%chk=000049058.chk %nprocshared=8 %mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 000049058 0 1 S 5.354600 0.6023000 -0.8585000 O -1.028400 -1.266600 -0.4610000 O -0.3011000 -2.448800 1.375400 N -3.755900 0.8208000 8.0000004E-03 C -3.276700 0.3663000 -1.291700 C -3.252400 -1.158000 -1.343500 C -5.111000 0.3267000 0.2595000 C -3.726100 2.282500 8.6400002E-02 C -2.353300 -1.739500 -0.2610000 C -5.597900 0.7377000 1.638800 C -2.327900 2.817700 -0.1717000 C -9.6400000E-02 -1.700200 0.4326000 C 1.239900 -1.136100 0.1159000 C 2.393300 -1.853300 0.4339000 C 1.341900 0.1114000 -0.4999000 C 3.750600 -7.5499997E-02 -0.4795000 C 3.648700 -1.323000 0.1362000 C 2.597200 0.6417000 -0.7976000 C 5.340000 2.143600 0.1001000 C 5.161000 1.850300 1.577600 H -3.909700 0.7449000 -2.105000 H -2.257700 0.7077000 -1.498600 H -2.835100 -1.437300 -2.320700 H -4.248000 -1.609900 -1.316700 H -5.821200 0.6709000 -0.5028000 H -5.144300 -0.7659000 0.2701000 H -4.432200 2.745400 -0.6145000 H -3.989900 2.619300 1.094100 H -2.701600 -1.478900 0.7444000 H -2.356200 -2.832400 -0.3513000 H -4.852900 0.5236000 2.412900 H -5.870100 1.796500 1.688900 H -6.502200 0.1726000 1.892300 H -1.570300 2.274400 0.4038000 H -2.057900 2.794000 -1.231900 H -2.276600 3.868400 0.1361000 H 2.330600 -2.827700 0.9113000 H 0.4607000 0.6964000 -0.7495000 H 4.536500 -1.896200 0.3917000 H 2.651800 1.613300 -1.282100 H 4.551800 2.810900 -0.2612000 H 6.297300 2.648900 -6.1799999E-02 H 5.254100 2.781000 2.148000 H 5.926600 1.161800 1.951300 H 4.174500 1.436300 1.807000 %chk=000049058-Freq.chk %nprocshared=8 %mem=31GB #p freq=noraman PBEPBE/SDD 000049058 0 1 S 5.734177 0.256547 0.328082 O -0.930085 -1.116043 -0.583951 O -0.467606 -2.692717 1.071819 N -4.050574 0.866342 0.086023 C -3.233414 0.739800 -1.148978 C -3.094575 -0.728829 -1.614692 C -5.510895 0.883323 -0.197855 C -3.611290 1.981352 0.968591 C -2.347335 -1.594806 -0.602884 C -6.364387 0.397642 0.989529 C -2.322180 1.652929 1.746262 C -0.080340 -1.761182 0.320141 C 1.304637 -1.218494 0.275268 C 2.272439 -1.766084 1.159327 C 1.691134 -0.182723 -0.612711 C 3.976875 -0.248936 0.265960 C 3.592603 -1.285981 1.159570 C 3.015159 0.298736 -0.620095 C 5.788834 1.830126 -0.727145 C 5.145274 3.044925 -0.042912 H -3.652925 1.354093 -1.983538 H -2.221405 1.131178 -0.944851 H -2.574277 -0.760793 -2.591808 H -4.098048 -1.173398 -1.766171 H -5.851176 1.901448 -0.518584 H -5.693953 0.211587 -1.057852 H -3.474695 2.929466 0.388230 H -4.420563 2.175586 1.696008 H -2.773262 -1.474616 0.408503 H -2.345496 -2.665621 -0.875021 H -6.071259 -0.628139 1.273539 H -6.241393 1.042835 1.878084 H -7.437573 0.399760 0.721234 H -2.479086 0.764325 2.382568 H -1.475685 1.435801 1.069894 H -2.030458 2.503567 2.390514 H 1.966307 -2.565606 1.841885 H 0.949397 0.235619 -1.299021 H 4.328855 -1.710723 1.850711 H 3.285886 1.090596 -1.324851 H 5.337899 1.604098 -1.708388 H 6.870367 1.982330 -0.884738 H 5.223568 3.936181 -0.694871 H 5.651506 3.270512 0.911183 H 4.077116 2.871992 0.173793