%nprocshared=8 %mem=24000MB #p wb97xd/genecp scrf=(solvent=toluene,smd) nosymm scf(xqc,maxcycle=150) Title Card Required 0 1 Ru 0.02718000 0.70446200 -0.01034900 H -0.55674400 0.52429200 1.46121800 P -0.29751700 3.09523300 0.28470100 C -1.23288100 3.50783200 1.84902700 H -1.32305700 4.60001500 1.86994200 C 1.24765300 4.14547600 0.44840000 H 1.88196800 3.52981600 1.09541100 C -1.39358100 3.83851200 -1.04075500 H -2.34418300 3.32102500 -0.86343500 C -1.65527400 0.66963200 -0.57546900 O -2.76641900 0.69687500 -0.93792500 P 0.18714300 -1.70830900 -0.16145200 C 1.83280600 -2.52134700 0.22117200 H 1.70292700 -3.56506800 -0.08387900 C -0.14159400 -2.31715000 -1.91038700 H 0.35953400 -1.54472100 -2.50638400 C -0.94939400 -2.60696100 1.02745900 H -0.48928500 -2.37243200 1.99659700 C 0.87860600 -0.20849500 5.37137500 C 1.12153600 0.02374000 4.02215600 C 2.23618000 0.77814700 3.62882800 C 3.10229700 1.29272400 4.60495200 C 2.85221700 1.05526800 5.95298500 C 1.74180400 0.30500900 6.33904200 H 0.00985700 -0.78981900 5.66729300 H 0.44508300 -0.36039600 3.26480400 H 3.96678300 1.87516600 4.29993400 H 3.52809900 1.45563700 6.70313700 H 1.54918000 0.12179100 7.39236300 C 2.51176900 1.02776700 2.24213300 C 2.81429200 1.25772500 1.09111600 H 3.08143200 1.46254200 0.07217600 C -2.37757600 -2.05434300 1.09058400 H -2.93574100 -2.59255300 1.86754500 H -2.38893100 -0.99380700 1.35177100 H -2.91976400 -2.18099000 0.14934100 C -0.97440800 -4.13240800 0.87452900 H 0.02389400 -4.57968600 0.83948300 H -1.50003800 -4.57751600 1.72869600 H -1.51314300 -4.43413300 -0.03013400 C -1.62850900 -2.29524000 -2.28443800 H -1.72776700 -2.45340300 -3.36513500 H -2.18147400 -3.09941800 -1.78617400 H -2.11785400 -1.34792300 -2.05305000 C 0.45714100 -3.67506000 -2.30208100 H 0.05134700 -4.50083100 -1.70834600 H 0.20793200 -3.87491900 -3.35186900 H 1.54760200 -3.70266700 -2.22757100 C 2.20113300 -2.52812200 1.70570200 H 3.18347800 -3.00120300 1.82956300 H 2.27785300 -1.51558500 2.10575500 H 1.49262700 -3.09260800 2.32033100 C 2.97689500 -1.92799200 -0.60608200 H 3.23847900 -0.92764900 -0.25208800 H 3.86526500 -2.56423400 -0.50432800 H 2.74125400 -1.83788900 -1.66974200 C 1.97422200 4.30333300 -0.89213800 H 2.99681900 4.65969300 -0.71453700 H 2.03081800 3.36440400 -1.45096500 H 1.47665800 5.04751100 -1.52421700 C 1.09553000 5.51024600 1.13393300 H 0.70446400 5.43988300 2.15301900 H 2.08603800 5.97786900 1.20337400 H 0.45348800 6.19208600 0.56976500 C -0.45880100 3.06393800 3.09374200 H -0.93089200 3.47911700 3.99288300 H -0.47154000 1.97467200 3.18228900 H 0.58880900 3.38227200 3.09361800 C -2.64468800 2.91729200 1.88168900 H -3.28578900 3.29367800 1.07839500 H -2.61737800 1.82456100 1.81621400 H -3.12628700 3.18124200 2.83161100 C -0.97111800 3.48457800 -2.47117900 H -0.79359700 2.41533300 -2.60230900 H -1.76756800 3.78798300 -3.16258700 H -0.05621000 4.00366900 -2.77108900 C -1.66228300 5.34214200 -0.92183100 H -2.47076500 5.61756600 -1.61062400 H -1.97166100 5.64924400 0.08249900 H -0.78284600 5.92917500 -1.20719400 Cl 1.46013100 0.89132900 -2.10086000 Ru sdd **** -C -H -O -P -Cl 6-311++g** **** Ru sdd