ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Nov13-2019 15:54:19 GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 159.9376 AuxInfo=1/1/N:1;4;2;3;5/rA:6nMoO1O1OO1H/rB:s1;s1;s1;s1;s4;/rC:.2309,1.2226,2.7823;1.444,-.0981,2.6314;-.6514,1.4237,1.2227;1.0837,2.7656,3.1649;-.9409,.8691,4.1029;1.8486,2.892,2.5988;/R:/0/N:1,4,2,3,5/E:(3,4,5)/CRV:3.1,4.1,5.1 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 Nov13-2019 15:54:14 1 1 Molybdenum TZP 4p t21.O ADF 2019 Nov13-2019 15:54:17 1 1 Oxygen TZP 1s t21.H ADF 2019 Nov13-2019 15:54:11 1 1 Hydrogen TZP 1 1 -1.69791191 0.15570520 0.00100000 F 0.05727283 0.00066667 F 0.15570520 0.05727283 0.09401628 0.01000000 F 0.03907827 0.00666667 F Cartesian 159.9376 AuxInfo=1/1/N:1;4;2;3;5/rA:6nMoO1O1OO1H/rB:s1;s1;s1;s1;s4;/rC:.2085,1.19,2.7716;1.3927,-.1371,2.6164;-.6711,1.3649,1.2249;1.1174,2.8181,3.1791;-.9435,.8529,4.0922;1.9108,2.9861,2.6187;/R:/0/N:1,4,2,3,5/E:(3,4,5)/CRV:3.1,4.1,5.1 2 2 -1.70991690 0.04002803 0.00100000 F 0.01646914 0.00066667 F 0.04002803 0.01646914 0.03205488 0.01000000 F 0.01613414 0.00666667 F Cartesian 159.9376 AuxInfo=1/1/N:1;4;2;3;5/rA:6nMoO1O1OO1H/rB:s1;s1;s1;s1;s4;/rC:.2086,1.1833,2.7629;1.3643,-.1572,2.6104;-.6783,1.3367,1.2292;1.1346,2.8422,3.1872;-.9347,.8518,4.0809;1.9204,3.0181,2.6323;/R:/0/N:1,4,2,3,5/E:(3,4,5)/CRV:3.1,4.1,5.1 3 3 -1.71129430 0.01164949 0.00100000 F 0.00426129 0.00066667 F 0.01164949 0.00426129 0.00910471 0.01000000 T 0.00461138 0.00666667 T Cartesian 159.9376 AuxInfo=1/1/N:1;4;2;3;5/rA:6nMoO1O1OO1H/rB:s1;s1;s1;s1;s4;/rC:.209,1.1809,2.7603;1.3581,-.1651,2.6093;-.6809,1.3302,1.2286;1.1397,2.8503,3.1929;-.9336,.8513,4.0788;1.9228,3.0272,2.6331;/R:/0/N:1,4,2,3,5/E:(3,4,5)/CRV:3.1,4.1,5.1 4 4 -1.71141957 0.00435740 0.00100000 F 0.00158896 0.00066667 F 0.00435740 0.00158896 0.00564436 0.01000000 T 0.00228690 0.00666667 T Cartesian 159.9376 AuxInfo=1/1/N:1;4;2;3;5/rA:6nMoO1O1OO1H/rB:s1;s1;s1;s1;s4;/rC:.2095,1.1795,2.7596;1.3563,-.1684,2.6094;-.6803,1.3294,1.2279;1.1426,2.8541,3.1985;-.9335,.8514,4.0779;1.9204,3.0288,2.6297;/R:/0/N:1,4,2,3,5/E:(3,4,5)/CRV:3.1,4.1,5.1 5 5 CONVERGED -1.71143970 0.00093705 0.00100000 T 0.00036260 0.00066667 T 0.00093705 0.00036260 0.00415681 0.01000000 T 0.00175235 0.00666667 T NOSYM -1 Mo O O O O H 97.90540600 15.99491400 15.99491400 15.99491400 15.99491400 1.00782500 1.000000 298.150000 481.3582 539.6180 547.0365 1 NOSYM 298.15 41.172 26.455 9.966 77.594 0.889 0.889 14.341 16.118 2.981 2.981 12.339 18.301 0.543166 -72.143 201.377 206.352 264.680 294.527 298.081 588.483 734.510 834.908 842.597 849.805 3646.545 Mo O O O O H 0.004 -0.002 0.002 0.011 0.013 -0.009 -0.029 0.001 0.017 -0.033 0.034 -0.048 -0.011 -0.004 -0.010 0.585 -0.499 0.634 0.101 -0.052 -0.001 -0.247 -0.356 -0.084 0.050 0.185 0.060 -0.461 0.264 -0.004 0.066 0.193 0.020 -0.343 0.505 0.233 -0.004 -0.014 0.103 -0.011 -0.004 -0.049 0.176 0.281 0.041 0.043 0.108 -0.472 -0.182 -0.292 -0.105 -0.066 -0.132 -0.698 0.084 0.151 0.014 -0.413 -0.250 0.008 -0.190 -0.455 0.126 0.157 0.193 0.078 -0.077 -0.434 -0.299 0.119 0.326 0.070 0.076 -0.050 0.064 0.240 0.092 -0.367 -0.234 -0.141 0.280 0.031 -0.017 0.034 -0.486 0.360 -0.319 -0.233 0.202 -0.262 0.057 -0.033 -0.098 0.169 -0.051 0.601 -0.497 0.380 0.246 0.008 -0.037 -0.005 -0.017 -0.099 -0.235 -0.151 0.162 -0.161 -0.078 -0.134 -0.031 0.071 -0.028 -0.003 -0.013 0.041 -0.055 0.419 0.780 0.215 -0.017 0.024 0.047 0.277 0.080 -0.217 -0.003 -0.009 -0.005 -0.007 0.024 0.003 0.009 0.005 0.011 0.037 -0.021 -0.049 -0.031 -0.010 0.033 0.202 0.854 0.472 0.119 -0.080 0.126 -0.316 0.378 0.019 -0.427 0.072 -0.712 0.001 0.004 -0.006 0.015 0.031 -0.067 -0.055 0.123 -0.045 -0.084 0.063 0.109 0.402 -0.468 -0.073 -0.152 0.018 -0.312 0.022 -0.021 -0.041 0.231 0.057 -0.260 0.152 0.477 0.306 0.077 0.072 -0.054 0.234 -0.300 -0.019 -0.173 0.019 -0.262 -0.009 0.013 0.023 -0.522 -0.160 0.595 -0.062 -0.252 -0.146 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.050 0.012 -0.036 -0.000 0.000 0.000 -0.795 -0.190 0.572 -72.143119 201.376847 206.351678 264.680121 294.527126 298.081459 588.483369 734.509850 834.907825 842.596764 849.805170 3646.544892 11801.952965 235.913213 109.893147 569.148079 10.944934 92.075839 1930.128570 451.457743 2571.247541 2440.088523 836.054139 212.237066 -213.415944 11.908029 5.684034 37.759364 0.808010 6.879529 284.707235 83.117563 538.096901 515.351375 178.086845 193.990681 -72.143 73.586 -0.297 0.236 -0.274 213.231 0.00052816 2.577388 1.000000 298.150000 481.3582 539.6180 547.0365 1 NOSYM 298.15 41.172 26.455 14.021 81.649 0.889 0.889 14.939 16.717 2.981 2.981 14.305 20.267 159.9376 AuxInfo=1/1/N:1;4;2;3;5/rA:6nMoO1O1OO1H/rB:s1;s1;s1;s1;s4;/rC:.2095,1.1795,2.7596;1.3563,-.1684,2.6094;-.6803,1.3294,1.2279;1.1426,2.8541,3.1985;-.9335,.8514,4.0779;1.9204,3.0288,2.6297;/R:/0/N:1,4,2,3,5/E:(3,4,5)/CRV:3.1,4.1,5.1 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 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 -9.310 -9.218 -9.009 -8.431 -7.874 -7.167 -7.090 -6.599 -6.525 -6.266 -2.297 -2.128 -1.066 -0.517 -0.046 0.087 0.911 3.517 3.556 3.616 A A A A A A A A A A A A A A A A A A A A 0.00000000004333 0.00003175738008 0.00001512396663 1 2 3 4 5 6 Mo O O O O H 2.0256 -0.8251 -0.8294 -0.8668 -0.8217 0.3173 0.0461 1.9714 1.9709 1.8762 1.9723 0.5811 0.1042 4.8350 4.8400 4.9653 4.8307 0.1016 3.8241 0.0187 0.0184 0.0253 0.0187 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 6 Mo O O O O H 2.503907 -0.973089 -0.980089 -0.675938 -0.967236 0.092444 1.953637 -0.836662 -0.839991 -0.855795 -0.819102 0.397913 2.267674 -0.951449 -0.915779 -0.896183 -0.856644 0.352381 1.90657910 -2.91070690 -13.71062614 14.14526520 17.98251681 8.70249202 4.28855900 15.08068780 -11.23222418 -33.06320462 -25.9312 -0.2716 17.7633 -35.4029 -2.7282 -46.5706