%mem=104GB
%nProcShared=24
%chk=Rh2_esp2_I_COOEt-x-t1.chk
#P B3LYP/GenECP OPT=(MaxCycle=100) Freq=NoRaman SCRF=(PCM,Solvent=Dichloromethane) EmpiricalDispersion=GD3BJ Geom=Connectivity

Rh2(esp)2-IAr-COOEt

1 1
 C                 -0.20661802    0.34195048    1.77044828
 C                  0.44019029    1.04299466    2.91482757
 C                  1.19595102    3.05762724    3.91338964
 H                  0.53258542    2.97069518    4.77696780
 H                  2.13651113    2.55179616    4.13871782
 C                 -1.09062651   -1.05272489   -2.07640674
 C                 -2.30273561   -1.77890212   -2.66269700
 C                 -3.14002145   -0.72839023   -3.46405941
 H                 -2.60659120   -0.50631962   -4.39328938
 H                 -4.08419080   -1.21328747   -3.73708606
 C                 -3.39410860    0.56167125   -2.71931806
 C                 -4.44321651    0.70721708   -1.80190701
 H                 -5.14237701   -0.10937684   -1.64533868
 C                 -4.61341068    1.90734987   -1.10965019
 H                 -5.43475761    2.00985034   -0.40736543
 C                 -2.53128486    1.64492280   -2.92029401
 H                 -1.72090927    1.54471753   -3.63670345
 C                 -1.80741304   -2.87353178   -3.62701081
 H                 -2.66855925   -3.37217122   -4.08393883
 H                 -1.18499953   -2.45151467   -4.41937527
 H                 -1.22245964   -3.62938372   -3.09119655
 C                 -3.14953967   -2.40936180   -1.55365097
 H                 -3.98864045   -2.95298918   -2.00012279
 H                 -2.56309636   -3.11126589   -0.95502489
 H                 -3.54977835   -1.65148850   -0.88253809
 C                  2.04584155   -2.32703168   -0.82350495
 C                  2.58045416   -3.75314819   -0.70687893
 C                  4.13514953   -3.69937479   -0.85181104
 H                  4.50223065   -4.72108046   -0.70480534
 H                  4.37036616   -3.41246470   -1.88132712
 C                  4.81541417   -2.75003988    0.10716575
 C                  5.22893235   -3.16201399    1.38047995
 H                  5.10322457   -4.19965245    1.67756376
 C                  5.81500385   -2.25105714    2.26103740
 H                  6.14529274   -2.58300249    3.24125346
 C                  5.01652474   -1.41426648   -0.26099599
 H                  4.72311548   -1.09108200   -1.25448110
 C                  1.99655880   -4.57482537   -1.87501480
 H                  2.25748144   -4.13065187   -2.83908854
 H                  2.39550997   -5.59387698   -1.83853959
 H                  0.90468865   -4.63528882   -1.80347770
 C                  2.17272837   -4.38487904    0.62960854
 H                  2.56850143   -5.40457726    0.68224848
 H                  2.55691668   -3.81806101    1.48042976
 H                  1.08392760   -4.43463294    0.71632985
 O                 -1.06478291   -0.87469316   -0.80870518
 O                 -0.19283534   -0.66095407   -2.88272130
 O                  1.40088871   -1.85246376    0.17721007
 O                  2.26540926   -1.69388025   -1.89984660
 O                  0.56263750    2.34969840    2.79539729
 Rh                 0.57978906   -0.00158313    0.05858263
 Rh                 1.52752708    0.21355313   -2.16793091
 O                  0.78450287    0.34383950    3.85192934
 C                  0.08365033    2.54961768   -1.37229008
 C                 -0.48023819    3.96968245   -1.44187640
 C                 -1.67453402    3.95806146   -2.45257595
 H                 -1.26294695    3.86744178   -3.46283317
 H                 -2.15730046    4.93937528   -2.38398851
 C                 -2.67725173    2.85084800   -2.22566643
 C                 -3.73717018    2.97351550   -1.31763374
 H                 -3.88975000    3.90954411   -0.78832510
 C                  0.61702551    4.91327553   -1.96896849
 H                  0.21233096    5.92659939   -2.05917829
 H                  0.97879344    4.59197047   -2.94877549
 H                  1.46739483    4.94578009   -1.27879862
 C                 -0.94202018    4.43165647   -0.05204883
 H                 -1.31148817    5.46042165   -0.11928451
 H                 -0.11559563    4.40461996    0.66324405
 H                 -1.74337164    3.80134711    0.33801893
 O                 -0.17495044    1.89091774   -0.30891992
 O                  0.74828052    2.10710051   -2.35656512
 C                  3.23621721    1.19740188   -0.03842827
 C                  4.48548518    1.85065074    0.55559444
 C                  5.71622953    0.96105540    0.19229687
 H                  6.59126533    1.42152099    0.66440189
 H                  5.86358327    1.01310018   -0.89083716
 C                  5.58383938   -0.48273305    0.61604353
 C                  5.98703302   -0.91803626    1.88509554
 H                  6.44899952   -0.21566143    2.57348441
 C                  4.65659591    3.23391538   -0.10544498
 H                  4.75083885    3.14442324   -1.19058063
 H                  5.55788589    3.71662041    0.28653357
 H                  3.80056680    3.88109116    0.11763975
 C                  4.35048827    2.01601142    2.07381736
 H                  5.26871251    2.45905715    2.47329812
 H                  4.17725159    1.06145261    2.57496225
 H                  3.51846647    2.68355026    2.31188619
 O                  2.31802651    0.83295578    0.77310775
 O                  3.19014772    1.06194126   -1.29975960
 I                 -2.39606848    0.54852540    1.90302070
 C                 -2.72607808   -1.60672184    1.85254774
 C                 -4.03791356   -2.06652133    1.73519643
 C                 -1.62802245   -2.44029459    1.94550610
 C                 -4.23204164   -3.45704163    1.70504581
 C                 -1.85449410   -3.82076128    1.91260099
 H                 -0.62127798   -2.05006525    2.03082278
 C                 -3.14910671   -4.32651598    1.79165626
 H                 -5.24251468   -3.83634550    1.61513984
 H                 -1.00551092   -4.49189478    1.98714904
 H                 -3.31596029   -5.39777484    1.76849361
 C                 -5.17965331   -1.12358227    1.64300846
 O                 -5.04973924    0.09217955    1.76929755
 O                 -6.33723152   -1.71470823    1.39160589
 C                 -7.49075865   -0.84841427    1.26993731
 H                 -7.64371787   -0.30048523    2.20123578
 H                 -7.34269830   -0.14968698    0.44440253
 H                 -8.32537627   -1.51668923    1.06892066
 C                  1.39920270    4.48959817    3.47248553
 H                  1.87899258    5.04964014    4.28123940
 H                  2.04281416    4.53897174    2.58827213
 H                  0.44364529    4.96810043    3.24003979

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

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

Rh I 0
SDD


