%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 3.592 0.773 -1.272 O 0.030 -0.824 -0.669 O -3.774 3.436 0.762 O -4.140 -3.030 1.966 O 0.669 1.154 -1.663 N 7.423 0.177 1.100 H 8.362 -0.215 1.568 C -4.478 -0.146 -0.086 C -3.494 -0.950 0.820 C -2.210 -1.495 0.116 C -4.013 1.320 -0.460 C -2.651 -2.331 -1.142 C -4.789 -0.974 -1.375 C -5.756 -0.104 0.797 C -1.256 -0.303 -0.295 C -3.557 -1.519 -2.086 C -4.456 -1.965 1.452 C -3.278 2.086 0.701 C -5.882 -1.480 1.438 C -1.708 2.144 0.617 C -1.006 0.762 0.797 C -1.435 -2.419 1.098 C -5.181 2.159 -1.035 C -1.513 -2.953 -1.961 C -1.170 3.053 1.754 C -1.255 2.783 -0.678 C 0.937 0.105 -1.095 C -0.196 3.593 -0.783 C 6.359 -0.783 1.417 C 7.586 0.051 -0.352 C 5.057 -0.146 -0.693 C 4.994 -0.364 0.828 C 6.353 0.559 -1.130 C 2.316 -0.393 -0.743 C 6.918 -2.027 0.713 C 7.734 -1.472 -0.463 C 7.233 1.524 1.604 H -3.206 -0.360 1.693 H -3.334 1.222 -1.306 H -3.250 -3.177 -0.776 H -5.424 -1.836 -1.135 H -5.380 -0.392 -2.089 H -6.659 0.137 0.225 H -5.659 0.650 1.587 H -1.641 0.165 -1.198 H -3.005 -0.706 -2.568 H -3.896 -2.168 -2.905 H -3.566 1.653 1.663 H -6.279 -1.412 2.454 H -6.493 -2.158 0.837 H 0.068 0.942 0.934 H -1.289 0.363 1.778 H -1.339 -1.959 2.087 H -0.422 -2.651 0.753 H -1.928 -3.388 1.224 H -5.917 2.414 -0.265 H -5.706 1.644 -1.842 H -4.805 3.095 -1.465 H -1.923 -3.645 -2.706 H -0.942 -2.199 -2.509 H -0.827 -3.530 -1.335 H -1.423 4.112 1.618 H -0.085 2.976 1.894 H -1.609 2.746 2.712 H -1.800 2.580 -1.594 H -3.639 3.763 1.668 H 0.463 3.866 0.030 H 0.056 4.008 -1.755 H 6.270 -0.955 2.495 H 8.491 0.555 -0.708 H 5.024 -1.123 -1.191 H 4.641 0.537 1.344 H 4.278 -1.161 1.062 H 6.511 0.393 -2.203 H 6.271 1.645 -0.998 H 7.584 -2.582 1.386 H 6.136 -2.717 0.380 H 7.387 -1.866 -1.424 H 8.785 -1.766 -0.344 H 2.340 -0.505 0.344 H 2.477 -1.356 -1.235 H 7.167 1.510 2.697 H 6.339 2.026 1.224 H 8.098 2.145 1.349