%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 2.115 -0.547 1.391 O 1.406 2.918 3.300 O -0.296 4.187 -0.206 O 0.470 -2.709 2.312 O -2.588 -2.901 3.121 O -4.231 -1.280 3.504 O 3.632 -1.652 0.262 O -3.496 -2.108 -1.500 O -4.098 -3.394 0.675 O -2.970 3.359 -0.644 O -3.892 3.082 1.720 O -4.032 3.572 -3.554 N 2.044 -2.791 -1.756 H 2.511 -2.191 -1.040 N -0.445 -1.360 -2.566 N -1.299 -1.194 -3.741 N -2.247 2.217 -3.098 C 2.935 -4.032 -1.809 C 4.389 -3.710 -2.248 C 2.421 -5.136 -2.770 C 4.564 -4.387 -3.619 C 3.681 -5.639 -3.504 C 1.965 -1.999 -3.038 C 0.647 -3.102 -1.210 C 0.486 1.164 1.981 C 0.821 2.687 2.010 C 0.918 -0.892 -2.924 C -0.448 -2.793 -2.220 C 1.597 0.214 2.530 C 1.716 3.361 0.924 C 1.132 -0.743 3.668 C 1.011 3.622 -0.440 C -0.088 0.714 0.635 C 0.000 -1.728 3.260 C 1.916 4.487 -1.398 C 3.090 2.689 0.793 C 0.767 0.098 4.909 C 2.650 3.580 -2.418 C -0.725 -2.352 4.438 C 1.290 5.651 -2.157 C 3.362 -0.992 1.264 C -2.392 -0.567 -3.517 C -1.970 -2.830 4.348 C -2.880 0.021 -2.234 C 0.215 5.677 -2.975 C -3.974 -2.597 2.984 C 1.218 -3.791 2.847 C -3.715 -0.229 0.046 C -4.001 -1.018 1.213 C -3.381 -0.792 -1.219 C 4.405 -0.665 2.302 C -2.804 1.419 -2.066 C -4.067 -2.427 1.450 C -4.122 -0.401 2.464 C -3.619 1.189 0.224 C -3.145 1.993 -0.845 C -4.126 0.978 2.670 C -0.708 4.575 -3.141 C -3.892 1.757 1.534 C -4.903 -3.604 3.619 C -1.875 4.536 -3.829 C -2.814 3.417 -3.516 C -4.330 1.607 4.022 C -2.430 5.639 -4.687 H 2.924 -4.378 -0.774 H 5.063 -4.173 -1.520 H 4.619 -2.642 -2.241 H 1.897 -5.929 -2.233 H 1.715 -4.726 -3.498 H 4.196 -3.737 -4.422 H 5.611 -4.616 -3.839 H 3.441 -6.093 -4.469 H 4.190 -6.398 -2.898 H 2.947 -1.566 -3.225 H 1.728 -2.684 -3.850 H 0.529 -2.521 -0.294 H 0.618 -4.159 -0.949 H -0.331 1.095 2.706 H -0.151 3.192 1.955 H 0.874 -0.379 -3.889 H 1.242 -0.156 -2.181 H -0.343 -3.428 -3.113 H -1.409 -3.034 -1.763 H 2.410 0.815 2.938 H 1.892 4.369 1.335 H 2.006 -1.347 3.940 H 0.800 2.672 -0.935 H -0.874 1.400 0.319 H 0.672 0.674 -0.144 H -0.528 -0.283 0.702 H -0.753 -1.178 2.689 H 2.682 4.945 -0.763 H 3.799 3.305 0.236 H 3.024 1.718 0.295 H 3.510 2.544 1.792 H 1.480 0.915 5.046 H 0.777 -0.514 5.812 H -0.229 0.545 4.824 H 1.431 3.873 3.452 H 3.369 4.164 -3.000 H 1.937 3.133 -3.117 H 3.195 2.773 -1.922 H -0.234 -2.435 5.402 H -0.216 5.142 -0.065 H 1.870 6.570 -2.097 H -3.016 -0.418 -4.401 H -2.519 -3.238 5.194 H 0.000 6.608 -3.494 H 0.625 -4.392 3.548 H 1.506 -4.417 2.000 H 2.133 -3.465 3.361 H 5.336 -1.156 2.022 H 4.102 -1.001 3.297 H 4.570 0.415 2.352 H -0.470 3.712 -2.536 H -5.940 -3.319 3.433 H -4.748 -3.658 4.699 H -4.718 -4.585 3.177 H -1.273 2.057 -3.319 H -5.264 2.179 4.052 H -4.369 0.845 4.800 H -3.519 2.305 4.254 H -3.805 -2.651 -0.722 H -2.010 3.593 -0.614 H -1.700 6.432 -4.859 H -3.320 6.077 -4.225 H -2.742 5.248 -5.662 H -3.606 3.506 0.873 charges.txt