%nprocshared=24 %mem=123GB %chk=I3_Si_Down_Trans_1.chk #p opt=maxcyc=500 freq=noraman scrf=(smd,solvent=dichloroethane,read) nosymm pop=full geom=connectivity def2svp empiricaldispersion=gd3 iop(6/80=1) rm062x scf=(maxcycle=250,xqc) Title Card Required 0 1 C -0.59710000 -0.70929600 -0.50445900 C -1.87978900 -1.89455000 0.93228100 N 0.17542100 -1.44847200 0.36654100 N -0.60215100 -2.17517900 1.24861500 N -1.91129400 -0.98095800 -0.15992200 C -3.16664700 -2.43104800 1.45878600 H -3.07165100 -3.46385600 1.85836400 H -3.61677000 -1.75869100 2.21476900 O -4.05230200 -2.60686300 0.33844800 C -4.37764800 -1.43995600 -0.42582700 C -3.15005500 -0.53185900 -0.83136900 H -4.82388200 -1.91703900 -1.32907100 H -2.96327600 -0.57177700 -1.94599700 C -3.55118500 0.85756800 -0.39375800 C -5.38230500 -0.53419900 0.32392100 C -4.80214300 0.84679600 0.26709700 C -5.35883100 2.02476700 0.74700900 C -2.86514300 2.04597500 -0.60087700 C -3.42909500 3.23749500 -0.11506000 C -4.65480800 3.22567200 0.55277000 H -2.90158000 4.17839200 -0.26960800 H -5.07856200 4.15867300 0.92441100 H -1.90884600 2.06060900 -1.13668400 H -6.31847200 2.02606000 1.25703800 C 1.61465500 -1.56775600 0.37563700 C 2.24707300 -2.29686300 -0.66035700 C 2.35844900 -0.94653800 1.40700300 C 3.64422500 -2.39218200 -0.64349000 C 3.74957400 -1.07513500 1.39561900 C 4.39639200 -1.78936100 0.37396300 H 4.14925200 -2.94029700 -1.43706800 H 4.34013400 -0.59842700 2.17604200 H -5.53503400 -0.88118000 1.36373300 H -6.38299800 -0.57502500 -0.14776100 C 1.67582000 -0.15372600 2.46882300 H 1.08061000 0.66647700 2.02024100 H 0.99267100 -0.77789100 3.06449900 H 2.38096500 0.31576500 3.16807800 C 1.46044100 -2.93814300 -1.74713200 H 0.67938300 -3.60718100 -1.36010800 H 0.94186800 -2.18156700 -2.38039500 H 2.07895400 -3.52971500 -2.43448800 C 5.88551800 -1.89390700 0.38009800 H 6.24901000 -2.37728900 1.29897400 H 6.27931100 -2.47244800 -0.46593700 H 6.35173000 -0.89741200 0.33418900 C -0.16648900 0.11144800 -1.79865500 C 0.41115300 1.31655700 -1.59481600 H 0.69166300 1.88374100 -2.48048000 O -0.50853800 -0.54012000 -2.79208200 C 0.76166500 1.95775500 -0.29910800 H 0.15051600 2.88085200 -0.18066000 H 0.49765400 1.31555000 0.57463800 C 2.22860600 2.30443400 -0.18578800 C 2.62071900 3.41326500 0.58179200 C 3.21095800 1.52067600 -0.81065100 C 3.97468700 3.73154500 0.71886900 H 1.87154700 4.03401700 1.06612900 C 4.56245100 1.84349100 -0.67261300 H 2.90940100 0.65997800 -1.41032100 C 4.94928700 2.94860100 0.09328600 H 4.26983000 4.59462900 1.31166000 H 5.31594300 1.23363000 -1.16649600 H 6.00090900 3.20040200 0.19676900 1 3 1.5 5 1.0 47 1.0 2 4 1.5 5 1.0 6 1.0 3 4 1.0 25 1.0 4 5 11 1.0 6 7 1.0 8 1.0 9 1.0 7 8 9 10 1.0 10 11 1.0 12 1.0 15 1.0 11 13 1.0 14 1.0 12 13 14 16 1.5 18 1.5 15 16 1.0 33 1.0 34 1.0 16 17 1.5 17 20 1.5 24 1.0 18 19 1.5 23 1.0 19 20 1.5 21 1.0 20 22 1.0 21 22 23 24 25 26 1.5 27 1.5 26 28 1.5 39 1.0 27 29 1.5 35 1.0 28 30 1.5 31 1.0 29 30 1.5 32 1.0 30 43 1.0 31 32 33 34 35 36 1.0 37 1.0 38 1.0 36 37 38 39 40 1.0 41 1.0 42 1.0 40 41 42 43 44 1.0 45 1.0 46 1.0 44 45 46 47 48 2.0 50 2.0 48 49 1.0 51 1.0 49 50 51 52 1.0 53 1.0 54 1.0 52 53 54 55 1.5 56 1.5 55 57 1.5 58 1.0 56 59 1.5 60 1.0 57 61 1.5 62 1.0 58 59 61 1.5 63 1.0 60 61 64 1.0 62 63 64 alpha=1.2