%nprocshared=24 %mem=123gb %chk=I1_Trans_3.chk #p opt=maxcyc=500 freq=noraman scrf=(solvent=dichloroethane,read,smd) nosymm geom=connectivity def2svp empiricaldispersion=gd3 rm062x scf=(maxcycle=250,xqc) iop(6/80=1) pop=full Title Card Required 0 1 C -0.09732600 0.30296900 -0.05827300 C 0.20233000 0.70436600 2.10581200 N 1.17833100 0.57591100 0.25710100 N 1.37494200 0.84246200 1.57772000 N -0.71733700 0.33435000 1.15063800 C -0.25238400 0.78844900 3.52474800 H 0.60757800 0.76063800 4.20049800 H -0.80985100 1.72711900 3.70272900 O -1.04159900 -0.35524200 3.75710700 C -2.23313500 -0.43373700 3.00913300 C -2.11864700 0.13173900 1.53610500 H -2.46636600 -1.50640000 2.96981000 H -2.55562200 -0.58166800 0.81957900 C -2.87678000 1.43343900 1.57103200 C -3.38898100 0.36733300 3.64972200 C -3.59354100 1.56322100 2.75919200 C -4.37214400 2.69772600 2.97300000 C -2.89894000 2.40981100 0.57533800 C -3.67867000 3.54318500 0.80379500 C -4.41369800 3.68233200 1.99091900 H -3.72443500 4.33113800 0.04967400 H -5.01378900 4.57735700 2.14903300 H -2.31691300 2.28429300 -0.35277700 H -4.94348300 2.81670100 3.90134800 C 2.28376600 0.62757800 -0.64545900 C 2.96223700 -0.56301200 -0.94409300 C 2.60338900 1.86425400 -1.19972400 C 3.98758400 -0.48330700 -1.88129400 C 3.64630900 1.88746700 -2.13250900 C 4.33645600 0.73139500 -2.49051200 H 4.52731400 -1.39527400 -2.15508200 H 3.91210000 2.84041300 -2.60530200 H -3.12048000 0.63514300 4.68513600 H -4.30084900 -0.24792500 3.70291600 C 1.80381200 3.08432500 -0.84431300 H 0.75647600 2.91967000 -1.16817300 H 1.80569200 3.25469600 0.24334900 H 2.20584400 3.98092600 -1.33453500 C 2.56556400 -1.86354400 -0.30537500 H 2.51968000 -1.77125300 0.79118300 H 1.56964200 -2.17900700 -0.65556700 H 3.28020900 -2.65723600 -0.55570000 C 5.44467900 0.77072400 -3.50795400 H 6.41426000 0.53560500 -3.04051000 H 5.27754700 0.02394700 -4.29936500 H 5.52531500 1.75420200 -3.97757900 C -0.73799400 0.37160800 -1.44934400 C 0.15386200 -0.35274500 -2.49801100 O -0.95496700 1.63409100 -1.77404500 C 0.04660100 -1.64523100 -2.82962900 C 0.95741900 -2.42853300 -3.68275100 C 2.04255100 -1.86648700 -4.38248600 C 0.78536200 -3.81823700 -3.76220000 C 2.91727300 -2.65597500 -5.11414500 H 2.21012600 -0.78303100 -4.34261400 C 1.65545100 -4.62915400 -4.48710100 H -0.04681900 -4.28227200 -3.22667800 C 2.72208400 -4.03632200 -5.16187800 H 3.75269100 -2.20115200 -5.65204900 H 1.50940500 -5.70802200 -4.52675400 H 0.91891800 0.29403500 -2.94470700 H -0.75470000 -2.22933600 -2.35815200 H -1.66376800 -0.28054300 -1.36040000 Br 3.92208600 -5.12890900 -6.14829600 1 3 1.5 5 1.5 2 4 2.0 5 1.5 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 1.0 49 2.0 63 1.0 48 50 2.0 61 1.0 49 50 51 1.0 62 1.0 51 52 1.5 53 1.5 52 54 1.5 55 1.0 53 56 1.5 57 1.0 54 58 1.5 59 1.0 55 56 58 1.5 60 1.0 57 58 64 1.0 59 60 61 62 63 64 alpha=1.2