%NProcShared=64 %Mem=54Gb #B3LYP/6-31G(d,p) SCF=Tight Pop=(ESP,Dipole,Regular) Iop(6/33=2) Iop(6/42=6) Iop(6/50=1) gfinput partial charges +1 1 S 0.806 1.277 0.272 O 1.280 -2.692 -1.075 O -3.239 -1.136 -0.839 O -2.495 -1.992 1.134 O -5.338 -0.747 0.128 O -5.771 0.413 -1.767 N 0.145 -1.256 0.439 N 3.373 -0.599 0.153 H 3.186 -0.013 -0.653 N 5.689 -0.254 0.022 C 1.010 -0.310 1.170 C -0.997 0.853 -0.079 C -0.987 -0.715 -0.299 C 2.232 -1.206 0.789 C 1.214 -1.926 -0.146 C -1.447 1.593 -1.342 C -1.848 1.265 1.133 C -2.305 -1.367 0.119 C 4.622 -0.782 0.571 C 5.539 0.627 -1.167 C 7.019 -0.570 0.597 C 6.814 1.314 -1.654 C 7.680 0.619 1.308 C 7.467 2.291 -0.661 C 8.374 1.623 0.380 C -4.552 -1.660 -0.616 C -6.858 1.101 0.317 C -5.948 0.260 -0.579 C -7.457 2.243 -0.518 C -6.036 1.674 1.494 C -7.984 0.190 0.861 H 0.799 -0.211 2.235 H -0.839 -0.927 -1.363 H 2.564 -1.831 1.620 H -1.407 2.675 -1.188 H -0.820 1.339 -2.201 H -2.481 1.324 -1.574 H -1.749 2.339 1.307 H -2.905 1.052 0.945 H -1.553 0.741 2.045 H 4.756 -1.423 1.436 H 4.804 1.398 -0.907 H 5.122 0.016 -1.975 H 6.865 -1.389 1.301 H 7.650 -0.954 -0.209 H 7.541 0.572 -2.000 H 6.501 1.864 -2.548 H 6.930 1.118 1.932 H 8.426 0.199 1.993 H 8.070 3.006 -1.232 H 6.686 2.880 -0.161 H 8.842 2.399 0.997 H 9.193 1.111 -0.142 H -4.972 -1.817 -1.606 H -4.495 -2.569 -0.023 H -8.118 2.848 0.109 H -8.039 1.857 -1.359 H -6.675 2.894 -0.920 H -5.223 2.314 1.136 H -5.608 0.878 2.108 H -6.688 2.283 2.127 H -7.580 -0.627 1.463 H -8.575 -0.240 0.046 H -8.656 0.783 1.489 charges.txt