%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 +2 1 O 2.931458 1.687269 -2.970636 O -1.183815 2.846410 -1.889052 O 0.392203 -0.709324 -3.366129 O 3.589009 2.600055 -4.963462 O -1.335445 3.504789 -4.148918 O -2.182397 -1.490667 -0.922706 O -1.244414 5.877585 -1.555410 O 4.948859 3.209724 -1.572745 O -0.782453 7.149888 -3.840208 O -2.213732 -5.127961 -1.289937 O -2.364820 -3.777221 -3.478096 O -0.008011 -1.209471 -0.364515 N 0.470263 -3.111174 -4.587413 N 7.020659 4.275028 -3.083010 C 1.515038 1.504206 -3.169832 C 0.835404 1.471585 -1.771503 C 1.255073 0.222202 -4.082001 C -0.722519 1.487644 -1.856302 C 2.556995 -0.521311 -4.462311 C 2.473329 -1.725369 -5.446915 C -1.397664 0.763513 -0.633324 C 3.502482 2.806961 -3.558555 C 1.351827 2.608300 -0.872100 C -2.044356 3.202459 -2.959063 C 0.458402 0.657127 -5.315050 C -2.295241 5.748201 -2.536210 C 4.916078 2.968182 -2.972374 C 1.962588 -3.061583 -4.861443 C 5.644506 4.095450 -3.722683 C -2.952632 4.356907 -2.532236 C -1.526390 5.936834 -3.864372 C 0.088325 -4.064806 -3.438950 C -1.387144 -3.940351 -1.251819 C 5.646940 3.870118 -5.231797 C -1.183005 -3.497300 -2.746755 C -0.593918 4.743881 -4.146811 C 4.188642 3.689287 -5.690779 C -2.341447 -2.907744 -0.543673 C 3.888945 -2.000791 -5.995766 C -1.108731 -0.742803 -0.622092 C -2.893155 1.079000 -0.514290 C -3.351887 6.846493 -2.358521 C -0.012124 -5.512474 -3.902139 C -0.097109 -4.248616 -0.490791 C -2.433474 -2.976993 0.987102 C -0.335590 -3.306029 -5.835227 C 0.081360 4.853162 -5.504768 C 4.077022 3.357530 -7.169589 C 7.564076 5.663162 -3.266253 C 8.038956 3.240375 -3.469230 C -3.041058 -4.268158 1.548770 C -1.591249 5.801807 -0.179498 H 0.788345 -0.909188 -2.501861 H 4.351158 3.942648 -1.357646 H -0.392766 7.179072 -2.950223 H -1.665624 -5.903300 -1.108310 H -2.706131 -4.608675 -3.100669 H 0.259939 -2.162487 -4.205303 H 6.823174 4.145488 -2.079826 H 1.130223 2.371911 -3.713004 H 1.126019 0.541615 -1.273967 H -1.057376 0.981818 -2.763705 H 3.220774 0.215222 -4.917836 H 3.059876 -0.846779 -3.542675 H 1.850947 -1.452141 -6.306063 H -0.891990 1.126720 0.269795 H 2.899042 3.711626 -3.363300 H 0.855272 2.581046 0.102366 H 2.424036 2.499960 -0.705108 H 1.155935 3.589772 -1.309689 H -2.658037 2.337143 -3.233291 H -0.402480 1.266313 -5.032116 H 1.100795 1.262854 -5.959924 H 0.099614 -0.195398 -5.895818 H 5.423718 2.010902 -3.122415 H 2.468084 -3.263388 -3.914372 H 2.186127 -3.882172 -5.545580 H 5.130295 5.036798 -3.501066 H -3.781197 4.387121 -3.247860 H -3.394612 4.137440 -1.556746 H -2.250231 6.018479 -4.683944 H 0.921587 -3.959052 -2.744388 H 6.091506 4.718730 -5.759626 H 6.206226 2.968002 -5.497719 H -1.084075 -2.411838 -2.744742 H 0.159218 4.711146 -3.349544 H 3.625010 4.610005 -5.475042 H -3.325722 -3.114392 -0.968370 H 4.576520 -2.282837 -5.190531 H 3.880064 -2.809434 -6.732583 H 4.289561 -1.106576 -6.480037 H -3.328199 0.558538 0.342130 H -3.033022 2.149929 -0.367118 H -3.445728 0.771054 -1.406100 H -3.924194 6.710799 -1.436797 H -2.872964 7.828158 -2.336221 H -4.059612 6.827408 -3.192326 H -0.097148 -6.164341 -3.029864 H -0.892329 -5.677168 -4.525744 H 0.880131 -5.824284 -4.450800 H -0.323041 -4.518449 0.542365 H 0.423948 -5.099577 -0.940237 H 0.571590 -3.390210 -0.474033 H -1.449516 -2.792009 1.429207 H -3.070815 -2.137839 1.286058 H -0.063395 -4.254226 -6.296355 H -1.390438 -3.303576 -5.568163 H -0.116810 -2.493239 -6.525822 H 0.791595 4.035893 -5.656514 H -0.664621 4.814658 -6.305706 H 0.618024 5.801888 -5.572874 H 3.028573 3.234555 -7.452172 H 4.505196 4.163676 -7.771358 H 4.611641 2.430361 -7.396589 H 6.842919 6.377534 -2.872055 H 8.503245 5.739337 -2.720366 H 7.734058 5.839691 -4.327056 H 7.620509 2.245936 -3.326995 H 8.322810 3.390831 -4.509010 H 8.906562 3.367974 -2.823756 H -3.165065 -4.172070 2.631610 H -4.026202 -4.461411 1.112818 H -2.419179 -5.145088 1.358390 H -2.016671 4.826414 0.081491 H -0.659775 5.932488 0.375731 H -2.289785 6.591620 0.120228 charges.dat