%nprocshared=24
%mem=123GB
%chk=EpiT1_CisDD_to_TransDU_3.chk
#p opt=(calcfc,ts,noeigentest,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                 -0.16773200   -0.39203900   -1.72176200
 C                  0.03032600   -0.95134600   -0.43393100
 O                  0.54188700   -0.24076100   -2.69519000
 C                  1.07805600   -2.04847100   -0.27355600
 H                  0.81306700   -2.65201400    0.60846300
 H                  1.03446800   -2.73828200   -1.13794800
 C                  2.51850000   -1.60952000   -0.11543000
 C                  3.22883300   -1.86565600    1.06217300
 C                  3.18246800   -0.93859700   -1.15310500
 C                  4.54411900   -1.43015100    1.23091100
 H                  2.74565100   -2.41110700    1.87608600
 C                  4.49430900   -0.49429500   -1.00341500
 H                  2.64193400   -0.75188400   -2.08346500
 C                  5.16314600   -0.73433900    0.19665500
 H                  5.07998000   -1.63042900    2.15939900
 H                  4.99504000    0.03600100   -1.81438100
 H                  0.37811716    0.35530736    0.22587326
 C                 -1.34939700   -1.14443400    0.17617700
 C                 -2.21058500   -0.32152800   -0.74722200
 C                 -1.92321400   -2.54223300    0.16940900
 H                 -1.46665500   -0.75081200    1.20741100
 C                 -3.50100200    0.03703800   -0.50009300
 C                 -3.13073600   -2.79059000    0.71496100
 C                 -4.21783400   -0.53476100    0.62448100
 C                 -4.05157300   -1.77013400    1.17854600
 H                 -5.07098500    0.04834900    0.98491000
 H                 -4.77799300   -2.06992200    1.93879600
 O                 -1.50702300    0.10765000   -1.80878700
 H                 -1.33652300   -3.35303900   -0.27188600
 H                 -3.47011300   -3.82806400    0.79444500
 N                  0.70179700    1.59248200    0.84819400
 C                  0.87615300    2.60185500   -0.23818300
 H                 -0.06905600    2.62231900   -0.79485600
 H                  1.00484000    3.57974700    0.25319100
 C                  1.97420200    1.34427000    1.58837100
 H                  2.67347600    0.89493800    0.87098500
 H                  2.37336100    2.32508700    1.89257100
 C                 -0.39019100    1.98996900    1.79343100
 H                  0.03873500    2.73731600    2.47989500
 H                 -0.63451400    1.09982000    2.38456100
 C                  2.01535800    2.31569900   -1.19587500
 H                  1.87955800    1.34712600   -1.69545900
 H                  1.99956500    3.09281100   -1.97243700
 H                  3.00068700    2.35201600   -0.71296600
 C                 -1.64065400    2.53566300    1.13133800
 H                 -2.42785700    2.64609700    1.89165200
 H                 -1.47711900    3.52714000    0.69025300
 H                 -2.02390700    1.86081500    0.35580000
 C                  1.80189500    0.42682100    2.78477900
 H                  1.27182300   -0.49611000    2.50616400
 H                  2.79648800    0.14186000    3.15180500
 H                  1.26449000    0.90816900    3.61197800
 Br                 6.94630400   -0.12128400    0.41440800
 C                 -4.17505100    1.07412000   -1.32949600
 C                 -4.81762300    2.16414600   -0.72072100
 C                 -4.16777000    1.00347700   -2.73025900
 C                 -5.44356600    3.14466300   -1.48957800
 H                 -4.80337300    2.27429400    0.36677800
 C                 -4.79416100    1.98358900   -3.49748200
 H                 -3.65945000    0.16978800   -3.21593200
 C                 -5.43873500    3.05617400   -2.88118600
 H                 -5.93238200    3.98680800   -0.99632200
 H                 -4.77995800    1.90704800   -4.58626000
 H                 -5.93049700    3.82231000   -3.48285800

 1 2 1.5 3 2.0 28 1.0
 2 4 1.0 18 1.0
 3
 4 5 1.0 6 1.0 7 1.0
 5
 6
 7 8 1.5 9 1.5
 8 10 1.5 11 1.0
 9 12 1.5 13 1.0
 10 14 1.5 15 1.0
 11
 12 14 1.5 16 1.0
 13
 14 53 1.0
 15
 16
 17
 18 19 1.0 20 1.0 21 1.0
 19 22 2.0 28 1.5
 20 23 2.0 29 1.0
 21
 22 24 1.0 54 1.0
 23 25 1.0 30 1.0
 24 25 2.0 26 1.0
 25 27 1.0
 26
 27
 28
 29
 30
 31 32 1.0 35 1.0 38 1.0
 32 33 1.0 34 1.0 41 1.0
 33
 34
 35 36 1.0 37 1.0 49 1.0
 36
 37
 38 39 1.0 40 1.0 45 1.0
 39
 40
 41 42 1.0 43 1.0 44 1.0
 42
 43
 44
 45 46 1.0 47 1.0 48 1.0
 46
 47
 48
 49 50 1.0 51 1.0 52 1.0
 50
 51
 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


