%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 -2.987 2.023 -0.894 O 0.468 1.056 0.754 O 3.710 -3.736 -0.576 O 5.619 2.008 2.062 O -0.428 0.665 -1.297 O -4.147 -0.396 1.971 N -5.581 0.980 0.848 N -5.511 -2.533 1.796 H -4.610 -2.204 2.199 C 4.695 -0.208 -0.581 C 4.225 0.387 0.793 C 2.914 1.241 0.814 C 3.818 -1.373 -1.161 C 3.119 2.404 -0.220 C 4.778 0.986 -1.572 C 6.136 -0.706 -0.259 C 1.703 0.323 0.431 C 3.524 1.868 -1.608 C 5.516 1.051 1.317 C 3.413 -2.428 -0.077 C 6.714 0.294 0.753 C 1.916 -2.362 0.410 C 1.602 -1.033 1.174 C 2.679 1.799 2.238 C 4.486 -2.040 -2.381 C 1.974 3.419 -0.363 C 1.712 -3.488 1.446 C 0.960 -2.514 -0.762 C -0.507 1.103 -0.164 C 0.166 -3.554 -1.028 C -1.736 1.771 0.419 C -4.294 2.943 0.042 C -5.447 3.265 -0.928 C -4.844 2.180 1.258 C -6.278 2.022 -1.285 C -6.730 1.261 -0.030 C -5.139 -0.227 1.239 C -5.876 -1.499 0.758 C -5.442 -1.951 -0.662 C -3.936 -2.236 -0.779 C -6.290 -3.135 -1.153 H 4.107 -0.442 1.506 H 2.907 -0.923 -1.557 H 3.980 2.963 0.170 H 5.625 1.621 -1.282 H 5.015 0.628 -2.579 H 6.098 -1.708 0.180 H 6.743 -0.777 -1.165 H 1.674 0.174 -0.642 H 2.682 1.329 -2.063 H 3.712 2.721 -2.271 H 4.027 -2.267 0.819 H 7.262 -0.179 1.575 H 7.398 1.022 0.305 H 2.208 -1.009 2.085 H 0.568 -1.119 1.519 H 3.457 2.513 2.501 H 1.706 2.284 2.313 H 2.706 0.996 2.984 H 3.808 -2.771 -2.824 H 4.722 -1.300 -3.149 H 5.404 -2.568 -2.116 H 2.336 4.294 -0.914 H 1.133 3.013 -0.932 H 1.598 3.770 0.601 H 2.422 -3.381 2.274 H 1.852 -4.477 1.004 H 0.703 -3.453 1.865 H 0.909 -1.668 -1.445 H 3.821 -4.320 0.185 H -0.484 -3.546 -1.898 H 0.125 -4.443 -0.407 H -1.450 2.722 0.879 H -2.131 1.118 1.204 H -3.846 3.875 0.402 H -5.065 3.741 -1.836 H -6.092 4.002 -0.432 H -5.541 2.842 1.788 H -4.067 1.885 1.959 H -7.168 2.317 -1.851 H -5.697 1.350 -1.926 H -7.239 0.339 -0.301 H -7.441 1.868 0.544 H -6.959 -1.384 0.796 H -5.668 -1.097 -1.309 H -6.198 -2.573 2.553 H -5.418 -3.475 1.414 H -3.627 -3.100 -0.179 H -3.329 -1.378 -0.481 H -3.696 -2.472 -1.820 H -6.098 -4.054 -0.588 H -7.361 -2.917 -1.092 H -6.047 -3.352 -2.197 charges.txt