%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 +3 1 O 0.406 -0.827 0.160 O -0.363 -2.845 1.107 O -2.713 -0.338 0.457 O -3.405 -2.944 1.193 O -3.076 0.718 -1.627 O 2.454 -2.967 0.718 O 3.705 2.391 -0.080 O 4.983 -2.273 -0.077 O -2.564 -2.982 -2.293 O -4.512 3.443 1.097 O -2.108 4.082 -0.456 O -0.660 1.171 -3.109 N 1.323 1.691 1.422 N -4.900 0.735 1.631 N 5.878 0.421 0.190 N 0.863 3.353 -0.134 N -0.276 3.294 1.884 N 8.034 0.825 -0.543 N 6.696 -0.706 -1.666 C -1.889 -1.408 -0.005 C -2.506 -2.831 0.099 C -0.627 -1.463 0.873 C 1.678 -0.649 0.803 C -1.220 -3.672 0.265 C 2.081 0.813 0.530 C 2.665 -1.662 0.210 C 3.582 1.152 0.611 C 4.118 -1.319 0.531 C 4.472 0.065 -0.023 C -3.650 0.167 -0.476 C -3.316 -3.274 -1.126 C -4.449 1.238 0.283 C -3.624 2.503 0.517 C -1.376 -5.030 0.920 C -2.985 2.995 -0.787 C -2.194 1.843 -1.427 C -1.602 2.184 -2.782 C 0.639 2.785 1.052 C -5.910 -0.377 1.628 C 6.878 0.169 -0.675 H -2.931 -2.762 2.017 H 1.492 -3.133 0.756 H 4.469 2.881 0.251 H 4.596 -3.148 0.086 H -3.016 -3.377 -3.050 H -3.988 4.191 1.420 H -2.397 4.874 -0.927 H -0.319 1.360 -3.994 H 1.277 1.430 2.399 H -5.265 1.554 2.134 H -4.065 0.414 2.136 H 6.137 0.829 1.079 H 0.201 4.027 -0.494 H 1.777 3.247 -0.561 H -0.790 4.121 1.617 H -0.625 2.754 2.663 H 8.105 1.646 0.038 H 8.859 0.524 -1.039 H 6.052 -1.478 -1.499 H 7.403 -0.811 -2.379 H -1.582 -1.224 -1.037 H -0.765 -0.981 1.848 H 1.597 -0.834 1.882 H -0.754 -3.774 -0.723 H 1.760 1.024 -0.494 H 2.541 -1.643 -0.885 H 3.861 1.267 1.667 H 4.259 -1.334 1.622 H 4.300 0.070 -1.104 H -4.305 -0.625 -0.846 H -3.524 -4.348 -1.032 H -4.286 -2.758 -1.120 H -5.350 1.488 -0.280 H -2.802 2.269 1.209 H -1.978 -5.688 0.288 H -1.859 -4.946 1.896 H -0.395 -5.496 1.052 H -3.772 3.332 -1.471 H -1.377 1.547 -0.759 H -2.414 2.242 -3.521 H -1.129 3.173 -2.718 H -6.260 -0.510 2.651 H -5.417 -1.285 1.284 H -6.737 -0.099 0.978 charges.txt