%mem=106GB
%nprocshared=24
%chk=s3a-TS-Cyc-C2-cEst.chk
#P B3LYP/GenECP OPT=(TS,CalcFC,NoEigen,MaxCycle=100,MaxStep=10) Freq=NoRaman SCRF=(PCM,Solvent=Dichloromethane) EmpiricalDispersion=GD3BJ Geom=Connectivity

Opt of TS Geom

0 1
 C                 -1.01830200    2.45068200    1.56503700
 C                 -0.81260800    3.44139800    2.71623300
 C                 -0.70151800    4.87475000    2.10998200
 H                 -1.67456600    5.13712900    1.68313100
 H                 -0.51136600    5.56400000    2.94180100
 C                  0.36696800    5.02314900    1.05204900
 C                  1.68239900    5.37383500    1.37890300
 H                  1.94139400    5.58310000    2.41340900
 C                  2.65621700    5.46718600    0.38447500
 H                  3.67122000    5.75347500    0.64682900
 C                  0.05481700    4.77725500   -0.28969900
 H                 -0.96331600    4.51145800   -0.55355000
 C                 -2.05908000    3.38263500    3.62128600
 H                 -1.96142800    4.10746300    4.43764400
 H                 -2.96608900    3.60832000    3.05438100
 H                 -2.17032900    2.38635300    4.06530000
 C                  0.44187000    3.08491300    3.52455100
 H                  0.57654300    3.81586100    4.33091400
 H                  0.34748400    2.09114100    3.97145500
 H                  1.33800500    3.07635900    2.90172500
 C                 -2.73336200   -0.77068000    1.33401800
 C                 -3.53191700   -1.60009200    2.34700400
 C                 -4.66089500   -2.35694000    1.58174000
 H                 -5.19915200   -2.96657800    2.31798200
 H                 -5.36377200   -1.61199300    1.19670300
 C                 -4.16790100   -3.22104000    0.44454800
 C                 -3.80873200   -4.55997300    0.64059900
 H                 -3.92782100   -5.01012800    1.62290500
 C                 -3.31213400   -5.32015600   -0.41835600
 H                 -3.04618000   -6.36166700   -0.25902700
 C                 -4.02884800   -2.67210700   -0.83503800
 H                 -4.31452300   -1.63885700   -0.99933900
 C                 -4.17882900   -0.62349900    3.34944000
 H                 -4.81604900    0.09931300    2.83365700
 H                 -4.78652200   -1.17916100    4.07290500
 H                 -3.41211200   -0.07012300    3.90447800
 C                 -2.61890800   -2.58257200    3.08913200
 H                 -3.21187200   -3.17618100    3.79493700
 H                 -2.11527400   -3.25904200    2.39508200
 H                 -1.85383600   -2.04113800    3.65280200
 O                 -0.14244100    1.53760900    1.43277400
 O                 -2.04225800    2.61205700    0.83123900
 O                 -1.48166100   -0.99506200    1.25308400
 O                 -3.38344100    0.08252000    0.65695300
 Rh                -0.32296100    0.12047300   -0.03856700
 Rh                -2.38225000    1.27120000   -0.70140500
 C                  0.02674600    2.16430100   -2.07557300
 C                  0.82370800    2.99709800   -3.08658200
 C                  0.64825500    4.50402700   -2.72098600
 H                 -0.39788000    4.77236700   -2.89711500
 H                  1.25840400    5.08174400   -3.42626900
 C                  1.02280000    4.84646600   -1.29772200
 C                  2.33045600    5.20291600   -0.94606200
 H                  3.09164900    5.28418700   -1.71793600
 C                  0.22110300    2.75119300   -4.48393000
 H                  0.74389100    3.36192600   -5.22890600
 H                 -0.84151200    3.00612300   -4.50024100
 H                  0.32578900    1.69908400   -4.77450200
 C                  2.30570900    2.60130200   -3.07897500
 H                  2.85459000    3.22083900   -3.79791900
 H                  2.42986400    1.55313200   -3.36885800
 H                  2.75053000    2.73573200   -2.09065700
 O                  0.67750000    1.31778200   -1.37782000
 O                 -1.22125600    2.37624000   -2.01085600
 C                 -1.72268600   -1.06533500   -2.30421300
 C                 -1.92502700   -2.07804000   -3.43776700
 C                 -3.31842200   -2.75384400   -3.24928700
 H                 -3.43219400   -3.49039300   -4.05417700
 H                 -4.08614800   -1.98795500   -3.39520400
 C                 -3.51370400   -3.41350000   -1.90400500
 C                 -3.16104200   -4.75026600   -1.68245800
 H                 -2.77596800   -5.34801300   -2.50459500
 C                 -1.92873000   -1.29919300   -4.76852200
 H                 -2.71047300   -0.53519400   -4.77135000
 H                 -2.10262600   -1.98737900   -5.60365800
 H                 -0.96421600   -0.80425000   -4.93319000
 C                 -0.80481600   -3.12582000   -3.44614400
 H                 -0.99073900   -3.85520700   -4.24328500
 H                 -0.74256200   -3.65531800   -2.49310700
 H                  0.16545500   -2.65660900   -3.63653900
 O                 -0.69251000   -1.21218800   -1.56865500
 O                 -2.59255800   -0.14953600   -2.18803500
 O                  2.25555500    0.14945700    1.20070700
 C                  3.35579600   -0.13355000    2.05460400
 O                  3.53815800    0.59980700    2.97832900
 C                  4.28272800   -1.23217700    1.59288300
 H                  5.24436000   -1.02977800    2.07001800
 H                  3.92703500   -2.19181500    1.98407600
 C                  4.45421900   -1.31848200    0.04700600
 C                  5.71320100   -2.09562000   -0.30635100
 C                  6.70239900   -1.50574100   -1.09913000
 C                  7.86020200   -2.20927400   -1.43350900
 C                  8.04041600   -3.51599800   -0.97932900
 C                  7.05644000   -4.11475600   -0.19003800
 C                  5.90102100   -3.40931100    0.14292900
 H                  5.14218500   -3.88885300    0.75615400
 H                  7.18774600   -5.13245500    0.16622700
 H                  8.94066100   -4.06532900   -1.23869100
 H                  8.61989600   -1.73534500   -2.04840100
 H                  6.56426400   -0.48829700   -1.45615000
 C                  3.24510000   -1.95758600   -0.57385600
 C                  2.30503900   -1.30180400   -1.29146200
 H                  1.45154400   -1.82319800   -1.70803100
 H                  2.41791900   -0.25792700   -1.56780200
 C                  1.38047400   -0.72323500    0.71035400
 C                  1.20762500   -2.04229300    1.44679900
 O                  1.40639940   -2.22839333    2.62502497
 O                  0.90834972   -3.00544623    0.55256131
 C                  0.87360031   -4.36503592    1.05280376
 C                  0.84154739   -5.28119780   -0.15280629
 H                  0.79050375   -6.32483745    0.17539229
 H                 -0.02797305   -5.06962274   -0.78279089
 H                  1.74421223   -5.15014628   -0.75740720
 H                  1.75316162   -4.52253702    1.67874034
 H                 -0.01755794   -4.47363655    1.68116708
 H                  3.10074200   -3.01340600   -0.35922700
 H                  4.55702100   -0.29956500   -0.34130600

 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 53 1.5
 10
 11 12 1.0 52 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 71 1.5
 30
 31 32 1.0 70 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 45 1.0
 42 46 1.0
 43 45 1.0
 44 46 1.0
 45 46 1.0 105 1.0 81 1.0 63 1.0
 46 82 1.0 64 1.0
 47 48 1.0 63 2.0 64 2.0
 48 49 1.0 55 1.0 59 1.0
 49 50 1.0 51 1.0 52 1.0
 50
 51
 52 53 1.5
 53 54 1.0
 54
 55 56 1.0 57 1.0 58 1.0
 56
 57
 58
 59 60 1.0 61 1.0 62 1.0
 60
 61
 62
 63
 64
 65 66 1.0 81 2.0 82 2.0
 66 67 1.0 73 1.0 77 1.0
 67 68 1.0 69 1.0 70 1.0
 68
 69
 70 71 1.5
 71 72 1.0
 72
 73 74 1.0 75 1.0 76 1.0
 74
 75
 76
 77 78 1.0 79 1.0 80 1.0
 78
 79
 80
 81
 82
 83 84 1.0 105 1.5
 84 85 2.0 86 1.0
 85
 86 87 1.0 88 1.0 89 1.0
 87
 88
 89 90 1.0 101 1.0 117 1.0
 90 91 1.5 95 1.5
 91 92 1.5 100 1.0
 92 93 1.5 99 1.0
 93 94 1.5 98 1.0
 94 95 1.5 97 1.0
 95 96 1.0
 96
 97
 98
 99
 100
 101 102 2.0 116 1.0 105 1.0
 102 103 1.0 104 1.0 105 1.0
 103
 104
 105 106 1.0
 106 107 2.0 108 1.0
 107
 108 109 1.0
 109 110 1.0 114 1.0 115 1.0
 110 111 1.0 112 1.0 113 1.0
 111
 112
 113
 114
 115
 116
 117

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

Rh 0
SDD


