%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 3.344 -2.551 0.660 O 0.202 -1.903 -0.009 O -1.654 3.745 0.377 O -4.864 -1.871 1.808 O 1.239 -1.000 -1.816 O 3.328 0.223 1.996 N 7.087 2.172 -0.489 H 6.439 2.749 -1.035 C -3.604 0.671 -0.360 C -3.196 -0.360 0.749 C -2.173 -1.481 0.368 C -2.499 1.703 -0.777 C -2.768 -2.240 -0.870 C -4.093 -0.161 -1.578 C -4.825 1.397 0.282 C -0.791 -0.819 0.036 C -3.131 -1.272 -2.013 C -4.569 -0.807 1.296 C -1.731 2.321 0.451 C -5.564 0.335 1.107 C -0.290 1.742 0.722 C -0.268 0.218 1.058 C -1.985 -2.441 1.568 C -3.078 2.812 -1.682 C -1.947 -3.418 -1.420 C 0.270 2.444 1.980 C 0.576 2.025 -0.498 C 1.169 -1.839 -0.932 C 1.415 3.054 -0.661 C 2.211 -2.922 -0.742 C 4.141 -0.979 0.080 C 4.517 -0.115 1.294 C 5.370 -1.262 -0.800 C 5.229 1.175 0.835 C 6.064 0.031 -1.264 C 6.441 0.870 -0.044 H -2.793 0.199 1.606 H -1.777 1.175 -1.403 H -3.712 -2.666 -0.501 H -4.316 0.496 -2.424 H -5.051 -0.632 -1.316 H -5.464 1.849 -0.481 H -4.481 2.208 0.932 H -0.807 -0.400 -0.965 H -3.597 -1.846 -2.823 H -2.218 -0.845 -2.450 H -2.316 2.149 1.361 H -6.452 -0.066 0.607 H -5.895 0.691 2.088 H -0.772 0.076 2.019 H 0.780 -0.028 1.250 H -1.183 -3.153 1.378 H -2.907 -2.983 1.768 H -1.727 -1.888 2.478 H -3.749 3.481 -1.141 H -3.623 2.384 -2.526 H -2.275 3.424 -2.101 H -1.617 -4.103 -0.636 H -2.565 -3.990 -2.121 H -1.065 -3.082 -1.972 H -0.346 2.201 2.852 H 0.269 3.529 1.872 H 1.292 2.107 2.177 H 0.481 1.323 -1.324 H -0.981 3.958 -0.289 H 1.966 3.180 -1.588 H 1.603 3.793 0.113 H 1.737 -3.869 -0.473 H 2.767 -3.043 -1.672 H 3.385 -0.434 -0.495 H 5.194 -0.689 1.944 H 5.071 -1.842 -1.678 H 6.081 -1.881 -0.241 H 5.527 1.748 1.720 H 4.501 1.777 0.277 H 5.390 0.604 -1.912 H 6.954 -0.218 -1.850 H 7.217 0.362 0.536 H 3.573 0.558 2.869 H 7.911 1.999 -1.072 H 7.395 2.733 0.312 charges.txt