ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar03-2024 21:13:37 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 Mar03-2024 21:13:37 Nodes: 1 Procs: 1 Mar03-2024 21:13:37 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar03-2024 21:13:38 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.75 0.03 0.81 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 21:13:37 Nodes: 1 Procs: 1 Mar03-2024 21:13:37 Nodes: 1 Procs: 1 0 Mar03-2024 21:13:38 Nodes: 1 Procs: 1 Mar03-2024 21:13:38 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar03-2024 21:13:39 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) 0.44 0.04 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 21:13:37 Nodes: 1 Procs: 1 Mar03-2024 21:13:37 Nodes: 1 Procs: 1 0 Mar03-2024 21:13:38 Nodes: 1 Procs: 1 Mar03-2024 21:13:38 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar03-2024 21:13:39 Nodes: 1 Procs: 1 Mar03-2024 21:13:39 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar03-2024 21:13:40 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 303.8758 AuxInfo=1/1/N:1;9;6;2;3;4;5;7;8/rA:10nMoO1O1OO1OO1O1MoH/rB:s1;s1;s1;;;;s1;s4s5s6s7;s6;/rC:-1.1286,3.0613,-.5655;-2.2103,4.3894,-.1662;-1.7254,2.2475,-2.0069;.6984,3.7335,-.8974;2.2903,5.6766,-2.4114;3.566,4.5582,-.026;1.2525,6.4698,.0781;-1.1023,1.9192,.7738;1.9221,5.1412,-.804;3.6416,4.6967,.9426;/R:/0/N:9,1,6,5,7,2,3,8,4/E:(4,5)(6,7,8)/CRV:4.1,5.1,6.1,7.1,8.1 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.Mo ADF 2019 Mar03-2024 21:13:38 1 1 Molybdenum TZP 3d t21.O ADF 2019 Mar03-2024 21:13:39 1 1 Oxygen TZP 1s t21.H ADF 2019 Mar03-2024 21:13:37 1 1 Hydrogen TZP 1 1 -2.95895922 0.00086838 0.00100000 T 0.00031091 0.00066667 T 0.00086838 0.00031091 0.00349854 0.01000000 T 0.00142711 0.00666667 T Cartesian 303.8758 AuxInfo=1/1/N:1;9;6;2;3;4;5;7;8/rA:10nMoO1O1OO1OO1O1MoH/rB:s1;s1;s1;;;;s1;s4s5s6s7;s6;/rC:-1.1277,3.0612,-.5657;-2.2071,4.3903,-.1639;-1.728,2.2477,-2.0064;.6993,3.7324,-.8999;2.2919,5.677,-2.4118;3.5654,4.5591,-.025;1.2509,6.4692,.077;-1.1006,1.9193,.7736;1.9221,5.1413,-.805;3.6381,4.6958,.9441;/R:/0/N:9,1,6,5,7,2,3,8,4/E:(4,5)(6,7,8)/CRV:4.1,5.1,6.1,7.1,8.1 2 2 -2.95895906 0.00044359 0.00100000 T 0.00017219 0.00066667 T 0.00044359 0.00017219 0.03351332 0.01000000 F 0.01388094 0.00666667 F Cartesian 303.8758 AuxInfo=1/1/N:1;9;6;2;3;4;5;7;8/rA:10nMoO1O1OO1OO1O1MoH/rB:s1;s1;s1;;;;s1;s4s5s6s7;s6;/rC:-1.119,3.0616,-.5658;-2.1786,4.3979,-.1394;-1.7507,2.2565,-2.0006;.7076,3.7229,-.9228;2.3084,5.6785,-2.4165;3.5578,4.5665,-.0138;1.2346,6.4638,.0624;-1.0819,1.9159,.7693;1.9216,5.1413,-.8147;3.6046,4.6885,.959;/R:/0/N:9,1,6,5,7,2,3,8,4/E:(4,5)(6,7,8)/CRV:4.1,5.1,6.1,7.1,8.1 3 3 -2.95893730 0.00230108 0.00100000 F 0.00079127 0.00066667 F 0.00230108 0.00079127 0.00504586 0.01000000 T 0.00228743 0.00666667 T Cartesian 303.8758 AuxInfo=1/1/N:1;9;6;2;3;4;5;7;8/rA:10nMoO1O1OO1OO1O1MoH/rB:s1;s1;s1;;;;s1;s4s5s6s7;s6;/rC:-1.1173,3.0628,-.5656;-2.1748,4.4003,-.1374;-1.753,2.2579,-1.9984;.7092,3.7208,-.9279;2.3104,5.6796,-2.4166;3.5561,4.5666,-.0122;1.2303,6.4609,.0612;-1.0776,1.9169,.7694;1.9209,5.1404,-.8161;3.6002,4.6874,.9609;/R:/0/N:9,1,6,5,7,2,3,8,4/E:(4,5)(6,7,8)/CRV:4.1,5.1,6.1,7.1,8.1 4 4 -2.95893491 0.00191247 0.00100000 F 0.00067760 0.00066667 F 0.00191247 0.00067760 0.07661335 0.01000000 F 0.03871435 0.00666667 F Cartesian 303.8758 AuxInfo=1/1/N:1;9;6;2;3;4;5;7;8/rA:10nMoO1O1OO1OO1O1MoH/rB:s1;s1;s1;;;;s1;s4s5s6s7;s6;/rC:-1.092,3.0771,-.5614;-2.1109,4.4252,-.075;-1.7982,2.2988,-1.9726;.7284,3.6934,-1.0045;2.3558,5.6794,-2.4236;3.522,4.5672,.024;1.1693,6.4314,.019;-1.0075,1.9094,.7538;1.9126,5.1276,-.8412;3.5249,4.6839,.9985;/R:/0/N:9,1,6,5,7,2,3,8,4/E:(4,5)(6,7,8)/CRV:4.1,5.1,6.1,7.1,8.1 5 5 -2.95872803 0.00237411 0.00100000 F 0.00089752 0.00066667 F 0.00237411 0.00089752 0.01393017 0.01000000 F 0.00593277 0.00666667 T Cartesian 303.8758 AuxInfo=1/1/N:1;9;6;2;3;4;5;7;8/rA:10nMoO1O1OO1OO1O1MoH/rB:s1;s1;s1;;;;s1;s4s5s6s7;s6;/rC:-1.0981,3.0728,-.5619;-2.1244,4.4158,-.0775;-1.7967,2.2918,-1.9765;.7216,3.7028,-.9976;2.3567,5.6793,-2.4231;3.526,4.5665,.0218;1.1832,6.4423,.019;-1.0131,1.9079,.7551;1.9161,5.1314,-.8386;3.533,4.6827,.9964;/R:/0/N:9,1,6,5,7,2,3,8,4/E:(4,5)(6,7,8)/CRV:4.1,5.1,6.1,7.1,8.1 6 6 -2.95882237 0.00082876 0.00100000 T 0.00028525 0.00066667 T 0.00082876 0.00028525 0.03193379 0.01000000 F 0.01291538 0.00666667 F Cartesian 303.8758 AuxInfo=1/1/N:1;9;6;2;3;4;5;7;8/rA:10nMoO1O1OO1OO1O1MoH/rB:s1;s1;s1;;;;s1;s4s5s6s7;s6;/rC:-1.1078,3.0702,-.5625;-2.1501,4.4076,-.096;-1.7802,2.2838,-1.9857;.7146,3.7105,-.9741;2.3425,5.6758,-2.4202;3.5363,4.5638,.0115;1.2005,6.4497,.0314;-1.0345,1.908,.7578;1.918,5.1325,-.8295;3.565,4.6917,.9842;/R:/0/N:9,1,6,5,7,2,3,8,4/E:(4,5)(6,7,8)/CRV:4.1,5.1,6.1,7.1,8.1 7 7 -2.95890732 0.00106966 0.00100000 F 0.00034988 0.00066667 T 0.00106966 0.00034988 0.01951472 0.01000000 F 0.00862184 0.00666667 F Cartesian 303.8758 AuxInfo=1/1/N:1;9;6;2;3;4;5;7;8/rA:10nMoO1O1OO1OO1O1MoH/rB:s1;s1;s1;;;;s1;s4s5s6s7;s6;/rC:-1.103,3.072,-.5623;-2.137,4.4104,-.0814;-1.7923,2.2881,-1.9796;.7169,3.7081,-.9919;2.3551,5.6774,-2.4218;3.5286,4.5641,.0195;1.1912,6.4469,.0217;-1.018,1.9076,.7552;1.9173,5.1321,-.8355;3.5455,4.6867,.9932;/R:/0/N:9,1,6,5,7,2,3,8,4/E:(4,5)(6,7,8)/CRV:4.1,5.1,6.1,7.1,8.1 8 8 CONVERGED -2.95886871 0.00027302 0.00100000 T 0.00011814 0.00066667 T 0.00027302 0.00011814 0.00610491 0.01000000 T 0.00222179 0.00666667 T NOSYM -1 Mo O O O O O O O Mo H 97.90540600 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 97.90540600 1.00782500 1.000000 298.150000 957.7861 4884.6345 4931.4295 1 NOSYM 298.15 43.079 31.512 31.029 105.620 0.889 0.889 23.604 25.381 2.981 2.981 28.042 34.003 437.21 67.02 528.90 0.817031 -55.463 -30.230 22.614 113.812 140.512 153.485 179.601 222.301 232.474 257.817 279.441 305.058 306.836 313.255 401.226 648.336 738.733 764.940 854.279 858.472 909.082 911.603 943.044 3622.682 Mo O O O O O O O Mo H 0.008 0.005 -0.001 0.005 -0.020 0.062 -0.119 -0.085 0.112 -0.081 0.089 -0.278 0.240 0.093 0.078 -0.142 -0.111 0.153 -0.064 -0.029 -0.018 0.207 0.065 0.039 -0.011 0.001 -0.026 -0.494 -0.626 0.226 0.013 -0.006 0.023 0.142 -0.029 0.364 -0.122 0.354 -0.111 0.044 -0.058 0.078 0.166 -0.247 -0.058 -0.090 0.192 0.263 -0.149 0.115 -0.322 -0.003 -0.294 -0.231 -0.008 -0.002 -0.023 -0.265 0.241 0.260 -0.097 -0.052 0.017 -0.402 -0.311 0.082 0.124 -0.082 -0.073 -0.222 0.342 0.133 0.143 -0.150 -0.067 -0.039 -0.245 -0.008 0.423 0.341 -0.090 0.090 -0.142 -0.074 0.076 0.091 -0.001 0.172 0.137 -0.061 -0.017 -0.004 0.020 -0.060 -0.028 -0.007 0.057 0.018 -0.026 -0.002 0.011 0.055 0.050 0.050 0.008 0.068 0.107 -0.032 -0.029 -0.043 0.011 -0.081 -0.029 0.001 0.021 -0.002 -0.023 -0.413 -0.879 0.103 -0.082 0.029 -0.063 -0.203 -0.113 0.077 -0.257 -0.121 0.103 -0.034 0.020 -0.041 -0.010 -0.042 0.026 0.277 0.430 0.017 -0.033 -0.101 -0.002 0.263 0.086 -0.044 0.078 -0.062 0.041 0.332 0.598 -0.006 -0.039 -0.180 -0.055 0.442 0.187 -0.087 -0.542 -0.137 0.158 -0.043 0.092 0.047 0.135 0.080 0.044 0.085 0.157 -0.031 0.271 0.219 0.029 -0.334 -0.055 0.078 0.038 0.094 0.016 -0.092 -0.231 0.022 0.014 0.015 -0.043 0.057 0.034 0.001 -0.048 -0.030 0.008 0.021 -0.020 0.108 -0.097 -0.182 -0.022 0.021 -0.041 -0.087 0.007 0.101 -0.034 0.185 0.056 -0.020 -0.035 0.007 0.050 -0.275 -0.892 0.028 -0.002 0.006 -0.017 0.021 0.020 0.000 -0.014 -0.016 -0.002 0.024 -0.036 0.136 -0.252 0.054 -0.133 -0.172 0.093 0.345 0.272 -0.057 0.192 0.095 0.024 -0.010 0.013 -0.019 -0.073 -0.685 -0.018 0.371 -0.010 0.009 -0.048 -0.144 -0.136 0.043 -0.318 -0.106 0.164 0.255 -0.084 0.484 -0.071 0.241 -0.062 -0.085 -0.406 0.080 -0.409 -0.144 -0.163 -0.023 0.039 -0.039 0.138 0.088 -0.035 0.137 -0.020 0.026 0.013 -0.033 0.017 0.109 0.050 -0.034 0.039 0.034 -0.033 -0.236 0.408 -0.303 -0.497 -0.132 -0.160 0.093 -0.077 0.169 -0.258 -0.081 -0.137 -0.126 -0.034 0.036 0.131 0.010 0.057 -0.080 -0.389 0.212 0.143 0.072 -0.017 -0.319 -0.316 0.041 -0.224 -0.036 0.245 0.228 -0.162 -0.324 -0.128 -0.173 -0.053 -0.019 0.025 0.018 0.141 0.119 0.060 -0.411 -0.026 -0.085 -0.021 0.025 0.032 -0.242 -0.380 0.075 -0.051 0.112 -0.012 0.169 0.247 0.248 0.274 -0.634 0.253 -0.011 -0.002 -0.005 -0.016 0.032 0.013 0.007 -0.002 0.004 0.002 0.016 -0.036 -0.133 -0.306 -0.422 0.003 -0.006 0.003 0.007 -0.016 0.005 -0.020 -0.022 -0.119 0.148 -0.193 0.667 0.199 -0.137 -0.219 0.011 -0.028 -0.006 -0.026 0.057 0.023 0.005 -0.002 0.007 0.025 0.038 -0.054 -0.238 0.470 0.289 -0.000 -0.011 0.004 -0.012 -0.042 0.012 0.015 0.001 -0.021 0.048 -0.013 0.070 -0.011 -0.054 0.017 -0.041 0.196 0.089 0.264 -0.504 -0.216 -0.068 0.025 -0.066 -0.190 -0.338 0.521 -0.065 0.031 0.002 -0.005 0.103 -0.046 0.024 0.331 -0.106 -0.221 -0.068 0.057 0.004 0.131 0.013 0.135 0.009 -0.148 0.470 -0.506 -0.450 -0.059 -0.146 -0.129 0.031 -0.073 0.044 -0.021 0.068 0.111 0.163 -0.033 0.058 0.104 0.160 0.024 -0.071 -0.248 0.070 0.005 0.002 -0.001 -0.014 0.015 0.005 -0.010 -0.011 -0.019 -0.086 -0.064 -0.013 -0.026 0.009 -0.003 -0.695 0.258 -0.314 0.006 -0.026 -0.036 0.001 -0.015 0.017 0.125 -0.026 0.063 0.389 -0.292 -0.281 0.002 0.001 -0.000 -0.003 0.003 0.001 -0.002 -0.002 -0.004 -0.021 -0.014 -0.001 -0.008 -0.009 0.034 0.007 -0.017 -0.067 -0.013 0.008 -0.005 -0.000 -0.004 0.004 0.014 0.001 0.008 -0.898 0.422 -0.090 -0.068 -0.027 0.016 0.085 -0.077 -0.034 0.056 0.057 0.096 0.657 0.543 -0.022 0.021 0.054 -0.076 -0.118 0.045 -0.089 -0.028 0.100 0.028 0.005 0.087 -0.096 -0.039 -0.107 0.017 -0.340 0.188 -0.108 0.058 -0.046 0.181 -0.060 0.068 -0.016 -0.261 -0.263 -0.517 -0.008 -0.002 -0.011 -0.000 -0.000 0.001 0.001 -0.001 0.001 0.001 -0.001 -0.001 -0.030 0.478 -0.564 0.000 0.001 -0.000 -0.001 0.001 0.000 -0.050 0.179 0.062 0.458 -0.587 -0.216 -0.182 -0.249 -0.386 0.021 0.001 -0.006 -0.001 -0.001 0.005 0.001 0.001 0.002 -0.001 0.006 0.004 0.019 -0.251 0.228 -0.002 -0.003 -0.002 0.011 -0.004 0.002 -0.010 -0.001 0.003 0.061 -0.079 -0.029 0.035 0.039 0.071 -0.052 -0.049 -0.013 0.177 0.206 -0.631 0.035 -0.008 -0.030 0.229 -0.403 -0.281 -0.004 0.057 -0.065 -0.064 0.039 0.158 -0.409 0.048 -0.019 -0.074 -0.021 0.016 0.342 -0.429 -0.157 0.221 0.242 0.430 -0.202 -0.153 0.014 -0.033 -0.040 0.114 -0.007 -0.000 0.005 -0.046 0.069 0.052 -0.016 0.350 -0.396 0.031 0.015 -0.027 0.065 -0.005 0.004 0.016 0.006 -0.003 -0.015 0.014 0.006 -0.009 -0.010 -0.016 -0.166 -0.126 0.004 0.143 0.208 -0.542 0.052 -0.017 0.020 -0.318 0.584 0.358 -0.001 -0.013 0.015 0.036 -0.111 0.029 -0.068 0.065 0.029 -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 -0.000 0.001 -0.002 -0.007 -0.062 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.033 0.120 0.990 -55.463437 -30.230131 22.613604 113.812482 140.512463 153.485132 179.601226 222.300769 232.473949 257.816811 279.440689 305.057789 306.836237 313.254801 401.225973 648.335951 738.733479 764.939566 854.278802 858.472194 909.081740 911.602727 943.044417 3622.681694 1514.168406 180.764180 1026.486824 4384.146584 64.761656 326.219410 841.846520 291.306305 430.006306 443.944144 223.761060 60.679300 61.818252 92.974179 581.917250 3330.255408 364.104321 8590.706925 2501.506536 2367.579774 2000.297683 24.213184 515.624522 358.111343 -21.050336 -1.369716 5.818369 125.069966 2.280924 12.550302 37.898349 16.231884 25.056891 28.689147 15.673003 4.639816 4.754463 7.300257 58.523237 541.197419 67.420456 1647.153595 535.647820 509.458631 455.801381 5.532680 121.883181 325.181870 -55.463 -30.230 91.583 64.661 -0.100 -0.025 -0.098 0.017 -0.039 0.032 20.616 1.888 0.00489456 0.00261961 15.420146 16.556272 1.000000 298.150000 957.7861 4884.6345 4931.4295 1 NOSYM 298.15 43.079 31.512 38.964 113.555 0.889 0.889 24.803 26.581 2.981 2.981 31.968 37.930 303.8758 AuxInfo=1/1/N:1;9;6;2;3;4;5;7;8/rA:10nMoO1O1OO1OO1O1MoH/rB:s1;s1;s1;;;;s1;s4s5s6s7;s6;/rC:-1.103,3.072,-.5623;-2.137,4.4104,-.0814;-1.7923,2.2881,-1.9796;.7169,3.7081,-.9919;2.3551,5.6774,-2.4218;3.5286,4.5641,.0195;1.1912,6.4469,.0217;-1.018,1.9076,.7552;1.9173,5.1321,-.8355;3.5455,4.6867,.9932;/R:/0/N:9,1,6,5,7,2,3,8,4/E:(4,5)(6,7,8)/CRV:4.1,5.1,6.1,7.1,8.1 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 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 -8.582 -8.287 -8.037 -7.875 -7.659 -7.419 -7.350 -6.813 -6.797 -6.450 -3.289 -3.254 -2.468 -2.081 -1.962 -1.378 -0.884 -0.794 -0.361 -0.061 A A A A A A A A A A A A A A A A A A A A 0.00000000015793 0.00005062145137 0.00003842496547 1 2 3 4 5 6 7 8 9 10 42 42 8 8 8 8 8 8 8 1 -1.102957 3.071987 -0.562278 1.917307 5.132146 -0.835501 -2.136987 4.410398 -0.081443 -1.792278 2.288140 -1.979564 0.716941 3.708116 -0.991908 2.355119 5.677447 -2.421773 3.528563 4.564080 0.019519 1.191164 6.446854 0.021667 -1.018018 1.907551 0.755247 3.545457 4.686721 0.993221 1 3 -3 -1.102957 3.071987 -0.562278 Rho 0.1240648E+06 3,-3 2 3 -3 1.917307 5.132146 -0.835501 Rho 0.1240650E+06 3,-3 3 3 -3 -2.136987 4.410398 -0.081443 Rho 0.3193399E+03 3,-3 4 3 -3 -1.792278 2.288140 -1.979564 Rho 0.3193315E+03 3,-3 5 3 -3 0.716941 3.708116 -0.991908 Rho 0.3189073E+03 3,-3 6 3 -3 2.355119 5.677447 -2.421773 Rho 0.3194493E+03 3,-3 7 3 -3 3.528563 4.564080 0.019519 Rho 0.3187830E+03 3,-3 8 3 -3 1.191164 6.446854 0.021667 Rho 0.3194665E+03 3,-3 9 3 -3 -1.018018 1.907551 0.755247 Rho 0.3193330E+03 3,-3 10 3 -3 3.545457 4.686721 0.993221 Rho 0.4581698E+00 3,-3 11 3 -1 3.537806 4.660698 0.774098 Rho 0.3308677E+00 |GRAD(Rho)| 0.6645301E-15 GRAD(Rho)x 0.5493250E-15 GRAD(Rho)y 0.2950136E-15 GRAD(Rho)z 0.2298026E-15 Laplacian -0.1723521E+01 (-1/4)Del**2(Rho)) 0.4308802E+00 Diamond 0.6272751E+01 Metallicity -0.6328302E+01 Ellipticity 0.1820505E-02 Gb(Abramov) 0.1672032E+00 Vb(Abramov) -0.7652866E+00 Hb(Abramov) -0.5980834E+00 Ex_ueg -0.1690146E+00 Ec_ueg -0.2094750E-01 Delta_ex 0.1738857E+00 Delta_ec 0.6015304E-01 Delta_et -0.1447522E+01 Pxc 0.8068483E+01 Qxc 0.2890722E+01 3,-1 12 3 -1 -1.059934 2.449183 0.141871 Rho 0.2148005E+00 |GRAD(Rho)| 0.5232201E-15 GRAD(Rho)x -0.4737625E-16 GRAD(Rho)y 0.3716103E-15 GRAD(Rho)z -0.3652677E-15 Laplacian 0.7703178E+00 (-1/4)Del**2(Rho)) -0.1925794E+00 Diamond 0.2394520E+01 Metallicity 0.6891843E+01 Ellipticity 0.1112175E-01 Gb(Abramov) 0.3495908E+00 Vb(Abramov) -0.5066022E+00 Hb(Abramov) -0.1570114E+00 Ex_ueg -0.9500915E-01 Ec_ueg -0.1271456E-01 Delta_ex -0.9049377E-01 Delta_ec 0.1768724E-01 Delta_et -0.2441286E+00 Pxc 0.7472466E+01 Qxc -0.5116331E+01 3,-1 13 3 -1 -1.473494 2.652411 -1.318673 Rho 0.2149532E+00 |GRAD(Rho)| 0.7400271E-15 GRAD(Rho)x 0.5755216E-15 GRAD(Rho)y 0.4469081E-15 GRAD(Rho)z -0.1291827E-15 Laplacian 0.7695073E+00 (-1/4)Del**2(Rho)) -0.1923768E+00 Diamond 0.2393811E+01 Metallicity 0.6907277E+01 Ellipticity 0.1091137E-01 Gb(Abramov) 0.3497179E+00 Vb(Abramov) -0.5070589E+00 Hb(Abramov) -0.1573411E+00 Ex_ueg -0.9509920E-01 Ec_ueg -0.1272491E-01 Delta_ex -0.9041366E-01 Delta_ec 0.1766252E-01 Delta_et -0.2437888E+00 Pxc 0.7473469E+01 Qxc -0.5118957E+01 3,-1 14 3 -1 1.271436 4.386949 -0.911693 Rho 0.1565383E+00 |GRAD(Rho)| 0.6143417E-14 GRAD(Rho)x 0.4222940E-14 GRAD(Rho)y 0.4448753E-14 GRAD(Rho)z 0.3419811E-15 Laplacian 0.6429761E+00 (-1/4)Del**2(Rho)) -0.1607440E+00 Diamond 0.1354705E+01 Metallicity 0.4872882E+01 Ellipticity 0.1828370E-01 Gb(Abramov) 0.2377105E+00 Vb(Abramov) -0.3146769E+00 Hb(Abramov) -0.7696644E-01 Ex_ueg -0.6230828E-01 Ec_ueg -0.8863363E-02 Delta_ex -0.6962158E-01 Delta_ec 0.1585852E-01 Delta_et -0.2116390E+00 Pxc 0.7029869E+01 Qxc -0.4390168E+01 3,-1 15 3 -1 1.527947 5.837499 -0.378053 Rho 0.2323244E+00 |GRAD(Rho)| 0.4128020E-14 GRAD(Rho)x 0.1730387E-14 GRAD(Rho)y -0.3169231E-14 GRAD(Rho)z -0.2000570E-14 Laplacian 0.8274852E+00 (-1/4)Del**2(Rho)) -0.2068713E+00 Diamond 0.2856867E+01 Metallicity 0.7311574E+01 Ellipticity 0.8416424E-02 Gb(Abramov) 0.3900067E+00 Vb(Abramov) -0.5731421E+00 Hb(Abramov) -0.1831354E+00 Ex_ueg -0.1054819E+00 Ec_ueg -0.1391013E-01 Delta_ex -0.9937000E-01 Delta_ec 0.1887789E-01 Delta_et -0.2629551E+00 Pxc 0.7583100E+01 Qxc -0.5263830E+01 3,-1 16 3 -1 -0.150357 3.417490 -0.781343 Rho 0.1177130E+00 |GRAD(Rho)| 0.2401695E-12 GRAD(Rho)x 0.2208340E-12 GRAD(Rho)y 0.7460255E-13 GRAD(Rho)z -0.5786351E-13 Laplacian 0.5087293E+00 (-1/4)Del**2(Rho)) -0.1271823E+00 Diamond 0.7674903E+00 Metallicity 0.3829719E+01 Ellipticity 0.1027114E-01 Gb(Abramov) 0.1659670E+00 Vb(Abramov) -0.2047516E+00 Hb(Abramov) -0.3878465E-01 Ex_ueg -0.4260731E-01 Ec_ueg -0.6410007E-02 Delta_ex -0.5148183E-01 Delta_ec 0.1360900E-01 Delta_et -0.1742127E+00 Pxc 0.6646999E+01 Qxc -0.3782927E+01 3,-1 17 3 -1 2.150478 5.425968 -1.684852 Rho 0.2301477E+00 |GRAD(Rho)| 0.3148688E-15 GRAD(Rho)x -0.6207057E-17 GRAD(Rho)y -0.2454634E-15 GRAD(Rho)z -0.1971080E-15 Laplacian 0.8069073E+00 (-1/4)Del**2(Rho)) -0.2017268E+00 Diamond 0.2739563E+01 Metallicity 0.7381317E+01 Ellipticity 0.1304886E-01 Gb(Abramov) 0.3826528E+00 Vb(Abramov) -0.5635788E+00 Hb(Abramov) -0.1809260E+00 Ex_ueg -0.1041663E+00 Ec_ueg -0.1376071E-01 Delta_ex -0.9657900E-01 Delta_ec 0.1830879E-01 Delta_et -0.2542879E+00 Pxc 0.7569834E+01 Qxc -0.5275007E+01 3,-1 18 3 -1 -1.657622 3.786061 -0.304948 Rho 0.2158146E+00 |GRAD(Rho)| 0.3340906E-15 GRAD(Rho)x 0.1692982E-15 GRAD(Rho)y -0.2509386E-15 GRAD(Rho)z -0.1413664E-15 Laplacian 0.7762776E+00 (-1/4)Del**2(Rho)) -0.1940694E+00 Diamond 0.2428799E+01 Metallicity 0.6892829E+01 Ellipticity 0.1076327E-01 Gb(Abramov) 0.3523275E+00 Vb(Abramov) -0.5105855E+00 Hb(Abramov) -0.1582581E+00 Ex_ueg -0.9560770E-01 Ec_ueg -0.1278329E-01 Delta_ex -0.9131718E-01 Delta_ec 0.1782286E-01 Delta_et -0.2461608E+00 Pxc 0.7479114E+01 Qxc -0.5123597E+01 3,-1 19 3 -1 2.754516 4.843283 -0.360030 Rho 0.1463538E+00 |GRAD(Rho)| 0.1896254E-13 GRAD(Rho)x -0.5174355E-15 GRAD(Rho)y -0.6415217E-14 GRAD(Rho)z 0.1783690E-13 Laplacian 0.5538597E+00 (-1/4)Del**2(Rho)) -0.1384649E+00 Diamond 0.1099562E+01 Metallicity 0.5056930E+01 Ellipticity 0.1100404E+00 Gb(Abramov) 0.2090112E+00 Vb(Abramov) -0.2795575E+00 Hb(Abramov) -0.7054627E-01 Ex_ueg -0.5696270E-01 Ec_ueg -0.8210518E-02 Delta_ex -0.5922263E-01 Delta_ec 0.1431966E-01 Delta_et -0.1903646E+00 Pxc 0.6937772E+01 Qxc -0.4135758E+01 3,-1 1 2 3 4 5 6 7 8 9 18 13 16 12 14 17 19 11 15 1 1 1 1 4 5 6 6 7 2 3 4 8 9 9 9 10 9 1.758342 1.760193 1.975163 1.760396 1.869011 1.733578 1.910472 0.981540 1.729300 1.758436 1.760285 1.975465 1.760491 1.869330 1.733649 1.911668 0.981752 1.729353 21 21 23 21 23 21 23 17 21 1 2 3 4 5 6 7 8 9 10 Mo O O O O O O O Mo H 2.0636 -0.8099 -0.8129 -0.9962 -0.7309 -0.7595 -0.7293 -0.8121 2.2571 0.3300 1.9881 1.9686 1.9677 1.9416 1.9804 1.8882 1.9820 1.9675 1.9697 0.5735 6.1990 4.8119 4.8161 5.0289 4.7174 4.8403 4.7132 4.8155 6.1330 0.0964 3.7493 0.0294 0.0291 0.0257 0.0331 0.0309 0.0341 0.0291 3.6401 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 Mo O O O O O O O Mo H 3.043600 -1.094691 -1.097970 -1.266973 -1.005929 -0.697290 -1.002918 -1.097465 3.097097 0.122539 2.280028 -0.882646 -0.879540 -0.992398 -0.748659 -0.812676 -0.765711 -0.880840 2.275133 0.407308 3.282227 -1.135455 -1.125122 -1.538893 -1.052877 -1.044349 -1.077949 -1.140512 3.454824 0.378106 6.70736601 -17.15771768 5.44959452 19.21130176 23.28873592 18.20082757 8.11928320 -50.66956438 27.17593420 27.38082846 -50.3487 76.4464 -44.4463 -59.4862 -2.6801 -80.5149 Mar03-2024 21:13:37 Nodes: 1 Procs: 1 Mar03-2024 21:13:37 Nodes: 1 Procs: 1 0 Mar03-2024 21:13:38 Nodes: 1 Procs: 1 Mar03-2024 21:13:38 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar03-2024 21:13:39 Nodes: 1 Procs: 1 Mar03-2024 21:13:39 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar03-2024 21:13:40 Nodes: 1 Procs: 24 *** (NO TITLE) *** -1 -2.95895922 -2.95895906 -2.95893730 -2.95893491 -2.95872803 -2.95882237 -2.95890732 -2.95886871 GEOMETRY CONVERGED