%nprocshared=24
%mem=123GB
%chk=I2_Et3NHBF4_Cis_3.chk
#p opt 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                 -0.00370000   -0.00740000   -0.01480000
 C                  0.00000000    0.00000000    2.20230200
 N                  1.25644900   -0.00370000    0.51187000
 N                  1.25005300   -0.03296200    1.88386200
 N                 -0.81055600    0.03231800    1.09634400
 C                 -0.68100700   -0.12552700    3.52605100
 H                 -0.00058700   -0.57578200    4.25732300
 H                 -1.00215800    0.86308400    3.90357500
 O                 -1.77279200   -0.99308500    3.33043300
 C                 -2.79833800   -0.47624400    2.50781300
 C                 -2.24535500    0.23998400    1.21687700
 H                 -3.38956300   -1.35405100    2.22213600
 H                 -2.72047500   -0.14682000    0.30791100
 C                 -2.57065700    1.70476900    1.42377100
 C                 -3.67509300    0.57483700    3.22678300
 C                 -3.36052500    1.88810900    2.55908700
 C                 -3.74869200    3.17414200    2.93591600
 C                 -2.14669300    2.78404400    0.64979900
 C                 -2.52878100    4.06867100    1.03506000
 C                 -3.32621800    4.25992700    2.16820900
 H                 -2.18855600    4.91444800    0.43679200
 H                 -3.61697700    5.27087100    2.45907700
 H                 -1.53241100    2.65447100   -0.24303400
 H                 -4.36532400    3.32917400    3.82331000
 C                  2.47162500    0.28914900   -0.19299600
 C                  3.45411000   -0.70329300   -0.30261300
 C                  2.59624900    1.55314400   -0.78271200
 C                  4.58009100   -0.41041900   -1.07187900
 C                  3.73718600    1.79005800   -1.55521700
 C                  4.73047500    0.82253500   -1.72002200
 H                  5.35489900   -1.17341800   -1.18279500
 H                  3.84231400    2.75916300   -2.04866100
 H                 -3.45653100    0.57250600    4.30529700
 H                 -4.74022200    0.32160900    3.11767200
 C                  1.51974700    2.59242200   -0.64962700
 H                  0.67224700    2.36427800   -1.31573400
 H                  1.13911300    2.65357400    0.38096700
 H                  1.88615200    3.58117100   -0.94655000
 C                  3.26539400   -2.05286800    0.33368300
 H                  2.91897000   -1.96488400    1.37262400
 H                  2.51441500   -2.64209600   -0.21760200
 H                  4.20277700   -2.62250800    0.32247900
 C                  5.94610800    1.09740300   -2.56338000
 H                  6.82325400    1.29988400   -1.92856500
 H                  6.19243400    0.23394900   -3.19770600
 H                  5.79232900    1.96765200   -3.21518700
 C                 -0.42224700   -0.17845600   -1.36386800
 C                  0.62754500   -0.18567100   -2.38364100
 O                 -1.64270300    0.43333400   -1.67849500
 C                  0.68156200    0.60109100   -3.48077600
 C                  1.86714300    0.64193100   -4.34750000
 C                  2.71203300   -0.46596100   -4.51911400
 C                  2.23571900    1.85930000   -4.94164300
 C                  3.90697800   -0.35837600   -5.22337100
 H                  2.43531900   -1.43354700   -4.09517500
 C                  3.43072400    1.98114800   -5.64712200
 H                  1.59566000    2.73215200   -4.79752100
 C                  4.26410100    0.87183000   -5.77282400
 H                  4.55786100   -1.22493600   -5.34463700
 H                  3.71834900    2.93747800   -6.08514400
 H                  1.48244700   -0.83977100   -2.18343900
 H                 -0.09155900    1.35090900   -3.65386000
 H                 -0.97305900   -1.91710600   -1.36846500
 N                 -1.31043700   -2.79819100   -1.37767800
 C                 -0.23043400   -3.66838400   -1.92803300
 H                 -0.49763300   -4.71046100   -1.69187300
 H                  0.67687800   -3.41826300   -1.36423700
 C                 -2.53795400   -2.85364700   -2.22305600
 H                 -2.25147700   -2.46888800   -3.20661800
 H                 -2.80062100   -3.91774000   -2.33288400
 C                 -1.61206600   -3.14067500    0.04222200
 H                 -2.26814500   -2.34203500    0.40864100
 H                 -2.19274800   -4.07379700    0.04303700
 C                  0.01297200   -3.49178600   -3.41261900
 H                  0.95267800   -3.99789100   -3.66878500
 H                 -0.78116300   -3.93613600   -4.02624400
 H                  0.11484700   -2.43058700   -3.68542200
 C                 -3.70383200   -2.04632300   -1.69083700
 H                 -3.41473400   -0.99264900   -1.57627300
 H                 -4.50883800   -2.08685000   -2.43307000
 H                 -4.10872900   -2.43720200   -0.74747300
 C                 -0.39019500   -3.25837200    0.93310500
 H                  0.15262200   -4.19748300    0.77453100
 H                  0.31558500   -2.42725800    0.78867900
 H                 -0.72272300   -3.22757700    1.98105700
 H                 -1.49068900    1.34653000   -1.98604400
 B                 -0.75020100    4.19358200   -2.64607900
 F                 -1.43277800    2.93447700   -2.58449100
 F                  0.48076900    3.97956300   -3.26683700
 F                 -1.52267400    5.08114800   -3.37277800
 F                 -0.56833300    4.64601500   -1.33918400
 Br                 5.91541000    1.03695300   -6.69192900

 1 3 1.5 5 1.5 47 1.0
 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 1.0
 48 50 2.0 61 1.0
 49 86 1.0
 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 92 1.0
 59
 60
 61
 62
 63
 64 65 1.0 68 1.0 71 1.0
 65 66 1.0 67 1.0 74 1.0
 66
 67
 68 69 1.0 70 1.0 78 1.0
 69
 70
 71 72 1.0 73 1.0 82 1.0
 72
 73
 74 75 1.0 76 1.0 77 1.0
 75
 76
 77
 78 79 1.0 80 1.0 81 1.0
 79
 80
 81
 82 83 1.0 84 1.0 85 1.0
 83
 84
 85
 86
 87 88 1.0 89 1.0 90 1.0 91 1.0
 88
 89
 90
 91
 92

alpha=1.2




