%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 -4.192 -0.842 1.828 O -1.921 3.635 -2.142 O -2.715 1.005 3.071 H -2.305 1.846 3.650 O -1.395 -1.622 2.175 O 0.150 1.357 2.542 O -2.439 -2.571 -2.388 O 2.540 1.820 1.564 O -0.959 -4.318 -0.414 O 8.459 0.589 -0.852 N -5.004 -1.879 -0.817 H -4.736 -2.330 0.172 N 0.515 -2.576 0.050 N 2.863 -2.488 0.315 N 5.575 -1.585 -0.119 H 5.876 -2.318 -0.910 C -3.618 0.147 -0.329 C -2.344 2.348 -0.127 C -2.662 1.152 -1.041 C -3.106 -0.325 1.058 C -3.891 -1.044 -1.263 C -1.535 3.514 -0.769 C -1.679 1.785 1.090 C -2.533 0.850 1.867 C -2.062 -1.424 0.976 C -0.023 3.345 -0.628 C -2.681 -1.952 -1.350 C -0.384 1.929 1.404 C -1.817 -2.143 -0.140 C 0.521 2.612 0.452 C -1.921 4.847 -0.098 C 0.845 3.981 -1.538 C -6.210 -1.070 -0.646 C -5.243 -2.960 -1.770 C 1.920 2.506 0.557 C -0.727 -3.134 -0.186 C 2.227 3.873 -1.407 C 2.763 3.132 -0.362 C 1.725 -3.367 0.053 C 3.233 -1.739 -0.891 C 4.011 -3.256 0.813 C 4.426 -0.817 -0.617 C 5.205 -2.336 1.087 C 6.711 -0.705 0.145 C 7.372 -0.277 -1.155 H -4.537 0.724 -0.172 H -3.317 2.766 0.174 H -3.157 1.501 -1.956 H -1.733 0.659 -1.354 H -4.086 -0.653 -2.272 H -2.995 5.043 -0.198 H -1.414 5.693 -0.577 H -1.668 4.862 0.968 H -3.836 -1.216 2.653 H -2.875 3.821 -2.172 H 0.446 4.574 -2.357 H -6.170 -0.424 0.235 H -6.434 -0.462 -1.530 H -7.079 -1.716 -0.466 H -5.346 -2.601 -2.801 H -4.467 -3.731 -1.728 H -6.168 -3.494 -1.517 H 2.881 4.367 -2.118 H 3.844 3.055 -0.274 H 0.600 -1.581 0.235 H 1.808 -3.919 -0.891 H 1.600 -4.102 0.857 H 3.505 1.890 1.466 H 3.479 -2.420 -1.717 H 2.395 -1.114 -1.225 H 3.744 -3.758 1.751 H 4.299 -4.036 0.095 H 4.666 -0.313 -1.558 H 4.133 -0.043 0.103 H 4.965 -1.654 1.914 H 6.048 -2.959 1.411 H 7.473 -1.231 0.737 H 6.428 0.170 0.746 H 6.694 0.277 -1.809 H 7.761 -1.143 -1.702 H 8.871 0.837 -1.697