%mem=127800MB %nproc=24 #p wB97xd/GENecp nosymm opt freq=noraman scf=(maxcycle=500,xqc) scrf=(smd,solvent=n,n-dimethylformamide) Cluster -- Equilibrium project 0 1 6 0 -1.050694 2.329089 -0.274605 8 0 -2.219576 2.611625 -0.011252 7 0 -0.357886 2.795034 -1.330347 1 0 -0.457536 1.647803 0.355519 6 0 1.019642 2.402533 -1.557542 1 0 1.680257 3.276297 -1.509552 1 0 1.324234 1.677541 -0.797768 1 0 1.123083 1.943767 -2.547929 6 0 -0.956166 3.707558 -2.284394 1 0 -1.953053 3.982466 -1.938438 1 0 -0.342731 4.611158 -2.375784 1 0 -1.031526 3.234741 -3.271194 6 0 1.366839 -1.200477 1.023341 8 0 1.155302 0.002222 0.872474 7 0 2.106121 -1.975597 0.207146 1 0 0.941604 -1.759206 1.872768 6 0 2.345021 -3.375729 0.497713 1 0 2.078175 -3.994123 -0.367610 1 0 3.403230 -3.544896 0.728311 1 0 1.740615 -3.688202 1.352511 6 0 2.776500 -1.426842 -0.954694 1 0 2.515973 -0.373533 -1.059488 1 0 3.862957 -1.522820 -0.842947 1 0 2.468322 -1.968576 -1.855846 6 0 -3.547060 1.799692 -3.117306 8 0 -3.125123 1.090491 -4.029391 7 0 -4.383147 2.841357 -3.273485 1 0 -3.257203 1.640086 -2.068068 6 0 -4.883663 3.587603 -2.136883 1 0 -5.964486 3.436097 -2.035674 1 0 -4.378860 3.253920 -1.226217 1 0 -4.688596 4.657863 -2.272504 6 0 -4.864135 3.222900 -4.584998 1 0 -4.461445 2.526594 -5.321067 1 0 -5.958436 3.180461 -4.603497 1 0 -4.538145 4.241817 -4.827313 6 0 -3.916731 -0.364644 -0.109222 8 0 -5.032235 -0.261414 -0.614154 7 0 -3.349461 -1.518870 0.294565 1 0 -3.283031 0.518559 0.069774 6 0 -2.030820 -1.552695 0.889619 1 0 -1.386520 -2.234385 0.324393 1 0 -1.585386 -0.555479 0.879282 1 0 -2.082568 -1.905749 1.926685 6 0 -4.025919 -2.788213 0.125139 1 0 -5.008238 -2.607152 -0.311304 1 0 -3.450395 -3.435721 -0.545739 1 0 -4.142004 -3.286852 1.094650 6 0 -2.424184 -1.864046 -2.838850 8 0 -3.068983 -2.876747 -3.090968 7 0 -1.151198 -1.824742 -2.398519 1 0 -2.858352 -0.865228 -2.986418 6 0 -0.472175 -0.561088 -2.191612 1 0 0.402646 -0.495472 -2.850829 1 0 -1.145883 0.260874 -2.445214 1 0 -0.139785 -0.453890 -1.156067 6 0 -0.385346 -3.031857 -2.172972 1 0 -1.056841 -3.891208 -2.212705 1 0 0.395143 -3.146934 -2.935916 1 0 0.091837 -2.982175 -1.189010 6 0 -6.849159 0.898006 -3.214074 8 0 -7.609375 1.853466 -3.378962 7 0 -6.431601 0.052428 -4.177115 1 0 -6.430687 0.649087 -2.226540 6 0 -5.560723 -1.073100 -3.886176 1 0 -4.650442 -1.006911 -4.488223 1 0 -5.289604 -1.064968 -2.827882 1 0 -6.070897 -2.018791 -4.114976 6 0 -6.830918 0.229402 -5.556325 1 0 -7.422661 1.141931 -5.640244 1 0 -5.940657 0.290339 -6.191468 1 0 -7.434373 -0.623658 -5.893137 6 0 -2.633362 -0.440635 -6.509019 8 0 -3.718317 -0.848416 -6.917217 7 0 -1.579207 -1.225903 -6.192069 1 0 -2.405200 0.632349 -6.418467 6 0 -0.309390 -0.659539 -5.795935 1 0 0.486888 -0.964099 -6.485170 1 0 -0.374822 0.432104 -5.796652 1 0 -0.041610 -0.978280 -4.783253 6 0 -1.681990 -2.668921 -6.238139 1 0 -2.694789 -2.933821 -6.545648 1 0 -0.962301 -3.079321 -6.957041 1 0 -1.481865 -3.100196 -5.251742 6 0 -5.184384 -5.105167 -4.574016 8 0 -6.389451 -4.929929 -4.660277 7 0 -4.513915 -6.186762 -5.015195 1 0 -4.502986 -4.387363 -4.096307 6 0 -3.089295 -6.307413 -4.806863 1 0 -2.564338 -6.423934 -5.761220 1 0 -2.716164 -5.408328 -4.307018 1 0 -2.862707 -7.177856 -4.180288 6 0 -5.194909 -7.276225 -5.682418 1 0 -6.253300 -7.029972 -5.764156 1 0 -4.778002 -7.432552 -6.684291 1 0 -5.079428 -8.205744 -5.111674 -C -H -P -F -S -O -N -Br 6-31G(d) ****