%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 +5 1 O -1.010218 -0.850996 0.174902 O 1.549993 -0.053312 0.595730 O -2.889133 -0.312124 1.355000 O 0.738167 -3.052357 2.480179 O -1.595640 1.749898 -0.139250 O -6.035536 1.220508 0.234047 O 3.437095 0.527735 -0.555443 N -0.425582 -4.498774 0.426739 N 2.947630 -3.485619 0.860617 N -4.718660 0.615415 -1.842220 N 1.129831 2.257051 -0.805128 N 6.272550 -0.109770 -1.056068 C -0.700138 -2.058477 0.863076 C 1.760594 -1.325179 1.202110 C 0.442599 -1.782474 1.858409 C -0.286426 -3.114912 -0.188034 C 2.233004 -2.353229 0.140893 C 1.102982 -2.832949 -0.788188 C -2.363266 -0.536324 0.056131 C -3.898839 1.314174 -0.770433 C -2.445894 0.775018 -0.737631 C -4.654537 1.216923 0.598253 C -4.307457 -0.111911 1.309221 C 2.604603 0.849622 0.577405 C -4.342978 2.428931 1.480749 C 2.025126 2.258852 0.416510 C 3.157617 3.284247 0.300150 C -4.586113 1.188065 -3.223804 C 4.380765 1.487289 -0.903080 C 4.301591 2.764622 -0.522977 C 5.436868 0.917837 -1.791967 H 0.633559 -2.999394 3.440548 H -1.595357 1.590236 0.819414 H -6.593289 1.221389 1.024857 H -0.026446 -4.507119 1.377259 H -1.413753 -4.758398 0.508283 H 0.024669 -5.226859 -0.137399 H 2.396469 -3.792587 1.675702 H 3.124101 -4.286151 0.246331 H 3.860693 -3.178405 1.210193 H -4.519851 -0.387908 -1.876044 H -5.697448 0.693829 -1.518120 H 1.541672 1.714801 -1.571732 H 0.186584 1.864248 -0.590779 H 0.977726 3.209060 -1.149336 H 6.805174 0.315607 -0.291369 H 5.682114 -0.841889 -0.652315 H 6.940991 -0.562840 -1.686198 H -1.564033 -2.403383 1.438610 H 2.513409 -1.235699 1.994216 H 0.117987 -1.041705 2.590411 H -1.006389 -3.099674 -1.006675 H 2.992682 -1.886607 -0.482714 H 1.438217 -3.666124 -1.413209 H 0.940730 -2.000849 -1.479083 H -2.925446 -1.348264 -0.433992 H -3.861834 2.359647 -1.079787 H -2.079800 0.622679 -1.755615 H -4.797050 -0.953189 0.800055 H -4.650957 -0.093126 2.344980 H 3.213550 0.802837 1.488706 H -4.965779 2.387198 2.379689 H -3.301911 2.451391 1.806928 H -4.562868 3.356702 0.947847 H 1.382264 2.485738 1.266324 H 2.776719 4.224898 -0.113220 H 3.500086 3.529054 1.312391 H -5.215456 0.602864 -3.892205 H -4.920882 2.223521 -3.196962 H -3.547065 1.129194 -3.541543 H 5.082315 3.453700 -0.822096 H 6.114336 1.692023 -2.146965 H 4.997745 0.396491 -2.644808 charges.dat