%NProcShared=16 %Mem=16Gb #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 3.780842 5.073035 1.038403 S 3.600424 -0.220414 -3.455638 O 0.486021 4.550422 -2.365593 O 6.543082 6.719349 -1.867086 O 2.759421 7.334071 -3.927035 O 3.199291 5.119842 -3.872629 O -0.411520 1.916416 0.420938 O 0.661702 -0.361506 1.714322 N 2.155324 5.674881 -1.084227 N 1.616495 2.977367 0.239110 N 1.460570 -0.489037 0.589874 N 2.859961 1.701036 -1.874733 N 4.162678 2.465195 -3.681164 C 2.122922 5.445050 0.370344 C 1.081080 4.317467 0.123003 C 1.105455 4.812195 -1.359109 C 3.169385 6.297729 -1.817486 C 4.251721 6.786637 -1.168685 C 4.503051 6.616587 0.314519 C 5.346543 7.503140 -1.910206 C 3.020267 6.256357 -3.352894 C 0.795871 1.885377 0.211393 C 1.536125 0.587239 -0.116574 C 2.344277 0.522346 -1.355904 C 7.652754 7.408358 -2.416005 C 2.632456 -0.614016 -2.056879 C 3.535492 1.494225 -2.978071 C 0.718863 -1.577729 2.468204 H 2.491213 2.833900 -0.267553 H 4.479775 2.237562 -4.612275 H 3.824511 3.433748 -3.559446 H 1.710583 6.303854 0.905736 H 0.135314 4.393720 0.657593 H 4.143351 7.468696 0.902938 H 5.579875 6.531374 0.482270 H 5.542408 8.479783 -1.432306 H 5.046461 7.702623 -2.946180 H 8.519130 6.747184 -2.337851 H 7.493065 7.661149 -3.475029 H 7.864806 8.340170 -1.869765 H 2.327633 -1.628490 -1.851776 H 0.062536 -1.417169 3.324642 H 0.357404 -2.422834 1.874523 H 1.738190 -1.778299 2.812629 charges.dat