%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 +2 1 O -0.907 -2.008 -0.103 O -2.349 1.002 0.130 O 1.900 -1.520 2.211 O -2.054 -3.805 0.725 O -2.964 2.970 -1.011 O 0.923 4.112 0.364 O -5.025 -0.398 -0.356 O -2.020 -2.137 -2.420 O 3.722 2.417 -0.973 O 3.141 4.579 1.893 O -4.796 1.824 1.115 O 0.582 2.485 -1.190 N 4.446 -0.468 0.515 H 5.240 -0.174 -0.063 N -1.497 -5.074 -1.751 H -0.971 -4.718 -0.945 C -0.287 -1.568 1.138 C -0.937 -0.240 1.629 C 1.270 -1.729 0.938 C -0.972 0.911 0.565 C 1.845 -0.635 0.018 C 3.294 -0.578 -0.524 C -0.385 2.266 1.041 C -2.179 -2.576 0.015 C -0.466 0.120 3.051 C 1.537 -3.164 0.457 C 4.673 2.077 1.247 C -2.608 1.611 -1.149 C -2.736 -2.844 -1.425 C 4.285 0.612 1.588 C -5.053 0.805 -1.147 C -2.866 -4.366 -1.686 C 3.568 2.789 0.399 C -3.691 0.824 -1.876 C 3.365 4.331 0.503 C -5.174 2.084 -0.230 C -3.779 -4.935 -0.585 C 2.062 4.809 -0.244 C -4.363 3.286 -0.767 C -3.335 -4.470 0.832 C 3.654 -1.601 -1.606 C 4.871 -1.789 1.158 C 0.400 2.957 -0.082 C -1.378 3.215 1.739 C 5.055 2.710 2.603 C -6.198 0.745 -2.168 C 4.578 5.127 0.002 C 2.053 4.896 -1.773 C 6.386 -1.953 1.311 C -4.929 3.994 -1.998 C -3.195 -5.590 1.849 C -1.563 -6.570 -1.603 C -0.748 -4.755 -3.022 C 0.763 5.511 -2.328 C 7.117 -1.059 2.319 C -6.200 -0.724 0.382 H -0.532 -2.318 1.900 H -1.993 -0.503 1.748 H -0.402 0.605 -0.311 H 1.247 -0.623 -0.898 H 1.647 0.319 0.507 H 3.348 0.403 -0.999 H 0.397 2.038 1.775 H -2.866 -1.913 0.555 H -1.069 0.931 3.465 H -0.598 -0.746 3.707 H 0.587 0.400 3.104 H 2.586 -3.424 0.605 H 1.292 -3.289 -0.598 H 0.939 -3.876 1.034 H 5.586 2.065 0.635 H -1.676 1.612 -1.720 H -3.770 -2.479 -1.437 H 3.265 0.532 1.962 H 4.934 0.281 2.394 H -3.312 -4.531 -2.668 H 2.615 2.356 0.706 H -3.350 -0.197 -2.052 H -3.807 1.295 -2.857 H -6.222 2.400 -0.184 H -4.785 -4.565 -0.800 H -3.848 -6.022 -0.648 H 1.905 5.828 0.129 H -4.350 4.003 0.062 H -4.057 -3.736 1.214 H 4.663 -1.424 -1.994 H 3.581 -2.643 -1.296 H 2.961 -1.459 -2.439 H 1.667 -2.249 2.804 H 4.513 -2.581 0.507 H 4.330 -1.860 2.100 H -2.078 3.634 1.018 H -0.837 4.027 2.228 H -1.954 2.681 2.498 H 5.354 3.750 2.494 H 4.223 2.683 3.309 H 5.894 2.153 3.033 H -7.174 0.704 -1.678 H -6.195 1.622 -2.818 H -6.088 -0.145 -2.798 H 4.378 6.203 0.056 H 4.829 4.895 -1.036 H 5.452 4.918 0.624 H 2.241 3.921 -2.217 H 2.893 5.546 -2.044 H 6.520 -3.000 1.609 H 6.856 -1.868 0.323 H -5.960 4.315 -1.819 H -4.329 4.883 -2.209 H -4.911 3.364 -2.890 H -2.435 -6.316 1.545 H -4.148 -6.114 1.955 H -2.911 -5.185 2.823 H -1.265 -1.716 -1.973 H 4.599 2.697 -1.273 H 3.077 5.536 2.024 H -3.913 1.412 1.076 H -1.868 -6.835 -0.596 H -2.266 -6.966 -2.335 H -0.566 -6.965 -1.794 H 0.265 -5.146 -2.923 H -1.262 -5.251 -3.845 H -0.746 -3.682 -3.172 H 0.843 5.644 -3.411 H -0.103 4.873 -2.135 H 0.567 6.495 -1.886 H 6.656 -1.109 3.311 H 7.155 -0.010 2.008 H 8.153 -1.395 2.420 H -7.035 -1.010 -0.268 H -5.937 -1.586 1.001 H -6.508 0.096 1.038 charges.txt