%NProcShared=48 %Mem=54Gb %Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test NEW-compound opt 6-31G** +1 1 O -4.825 0.483 -1.934 O 0.165 -1.967 -1.184 O 3.181 1.387 0.130 O -0.887 -2.586 0.884 O -2.755 2.950 -3.338 O -5.497 3.643 0.532 O -1.438 3.359 -0.687 O 0.637 -4.836 -1.081 O 4.672 2.317 1.694 O 0.342 3.420 -2.085 O 4.435 -1.618 3.140 O 6.836 -0.765 1.686 O -6.011 5.757 1.222 O 1.833 -4.432 0.819 O 6.696 -1.902 -0.320 N -0.771 -6.060 1.207 H -0.079 -5.417 1.713 C -3.516 1.013 -2.255 C -2.438 0.316 -1.398 C -1.033 0.092 -2.040 C 0.009 -0.510 -1.019 C -4.293 0.212 -3.254 C 1.467 0.074 -1.069 C -3.498 2.514 -2.464 C 1.875 1.508 -0.537 C -4.515 3.426 -1.753 C -1.142 -0.704 -3.355 C -4.243 3.630 -0.223 C 0.838 2.513 0.075 C -0.853 -2.787 -0.552 C 2.139 -0.180 -2.439 C -3.219 4.710 0.296 C -0.701 -4.318 -0.820 C -1.545 -5.216 0.185 C -4.890 4.707 -2.538 C -1.806 4.725 -0.366 C -2.680 -4.335 0.800 C -2.157 -3.022 1.450 C 3.369 1.697 1.545 C -0.054 3.193 -0.947 C 0.081 2.017 1.327 C -3.030 4.547 1.824 C 3.267 0.440 2.432 C 4.627 -0.247 2.672 C 5.584 -0.040 1.472 C 5.801 1.492 1.262 C -1.713 5.662 -1.584 C -1.979 -3.107 2.964 C -1.633 -6.678 2.280 C 0.001 -7.201 0.582 C -6.270 4.837 0.458 C 7.020 2.050 2.004 C 1.731 -4.247 -0.385 C -7.574 4.819 -0.267 C 4.224 -2.609 2.102 C 2.881 -3.708 -1.169 C 7.407 -1.335 0.506 C 8.844 -1.064 0.202 H -2.321 0.933 -0.487 H -2.856 -0.647 -1.043 H -0.666 1.092 -2.346 H -0.338 -0.308 0.017 H -4.963 0.719 -3.985 H -4.166 -0.890 -3.329 H 2.004 -0.608 -0.369 H 2.195 2.069 -1.445 H -5.453 2.825 -1.781 H -1.677 -0.104 -4.125 H -1.693 -1.659 -3.206 H -0.142 -0.944 -3.772 H -3.789 2.667 0.101 H 1.435 3.395 0.404 H -1.824 -2.496 -1.006 H 1.984 -1.223 -2.795 H 1.727 0.516 -3.205 H 3.238 -0.011 -2.366 H -3.673 5.717 0.160 H -1.201 -4.440 -1.812 H -2.092 -5.953 -0.455 H -4.372 4.771 -3.520 H -5.977 4.720 -2.771 H -4.653 5.632 -1.970 H -1.069 5.149 0.361 H -3.361 -4.890 1.481 H -3.345 -4.036 -0.046 H -2.916 -2.220 1.274 H 2.651 2.449 1.929 H -0.070 2.866 2.033 H 0.634 1.217 1.861 H -0.922 1.615 1.085 H -4.001 4.567 2.366 H -2.414 5.379 2.234 H -2.524 3.582 2.054 H 2.846 0.723 3.424 H 2.549 -0.269 1.966 H 5.104 0.284 3.530 H 5.037 -0.418 0.575 H 5.973 1.671 0.174 H -2.154 6.657 -1.353 H -2.225 5.237 -2.468 H -0.647 5.828 -1.859 H -1.755 -2.093 3.367 H -1.129 -3.774 3.227 H -2.910 -3.477 3.451 H -1.053 -7.365 2.942 H -2.057 -5.916 2.969 H -2.473 -7.260 1.832 H 0.847 -6.879 -0.054 H -0.667 -7.845 -0.038 H 0.477 -7.850 1.355 H 7.959 1.592 1.628 H 7.088 3.150 1.841 H 6.934 1.859 3.097 H -7.487 5.383 -1.219 H -7.880 3.772 -0.482 H -8.359 5.303 0.357 H 5.200 -2.931 1.677 H 3.741 -3.499 2.561 H 3.564 -2.234 1.289 H 2.863 -2.603 -1.153 H 3.842 -4.048 -0.720 H 2.833 -4.065 -2.222 H 9.454 -1.929 0.545 H 9.193 -0.150 0.727 H 8.988 -0.927 -0.893