%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 S 3.137 -2.695 0.175 O 0.348 -1.682 -0.313 O -1.691 3.838 -0.114 O -4.320 -1.648 2.410 O 1.174 -0.550 -2.142 O 3.138 -0.371 2.288 N 6.945 1.992 0.451 H 6.245 2.769 0.050 C -3.624 0.629 -0.230 C -2.985 -0.239 0.898 C -1.981 -1.339 0.424 C -2.671 1.719 -0.872 C -2.696 -2.231 -0.656 C -4.215 -0.308 -1.332 C -4.800 1.310 0.524 C -0.668 -0.677 -0.157 C -3.260 -1.392 -1.816 C -4.240 -0.686 1.658 C -1.707 2.424 0.151 C -5.401 0.246 1.434 C -0.219 1.913 0.177 C -0.051 0.452 0.699 C -1.579 -2.228 1.637 C -3.469 2.757 -1.699 C -1.857 -3.377 -1.235 C 0.613 2.811 1.131 C 0.425 2.046 -1.187 C 1.207 -1.487 -1.357 C 1.702 2.393 -1.380 C 2.195 -2.626 -1.367 C 3.912 -1.037 0.095 C 4.312 -0.564 1.500 C 5.118 -1.095 -0.849 C 5.072 0.766 1.442 C 5.857 0.243 -0.895 C 6.281 0.690 0.507 H -2.498 0.397 1.642 H -2.078 1.206 -1.626 H -3.553 -2.712 -0.163 H -4.565 0.264 -2.196 H -5.113 -0.818 -0.962 H -5.561 1.714 -0.152 H -4.437 2.142 1.140 H -0.900 -0.302 -1.149 H -3.812 -2.050 -2.500 H -2.459 -0.952 -2.418 H -2.118 2.357 1.162 H -6.216 -0.295 0.947 H -5.743 0.676 2.378 H -0.409 0.397 1.733 H 1.026 0.259 0.792 H -0.714 -2.865 1.429 H -2.382 -2.912 1.926 H -1.324 -1.618 2.510 H -4.043 3.434 -1.058 H -4.169 2.287 -2.394 H -2.795 3.362 -2.316 H -1.383 -3.978 -0.455 H -2.499 -4.053 -1.812 H -1.087 -3.016 -1.923 H 0.100 2.891 2.099 H 0.735 3.836 0.760 H 1.604 2.402 1.360 H -0.163 1.850 -2.078 H -1.212 3.991 -0.945 H 2.080 2.464 -2.397 H 2.421 2.593 -0.598 H 1.647 -3.563 -1.508 H 2.866 -2.516 -2.223 H 3.181 -0.322 -0.293 H 4.936 -1.316 1.998 H 4.807 -1.349 -1.868 H 5.822 -1.872 -0.524 H 5.387 1.046 2.456 H 4.385 1.562 1.120 H 5.207 0.998 -1.355 H 6.738 0.145 -1.543 H 6.995 -0.039 0.911 H 3.422 -0.079 3.171 H 7.776 1.928 -0.134 H 7.267 2.253 1.382