%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 -2.325 0.832 2.163 O 2.156 0.974 -0.183 O -0.747 -2.237 -0.742 O 4.040 0.024 0.694 O -2.383 4.098 2.805 O -4.054 0.997 -1.222 O -4.836 4.609 1.263 O -1.208 -3.066 1.418 O 3.592 1.961 -2.408 O -4.218 -1.072 -0.317 O 0.205 -6.454 -0.587 O 1.663 -5.408 1.636 N 6.524 2.458 -1.757 H 6.212 3.236 -1.167 C -1.427 1.964 2.249 C -0.067 1.857 1.565 C 0.550 0.431 1.555 C 1.106 0.031 0.166 C -1.801 1.226 3.459 C 0.067 0.024 -0.989 C -2.205 3.240 1.951 C -1.168 -0.864 -0.710 C -2.835 3.357 0.568 C 1.612 0.284 2.655 C -4.383 3.337 0.805 C -2.322 -0.553 -1.743 C 3.406 0.454 -0.497 C 0.726 -0.321 -2.335 C -5.295 2.924 -0.377 C 4.204 1.593 -1.181 C 5.702 1.220 -1.333 C -2.296 4.621 -0.130 C -5.320 1.400 -0.599 C 6.261 0.599 -0.045 C 5.343 -0.521 0.457 C -1.529 -3.134 0.038 C -3.624 -0.263 -1.009 C -2.573 -1.663 -2.780 C -1.326 -4.542 -0.518 C -5.106 3.735 -1.667 C 0.076 -5.086 -0.216 C 0.351 -4.980 1.285 C 0.099 -3.541 1.787 C -6.471 0.919 -1.478 C 5.829 -1.133 1.762 C 6.287 2.870 -3.191 C 8.007 2.315 -1.530 C 0.191 -3.437 3.302 C 0.421 -6.666 -1.974 H -0.175 2.239 0.546 H 0.609 2.558 2.068 H -0.249 -0.285 1.771 H 1.548 -0.968 0.255 H -1.106 0.517 3.900 H -2.532 1.654 4.141 H -0.316 1.048 -1.074 H -1.546 -0.645 0.292 H -2.575 2.474 -0.018 H 2.468 0.933 2.460 H 1.195 0.549 3.632 H 1.982 -0.743 2.715 H -4.566 2.586 1.590 H -2.054 0.359 -2.282 H 3.325 -0.406 -1.185 H 1.170 -1.320 -2.319 H -0.002 -0.292 -3.150 H 1.500 0.410 -2.571 H -6.299 3.151 0.007 H 4.110 2.466 -0.526 H 5.820 0.515 -2.162 H -2.672 4.702 -1.150 H -1.203 4.593 -0.179 H -2.589 5.519 0.417 H -5.373 0.893 0.369 H 6.336 1.353 0.747 H 7.257 0.187 -0.221 H 5.270 -1.307 -0.312 H -2.582 -2.841 -0.004 H -1.646 -1.937 -3.287 H -3.287 -1.314 -3.533 H -2.986 -2.560 -2.315 H -2.060 -5.205 -0.046 H -1.524 -4.536 -1.592 H -4.194 3.450 -2.197 H -5.947 3.580 -2.348 H -5.060 4.802 -1.437 H 0.829 -4.487 -0.755 H -0.330 -5.663 1.808 H -4.253 4.852 2.001 H 0.859 -2.893 1.324 H -7.426 1.234 -1.049 H -6.466 -0.172 -1.537 H -6.395 1.322 -2.491 H 6.817 -1.581 1.628 H 5.137 -1.911 2.092 H 5.894 -0.370 2.543 H 3.600 1.197 -3.005 H 6.646 2.067 -3.835 H 5.225 3.034 -3.338 H 6.855 3.781 -3.375 H 8.485 3.217 -1.907 H 8.364 1.445 -2.081 H 8.213 2.211 -0.468 H 0.069 -2.401 3.627 H 1.162 -3.802 3.642 H -0.594 -4.041 3.769 H 2.294 -4.867 1.138 H -0.433 -6.349 -2.588 H 1.318 -6.135 -2.327 H 0.569 -7.739 -2.113 charges.txt