%nprocshared=12 %mem=23GB %chk=I2_SynthNH3.chk #p opt=maxcyc=300 rm062x/def2tzvp scrf=(solvent=toluene,read,smd) pop=(nbo,savenbos) int=grid=ultrafine scf=(save,xqc) empiricaldispersion=gd3 geom=connectivity nosymm Title Card Required 0 1 Si 0.57568600 0.08524000 -0.58644500 O 0.58075900 1.45329600 -1.54767100 O 0.34167100 3.31820900 0.64408600 C 1.59000200 1.65142800 -0.52861500 C 1.37402200 2.71878300 0.44175400 H 2.61559300 1.62166900 -0.90254100 H 2.27255500 2.94095500 1.05716800 Cl 1.32724700 -1.41723600 -1.81382900 C -1.22238100 -0.18607200 -0.18557400 C -1.98357100 0.90353900 0.25174800 C -1.86315100 -1.41083200 -0.38339900 C -3.33709100 0.75598100 0.52095200 H -1.51379500 1.87494000 0.36337500 C -3.22040600 -1.55477500 -0.12678500 H -1.30548800 -2.25948700 -0.76376500 C -3.95641800 -0.47301700 0.33537600 H -3.91255000 1.60687600 0.86300900 H -3.70387800 -2.50846300 -0.29680600 H -5.01436500 -0.58361400 0.53717500 N 1.29165500 -0.86953200 1.16255200 C 0.87550900 -2.27982400 1.30825900 H -0.20878100 -2.33720500 1.34379300 H 1.24797400 -2.86291200 0.47053300 H 1.28123900 -2.68540300 2.23831000 C 0.77199600 -0.11388900 2.32075600 H 1.20148500 -0.51318800 3.24311600 H 1.04171500 0.93815600 2.23240400 H -0.31275300 -0.20256200 2.35892800 C 2.76591300 -0.80823400 1.17773600 H 3.14421400 -1.28093300 2.08709300 H 3.16213000 -1.32834900 0.30719300 H 3.08795000 0.23063800 1.15494700 1 2 1.5 4 1.0 8 1.0 9 1.0 2 4 1.0 3 5 2.0 4 5 1.0 6 1.0 5 7 1.0 6 7 8 9 10 1.5 11 1.5 10 12 1.5 13 1.0 11 14 1.5 15 1.0 12 16 1.5 17 1.0 13 14 16 1.5 18 1.0 15 16 19 1.0 17 18 19 20 21 1.0 25 1.0 29 1.0 21 22 1.0 23 1.0 24 1.0 22 23 24 25 26 1.0 27 1.0 28 1.0 26 27 28 29 30 1.0 31 1.0 32 1.0 30 31 32 alpha=1.2 --Link1-- %nprocshared=12 %mem=23GB %chk=I2_SynthNH3.chk #p freq=noraman rm062x/def2tzvp scrf=(solvent=toluene,read,smd) pop=(nbo,savenbos) int=grid=ultrafine scf=(save,xqc) empiricaldispersion=gd3 geom=check guess=(read,save) nosymm Title Card Required 0 1 alpha=1.2