%mem=23800MB %nproc=12 #p wB97xd/GENecp opt nosymm freq=noraman scf=(maxcycle=500,yqc) scrf=(smd,solvent=n,n-DiMethylFormamide) Cluster -- Equilibrium project +1 1 47 0 4.034009 11.753057 1.743374 6 0 3.864501 8.441152 1.928084 6 0 4.240563 7.128484 2.274062 1 0 3.618535 6.300150 1.951703 6 0 5.405823 6.884492 2.984964 6 0 6.192974 8.009748 3.381958 6 0 5.754251 9.302180 2.979020 7 0 4.615519 9.489314 2.265916 6 0 7.362347 7.897288 4.202294 1 0 7.652360 6.921666 4.573776 6 0 8.099385 8.991107 4.543524 1 0 8.966215 8.872954 5.182776 6 0 6.543332 10.474207 3.346074 6 0 7.738782 10.304317 4.098086 6 0 8.495918 11.473596 4.420618 6 0 7.992750 12.701028 4.018052 1 0 8.539707 13.611241 4.240738 6 0 6.789601 12.787736 3.289806 7 0 6.097865 11.696889 2.961652 6 0 2.599747 8.701831 1.155506 1 0 1.876224 9.246067 1.775741 1 0 2.134065 7.768191 0.828086 1 0 2.804554 9.320470 0.274235 6 0 5.783221 5.479274 3.298136 6 0 4.843206 4.618811 3.891497 1 0 3.863055 5.001674 4.162155 6 0 5.164787 3.286280 4.153136 1 0 4.429319 2.637908 4.621823 6 0 6.425784 2.788421 3.815086 1 0 6.674767 1.749944 4.016219 6 0 7.364251 3.631839 3.214684 1 0 8.343474 3.250235 2.938146 6 0 7.048591 4.967316 2.960216 1 0 7.779384 5.609497 2.477199 6 0 9.785126 11.425818 5.163052 6 0 10.849242 10.612782 4.734028 1 0 10.730969 9.990310 3.851938 6 0 12.066929 10.620739 5.415982 1 0 12.882035 9.993250 5.065584 6 0 12.240168 11.434251 6.538867 1 0 13.187529 11.435357 7.071145 6 0 11.190207 12.247921 6.972206 1 0 11.315565 12.882288 7.845577 6 0 9.974524 12.248742 6.286959 1 0 9.159223 12.878396 6.632295 6 0 6.269893 14.120607 2.823223 1 0 6.491043 14.264442 1.757279 1 0 6.732436 14.943599 3.375580 1 0 5.182514 14.176047 2.943723 6 0 3.998966 12.811768 -1.399912 6 0 3.530607 13.467716 -2.555682 1 0 4.095636 13.377261 -3.477497 6 0 2.349954 14.193979 -2.534672 6 0 1.639715 14.276736 -1.296472 6 0 2.171568 13.576632 -0.177774 7 0 3.323575 12.863147 -0.252079 6 0 0.457636 15.067958 -1.123907 1 0 0.095202 15.659522 -1.956110 6 0 -0.201924 15.110558 0.067399 1 0 -1.082781 15.733425 0.169320 6 0 1.468218 13.627058 1.100050 6 0 0.258750 14.368725 1.203095 6 0 -0.411363 14.380138 2.465710 6 0 0.186620 13.711185 3.521953 1 0 -0.290891 13.697022 4.496102 6 0 1.396309 13.010665 3.343217 7 0 2.004726 12.968682 2.158424 6 0 5.289657 12.039322 -1.425525 1 0 6.087475 12.615304 -0.937998 1 0 5.606301 11.827082 -2.450717 1 0 5.187523 11.093913 -0.881622 6 0 1.882201 14.853093 -3.784866 6 0 2.762167 15.676567 -4.508674 1 0 3.761653 15.859830 -4.123865 6 0 2.356709 16.274859 -5.702400 1 0 3.046726 16.917136 -6.243121 6 0 1.069997 16.050767 -6.198812 1 0 0.755062 16.514867 -7.129546 6 0 0.190872 15.224537 -5.493741 1 0 -0.807881 15.035905 -5.878209 6 0 0.590701 14.631869 -4.295063 1 0 -0.094917 13.977676 -3.764371 6 0 -1.708477 15.075874 2.686164 6 0 -2.830062 14.800602 1.884289 1 0 -2.750095 14.081382 1.074169 6 0 -4.052488 15.424504 2.137738 1 0 -4.912344 15.193624 1.514558 6 0 -4.172657 16.336460 3.189687 1 0 -5.123933 16.825215 3.382353 6 0 -3.064482 16.615586 3.993728 1 0 -3.148648 17.325019 4.812645 6 0 -1.843430 15.985718 3.748718 1 0 -0.982782 16.210314 4.372760 6 0 2.017022 12.251305 4.484331 1 0 1.814696 11.176672 4.383747 1 0 1.612824 12.579770 5.446241 1 0 3.104432 12.381850 4.491025 Ag SDD **** -C -H -P -F -S -O -N -Br 6-31G(d) **** Ag SDD