%NProcShared=10 %Mem=32Gb %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** +3 1 O 0.605 -2.681 0.178 O 1.010 -3.427 -2.038 O -0.410 -5.471 0.723 O -0.838 -0.085 3.331 O -2.572 -3.255 -3.079 O -1.551 1.200 0.185 O 1.778 1.297 0.657 O -2.518 -0.564 -0.856 N 4.176 -1.223 -2.094 H 5.165 -1.185 -1.672 N -2.768 -5.419 -1.144 H -3.550 -5.011 -1.761 N -3.042 5.418 1.465 H -2.842 5.167 0.442 C 2.662 -1.930 1.544 C 1.238 -2.673 1.503 C 0.177 -2.197 2.559 C 3.543 -2.024 0.263 C 2.899 -0.688 2.512 C 0.849 -3.864 -0.660 C -1.594 -4.445 -1.195 C -0.249 -4.955 -0.611 C -0.559 -0.873 2.154 C -1.349 -3.861 -2.612 C 3.187 -1.142 -0.954 C -0.203 -2.823 -2.583 C 3.552 0.679 2.147 C -0.774 -3.310 3.047 C 4.045 -0.019 -3.004 C 4.079 -2.505 -2.877 C -1.881 -1.033 1.373 C 4.645 -0.202 -4.415 C 5.204 -2.632 -3.927 C 5.733 -1.277 -4.431 C 0.125 -2.278 -3.973 C 4.982 0.653 1.589 C 2.637 1.672 1.446 C -2.481 -6.784 -1.695 C -3.395 -5.531 0.218 C -2.107 2.985 1.779 C -2.091 -0.112 0.201 C -2.481 2.303 0.429 C -3.030 4.137 2.275 C 2.671 3.104 1.862 C -4.406 6.060 1.465 C -1.981 6.406 1.911 C -4.491 7.260 0.497 C -2.245 7.873 1.504 C -4.000 2.045 0.172 C -3.141 7.961 0.268 C -0.637 3.346 2.007 C 0.346 3.743 1.150 C 1.692 4.020 1.716 C -4.773 1.182 1.178 C 0.164 4.055 -0.314 H 3.223 -2.696 2.140 H 1.439 -3.736 1.796 H 0.739 -2.009 3.501 H 3.557 -3.083 -0.066 H 4.597 -1.814 0.552 H 1.950 -0.365 2.974 H 3.498 -1.054 3.386 H 1.794 -4.378 -0.370 H -1.880 -3.562 -0.586 H 0.111 -5.794 -1.253 H 0.136 -0.282 1.523 H -1.065 -4.680 -3.314 H 3.162 -0.097 -0.605 H 2.160 -1.360 -1.314 H -0.511 -1.947 -1.963 H 3.700 1.139 3.157 H -1.376 -3.746 2.224 H -0.194 -4.137 3.519 H -1.473 -2.904 3.815 H 2.972 0.266 -3.135 H 4.551 0.854 -2.523 H 3.100 -2.542 -3.409 H 4.128 -3.402 -2.218 H -1.940 -2.053 0.962 H -2.744 -0.924 2.068 H 5.066 0.764 -4.779 H 3.840 -0.508 -5.125 H 4.818 -3.221 -4.792 H 6.059 -3.201 -3.493 H 6.577 -0.942 -3.783 H 6.131 -1.393 -5.466 H -0.762 -1.774 -4.420 H 0.941 -1.524 -3.898 H 0.457 -3.099 -4.648 H 5.478 1.633 1.782 H 5.012 0.488 0.494 H 5.581 -0.136 2.098 H 0.461 -5.992 0.937 H 0.047 -0.049 3.866 H -2.403 -2.985 -4.066 H -3.418 -7.386 -1.763 H -1.766 -7.343 -1.047 H -2.054 -6.725 -2.723 H -3.585 -4.526 0.663 H -4.381 -6.051 0.154 H -2.762 -6.113 0.926 H -2.274 2.166 2.518 H -2.256 3.031 -0.375 H -2.764 4.355 3.338 H -4.059 3.716 2.354 H 3.587 3.440 2.346 H -4.650 6.412 2.498 H -5.200 5.332 1.169 H -1.853 6.397 3.020 H -0.997 6.117 1.477 H -5.224 7.995 0.905 H -4.879 6.918 -0.491 H -1.281 8.397 1.308 H -2.753 8.406 2.343 H -4.120 1.589 -0.839 H -4.515 3.031 0.118 H -2.612 7.486 -0.592 H -3.316 9.031 0.006 H -0.315 3.155 3.033 H 1.883 5.039 2.050 H -4.485 1.398 2.229 H -5.864 1.382 1.068 H -4.623 0.099 0.978 H 1.033 4.632 -0.708 H -0.738 4.676 -0.492 H 0.098 3.107 -0.893