ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar05-2024 00:34:49 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 303.8758 AuxInfo=1/1/N:1;9;3;6;2;4;5;7;8/rA:11nMoO1OOO1OO1O1MoHH/rB:s1;s1;s1;;;;s1;s4s5s6s7;s6;s3;/rC:-1.0583,3.0363,-.5494;-2.0192,4.3646,-.0145;-1.8946,2.3117,-2.0909;.7188,3.6258,-.9167;2.3564,5.569,-2.4216;3.5397,4.6324,.0693;1.1696,6.4403,-.048;-.9962,1.8725,.7201;1.9273,5.0991,-.8177;3.5744,4.8517,1.0264;-1.8206,1.3367,-2.1861;/R:/0/N:1,9,3,2,8,6,5,7,4/E:(1,2)(3,6)(4,5,7,8)/CRV:4.1,5.1,7.1,8.1 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 Mar05-2024 00:34:47 1 1 Molybdenum TZP 3d t21.O ADF 2019 Mar05-2024 00:34:48 1 1 Oxygen TZP 1s t21.H ADF 2019 Mar05-2024 00:34:46 1 1 Hydrogen TZP 1 1 -2.92781491 0.00033033 0.00100000 T 0.00011798 0.00066667 T 0.00033033 0.00011798 0.00461160 0.01000000 T 0.00154798 0.00666667 T Cartesian 303.8758 AuxInfo=1/1/N:1;9;3;6;2;4;5;7;8/rA:11nMoO1OOO1OO1O1MoHH/rB:s1;s1;s1;;;;s1;s4s5s6s7;s6;s3;/rC:-1.0578,3.0351,-.5495;-2.0166,4.3651,-.0154;-1.8952,2.313,-2.0914;.7202,3.6233,-.9154;2.3553,5.568,-2.4209;3.5406,4.6336,.0695;1.1679,6.4384,-.0477;-.9987,1.8717,.7203;1.9272,5.0979,-.8168;3.577,4.8563,1.0257;-1.8227,1.3379,-2.1874;/R:/0/N:1,9,3,2,8,6,5,7,4/E:(1,2)(3,6)(4,5,7,8)/CRV:4.1,5.1,7.1,8.1 2 2 -2.92781084 0.00028174 0.00100000 T 0.00009068 0.00066667 T 0.00028174 0.00009068 0.02100965 0.01000000 F 0.00710152 0.00666667 F Cartesian 303.8758 AuxInfo=1/1/N:1;9;3;6;2;4;5;7;8/rA:11nMoO1OOO1OO1O1MoHH/rB:s1;s1;s1;;;;s1;s4s5s6s7;s6;s3;/rC:-1.0544,3.03,-.5495;-2.0036,4.3668,-.0154;-1.8984,2.3205,-2.0938;.7274,3.6109,-.9097;2.3516,5.561,-2.4198;3.544,4.6406,.0723;1.1596,6.4302,-.0496;-1.0073,1.8652,.7196;1.9272,5.0922,-.8143;3.5848,4.8773,1.025;-1.8338,1.3453,-2.1938;/R:/0/N:1,9,3,2,8,6,5,7,4/E:(1,2)(3,6)(4,5,7,8)/CRV:4.1,5.1,7.1,8.1 3 3 CONVERGED -2.92778699 0.00061318 0.00100000 T 0.00019346 0.00066667 T 0.00061318 0.00019346 0.00281220 0.01000000 T 0.00137985 0.00666667 T NOSYM 0 Mo O O O O O O O Mo H H 97.90540600 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 97.90540600 1.00782500 1.00782500 1.000000 298.150000 966.5978 4883.1362 4937.3895 1 NOSYM 298.15 43.089 31.522 28.390 103.001 0.889 0.889 29.815 31.592 2.981 2.981 28.977 34.938 318.17 108.39 447.84 1.086150 -67.886 -53.784 -33.713 113.816 123.245 137.561 176.544 191.183 208.371 225.109 229.246 257.234 259.680 316.339 319.685 409.997 654.009 669.420 738.270 740.399 768.932 921.582 922.588 955.779 957.663 3611.396 3612.743 Mo O O O O O O O Mo H H -0.002 -0.006 0.012 0.004 0.016 -0.029 0.169 0.150 -0.154 0.089 -0.096 0.326 -0.244 -0.124 -0.084 0.138 0.141 -0.156 0.039 0.028 -0.008 -0.236 -0.093 -0.059 0.003 -0.005 0.019 0.408 0.529 -0.266 0.087 0.149 -0.195 -0.025 0.008 -0.018 -0.158 0.020 -0.287 0.136 -0.312 0.041 -0.042 0.060 0.001 -0.175 0.183 0.023 0.118 -0.163 -0.251 0.162 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0.050 -0.046 0.042 0.123 0.171 -0.089 0.005 0.122 0.184 0.011 -0.021 -0.209 0.090 -0.081 -0.026 -0.066 -0.050 -0.033 -0.056 0.020 -0.008 0.007 0.216 0.138 0.389 0.148 0.096 -0.000 0.019 -0.002 -0.008 0.487 -0.151 0.219 -0.012 0.031 0.026 -0.002 0.032 -0.025 -0.087 0.006 -0.042 -0.388 0.274 0.163 -0.143 0.198 -0.333 -0.039 -0.032 -0.068 0.002 0.010 0.021 0.235 0.142 0.426 0.011 0.012 0.001 -0.009 0.013 -0.019 -0.378 0.122 -0.165 0.004 -0.005 -0.014 -0.004 0.018 -0.005 0.060 -0.019 0.034 0.388 -0.247 -0.121 -0.226 0.219 -0.468 -0.010 -0.008 -0.007 0.014 -0.023 -0.008 -0.000 0.058 0.002 0.036 0.022 -0.001 0.005 0.005 -0.022 -0.003 0.016 0.041 0.007 -0.000 0.005 0.005 0.005 0.008 -0.010 -0.003 -0.005 0.557 -0.255 0.073 0.361 -0.003 0.693 -0.007 -0.006 -0.009 0.008 -0.015 -0.004 0.006 0.050 0.013 0.001 0.001 -0.000 -0.005 -0.002 0.021 -0.016 -0.014 -0.062 -0.011 0.008 -0.005 0.003 0.001 0.011 0.013 -0.002 0.009 -0.709 0.322 -0.103 0.282 0.004 0.543 0.061 0.007 -0.059 -0.058 0.043 0.043 0.065 0.085 0.133 -0.643 -0.448 0.067 -0.016 -0.044 0.073 0.126 -0.038 0.088 0.026 -0.083 -0.017 -0.010 -0.047 0.082 0.017 0.080 -0.022 0.269 -0.110 0.106 0.171 0.070 0.389 -0.050 0.121 -0.035 0.264 -0.373 -0.140 0.019 -0.023 0.009 0.021 0.008 0.009 -0.119 -0.123 0.440 -0.022 0.006 0.019 -0.167 0.287 0.175 0.018 -0.337 0.355 0.047 -0.030 -0.105 0.246 -0.013 0.006 -0.209 -0.014 -0.170 -0.040 0.108 -0.031 0.232 -0.331 -0.124 0.015 -0.021 0.007 -0.009 -0.021 -0.005 0.135 0.138 -0.495 0.027 -0.006 -0.020 0.194 -0.330 -0.201 0.015 -0.297 0.312 -0.055 0.034 0.119 -0.272 0.010 -0.004 -0.185 -0.013 -0.150 0.029 -0.016 -0.085 -0.295 0.407 0.179 -0.025 -0.010 -0.039 0.229 0.155 -0.016 -0.083 -0.109 0.334 -0.030 0.009 -0.012 0.204 -0.355 -0.190 0.006 -0.344 0.396 -0.030 0.057 -0.022 0.041 -0.040 -0.014 0.044 -0.033 0.082 0.044 -0.004 -0.072 -0.239 0.324 0.144 -0.022 -0.010 -0.033 -0.025 -0.019 0.002 0.114 0.150 -0.452 0.045 -0.012 0.019 -0.266 0.476 0.252 0.003 -0.281 0.324 0.020 -0.099 0.030 -0.044 0.046 0.023 0.028 -0.028 0.056 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.001 0.022 0.003 -0.001 -0.001 0.000 0.000 0.000 -0.001 0.003 0.014 0.057 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.053 -0.221 -0.904 0.020 -0.354 -0.041 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.003 0.058 0.007 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.001 -0.005 -0.022 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.020 0.085 0.346 0.052 -0.924 -0.106 -67.886100 -53.783798 -33.713317 113.815750 123.245464 137.560706 176.544089 191.183013 208.371435 225.108576 229.246019 257.234448 259.679889 316.339189 319.685296 409.996960 654.008906 669.420028 738.269776 740.398817 768.932295 921.581762 922.587680 955.778619 957.662651 3611.395511 3612.742508 761.814762 450.865068 1281.924171 1729.177421 360.202992 3039.167404 607.673684 2787.558807 282.046684 567.794005 118.883293 437.275026 399.801442 34.078465 119.747858 289.770852 6382.740608 926.381628 628.934121 104.266097 7690.807843 1574.287404 2049.713735 427.052995 498.050921 578.130851 271.103104 -12.963083 -6.078216 -10.832829 49.331008 11.127467 104.791749 26.890674 133.583067 14.731170 32.037669 6.831258 28.194336 26.023203 2.702160 9.595519 29.779226 1046.330603 155.441402 116.385350 19.350264 1482.306907 363.660358 474.000645 102.309781 119.554071 523.334383 245.498911 -67.886 -53.784 -33.713 65.492 20.132 51.012 -0.080 0.066 0.062 -0.083 -0.045 0.082 -0.004 0.004 -0.023 13.036 6.255 10.922 0.00250566 0.00025851 0.00253946 15.436396 16.853480 25.786877 1.000000 298.150000 966.5978 4883.1362 4937.3895 1 NOSYM 298.15 43.089 31.522 44.074 118.684 0.889 0.889 31.601 33.378 2.981 2.981 34.910 40.872 303.8758 AuxInfo=1/1/N:1;9;3;6;2;4;5;7;8/rA:11nMoO1OOO1OO1O1MoHH/rB:s1;s1;s1;;;;s1;s4s5s6s7;s6;s3;/rC:-1.0544,3.03,-.5495;-2.0036,4.3668,-.0154;-1.8984,2.3205,-2.0938;.7274,3.6109,-.9097;2.3516,5.561,-2.4198;3.544,4.6406,.0723;1.1596,6.4302,-.0496;-1.0073,1.8652,.7196;1.9272,5.0922,-.8143;3.5848,4.8773,1.025;-1.8338,1.3453,-2.1938;/R:/0/N:1,9,3,2,8,6,5,7,4/E:(1,2)(3,6)(4,5,7,8)/CRV:4.1,5.1,7.1,8.1 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 -9.399 -9.217 -8.785 -8.593 -8.474 -8.442 -8.197 -8.057 -7.712 -7.710 -3.916 -3.835 -3.383 -3.121 -2.847 -1.799 -1.572 -1.379 -1.094 -0.886 A A A A A A A A A A A A A A A A A A A A 0.00000000015813 0.00005211168673 0.00004149776657 1 2 3 4 5 6 7 8 9 10 11 Mo O O O O O O O Mo H H 2.2924 -0.6972 -0.7386 -0.9808 -0.6987 -0.7384 -0.6976 -0.7003 2.2888 0.3346 0.3359 1.9651 1.9860 1.8912 1.9432 1.9852 1.8904 1.9865 1.9855 1.9673 0.5708 0.5696 6.1142 4.6762 4.8161 5.0115 4.6789 4.8168 4.6754 4.6795 6.1159 0.0946 0.0945 3.6283 0.0349 0.0313 0.0261 0.0346 0.0313 0.0357 0.0353 3.6279 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 Mo O O O O O O O Mo H H 3.106419 -0.971247 -0.680067 -1.238250 -0.971090 -0.680137 -0.967699 -0.968473 3.106314 0.132273 0.131957 2.275436 -0.713515 -0.790631 -0.949867 -0.706432 -0.787954 -0.722513 -0.715908 2.278214 0.415094 0.418077 -0.170837 -0.097176 -0.261944 0.392059 -0.050830 -0.240430 -0.034072 -0.086631 -0.343100 0.451662 0.441299 1.83482608 -4.14953062 0.51066466 4.56573866 12.33628300 12.16499024 15.38817704 -24.07703192 17.27958749 11.74074891 -54.0276 74.1722 -43.1806 -55.5974 -1.0358 -79.6691 Mar05-2024 00:34:46 Nodes: 1 Procs: 1 Mar05-2024 00:34:46 Nodes: 1 Procs: 1 0 Mar05-2024 00:34:46 Nodes: 1 Procs: 1 Mar05-2024 00:34:47 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar05-2024 00:34:48 Nodes: 1 Procs: 1 Mar05-2024 00:34:48 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar05-2024 00:34:49 Nodes: 1 Procs: 28 *** (NO TITLE) *** 0 -2.92781491 -2.92781084 -2.92778699 GEOMETRY CONVERGED