%mem=102GB
%nprocshared=24
%chk=ts1-olefin-add-c1-sdd.chk
#P B3LYP/GenECP OPT=(TS,CalcFC,NoEigen,MaxCycle=100,MaxStep=5) Freq=NoRaman SCRF=(PCM,Solvent=Dichloromethane) EmpiricalDispersion=GD3BJ Geom=Connectivity

opt of TS

1 1
 C                  3.55653100   -0.21884300   -1.69906900
 C                  4.31892100    0.20075800   -2.95820100
 C                  5.67067800    0.84404200   -2.51295100
 H                  6.29524400    0.05718700   -2.07902500
 H                  6.17178400    1.19656900   -3.42151100
 C                  5.51798600    1.97271000   -1.51987700
 C                  5.33080800    3.29866600   -1.93142600
 H                  5.34340800    3.54082500   -2.99054500
 C                  5.14588100    4.31105500   -0.98789500
 H                  5.01695300    5.33850000   -1.31652200
 C                  5.52746800    1.69516000   -0.14789900
 H                  5.69063100    0.67399800    0.18118400
 C                  4.61266300   -1.06809900   -3.78357100
 H                  5.18478600   -0.79904500   -4.67776200
 H                  5.18982700   -1.79166200   -3.20238000
 H                  3.68109800   -1.54637000   -4.10720700
 C                  3.49572800    1.18775600   -3.79492500
 H                  4.05563100    1.45235600   -4.69831500
 H                  2.54068600    0.74707100   -4.09454700
 H                  3.28827100    2.10306300   -3.23754500
 C                  1.21343300   -2.91112000   -1.11303100
 C                  0.62325900   -3.95107100   -2.06743100
 C                 -0.00065800   -5.08860600   -1.19465800
 H                 -0.54143300   -5.75431000   -1.87664500
 H                  0.81827100   -5.66673800   -0.75500400
 C                 -0.91055300   -4.59936400   -0.09287200
 C                 -2.27333400   -4.35168400   -0.30416700
 H                 -2.71519100   -4.55319600   -1.27588000
 C                 -3.06949900   -3.87022200    0.73601000
 H                 -4.12894800   -3.70193800    0.57104500
 C                 -0.37873500   -4.35991100    1.17895800
 H                  0.67280100   -4.56614700    1.35620600
 C                  1.75584500   -4.54155800   -2.92719200
 H                  2.53943500   -4.97780600   -2.30306400
 H                  1.35026400   -5.32283900   -3.57854200
 H                  2.20754700   -3.77037800   -3.56108900
 C                 -0.44297400   -3.31551700   -2.97030000
 H                 -0.82494600   -4.07117400   -3.66499200
 H                 -1.28113500   -2.92289800   -2.39302400
 H                 -0.02126500   -2.49178800   -3.55433300
 O                  2.42243100    0.33099400   -1.49107300
 O                  4.10244700   -1.08480300   -0.94641300
 O                  0.58067800   -1.80651100   -1.01046900
 O                  2.26628000   -3.20573900   -0.47117300
 Rh                 3.10005000   -1.75044200    0.72579100
 C                  3.26958100    0.89101000    1.93037700
 C                  3.86520500    1.98227100    2.82098100
 C                  5.28865700    2.32583400    2.27679400
 H                  5.93574600    1.46062200    2.45090100
 H                  5.67234300    3.14952600    2.88927700
 C                  5.32563900    2.69394000    0.81181700
 C                  5.13765700    4.01182400    0.37564300
 H                  5.00130500    4.80628400    1.10412800
 C                  4.00239800    1.41343700    4.24800100
 H                  4.45603300    2.16751500    4.89975600
 H                  4.63059800    0.51911800    4.25691100
 H                  3.02154900    1.15280800    4.66151900
 C                  2.97017200    3.22799300    2.84026200
 H                  3.42737300    3.99095700    3.47918900
 H                  1.98111900    2.99251800    3.24432700
 H                  2.83890700    3.64789100    1.84054100
 O                  2.20376200    1.17420500    1.28275500
 O                  3.86466300   -0.22826200    1.88501000
 C                  0.81188600   -1.74835400    2.56110200
 C                 -0.00322100   -2.14805400    3.79145800
 C                 -0.51027600   -3.61105800    3.57307800
 H                 -1.21065600   -3.82899300    4.38724800
 H                  0.34388100   -4.28529800    3.68990100
 C                 -1.15871100   -3.86703800    2.23160600
 C                 -2.51816800   -3.62314900    1.99553300
 H                 -3.15204900   -3.25871200    2.79841900
 C                  0.91507100   -2.11512400    5.02750900
 H                  1.78426800   -2.76273300    4.88919600
 H                  0.35893500   -2.45703200    5.90659100
 H                  1.26859100   -1.09657500    5.22357200
 C                 -1.18666500   -1.19102400    3.99581500
 H                 -1.72631800   -1.47478800    4.90532900
 H                 -1.88900200   -1.22522500    3.16017600
 H                 -0.84250700   -0.15840100    4.10911200
 O                  0.28950900   -0.86375600    1.79506300
 O                  1.92928800   -2.30677200    2.35758600
 Rh                 1.29017000   -0.24006500    0.12611600
 C                 -0.27868600    0.73288500   -0.54988400
 C                 -0.18488700    1.52234000   -1.81696300
 O                  0.29390100    2.73844500   -1.60966700
 C                  0.62295400    3.53732800   -2.78982300
 O                 -0.38625400    1.01162200   -2.90557600
 H                 -0.31924000    3.85550900   -3.24546700
 H                  1.15665800    2.89755400   -3.49285500
 C                  1.46109700    4.70139900   -2.30902900
 H                  2.38871300    4.34795900   -1.84878200
 H                  1.71701000    5.33778300   -3.16229300
 H                  0.91219800    5.30584200   -1.58012800
 C                 -4.73344300   -0.96265400   -1.34543700
 C                 -3.39890100   -0.64064600   -1.63837900
 C                 -2.90418200   -0.63294200   -2.93358700
 C                 -3.77981800   -0.93844800   -3.98047200
 C                 -5.11351100   -1.25528500   -3.72512600
 C                 -5.58485100   -1.26943800   -2.41592000
 I                 -2.07879700   -0.29264800    0.02095100
 C                 -5.22178300   -0.99366800    0.04980600
 O                 -6.53857400   -1.09640700    0.15883500
 C                 -7.06893100   -1.14854500    1.50466700
 O                 -4.46632000   -0.93539700    1.01940200
 H                 -1.87281700   -0.38427600   -3.13546800
 H                 -3.40185400   -0.93074000   -4.99767500
 H                 -5.78476000   -1.49644200   -4.54222500
 H                 -6.61707800   -1.51776400   -2.20047600
 H                 -6.81700700   -0.22976600    2.03709500
 H                 -6.65695500   -2.01014900    2.03307200
 H                 -8.14555200   -1.24455700    1.38115400
 C                 -4.74504600    4.63252000    2.26400000
 O                 -5.20341000    3.69415400    2.88600200
 O                 -5.39346700    5.80420500    2.12412100
 H                 -6.23567000    5.73027200    2.61475200
 C                 -3.38455400    4.66144900    1.60202400
 H                 -3.37523500    5.40767000    0.80318800
 H                 -2.67576800    5.00100500    2.36910000
 C                 -2.94367500    3.27325900    1.07278500
 C                 -1.46058700    3.30222600    0.83213800
 C                 -0.56375400    2.49834700    1.42968900
 H                 -0.86394300    1.75071000    2.16067500
 H                  0.50109200    2.61734500    1.27689100
 H                 -1.09353600    4.05281800    0.13696500
 C                 -3.74414800    2.89224800   -0.17307300
 C                 -5.02480300    2.33611300   -0.02840100
 C                 -5.80111700    2.03262800   -1.14671700
 C                 -5.30278500    2.25393000   -2.43257800
 C                 -4.02448500    2.78766200   -2.58847600
 C                 -3.25667400    3.11463300   -1.46786500
 H                 -2.27257400    3.54538600   -1.61362900
 H                 -3.61851800    2.95360800   -3.58190500
 H                 -5.89848100    1.99557300   -3.30213000
 H                 -6.78788400    1.60007000   -1.01184500
 H                 -5.41085900    2.15060900    0.96793200
 H                 -3.16153400    2.54253600    1.85885000

 1 2 1.0 41 2.0 42 2.0
 2 3 1.0 13 1.0 17 1.0
 3 4 1.0 5 1.0 6 1.0
 4
 5
 6 7 1.5 11 1.5
 7 8 1.0 9 1.5
 8
 9 10 1.0 52 1.5
 10
 11 12 1.0 51 1.5
 12
 13 14 1.0 15 1.0 16 1.0
 14
 15
 16
 17 18 1.0 19 1.0 20 1.0
 18
 19
 20
 21 22 1.0 43 2.0 44 2.0
 22 23 1.0 33 1.0 37 1.0
 23 24 1.0 25 1.0 26 1.0
 24
 25
 26 27 1.5 31 1.5
 27 28 1.0 29 1.5
 28
 29 30 1.0 70 1.5
 30
 31 32 1.0 69 1.5
 32
 33 34 1.0 35 1.0 36 1.0
 34
 35
 36
 37 38 1.0 39 1.0 40 1.0
 38
 39
 40
 41 82 1.0
 42 45 1.0
 43 82 1.0
 44 45 1.0
 45 82 1.0 81 1.0 63 1.0
 46 47 1.0 62 2.0 63 2.0
 47 48 1.0 54 1.0 58 1.0
 48 49 1.0 50 1.0 51 1.0
 49
 50
 51 52 1.5
 52 53 1.0
 53
 54 55 1.0 56 1.0 57 1.0
 55
 56
 57
 58 59 1.0 60 1.0 61 1.0
 59
 60
 61
 62 82 1.0
 63
 64 65 1.0 80 2.0 81 2.0
 65 66 1.0 72 1.0 76 1.0
 66 67 1.0 68 1.0 69 1.0
 67
 68
 69 70 1.5
 70 71 1.0
 71
 72 73 1.0 74 1.0 75 1.0
 73
 74
 75
 76 77 1.0 78 1.0 79 1.0
 77
 78
 79
 80 82 1.0
 81
 82 83 1.0
 83 84 1.0 100 1.0 121 1.0
 84 85 1.5 87 2.0
 85 86 1.0
 86 88 1.0 89 1.0 90 1.0
 87
 88
 89
 90 91 1.0 92 1.0 93 1.0
 91
 92
 93
 94 95 1.5 99 1.5 101 1.0
 95 96 1.5 100 1.0
 96 97 1.5 105 1.0
 97 98 1.5 106 1.0
 98 99 1.5 107 1.0
 99 108 1.0
 100 104 1.0
 101 102 1.5 104 2.0
 102 103 1.0
 103 109 1.0 110 1.0 111 1.0
 104
 105
 106
 107
 108
 109
 110
 111
 112 113 2.0 114 1.0 116 1.0
 113
 114 115 1.0
 115
 116 117 1.0 118 1.0 119 1.0
 117
 118
 119 120 1.0 125 1.0 136 1.0
 120 121 2.0 124 1.0
 121 122 1.0 123 1.0
 122
 123
 124
 125 126 1.5 130 1.5
 126 127 1.5 135 1.0
 127 128 1.5 134 1.0
 128 129 1.5 133 1.0
 129 130 1.5 132 1.0
 130 131 1.0
 131
 132
 133
 134
 135
 136

H C O 0
6-31G*
****
Rh I 0
SDD
****

Rh I 0
SDD


