%mem=152GB
%nprocshared=36
%chk=ts1-acid-add-c1-PF6-X2n-t3.chk
#P B3LYP/GenECP OPT=(TS,CalcFC,NoEigen,MaxCycle=150,MaxStep=10) Freq=NoRaman SCRF=(PCM,Solvent=Dichloromethane) EmpiricalDispersion=GD3BJ Geom=Connectivity

opt of TS

0 1
 C                 -3.66101603    0.90694104   -1.42622441
 C                 -4.58882147    0.69449272   -2.62662604
 C                 -5.95410015    0.15136820   -2.10128688
 H                 -6.42742909    0.93944778   -1.50768770
 H                 -6.58849181   -0.02536074   -2.97736655
 C                 -5.83843143   -1.10671537   -1.27230323
 C                 -5.91260684   -2.38003532   -1.85124638
 H                 -6.10202065   -2.47656253   -2.91692883
 C                 -5.76037101   -3.52262996   -1.06408386
 H                 -5.83225836   -4.50631549   -1.51943723
 C                 -5.61684332   -1.01190463    0.10691821
 H                 -5.57558819   -0.03113093    0.56758154
 C                 -4.81790120    2.06867051   -3.28944076
 H                 -5.47765552    1.95356571   -4.15613433
 H                 -5.27690109    2.77183361   -2.58958385
 H                 -3.87077689    2.49572121   -3.63855791
 C                 -3.97172004   -0.27480351   -3.64138977
 H                 -4.65215520   -0.39197857   -4.49190785
 H                 -3.01423572    0.10034216   -4.01265902
 H                 -3.80223552   -1.25876664   -3.19967409
 C                 -1.13712997    3.44810560   -0.77476911
 C                 -0.67581927    4.65150612   -1.60230386
 C                 -0.14821425    5.73797131   -0.61413774
 H                  0.24661172    6.56037567   -1.22174371
 H                 -1.00009421    6.12782037   -0.04876384
 C                  0.90269412    5.23568849    0.34739794
 C                  2.26431303    5.22669558    0.01948687
 H                  2.59366456    5.62766897   -0.93505517
 C                  3.20144716    4.72434844    0.92318759
 H                  4.25534219    4.75198908    0.66883609
 C                  0.51369446    4.73335958    1.59461767
 H                 -0.53786874    4.74892553    1.86214842
 C                 -1.90025823    5.21186464   -2.35372151
 H                 -2.69407308    5.49680629   -1.65868582
 H                 -1.60314320    6.09468667   -2.93012442
 H                 -2.30148908    4.46928843   -3.05275001
 C                  0.40708581    4.25466320   -2.60551943
 H                  0.72455867    5.13772838   -3.17075943
 H                  1.27984844    3.82787030   -2.11110107
 H                  0.02724787    3.51437325   -3.31260560
 O                 -2.54664631    0.28335752   -1.42446820
 O                 -4.06186523    1.69941895   -0.51909571
 O                 -0.55214237    2.32637792   -0.95901287
 O                 -2.08059778    3.65648098    0.04676328
 Rh                -2.86089468    2.09112206    1.11604530
 C                 -3.02798536   -0.67334096    1.94116768
 C                 -3.60442312   -1.87265060    2.70207594
 C                 -5.12577624   -1.98508700    2.37742525
 H                 -5.62389276   -1.09047923    2.76284085
 H                 -5.50899827   -2.84295320    2.94180313
 C                 -5.43518958   -2.14541655    0.90720494
 C                 -5.51716300   -3.40797215    0.30570096
 H                 -5.39868751   -4.30178505    0.91220925
 C                 -3.43544409   -1.58925188    4.20946279
 H                 -3.84413542   -2.42373712    4.78939911
 H                 -3.95670651   -0.67268526    4.49850716
 H                 -2.37571970   -1.48191903    4.46853535
 C                 -2.87323632   -3.16701122    2.33246538
 H                 -3.35010946   -4.01447422    2.83661890
 H                 -1.83243749   -3.12479231    2.65520410
 H                 -2.88386241   -3.34775951    1.25674288
 O                 -2.02089262   -0.88132002    1.18667871
 O                 -3.58541505    0.45152139    2.12687668
 C                 -0.36715793    1.86142029    2.59308513
 C                  0.61799107    2.09396991    3.74271652
 C                  0.94574524    3.61846956    3.80733900
 H                  1.69644409    3.75184966    4.59477093
 H                  0.04172789    4.14783633    4.12477380
 C                  1.43670921    4.20281377    2.50306804
 C                  2.79361726    4.20890506    2.15473171
 H                  3.53221506    3.82437645    2.85279782
 C                 -0.06604420    1.67010710    5.05709745
 H                 -0.98874537    2.23284754    5.22082025
 H                  0.61021771    1.85163315    5.89940773
 H                 -0.31046112    0.60154722    5.04164584
 C                  1.89453123    1.27021576    3.53075925
 H                  2.57559839    1.42705286    4.37475056
 H                  2.41041166    1.54812095    2.60998674
 H                  1.66169568    0.20518489    3.46527153
 O                  0.05106162    1.14099136    1.62777848
 O                 -1.51873211    2.39086983    2.66911832
 Rh                -1.18203609    0.64675863    0.07796142
 C                  0.14041087   -0.55582581   -0.70457772
 C                 -0.22366161   -1.53303387   -1.77107279
 O                 -0.84826917   -2.61797464   -1.34636074
 C                 -1.54478067   -3.40622530   -2.37725698
 O                 -0.11548746   -1.17364753   -2.93018017
 H                 -0.79107985   -3.75362384   -3.08017165
 H                 -2.23658365   -2.72823105   -2.87907559
 C                 -2.25616408   -4.53414462   -1.66788521
 H                 -2.98792032   -4.14973156   -0.95302826
 H                 -2.79032904   -5.13547128   -2.41115725
 H                 -1.54191793   -5.18154905   -1.15364904
 C                  3.71487865    2.23177931   -2.16325186
 C                  2.65426098    1.31504241   -2.22280844
 C                  1.84778011    1.18616328   -3.34096240
 C                  2.09428949    2.01488902   -4.44057795
 C                  3.12034164    2.95720343   -4.40601867
 C                  3.92356561    3.06308913   -3.27493284
 I                  2.33021219   -0.00945772   -0.53368230
 C                  4.64973512    2.26173518   -1.01469823
 O                  5.54384904    3.24716787   -1.07326204
 C                  6.55002867    3.24826237   -0.03605025
 O                  4.62597230    1.43215794   -0.11258170
 H                  1.04597748    0.46045003   -3.37021243
 H                  1.46797896    1.91590478   -5.32137768
 H                  3.30331660    3.60072151   -5.25974872
 H                  4.73990004    3.77415135   -3.24031605
 H                  7.13944148    2.33078812   -0.09074173
 H                  6.07961391    3.32507449    0.94596321
 H                  7.16826793    4.12031826   -0.24012546
 C                  0.64195476   -2.79258175    1.50602320
 O                  0.73047339   -1.66480209    1.00090998
 O                  0.36584682   -3.89694989    0.85210628
 H                  0.32757055   -3.72374590   -0.11538101
 C                  0.91406031   -2.98939408    2.97351893
 H                  0.86471296   -2.01259387    3.45879369
 H                  0.14769760   -3.64095445    3.40275438
 C                  2.31067647   -3.64606927    3.20464912
 C                  2.57326757   -3.73868393    4.68661529
 C                  2.69286476   -4.88683946    5.35265650
 H                  2.88033727   -4.90848905    6.42265375
 H                  2.61144322   -5.84835985    4.85001349
 H                  2.65574753   -2.79372319    5.22278463
 C                  3.39500851   -2.89903218    2.44099403
 C                  3.85231215   -3.43012857    1.23198424
 C                  4.79244930   -2.74877497    0.45800844
 C                  5.29702526   -1.52436247    0.89549583
 C                  4.84581738   -0.98255483    2.10391128
 C                  3.90030587   -1.66361191    2.87066989
 H                  3.55649136   -1.22454026    3.80192751
 H                  5.22085587   -0.02044968    2.43915715
 H                  6.01778071   -0.97894405    0.29468956
 H                  5.09374145   -3.16801173   -0.49657808
 H                  3.44878792   -4.36709543    0.86996786
 H                  2.25601374   -4.66207791    2.80044072
 F                  2.04699930   -3.17833199   -1.24686526
 P                  2.29384759   -4.44365146   -2.28626856
 F                  2.49709744   -5.69086654   -3.30427528
 F                  1.49566556   -3.61346204   -3.44593658
 F                  3.70075687   -3.76832760   -2.75451538
 F                  3.06867428   -5.26351683   -1.10702101
 F                  0.86311881   -5.07835709   -1.76224374

 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 63 1.0 81 1.0 82 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 1.0 113 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 1.0 113 1.0 137 0.3
 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 1.5 116 1.0
 113
 114 115 1.0
 115 137 1.0
 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
 137 138 1.0
 138 139 1.0 140 1.0 141 1.0 142 1.0 143 1.0
 139
 140
 141
 142
 143

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

Rh I 0
SDD


