%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 +3 1 O -0.700 0.364 -0.019 O -1.812 2.391 -0.266 O 0.485 -2.352 0.492 O -3.936 2.589 1.745 O -5.035 3.775 -0.177 O 1.804 -2.009 3.852 O -0.371 -4.430 0.108 O 2.604 2.661 1.251 O -0.109 -1.533 -1.951 O 4.001 4.932 -0.047 O 2.223 1.689 3.264 O 4.655 3.544 -2.157 N -4.773 0.920 -2.505 H -4.967 0.087 -1.942 N 4.131 0.456 -0.172 H 3.440 0.964 0.390 N 0.900 -4.271 -2.445 H 1.215 -4.168 -1.475 C -4.298 2.625 -0.563 C -4.255 1.646 0.690 C -0.312 -0.747 2.171 C 0.450 -2.097 1.920 C -3.125 0.579 0.640 C 0.127 0.400 1.194 C -2.838 3.007 -1.049 C -1.946 0.986 -0.256 C 1.886 -2.374 2.469 C -5.169 2.172 -1.766 C 3.038 -1.540 1.842 C 0.394 1.882 1.640 C -5.615 0.986 0.938 C 3.598 -1.955 0.447 C -0.464 -0.405 3.662 C -0.618 -3.030 -0.017 C -2.563 4.503 -1.044 C 2.170 -3.882 2.384 C -0.848 -2.654 -1.528 C -0.594 -3.877 -2.435 C 3.517 -0.858 -0.626 C -1.521 -5.010 -1.967 C -0.571 2.595 2.604 C -1.478 -5.194 -0.423 C 1.816 2.042 2.178 C 4.588 3.653 0.276 C 3.960 3.110 1.597 C 4.179 2.850 -1.018 C 4.615 1.385 -1.284 C 5.028 -2.515 0.559 C -4.275 2.258 3.094 C -5.449 0.750 -3.866 C -1.320 -6.634 0.034 C 3.956 4.108 2.775 C 6.106 3.817 0.427 C 6.091 1.129 -1.563 C -6.951 0.499 -3.782 C 1.182 -5.696 -2.833 C 1.715 -3.362 -3.332 C 2.820 5.139 2.814 C -7.353 -0.831 -3.134 H -1.317 -1.007 1.830 H -0.172 -2.864 2.396 H -3.509 -0.391 0.309 H -2.794 0.440 1.670 H 1.069 0.080 0.749 H -2.710 2.644 -2.085 H -2.144 0.655 -1.289 H -5.138 2.977 -2.502 H -6.199 2.052 -1.441 H 2.738 -0.490 1.880 H 3.861 -1.606 2.563 H 0.374 2.425 0.695 H -5.596 0.392 1.854 H -5.878 0.293 0.135 H -6.405 1.736 1.020 H 2.966 -2.747 0.040 H -0.654 -1.319 4.228 H -1.317 0.260 3.815 H 0.429 0.060 4.076 H -1.524 -2.790 0.559 H -3.278 5.031 -1.677 H -1.555 4.679 -1.426 H -2.634 4.906 -0.032 H 1.439 -4.422 2.991 H 3.168 -4.100 2.781 H 2.113 -4.270 1.366 H -1.925 -2.461 -1.642 H -0.817 -3.616 -3.472 H -4.798 3.913 0.759 H 2.488 -0.639 -0.913 H 4.065 -1.163 -1.518 H -2.530 -4.729 -2.280 H -1.301 -5.943 -2.489 H -3.762 0.917 -2.673 H -1.603 2.489 2.275 H -0.467 2.244 3.629 H -0.347 3.667 2.594 H -2.401 -4.787 0.012 H 2.584 -2.371 4.296 H 3.082 2.851 -1.016 H 4.524 2.227 1.918 H 4.038 1.094 -2.164 H 5.050 -3.363 1.247 H 5.397 -2.858 -0.412 H 5.737 -1.775 0.949 H 4.918 0.247 0.447 H -3.881 1.279 3.391 H -5.355 2.277 3.262 H -3.804 3.025 3.711 H -5.220 1.661 -4.420 H -4.934 -0.088 -4.339 H -2.142 -7.239 -0.356 H -1.336 -6.689 1.126 H -0.378 -7.067 -0.317 H 3.934 3.525 3.698 H 4.922 4.622 2.767 H 6.339 4.625 1.127 H 6.592 2.916 0.808 H 6.540 4.069 -0.541 H -0.232 -0.827 -1.283 H 6.242 0.104 -1.912 H 6.719 1.292 -0.685 H 6.417 1.808 -2.351 H -7.454 1.340 -3.293 H -7.296 0.512 -4.822 H 0.725 -5.897 -3.801 H 0.794 -6.371 -2.076 H 2.263 -5.811 -2.901 H 1.449 -3.581 -4.367 H 2.768 -3.580 -3.163 H 1.481 -2.332 -3.084 H 4.550 5.634 0.328 H 4.411 4.471 -1.996 H 2.762 5.728 1.898 H 2.983 5.819 3.655 H 1.848 4.664 2.970 H -6.852 -1.675 -3.619 H -7.126 -0.873 -2.062 H -8.431 -0.980 -3.230 charges.txt