%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 -3.442 -0.741 1.841 O 0.373 3.141 -0.384 O -1.847 0.914 3.190 H -1.543 1.807 3.592 O -0.511 -1.185 1.837 O -1.164 3.259 3.482 O -1.989 -1.873 -2.643 O -1.357 5.880 3.825 O -0.127 -3.591 -1.566 O 8.899 -2.079 -2.615 N -4.433 -1.700 -0.495 H -4.160 -1.779 0.502 N 0.826 -2.928 0.389 N 3.158 -3.505 0.130 N 5.780 -3.354 -1.087 H 5.715 -4.140 -1.745 C -3.113 0.446 -0.209 C -2.046 2.748 -0.090 C -2.218 1.474 -0.930 C -2.441 -0.028 1.080 C -3.397 -0.747 -1.122 C -0.933 3.709 -0.605 C -1.787 2.421 1.364 C -1.988 1.172 1.897 C -1.267 -1.043 0.849 C -0.962 4.970 0.275 C -2.100 -1.521 -1.464 C -1.355 3.482 2.255 C -1.177 -1.774 -0.382 C -1.150 4.829 1.677 C -1.108 4.014 -2.097 C -0.758 6.235 -0.272 C -5.817 -1.119 -0.521 C -4.435 -3.069 -1.113 C -1.146 5.992 2.490 C -0.134 -2.827 -0.590 C -0.756 7.369 0.545 C -0.950 7.254 1.912 C 1.795 -3.990 0.417 C 3.309 -3.037 -1.244 C 4.166 -4.517 0.426 C 4.669 -2.382 -1.437 C 5.562 -3.922 0.302 C 7.161 -2.767 -1.220 C 7.506 -2.346 -2.648 H -4.046 0.951 0.067 H -2.987 3.316 -0.158 H -2.669 1.717 -1.896 H -1.241 1.020 -1.132 H -3.832 -0.428 -2.071 H -1.062 3.089 -2.678 H -0.303 4.657 -2.457 H -2.067 4.496 -2.306 H -3.026 -1.003 2.679 H 0.505 2.437 -1.035 H -0.606 6.358 -1.335 H -5.819 -0.154 -0.020 H -6.130 -1.009 -1.559 H -6.484 -1.802 0.003 H -4.619 -2.973 -2.182 H -3.472 -3.542 -0.940 H -5.226 -3.649 -0.640 H -0.603 8.350 0.106 H -0.954 8.136 2.547 H 0.689 -2.333 1.205 H 1.475 -4.758 -0.301 H 1.826 -4.435 1.417 H -1.379 6.768 4.211 H 3.177 -3.850 -1.983 H 2.546 -2.284 -1.454 H 4.048 -4.863 1.458 H 4.082 -5.408 -0.225 H 4.811 -2.073 -2.472 H 4.794 -1.523 -0.775 H 5.698 -3.093 0.998 H 6.335 -4.673 0.469 H 7.863 -3.539 -0.900 H 7.225 -1.924 -0.531 H 6.936 -1.457 -2.945 H 7.262 -3.157 -3.351 H 9.139 -1.655 -3.449 charges.txt