%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** +3 1 O -0.397 0.255 -0.774 O -2.002 2.042 -0.282 O 1.348 -2.410 -0.483 O -3.295 -0.324 1.219 O -4.544 1.976 1.452 O 2.452 -2.047 3.052 O -0.744 -3.668 -0.293 O 2.592 2.784 1.000 O 2.347 -4.400 -1.937 O 4.765 5.730 0.899 O 2.029 1.814 2.996 O 5.634 4.739 -1.359 N -6.101 1.907 -1.971 H -7.002 1.348 -2.141 N 4.227 1.336 -0.595 H 3.238 1.680 -0.807 N 0.697 -6.385 -0.363 H 0.618 -5.654 0.420 C -4.420 1.621 0.058 C -3.975 0.079 -0.017 C 0.152 -1.060 1.296 C 1.199 -2.209 0.961 C -2.863 -0.162 -1.084 C 0.285 0.311 0.530 C -3.327 2.564 -0.558 C -1.700 0.860 -1.058 C 2.629 -2.221 1.632 C -5.844 1.987 -0.487 C 3.616 -1.107 1.181 C 0.330 1.706 1.281 C -5.118 -0.920 -0.366 C 4.389 -1.233 -0.183 C -0.146 -0.981 2.804 C 0.305 -3.173 -1.178 C -3.340 4.016 -0.062 C 3.284 -3.613 1.512 C 0.910 -4.349 -2.008 C 0.261 -5.737 -1.683 C 4.263 -0.046 -1.189 C -1.275 -5.525 -1.847 C -0.768 2.034 2.314 C -1.816 -4.332 -1.016 C 1.698 2.060 1.842 C 4.561 4.299 0.856 C 3.147 4.022 1.516 C 4.728 3.855 -0.664 C 5.150 2.396 -1.106 C 5.876 -1.559 0.055 C -4.113 -0.796 2.331 C -6.232 3.221 -2.688 C -2.884 -4.728 0.003 C 2.084 5.142 1.378 C 5.680 3.734 1.750 C 6.631 2.040 -0.848 C -7.430 4.107 -2.290 C -0.156 -7.561 0.043 C 2.129 -6.862 -0.386 C 1.635 5.466 -0.046 C -8.791 3.423 -2.388 H -0.810 -1.464 0.909 H 0.741 -3.122 1.410 H -3.321 -0.125 -2.101 H -2.442 -1.187 -0.967 H 1.315 0.257 0.136 H -3.460 2.627 -1.663 H -1.576 1.215 -2.111 H -6.085 3.009 -0.114 H -6.586 1.347 0.045 H 3.051 -0.169 1.251 H 4.376 -1.001 1.993 H 0.212 2.463 0.474 H -4.740 -1.967 -0.320 H -5.518 -0.756 -1.390 H -5.966 -0.843 0.348 H 3.987 -2.111 -0.736 H -0.181 -1.997 3.259 H -1.144 -0.532 2.990 H 0.625 -0.385 3.337 H -0.160 -2.444 -1.887 H -4.313 4.511 -0.275 H -2.540 4.593 -0.579 H -3.142 4.062 1.033 H 2.646 -4.390 1.992 H 4.272 -3.628 2.028 H 3.438 -3.904 0.453 H 0.679 -4.133 -3.080 H 0.558 -6.429 -2.510 H -3.638 1.718 1.882 H 3.311 -0.224 -1.751 H 5.056 -0.122 -1.971 H -1.469 -5.295 -2.922 H -1.849 -6.460 -1.664 H -5.327 1.350 -2.454 H -1.716 1.523 2.067 H -0.485 1.732 3.347 H -0.956 3.132 2.332 H -2.305 -3.601 -1.705 H 3.376 -2.227 3.484 H 3.739 4.033 -1.141 H 3.303 3.940 2.621 H 5.054 2.407 -2.221 H 5.979 -2.467 0.690 H 6.398 -1.764 -0.908 H 6.387 -0.712 0.565 H 4.380 1.303 0.460 H -4.322 -1.883 2.213 H -5.073 -0.242 2.429 H -3.547 -0.657 3.278 H -5.306 3.827 -2.552 H -6.321 3.022 -3.784 H -3.730 -5.249 -0.500 H -3.277 -3.815 0.503 H -2.458 -5.390 0.788 H 1.179 4.835 1.952 H 2.457 6.078 1.855 H 5.672 4.229 2.749 H 5.551 2.644 1.926 H 6.679 3.927 1.296 H 2.664 -3.434 -2.138 H 6.940 1.184 -1.488 H 6.811 1.748 0.208 H 7.301 2.893 -1.100 H -7.301 4.510 -1.260 H -7.442 4.986 -2.977 H -0.220 -8.312 -0.780 H -1.185 -7.249 0.321 H 0.243 -8.075 0.951 H 2.348 -7.451 -1.307 H 2.376 -7.505 0.492 H 2.850 -6.023 -0.324 H 4.862 5.984 1.898 H 5.366 5.703 -1.087 H 2.462 5.945 -0.616 H 0.784 6.184 -0.009 H 1.298 4.547 -0.576 H -8.929 2.962 -3.393 H -8.899 2.642 -1.602 H -9.595 4.179 -2.233