E-01 |GRAD(Rho)| 0.1623940E-15 GRAD(Rho)x -0.5256348E-16 GRAD(Rho)y -0.1410649E-16 GRAD(Rho)z 0.1530029E-15 Laplacian 0.3221957E+00 (-1/4)Del**2(Rho)) -0.8054892E-01 Diamond 0.3130067E+00 Metallicity 0.3352272E+01 Ellipticity 0.5569787E-01 Gb(Abramov) 0.9870293E-01 Vb(Abramov) -0.1168569E+00 Hb(Abramov) -0.1815401E-01 Ex_ueg -0.2657837E-01 Ec_ueg -0.4285127E-02 Delta_ex -0.2993710E-01 Delta_ec 0.9156123E-02 Delta_et -0.1090984E+00 Pxc 0.6202471E+01 Qxc -0.3269626E+01 3,-1 28 3 -1 4.145715 1.755623 10.448774 Rho 0.2123766E+00 |GRAD(Rho)| 0.1620165E-14 GRAD(Rho)x 0.1225745E-14 GRAD(Rho)y -0.1343733E-15 GRAD(Rho)z -0.1050917E-14 Laplacian 0.7631925E+00 (-1/4)Del**2(Rho)) -0.1907981E+00 Diamond 0.2342665E+01 Metallicity 0.6825854E+01 Ellipticity 0.2452946E-01 Gb(Abramov) 0.3442588E+00 Vb(Abramov) -0.4977194E+00 Hb(Abramov) -0.1534607E+00 Ex_ueg -0.9358238E-01 Ec_ueg -0.1255053E-01 Delta_ex -0.8941059E-01 Delta_ec 0.1760691E-01 Delta_et -0.2429400E+00 Pxc 0.7456448E+01 Qxc -0.5078152E+01 3,-1 29 3 -1 4.123850 1.820537 8.944747 Rho 0.1233656E+00 |GRAD(Rho)| 0.8515013E-15 GRAD(Rho)x 0.6488543E-15 GRAD(Rho)y -0.6663439E-16 GRAD(Rho)z 0.5473595E-15 Laplacian 0.4472296E+00 (-1/4)Del**2(Rho)) -0.1118074E+00 Diamond 0.7234856E+00 Metallicity 0.4710563E+01 Ellipticity 0.7430689E-01 Gb(Abramov) 0.1623176E+00 Vb(Abramov) -0.2128277E+00 Hb(Abramov) -0.5051017E-01 Ex_ueg -0.4535696E-01 Ec_ueg -0.6761028E-02 Delta_ex -0.4589275E-01 Delta_ec 0.1205534E-01 Delta_et -0.1559622E+00 Pxc 0.6708588E+01 Qxc -0.3806840E+01 3,-1 30 3 -1 7.947283 3.522771 9.067266 Rho 0.2119939E+00 |GRAD(Rho)| 0.4364440E-14 GRAD(Rho)x -0.3409382E-14 GRAD(Rho)y 0.2054428E-14 GRAD(Rho)z 0.1789909E-14 Laplacian 0.7525766E+00 (-1/4)Del**2(Rho)) -0.1881442E+00 Diamond 0.2315362E+01 Metallicity 0.6901360E+01 Ellipticity 0.7487585E-02 Gb(Abramov) 0.3418379E+00 Vb(Abramov) -0.4955316E+00 Hb(Abramov) -0.1536937E+00 Ex_ueg -0.9335757E-01 Ec_ueg -0.1252466E-01 Delta_ex -0.8819064E-01 Delta_ec 0.1748613E-01 Delta_et -0.2416742E+00 Pxc 0.7453902E+01 Qxc -0.5043462E+01 3,-1 31 3 -1 7.542356 4.328640 10.297931 Rho 0.2077415E+00 |GRAD(Rho)| 0.2005874E-14 GRAD(Rho)x -0.7121040E-15 GRAD(Rho)y -0.9563476E-15 GRAD(Rho)z -0.1613022E-14 Laplacian 0.7610557E+00 (-1/4)Del**2(Rho)) -0.1902639E+00 Diamond 0.2274127E+01 Metallicity 0.6597847E+01 Ellipticity 0.1625564E-01 Gb(Abramov) 0.3360646E+00 Vb(Abramov) -0.4818654E+00 Hb(Abramov) -0.1458007E+00 Ex_ueg -0.9086908E-01 Ec_ueg -0.1223775E-01 Delta_ex -0.8865122E-01 Delta_ec 0.1765648E-01 Delta_et -0.2432101E+00 Pxc 0.7425309E+01 Qxc -0.5020888E+01 3,-1 32 3 -1 3.164523 4.047088 7.407763 Rho 0.2168822E+00 |GRAD(Rho)| 0.2284792E-15 GRAD(Rho)x 0.2022579E-15 GRAD(Rho)y 0.1230569E-16 GRAD(Rho)z -0.1055606E-15 Laplacian 0.7673611E+00 (-1/4)Del**2(Rho)) -0.1918403E+00 Diamond 0.2427235E+01 Metallicity 0.7030509E+01 Ellipticity 0.1567473E-01 Gb(Abramov) 0.3526826E+00 Vb(Abramov) -0.5135250E+00 Hb(Abramov) -0.1608424E+00 Ex_ueg -0.9623884E-01 Ec_ueg -0.1285571E-01 Delta_ex -0.9045653E-01 Delta_ec 0.1772466E-01 Delta_et -0.2453852E+00 Pxc 0.7486079E+01 Qxc -0.5103427E+01 3,-1 33 3 -1 5.028290 0.798446 9.614493 Rho 0.2134392E+00 |GRAD(Rho)| 0.1608630E-13 GRAD(Rho)x -0.1004657E-13 GRAD(Rho)y -0.1051145E-13 GRAD(Rho)z -0.6880774E-14 Laplacian 0.7646972E+00 (-1/4)Del**2(Rho)) -0.1911743E+00 Diamond 0.2364210E+01 Metallicity 0.6869322E+01 Ellipticity 0.2225093E-01 Gb(Abramov) 0.3463225E+00 Vb(Abramov) -0.5014707E+00 Hb(Abramov) -0.1551482E+00 Ex_ueg -0.9420716E-01 Ec_ueg -0.1262240E-01 Delta_ex -0.8971935E-01 Delta_ec 0.1764808E-01 Delta_et -0.2437072E+00 Pxc 0.7463492E+01 Qxc -0.5083802E+01 3,-1 34 3 -1 5.698854 5.041310 7.137591 Rho 0.2993213E+00 |GRAD(Rho)| 0.8038781E-15 GRAD(Rho)x 0.2855066E-15 GRAD(Rho)y -0.7320281E-15 GRAD(Rho)z 0.1698259E-15 Laplacian -0.1451450E+01 (-1/4)Del**2(Rho)) 0.3628625E+00 Diamond 0.4925894E+01 Metallicity -0.6358780E+01 Ellipticity 0.7859978E-02 Gb(Abramov) 0.1426521E+00 Vb(Abramov) -0.6481666E+00 Hb(Abramov) -0.5055146E+00 Ex_ueg -0.1478774E+00 Ec_ueg -0.1863626E-01 Delta_ex 0.1398189E+00 Delta_ec 0.5238276E-01 Delta_et -0.1203699E+01 Pxc 0.7934928E+01 Qxc 0.2669179E+01 3,-1 35 3 -1 3.737264 3.135994 6.319307 Rho 0.2157152E+00 |GRAD(Rho)| 0.2796200E-14 GRAD(Rho)x 0.3724777E-15 GRAD(Rho)y 0.1397049E-14 GRAD(Rho)z 0.2393376E-14 Laplacian 0.7908641E+00 (-1/4)Del**2(Rho)) -0.1977160E+00 Diamond 0.2471029E+01 Metallicity 0.6760508E+01 Ellipticity 0.3276908E-01 Gb(Abramov) 0.3545875E+00 Vb(Abramov) -0.5114589E+00 Hb(Abramov) -0.1568715E+00 Ex_ueg -0.9554900E-01 Ec_ueg -0.1277655E-01 Delta_ex -0.9300951E-01 Delta_ec 0.1813780E-01 Delta_et -0.2504178E+00 Pxc 0.7478464E+01 Qxc -0.5127939E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 32 19 17 24 30 25 31 27 23 22 28 18 29 33 21 34 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 11 13 4 9 10 12 13 5 6 8 10 11 6 7 10 12 14 15 15 1.757969 1.757241 2.083774 1.962640 1.948662 1.765746 2.091757 1.773221 2.143831 1.807363 1.903581 1.765101 2.064746 1.987049 1.763066 1.629319 1.016907 1.758010 1.757264 2.084025 1.963307 1.949896 1.765811 2.092405 1.773300 2.144252 1.807604 1.904144 1.765123 2.064777 1.987663 1.763083 1.630322 1.016970 21 21 25 23 23 21 25 21 25 23 23 20 24 23 21 23 16 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Mo Mo Mo O O O O O O O O O O O H 2.1221 2.0360 2.1072 -0.7923 -0.8346 -0.9453 -0.8189 -0.8290 -0.8027 -1.0937 -0.8866 -0.9402 -0.8157 -0.8193 0.3128 2.0080 2.0234 1.9793 1.9644 1.9600 1.9394 1.9605 1.9578 1.9630 1.9223 1.9522 1.9377 1.8751 1.9607 0.5212 6.1575 6.1824 6.1733 4.7990 4.8464 4.9791 4.8303 4.8445 4.8103 5.1405 4.9067 4.9747 4.9126 4.8302 0.1660 3.7124 3.7582 3.7402 0.0289 0.0282 0.0267 0.0281 0.0267 0.0293 0.0308 0.0276 0.0278 0.0280 0.0284 0.0000 0.0000 0.0000 0.0000 0.0000 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 9 10 11 12 13 14 15 Mo Mo Mo O O O O O O O O O O O H 3.096363 3.071453 3.076666 -1.079119 -1.124050 -1.231890 -1.111700 -1.125575 -1.093095 -1.320432 -1.048878 -1.226190 -0.797998 -1.110751 0.025196 2.292832 2.287842 2.286948 -0.855630 -0.907742 -1.033609 -0.900462 -0.930446 -0.864516 -0.913031 -0.923962 -1.016336 -0.903075 -0.903114 0.284301 2.664243 2.535978 2.489104 -0.957467 -0.952997 -1.061276 -0.937907 -0.972101 -0.962049 -1.279212 -1.023460 -1.053374 -0.930921 -0.942313 0.383753 -78.56069577 -45.70249642 -127.03573660 156.20044646 139.41585920 -293.48809740 -796.55815914 478.60708970 -436.89383459 -618.02294890 -78.1224 120.0946 -52.3266 -103.2471 -15.1361 -128.7376 Mar03-2024 23:29:13 Nodes: 1 Procs: 1 Mar03-2024 23:29:13 Nodes: 1 Procs: 1 0 Mar03-2024 23:29:14 Nodes: 1 Procs: 1 Mar03-2024 23:29:14 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar03-2024 23:29:15 Nodes: 1 Procs: 1 Mar03-2024 23:29:16 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar03-2024 23:29:17 Nodes: 1 Procs: 24 *** (NO TITLE) *** -3 -4.73101968 -4.73101915 GEOMETRY CONVERGED