ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Feb10-2023 06:51:55 Phosphorus (TZP, 1s frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 526.7859609999999 AuxInfo=1/0/N:3;4;6;13,15,16,17,14;1;2;5;7;8;9;10;11;12/E:;;;(1,2,3,4);;;;;;;;;/CRV:;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;/rA:17OOMoMoOMoO1O1O1O1O1O1O1P4O1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;; 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 Feb10-2023 06:51:54 1 1 Oxygen TZP 1s t21.Mo ADF 2019 Feb10-2023 06:51:53 1 1 Molybdenum TZP 3d t21.P ADF 2019 Feb10-2023 06:51:52 1 1 Phosphorus TZP 1s 1 1 -4.97766451 0.24055388 0.00100000 F 0.11101283 0.00066667 F 0.24055388 0.11101283 0.13059412 0.01000000 F 0.06788549 0.00666667 F Cartesian 526.7859609999999 AuxInfo=1/0/N:3;4;6;13,15,16,17,14;1;2;5;7;8;9;10;11;12/E:;;;(1,2,3,4);;;;;;;;;/CRV:;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;/rA:17OOMoMoOMoO1O1O1O1O1O1O1P4O1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;; 2 2 -5.21485835 0.17389907 0.00100000 F 0.07774579 0.00066667 F 0.17389907 0.07774579 0.29727992 0.01000000 F 0.13098812 0.00666667 F Cartesian 526.7859609999999 AuxInfo=1/0/N:3;4;6;13,15,16,17,14;1;2;5;7;8;9;10;11;12/E:;;;(1,2,3,4);;;;;;;;;/CRV:;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;/rA:17OOMoMoOMoO1O1O1O1O1O1O1P4O1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;; 3 3 -5.10463576 0.46435269 0.00100000 F 0.19526524 0.00066667 F 0.46435269 0.19526524 0.11809432 0.01000000 F 0.04299610 0.00666667 F Cartesian 526.7859609999999 AuxInfo=1/0/N:3;4;6;13,15,16,17,14;1;2;5;7;8;9;10;11;12/E:;;;(1,2,3,4);;;;;;;;;/CRV:;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;/rA:17OOMoMoOMoO1O1O1O1O1O1O1P4O1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;; 4 4 -5.28288658 0.16684469 0.00100000 F 0.06880327 0.00066667 F 0.16684469 0.06880327 0.29512434 0.01000000 F 0.07682059 0.00666667 F Cartesian 526.7859609999999 AuxInfo=1/0/N:3;4;6;13,15,16,17,14;1;2;5;7;8;9;10;11;12/E:;;;(1,2,3,4);;;;;;;;;/CRV:;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;/rA:17OOMoMoOMoO1O1O1O1O1O1O1P4O1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;; 5 5 -5.31711826 0.04532745 0.00100000 F 0.01975234 0.00066667 F 0.04532745 0.01975234 0.10132483 0.01000000 F 0.03284833 0.00666667 F Cartesian 526.7859609999999 AuxInfo=1/0/N:3;4;6;13,15,16,17,14;1;2;5;7;8;9;10;11;12/E:;;;(1,2,3,4);;;;;;;;;/CRV:;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;/rA:17OOMoMoOMoO1O1O1O1O1O1O4P4O1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;; 6 6 -5.32053454 0.05088919 0.00100000 F 0.00916656 0.00066667 F 0.05088919 0.00916656 0.06912781 0.01000000 F 0.02048522 0.00666667 F Cartesian 526.7859609999999 AuxInfo=1/0/N:3;4;6;13,15,16,17,14;1;2;5;7;8;9;10;11;12/E:;;;(1,2,3,4);;;;;;;;;/CRV:;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;/rA:17OOMoMoOMoO1O1O1O1O1O1O4P4O1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;; 7 7 -5.32234876 0.03184215 0.00100000 F 0.00653818 0.00066667 F 0.03184215 0.00653818 0.02303706 0.01000000 F 0.01118705 0.00666667 F Cartesian 526.7859609999999 AuxInfo=1/0/N:3;4;6;13,15,16,17,14;1;2;5;7;8;9;10;11;12/E:;;;(1,2,3,4);;;;;;;;;/CRV:;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;/rA:17OOMoMoOMoO1O1O1O1O1O1O4P4O1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;; 8 8 -5.32310385 0.02313866 0.00100000 F 0.00610559 0.00066667 F 0.02313866 0.00610559 0.04700140 0.01000000 F 0.02129768 0.00666667 F Cartesian 526.7859609999999 AuxInfo=1/0/N:3;4;6;13,15,16,17,14;1;2;5;7;8;9;10;11;12/E:;;;(1,2,3,4);;;;;;;;;/CRV:;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;/rA:17OOMoMoOMoO1O1O1O1O1O1O4P4O1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;; 9 9 -5.32419611 0.01833269 0.00100000 F 0.00428626 0.00066667 F 0.01833269 0.00428626 0.04152105 0.01000000 F 0.01629007 0.00666667 F Cartesian 526.7859609999999 AuxInfo=1/0/N:3;4;6;13,15,16,17,14;1;2;5;7;8;9;10;11;12/E:;;;(1,2,3,4);;;;;;;;;/CRV:;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;/rA:17OOMoMoOMoO1O1O1O1O1O1O4P4O1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;; 10 10 -5.32455849 0.01194569 0.00100000 F 0.00272499 0.00066667 F 0.01194569 0.00272499 0.03169158 0.01000000 F 0.01197691 0.00666667 F Cartesian 526.7859609999999 AuxInfo=1/0/N:3;4;6;13,15,16,17,14;1;2;5;7;8;9;10;11;12/E:;;;(1,2,3,4);;;;;;;;;/CRV:;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;/rA:17OOMoMoOMoO1O1O1O1O1O1O4P4O1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;; 11 11 -5.32479788 0.00414538 0.00100000 F 0.00136524 0.00066667 F 0.00414538 0.00136524 0.01394227 0.01000000 F 0.00623526 0.00666667 T Cartesian 526.7859609999999 AuxInfo=1/0/N:3;4;6;13,15,16,17,14;1;2;5;7;8;9;10;11;12/E:;;;(1,2,3,4);;;;;;;;;/CRV:;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;/rA:17OOMoMoOMoO1O1O1O1O1O1O4P4O1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;; 12 12 -5.32491042 0.00446836 0.00100000 F 0.00133122 0.00066667 F 0.00446836 0.00133122 0.01836183 0.01000000 F 0.00710065 0.00666667 F Cartesian 526.7859609999999 AuxInfo=1/0/N:3;4;6;13,15,16,17,14;1;2;5;7;8;9;10;11;12/E:;;;(1,2,3,4);;;;;;;;;/CRV:;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;/rA:17OOMoMoOMoO1O1O1O1O1O1O4P4O1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;; 13 13 -5.32511462 0.00222361 0.00100000 F 0.00061253 0.00066667 T 0.00222361 0.00061253 0.00565878 0.01000000 T 0.00249540 0.00666667 T Cartesian 526.7859609999999 AuxInfo=1/0/N:3;4;6;13,15,16,17,14;1;2;5;7;8;9;10;11;12/E:;;;(1,2,3,4);;;;;;;;;/CRV:;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;/rA:17OOMoMoOMoO1O1O1O1O1O1O4P4O1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;; 14 14 -5.32513038 0.00175155 0.00100000 F 0.00045131 0.00066667 T 0.00175155 0.00045131 0.01211799 0.01000000 F 0.00437294 0.00666667 T Cartesian 526.7859609999999 AuxInfo=1/0/N:3;4;6;13,15,16,17,14;1;2;5;7;8;9;10;11;12/E:;;;(1,2,3,4);;;;;;;;;/CRV:;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;/rA:17OOMoMoOMoO1O1O1O1O1O1O4P4O1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;; 15 15 CONVERGED -5.32511497 0.00072197 0.00100000 T 0.00023902 0.00066667 T 0.00072197 0.00023902 0.00189620 0.01000000 T 0.00065568 0.00666667 T NOSYM -3 O O Mo Mo O Mo O O O O O O O P O O O 15.99491400 15.99491400 97.90540600 97.90540600 15.99491400 97.90540600 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 30.97376100 15.99491400 15.99491400 15.99491400 1317.42 266.26 1655.40 1.179704 34.554 36.196 43.068 65.361 73.319 74.520 130.967 131.555 132.478 147.096 169.881 170.286 191.468 191.910 206.769 207.200 207.567 238.852 276.662 277.166 287.655 304.386 337.326 337.841 349.892 425.588 426.265 474.765 476.266 496.868 517.060 575.018 585.823 587.163 640.018 640.584 865.490 865.538 877.249 916.687 917.099 924.507 941.056 1126.070 1126.820 O O Mo Mo O Mo O O O O O O O P O O O -0.065 0.041 0.188 -0.086 -0.120 -0.413 -0.033 0.032 -0.068 0.046 0.066 0.129 0.065 -0.045 0.193 0.040 -0.015 -0.063 -0.051 -0.068 -0.034 0.149 -0.230 0.010 -0.038 0.285 0.034 -0.269 0.052 0.001 0.270 0.070 0.024 0.167 0.234 0.010 0.063 0.099 0.002 -0.091 -0.143 -0.001 -0.132 -0.192 -0.135 -0.115 -0.161 -0.119 -0.100 -0.196 0.259 0.125 0.017 -0.357 -0.032 0.022 -0.002 -0.020 0.070 -0.115 0.008 -0.008 -0.002 0.027 -0.119 0.331 -0.071 -0.005 0.115 -0.257 0.191 0.012 -0.255 -0.108 0.013 0.083 0.147 -0.022 0.009 0.297 -0.003 -0.108 -0.144 0.038 0.187 -0.153 0.008 -0.098 0.066 -0.001 0.144 -0.097 -0.002 0.235 -0.103 -0.227 0.182 -0.182 0.228 0.134 -0.091 -0.003 0.012 -0.053 -0.040 -0.042 0.037 0.013 -0.036 -0.012 -0.007 0.033 -0.027 -0.003 0.047 0.013 0.022 -0.005 0.041 0.011 -0.005 0.011 0.007 -0.025 0.087 -0.003 0.012 0.019 -0.007 -0.069 -0.008 0.003 -0.029 -0.024 0.006 0.081 -0.076 0.004 -0.008 0.004 -0.000 0.013 -0.004 -0.001 -0.491 -0.248 -0.016 0.059 0.560 0.013 0.481 -0.325 0.000 -0.094 0.011 0.254 0.042 0.070 0.232 0.002 -0.013 0.006 0.003 0.021 0.032 0.031 -0.064 0.232 -0.017 0.006 0.036 -0.135 -0.195 -0.207 -0.332 0.036 -0.153 0.221 -0.013 -0.184 0.150 -0.347 -0.208 -0.106 0.234 -0.245 0.192 0.310 -0.170 -0.005 0.009 -0.041 0.019 -0.024 0.046 0.021 -0.036 -0.055 0.020 -0.025 0.007 0.027 -0.028 -0.004 -0.021 -0.014 0.030 -0.084 -0.132 -0.147 -0.051 -0.013 0.075 0.038 -0.012 -0.080 0.059 -0.145 0.171 -0.008 -0.088 0.013 -0.136 -0.166 -0.291 -0.018 -0.185 0.010 0.007 0.044 0.009 -0.198 0.180 0.213 0.085 -0.135 0.234 0.250 0.226 -0.264 -0.013 -0.073 -0.004 0.035 0.196 0.002 0.033 0.240 0.213 0.043 0.234 0.022 0.052 0.239 -0.247 -0.166 0.012 0.154 -0.058 -0.059 -0.096 -0.063 -0.038 -0.051 -0.065 0.046 -0.047 -0.062 0.097 -0.136 0.013 0.008 0.089 0.000 -0.075 -0.106 0.364 -0.012 0.296 -0.240 0.015 0.324 -0.068 -0.206 -0.137 -0.015 0.100 -0.149 -0.088 0.172 -0.100 -0.074 0.009 0.006 0.199 -0.027 -0.005 0.226 -0.044 -0.143 0.250 -0.021 0.271 0.245 -0.032 -0.119 -0.083 0.012 -0.169 0.030 -0.076 0.082 -0.057 -0.088 0.068 -0.029 0.106 0.096 0.059 0.066 0.058 0.107 -0.017 -0.192 -0.376 0.228 0.005 0.355 0.011 -0.050 -0.063 -0.048 -0.032 0.320 -0.027 0.006 -0.427 -0.186 0.001 0.355 0.021 0.010 -0.123 -0.002 0.012 -0.048 -0.001 0.053 -0.037 -0.010 -0.025 -0.016 -0.001 0.227 -0.031 0.009 -0.055 -0.013 -0.083 -0.022 0.084 0.029 -0.137 0.087 -0.083 0.157 -0.096 -0.042 -0.161 -0.069 0.046 0.136 0.009 0.103 -0.023 -0.211 0.199 -0.030 -0.017 -0.340 -0.020 0.035 0.540 -0.014 0.039 -0.353 0.028 0.178 0.124 0.013 -0.028 -0.330 -0.048 0.002 0.118 0.009 -0.001 0.050 0.053 0.006 0.023 -0.104 0.001 0.043 0.057 -0.010 0.026 0.189 0.004 0.007 -0.092 -0.009 0.010 -0.104 0.026 -0.043 -0.112 0.051 0.048 -0.083 0.004 -0.018 -0.127 -0.079 -0.004 -0.065 0.115 0.033 -0.061 -0.094 0.041 -0.085 -0.089 -0.048 -0.060 -0.017 -0.009 -0.093 0.072 -0.081 -0.061 0.002 0.076 -0.088 0.010 -0.011 0.085 0.004 -0.002 0.488 0.001 0.003 0.466 0.003 -0.002 0.429 0.004 -0.005 0.439 0.009 0.095 -0.005 0.075 -0.053 0.008 -0.041 -0.015 -0.003 0.039 -0.019 0.006 -0.080 -0.042 -0.001 0.004 0.037 -0.004 0.282 -0.188 0.002 -0.032 -0.446 -0.004 0.024 0.316 -0.002 0.414 0.202 -0.003 -0.328 -0.149 -0.003 -0.366 0.265 0.004 -0.002 -0.001 -0.000 -0.002 -0.003 0.003 -0.048 -0.025 0.003 0.003 0.049 0.004 0.041 -0.031 -0.001 0.002 -0.023 -0.003 0.100 0.122 0.107 0.127 -0.116 -0.125 -0.142 -0.100 0.128 -0.079 0.132 -0.102 0.005 0.128 -0.003 -0.377 -0.319 -0.151 0.028 0.316 0.001 0.006 0.285 0.007 0.109 0.185 0.025 0.328 -0.363 0.149 -0.069 0.195 -0.026 -0.008 -0.096 -0.000 0.004 0.021 -0.000 -0.006 0.027 0.067 0.002 0.010 -0.004 0.013 0.025 -0.065 -0.180 0.014 0.120 -0.031 -0.088 -0.062 -0.058 -0.136 -0.075 -0.041 0.139 -0.068 -0.020 0.096 -0.061 0.187 -0.012 0.144 -0.051 0.357 0.086 -0.136 0.019 -0.033 0.548 -0.036 -0.173 -0.274 -0.052 0.016 -0.093 -0.362 0.093 -0.271 0.107 0.016 0.092 -0.008 0.001 -0.025 0.003 -0.002 -0.019 0.011 0.031 -0.035 0.003 -0.069 -0.019 -0.008 0.035 0.113 -0.015 0.035 0.017 0.076 -0.023 0.011 0.016 0.003 0.004 -0.022 0.004 -0.009 -0.057 -0.014 -0.033 0.003 -0.008 -0.311 0.095 -0.069 0.036 -0.016 0.018 -0.174 -0.045 0.116 -0.095 -0.061 -0.006 -0.354 -0.104 -0.040 -0.066 0.075 -0.010 0.236 0.017 -0.005 0.186 0.014 0.003 0.148 0.037 0.211 0.081 0.014 -0.581 0.128 -0.024 0.368 -0.024 -0.035 -0.005 0.071 0.064 -0.027 0.018 -0.023 -0.008 -0.028 -0.014 0.007 -0.063 0.099 0.034 0.007 0.020 0.002 0.125 -0.253 -0.094 -0.013 -0.123 -0.002 -0.003 -0.386 -0.018 -0.048 0.016 0.015 -0.055 -0.201 0.109 0.089 -0.026 -0.013 -0.017 0.236 0.001 -0.011 0.186 -0.002 0.023 0.094 -0.543 0.001 0.150 0.082 -0.042 0.109 0.461 0.209 -0.020 -0.103 -0.066 -0.110 -0.075 -0.048 0.167 -0.000 -0.066 -0.164 -0.004 -0.039 0.098 -0.060 0.169 -0.020 -0.015 -0.264 -0.251 -0.176 0.188 0.021 0.013 0.333 -0.012 -0.171 -0.172 0.094 0.006 -0.204 0.301 -0.175 -0.221 -0.050 0.007 -0.012 0.005 0.293 -0.022 0.007 -0.033 -0.027 0.015 0.157 0.009 0.006 0.276 -0.030 -0.004 0.187 -0.069 0.037 0.023 0.053 0.127 0.051 0.011 0.027 -0.038 -0.108 0.048 0.023 -0.109 0.241 -0.109 0.032 0.134 0.015 0.131 -0.186 -0.021 -0.050 -0.547 -0.006 0.047 -0.253 -0.022 -0.121 0.045 0.019 -0.033 -0.030 -0.025 0.396 -0.242 -0.011 0.019 -0.056 0.038 0.032 -0.099 -0.004 0.004 -0.044 0.348 0.011 -0.104 -0.100 0.058 -0.076 -0.171 0.199 -0.004 -0.065 0.144 0.176 0.088 0.146 0.036 0.004 0.089 -0.028 0.030 0.055 -0.034 0.025 -0.027 0.061 -0.032 -0.131 0.105 0.031 0.017 -0.235 0.016 -0.123 -0.107 0.028 -0.516 -0.284 -0.003 -0.224 -0.172 0.035 -0.238 0.268 -0.016 -0.047 -0.013 -0.053 -0.095 -0.029 0.006 -0.102 -0.045 -0.083 -0.046 -0.035 0.253 -0.073 0.012 -0.279 0.008 0.090 -0.000 0.073 -0.052 -0.004 0.157 0.074 0.000 -0.142 0.096 -0.000 -0.081 -0.040 0.001 -0.012 -0.172 -0.000 0.383 -0.265 -0.003 0.020 0.279 -0.001 0.037 0.468 0.002 -0.249 -0.117 0.001 -0.424 -0.200 0.000 0.221 -0.156 0.001 0.001 -0.000 0.000 -0.001 0.000 0.001 -0.026 -0.012 -0.001 0.002 0.028 0.002 0.022 -0.015 0.002 -0.005 0.003 0.306 -0.016 -0.022 -0.641 0.074 0.011 0.022 -0.021 -0.033 -0.035 0.004 -0.002 0.275 -0.018 0.074 0.024 -0.025 -0.022 -0.036 -0.060 0.225 -0.010 -0.030 -0.252 0.017 0.242 0.038 -0.008 -0.229 -0.117 0.015 -0.060 -0.106 0.019 0.132 0.180 -0.003 -0.030 -0.042 0.003 -0.093 -0.051 0.098 -0.014 -0.100 0.106 -0.008 -0.008 -0.215 0.018 0.002 -0.531 -0.002 0.002 -0.019 -0.019 -0.049 0.035 -0.068 0.046 -0.000 0.008 -0.021 0.545 0.037 0.041 -0.033 0.241 -0.165 -0.002 0.119 0.125 0.017 0.010 -0.156 -0.030 -0.066 -0.162 -0.018 0.134 0.037 0.031 -0.218 0.148 0.001 -0.182 0.133 0.001 0.042 -0.031 -0.001 0.056 0.016 0.187 0.004 -0.065 -0.182 0.099 -0.069 -0.010 0.176 -0.014 -0.486 -0.099 -0.146 -0.444 0.023 -0.051 0.088 0.034 0.046 0.091 -0.078 0.165 -0.487 -0.055 0.001 0.087 -0.062 -0.086 -0.036 -0.216 0.009 0.013 0.104 0.003 -0.035 0.081 -0.196 0.018 -0.038 0.102 -0.042 0.123 0.186 0.015 -0.006 -0.010 0.063 0.001 0.002 0.007 0.009 -0.008 -0.081 -0.010 0.007 -0.074 0.004 0.010 -0.062 0.173 -0.014 0.100 -0.099 -0.144 0.095 0.026 -0.051 -0.030 0.034 0.046 -0.030 -0.077 0.158 0.103 -0.057 0.004 -0.030 0.074 0.110 0.012 -0.121 0.011 -0.044 -0.137 0.010 0.016 0.051 -0.102 -0.039 0.053 -0.120 0.012 0.066 0.095 -0.041 -0.000 0.000 0.720 -0.001 -0.001 -0.423 -0.019 0.043 0.144 0.045 -0.004 0.143 -0.024 -0.038 0.144 0.025 0.077 0.018 -0.073 -0.006 0.050 -0.066 0.123 -0.011 0.071 0.072 0.009 0.043 -0.041 -0.077 -0.036 -0.021 0.003 -0.143 -0.171 -0.319 0.098 -0.053 0.088 0.080 0.021 -0.111 0.166 -0.379 -0.350 0.136 -0.272 0.442 -0.139 -0.264 0.252 -0.009 0.057 0.001 -0.003 0.015 -0.002 -0.026 0.013 0.070 -0.011 -0.063 -0.017 0.047 -0.012 -0.051 -0.060 0.026 -0.071 0.025 -0.066 0.055 -0.005 -0.045 0.003 0.044 0.093 0.009 0.066 0.047 0.022 0.136 -0.016 -0.011 -0.113 -0.193 -0.323 -0.403 0.018 -0.348 -0.304 0.027 0.435 -0.092 0.084 0.098 -0.013 0.087 -0.123 -0.198 -0.228 0.255 0.055 0.010 -0.003 0.015 0.003 0.002 -0.054 -0.033 -0.020 0.021 -0.018 0.067 -0.028 0.040 -0.051 -0.085 0.009 0.045 0.047 0.073 0.043 0.064 -0.134 0.004 0.085 0.124 0.005 0.038 -0.082 0.044 -0.152 0.012 0.005 -0.102 -0.145 -0.340 0.277 -0.021 0.278 0.183 -0.012 -0.344 -0.114 0.240 0.264 -0.073 0.153 -0.330 -0.154 -0.227 0.271 0.002 -0.002 0.135 -0.000 -0.000 -0.015 0.002 -0.006 -0.042 -0.006 0.001 -0.040 0.003 0.006 -0.041 0.024 0.109 -0.010 -0.140 -0.087 -0.095 0.025 0.024 -0.004 -0.031 0.032 0.003 0.117 -0.131 0.105 0.006 0.076 0.000 0.025 -0.033 -0.022 0.006 -0.005 0.002 -0.005 -0.068 -0.002 0.031 -0.065 -0.033 -0.018 -0.027 0.027 -0.036 -0.054 0.028 0.004 -0.504 0.003 0.000 -0.218 0.002 0.316 -0.097 -0.078 0.063 0.558 0.007 -0.380 0.014 0.071 -0.179 0.023 0.120 0.016 -0.134 -0.066 0.064 0.025 0.002 0.056 -0.030 0.002 0.056 0.113 -0.049 0.011 0.005 -0.003 -0.052 0.023 -0.016 -0.077 0.005 -0.033 -0.017 -0.004 0.027 -0.016 0.031 0.015 -0.058 -0.019 -0.012 -0.027 -0.037 0.020 -0.505 -0.001 -0.003 -0.219 -0.002 0.003 0.417 0.315 0.032 -0.243 0.066 -0.086 0.303 -0.378 0.045 0.100 0.130 -0.021 -0.207 -0.092 -0.034 0.019 0.000 -0.003 -0.059 0.033 0.003 0.164 -0.259 0.042 0.009 0.082 0.002 0.053 -0.002 0.014 0.010 -0.020 -0.000 -0.018 -0.054 0.007 0.017 -0.040 0.005 -0.029 0.034 -0.019 -0.005 -0.028 -0.002 0.156 -0.601 -0.009 -0.061 0.234 -0.010 -0.170 0.181 -0.151 -0.103 -0.365 0.061 0.333 -0.043 0.113 0.273 -0.070 -0.053 0.055 0.245 0.034 -0.077 -0.038 0.000 -0.044 0.038 -0.002 -0.108 -0.120 0.006 0.005 -0.029 0.004 0.012 -0.049 -0.015 0.039 0.004 -0.003 -0.039 0.022 0.019 0.018 -0.002 0.003 0.048 0.033 -0.004 0.029 0.021 0.005 0.608 0.157 -0.011 -0.233 -0.060 -0.011 0.324 0.210 -0.023 -0.209 0.143 0.163 0.109 -0.295 -0.114 -0.270 0.020 -0.110 0.153 0.208 -0.114 0.004 -0.004 0.024 0.005 0.002 0.024 0.116 -0.227 -0.118 -0.005 -0.000 0.024 -0.015 -0.018 -0.002 -0.051 0.004 0.056 0.026 -0.001 -0.002 0.020 -0.043 0.057 -0.011 0.019 -0.002 0.027 0.040 0.057 -0.024 0.011 -0.438 0.006 -0.006 -0.409 -0.067 0.127 0.326 0.157 -0.004 0.315 -0.095 -0.114 0.322 0.043 0.558 0.000 0.457 -0.310 -0.003 -0.064 -0.031 -0.000 0.060 -0.041 -0.000 -0.504 -0.236 0.003 0.006 0.071 0.000 -0.020 0.014 0.000 0.011 0.134 0.000 -0.002 -0.025 -0.000 -0.122 -0.059 0.000 0.021 0.011 0.000 0.111 -0.077 -0.001 -0.001 -0.014 -0.000 0.000 0.002 0.000 -0.002 0.001 -0.002 -0.000 -0.003 0.000 0.002 0.001 0.002 -0.398 0.031 -0.123 0.270 0.373 -0.150 -0.022 0.031 -0.002 -0.028 -0.028 -0.003 0.212 -0.420 -0.159 0.040 -0.002 -0.002 0.012 0.013 0.028 -0.048 0.004 0.001 -0.015 0.001 0.031 0.020 -0.038 0.001 0.010 -0.015 0.027 0.026 0.035 0.002 -0.030 0.011 0.540 0.002 -0.000 0.061 0.023 -0.052 -0.089 -0.054 0.004 -0.094 0.030 0.047 -0.091 0.186 -0.067 0.072 -0.221 -0.415 0.183 0.038 -0.018 0.000 -0.077 0.027 0.000 0.243 -0.558 -0.246 0.015 0.107 0.000 0.018 -0.031 0.023 -0.013 -0.029 -0.000 0.003 -0.045 0.008 -0.028 0.036 -0.001 -0.001 -0.023 -0.035 0.037 0.011 0.001 -0.091 0.473 -0.013 0.007 -0.035 -0.001 0.018 -0.020 0.050 0.011 0.029 -0.011 -0.030 -0.005 -0.032 -0.657 0.037 -0.250 -0.291 -0.324 0.171 0.095 0.055 -0.000 0.052 -0.066 -0.000 -0.121 0.085 0.053 -0.023 0.032 -0.000 -0.035 0.006 0.027 0.038 -0.012 0.001 -0.023 -0.011 -0.032 -0.022 -0.025 -0.001 -0.042 -0.015 0.011 0.001 0.041 0.000 0.461 0.095 0.035 -0.034 -0.007 0.004 0.025 0.015 -0.017 -0.029 0.011 0.040 0.008 -0.025 -0.040 0.046 0.607 -0.016 0.102 -0.075 0.027 -0.030 -0.054 0.005 -0.062 -0.078 -0.013 0.658 0.325 -0.006 -0.068 -0.037 0.008 0.027 0.038 -0.016 0.018 -0.037 -0.047 0.030 0.004 0.010 -0.045 -0.008 -0.026 -0.001 0.018 0.006 0.011 0.030 0.073 0.134 0.137 -0.001 -0.006 -0.006 0.000 0.016 0.004 0.005 -0.005 0.014 0.010 -0.003 -0.009 -0.015 -0.045 -0.493 -0.022 0.632 -0.451 -0.000 -0.056 0.078 -0.012 -0.034 0.043 0.002 0.247 0.122 0.025 -0.076 0.042 0.010 0.002 -0.011 0.003 0.028 0.027 -0.057 0.036 -0.008 0.013 -0.003 -0.034 0.070 0.020 -0.039 -0.016 -0.041 0.022 -0.012 0.141 -0.129 -0.002 -0.007 0.006 0.000 0.002 0.011 -0.014 -0.008 -0.010 0.012 0.015 -0.009 0.002 0.017 0.060 0.013 -0.075 0.048 0.003 -0.011 0.026 -0.126 0.008 0.002 0.027 -0.019 -0.025 -0.017 -0.023 -0.002 0.098 0.013 0.019 -0.028 0.293 -0.022 -0.496 -0.083 0.007 -0.102 0.160 -0.337 0.639 -0.045 0.096 0.129 -0.046 -0.066 -0.138 -0.056 0.059 0.000 -0.001 0.001 -0.000 0.001 -0.006 0.002 0.004 0.004 -0.002 -0.006 0.003 -0.001 0.005 -0.068 0.011 -0.007 0.023 -0.017 0.009 -0.006 0.041 -0.016 -0.024 -0.129 -0.079 -0.033 0.005 -0.020 0.005 0.089 -0.061 -0.090 0.132 0.265 -0.020 -0.449 -0.075 0.006 -0.093 -0.053 0.111 -0.210 0.015 -0.032 -0.043 0.217 0.314 0.655 -0.058 -0.056 0.000 -0.001 -0.001 -0.000 -0.006 -0.000 -0.001 0.004 -0.005 -0.002 0.001 0.004 0.002 0.034 -0.003 0.031 -0.019 -0.028 0.031 -0.008 0.017 -0.103 -0.011 -0.015 -0.104 -0.015 0.030 0.032 0.019 -0.001 -0.103 -0.074 -0.109 0.154 -0.258 0.019 0.448 0.131 -0.011 0.155 0.110 -0.231 0.449 -0.056 0.119 0.153 0.147 0.213 0.454 -0.000 -0.000 -0.037 0.000 0.000 0.015 0.042 -0.087 0.001 -0.097 0.008 0.001 0.055 0.080 0.001 -0.004 0.044 0.005 0.063 -0.051 -0.004 -0.004 -0.019 -0.011 0.036 0.066 -0.050 0.112 0.055 -0.001 0.091 -0.011 0.062 -0.230 -0.339 0.425 -0.114 0.009 0.157 -0.499 0.040 -0.525 -0.008 0.017 -0.026 -0.036 0.079 0.090 -0.051 -0.075 -0.126 0.020 0.006 0.000 -0.006 -0.002 0.000 -0.007 -0.004 0.001 0.016 -0.004 -0.006 0.001 0.011 0.004 0.012 0.118 -0.002 -0.083 0.052 -0.003 -0.042 0.084 0.064 0.043 0.047 -0.043 0.022 0.002 0.005 -0.036 -0.008 -0.024 -0.196 -0.287 0.361 0.044 -0.003 -0.060 0.191 -0.015 0.201 0.050 -0.105 0.160 0.223 -0.471 -0.540 -0.044 -0.064 -0.108 -0.006 0.020 0.002 0.002 -0.006 0.001 -0.010 0.019 -0.007 0.000 -0.008 0.001 0.008 -0.000 0.003 -0.009 -0.001 0.006 0.006 0.006 0.006 0.017 -0.037 -0.033 0.021 0.031 -0.031 0.003 -0.008 0.006 -0.038 0.003 -0.032 -0.115 -0.169 0.214 0.037 -0.003 -0.046 0.204 -0.016 0.218 -0.017 0.036 -0.050 -0.094 0.198 0.230 -0.021 -0.030 -0.046 0.000 -0.000 0.109 -0.001 0.000 0.098 -0.202 0.423 -0.083 0.469 -0.037 -0.082 -0.265 -0.387 -0.080 0.030 -0.002 0.003 -0.018 -0.024 0.003 -0.031 0.065 0.017 -0.040 -0.058 0.017 -0.013 0.027 0.003 0.069 -0.006 0.016 0.163 0.240 -0.295 -0.119 0.009 0.185 -0.282 0.023 -0.291 0.052 -0.109 0.188 0.127 -0.268 -0.301 0.068 0.098 0.186 0.000 0.000 0.014 -0.000 0.000 0.099 -0.136 0.283 -0.066 0.313 -0.025 -0.066 -0.178 -0.260 -0.065 -0.004 0.001 0.002 -0.001 -0.003 -0.001 0.001 0.000 -0.001 0.001 0.000 -0.002 0.001 0.001 -0.000 0.001 0.000 0.003 -0.006 -0.004 0.011 0.001 -0.000 0.001 -0.009 -0.000 -0.015 -0.000 -0.000 -0.000 -0.004 0.001 0.004 -0.000 0.001 -0.001 -0.009 -0.002 0.000 0.531 0.100 -0.001 -0.089 0.151 -0.032 -0.650 0.047 0.118 -0.280 -0.389 -0.084 0.001 0.001 -0.000 -0.002 -0.002 -0.001 -0.000 0.001 0.003 0.000 0.001 -0.002 0.002 -0.003 0.001 -0.000 0.001 -0.001 -0.002 -0.007 0.011 -0.000 -0.000 -0.000 0.002 -0.003 0.004 -0.000 0.001 0.001 0.003 -0.009 -0.015 0.000 0.000 -0.001 0.002 -0.009 -0.000 -0.100 0.531 -0.002 0.278 -0.590 0.119 0.174 -0.029 -0.032 -0.261 -0.400 -0.084 34.553741 36.195661 43.068426 65.360596 73.318829 74.520104 130.966996 131.554863 132.477881 147.095912 169.881263 170.286007 191.467521 191.909819 206.769108 207.200189 207.566896 238.851968 276.662205 277.165541 287.655117 304.386488 337.326212 337.840784 349.891672 425.588008 426.264841 474.764863 476.266345 496.868438 517.060024 575.017556 585.823390 587.163174 640.018043 640.584000 865.489801 865.538026 877.249456 916.686687 917.098744 924.507080 941.056039 1126.070189 1126.819865 380.068780 364.763254 2.185070 2396.753631 198.182992 199.451203 93.110166 91.602113 39.513018 0.110359 63.573732 57.718126 5.668496 3.434195 3171.672849 1737.374060 1784.883530 0.294004 4.325281 1.764593 399.958644 12237.689791 165.659554 168.780901 14.406400 40.999026 41.715793 899.957527 908.884487 670.622828 0.173346 158.520299 489.558715 584.607194 8169.899820 8128.085290 394.617091 399.655954 5796.330456 1633.675155 1637.627860 21.801192 409.851642 1557.387047 1552.112955 3.291814 3.309373 0.023589 39.266073 3.642168 3.725531 3.056589 3.020581 1.312084 0.004069 2.707081 2.463595 0.272045 0.165196 164.381186 90.232201 92.863713 0.017602 0.299945 0.122592 28.838008 933.690370 14.006984 14.292673 1.263476 4.373619 4.457159 107.097332 108.501728 83.521409 0.022466 22.847783 71.886868 86.040125 1310.650867 1305.095852 85.608308 86.706271 1274.542480 375.374441 376.451808 5.052061 96.676348 439.582192 438.385205 1.000000 298.150000 7099.8807 7120.2524 7657.2185 1 NOSYM 298.15 44.704 34.314 74.657 153.675 0.889 0.889 38.321 40.099 2.981 2.981 62.843 68.804 526.7859609999999 AuxInfo=1/0/N:3;4;6;13,15,16,17,14;1;2;5;7;8;9;10;11;12/E:;;;(1,2,3,4);;;;;;;;;/CRV:;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;/rA:17OOMoMoOMoO1O1O1O1O1O1O4P4O1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;; 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 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 -6.835 -6.717 -6.633 -6.630 -6.489 -6.245 -6.243 -5.394 -5.391 -4.517 -3.350 -3.269 -2.730 -2.725 -2.428 -2.415 -2.398 -1.517 -1.515 -1.406 A A A A A A A A A A A A A A A A A A A A 0.00000000026865 0.00017519812482 0.00007853424638 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O Mo Mo O Mo O O O O O O O P O O O -0.9283 -0.9286 2.1519 2.1538 -0.9290 2.1542 -0.7230 -0.7363 -0.7226 -0.7360 -0.7220 -0.7358 -1.1058 1.6418 -0.9448 -0.9450 -0.9445 1.9487 1.9486 1.9734 1.9730 1.9486 1.9731 1.9748 1.9690 1.9748 1.9690 1.9748 1.9690 1.9180 2.7509 1.9000 1.9001 1.9000 4.9493 4.9497 6.1500 6.1492 4.9504 6.1490 4.7148 4.7373 4.7144 4.7370 4.7137 4.7366 5.1502 7.8053 5.0097 5.0097 5.0094 0.0303 0.0302 3.7248 3.7240 0.0300 3.7237 0.0335 0.0301 0.0335 0.0301 0.0335 0.0301 0.0377 0.8020 0.0351 0.0351 0.0351 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 0.0000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O Mo Mo O Mo O O O O O O O P O O O -1.200280 -1.200374 3.065306 3.065284 -1.200620 3.065778 -1.016104 -1.027219 -1.015950 -1.027046 -1.015430 -1.026737 -1.260166 1.915160 -1.040463 -1.040796 -1.040345 -0.979919 -0.979950 2.305931 2.305815 -0.981406 2.306370 -0.760796 -0.815954 -0.760714 -0.816130 -0.759654 -0.815517 -0.873152 1.590679 -0.988480 -0.988941 -0.988182 -1.027326 -1.034258 2.310346 2.306963 -1.034531 2.317473 -0.725198 -0.800129 -0.731368 -0.802403 -0.725809 -0.801521 -0.787167 1.227370 -0.896711 -0.901223 -0.894507 10.85728344 -0.03741765 0.03366936 11.00501311 -0.02262141 -21.86229655 -103.7177 129.6590 -33.0879 -122.2301 -15.5270 -144.9038 Feb10-2023 06:51:51 Nodes: 1 Procs: 1 Feb10-2023 06:51:52 Nodes: 1 Procs: 1 0 Feb10-2023 06:51:52 Nodes: 1 Procs: 1 Feb10-2023 06:51:53 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Feb10-2023 06:51:54 Nodes: 1 Procs: 1 Feb10-2023 06:51:54 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Feb10-2023 06:51:55 Nodes: 1 Procs: 28 *** (NO TITLE) *** -3 -4.97766451 -5.21485835 -5.10463576 -5.28288658 -5.31711826 -5.32053454 -5.32234876 -5.32310385 -5.32419611 -5.32455849 -5.32479788 -5.32491042 -5.32511462 -5.32513038 -5.32511497 GEOMETRY CONVERGED