%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 O -4.174 1.449 -2.863 O -1.183 -2.794 -0.551 O 2.530 0.370 0.166 O -1.349 -3.368 1.684 O -0.659 2.103 -3.203 O -3.811 3.968 -0.519 O -0.110 2.818 0.471 O -2.055 -5.203 -1.151 O 3.572 0.439 2.296 O 1.491 3.102 2.048 O 5.851 1.122 -1.205 O 5.805 3.097 1.015 O -3.982 6.036 -1.438 O 0.058 -5.430 -0.344 O 4.592 4.409 -0.388 N -1.648 -6.520 1.456 H -0.817 -6.020 1.080 C -2.775 1.112 -2.776 C -2.478 0.040 -1.732 C -1.119 -0.693 -1.832 C -0.804 -1.392 -0.473 C -3.558 0.805 -3.990 C 0.672 -1.303 0.022 C -1.816 2.301 -2.862 C 1.100 0.175 0.292 C -2.361 3.683 -2.502 C -1.087 -1.624 -3.054 C -2.417 3.785 -0.926 C 0.616 0.862 1.613 C -2.030 -3.246 0.440 C 1.615 -1.994 -0.979 C -1.459 4.760 -0.173 C -2.655 -4.620 0.030 C -2.840 -5.567 1.261 C -1.670 4.807 -3.280 C -0.018 4.212 0.040 C -3.218 -4.724 2.495 C -2.309 -3.484 2.750 C 3.413 -0.272 1.081 C 0.741 2.374 1.427 C -0.790 0.528 2.144 C -2.032 5.120 1.214 C 4.760 -0.473 0.382 C 5.560 0.840 0.160 C 4.875 1.996 0.896 C 4.438 1.599 2.319 C 0.967 4.286 -1.122 C -1.553 -3.471 4.070 C -1.360 -6.946 2.864 C -1.831 -7.757 0.614 C -4.476 5.095 -0.845 C 5.587 1.324 3.287 C -0.719 -5.378 -1.284 C -5.906 5.025 -0.371 C 4.749 1.392 -2.070 C -0.339 -5.563 -2.723 C 5.567 4.229 0.316 C 6.675 5.228 0.531 H -2.562 0.526 -0.752 H -3.299 -0.686 -1.780 H -0.353 0.070 -1.992 H -1.440 -0.941 0.288 H -3.451 1.423 -4.880 H -3.867 -0.224 -4.168 H 0.690 -1.871 0.959 H 0.725 0.772 -0.541 H -3.410 3.656 -2.804 H -1.250 -1.042 -3.965 H -1.866 -2.387 -2.989 H -0.123 -2.128 -3.155 H -2.226 2.798 -0.504 H 1.333 0.607 2.394 H -2.863 -2.539 0.587 H 1.208 -2.970 -1.249 H 1.746 -1.403 -1.890 H 2.605 -2.165 -0.556 H -1.355 5.686 -0.746 H -3.669 -4.418 -0.320 H -3.677 -6.236 1.054 H -1.842 4.660 -4.351 H -2.100 5.768 -2.997 H -0.594 4.835 -3.123 H 0.408 4.772 0.875 H -3.290 -5.361 3.379 H -4.241 -4.385 2.305 H -2.951 -2.591 2.724 H 2.993 -1.232 1.393 H -0.951 1.054 3.090 H -0.886 -0.541 2.345 H -1.585 0.837 1.462 H -2.974 5.664 1.144 H -1.325 5.764 1.744 H -2.197 4.226 1.822 H 5.349 -1.145 1.013 H 4.613 -0.980 -0.574 H 6.555 0.718 0.599 H 4.000 2.335 0.345 H 3.826 2.420 2.705 H 1.013 5.310 -1.505 H 0.693 3.611 -1.935 H 1.967 4.023 -0.767 H -1.047 -2.511 4.200 H -0.793 -4.255 4.122 H -2.250 -3.606 4.902 H -0.531 -7.652 2.826 H -1.074 -6.087 3.461 H -2.239 -7.433 3.285 H -2.143 -7.477 -0.388 H -2.598 -8.376 1.079 H -0.884 -8.295 0.582 H 6.215 2.212 3.401 H 5.178 1.063 4.267 H 6.215 0.494 2.951 H -6.414 4.183 -0.852 H -5.937 4.852 0.709 H -6.420 5.954 -0.614 H 4.330 2.389 -1.893 H 5.146 1.352 -3.088 H 3.949 0.651 -1.969 H -0.474 -4.617 -3.253 H 0.700 -5.882 -2.791 H -0.994 -6.300 -3.193 H 7.616 4.824 0.147 H 6.810 5.416 1.600 H 6.437 6.158 0.016 charges.txt