%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** +4 1 O 1.118 0.001 -0.184 O -3.006 -1.839 -1.508 O -1.406 -0.705 2.335 O 3.210 0.552 0.776 O -0.296 -1.754 -1.992 O -2.751 2.449 -0.355 N -3.215 0.291 0.393 N 0.028 -3.142 1.422 N 0.700 2.749 -0.875 N 6.041 0.744 0.836 N -5.087 3.502 0.362 C 0.435 -0.782 0.796 C -1.943 -0.282 0.001 C -0.910 -0.119 1.131 C 0.310 -2.243 0.300 C -2.108 -1.755 -0.399 C -0.765 -2.387 -0.796 C 1.902 1.023 0.428 C 2.016 2.248 -0.491 C 3.994 0.156 -0.355 C 2.842 1.916 -1.736 C 4.188 1.327 -1.320 C 5.334 -0.348 0.166 C -4.157 -0.632 1.028 C -3.525 1.648 0.177 C -3.192 -3.184 -1.916 C 5.145 -1.520 1.127 C -4.903 2.083 0.648 H -0.769 -0.604 3.032 H 0.534 -2.145 -2.237 H -0.054 -4.105 1.095 H -0.796 -2.847 1.947 H 0.826 -3.101 2.056 H 0.776 3.563 -1.485 H 0.122 2.947 -0.058 H 0.236 2.012 -1.406 H 6.167 1.527 0.194 H 6.926 0.435 1.240 H 5.451 1.067 1.602 H -6.012 3.794 0.678 H -4.928 3.721 -0.621 H -4.398 4.018 0.908 H 1.055 -0.787 1.723 H -1.572 0.278 -0.889 H -0.739 0.969 1.306 H 1.290 -2.541 -0.140 H -2.537 -2.320 0.461 H -0.925 -3.471 -1.002 H 1.387 1.340 1.365 H 2.543 3.054 0.070 H 3.474 -0.674 -0.888 H 2.959 2.797 -2.409 H 2.292 1.130 -2.304 H 4.802 1.035 -2.204 H 4.746 2.122 -0.773 H 5.947 -0.692 -0.700 H -5.136 -0.191 1.330 H -3.675 -1.124 1.905 H -4.377 -1.434 0.285 H -3.892 -3.250 -2.781 H -3.526 -3.827 -1.069 H -2.203 -3.569 -2.258 H 4.606 -2.352 0.617 H 4.635 -1.209 2.069 H 6.158 -1.895 1.402 H -5.715 1.456 0.212 H -4.936 1.955 1.755