%mem=23800MB %nproc=8 #p wB97xd/GENecp nosymm opt freq=noraman scf=(maxcycle=500,xqc) scrf=(smd,solvent=n,n-dimethylformamide) Cluster -- Equilibrium project 0 1 6 0 -0.615573 2.676505 0.298729 8 0 -1.607828 2.881303 0.995522 7 0 0.116666 3.631396 -0.312362 1 0 -0.240360 1.662561 0.089748 6 0 1.287890 3.296871 -1.096897 1 0 2.195797 3.694023 -0.626549 1 0 1.374775 2.211534 -1.188378 1 0 1.203643 3.726536 -2.102046 6 0 -0.204237 5.034289 -0.157422 1 0 -1.113964 5.122937 0.436991 1 0 0.613449 5.560391 0.350404 1 0 -0.359909 5.500061 -1.137628 6 0 0.511523 -1.083526 -0.680010 8 0 0.406100 -0.044245 -1.331523 7 0 1.218260 -2.164875 -1.054320 1 0 0.016770 -1.209366 0.296384 6 0 1.285194 -3.356967 -0.232577 1 0 0.875658 -4.217890 -0.773838 1 0 2.325372 -3.575251 0.034309 1 0 0.709347 -3.212281 0.684614 6 0 1.945176 -2.185632 -2.307930 1 0 1.833580 -1.218397 -2.797642 1 0 3.007469 -2.379701 -2.122008 1 0 1.554095 -2.973293 -2.962164 6 0 -3.856722 1.966206 -3.514858 8 0 -3.662607 1.035574 -4.294060 7 0 -2.896489 2.704923 -2.927893 1 0 -4.874890 2.281069 -3.231697 6 0 -3.217194 3.771100 -1.997863 1 0 -2.838557 4.729670 -2.372648 1 0 -4.300770 3.845351 -1.878433 1 0 -2.777506 3.576069 -1.014624 6 0 -1.495893 2.426615 -3.186600 1 0 -1.400624 1.938353 -4.157947 1 0 -0.940028 3.369291 -3.202404 1 0 -1.065319 1.771969 -2.419683 6 0 -4.595713 1.359288 -0.097252 8 0 -5.712671 1.841743 0.049679 7 0 -4.309194 0.259228 -0.831783 1 0 -3.699107 1.792137 0.379468 6 0 -2.943934 -0.181725 -1.027986 1 0 -2.667342 -0.109494 -2.084638 1 0 -2.267388 0.447648 -0.446166 1 0 -2.824440 -1.224157 -0.707266 6 0 -5.353917 -0.450991 -1.540818 1 0 -6.320303 -0.087189 -1.189178 1 0 -5.272276 -0.283124 -2.621083 1 0 -5.270924 -1.526747 -1.356010 6 0 -3.472784 -2.400926 -3.737737 8 0 -4.244569 -3.262819 -3.333257 7 0 -2.125587 -2.438417 -3.616637 1 0 -3.821235 -1.486756 -4.246373 6 0 -1.285757 -1.367436 -4.114399 1 0 -0.604196 -1.739978 -4.889995 1 0 -1.914051 -0.575938 -4.531371 1 0 -0.689483 -0.937926 -3.300121 6 0 -1.477188 -3.544007 -2.947129 1 0 -2.237192 -4.268820 -2.653594 1 0 -0.754159 -4.026956 -3.615726 1 0 -0.947914 -3.189971 -2.054620 -C -H -P -F -S -O -N -Br 6-31G(d) ****