ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 04:55:08 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.35 0.02 0.40 1 2 3 1 1.000 0.000 0.000 0.000 -6.493 2.471 41.409 11.031 S S S P S S P S 1 2 1 3 1.00 0.00 0.00 0.00 -6.4931 2.4706 11.0309 41.4090 1 H -0.0000 1.0000 0.0000 0.0000 0.0000 Mar08-2024 04:55:08 Nodes: 1 Procs: 1 Mar08-2024 04:55:09 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 04:55:09 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.73 0.04 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 Mar08-2024 04:55:08 Nodes: 1 Procs: 1 Mar08-2024 04:55:09 Nodes: 1 Procs: 1 0 Mar08-2024 04:55:09 Nodes: 1 Procs: 1 Mar08-2024 04:55:10 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 04:55:10 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.47 0.01 0.50 1 2 3 1 2 3 1 2.000 0.000 0.000 4.000 0.000 0.000 0.000 -24.020 24.654 804.880 -9.089 9.585 104.336 29.005 S S S P P P D S P P S D P S 1 1 2 2 1 3 3 2.00 4.00 0.00 0.00 0.00 0.00 0.00 -24.0201 -9.0888 9.5852 24.6539 29.0045 104.3364 804.8804 1 O -0.0000 2.0000 4.0000 0.0000 0.0000 Mar08-2024 04:55:08 Nodes: 1 Procs: 1 Mar08-2024 04:55:09 Nodes: 1 Procs: 1 0 Mar08-2024 04:55:09 Nodes: 1 Procs: 1 Mar08-2024 04:55:10 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar08-2024 04:55:10 Nodes: 1 Procs: 1 Mar08-2024 04:55:11 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 04:55:11 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) 1.33 0.04 1.41 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 04:55:08 Nodes: 1 Procs: 1 Mar08-2024 04:55:09 Nodes: 1 Procs: 1 0 Mar08-2024 04:55:09 Nodes: 1 Procs: 1 Mar08-2024 04:55:10 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar08-2024 04:55:10 Nodes: 1 Procs: 1 Mar08-2024 04:55:11 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar08-2024 04:55:11 Nodes: 1 Procs: 1 Mar08-2024 04:55:12 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 04:55:14 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 391.7758 AuxInfo=1/1/N:9;6;2;3;4;5;7;8;1/rA:10nWO1O1OO1OO1O1MoH/rB:s1;s1;s1;;;;s1;s4s5s6s7;s6;/rC:-1.107,3.0608,-.5598;-2.1569,4.3663,-.1481;-1.8299,2.2206,-2.1002;.6584,3.7131,-.8706;2.2878,5.6524,-2.3959;3.5632,4.5685,-.0125;1.2677,6.4736,.0734;-1.0644,1.9635,.769;1.9269,5.1358,-.7888;3.6586,4.7389,.9506;/R:/0/N:9,6,5,7,2,3,8,4,1/E:(3,4)(5,6,7)/CRV:3.1,4.1,5.1,6.1,7.1 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.W ADF 2019 Mar08-2024 04:55:12 1 1 Tungsten TZP 4d t21.O ADF 2019 Mar08-2024 04:55:11 1 1 Oxygen TZP 1s t21.Mo ADF 2019 Mar08-2024 04:55:10 1 1 Molybdenum TZP 3d t21.H ADF 2019 Mar08-2024 04:55:09 1 1 Hydrogen TZP 1 1 -2.99543488 0.16537575 0.00100000 F 0.04420073 0.00066667 F 0.16537575 0.04420073 0.05792017 0.01000000 F 0.01861734 0.00666667 F Cartesian 391.7758 AuxInfo=1/1/N:9;6;2;3;4;5;7;8;1/rA:10nWO1O1OO1OO1O1MoH/rB:s1;s1;s1;;;;s1;s4s5s6s7;s6;/rC:-1.1157,3.0631,-.5777;-2.1899,4.387,-.1397;-1.772,2.2335,-2.0518;.6656,3.7226,-.8852;2.2949,5.6609,-2.4031;3.5611,4.5623,-.0157;1.2648,6.4743,.0685;-1.0816,1.9276,.7706;1.9268,5.1373,-.7972;3.6503,4.7248,.9484;/R:/0/N:9,6,5,7,2,3,8,4,1/E:(3,4)(5,6,7)/CRV:3.1,4.1,5.1,6.1,7.1 2 2 -3.00642651 0.04816954 0.00100000 F 0.01620963 0.00066667 F 0.04816954 0.01620963 0.04908253 0.01000000 F 0.01629402 0.00666667 F Cartesian 391.7758 AuxInfo=1/1/N:9;6;2;3;4;5;7;8;1/rA:10nWO1O1OO1OO1O1MoH/rB:s1;s1;s1;;;;s1;s4s5s6s7;s6;/rC:-1.1211,3.0657,-.5739;-2.215,4.3851,-.1481;-1.7229,2.2628,-2.0036;.6721,3.7322,-.8888;2.2965,5.6608,-2.4114;3.5576,4.5558,-.0192;1.2643,6.4782,.0626;-1.093,1.9021,.7572;1.9244,5.1395,-.8041;3.6413,4.7115,.9464;/R:/0/N:9,6,5,7,2,3,8,4,1/E:(3,4)(5,6,7)/CRV:3.1,4.1,5.1,6.1,7.1 3 3 -3.00789516 0.03039978 0.00100000 F 0.00883298 0.00066667 F 0.03039978 0.00883298 0.01413348 0.01000000 F 0.00418954 0.00666667 T Cartesian 391.7758 AuxInfo=1/1/N:9;6;2;3;4;5;7;8;1/rA:10nWO1O1OO1OO1O1MoH/rB:s1;s1;s1;;;;s1;s4s5s6s7;s6;/rC:-1.1195,3.0663,-.5678;-2.2166,4.382,-.1413;-1.7337,2.2626,-2.0177;.6752,3.7333,-.8869;2.2998,5.6572,-2.4131;3.5594,4.558,-.0171;1.2652,6.481,.0585;-1.0927,1.8986,.7584;1.9264,5.1401,-.8045;3.6409,4.7144,.9486;/R:/0/N:9,6,5,7,2,3,8,4,1/E:(3,4)(5,6,7)/CRV:3.1,4.1,5.1,6.1,7.1 4 4 -3.00826866 0.00688397 0.00100000 F 0.00204893 0.00066667 F 0.00688397 0.00204893 0.01054856 0.01000000 F 0.00447165 0.00666667 T Cartesian 391.7758 AuxInfo=1/1/N:9;6;2;3;4;5;7;8;1/rA:10nWO1O1OO1OO1O1MoH/rB:s1;s1;s1;;;;s1;s4s5s6s7;s6;/rC:-1.1193,3.0671,-.5639;-2.2186,4.3781,-.1308;-1.7322,2.2728,-2.0162;.6801,3.7351,-.8897;2.3052,5.6527,-2.4175;3.5589,4.5594,-.014;1.2633,6.4832,.0509;-1.0937,1.8907,.7537;1.9271,5.1401,-.808;3.6336,4.7143,.9525;/R:/0/N:9,6,5,7,2,3,8,4,1/E:(3,4)(5,6,7)/CRV:3.1,4.1,5.1,6.1,7.1 5 5 -3.00832139 0.00241778 0.00100000 F 0.00079659 0.00066667 F 0.00241778 0.00079659 0.01028599 0.01000000 F 0.00397551 0.00666667 T Cartesian 391.7758 AuxInfo=1/1/N:9;6;2;3;4;5;7;8;1/rA:10nWO1O1OO1OO1O1MoH/rB:s1;s1;s1;;;;s1;s4s5s6s7;s6;/rC:-1.1182,3.0673,-.5621;-2.2148,4.3769,-.1205;-1.7373,2.2799,-2.0173;.6835,3.7339,-.8935;2.3103,5.649,-2.42;3.5584,4.5619,-.0103;1.2598,6.4835,.0441;-1.0914,1.8861,.7503;1.9276,5.1393,-.8104;3.6265,4.7155,.9568;/R:/0/N:9,6,5,7,2,3,8,4,1/E:(3,4)(5,6,7)/CRV:3.1,4.1,5.1,6.1,7.1 6 6 CONVERGED -3.00833789 0.00074771 0.00100000 T 0.00026195 0.00066667 T 0.00074771 0.00026195 0.00874725 0.01000000 T 0.00363337 0.00666667 T NOSYM -1 W O O O O O O O Mo H 183.95093200 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 97.90540600 1.00782500 1.000000 298.150000 957.6053 5788.0470 5831.0752 1 NOSYM 298.15 43.812 31.847 24.181 99.840 0.889 0.889 23.053 24.830 2.981 2.981 26.009 31.971 466.83 68.97 564.29 0.818915 -52.216 -31.583 -14.127 134.006 144.995 151.606 197.617 222.790 235.801 258.664 271.146 307.127 307.914 314.910 372.668 654.247 738.445 780.873 846.605 851.098 912.541 938.049 947.453 3621.427 W O O O O O O O Mo H 0.007 0.005 -0.003 0.014 -0.024 0.102 -0.186 -0.106 0.140 -0.094 0.091 -0.396 0.304 0.118 0.087 -0.186 -0.149 0.216 -0.088 -0.040 -0.020 0.273 0.079 0.058 -0.015 -0.000 -0.027 -0.445 -0.404 0.276 -0.012 -0.001 -0.012 -0.144 0.001 -0.346 0.131 -0.355 0.119 -0.057 0.084 -0.076 -0.138 0.249 0.059 0.075 -0.207 -0.264 0.174 -0.088 0.307 0.009 0.273 0.234 0.013 0.013 0.021 0.219 -0.328 -0.255 0.070 0.038 -0.013 0.368 0.318 -0.105 -0.144 0.024 0.086 0.214 -0.376 -0.150 -0.178 0.152 0.066 0.040 0.228 -0.023 -0.425 -0.343 0.127 -0.131 0.164 0.104 -0.090 -0.099 0.007 -0.071 0.040 0.015 0.089 -0.013 0.025 0.278 0.182 -0.092 0.171 0.138 -0.093 0.041 -0.046 0.040 -0.094 -0.066 -0.053 -0.438 -0.677 0.013 0.081 0.199 -0.028 -0.209 -0.044 0.013 -0.140 0.076 -0.012 -0.057 -0.102 -0.107 -0.002 0.006 0.044 -0.102 -0.046 -0.047 0.211 0.081 -0.081 0.001 0.006 -0.000 0.134 0.158 0.014 -0.010 0.019 0.005 -0.102 -0.118 0.024 -0.167 -0.080 -0.026 0.015 -0.006 -0.066 -0.459 -0.762 0.163 -0.037 -0.125 -0.002 0.375 0.223 -0.068 -0.395 -0.004 0.082 -0.037 0.105 0.008 0.248 0.215 0.054 0.081 0.176 -0.010 0.237 0.151 0.035 -0.470 -0.037 0.093 0.065 0.103 -0.029 -0.203 -0.298 0.087 0.002 0.001 -0.012 0.027 0.014 0.013 -0.032 -0.018 0.011 0.008 -0.000 0.084 0.022 -0.079 0.013 0.043 -0.002 -0.100 -0.048 0.043 -0.033 0.062 0.024 0.005 -0.015 0.010 0.023 -0.318 -0.924 0.074 -0.002 0.004 -0.019 0.022 0.009 0.028 -0.053 -0.043 0.023 0.043 -0.034 0.232 -0.185 0.067 -0.099 -0.129 0.050 0.267 0.168 -0.064 0.136 0.102 0.042 0.008 0.017 -0.008 -0.066 -0.684 -0.352 0.373 -0.006 0.002 -0.022 -0.106 -0.119 0.062 -0.234 -0.090 0.124 0.159 -0.028 0.335 0.012 0.197 -0.011 -0.021 -0.327 0.001 -0.398 -0.108 -0.162 -0.068 0.032 -0.008 0.113 0.065 -0.013 0.482 0.366 -0.148 0.012 -0.020 0.010 0.075 0.044 -0.055 0.003 0.073 -0.036 -0.194 0.350 -0.249 -0.443 -0.127 -0.132 0.073 -0.055 0.154 -0.212 -0.071 -0.082 -0.104 -0.012 0.033 0.111 0.011 0.039 -0.222 -0.549 0.255 0.081 0.044 -0.006 -0.318 -0.305 0.007 -0.267 -0.073 0.228 0.171 -0.140 -0.221 -0.102 -0.139 -0.043 -0.021 0.040 0.024 0.140 0.090 0.062 -0.388 -0.063 -0.110 -0.021 0.018 0.019 -0.330 -0.461 0.128 -0.038 0.055 0.020 0.159 0.283 -0.023 0.171 -0.532 0.272 0.012 -0.039 -0.046 -0.091 0.113 0.036 0.026 -0.020 0.028 0.021 0.080 -0.134 0.009 -0.456 -0.460 0.021 -0.009 0.015 -0.029 -0.161 0.054 0.014 -0.012 0.065 -0.167 0.100 -0.721 -0.340 0.319 0.073 0.015 -0.011 0.056 0.021 -0.014 -0.007 -0.006 -0.005 -0.002 -0.010 -0.015 0.023 0.328 -0.283 -0.145 0.000 0.006 -0.003 0.009 0.031 -0.009 -0.012 -0.013 0.005 -0.063 -0.052 -0.018 0.008 0.135 -0.086 0.080 -0.217 -0.098 -0.244 0.441 0.179 0.064 -0.027 0.065 0.160 0.298 -0.473 0.057 0.084 0.097 0.013 -0.079 0.044 -0.113 -0.457 0.146 -0.125 -0.041 0.025 0.002 0.071 0.013 0.154 0.048 -0.128 0.476 -0.509 -0.374 -0.060 -0.211 -0.160 0.012 -0.082 0.045 -0.031 0.038 0.170 0.159 0.014 0.059 0.119 0.182 0.013 -0.125 -0.308 0.094 0.003 0.001 -0.000 -0.014 0.013 0.004 -0.009 -0.010 -0.017 -0.078 -0.050 -0.008 -0.024 0.011 -0.004 -0.682 0.258 -0.278 0.006 -0.025 -0.034 -0.001 -0.014 0.015 0.120 -0.029 0.056 0.418 -0.328 -0.281 0.001 0.000 -0.000 -0.002 0.002 0.001 -0.002 -0.002 -0.003 -0.013 -0.007 -0.001 -0.006 -0.007 0.032 -0.003 -0.018 -0.069 -0.013 0.009 -0.005 -0.000 -0.003 0.003 0.014 -0.001 0.008 -0.889 0.445 -0.064 0.046 0.019 -0.007 -0.113 0.097 0.039 -0.071 -0.077 -0.130 -0.708 -0.544 0.040 -0.023 -0.058 0.097 0.113 -0.045 0.071 0.028 -0.106 -0.033 -0.014 -0.110 0.118 0.040 0.103 -0.020 0.200 -0.119 0.084 0.021 -0.007 0.102 0.027 -0.037 -0.047 -0.264 -0.314 -0.606 0.003 0.004 -0.013 0.000 0.001 -0.001 0.001 -0.001 0.001 0.000 0.001 0.000 -0.006 0.434 -0.511 -0.001 -0.000 -0.000 0.000 0.000 0.000 0.035 -0.098 -0.014 -0.496 0.590 0.196 0.117 0.191 0.293 -0.022 0.000 0.003 -0.000 -0.000 -0.001 -0.000 -0.001 -0.001 0.000 -0.004 -0.002 -0.011 0.333 -0.329 0.002 0.002 0.001 -0.007 0.003 -0.001 0.002 0.001 -0.000 -0.001 -0.001 -0.000 -0.003 -0.002 -0.003 -0.020 -0.022 -0.012 0.158 0.196 -0.650 0.034 -0.009 -0.031 0.220 -0.431 -0.292 -0.001 -0.004 0.003 -0.062 0.042 0.162 -0.396 0.045 0.001 0.038 0.012 -0.007 -0.358 0.415 0.142 -0.195 -0.239 -0.435 0.207 0.143 -0.016 0.027 0.043 -0.112 0.008 -0.001 0.003 -0.053 0.121 0.069 0.000 -0.361 0.400 -0.012 -0.043 0.006 -0.007 0.011 0.004 0.002 0.001 -0.000 0.054 -0.068 -0.022 0.029 0.038 0.070 -0.219 -0.157 0.011 0.124 0.193 -0.545 0.053 -0.018 0.018 -0.283 0.576 0.344 -0.002 0.056 -0.063 0.036 -0.105 0.031 -0.061 0.065 0.031 -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 -0.005 -0.009 -0.061 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.084 0.152 0.983 -52.216456 -31.583291 -14.127194 134.006185 144.995116 151.606205 197.616658 222.789965 235.800893 258.663692 271.146433 307.126582 307.913893 314.910489 372.668217 654.246566 738.445303 780.872906 846.605019 851.098221 912.540916 938.048654 947.453389 3621.427072 604.872042 153.130403 0.000000 122.147899 939.418821 476.788608 2096.673897 536.375585 861.259601 470.267202 178.558939 85.351741 79.640928 149.896753 350.257337 3232.239108 281.558479 8376.640054 2242.425926 2145.975677 1942.008900 83.257994 443.376693 372.038581 -7.916787 -1.212263 0.000000 4.102881 34.142137 18.118445 103.856220 29.953163 50.904666 30.490057 12.135665 6.570643 6.146723 11.831980 32.718069 530.057523 52.115273 1639.563640 475.857605 457.807126 444.203148 19.576244 105.295251 337.711456 -52.216 -31.583 -14.127 4.237 -27.455 36.159 -0.074 -0.017 0.017 -0.038 0.020 -0.058 -0.042 0.029 -0.017 8.488 1.477 3.875 0.00001114 -0.00048388 0.00172200 16.401274 16.963155 34.802764 1.000000 298.150000 957.6053 5788.0470 5831.0752 1 NOSYM 298.15 43.812 31.847 29.640 105.299 0.889 0.889 23.647 25.424 2.981 2.981 27.991 33.953 391.7758 AuxInfo=1/1/N:9;6;2;3;4;5;7;8;1/rA:10nWO1O1OO1OO1O1MoH/rB:s1;s1;s1;;;;s1;s4s5s6s7;s6;/rC:-1.1182,3.0673,-.5621;-2.2148,4.3769,-.1205;-1.7373,2.2799,-2.0173;.6835,3.7339,-.8935;2.3103,5.649,-2.42;3.5584,4.5619,-.0103;1.2598,6.4835,.0441;-1.0914,1.8861,.7503;1.9276,5.1393,-.8104;3.6265,4.7155,.9568;/R:/0/N:9,6,5,7,2,3,8,4,1/E:(3,4)(5,6,7)/CRV:3.1,4.1,5.1,6.1,7.1 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 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 -8.638 -8.421 -8.067 -7.885 -7.701 -7.471 -7.399 -6.704 -6.689 -6.328 -3.336 -3.311 -2.243 -1.531 -1.394 -1.109 -0.809 -0.661 0.011 0.239 A A A A A A A A A A A A A A A A A A A A 0.00000000013525 0.00006958988028 0.00006796710175 1 2 3 4 5 6 7 8 9 10 74 8 8 8 8 8 8 8 42 1 -1.118184 3.067346 -0.562080 -2.214810 4.376875 -0.120507 -1.737321 2.279917 -2.017333 0.683545 3.733946 -0.893512 2.310311 5.649050 -2.419994 3.558374 4.561903 -0.010306 1.259826 6.483540 0.044145 -1.091419 1.886065 0.750286 1.927556 5.139332 -0.810449 3.626522 4.715525 0.956849 1 3 -3 -1.118184 3.067346 -0.562080 Rho 0.4361417E+07 3,-3 2 3 -3 -2.214810 4.376875 -0.120507 Rho 0.3192280E+03 3,-3 3 3 -3 -1.737321 2.279917 -2.017333 Rho 0.3192202E+03 3,-3 4 3 -3 0.683545 3.733946 -0.893512 Rho 0.3188307E+03 3,-3 5 3 -3 2.310311 5.649050 -2.419994 Rho 0.3194619E+03 3,-3 6 3 -3 3.558374 4.561903 -0.010306 Rho 0.3187876E+03 3,-3 7 3 -3 1.259826 6.483540 0.044145 Rho 0.3194770E+03 3,-3 8 3 -3 -1.091419 1.886065 0.750286 Rho 0.3192223E+03 3,-3 9 3 -3 1.927556 5.139332 -0.810449 Rho 0.1240650E+06 3,-3 10 3 -3 3.626522 4.715525 0.956849 Rho 0.4575474E+00 3,-3 11 3 -1 -0.165347 3.431187 -0.733312 Rho 0.1329067E+00 |GRAD(Rho)| 0.8739400E-14 GRAD(Rho)x -0.8544082E-14 GRAD(Rho)y -0.1837303E-14 GRAD(Rho)z -0.9259764E-17 Laplacian 0.5806021E+00 (-1/4)Del**2(Rho)) -0.1451505E+00 Diamond 0.1024267E+01 Metallicity 0.4108148E+01 Ellipticity 0.1013664E-01 Gb(Abramov) 0.1961503E+00 Vb(Abramov) -0.2471501E+00 Hb(Abramov) -0.5099979E-01 Ex_ueg -0.5009345E-01 Ec_ueg -0.7358449E-02 Delta_ex -0.6061870E-01 Delta_ec 0.1531583E-01 Delta_et -0.2005123E+00 Pxc 0.6807610E+01 Qxc -0.3957912E+01 3,-1 12 3 -1 -1.106577 2.428296 0.147080 Rho 0.2263712E+00 |GRAD(Rho)| 0.7175462E-15 GRAD(Rho)x -0.8956526E-17 GRAD(Rho)y 0.4136773E-15 GRAD(Rho)z -0.5862281E-15 Laplacian 0.8248536E+00 (-1/4)Del**2(Rho)) -0.2062134E+00 Diamond 0.2718404E+01 Metallicity 0.7024331E+01 Ellipticity 0.1269288E-01 Gb(Abramov) 0.3788941E+00 Vb(Abramov) -0.5515748E+00 Hb(Abramov) -0.1726807E+00 Ex_ueg -0.1018935E+00 Ec_ueg -0.1350208E-01 Delta_ex -0.9814995E-01 Delta_ec 0.1852888E-01 Delta_et -0.2560024E+00 Pxc 0.7546505E+01 Qxc -0.5297133E+01 3,-1 13 3 -1 -1.455339 2.640973 -1.347375 Rho 0.2259881E+00 |GRAD(Rho)| 0.9506241E-15 GRAD(Rho)x -0.3030074E-15 GRAD(Rho)y -0.3576241E-15 GRAD(Rho)z -0.8270294E-15 Laplacian 0.8226573E+00 (-1/4)Del**2(Rho)) -0.2056643E+00 Diamond 0.2703628E+01 Metallicity 0.7023227E+01 Ellipticity 0.1280439E-01 Gb(Abramov) 0.3778474E+00 Vb(Abramov) -0.5500305E+00 Hb(Abramov) -0.1721831E+00 Ex_ueg -0.1016637E+00 Ec_ueg -0.1347589E-01 Delta_ex -0.9783396E-01 Delta_ec 0.1846779E-01 Delta_et -0.2550520E+00 Pxc 0.7544115E+01 Qxc -0.5297545E+01 3,-1 14 3 -1 -1.713381 3.773444 -0.323091 Rho 0.2272729E+00 |GRAD(Rho)| 0.4735338E-15 GRAD(Rho)x -0.2948488E-15 GRAD(Rho)y 0.3565399E-15 GRAD(Rho)z 0.1008850E-15 Laplacian 0.8299738E+00 (-1/4)Del**2(Rho)) -0.2074935E+00 Diamond 0.2750771E+01 Metallicity 0.7027401E+01 Ellipticity 0.1276648E-01 Gb(Abramov) 0.3813522E+00 Vb(Abramov) -0.5552110E+00 Hb(Abramov) -0.1738588E+00 Ex_ueg -0.1024350E+00 Ec_ueg -0.1356376E-01 Delta_ex -0.9887476E-01 Delta_ec 0.1864683E-01 Delta_et -0.2577821E+00 Pxc 0.7552111E+01 Qxc -0.5302498E+01 3,-1 15 3 -1 2.131442 5.414233 -1.672369 Rho 0.2315954E+00 |GRAD(Rho)| 0.1157774E-13 GRAD(Rho)x -0.2646456E-14 GRAD(Rho)y -0.3469799E-14 GRAD(Rho)z 0.1072384E-13 Laplacian 0.8110021E+00 (-1/4)Del**2(Rho)) -0.2027505E+00 Diamond 0.2776865E+01 Metallicity 0.7421208E+01 Ellipticity 0.1278326E-01 Gb(Abramov) 0.3859426E+00 Vb(Abramov) -0.5691347E+00 Hb(Abramov) -0.1831921E+00 Ex_ueg -0.1050409E+00 Ec_ueg -0.1386007E-01 Delta_ex -0.9724136E-01 Delta_ec 0.1839377E-01 Delta_et -0.2556544E+00 Pxc 0.7578672E+01 Qxc -0.5286646E+01 3,-1 16 3 -1 2.776774 4.846733 -0.363513 Rho 0.1478704E+00 |GRAD(Rho)| 0.4417028E-15 GRAD(Rho)x 0.3338394E-15 GRAD(Rho)y -0.1583410E-15 GRAD(Rho)z 0.2420346E-15 Laplacian 0.5600149E+00 (-1/4)Del**2(Rho)) -0.1400037E+00 Diamond 0.1126362E+01 Metallicity 0.5088021E+01 Ellipticity 0.1104356E+00 Gb(Abramov) 0.2120595E+00 Vb(Abramov) -0.2841152E+00 Hb(Abramov) -0.7205574E-01 Ex_ueg -0.5775106E-01 Ec_ueg -0.8307328E-02 Delta_ex -0.6003933E-01 Delta_ec 0.1445540E-01 Delta_et -0.1924872E+00 Pxc 0.6951822E+01 Qxc -0.4153417E+01 3,-1 17 3 -1 3.607380 4.682665 0.739656 Rho 0.3306161E+00 |GRAD(Rho)| 0.1375108E-14 GRAD(Rho)x 0.7232964E-15 GRAD(Rho)y 0.7285994E-15 GRAD(Rho)z -0.9148269E-15 Laplacian -0.1727398E+01 (-1/4)Del**2(Rho)) 0.4318494E+00 Diamond 0.6284239E+01 Metallicity -0.6306101E+01 Ellipticity 0.1924041E-02 Gb(Abramov) 0.1659814E+00 Vb(Abramov) -0.7638121E+00 Hb(Abramov) -0.5978307E+00 Ex_ueg -0.1688433E+00 Ec_ueg -0.2092885E-01 Delta_ex 0.1742141E+00 Delta_ec 0.6030751E-01 Delta_et -0.1450716E+01 Pxc 0.8067488E+01 Qxc 0.2888763E+01 3,-1 18 3 -1 1.259807 4.404902 -0.849386 Rho 0.1513863E+00 |GRAD(Rho)| 0.4646679E-15 GRAD(Rho)x 0.2638948E-15 GRAD(Rho)y 0.3822897E-15 GRAD(Rho)z -0.1142055E-16 Laplacian 0.6367916E+00 (-1/4)Del**2(Rho)) -0.1591979E+00 Diamond 0.1291029E+01 Metallicity 0.4653288E+01 Ellipticity 0.1336978E-01 Gb(Abramov) 0.2295975E+00 Vb(Abramov) -0.2999972E+00 Hb(Abramov) -0.7039965E-01 Ex_ueg -0.5958912E-01 Ec_ueg -0.8532313E-02 Delta_ex -0.6840486E-01 Delta_ec 0.1587809E-01 Delta_et -0.2110725E+00 Pxc 0.6983935E+01 Qxc -0.4308129E+01 3,-1 19 3 -1 1.569473 5.860674 -0.354302 Rho 0.2336492E+00 |GRAD(Rho)| 0.5805765E-15 GRAD(Rho)x -0.1959966E-15 GRAD(Rho)y 0.4320546E-15 GRAD(Rho)z 0.3346390E-15 Laplacian 0.8302139E+00 (-1/4)Del**2(Rho)) -0.2075535E+00 Diamond 0.2888578E+01 Metallicity 0.7356939E+01 Ellipticity 0.8377839E-02 Gb(Abramov) 0.3928620E+00 Vb(Abramov) -0.5781706E+00 Hb(Abramov) -0.1853085E+00 Ex_ueg -0.1062847E+00 Ec_ueg -0.1400121E-01 Delta_ex -0.9985923E-01 Delta_ec 0.1893478E-01 Delta_et -0.2639320E+00 Pxc 0.7591112E+01 Qxc -0.5273852E+01 3,-1 1 2 3 4 5 6 7 8 9 14 13 11 12 18 15 16 17 19 1 1 1 1 4 5 6 6 7 2 3 4 8 9 9 9 10 9 1.764212 1.766674 1.949469 1.765912 1.878716 1.731170 1.906101 0.981648 1.727162 1.764299 1.766757 1.949677 1.765999 1.878994 1.731242 1.907314 0.981863 1.727219 23 22 23 23 23 21 23 17 21 1 2 3 4 5 6 7 8 9 10 W O O O O O O O Mo H 2.2447 -0.8753 -0.8779 -1.0092 -0.7221 -0.7541 -0.7214 -0.8766 2.2596 0.3323 2.1049 1.9573 1.9565 1.9361 1.9819 1.8887 1.9828 1.9565 1.9774 0.5719 6.1819 4.8856 4.8894 5.0459 4.7066 4.8343 4.7041 4.8879 6.1258 0.0958 3.4429 0.0324 0.0321 0.0272 0.0335 0.0311 0.0345 0.0322 3.6373 0.0000 14.0256 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 W O O O O O O O Mo H 2.356020 -0.919420 -0.924345 -1.134763 -0.996872 -0.692556 -0.993969 -0.923074 3.103480 0.125499 1.918176 -0.814226 -0.812637 -0.862922 -0.741927 -0.809215 -0.750415 -0.812066 2.276059 0.409174 2.128717 -0.861913 -0.862158 -1.007033 -0.826698 -0.882732 -0.845372 -0.868733 2.616269 0.409652 8.16098814 -16.36782994 5.46951908 19.08987227 21.55140275 24.46435123 7.26512041 -46.34470903 26.66789266 24.79330628 -55.9824 75.7201 -34.5998 -64.1535 -2.8454 -81.8610 Mar08-2024 04:55:08 Nodes: 1 Procs: 1 Mar08-2024 04:55:09 Nodes: 1 Procs: 1 0 Mar08-2024 04:55:09 Nodes: 1 Procs: 1 Mar08-2024 04:55:10 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar08-2024 04:55:10 Nodes: 1 Procs: 1 Mar08-2024 04:55:11 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar08-2024 04:55:11 Nodes: 1 Procs: 1 Mar08-2024 04:55:12 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar08-2024 04:55:14 Nodes: 1 Procs: 24 *** (NO TITLE) *** -1 -2.99543488 -3.00642651 -3.00789516 -3.00826866 -3.00832139 -3.00833789 GEOMETRY CONVERGED