%NProcShared=64 %Mem=64Gb #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 C 9.238964 3.948315 6.979802 C 9.566148 4.777063 5.663138 C 11.512471 4.426236 6.947416 O 10.565344 3.607750 7.480662 N 10.978883 5.146777 5.920089 C 5.512752 0.621957 0.474119 C 8.575869 5.967321 5.410297 C 9.426854 0.651198 5.666510 C 9.284141 0.266680 3.043609 C 10.064033 0.155210 4.376577 C 3.998611 0.428267 0.681553 C 7.413155 1.398135 1.764475 C 7.788357 0.563373 3.016196 N 15.573522 0.137660 3.510621 C 7.315711 5.467904 4.683220 O 9.040865 1.947345 5.606544 C 15.213467 0.511912 2.225921 O 5.985855 1.356710 1.556695 C 3.385440 -0.200262 -0.581321 C 7.830796 2.909822 1.858504 C 8.532230 2.573094 6.822148 O 5.732036 1.363460 -0.716011 C 14.946271 1.868503 2.197682 N 15.149861 2.325240 3.478592 C 15.520659 1.243327 4.224493 C 7.373847 5.121467 3.188178 C 7.048949 3.612943 2.992418 C 3.735741 0.573291 -1.848459 C 15.161766 -0.457233 1.126807 O 12.650864 4.438584 7.384687 N 1.890796 -0.403251 -0.328591 O 9.343798 -0.034277 6.665795 O 9.870759 -0.057528 2.022919 C 5.267689 0.711604 -1.911048 O 6.256255 5.390332 5.289455 N 15.417462 -2.764904 0.413882 O 3.650870 -0.342400 1.824822 C 8.587112 4.759734 8.105993 O 9.212205 2.961814 2.283053 C 11.811135 5.872667 4.936936 C 9.104779 7.214013 4.668650 C 11.471618 0.769187 4.230721 C 7.068045 -0.804092 3.059261 C 15.442213 -1.815991 1.357594 C 7.613158 3.589611 0.501993 C 14.935085 3.689514 3.964800 C 6.998793 2.564969 6.835327 C 6.382445 6.049812 2.455725 C 14.836442 -0.093966 -0.189833 C 15.102734 -2.388735 -0.834974 C 1.301551 -1.492098 -1.179294 C 1.056885 0.845027 -0.399580 C 5.735222 1.547639 -3.091026 C 10.229641 2.902497 1.283884 C 13.268375 5.425776 4.750029 C 13.457619 3.995975 4.239705 C 14.806063 -1.069702 -1.180718 C 6.374790 1.165223 6.881385 H 9.545500 4.108956 4.794593 H 6.021815 -0.354213 0.393856 H 8.219103 6.332387 6.372318 H 10.180821 -0.924076 4.530660 H 3.589224 1.426562 0.860419 H 7.916234 0.956390 0.898704 H 7.509762 1.111122 3.915142 H 3.774359 -1.220982 -0.667688 H 8.885800 1.971922 7.663488 H 14.646023 2.535034 1.404088 H 15.743948 1.330117 5.279243 H 8.388107 5.300245 2.822172 H 5.977220 3.482006 2.822782 H 7.286904 3.078573 3.913011 H 3.300985 1.577215 -1.836046 H 3.376754 0.052718 -2.741012 H 5.718900 -0.291461 -1.967728 H 4.104197 -1.198810 1.784641 H 8.558403 4.149688 9.012819 H 9.186072 5.649407 8.317522 H 7.570651 5.072526 7.865925 H 11.300354 5.778822 3.975233 H 11.822863 6.936254 5.191653 H 9.515372 7.003405 3.679686 H 8.279619 7.921654 4.542100 H 9.867111 7.718327 5.263473 H 12.084454 0.531359 5.103647 H 11.951704 0.361465 3.340296 H 11.405011 1.853306 4.132336 H 7.351869 -1.365145 3.954605 H 5.988371 -0.650855 3.087026 H 7.325337 -1.413511 2.187722 H 15.698206 -2.135541 2.364210 H 6.548779 3.614426 0.269019 H 8.000316 4.610886 0.509730 H 8.106234 3.042517 -0.304621 H 15.525278 3.805215 4.877927 H 15.342895 4.380834 3.221391 H 6.679758 3.104574 7.731002 H 6.601171 3.124462 5.986630 H 5.381289 5.924335 2.877256 H 6.667135 7.101316 2.562605 H 6.338772 5.822073 1.389616 H 14.610824 0.938813 -0.438104 H 15.087631 -3.173171 -1.588928 H 1.874729 -2.405624 -1.028787 H 0.267632 -1.644549 -0.872348 H 1.339984 -1.185706 -2.223542 H 0.059469 0.600157 -0.038080 H 1.494424 1.615522 0.231586 H 1.005834 1.180979 -1.433267 H 5.422955 1.084793 -4.031057 H 5.311710 2.555109 -3.039821 H 6.825152 1.626380 -3.088698 H 10.162022 1.997093 0.672104 H 10.218196 3.784845 0.636122 H 11.177651 2.877608 1.824020 H 13.683532 6.128046 4.015208 H 13.825049 5.565186 5.677861 H 12.883561 3.848487 3.316748 H 13.086229 3.278702 4.976938 H 14.557882 -0.814600 -2.205827 H 6.734824 0.595301 7.742566 H 5.287089 1.251516 6.960241 H 6.591084 0.580911 5.983423 H 1.869906 -0.724954 0.649954 charges.txt