%NProcShared=16 %Mem=16Gb #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 +5 1 O -0.766098 -0.046095 0.369545 O 2.061228 0.431721 0.221315 O -2.792686 0.012456 1.450985 O 1.204720 -2.447964 2.288639 O -1.981646 2.450973 0.313163 O -6.135895 0.770497 0.124298 O 4.209200 1.405692 0.241430 N -0.472417 -3.728571 0.357205 N 3.161881 -3.067642 0.473042 N -4.536000 0.770988 -1.840315 N 0.779880 2.818558 0.508712 N 6.354608 0.106178 -1.090322 C -0.342761 -1.304536 0.912410 C -0.162129 -2.353030 -0.220131 C 0.949740 -1.141513 1.730599 C 2.210781 -0.808623 0.909235 C 2.462080 -1.883609 -0.171166 C 1.185751 -2.234166 -0.960196 C -2.156725 0.045705 0.184111 C -4.027636 1.535684 -0.628438 C -2.489850 1.388375 -0.474297 C -4.846092 1.106323 0.639317 C -4.211363 -0.141143 1.301706 C 2.859164 1.515455 0.651703 C -0.524371 -4.894870 -0.611067 C -4.972865 2.271401 1.625835 C 2.204061 2.762156 0.038242 C 2.273762 2.713326 -1.490145 C -0.989547 -6.152445 0.106157 C -4.590593 1.570722 -3.110425 C 4.530446 1.788367 -1.053996 C 3.676627 2.364261 -1.901415 C 5.983251 1.556536 -1.314361 H 1.066552 -2.447078 3.246058 H -2.148247 2.229298 1.244054 H -6.715837 0.469196 0.838234 H 0.164314 -3.917178 1.142566 H -1.398177 -3.666295 0.795183 H 2.665784 -3.351089 1.330544 H 3.245624 -3.868955 -0.159672 H 4.115938 -2.812712 0.748075 H -3.995581 -0.081591 -2.008743 H -5.488808 0.462240 -1.580368 H 0.715056 3.079186 1.497498 H 0.222522 3.503075 -0.011442 H 0.306748 1.908147 0.397095 H 6.001988 -0.215812 -0.183083 H 5.963961 -0.503761 -1.814319 H 7.370821 -0.020930 -1.095879 H -1.107057 -1.647348 1.616842 H -0.943940 -2.200254 -0.965686 H 0.796761 -0.395304 2.512277 H 3.062878 -0.763222 1.594719 H 3.180747 -1.487866 -0.886768 H 1.355471 -3.086815 -1.621502 H 1.048618 -1.382471 -1.632956 H -2.519318 -0.797460 -0.425044 H -4.238883 2.583742 -0.843560 H -2.010204 1.464050 -1.454330 H -4.436065 -1.036641 0.707239 H -4.611993 -0.285781 2.306537 H 2.908125 1.557145 1.743311 H -1.210114 -4.599657 -1.406715 H 0.470525 -5.022992 -1.032961 H -5.636842 1.977308 2.444103 H -4.016857 2.555385 2.069674 H -5.398989 3.146188 1.129628 H 2.706677 3.651809 0.419839 H 1.565013 1.973424 -1.883082 H 1.990089 3.685031 -1.904948 H -1.991497 -6.029704 0.526981 H -1.025921 -6.969893 -0.617497 H -0.299584 -6.438693 0.904504 H -4.932485 0.913459 -3.908164 H -5.293357 2.389187 -2.965212 H -3.597255 1.953917 -3.337148 H 4.008971 2.613892 -2.901722 H 6.596797 2.131601 -0.617596 H 6.253108 1.813986 -2.336671 charges.dat